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 2o6c_1_B DATA FIRST_RESID 29 DATA SEQUENCE DEFPIGEDRD VGPLHVGGVY FQPVEXHPAP GAQPSKEEAD CHIEADIHAN DATA SEQUENCE EAGKDLGYGV GDFVPYLRVV AFLQKHGSEK VQKVXFAPXN AGDGPHYGAN DATA SEQUENCE VKFEEGLGTY KVRFEIAAPS HDEYSLHIDE QTGVSGRFWS EPLVAEWDDF DATA SEQUENCE EWKGPQW 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 29 D HA 0.000 nan 4.640 nan 0.000 0.175 29 D C 0.000 176.049 176.300 -0.419 0.000 2.045 29 D CA 0.000 53.830 54.000 -0.283 0.000 0.868 29 D CB 0.000 40.761 40.800 -0.064 0.000 0.688 30 E N 1.265 121.130 120.200 -0.557 0.000 2.195 30 E HA 0.646 4.997 4.350 0.002 0.000 0.271 30 E C -0.676 175.528 176.600 -0.659 0.000 0.923 30 E CA -0.779 55.399 56.400 -0.370 0.000 0.790 30 E CB 1.874 31.464 29.700 -0.184 0.000 1.155 30 E HN 0.141 nan 8.360 nan 0.000 0.402 31 F N 2.626 122.527 119.950 -0.081 0.000 2.529 31 F HA 0.348 4.876 4.527 0.002 0.000 0.320 31 F C -2.127 173.653 175.800 -0.033 0.000 1.118 31 F CA -2.515 55.396 58.000 -0.149 0.000 0.915 31 F CB 1.519 40.258 39.000 -0.433 0.000 1.161 31 F HN 0.215 nan 8.300 nan 0.000 0.445 32 P HA 0.235 nan 4.420 nan 0.000 0.275 32 P C 0.528 177.961 177.300 0.221 0.000 1.228 32 P CA -0.029 63.158 63.100 0.145 0.000 0.786 32 P CB 1.653 33.413 31.700 0.100 0.000 0.927 33 I N 0.342 120.865 120.570 -0.077 0.000 2.716 33 I HA 0.139 4.310 4.170 0.002 0.000 0.259 33 I C 1.414 177.309 176.117 -0.370 0.000 1.172 33 I CA 1.235 62.371 61.300 -0.274 0.000 1.478 33 I CB -0.141 37.309 38.000 -0.917 0.000 1.104 33 I HN 0.587 nan 8.210 nan 0.000 0.439 34 G N -0.270 108.206 108.800 -0.539 0.000 2.325 34 G HA2 0.180 4.141 3.960 0.002 0.000 0.295 34 G HA3 0.180 4.141 3.960 0.002 0.000 0.295 34 G C -1.557 173.378 174.900 0.057 0.000 1.274 34 G CA -0.687 44.289 45.100 -0.207 0.000 0.857 34 G HN -0.111 nan 8.290 nan 0.000 0.499 35 E N 0.365 120.784 120.200 0.366 0.000 2.390 35 E HA 0.413 4.764 4.350 0.002 0.000 0.261 35 E C -0.233 176.627 176.600 0.433 0.000 1.076 35 E CA -0.156 56.432 56.400 0.313 0.000 0.905 35 E CB 0.522 30.361 29.700 0.230 0.000 0.984 35 E HN 0.327 nan 8.360 nan 0.000 0.427 36 D N 2.083 122.630 120.400 0.246 0.000 2.400 36 D HA 0.084 4.725 4.640 0.002 0.000 0.238 36 D C -0.160 176.166 176.300 0.043 0.000 1.157 36 D CA 0.481 54.563 54.000 0.136 0.000 0.889 36 D CB 0.523 41.327 40.800 0.007 0.000 1.199 36 D HN 0.143 nan 8.370 nan 0.000 0.436 37 R N 1.423 121.872 120.500 -0.084 0.000 2.803 37 R HA 0.447 4.788 4.340 0.002 0.000 0.276 37 R C -0.820 175.374 176.300 -0.177 0.000 0.978 37 R CA -0.676 55.340 56.100 -0.140 0.000 0.939 37 R CB 1.426 31.584 30.300 -0.236 0.000 1.179 37 R HN 0.394 nan 8.270 nan 0.000 0.472 38 D N 1.586 121.928 120.400 -0.097 0.000 2.425 38 D HA 0.322 4.963 4.640 0.002 0.000 0.240 38 D C -0.861 175.388 176.300 -0.086 0.000 1.080 38 D CA -0.293 53.679 54.000 -0.046 0.000 0.836 38 D CB 2.415 43.239 40.800 0.041 0.000 1.125 38 D HN 0.033 nan 8.370 nan 0.000 0.525 39 V N 2.401 122.243 119.914 -0.120 0.000 2.419 39 V HA 0.545 4.666 4.120 0.002 0.000 0.287 39 V C 0.981 176.952 176.094 -0.205 0.000 1.017 39 V CA -0.269 61.933 62.300 -0.164 0.000 0.844 39 V CB 0.999 32.700 31.823 -0.202 0.000 1.011 39 V HN 0.863 nan 8.190 nan 0.000 0.429 40 G N 7.446 116.152 108.800 -0.156 0.000 2.583 40 G HA2 -0.208 3.753 3.960 0.002 0.000 0.292 40 G HA3 -0.208 3.753 3.960 0.002 0.000 0.292 40 G C -1.361 173.473 174.900 -0.110 0.000 1.203 40 G CA 0.418 45.428 45.100 -0.150 0.000 0.987 40 G HN 0.615 nan 8.290 nan 0.000 0.554 41 P HA 0.314 nan 4.420 nan 0.000 0.257 41 P C 0.235 177.501 177.300 -0.057 0.000 1.325 41 P CA 0.387 63.467 63.100 -0.034 0.000 0.850 41 P CB -0.083 31.653 31.700 0.061 0.000 1.324 42 L N 0.040 121.188 121.223 -0.125 0.000 2.329 42 L HA 0.455 4.796 4.340 0.002 0.000 0.279 42 L C -0.003 176.872 176.870 0.009 0.000 1.014 42 L CA -1.085 53.705 54.840 -0.083 0.000 0.814 42 L CB 1.546 43.489 42.059 -0.193 0.000 1.257 42 L HN -0.084 nan 8.230 nan 0.000 0.424 43 H N 2.234 121.312 119.070 0.014 0.000 2.556 43 H HA 0.556 5.113 4.556 0.002 0.000 0.310 43 H C -1.302 174.099 175.328 0.122 0.000 1.057 43 H CA -0.405 55.684 56.048 0.069 0.000 1.264 43 H CB 1.174 30.994 29.762 0.096 0.000 1.404 43 H HN 0.254 nan 8.280 nan 0.000 0.462 44 V N 5.178 124.977 119.914 -0.191 0.000 2.448 44 V HA 0.596 4.717 4.120 0.002 0.000 0.295 44 V C 0.674 176.816 176.094 0.080 0.000 1.025 44 V CA -0.307 62.007 62.300 0.023 0.000 0.859 44 V CB 1.540 33.406 31.823 0.070 0.000 0.988 44 V HN 0.967 nan 8.190 nan 0.000 0.431 45 G N 2.286 111.222 108.800 0.226 0.000 2.481 45 G HA2 0.736 4.697 3.960 0.002 0.000 0.315 45 G HA3 0.736 4.697 3.960 0.002 0.000 0.315 45 G C -0.466 174.592 174.900 0.264 0.000 1.231 45 G CA -0.626 44.618 45.100 0.240 0.000 0.968 45 G HN 1.052 nan 8.290 nan 0.000 0.482 46 G N -0.777 108.037 108.800 0.025 0.000 2.643 46 G HA2 0.749 4.710 3.960 0.002 0.000 0.305 46 G HA3 0.749 4.710 3.960 0.002 0.000 0.305 46 G C -0.755 174.082 174.900 -0.106 0.000 1.387 46 G CA -0.161 44.891 45.100 -0.080 0.000 0.982 46 G HN 1.588 nan 8.290 nan 0.000 0.501 47 V N 0.367 120.309 119.914 0.047 0.000 3.130 47 V HA 0.948 5.069 4.120 0.002 0.000 0.310 47 V C -1.146 175.058 176.094 0.184 0.000 1.158 47 V CA -1.433 60.946 62.300 0.131 0.000 1.029 47 V CB 1.460 33.390 31.823 0.179 0.000 1.057 47 V HN 1.264 nan 8.190 nan 0.000 0.436 48 Y N 1.715 122.112 120.300 0.162 0.000 2.581 48 Y HA 0.977 5.528 4.550 0.001 0.000 0.345 48 Y C -1.054 175.027 175.900 0.303 0.000 1.036 48 Y CA -1.560 56.568 58.100 0.045 0.000 1.042 48 Y CB 1.958 40.523 38.460 0.176 0.000 1.289 48 Y HN 1.076 nan 8.280 nan 0.000 0.471 49 F N -1.231 118.828 119.950 0.181 0.000 3.250 49 F HA 0.401 4.929 4.527 0.001 0.000 0.326 49 F C -1.189 174.128 175.800 -0.805 0.000 1.154 49 F CA -1.635 56.229 58.000 -0.226 0.000 0.870 49 F CB 0.660 39.553 39.000 -0.178 0.000 1.476 49 F HN 0.736 nan 8.300 nan 0.000 0.491 50 Q N 1.206 120.373 119.800 -1.056 0.000 2.428 50 Q HA 0.382 4.723 4.340 0.002 0.000 0.276 50 Q C -2.724 173.102 176.000 -0.290 0.000 1.059 50 Q CA -1.372 53.718 55.803 -1.189 0.000 0.923 50 Q CB 0.099 28.228 28.738 -1.016 0.000 1.283 50 Q HN 0.302 nan 8.270 nan 0.000 0.447 51 P HA -0.053 nan 4.420 nan 0.000 0.268 51 P C -0.750 176.534 177.300 -0.026 0.000 1.208 51 P CA -0.088 63.012 63.100 -0.001 0.000 0.777 51 P CB 0.739 32.479 31.700 0.067 0.000 0.875 52 V N -0.955 118.927 119.914 -0.054 0.000 3.113 52 V HA 0.618 4.739 4.120 0.002 0.000 0.316 52 V C -0.269 175.795 176.094 -0.051 0.000 1.125 52 V CA -0.818 61.425 62.300 -0.096 0.000 1.026 52 V CB 1.908 33.583 31.823 -0.247 0.000 1.080 52 V HN 0.491 nan 8.190 nan 0.000 0.444 56 P HA 0.491 nan 4.420 nan 0.000 0.270 56 P C -0.912 176.281 177.300 -0.178 0.000 1.223 56 P CA -0.493 62.275 63.100 -0.554 0.000 0.785 56 P CB 0.671 32.127 31.700 -0.406 0.000 0.923 57 A N 2.454 125.219 122.820 -0.091 0.000 2.404 57 A HA 0.454 4.775 4.320 0.002 0.000 0.273 57 A C -1.952 175.606 177.584 -0.044 0.000 1.144 57 A CA -0.950 51.066 52.037 -0.035 0.000 0.806 57 A CB -0.936 18.060 19.000 -0.006 0.000 1.080 57 A HN 0.431 nan 8.150 nan 0.000 0.509 58 P HA 0.406 nan 4.420 nan 0.000 0.277 58 P C 1.266 178.542 177.300 -0.040 0.000 1.240 58 P CA 0.694 63.773 63.100 -0.034 0.000 0.798 58 P CB 0.753 32.443 31.700 -0.017 0.000 0.979 59 G N 2.111 110.886 108.800 -0.041 0.000 2.674 59 G HA2 -0.305 3.656 3.960 0.002 0.000 0.375 59 G HA3 -0.305 3.656 3.960 0.002 0.000 0.375 59 G C 0.709 175.580 174.900 -0.049 0.000 1.175 59 G CA 0.900 45.972 45.100 -0.046 0.000 0.925 59 G HN 0.828 nan 8.290 nan 0.000 0.606 60 A N -0.378 122.403 122.820 -0.064 0.000 2.630 60 A HA 0.551 4.872 4.320 0.002 0.000 0.290 60 A C 0.824 178.361 177.584 -0.079 0.000 1.267 60 A CA 0.372 52.371 52.037 -0.063 0.000 0.950 60 A CB 0.102 19.064 19.000 -0.064 0.000 1.144 60 A HN 0.579 nan 8.150 nan 0.000 0.527 61 Q N 1.850 121.601 119.800 -0.081 0.000 2.364 61 Q HA 0.226 4.567 4.340 0.002 0.000 0.267 61 Q C -2.083 173.877 176.000 -0.067 0.000 0.999 61 Q CA -1.546 54.201 55.803 -0.094 0.000 0.886 61 Q CB 0.703 29.392 28.738 -0.082 0.000 1.243 61 Q HN 0.366 nan 8.270 nan 0.000 0.415 62 P HA -0.045 nan 4.420 nan 0.000 0.272 62 P C -0.436 176.851 177.300 -0.020 0.000 1.223 62 P CA -0.137 62.935 63.100 -0.046 0.000 0.784 62 P CB 0.733 32.400 31.700 -0.057 0.000 0.923 63 S N 1.003 116.701 115.700 -0.003 0.000 2.606 63 S HA 0.042 4.513 4.470 0.002 0.000 0.257 63 S C 1.379 175.992 174.600 0.022 0.000 1.327 63 S CA -0.292 57.914 58.200 0.011 0.000 0.984 63 S CB 0.546 63.756 63.200 0.017 0.000 0.941 63 S HN 0.554 nan 8.310 nan 0.000 0.576 64 K N 0.281 120.697 120.400 0.028 0.000 2.103 64 K HA -0.155 4.166 4.320 0.002 0.000 0.207 64 K C 1.737 178.374 176.600 0.060 0.000 1.048 64 K CA 1.594 57.904 56.287 0.038 0.000 0.930 64 K CB -0.178 32.340 32.500 0.029 0.000 0.716 64 K HN 0.629 nan 8.250 nan 0.000 0.444 65 E N 0.704 120.936 120.200 0.054 0.000 2.107 65 E HA -0.144 4.207 4.350 0.002 0.000 0.191 65 E C 1.799 178.442 176.600 0.071 0.000 0.982 65 E CA 1.184 57.624 56.400 0.067 0.000 0.809 65 E CB 0.060 29.792 29.700 0.053 0.000 0.756 65 E HN 0.460 nan 8.360 nan 0.000 0.459 66 E N 0.793 121.024 120.200 0.051 0.000 2.216 66 E HA 0.064 4.415 4.350 0.002 0.000 0.192 66 E C 0.691 177.322 176.600 0.051 0.000 0.988 66 E CA 0.388 56.816 56.400 0.045 0.000 0.834 66 E CB 0.124 29.836 29.700 0.021 0.000 0.772 66 E HN 0.074 nan 8.360 nan 0.000 0.479 67 A N 1.179 124.027 122.820 0.048 0.000 2.386 67 A HA 0.015 4.336 4.320 0.002 0.000 0.248 67 A C 0.446 178.101 177.584 0.117 0.000 1.082 67 A CA -0.275 51.782 52.037 0.034 0.000 0.789 67 A CB 0.402 19.407 19.000 0.009 0.000 1.025 67 A HN -0.034 nan 8.150 nan 0.000 0.490 68 D N -0.773 119.680 120.400 0.088 0.000 2.162 68 D HA 0.077 4.718 4.640 0.002 0.000 0.205 68 D C 0.829 177.369 176.300 0.399 0.000 0.964 68 D CA 1.959 56.117 54.000 0.264 0.000 0.847 68 D CB -0.025 40.869 40.800 0.155 0.000 0.988 68 D HN 0.819 nan 8.370 nan 0.000 0.480 69 C N -2.140 117.243 119.300 0.137 0.000 3.272 69 C HA 0.648 5.109 4.460 0.002 0.000 0.363 69 C C -0.887 174.065 174.990 -0.062 0.000 1.514 69 C CA -1.010 58.114 59.018 0.176 0.000 1.185 69 C CB 1.424 29.382 27.740 0.363 0.000 1.716 69 C HN 0.246 nan 8.230 nan 0.000 0.440 70 H N -0.198 118.691 119.070 -0.301 0.000 2.489 70 H HA 0.845 5.401 4.556 0.001 0.000 0.343 70 H C -0.995 174.017 175.328 -0.526 0.000 1.086 70 H CA -0.493 55.284 56.048 -0.450 0.000 1.198 70 H CB 1.030 30.421 29.762 -0.619 0.000 1.490 70 H HN 0.730 nan 8.280 nan 0.000 0.504 71 I N 4.093 124.253 120.570 -0.683 0.000 2.474 71 I HA 0.300 4.471 4.170 0.002 0.000 0.294 71 I C -0.410 175.514 176.117 -0.322 0.000 1.005 71 I CA -0.624 60.476 61.300 -0.333 0.000 1.113 71 I CB 1.941 39.879 38.000 -0.104 0.000 1.289 71 I HN 0.556 nan 8.210 nan 0.000 0.436 72 E N 4.106 124.188 120.200 -0.197 0.000 2.238 72 E HA 0.674 5.025 4.350 0.002 0.000 0.267 72 E C -1.051 175.424 176.600 -0.208 0.000 0.887 72 E CA -0.926 55.359 56.400 -0.191 0.000 0.769 72 E CB 2.543 32.212 29.700 -0.051 0.000 1.187 72 E HN 0.662 nan 8.360 nan 0.000 0.416 73 A N 3.273 125.812 122.820 -0.468 0.000 2.258 73 A HA 0.317 4.638 4.320 0.002 0.000 0.316 73 A C -0.884 176.734 177.584 0.057 0.000 1.279 73 A CA -0.746 51.096 52.037 -0.324 0.000 0.876 73 A CB 0.496 18.890 19.000 -1.010 0.000 1.170 73 A HN 0.502 nan 8.150 nan 0.000 0.520 74 D N 2.793 123.328 120.400 0.225 0.000 2.373 74 D HA 0.428 5.069 4.640 0.002 0.000 0.227 74 D C -0.561 175.916 176.300 0.295 0.000 1.091 74 D CA 0.437 54.639 54.000 0.337 0.000 0.840 74 D CB 1.361 42.419 40.800 0.430 0.000 1.060 74 D HN 0.438 nan 8.370 nan 0.000 0.502 75 I N 2.715 123.382 120.570 0.162 0.000 2.389 75 I HA 0.257 4.428 4.170 0.002 0.000 0.288 75 I C -0.469 175.497 176.117 -0.252 0.000 0.999 75 I CA -0.569 60.753 61.300 0.037 0.000 1.129 75 I CB 1.142 39.145 38.000 0.004 0.000 1.288 75 I HN 0.232 nan 8.210 nan 0.000 0.444 76 H N 3.452 122.591 119.070 0.116 0.000 2.895 76 H HA 0.656 5.213 4.556 0.002 0.000 0.373 76 H C -0.240 175.096 175.328 0.014 0.000 1.174 76 H CA -0.669 55.421 56.048 0.070 0.000 1.144 76 H CB 1.801 31.643 29.762 0.133 0.000 1.793 76 H HN 0.677 nan 8.280 nan 0.000 0.551 77 A N 2.032 124.884 122.820 0.054 0.000 2.462 77 A HA 0.253 4.574 4.320 0.002 0.000 0.243 77 A C 0.263 177.898 177.584 0.085 0.000 1.076 77 A CA -0.418 51.627 52.037 0.013 0.000 0.773 77 A CB -0.310 18.693 19.000 0.005 0.000 1.010 77 A HN 0.836 nan 8.150 nan 0.000 0.493 78 N N 1.040 119.786 118.700 0.077 0.000 2.681 78 N HA 0.250 4.990 4.740 0.002 0.000 0.311 78 N C 0.497 176.042 175.510 0.059 0.000 1.303 78 N CA -0.506 52.585 53.050 0.069 0.000 0.926 78 N CB 0.118 38.657 38.487 0.086 0.000 1.136 78 N HN 0.463 nan 8.380 nan 0.000 0.592 79 E N -0.581 119.646 120.200 0.045 0.000 2.118 79 E HA -0.166 4.184 4.350 0.002 0.000 0.195 79 E C 1.559 178.189 176.600 0.049 0.000 0.992 79 E CA 1.693 58.118 56.400 0.042 0.000 0.804 79 E CB -0.717 29.001 29.700 0.029 0.000 0.741 79 E HN 0.699 nan 8.360 nan 0.000 0.458 80 A N 0.207 123.055 122.820 0.048 0.000 2.067 80 A HA 0.221 4.542 4.320 0.002 0.000 0.217 80 A C 1.707 179.337 177.584 0.076 0.000 1.156 80 A CA 1.570 53.637 52.037 0.049 0.000 0.683 80 A CB -0.359 18.660 19.000 0.032 0.000 0.808 80 A HN 0.319 nan 8.150 nan 0.000 0.455 81 G N -0.019 108.849 108.800 0.113 0.000 2.720 81 G HA2 -0.432 3.529 3.960 0.002 0.000 0.293 81 G HA3 -0.432 3.529 3.960 0.002 0.000 0.293 81 G C 1.087 176.097 174.900 0.183 0.000 1.256 81 G CA 0.707 45.892 45.100 0.142 0.000 0.974 81 G HN 0.463 nan 8.290 nan 0.000 0.551 82 K N 0.731 121.200 120.400 0.114 0.000 2.211 82 K HA -0.024 4.297 4.320 0.002 0.000 0.204 82 K C 1.905 178.529 176.600 0.039 0.000 1.047 82 K CA 1.186 57.520 56.287 0.078 0.000 0.935 82 K CB -0.200 32.330 32.500 0.051 0.000 0.728 82 K HN 0.378 nan 8.250 nan 0.000 0.452 83 D N 0.954 121.378 120.400 0.040 0.000 2.221 83 D HA -0.113 4.528 4.640 0.002 0.000 0.204 83 D C 1.257 177.538 176.300 -0.032 0.000 0.982 83 D CA 0.953 54.958 54.000 0.009 0.000 0.857 83 D CB 0.161 40.975 40.800 0.023 0.000 0.934 83 D HN 0.167 nan 8.370 nan 0.000 0.475 84 L N -1.604 119.603 121.223 -0.027 0.000 2.607 84 L HA 0.258 4.598 4.340 0.002 0.000 0.228 84 L C 1.608 178.310 176.870 -0.280 0.000 1.123 84 L CA 0.403 55.147 54.840 -0.160 0.000 0.890 84 L CB 0.502 42.498 42.059 -0.105 0.000 1.103 84 L HN 0.157 nan 8.230 nan 0.000 0.468 85 G N -1.361 107.333 108.800 -0.177 0.000 2.194 85 G HA2 -0.293 3.668 3.960 0.002 0.000 0.236 85 G HA3 -0.293 3.668 3.960 0.002 0.000 0.236 85 G C 0.060 174.844 174.900 -0.192 0.000 0.987 85 G CA -0.409 44.565 45.100 -0.210 0.000 0.635 85 G HN 0.200 nan 8.290 nan 0.000 0.520 86 Y N 0.818 121.139 120.300 0.036 0.000 2.299 86 Y HA 0.514 5.065 4.550 0.002 0.000 0.335 86 Y C 1.388 177.317 175.900 0.048 0.000 1.287 86 Y CA 0.306 58.441 58.100 0.058 0.000 1.424 86 Y CB 0.638 39.142 38.460 0.073 0.000 1.326 86 Y HN 0.269 nan 8.280 nan 0.000 0.567 87 G N 0.089 109.037 108.800 0.246 0.000 2.389 87 G HA2 0.455 4.416 3.960 0.002 0.000 0.317 87 G HA3 0.455 4.416 3.960 0.002 0.000 0.317 87 G C -1.076 173.910 174.900 0.144 0.000 1.137 87 G CA -0.729 44.460 45.100 0.149 0.000 0.870 87 G HN 0.488 nan 8.290 nan 0.000 0.496 88 V N 1.672 121.643 119.914 0.096 0.000 2.617 88 V HA 0.380 4.501 4.120 0.002 0.000 0.304 88 V C 1.688 177.822 176.094 0.067 0.000 1.040 88 V CA 1.821 64.164 62.300 0.073 0.000 1.149 88 V CB 0.507 32.353 31.823 0.039 0.000 0.914 88 V HN 1.767 nan 8.190 nan 0.000 0.487 89 G N 3.687 112.531 108.800 0.073 0.000 2.217 89 G HA2 -0.199 3.762 3.960 0.002 0.000 0.246 89 G HA3 -0.199 3.762 3.960 0.002 0.000 0.246 89 G C -0.054 174.962 174.900 0.194 0.000 0.990 89 G CA 0.054 45.193 45.100 0.066 0.000 0.627 89 G HN 0.692 nan 8.290 nan 0.000 0.522 90 D N 0.319 120.839 120.400 0.199 0.000 2.414 90 D HA 0.430 5.071 4.640 0.002 0.000 0.242 90 D C 0.584 177.037 176.300 0.255 0.000 1.129 90 D CA -0.356 53.788 54.000 0.240 0.000 0.885 90 D CB 0.415 41.347 40.800 0.221 0.000 1.198 90 D HN 0.177 nan 8.370 nan 0.000 0.437 91 F N 2.389 122.403 119.950 0.107 0.000 2.563 91 F HA 0.144 4.672 4.527 0.002 0.000 0.363 91 F C -0.215 175.513 175.800 -0.120 0.000 1.123 91 F CA -0.380 57.525 58.000 -0.159 0.000 1.307 91 F CB 0.531 39.431 39.000 -0.167 0.000 1.115 91 F HN 0.024 nan 8.300 nan 0.000 0.592 92 V N 8.516 127.814 119.914 -1.026 0.000 2.294 92 V HA 0.301 4.422 4.120 0.002 0.000 0.272 92 V C -1.981 173.567 176.094 -0.911 0.000 1.027 92 V CA -1.478 60.337 62.300 -0.807 0.000 0.823 92 V CB 0.471 31.917 31.823 -0.628 0.000 1.030 92 V HN 0.660 nan 8.190 nan 0.000 0.457 93 P HA 0.352 nan 4.420 nan 0.000 0.279 93 P C -0.430 176.829 177.300 -0.069 0.000 1.276 93 P CA -0.244 62.652 63.100 -0.341 0.000 0.801 93 P CB 0.598 32.194 31.700 -0.174 0.000 1.127 94 Y N -4.371 115.937 120.300 0.013 0.000 4.841 94 Y HA -0.226 4.325 4.550 0.002 0.000 0.242 94 Y C 0.623 176.467 175.900 -0.093 0.000 1.002 94 Y CA 0.180 58.255 58.100 -0.042 0.000 2.011 94 Y CB -2.465 35.897 38.460 -0.163 0.000 1.554 94 Y HN 0.164 nan 8.280 nan 0.000 0.618 95 L N 0.562 121.816 121.223 0.052 0.000 2.456 95 L HA 0.483 4.824 4.340 0.002 0.000 0.257 95 L C 0.515 177.309 176.870 -0.127 0.000 1.162 95 L CA -0.551 54.220 54.840 -0.113 0.000 0.808 95 L CB 0.825 42.726 42.059 -0.264 0.000 1.136 95 L HN -0.004 nan 8.230 nan 0.000 0.466 96 R N 0.904 121.330 120.500 -0.124 0.000 2.337 96 R HA 0.510 4.851 4.340 0.002 0.000 0.319 96 R C -1.329 174.908 176.300 -0.104 0.000 0.954 96 R CA -0.367 55.689 56.100 -0.074 0.000 0.840 96 R CB 1.613 31.900 30.300 -0.021 0.000 1.164 96 R HN 0.241 nan 8.270 nan 0.000 0.472 97 V N 3.804 123.632 119.914 -0.143 0.000 2.459 97 V HA 0.570 4.691 4.120 0.002 0.000 0.295 97 V C -0.306 175.831 176.094 0.072 0.000 1.029 97 V CA -0.797 61.442 62.300 -0.102 0.000 0.874 97 V CB 1.938 33.536 31.823 -0.374 0.000 0.985 97 V HN 0.418 nan 8.190 nan 0.000 0.438 98 V N 2.924 122.866 119.914 0.046 0.000 2.876 98 V HA 0.897 5.018 4.120 0.002 0.000 0.312 98 V C 0.021 176.045 176.094 -0.116 0.000 1.085 98 V CA -0.613 61.602 62.300 -0.143 0.000 0.945 98 V CB 2.106 33.788 31.823 -0.235 0.000 1.017 98 V HN 1.023 nan 8.190 nan 0.000 0.428 99 A N 3.206 125.798 122.820 -0.380 0.000 2.350 99 A HA 0.944 5.265 4.320 0.002 0.000 0.324 99 A C -1.361 175.990 177.584 -0.390 0.000 1.118 99 A CA -0.352 51.641 52.037 -0.073 0.000 0.783 99 A CB 0.931 19.952 19.000 0.035 0.000 1.236 99 A HN 0.613 nan 8.150 nan 0.000 0.457 100 F N 1.317 121.356 119.950 0.148 0.000 2.467 100 F HA 0.568 5.096 4.527 0.002 0.000 0.336 100 F C -0.184 175.703 175.800 0.145 0.000 1.123 100 F CA -0.390 57.670 58.000 0.099 0.000 0.964 100 F CB 1.924 40.982 39.000 0.097 0.000 1.136 100 F HN 0.331 nan 8.300 nan 0.000 0.447 101 L N 3.503 124.892 121.223 0.277 0.000 2.333 101 L HA 0.587 4.928 4.340 0.002 0.000 0.280 101 L C -0.720 176.399 176.870 0.415 0.000 1.004 101 L CA -0.658 54.384 54.840 0.337 0.000 0.820 101 L CB 1.962 44.150 42.059 0.215 0.000 1.247 101 L HN 0.597 nan 8.230 nan 0.000 0.416 102 Q N 3.658 123.736 119.800 0.463 0.000 2.275 102 Q HA 0.270 4.611 4.340 0.002 0.000 0.266 102 Q C -1.047 175.051 176.000 0.162 0.000 1.002 102 Q CA -0.760 55.223 55.803 0.300 0.000 0.761 102 Q CB 2.220 31.083 28.738 0.208 0.000 1.255 102 Q HN 0.492 nan 8.270 nan 0.000 0.446 103 K N 3.251 123.562 120.400 -0.147 0.000 2.368 103 K HA 0.100 4.421 4.320 0.002 0.000 0.282 103 K C -0.751 175.775 176.600 -0.123 0.000 1.035 103 K CA -0.189 55.733 56.287 -0.608 0.000 0.973 103 K CB 0.504 32.611 32.500 -0.654 0.000 0.957 103 K HN 0.678 nan 8.250 nan 0.000 0.474 104 H N 2.175 121.105 119.070 -0.233 0.000 3.070 104 H HA -0.026 4.531 4.556 0.002 0.000 0.313 104 H C 1.096 176.364 175.328 -0.099 0.000 0.997 104 H CA 0.742 56.725 56.048 -0.108 0.000 1.438 104 H CB 0.609 30.323 29.762 -0.080 0.000 1.455 104 H HN 1.046 nan 8.280 nan 0.000 0.575 105 G N 2.666 111.484 108.800 0.029 0.000 2.195 105 G HA2 -0.290 3.671 3.960 0.002 0.000 0.224 105 G HA3 -0.290 3.671 3.960 0.002 0.000 0.224 105 G C 0.291 175.188 174.900 -0.004 0.000 0.990 105 G CA 0.158 45.259 45.100 0.001 0.000 0.639 105 G HN 0.701 nan 8.290 nan 0.000 0.514 106 S N -0.548 115.151 115.700 -0.002 0.000 2.537 106 S HA 0.661 5.132 4.470 0.002 0.000 0.301 106 S C 0.864 175.476 174.600 0.019 0.000 1.092 106 S CA -0.120 58.084 58.200 0.006 0.000 1.048 106 S CB 1.680 64.882 63.200 0.004 0.000 1.053 106 S HN 0.128 nan 8.310 nan 0.000 0.501 107 E N 1.768 121.981 120.200 0.023 0.000 2.447 107 E HA 0.115 4.466 4.350 0.002 0.000 0.195 107 E C -0.166 176.460 176.600 0.043 0.000 1.028 107 E CA 0.335 56.750 56.400 0.026 0.000 0.876 107 E CB 0.239 29.949 29.700 0.018 0.000 0.885 107 E HN 0.565 nan 8.360 nan 0.000 0.500 108 K N 1.139 121.571 120.400 0.053 0.000 2.326 108 K HA 0.263 4.584 4.320 0.002 0.000 0.275 108 K C -0.275 176.390 176.600 0.108 0.000 1.018 108 K CA -0.050 56.282 56.287 0.073 0.000 0.962 108 K CB 1.688 34.233 32.500 0.075 0.000 0.953 108 K HN -0.218 nan 8.250 nan 0.000 0.475 109 V N 2.853 122.839 119.914 0.120 0.000 2.588 109 V HA 0.175 4.296 4.120 0.002 0.000 0.304 109 V C -0.466 175.728 176.094 0.166 0.000 1.042 109 V CA -0.821 61.583 62.300 0.173 0.000 0.877 109 V CB 1.624 33.559 31.823 0.187 0.000 0.996 109 V HN 0.721 nan 8.190 nan 0.000 0.425 110 Q N 3.828 123.727 119.800 0.165 0.000 2.271 110 Q HA 0.480 4.821 4.340 0.002 0.000 0.258 110 Q C -0.707 175.294 176.000 0.001 0.000 0.936 110 Q CA -0.653 55.190 55.803 0.068 0.000 0.909 110 Q CB 1.636 30.392 28.738 0.030 0.000 1.253 110 Q HN 0.688 nan 8.270 nan 0.000 0.440 111 K N 2.987 123.331 120.400 -0.093 0.000 2.185 111 K HA 0.492 4.813 4.320 0.002 0.000 0.269 111 K C -1.191 175.178 176.600 -0.386 0.000 0.987 111 K CA -0.501 55.588 56.287 -0.330 0.000 0.865 111 K CB 1.229 33.570 32.500 -0.264 0.000 1.090 111 K HN 0.475 nan 8.250 nan 0.000 0.450 115 A N 1.521 124.499 122.820 0.263 0.000 2.475 115 A HA 0.938 5.259 4.320 0.002 0.000 0.301 115 A C -3.008 174.675 177.584 0.166 0.000 1.059 115 A CA -1.750 50.394 52.037 0.177 0.000 0.710 115 A CB 2.185 21.232 19.000 0.079 0.000 1.288 115 A HN 0.267 nan 8.150 nan 0.000 0.408 119 A N 0.076 122.918 122.820 0.036 0.000 2.373 119 A HA 0.823 5.144 4.320 0.002 0.000 0.291 119 A C 1.290 178.868 177.584 -0.011 0.000 1.171 119 A CA 0.068 52.124 52.037 0.033 0.000 0.922 119 A CB -0.061 18.991 19.000 0.087 0.000 1.400 119 A HN 0.601 nan 8.150 nan 0.000 0.474 120 G N -0.291 108.487 108.800 -0.036 0.000 2.470 120 G HA2 -0.124 3.837 3.960 0.002 0.000 0.220 120 G HA3 -0.124 3.837 3.960 0.002 0.000 0.220 120 G C 0.456 175.331 174.900 -0.041 0.000 1.121 120 G CA 1.423 46.494 45.100 -0.049 0.000 0.766 120 G HN 0.823 nan 8.290 nan 0.000 0.553 121 D N -0.377 120.017 120.400 -0.009 0.000 2.427 121 D HA 0.379 5.020 4.640 0.002 0.000 0.224 121 D C 1.073 177.348 176.300 -0.042 0.000 1.157 121 D CA 0.233 54.232 54.000 -0.002 0.000 0.828 121 D CB -0.234 40.580 40.800 0.024 0.000 0.974 121 D HN 0.557 nan 8.370 nan 0.000 0.498 122 G N 0.951 109.682 108.800 -0.114 0.000 2.566 122 G HA2 -0.102 3.859 3.960 0.002 0.000 0.599 122 G HA3 -0.102 3.859 3.960 0.002 0.000 0.599 122 G C -2.998 171.557 174.900 -0.574 0.000 1.292 122 G CA -0.697 44.231 45.100 -0.286 0.000 0.922 122 G HN 0.166 nan 8.290 nan 0.000 0.514 123 P HA 0.375 nan 4.420 nan 0.000 0.275 123 P C -0.653 175.842 177.300 -1.342 0.000 1.228 123 P CA 0.330 62.802 63.100 -1.047 0.000 0.786 123 P CB 0.772 31.565 31.700 -1.512 0.000 0.927 124 H N 0.107 118.804 119.070 -0.620 0.000 2.960 124 H HA 0.288 4.845 4.556 0.002 0.000 0.323 124 H C -0.920 174.190 175.328 -0.364 0.000 1.326 124 H CA -0.261 55.597 56.048 -0.317 0.000 1.124 124 H CB 0.751 30.470 29.762 -0.072 0.000 1.853 124 H HN 0.344 nan 8.280 nan 0.000 0.536 125 Y N 0.056 120.411 120.300 0.091 0.000 2.331 125 Y HA 0.541 5.091 4.550 0.001 0.000 0.338 125 Y C 0.762 176.565 175.900 -0.161 0.000 0.976 125 Y CA -0.164 57.906 58.100 -0.049 0.000 1.137 125 Y CB 1.921 40.250 38.460 -0.218 0.000 1.172 125 Y HN 0.765 nan 8.280 nan 0.000 0.478 126 G N 0.858 109.767 108.800 0.182 0.000 2.694 126 G HA2 0.839 4.800 3.960 0.002 0.000 0.290 126 G HA3 0.839 4.800 3.960 0.002 0.000 0.290 126 G C -1.899 173.119 174.900 0.198 0.000 1.386 126 G CA -0.844 44.357 45.100 0.168 0.000 0.872 126 G HN 0.775 nan 8.290 nan 0.000 0.475 127 A N 0.426 123.096 122.820 -0.250 0.000 2.577 127 A HA 0.691 5.012 4.320 0.002 0.000 0.297 127 A C -1.036 176.271 177.584 -0.460 0.000 1.060 127 A CA -0.810 51.061 52.037 -0.277 0.000 0.697 127 A CB 1.472 20.228 19.000 -0.406 0.000 1.281 127 A HN 0.527 nan 8.150 nan 0.000 0.402 128 N N 0.082 118.703 118.700 -0.131 0.000 2.525 128 N HA 0.552 5.293 4.740 0.002 0.000 0.271 128 N C -0.148 175.207 175.510 -0.258 0.000 1.194 128 N CA 0.277 53.275 53.050 -0.086 0.000 0.964 128 N CB 1.490 39.981 38.487 0.006 0.000 1.126 128 N HN 1.154 nan 8.380 nan 0.000 0.452 129 V N -1.512 118.207 119.914 -0.325 0.000 3.114 129 V HA 0.656 4.777 4.120 0.002 0.000 0.308 129 V C -0.728 175.094 176.094 -0.453 0.000 1.168 129 V CA -1.028 60.989 62.300 -0.470 0.000 1.015 129 V CB 2.169 33.548 31.823 -0.739 0.000 1.050 129 V HN 0.573 nan 8.190 nan 0.000 0.433 130 K N 1.901 122.034 120.400 -0.445 0.000 2.545 130 K HA 0.597 4.918 4.320 0.002 0.000 0.252 130 K C -1.686 174.703 176.600 -0.352 0.000 0.948 130 K CA -0.628 55.493 56.287 -0.277 0.000 0.827 130 K CB 1.442 33.878 32.500 -0.106 0.000 1.128 130 K HN 0.639 nan 8.250 nan 0.000 0.429 131 F N 3.819 123.617 119.950 -0.253 0.000 2.490 131 F HA 0.072 4.600 4.527 0.001 0.000 0.357 131 F C 1.359 177.151 175.800 -0.013 0.000 1.166 131 F CA 0.131 57.992 58.000 -0.231 0.000 1.116 131 F CB 0.750 39.499 39.000 -0.417 0.000 1.171 131 F HN 0.739 nan 8.300 nan 0.000 0.576 132 E N 1.494 121.774 120.200 0.133 0.000 2.130 132 E HA -0.206 4.145 4.350 0.002 0.000 0.196 132 E C 1.310 178.023 176.600 0.187 0.000 0.998 132 E CA 1.346 57.824 56.400 0.129 0.000 0.806 132 E CB 0.092 29.840 29.700 0.081 0.000 0.738 132 E HN 0.540 nan 8.360 nan 0.000 0.459 133 E N -0.130 120.237 120.200 0.278 0.000 2.465 133 E HA 0.125 4.476 4.350 0.002 0.000 0.191 133 E C 0.924 177.690 176.600 0.276 0.000 1.053 133 E CA 0.561 57.107 56.400 0.243 0.000 0.869 133 E CB 0.374 30.196 29.700 0.203 0.000 0.977 133 E HN 0.283 nan 8.360 nan 0.000 0.483 134 G N 1.389 110.407 108.800 0.363 0.000 2.562 134 G HA2 -0.312 3.649 3.960 0.002 0.000 0.250 134 G HA3 -0.312 3.649 3.960 0.002 0.000 0.250 134 G C -0.105 175.061 174.900 0.443 0.000 1.269 134 G CA -0.237 45.082 45.100 0.365 0.000 0.919 134 G HN 0.211 nan 8.290 nan 0.000 0.574 135 L N 1.454 122.817 121.223 0.232 0.000 2.461 135 L HA 0.528 4.869 4.340 0.002 0.000 0.272 135 L C 1.339 178.244 176.870 0.058 0.000 1.197 135 L CA 0.933 55.808 54.840 0.058 0.000 0.836 135 L CB 0.153 42.126 42.059 -0.144 0.000 1.105 135 L HN 2.045 nan 8.230 nan 0.000 0.477 136 G N 1.143 109.944 108.800 0.002 0.000 2.362 136 G HA2 0.094 4.055 3.960 0.002 0.000 0.288 136 G HA3 0.094 4.055 3.960 0.002 0.000 0.288 136 G C -1.207 173.626 174.900 -0.111 0.000 1.305 136 G CA -0.867 44.178 45.100 -0.093 0.000 0.910 136 G HN 0.430 nan 8.290 nan 0.000 0.518 137 T N 0.674 115.069 114.554 -0.264 0.000 2.799 137 T HA 0.658 5.009 4.350 0.002 0.000 0.286 137 T C -1.116 173.257 174.700 -0.546 0.000 0.973 137 T CA 0.178 62.053 62.100 -0.375 0.000 1.035 137 T CB 1.007 69.573 68.868 -0.504 0.000 0.932 137 T HN 0.401 nan 8.240 nan 0.000 0.469 138 Y N 1.038 121.197 120.300 -0.235 0.000 2.524 138 Y HA 0.441 4.992 4.550 0.001 0.000 0.344 138 Y C 0.604 176.613 175.900 0.182 0.000 1.012 138 Y CA -1.168 56.960 58.100 0.046 0.000 1.068 138 Y CB 1.628 40.257 38.460 0.281 0.000 1.249 138 Y HN 0.372 nan 8.280 nan 0.000 0.468 139 K N 1.978 122.643 120.400 0.442 0.000 2.227 139 K HA 0.571 4.892 4.320 0.002 0.000 0.280 139 K C -1.341 175.492 176.600 0.388 0.000 1.041 139 K CA -0.538 55.985 56.287 0.394 0.000 0.905 139 K CB 1.272 33.957 32.500 0.308 0.000 1.068 139 K HN 0.318 nan 8.250 nan 0.000 0.470 140 V N 4.165 124.289 119.914 0.350 0.000 2.483 140 V HA 0.366 4.487 4.120 0.002 0.000 0.297 140 V C -0.419 175.840 176.094 0.274 0.000 1.027 140 V CA -0.852 61.633 62.300 0.308 0.000 0.855 140 V CB 1.494 33.428 31.823 0.184 0.000 0.995 140 V HN 0.702 nan 8.190 nan 0.000 0.424 141 R N 4.584 125.270 120.500 0.310 0.000 2.476 141 R HA 0.572 4.913 4.340 0.002 0.000 0.305 141 R C -1.820 174.796 176.300 0.526 0.000 0.965 141 R CA -0.537 55.725 56.100 0.270 0.000 0.867 141 R CB 1.127 31.577 30.300 0.250 0.000 1.176 141 R HN 0.442 nan 8.270 nan 0.000 0.447 142 F N 2.554 122.638 119.950 0.223 0.000 2.410 142 F HA 0.381 4.908 4.527 0.001 0.000 0.349 142 F C 0.339 176.230 175.800 0.152 0.000 1.117 142 F CA -0.971 57.165 58.000 0.226 0.000 1.104 142 F CB 1.653 40.773 39.000 0.200 0.000 1.122 142 F HN 0.434 nan 8.300 nan 0.000 0.483 143 E N 4.202 124.626 120.200 0.374 0.000 2.158 143 E HA 0.502 4.853 4.350 0.002 0.000 0.271 143 E C -0.966 175.734 176.600 0.168 0.000 0.911 143 E CA -0.499 56.055 56.400 0.257 0.000 0.767 143 E CB 2.249 32.149 29.700 0.334 0.000 1.120 143 E HN 0.412 nan 8.360 nan 0.000 0.405 144 I N 2.647 123.292 120.570 0.126 0.000 2.411 144 I HA 0.359 4.530 4.170 0.002 0.000 0.284 144 I C -0.203 176.095 176.117 0.301 0.000 1.012 144 I CA -0.492 60.871 61.300 0.104 0.000 1.119 144 I CB 1.671 39.677 38.000 0.009 0.000 1.261 144 I HN 0.445 nan 8.210 nan 0.000 0.448 145 A N 4.752 127.715 122.820 0.237 0.000 2.303 145 A HA 0.879 5.200 4.320 0.002 0.000 0.317 145 A C 0.356 177.988 177.584 0.079 0.000 1.149 145 A CA -0.442 51.742 52.037 0.244 0.000 0.822 145 A CB 0.907 19.954 19.000 0.079 0.000 1.131 145 A HN 0.780 nan 8.150 nan 0.000 0.493 146 A N 2.678 125.289 122.820 -0.349 0.000 2.366 146 A HA 0.572 4.893 4.320 0.002 0.000 0.250 146 A C -2.300 174.918 177.584 -0.609 0.000 1.099 146 A CA -1.025 50.454 52.037 -0.930 0.000 0.794 146 A CB -0.785 17.308 19.000 -1.511 0.000 1.056 146 A HN 0.618 nan 8.150 nan 0.000 0.499 147 P HA 0.091 nan 4.420 nan 0.000 0.268 147 P C -0.190 176.914 177.300 -0.328 0.000 1.208 147 P CA 0.129 62.952 63.100 -0.462 0.000 0.777 147 P CB 0.358 31.730 31.700 -0.547 0.000 0.875 148 S N 1.104 116.715 115.700 -0.149 0.000 2.573 148 S HA -0.065 4.406 4.470 0.002 0.000 0.277 148 S C 1.407 175.977 174.600 -0.049 0.000 1.346 148 S CA -0.200 57.959 58.200 -0.068 0.000 1.034 148 S CB -0.136 63.059 63.200 -0.008 0.000 0.879 148 S HN 0.573 nan 8.310 nan 0.000 0.528 149 H N 2.485 121.501 119.070 -0.089 0.000 2.325 149 H HA -0.186 4.371 4.556 0.002 0.000 0.293 149 H C 1.228 176.525 175.328 -0.053 0.000 1.106 149 H CA 2.315 58.323 56.048 -0.066 0.000 1.247 149 H CB -0.107 29.628 29.762 -0.045 0.000 1.359 149 H HN 0.770 nan 8.280 nan 0.000 0.488 150 D N -0.367 120.084 120.400 0.085 0.000 2.328 150 D HA -0.043 4.598 4.640 0.002 0.000 0.221 150 D C 1.159 177.445 176.300 -0.024 0.000 1.072 150 D CA 0.158 54.176 54.000 0.030 0.000 0.850 150 D CB -0.120 40.726 40.800 0.077 0.000 0.922 150 D HN 0.343 nan 8.370 nan 0.000 0.516 151 E N -0.816 119.361 120.200 -0.040 0.000 2.460 151 E HA 0.117 4.468 4.350 0.002 0.000 0.200 151 E C -0.512 176.020 176.600 -0.113 0.000 1.011 151 E CA 0.019 56.392 56.400 -0.045 0.000 0.912 151 E CB 0.682 30.394 29.700 0.020 0.000 0.953 151 E HN 0.345 nan 8.360 nan 0.000 0.494 152 Y N -0.916 119.210 120.300 -0.291 0.000 2.641 152 Y HA 0.333 4.884 4.550 0.002 0.000 0.333 152 Y C -0.967 174.832 175.900 -0.169 0.000 1.174 152 Y CA -0.724 57.193 58.100 -0.304 0.000 1.057 152 Y CB 1.681 39.922 38.460 -0.365 0.000 1.322 152 Y HN -0.302 nan 8.280 nan 0.000 0.457 153 S N 2.733 118.217 115.700 -0.359 0.000 2.651 153 S HA 0.777 5.248 4.470 0.002 0.000 0.279 153 S C -1.797 172.758 174.600 -0.074 0.000 1.148 153 S CA -0.877 57.234 58.200 -0.148 0.000 0.837 153 S CB 1.873 64.963 63.200 -0.184 0.000 1.138 153 S HN 0.512 nan 8.310 nan 0.000 0.478 154 L N 1.531 122.765 121.223 0.020 0.000 2.386 154 L HA 0.504 4.845 4.340 0.002 0.000 0.271 154 L C -0.411 176.505 176.870 0.076 0.000 0.993 154 L CA -0.757 54.105 54.840 0.037 0.000 0.819 154 L CB 1.529 43.590 42.059 0.003 0.000 1.294 154 L HN 0.666 nan 8.230 nan 0.000 0.414 155 H N 3.746 122.759 119.070 -0.094 0.000 2.722 155 H HA 0.195 4.752 4.556 0.002 0.000 0.328 155 H C 0.534 175.824 175.328 -0.064 0.000 1.067 155 H CA -0.049 55.953 56.048 -0.077 0.000 1.447 155 H CB 1.977 31.696 29.762 -0.072 0.000 1.469 155 H HN 0.621 nan 8.280 nan 0.000 0.544 156 I N -0.676 119.922 120.570 0.047 0.000 4.240 156 I HA 0.119 4.290 4.170 0.002 0.000 0.331 156 I C 0.128 176.250 176.117 0.008 0.000 1.381 156 I CA -0.587 60.722 61.300 0.016 0.000 1.136 156 I CB 0.479 38.477 38.000 -0.003 0.000 1.137 156 I HN 0.351 nan 8.210 nan 0.000 0.411 157 D N 2.099 122.504 120.400 0.007 0.000 2.382 157 D HA -0.105 4.536 4.640 0.002 0.000 0.240 157 D C 0.780 177.087 176.300 0.012 0.000 1.146 157 D CA -0.047 53.953 54.000 0.000 0.000 0.897 157 D CB 1.825 42.618 40.800 -0.011 0.000 1.197 157 D HN 0.438 nan 8.370 nan 0.000 0.432 158 E N 0.399 120.601 120.200 0.005 0.000 2.058 158 E HA -0.348 4.003 4.350 0.002 0.000 0.194 158 E C 1.807 178.413 176.600 0.009 0.000 0.997 158 E CA 1.440 57.843 56.400 0.005 0.000 0.801 158 E CB 0.036 29.736 29.700 0.001 0.000 0.746 158 E HN 0.457 nan 8.360 nan 0.000 0.450 159 Q N -0.057 119.750 119.800 0.011 0.000 2.061 159 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 159 Q C 1.946 177.960 176.000 0.024 0.000 0.984 159 Q CA 2.615 58.426 55.803 0.014 0.000 0.846 159 Q CB -0.216 28.530 28.738 0.013 0.000 0.902 159 Q HN 0.458 nan 8.270 nan 0.000 0.421 160 T N -4.317 110.267 114.554 0.050 0.000 3.043 160 T HA 0.489 4.840 4.350 0.002 0.000 0.272 160 T C 0.536 175.266 174.700 0.051 0.000 0.990 160 T CA -0.007 62.137 62.100 0.073 0.000 0.897 160 T CB 0.574 69.554 68.868 0.187 0.000 1.111 160 T HN 0.214 nan 8.240 nan 0.000 0.529 161 G N 1.210 110.037 108.800 0.044 0.000 2.705 161 G HA2 0.676 4.637 3.960 0.002 0.000 0.299 161 G HA3 0.676 4.637 3.960 0.002 0.000 0.299 161 G C -0.716 174.178 174.900 -0.010 0.000 1.315 161 G CA -0.365 44.763 45.100 0.047 0.000 1.045 161 G HN 0.841 nan 8.290 nan 0.000 0.517 162 V N -2.142 117.761 119.914 -0.019 0.000 2.864 162 V HA 0.717 4.838 4.120 0.002 0.000 0.314 162 V C 0.869 176.943 176.094 -0.033 0.000 1.073 162 V CA 0.277 62.550 62.300 -0.046 0.000 0.956 162 V CB 1.601 33.370 31.823 -0.089 0.000 1.023 162 V HN 1.052 nan 8.190 nan 0.000 0.435 163 S N 2.094 117.776 115.700 -0.030 0.000 2.470 163 S HA 0.313 4.784 4.470 0.002 0.000 0.222 163 S C 1.118 175.705 174.600 -0.022 0.000 1.024 163 S CA 0.359 58.547 58.200 -0.019 0.000 0.931 163 S CB -0.326 62.869 63.200 -0.009 0.000 0.791 163 S HN 1.629 nan 8.310 nan 0.000 0.513 164 G N 1.567 110.344 108.800 -0.038 0.000 2.606 164 G HA2 0.559 4.520 3.960 0.002 0.000 0.252 164 G HA3 0.559 4.520 3.960 0.002 0.000 0.252 164 G C -0.483 174.369 174.900 -0.080 0.000 1.206 164 G CA -0.638 44.437 45.100 -0.041 0.000 0.861 164 G HN 0.233 nan 8.290 nan 0.000 0.561 165 R N -0.543 119.923 120.500 -0.056 0.000 2.771 165 R HA 0.332 4.673 4.340 0.002 0.000 0.274 165 R C -1.102 175.175 176.300 -0.038 0.000 0.987 165 R CA -0.908 55.154 56.100 -0.063 0.000 0.908 165 R CB 1.353 31.665 30.300 0.020 0.000 1.213 165 R HN 0.412 nan 8.270 nan 0.000 0.468 166 F N 1.051 121.002 119.950 0.002 0.000 2.496 166 F HA 0.099 4.627 4.527 0.002 0.000 0.344 166 F C 0.975 176.752 175.800 -0.038 0.000 1.155 166 F CA 0.021 57.940 58.000 -0.135 0.000 1.302 166 F CB 0.325 39.083 39.000 -0.403 0.000 1.159 166 F HN 0.466 nan 8.300 nan 0.000 0.595 167 W N 1.412 122.873 121.300 0.268 0.000 2.202 167 W HA 0.479 5.140 4.660 0.001 0.000 0.332 167 W C 0.807 177.401 176.519 0.125 0.000 1.263 167 W CA -0.593 56.840 57.345 0.147 0.000 1.223 167 W CB -0.022 29.504 29.460 0.110 0.000 1.128 167 W HN 0.382 nan 8.180 nan 0.000 0.573 168 S N 0.155 115.993 115.700 0.230 0.000 2.355 168 S HA -0.055 4.416 4.470 0.002 0.000 0.216 168 S C 0.489 175.186 174.600 0.162 0.000 1.037 168 S CA 0.393 58.664 58.200 0.120 0.000 0.955 168 S CB -0.289 62.971 63.200 0.099 0.000 0.877 168 S HN 0.560 nan 8.310 nan 0.000 0.488 169 E N 2.160 122.487 120.200 0.210 0.000 2.313 169 E HA 0.255 4.606 4.350 0.002 0.000 0.276 169 E C -2.551 174.233 176.600 0.308 0.000 1.031 169 E CA -2.110 54.405 56.400 0.192 0.000 0.857 169 E CB 0.467 30.241 29.700 0.123 0.000 1.040 169 E HN 0.221 nan 8.360 nan 0.000 0.408 170 P HA -0.040 nan 4.420 nan 0.000 0.264 170 P C -0.285 177.087 177.300 0.119 0.000 1.183 170 P CA 0.406 63.671 63.100 0.275 0.000 0.763 170 P CB 0.398 32.212 31.700 0.190 0.000 0.807 171 L N 2.611 123.816 121.223 -0.030 0.000 2.417 171 L HA 0.296 4.637 4.340 0.002 0.000 0.268 171 L C 0.121 176.941 176.870 -0.083 0.000 1.158 171 L CA -0.484 54.232 54.840 -0.207 0.000 0.819 171 L CB 0.613 42.359 42.059 -0.522 0.000 1.112 171 L HN 0.096 nan 8.230 nan 0.000 0.458 172 V N 1.890 121.747 119.914 -0.095 0.000 2.555 172 V HA 0.706 4.827 4.120 0.002 0.000 0.302 172 V C -0.042 175.960 176.094 -0.154 0.000 1.038 172 V CA -0.584 61.676 62.300 -0.066 0.000 0.887 172 V CB 1.657 33.447 31.823 -0.054 0.000 0.991 172 V HN 0.855 nan 8.190 nan 0.000 0.434 173 A N 3.885 126.592 122.820 -0.187 0.000 2.335 173 A HA 0.854 5.175 4.320 0.002 0.000 0.304 173 A C -0.674 176.482 177.584 -0.714 0.000 1.118 173 A CA -0.506 51.244 52.037 -0.478 0.000 0.757 173 A CB 1.279 20.036 19.000 -0.405 0.000 1.188 173 A HN 0.859 nan 8.150 nan 0.000 0.460 174 E N 2.133 121.800 120.200 -0.888 0.000 2.314 174 E HA 0.559 4.910 4.350 0.002 0.000 0.272 174 E C -1.749 174.368 176.600 -0.806 0.000 0.884 174 E CA -0.534 55.473 56.400 -0.655 0.000 0.753 174 E CB 1.471 31.011 29.700 -0.267 0.000 1.213 174 E HN 0.710 nan 8.360 nan 0.000 0.432 175 W N 3.356 124.621 121.300 -0.058 0.000 2.683 175 W HA 0.249 4.910 4.660 0.002 0.000 0.329 175 W C -0.390 176.184 176.519 0.091 0.000 1.037 175 W CA -0.551 56.799 57.345 0.009 0.000 1.232 175 W CB 1.793 31.250 29.460 -0.006 0.000 1.390 175 W HN 0.647 nan 8.180 nan 0.000 0.465 176 D N 0.244 120.815 120.400 0.287 0.000 2.346 176 D HA -0.026 4.615 4.640 0.002 0.000 0.206 176 D C 0.225 176.754 176.300 0.382 0.000 1.001 176 D CA 1.283 55.456 54.000 0.289 0.000 0.871 176 D CB 0.509 41.421 40.800 0.187 0.000 0.943 176 D HN 0.282 nan 8.370 nan 0.000 0.518 177 D N 0.299 120.890 120.400 0.317 0.000 2.963 177 D HA 0.026 4.667 4.640 0.002 0.000 0.361 177 D C -0.615 175.796 176.300 0.185 0.000 1.317 177 D CA -0.447 53.680 54.000 0.212 0.000 0.832 177 D CB 0.215 41.130 40.800 0.191 0.000 1.135 177 D HN 0.020 nan 8.370 nan 0.000 0.476 178 F N 2.078 122.084 119.950 0.093 0.000 2.445 178 F HA 0.181 4.709 4.527 0.002 0.000 0.359 178 F C 0.423 176.251 175.800 0.046 0.000 1.101 178 F CA -0.361 57.686 58.000 0.079 0.000 1.177 178 F CB 0.645 39.703 39.000 0.096 0.000 1.110 178 F HN -0.163 nan 8.300 nan 0.000 0.522 179 E N 7.493 127.253 120.200 -0.735 0.000 2.081 179 E HA 0.015 4.366 4.350 0.002 0.000 0.281 179 E C -1.128 174.934 176.600 -0.896 0.000 0.986 179 E CA -0.390 55.630 56.400 -0.634 0.000 0.796 179 E CB 0.749 30.247 29.700 -0.337 0.000 1.085 179 E HN 0.719 nan 8.360 nan 0.000 0.398 180 W N 5.230 125.990 121.300 -0.900 0.000 2.308 180 W HA 0.240 4.900 4.660 0.001 0.000 0.311 180 W C -0.453 175.776 176.519 -0.483 0.000 1.088 180 W CA -0.697 56.144 57.345 -0.841 0.000 1.309 180 W CB 0.859 29.667 29.460 -1.086 0.000 1.229 180 W HN 0.356 nan 8.180 nan 0.000 0.427 181 K N 4.032 123.829 120.400 -1.005 0.000 2.414 181 K HA 0.338 4.659 4.320 0.002 0.000 0.204 181 K C 0.417 176.362 176.600 -1.091 0.000 1.026 181 K CA 0.596 56.365 56.287 -0.864 0.000 1.108 181 K CB 0.561 32.739 32.500 -0.536 0.000 0.855 181 K HN 0.723 nan 8.250 nan 0.000 0.517 182 G N 0.817 108.428 108.800 -1.981 0.000 2.592 182 G HA2 -0.149 3.812 3.960 0.002 0.000 0.684 182 G HA3 -0.149 3.812 3.960 0.002 0.000 0.684 182 G C -2.772 171.386 174.900 -1.236 0.000 1.291 182 G CA -1.301 42.885 45.100 -1.524 0.000 0.891 182 G HN -0.111 nan 8.290 nan 0.000 0.544 183 P HA 0.169 nan 4.420 nan 0.000 0.264 183 P C 0.047 176.611 177.300 -1.227 0.000 1.183 183 P CA 0.473 62.794 63.100 -1.299 0.000 0.763 183 P CB 0.447 31.580 31.700 -0.946 0.000 0.807 184 Q N 1.933 120.812 119.800 -1.535 0.000 2.206 184 Q HA 0.206 4.547 4.340 0.002 0.000 0.265 184 Q C -0.616 175.335 176.000 -0.083 0.000 0.866 184 Q CA 0.030 55.438 55.803 -0.659 0.000 1.073 184 Q CB 0.055 28.293 28.738 -0.835 0.000 1.165 184 Q HN 0.594 nan 8.270 nan 0.000 0.465 185 W N 0.000 121.366 121.300 0.110 0.000 2.388 185 W HA 0.000 4.661 4.660 0.002 0.000 0.303 185 W CA 0.000 57.434 57.345 0.149 0.000 1.226 185 W CB 0.000 29.587 29.460 0.211 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535