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 1sac_1_D DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLCFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHICVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.293 175.328 -0.059 0.000 0.993 1 H CA 0.000 56.008 56.048 -0.067 0.000 1.023 1 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 2 T N 1.536 116.196 114.554 0.177 0.000 2.885 2 T HA 0.152 4.495 4.350 -0.012 0.000 0.285 2 T C -0.542 174.162 174.700 0.007 0.000 1.019 2 T CA -0.622 61.534 62.100 0.094 0.000 1.010 2 T CB 1.842 70.784 68.868 0.123 0.000 1.022 2 T HN 0.552 nan 8.240 nan 0.000 0.466 3 D N 2.040 122.426 120.400 -0.023 0.000 2.380 3 D HA 0.222 4.855 4.640 -0.012 0.000 0.230 3 D C -0.091 176.089 176.300 -0.200 0.000 1.154 3 D CA -0.552 53.392 54.000 -0.093 0.000 0.859 3 D CB 0.534 41.323 40.800 -0.019 0.000 1.045 3 D HN 0.116 nan 8.370 nan 0.000 0.495 4 L N 2.772 123.727 121.223 -0.446 0.000 2.872 4 L HA 0.243 4.575 4.340 -0.012 0.000 0.245 4 L C 0.371 177.153 176.870 -0.146 0.000 1.211 4 L CA -0.048 54.419 54.840 -0.622 0.000 1.013 4 L CB -0.710 40.316 42.059 -1.722 0.000 1.326 4 L HN 0.259 nan 8.230 nan 0.000 0.525 5 S N 0.393 116.104 115.700 0.018 0.000 2.544 5 S HA 0.324 4.786 4.470 -0.012 0.000 0.290 5 S C 1.338 176.009 174.600 0.118 0.000 1.276 5 S CA 0.652 58.962 58.200 0.183 0.000 1.075 5 S CB 0.130 63.397 63.200 0.111 0.000 0.849 5 S HN 0.695 nan 8.310 nan 0.000 0.494 6 G N 2.844 111.715 108.800 0.118 0.000 2.179 6 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.257 6 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.257 6 G C -0.173 174.738 174.900 0.017 0.000 1.010 6 G CA 0.442 45.555 45.100 0.022 0.000 0.736 6 G HN 0.604 nan 8.290 nan 0.000 0.513 7 K N -1.187 119.274 120.400 0.102 0.000 2.482 7 K HA 0.782 5.095 4.320 -0.012 0.000 0.257 7 K C -0.124 176.576 176.600 0.167 0.000 0.969 7 K CA -0.511 55.821 56.287 0.075 0.000 0.842 7 K CB 3.157 35.659 32.500 0.002 0.000 1.359 7 K HN 0.661 nan 8.250 nan 0.000 0.441 8 V N -1.831 118.141 119.914 0.096 0.000 3.078 8 V HA 0.621 4.733 4.120 -0.012 0.000 0.311 8 V C -1.291 174.869 176.094 0.110 0.000 1.138 8 V CA -1.070 61.326 62.300 0.159 0.000 1.007 8 V CB 1.364 33.341 31.823 0.257 0.000 1.045 8 V HN 0.506 nan 8.190 nan 0.000 0.432 9 F N 2.355 122.472 119.950 0.278 0.000 2.405 9 F HA 0.681 5.201 4.527 -0.013 0.000 0.355 9 F C 0.341 176.195 175.800 0.089 0.000 1.121 9 F CA -0.698 57.339 58.000 0.063 0.000 1.112 9 F CB 1.717 40.737 39.000 0.034 0.000 1.126 9 F HN 0.601 nan 8.300 nan 0.000 0.481 10 V N 4.935 124.926 119.914 0.128 0.000 2.357 10 V HA 0.516 4.629 4.120 -0.012 0.000 0.284 10 V C -1.003 175.000 176.094 -0.152 0.000 1.018 10 V CA -0.717 61.646 62.300 0.105 0.000 0.841 10 V CB 0.569 32.441 31.823 0.082 0.000 0.991 10 V HN 0.471 nan 8.190 nan 0.000 0.437 11 F N 8.000 127.927 119.950 -0.038 0.000 2.462 11 F HA 0.480 4.999 4.527 -0.013 0.000 0.354 11 F C -1.585 174.074 175.800 -0.236 0.000 1.192 11 F CA -2.285 55.626 58.000 -0.149 0.000 1.173 11 F CB 0.948 39.907 39.000 -0.070 0.000 1.402 11 F HN 0.440 nan 8.300 nan 0.000 0.595 12 P HA 0.000 nan 4.420 nan 0.000 0.245 12 P C -0.543 176.708 177.300 -0.082 0.000 1.212 12 P CA 0.474 63.464 63.100 -0.182 0.000 0.774 12 P CB 0.247 31.767 31.700 -0.299 0.000 0.999 13 R N -2.146 118.328 120.500 -0.045 0.000 2.716 13 R HA 0.459 4.792 4.340 -0.012 0.000 0.271 13 R C -1.099 175.203 176.300 0.004 0.000 1.028 13 R CA -0.976 55.131 56.100 0.011 0.000 0.883 13 R CB 0.888 31.254 30.300 0.111 0.000 1.250 13 R HN -0.246 nan 8.270 nan 0.000 0.465 14 E N 1.393 121.589 120.200 -0.006 0.000 2.338 14 E HA 0.330 4.673 4.350 -0.012 0.000 0.272 14 E C -0.956 175.664 176.600 0.034 0.000 1.029 14 E CA -0.031 56.365 56.400 -0.008 0.000 0.872 14 E CB 0.884 30.573 29.700 -0.018 0.000 1.015 14 E HN 0.678 nan 8.360 nan 0.000 0.417 15 S N 1.804 117.529 115.700 0.041 0.000 2.703 15 S HA 0.210 4.673 4.470 -0.012 0.000 0.273 15 S C -0.725 173.916 174.600 0.068 0.000 1.178 15 S CA -0.597 57.644 58.200 0.068 0.000 0.838 15 S CB 1.451 64.712 63.200 0.102 0.000 1.178 15 S HN 0.367 nan 8.310 nan 0.000 0.494 16 V N 1.120 121.094 119.914 0.100 0.000 3.253 16 V HA 0.306 4.418 4.120 -0.012 0.000 0.320 16 V C 1.151 177.386 176.094 0.235 0.000 1.442 16 V CA 1.210 63.595 62.300 0.141 0.000 1.097 16 V CB -0.221 31.683 31.823 0.135 0.000 1.008 16 V HN 1.187 nan 8.190 nan 0.000 0.463 17 T N -3.798 110.877 114.554 0.202 0.000 3.098 17 T HA 0.204 4.547 4.350 -0.012 0.000 0.246 17 T C 0.402 175.305 174.700 0.339 0.000 0.983 17 T CA 0.016 62.287 62.100 0.285 0.000 1.094 17 T CB -0.137 68.855 68.868 0.205 0.000 1.035 17 T HN 0.317 nan 8.240 nan 0.000 0.456 18 D N 3.779 124.315 120.400 0.227 0.000 2.487 18 D HA 0.279 4.912 4.640 -0.012 0.000 0.243 18 D C 0.248 176.710 176.300 0.270 0.000 1.154 18 D CA 0.924 55.054 54.000 0.217 0.000 0.876 18 D CB 0.127 41.048 40.800 0.201 0.000 1.161 18 D HN 0.762 nan 8.370 nan 0.000 0.478 19 H N -1.753 117.364 119.070 0.079 0.000 2.951 19 H HA 0.399 4.948 4.556 -0.013 0.000 0.292 19 H C -1.747 173.597 175.328 0.026 0.000 1.412 19 H CA -1.041 55.055 56.048 0.080 0.000 1.206 19 H CB 0.283 29.910 29.762 -0.225 0.000 1.862 19 H HN 0.187 nan 8.280 nan 0.000 0.502 20 V N 1.291 121.191 119.914 -0.024 0.000 2.656 20 V HA 0.527 4.639 4.120 -0.012 0.000 0.307 20 V C -1.012 175.046 176.094 -0.059 0.000 1.051 20 V CA -0.788 61.392 62.300 -0.200 0.000 0.893 20 V CB 1.799 33.351 31.823 -0.451 0.000 0.999 20 V HN 0.748 nan 8.190 nan 0.000 0.426 21 N N 4.640 123.316 118.700 -0.040 0.000 2.455 21 N HA 0.513 5.246 4.740 -0.012 0.000 0.280 21 N C -1.002 174.524 175.510 0.025 0.000 1.055 21 N CA -0.239 52.817 53.050 0.010 0.000 0.961 21 N CB 1.710 40.205 38.487 0.014 0.000 1.121 21 N HN 0.595 nan 8.380 nan 0.000 0.476 22 L N 3.199 124.428 121.223 0.011 0.000 2.272 22 L HA 0.507 4.840 4.340 -0.012 0.000 0.289 22 L C -0.007 176.887 176.870 0.040 0.000 1.032 22 L CA -0.299 54.581 54.840 0.067 0.000 0.810 22 L CB 0.802 42.907 42.059 0.077 0.000 1.205 22 L HN 0.399 nan 8.230 nan 0.000 0.422 23 I N 2.545 123.151 120.570 0.061 0.000 2.362 23 I HA 0.435 4.597 4.170 -0.012 0.000 0.289 23 I C 0.076 176.227 176.117 0.057 0.000 0.994 23 I CA -0.295 61.026 61.300 0.035 0.000 1.158 23 I CB 1.857 39.866 38.000 0.015 0.000 1.315 23 I HN 0.490 nan 8.210 nan 0.000 0.451 24 T N 5.970 120.557 114.554 0.056 0.000 2.900 24 T HA 0.523 4.865 4.350 -0.012 0.000 0.295 24 T C -2.232 172.504 174.700 0.060 0.000 1.044 24 T CA -1.475 60.667 62.100 0.070 0.000 0.995 24 T CB 1.881 70.811 68.868 0.104 0.000 1.072 24 T HN 0.458 nan 8.240 nan 0.000 0.473 25 P HA 0.242 nan 4.420 nan 0.000 0.253 25 P C 0.174 177.512 177.300 0.064 0.000 1.459 25 P CA -0.471 62.662 63.100 0.054 0.000 0.908 25 P CB -0.270 31.459 31.700 0.049 0.000 1.470 26 L N 2.320 123.592 121.223 0.082 0.000 2.810 26 L HA -0.129 4.203 4.340 -0.012 0.000 0.279 26 L C 1.605 178.524 176.870 0.082 0.000 1.144 26 L CA 0.954 55.856 54.840 0.103 0.000 0.998 26 L CB -0.483 41.663 42.059 0.146 0.000 1.342 26 L HN 0.267 nan 8.230 nan 0.000 0.473 27 E N 3.111 123.354 120.200 0.071 0.000 2.206 27 E HA 0.055 4.397 4.350 -0.012 0.000 0.195 27 E C 0.364 176.992 176.600 0.047 0.000 0.935 27 E CA -0.199 56.232 56.400 0.050 0.000 0.875 27 E CB 0.214 29.938 29.700 0.039 0.000 0.841 27 E HN 0.334 nan 8.360 nan 0.000 0.477 28 K N 2.410 122.846 120.400 0.059 0.000 2.159 28 K HA 0.317 4.630 4.320 -0.012 0.000 0.266 28 K C -2.440 174.209 176.600 0.083 0.000 0.975 28 K CA -2.772 53.542 56.287 0.045 0.000 0.865 28 K CB 1.424 33.947 32.500 0.038 0.000 1.087 28 K HN 0.032 nan 8.250 nan 0.000 0.446 29 P HA -0.105 nan 4.420 nan 0.000 0.264 29 P C -0.221 177.212 177.300 0.222 0.000 1.179 29 P CA -0.372 62.799 63.100 0.119 0.000 0.763 29 P CB 0.365 32.075 31.700 0.018 0.000 0.806 30 L N 3.145 124.531 121.223 0.272 0.000 2.367 30 L HA 0.115 4.448 4.340 -0.012 0.000 0.275 30 L C 1.675 178.814 176.870 0.449 0.000 1.129 30 L CA 0.554 55.587 54.840 0.323 0.000 0.839 30 L CB 0.179 42.396 42.059 0.263 0.000 1.133 30 L HN 0.536 nan 8.230 nan 0.000 0.453 31 Q N 2.070 122.115 119.800 0.409 0.000 2.442 31 Q HA 0.194 4.527 4.340 -0.012 0.000 0.228 31 Q C -0.419 175.699 176.000 0.196 0.000 0.902 31 Q CA 0.301 56.292 55.803 0.313 0.000 0.933 31 Q CB 0.753 29.686 28.738 0.323 0.000 1.071 31 Q HN 0.717 nan 8.270 nan 0.000 0.562 32 N N -0.649 118.200 118.700 0.249 0.000 2.525 32 N HA 0.467 5.199 4.740 -0.012 0.000 0.270 32 N C -1.311 174.416 175.510 0.362 0.000 1.321 32 N CA -0.346 52.811 53.050 0.178 0.000 0.797 32 N CB 1.899 40.417 38.487 0.052 0.000 1.529 32 N HN 0.159 nan 8.380 nan 0.000 0.491 33 F N -2.346 117.701 119.950 0.162 0.000 2.829 33 F HA 0.607 5.128 4.527 -0.010 0.000 0.319 33 F C -1.866 174.030 175.800 0.159 0.000 1.153 33 F CA -0.674 57.433 58.000 0.177 0.000 0.912 33 F CB 1.036 40.136 39.000 0.166 0.000 1.292 33 F HN 0.246 nan 8.300 nan 0.000 0.447 34 T N 3.104 117.935 114.554 0.461 0.000 2.991 34 T HA 0.629 4.971 4.350 -0.012 0.000 0.303 34 T C -1.944 173.118 174.700 0.603 0.000 1.015 34 T CA -0.418 61.895 62.100 0.355 0.000 1.007 34 T CB 1.611 70.566 68.868 0.145 0.000 1.034 34 T HN 0.944 nan 8.240 nan 0.000 0.446 35 L N 3.547 125.046 121.223 0.460 0.000 2.342 35 L HA 0.750 5.082 4.340 -0.012 0.000 0.276 35 L C -1.147 175.880 176.870 0.262 0.000 0.997 35 L CA -0.342 54.691 54.840 0.321 0.000 0.838 35 L CB 0.410 42.531 42.059 0.103 0.000 1.224 35 L HN 0.817 nan 8.230 nan 0.000 0.416 36 C N 5.195 124.702 119.300 0.345 0.000 2.411 36 C HA 0.908 5.361 4.460 -0.012 0.000 0.330 36 C C -0.437 174.679 174.990 0.209 0.000 1.224 36 C CA -0.763 58.345 59.018 0.151 0.000 1.770 36 C CB 0.346 28.272 27.740 0.310 0.000 2.297 36 C HN 0.797 nan 8.230 nan 0.000 0.507 37 F N -0.814 119.055 119.950 -0.136 0.000 2.693 37 F HA 0.704 5.224 4.527 -0.012 0.000 0.309 37 F C -0.752 174.974 175.800 -0.124 0.000 1.129 37 F CA -1.291 56.647 58.000 -0.102 0.000 0.948 37 F CB 0.884 39.849 39.000 -0.059 0.000 1.315 37 F HN 0.379 nan 8.300 nan 0.000 0.447 38 R N 1.387 122.022 120.500 0.225 0.000 2.486 38 R HA 0.899 5.232 4.340 -0.012 0.000 0.286 38 R C -0.959 175.667 176.300 0.543 0.000 0.999 38 R CA -0.989 55.339 56.100 0.379 0.000 0.993 38 R CB 1.807 32.398 30.300 0.484 0.000 1.084 38 R HN 0.983 nan 8.270 nan 0.000 0.487 39 A N 1.960 125.078 122.820 0.498 0.000 2.539 39 A HA 0.529 4.841 4.320 -0.012 0.000 0.296 39 A C -2.000 175.707 177.584 0.205 0.000 1.073 39 A CA -0.558 51.753 52.037 0.456 0.000 0.700 39 A CB 1.763 21.051 19.000 0.481 0.000 1.296 39 A HN 0.650 nan 8.150 nan 0.000 0.405 40 Y N 1.213 121.427 120.300 -0.144 0.000 2.344 40 Y HA 0.655 5.198 4.550 -0.012 0.000 0.328 40 Y C -0.486 175.267 175.900 -0.246 0.000 1.067 40 Y CA -0.935 56.886 58.100 -0.465 0.000 1.247 40 Y CB 1.481 39.120 38.460 -1.367 0.000 1.113 40 Y HN 0.888 nan 8.280 nan 0.000 0.465 41 S N 3.311 118.923 115.700 -0.146 0.000 2.549 41 S HA 0.516 4.979 4.470 -0.012 0.000 0.280 41 S C -0.858 173.596 174.600 -0.243 0.000 1.109 41 S CA -0.581 57.404 58.200 -0.358 0.000 0.905 41 S CB 1.021 63.972 63.200 -0.415 0.000 1.081 41 S HN 0.650 nan 8.310 nan 0.000 0.477 42 D N 2.923 123.141 120.400 -0.304 0.000 2.593 42 D HA 0.232 4.864 4.640 -0.012 0.000 0.241 42 D C -0.206 176.144 176.300 0.084 0.000 1.257 42 D CA -0.345 53.534 54.000 -0.202 0.000 0.828 42 D CB -0.151 40.440 40.800 -0.347 0.000 1.049 42 D HN 0.252 nan 8.370 nan 0.000 0.490 43 L N 1.682 122.944 121.223 0.065 0.000 2.367 43 L HA 0.257 4.590 4.340 -0.012 0.000 0.275 43 L C 1.345 178.374 176.870 0.265 0.000 1.129 43 L CA 0.195 55.086 54.840 0.085 0.000 0.839 43 L CB 1.365 43.344 42.059 -0.134 0.000 1.133 43 L HN 0.170 nan 8.230 nan 0.000 0.453 44 S N 2.452 118.232 115.700 0.133 0.000 2.523 44 S HA 0.177 4.639 4.470 -0.012 0.000 0.217 44 S C 0.620 175.171 174.600 -0.082 0.000 0.996 44 S CA -0.578 57.557 58.200 -0.108 0.000 0.921 44 S CB -0.003 63.111 63.200 -0.142 0.000 0.829 44 S HN 0.646 nan 8.310 nan 0.000 0.495 45 R N 1.350 121.859 120.500 0.016 0.000 2.580 45 R HA 0.783 5.116 4.340 -0.012 0.000 0.267 45 R C 0.158 176.473 176.300 0.025 0.000 1.125 45 R CA -0.329 55.779 56.100 0.012 0.000 1.188 45 R CB 0.096 30.417 30.300 0.035 0.000 1.155 45 R HN 0.074 nan 8.270 nan 0.000 0.586 46 A N 0.582 123.373 122.820 -0.049 0.000 2.386 46 A HA 0.454 4.767 4.320 -0.012 0.000 0.248 46 A C -0.909 176.574 177.584 -0.168 0.000 1.082 46 A CA -0.355 51.540 52.037 -0.236 0.000 0.789 46 A CB -0.133 18.786 19.000 -0.134 0.000 1.025 46 A HN 0.749 nan 8.150 nan 0.000 0.490 47 Y N -1.272 118.765 120.300 -0.439 0.000 2.656 47 Y HA 0.676 5.219 4.550 -0.013 0.000 0.334 47 Y C -0.161 175.437 175.900 -0.502 0.000 1.179 47 Y CA -0.909 56.999 58.100 -0.320 0.000 1.050 47 Y CB 0.706 39.133 38.460 -0.056 0.000 1.308 47 Y HN 0.526 nan 8.280 nan 0.000 0.456 48 S N 1.037 116.748 115.700 0.019 0.000 2.537 48 S HA 0.394 4.856 4.470 -0.012 0.000 0.275 48 S C 0.070 174.750 174.600 0.134 0.000 1.272 48 S CA -0.486 57.782 58.200 0.114 0.000 1.050 48 S CB 0.584 63.875 63.200 0.152 0.000 0.961 48 S HN 0.665 nan 8.310 nan 0.000 0.496 49 L N 3.935 125.235 121.223 0.127 0.000 2.425 49 L HA 0.566 4.898 4.340 -0.012 0.000 0.215 49 L C -0.215 176.583 176.870 -0.120 0.000 1.065 49 L CA 0.971 55.802 54.840 -0.015 0.000 0.842 49 L CB -0.340 41.910 42.059 0.318 0.000 1.033 49 L HN 0.755 nan 8.230 nan 0.000 0.474 50 F N -0.610 119.264 119.950 -0.127 0.000 2.749 50 F HA 0.371 4.892 4.527 -0.011 0.000 0.339 50 F C -0.461 175.350 175.800 0.018 0.000 1.211 50 F CA -0.560 57.361 58.000 -0.131 0.000 1.099 50 F CB 1.246 40.138 39.000 -0.180 0.000 1.359 50 F HN -0.280 nan 8.300 nan 0.000 0.549 51 S N 4.993 120.549 115.700 -0.240 0.000 2.501 51 S HA 0.704 5.166 4.470 -0.012 0.000 0.301 51 S C -1.978 172.543 174.600 -0.133 0.000 1.096 51 S CA -0.297 57.852 58.200 -0.085 0.000 1.063 51 S CB 1.235 64.393 63.200 -0.070 0.000 1.042 51 S HN 0.629 nan 8.310 nan 0.000 0.494 52 Y N 4.277 124.522 120.300 -0.092 0.000 2.301 52 Y HA 0.539 5.082 4.550 -0.011 0.000 0.325 52 Y C -1.405 174.511 175.900 0.026 0.000 1.103 52 Y CA -0.752 57.322 58.100 -0.045 0.000 1.182 52 Y CB 0.688 39.172 38.460 0.039 0.000 1.139 52 Y HN 0.712 nan 8.280 nan 0.000 0.443 53 N N 2.313 121.019 118.700 0.010 0.000 2.292 53 N HA 0.674 5.407 4.740 -0.012 0.000 0.303 53 N C -0.766 174.811 175.510 0.112 0.000 1.140 53 N CA -0.410 52.703 53.050 0.105 0.000 0.788 53 N CB 2.143 40.698 38.487 0.113 0.000 1.361 53 N HN 0.630 nan 8.380 nan 0.000 0.489 54 T N -2.775 111.861 114.554 0.137 0.000 2.910 54 T HA 0.419 4.762 4.350 -0.012 0.000 0.287 54 T C -0.672 173.865 174.700 -0.271 0.000 1.050 54 T CA -1.001 61.094 62.100 -0.009 0.000 1.011 54 T CB 0.547 69.412 68.868 -0.005 0.000 1.195 54 T HN 0.426 nan 8.240 nan 0.000 0.540 55 Q N 0.714 120.095 119.800 -0.698 0.000 2.292 55 Q HA 0.406 4.739 4.340 -0.012 0.000 0.290 55 Q C 1.186 177.049 176.000 -0.228 0.000 1.161 55 Q CA 0.389 55.828 55.803 -0.606 0.000 0.974 55 Q CB -0.774 27.670 28.738 -0.490 0.000 1.136 55 Q HN 1.411 nan 8.270 nan 0.000 0.398 56 G N 2.641 111.363 108.800 -0.130 0.000 2.136 56 G HA2 -0.324 3.629 3.960 -0.012 0.000 0.242 56 G HA3 -0.324 3.629 3.960 -0.012 0.000 0.242 56 G C -0.165 174.732 174.900 -0.005 0.000 0.989 56 G CA -0.071 45.001 45.100 -0.046 0.000 0.682 56 G HN 0.556 nan 8.290 nan 0.000 0.522 57 R N 0.026 120.532 120.500 0.011 0.000 2.500 57 R HA 0.419 4.751 4.340 -0.012 0.000 0.299 57 R C -1.301 175.045 176.300 0.077 0.000 1.038 57 R CA -0.793 55.341 56.100 0.056 0.000 0.903 57 R CB 1.205 31.555 30.300 0.084 0.000 1.177 57 R HN 0.186 nan 8.270 nan 0.000 0.455 58 D N 1.574 122.010 120.400 0.061 0.000 2.264 58 D HA 0.123 4.755 4.640 -0.012 0.000 0.249 58 D C -0.211 176.116 176.300 0.045 0.000 1.070 58 D CA 0.199 54.225 54.000 0.044 0.000 0.912 58 D CB 0.711 41.520 40.800 0.015 0.000 1.193 58 D HN 0.403 nan 8.370 nan 0.000 0.427 59 N N 2.114 120.822 118.700 0.014 0.000 2.688 59 N HA -0.231 4.502 4.740 -0.012 0.000 0.258 59 N C 0.455 176.027 175.510 0.102 0.000 1.016 59 N CA 0.611 53.653 53.050 -0.014 0.000 0.747 59 N CB -0.611 37.786 38.487 -0.151 0.000 0.895 59 N HN 0.548 nan 8.380 nan 0.000 0.543 60 E N 0.171 120.474 120.200 0.173 0.000 2.152 60 E HA 0.044 4.387 4.350 -0.012 0.000 0.192 60 E C 0.378 177.066 176.600 0.147 0.000 0.983 60 E CA 0.805 57.341 56.400 0.227 0.000 0.818 60 E CB 0.210 30.133 29.700 0.372 0.000 0.758 60 E HN 0.468 nan 8.360 nan 0.000 0.467 61 L N 0.038 121.353 121.223 0.154 0.000 2.737 61 L HA 0.464 4.797 4.340 -0.012 0.000 0.261 61 L C -2.310 174.672 176.870 0.187 0.000 0.949 61 L CA -0.905 53.956 54.840 0.036 0.000 0.952 61 L CB 1.462 43.284 42.059 -0.394 0.000 1.337 61 L HN -0.040 nan 8.230 nan 0.000 0.430 62 L N 5.744 127.114 121.223 0.244 0.000 2.464 62 L HA 0.835 5.168 4.340 -0.012 0.000 0.266 62 L C -1.594 175.544 176.870 0.446 0.000 0.965 62 L CA -0.389 54.615 54.840 0.275 0.000 0.833 62 L CB 2.390 44.449 42.059 -0.000 0.000 1.296 62 L HN 0.359 nan 8.230 nan 0.000 0.405 63 V N 5.635 125.834 119.914 0.475 0.000 2.334 63 V HA 0.437 4.549 4.120 -0.012 0.000 0.281 63 V C -1.272 175.142 176.094 0.533 0.000 1.016 63 V CA -0.467 62.168 62.300 0.558 0.000 0.832 63 V CB 1.131 33.307 31.823 0.589 0.000 0.999 63 V HN 0.700 nan 8.190 nan 0.000 0.439 64 Y N 4.268 124.788 120.300 0.366 0.000 2.361 64 Y HA 0.524 5.066 4.550 -0.013 0.000 0.337 64 Y C -0.075 175.862 175.900 0.061 0.000 0.965 64 Y CA -0.982 57.246 58.100 0.213 0.000 1.091 64 Y CB 1.803 40.445 38.460 0.304 0.000 1.182 64 Y HN 0.585 nan 8.280 nan 0.000 0.450 65 K N 4.978 125.068 120.400 -0.516 0.000 2.253 65 K HA 0.208 4.520 4.320 -0.012 0.000 0.277 65 K C 0.458 176.668 176.600 -0.649 0.000 1.053 65 K CA -0.330 55.573 56.287 -0.640 0.000 0.892 65 K CB 0.894 32.835 32.500 -0.931 0.000 1.102 65 K HN 0.740 nan 8.250 nan 0.000 0.469 66 E N 3.891 123.896 120.200 -0.325 0.000 2.047 66 E HA -0.132 4.211 4.350 -0.012 0.000 0.191 66 E C 0.309 176.771 176.600 -0.230 0.000 0.987 66 E CA 1.334 57.648 56.400 -0.144 0.000 0.799 66 E CB 0.055 29.719 29.700 -0.060 0.000 0.752 66 E HN 0.734 nan 8.360 nan 0.000 0.449 67 R N -2.168 118.145 120.500 -0.312 0.000 2.855 67 R HA 0.365 4.698 4.340 -0.012 0.000 0.274 67 R C -0.887 175.206 176.300 -0.345 0.000 0.997 67 R CA -0.743 55.181 56.100 -0.293 0.000 0.856 67 R CB 0.622 30.800 30.300 -0.204 0.000 1.378 67 R HN -0.188 nan 8.270 nan 0.000 0.462 68 V N 1.344 121.071 119.914 -0.311 0.000 2.529 68 V HA 0.319 4.431 4.120 -0.012 0.000 0.292 68 V C 1.341 177.316 176.094 -0.199 0.000 1.028 68 V CA 2.098 64.241 62.300 -0.261 0.000 1.074 68 V CB 0.494 32.156 31.823 -0.268 0.000 0.958 68 V HN 1.056 nan 8.190 nan 0.000 0.481 69 G N 4.031 112.723 108.800 -0.180 0.000 2.157 69 G HA2 -0.172 3.780 3.960 -0.012 0.000 0.239 69 G HA3 -0.172 3.780 3.960 -0.012 0.000 0.239 69 G C -0.044 174.774 174.900 -0.136 0.000 0.982 69 G CA 0.235 45.279 45.100 -0.093 0.000 0.650 69 G HN 1.026 nan 8.290 nan 0.000 0.527 70 E N -0.969 119.035 120.200 -0.327 0.000 2.321 70 E HA 0.640 4.982 4.350 -0.012 0.000 0.281 70 E C -1.534 174.747 176.600 -0.532 0.000 0.910 70 E CA -1.199 55.032 56.400 -0.282 0.000 0.770 70 E CB 1.234 30.832 29.700 -0.170 0.000 1.225 70 E HN 0.226 nan 8.360 nan 0.000 0.417 71 Y N 0.986 121.101 120.300 -0.308 0.000 2.409 71 Y HA 0.533 5.076 4.550 -0.011 0.000 0.343 71 Y C -0.117 175.600 175.900 -0.306 0.000 0.973 71 Y CA -0.688 57.175 58.100 -0.395 0.000 1.064 71 Y CB 2.722 40.679 38.460 -0.839 0.000 1.207 71 Y HN 0.502 nan 8.280 nan 0.000 0.452 72 S N 2.992 118.783 115.700 0.152 0.000 2.536 72 S HA 0.691 5.154 4.470 -0.012 0.000 0.298 72 S C -1.709 173.204 174.600 0.521 0.000 1.083 72 S CA -0.673 57.684 58.200 0.262 0.000 0.995 72 S CB 1.805 65.124 63.200 0.200 0.000 1.058 72 S HN 0.500 nan 8.310 nan 0.000 0.488 73 L N 2.759 124.232 121.223 0.417 0.000 2.381 73 L HA 0.624 4.957 4.340 -0.012 0.000 0.274 73 L C -2.100 174.853 176.870 0.138 0.000 0.988 73 L CA -0.364 54.705 54.840 0.381 0.000 0.824 73 L CB 0.888 43.107 42.059 0.266 0.000 1.263 73 L HN 0.621 nan 8.230 nan 0.000 0.410 74 Y N 5.764 126.135 120.300 0.119 0.000 2.341 74 Y HA 0.669 5.212 4.550 -0.012 0.000 0.337 74 Y C -0.261 175.610 175.900 -0.049 0.000 1.014 74 Y CA -0.763 57.356 58.100 0.032 0.000 1.111 74 Y CB 1.670 40.151 38.460 0.035 0.000 1.194 74 Y HN 0.310 nan 8.280 nan 0.000 0.462 75 I N 2.618 123.173 120.570 -0.025 0.000 2.468 75 I HA 0.304 4.467 4.170 -0.012 0.000 0.284 75 I C 0.588 176.530 176.117 -0.291 0.000 1.038 75 I CA -1.059 60.099 61.300 -0.236 0.000 1.083 75 I CB 1.001 38.607 38.000 -0.657 0.000 1.223 75 I HN 0.825 nan 8.210 nan 0.000 0.443 76 G N 6.314 115.022 108.800 -0.153 0.000 2.323 76 G HA2 -0.330 3.622 3.960 -0.012 0.000 0.292 76 G HA3 -0.330 3.622 3.960 -0.012 0.000 0.292 76 G C 0.979 175.754 174.900 -0.209 0.000 1.040 76 G CA 0.804 45.733 45.100 -0.284 0.000 0.942 76 G HN 0.816 nan 8.290 nan 0.000 0.506 77 R N -2.558 117.967 120.500 0.041 0.000 3.884 77 R HA -0.197 4.136 4.340 -0.012 0.000 0.464 77 R C 0.752 177.226 176.300 0.289 0.000 0.963 77 R CA 1.870 58.081 56.100 0.185 0.000 1.408 77 R CB -1.681 28.698 30.300 0.132 0.000 2.054 77 R HN 0.806 nan 8.270 nan 0.000 0.522 78 H N 0.831 119.874 119.070 -0.045 0.000 2.481 78 H HA 0.405 4.954 4.556 -0.013 0.000 0.339 78 H C 0.273 175.495 175.328 -0.178 0.000 1.131 78 H CA -0.463 55.522 56.048 -0.106 0.000 1.301 78 H CB 1.352 31.026 29.762 -0.146 0.000 1.476 78 H HN 0.137 nan 8.280 nan 0.000 0.529 79 K N 0.481 120.781 120.400 -0.167 0.000 2.480 79 K HA 0.690 5.003 4.320 -0.012 0.000 0.258 79 K C -1.915 174.567 176.600 -0.197 0.000 0.990 79 K CA -0.861 55.198 56.287 -0.381 0.000 0.857 79 K CB 2.289 34.150 32.500 -1.065 0.000 1.384 79 K HN 0.297 nan 8.250 nan 0.000 0.446 80 V N 0.725 120.556 119.914 -0.138 0.000 2.925 80 V HA 0.605 4.717 4.120 -0.012 0.000 0.311 80 V C -1.383 174.736 176.094 0.042 0.000 1.104 80 V CA -0.312 61.980 62.300 -0.015 0.000 0.954 80 V CB 2.729 34.588 31.823 0.060 0.000 1.022 80 V HN 1.016 nan 8.190 nan 0.000 0.427 81 T N 2.773 117.354 114.554 0.045 0.000 2.912 81 T HA 0.654 4.997 4.350 -0.012 0.000 0.299 81 T C -0.959 173.761 174.700 0.034 0.000 1.052 81 T CA -0.544 61.581 62.100 0.041 0.000 0.996 81 T CB 1.820 70.678 68.868 -0.017 0.000 1.070 81 T HN 0.592 nan 8.240 nan 0.000 0.465 82 S N 1.409 117.099 115.700 -0.017 0.000 2.549 82 S HA 0.547 5.010 4.470 -0.012 0.000 0.280 82 S C -0.762 173.797 174.600 -0.068 0.000 1.109 82 S CA -1.005 57.179 58.200 -0.026 0.000 0.905 82 S CB 1.696 64.915 63.200 0.031 0.000 1.081 82 S HN 0.529 nan 8.310 nan 0.000 0.477 83 K N 0.956 121.328 120.400 -0.046 0.000 2.123 83 K HA 0.825 5.138 4.320 -0.012 0.000 0.248 83 K C -0.996 175.587 176.600 -0.027 0.000 0.969 83 K CA -0.759 55.504 56.287 -0.040 0.000 0.882 83 K CB 1.805 34.280 32.500 -0.041 0.000 1.080 83 K HN 0.304 nan 8.250 nan 0.000 0.441 84 V N 2.074 121.986 119.914 -0.004 0.000 3.178 84 V HA 0.416 4.528 4.120 -0.012 0.000 0.302 84 V C -1.637 174.466 176.094 0.015 0.000 1.262 84 V CA -0.901 61.401 62.300 0.004 0.000 1.030 84 V CB 2.003 33.842 31.823 0.026 0.000 1.074 84 V HN 0.639 nan 8.190 nan 0.000 0.438 85 I N 4.425 125.003 120.570 0.012 0.000 2.342 85 I HA 0.568 4.731 4.170 -0.012 0.000 0.291 85 I C -0.083 176.061 176.117 0.045 0.000 1.010 85 I CA 0.186 61.498 61.300 0.020 0.000 1.308 85 I CB 1.107 39.114 38.000 0.012 0.000 1.400 85 I HN 0.842 nan 8.210 nan 0.000 0.488 86 E N 5.632 125.869 120.200 0.061 0.000 2.390 86 E HA 0.449 4.792 4.350 -0.012 0.000 0.280 86 E C -1.667 174.999 176.600 0.111 0.000 0.992 86 E CA -1.207 55.249 56.400 0.094 0.000 0.790 86 E CB 1.493 31.273 29.700 0.134 0.000 1.248 86 E HN 0.295 nan 8.360 nan 0.000 0.447 87 K N 0.885 121.361 120.400 0.127 0.000 2.154 87 K HA 0.457 4.769 4.320 -0.012 0.000 0.264 87 K C -1.124 175.615 176.600 0.231 0.000 1.008 87 K CA -0.504 55.869 56.287 0.143 0.000 0.937 87 K CB 0.707 33.268 32.500 0.101 0.000 1.002 87 K HN 0.444 nan 8.250 nan 0.000 0.469 88 F N 2.450 122.432 119.950 0.052 0.000 2.573 88 F HA 0.366 4.886 4.527 -0.013 0.000 0.316 88 F C -2.397 173.434 175.800 0.051 0.000 1.148 88 F CA -2.212 55.821 58.000 0.055 0.000 0.940 88 F CB 1.056 40.077 39.000 0.034 0.000 1.214 88 F HN 0.364 nan 8.300 nan 0.000 0.448 89 P HA 0.775 nan 4.420 nan 0.000 0.277 89 P C -1.657 175.613 177.300 -0.051 0.000 1.240 89 P CA -0.558 62.192 63.100 -0.583 0.000 0.798 89 P CB 1.534 32.860 31.700 -0.623 0.000 0.979 90 A N 2.002 124.891 122.820 0.115 0.000 2.589 90 A HA 0.644 4.956 4.320 -0.012 0.000 0.296 90 A C -3.019 174.613 177.584 0.079 0.000 1.062 90 A CA -1.324 50.768 52.037 0.092 0.000 0.686 90 A CB 0.642 19.690 19.000 0.080 0.000 1.282 90 A HN 0.367 nan 8.150 nan 0.000 0.404 91 P HA 0.372 nan 4.420 nan 0.000 0.269 91 P C -0.735 176.633 177.300 0.113 0.000 1.209 91 P CA -0.101 62.892 63.100 -0.179 0.000 0.776 91 P CB 0.932 32.487 31.700 -0.242 0.000 0.876 92 V N 2.725 122.764 119.914 0.209 0.000 2.760 92 V HA 0.304 4.417 4.120 -0.012 0.000 0.309 92 V C -1.127 175.127 176.094 0.267 0.000 1.077 92 V CA -0.667 61.775 62.300 0.236 0.000 0.910 92 V CB 1.682 33.650 31.823 0.242 0.000 1.008 92 V HN 0.597 nan 8.190 nan 0.000 0.424 93 H N 6.822 125.980 119.070 0.147 0.000 2.519 93 H HA 0.542 5.090 4.556 -0.013 0.000 0.316 93 H C -1.109 174.174 175.328 -0.075 0.000 1.065 93 H CA -0.360 55.750 56.048 0.103 0.000 1.264 93 H CB 1.358 31.285 29.762 0.274 0.000 1.413 93 H HN 0.575 nan 8.280 nan 0.000 0.465 94 I N 5.511 125.707 120.570 -0.624 0.000 2.406 94 I HA 0.185 4.348 4.170 -0.012 0.000 0.290 94 I C -0.289 175.485 176.117 -0.571 0.000 0.999 94 I CA -0.632 60.322 61.300 -0.576 0.000 1.124 94 I CB 1.436 38.984 38.000 -0.753 0.000 1.289 94 I HN 0.458 nan 8.210 nan 0.000 0.441 95 C N 5.701 124.888 119.300 -0.189 0.000 2.382 95 C HA 0.718 5.171 4.460 -0.012 0.000 0.327 95 C C 0.097 175.099 174.990 0.020 0.000 1.250 95 C CA -0.768 58.214 59.018 -0.060 0.000 1.707 95 C CB 1.470 29.206 27.740 -0.007 0.000 2.272 95 C HN 0.587 nan 8.230 nan 0.000 0.506 96 V N 3.719 123.607 119.914 -0.044 0.000 2.656 96 V HA 0.877 4.989 4.120 -0.012 0.000 0.307 96 V C -0.263 175.758 176.094 -0.121 0.000 1.051 96 V CA 0.144 62.304 62.300 -0.234 0.000 0.893 96 V CB 2.258 33.769 31.823 -0.520 0.000 0.999 96 V HN 1.132 nan 8.190 nan 0.000 0.426 97 S N 5.020 120.585 115.700 -0.225 0.000 2.599 97 S HA 0.853 5.316 4.470 -0.012 0.000 0.287 97 S C -1.479 172.875 174.600 -0.411 0.000 1.105 97 S CA -0.710 57.263 58.200 -0.379 0.000 0.899 97 S CB 2.029 65.104 63.200 -0.208 0.000 1.100 97 S HN 1.185 nan 8.310 nan 0.000 0.482 98 W N 1.238 122.022 121.300 -0.860 0.000 3.425 98 W HA 0.509 5.164 4.660 -0.008 0.000 0.318 98 W C -1.847 174.445 176.519 -0.378 0.000 1.201 98 W CA -0.459 56.554 57.345 -0.553 0.000 1.212 98 W CB 1.442 30.595 29.460 -0.511 0.000 1.355 98 W HN 0.905 nan 8.180 nan 0.000 0.515 99 E N 3.019 122.611 120.200 -1.014 0.000 2.210 99 E HA 0.339 4.681 4.350 -0.012 0.000 0.266 99 E C 0.278 175.898 176.600 -1.633 0.000 0.883 99 E CA -0.635 55.193 56.400 -0.954 0.000 0.761 99 E CB 2.221 31.605 29.700 -0.526 0.000 1.156 99 E HN 0.262 nan 8.360 nan 0.000 0.412 100 S N 2.537 117.421 115.700 -1.360 0.000 2.382 100 S HA -0.186 4.276 4.470 -0.012 0.000 0.228 100 S C 1.814 176.074 174.600 -0.566 0.000 1.027 100 S CA 1.994 59.541 58.200 -1.088 0.000 0.991 100 S CB -0.300 62.587 63.200 -0.521 0.000 0.823 100 S HN 0.604 nan 8.310 nan 0.000 0.469 101 S N 1.152 116.595 115.700 -0.429 0.000 2.382 101 S HA -0.076 4.386 4.470 -0.012 0.000 0.228 101 S C 1.942 176.403 174.600 -0.231 0.000 1.027 101 S CA 1.436 59.487 58.200 -0.249 0.000 0.991 101 S CB -0.644 62.448 63.200 -0.180 0.000 0.823 101 S HN 0.732 nan 8.310 nan 0.000 0.469 102 S N -0.564 114.959 115.700 -0.296 0.000 2.526 102 S HA 0.545 5.008 4.470 -0.012 0.000 0.220 102 S C 1.563 176.043 174.600 -0.200 0.000 1.017 102 S CA 0.381 58.458 58.200 -0.205 0.000 0.930 102 S CB 0.037 63.125 63.200 -0.186 0.000 0.856 102 S HN 1.353 nan 8.310 nan 0.000 0.497 103 G N 1.640 110.229 108.800 -0.352 0.000 2.162 103 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.260 103 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.260 103 G C -0.027 174.790 174.900 -0.138 0.000 0.976 103 G CA 0.196 45.191 45.100 -0.175 0.000 0.655 103 G HN 0.491 nan 8.290 nan 0.000 0.533 104 I N 1.609 121.992 120.570 -0.311 0.000 2.416 104 I HA 0.538 4.700 4.170 -0.012 0.000 0.288 104 I C 0.940 176.999 176.117 -0.096 0.000 1.051 104 I CA -0.440 60.776 61.300 -0.141 0.000 1.375 104 I CB 0.688 38.602 38.000 -0.144 0.000 1.407 104 I HN 0.373 nan 8.210 nan 0.000 0.516 105 A N 6.807 129.682 122.820 0.093 0.000 2.290 105 A HA 0.515 4.827 4.320 -0.012 0.000 0.310 105 A C 0.014 177.579 177.584 -0.031 0.000 1.202 105 A CA -0.544 51.545 52.037 0.087 0.000 0.837 105 A CB 0.612 19.700 19.000 0.147 0.000 1.139 105 A HN 0.745 nan 8.150 nan 0.000 0.509 106 E N 1.697 121.834 120.200 -0.104 0.000 2.155 106 E HA 0.459 4.802 4.350 -0.012 0.000 0.264 106 E C -1.662 174.863 176.600 -0.124 0.000 0.886 106 E CA -0.243 56.113 56.400 -0.075 0.000 0.752 106 E CB 1.101 30.821 29.700 0.034 0.000 1.133 106 E HN 0.572 nan 8.360 nan 0.000 0.414 107 F N 2.403 122.308 119.950 -0.075 0.000 2.404 107 F HA 0.390 4.910 4.527 -0.012 0.000 0.339 107 F C -0.504 175.169 175.800 -0.213 0.000 1.105 107 F CA -0.286 57.669 58.000 -0.074 0.000 1.087 107 F CB 0.837 39.767 39.000 -0.117 0.000 1.143 107 F HN 0.382 nan 8.300 nan 0.000 0.491 108 W N 5.488 126.810 121.300 0.037 0.000 2.475 108 W HA 0.574 5.224 4.660 -0.017 0.000 0.320 108 W C -1.226 175.216 176.519 -0.129 0.000 1.022 108 W CA -0.638 56.673 57.345 -0.056 0.000 1.240 108 W CB 1.037 30.452 29.460 -0.075 0.000 1.328 108 W HN 0.038 nan 8.180 nan 0.000 0.439 109 I N 4.834 125.395 120.570 -0.014 0.000 2.355 109 I HA 0.148 4.310 4.170 -0.012 0.000 0.288 109 I C 0.088 176.130 176.117 -0.125 0.000 0.999 109 I CA -1.031 60.197 61.300 -0.121 0.000 1.163 109 I CB 1.070 38.951 38.000 -0.199 0.000 1.316 109 I HN 0.536 nan 8.210 nan 0.000 0.454 110 N N 5.454 124.047 118.700 -0.178 0.000 2.714 110 N HA -0.209 4.523 4.740 -0.012 0.000 0.252 110 N C 1.087 176.041 175.510 -0.927 0.000 1.014 110 N CA 1.261 54.015 53.050 -0.493 0.000 0.735 110 N CB -0.999 37.411 38.487 -0.127 0.000 0.924 110 N HN 1.137 nan 8.380 nan 0.000 0.540 111 G N -2.644 105.674 108.800 -0.803 0.000 2.195 111 G HA2 -0.288 3.664 3.960 -0.012 0.000 0.246 111 G HA3 -0.288 3.664 3.960 -0.012 0.000 0.246 111 G C 0.127 175.103 174.900 0.126 0.000 0.984 111 G CA 0.565 45.405 45.100 -0.433 0.000 0.633 111 G HN 0.554 nan 8.290 nan 0.000 0.525 112 T N 3.735 118.331 114.554 0.070 0.000 2.786 112 T HA 0.596 4.939 4.350 -0.012 0.000 0.283 112 T C -2.640 171.928 174.700 -0.220 0.000 0.992 112 T CA -0.951 61.143 62.100 -0.009 0.000 0.954 112 T CB 2.935 71.764 68.868 -0.066 0.000 0.934 112 T HN 0.124 nan 8.240 nan 0.000 0.440 113 P HA 0.274 nan 4.420 nan 0.000 0.281 113 P C -0.287 176.705 177.300 -0.514 0.000 1.252 113 P CA -0.408 62.044 63.100 -1.080 0.000 0.778 113 P CB 0.757 31.638 31.700 -1.365 0.000 0.895 114 L N 2.724 123.716 121.223 -0.385 0.000 2.490 114 L HA 0.320 4.652 4.340 -0.012 0.000 0.245 114 L C 0.804 177.571 176.870 -0.172 0.000 1.185 114 L CA -1.312 53.411 54.840 -0.195 0.000 0.813 114 L CB 0.168 42.173 42.059 -0.090 0.000 1.233 114 L HN 0.107 nan 8.230 nan 0.000 0.489 115 V N 0.872 120.726 119.914 -0.100 0.000 2.655 115 V HA -0.009 4.104 4.120 -0.012 0.000 0.300 115 V C 0.485 176.554 176.094 -0.042 0.000 1.044 115 V CA -0.170 62.085 62.300 -0.075 0.000 1.095 115 V CB 0.279 32.074 31.823 -0.047 0.000 0.952 115 V HN 0.595 nan 8.190 nan 0.000 0.485 116 K N 4.334 124.702 120.400 -0.053 0.000 2.295 116 K HA 0.380 4.692 4.320 -0.012 0.000 0.270 116 K C -0.272 176.331 176.600 0.006 0.000 1.011 116 K CA -0.429 55.843 56.287 -0.026 0.000 0.953 116 K CB 0.531 33.004 32.500 -0.046 0.000 0.956 116 K HN 0.483 nan 8.250 nan 0.000 0.477 117 K N 0.489 120.910 120.400 0.036 0.000 2.444 117 K HA 0.554 4.867 4.320 -0.012 0.000 0.252 117 K C -0.437 176.205 176.600 0.070 0.000 0.993 117 K CA -0.948 55.371 56.287 0.053 0.000 0.847 117 K CB 2.235 34.785 32.500 0.083 0.000 1.340 117 K HN 0.808 nan 8.250 nan 0.000 0.446 118 G N 0.913 109.759 108.800 0.078 0.000 2.638 118 G HA2 0.764 4.717 3.960 -0.012 0.000 0.302 118 G HA3 0.764 4.717 3.960 -0.012 0.000 0.302 118 G C -1.176 173.815 174.900 0.152 0.000 1.365 118 G CA -0.764 44.405 45.100 0.115 0.000 0.987 118 G HN 0.511 nan 8.290 nan 0.000 0.495 119 L N -1.338 120.047 121.223 0.269 0.000 2.612 119 L HA 0.762 5.094 4.340 -0.012 0.000 0.256 119 L C 0.172 177.263 176.870 0.368 0.000 0.949 119 L CA -1.366 53.615 54.840 0.236 0.000 0.867 119 L CB 1.958 44.096 42.059 0.130 0.000 1.417 119 L HN 0.633 nan 8.230 nan 0.000 0.414 120 R N 0.645 121.276 120.500 0.218 0.000 3.423 120 R HA -0.169 4.163 4.340 -0.012 0.000 0.271 120 R C -0.135 176.409 176.300 0.407 0.000 1.093 120 R CA 0.942 57.134 56.100 0.154 0.000 0.730 120 R CB -1.228 28.975 30.300 -0.162 0.000 1.190 120 R HN 0.950 nan 8.270 nan 0.000 0.437 121 Q N 0.446 120.402 119.800 0.259 0.000 2.247 121 Q HA 0.189 4.521 4.340 -0.012 0.000 0.288 121 Q C 1.203 177.271 176.000 0.114 0.000 1.079 121 Q CA 1.538 57.424 55.803 0.139 0.000 0.932 121 Q CB 0.333 29.102 28.738 0.052 0.000 1.133 121 Q HN 0.503 nan 8.270 nan 0.000 0.377 122 G N 2.978 111.799 108.800 0.036 0.000 2.141 122 G HA2 -0.322 3.631 3.960 -0.012 0.000 0.231 122 G HA3 -0.322 3.631 3.960 -0.012 0.000 0.231 122 G C -0.702 174.190 174.900 -0.013 0.000 0.984 122 G CA 0.140 45.224 45.100 -0.028 0.000 0.660 122 G HN 0.664 nan 8.290 nan 0.000 0.525 123 Y N -0.194 120.076 120.300 -0.050 0.000 2.432 123 Y HA 0.733 5.276 4.550 -0.013 0.000 0.322 123 Y C -0.506 175.272 175.900 -0.204 0.000 1.246 123 Y CA -1.734 56.360 58.100 -0.009 0.000 1.268 123 Y CB 0.943 39.438 38.460 0.059 0.000 1.276 123 Y HN 0.024 nan 8.280 nan 0.000 0.499 124 F N 3.724 123.379 119.950 -0.491 0.000 2.539 124 F HA 0.343 4.863 4.527 -0.013 0.000 0.328 124 F C -0.522 174.953 175.800 -0.541 0.000 1.148 124 F CA -1.208 56.622 58.000 -0.283 0.000 0.940 124 F CB 1.508 40.404 39.000 -0.173 0.000 1.194 124 F HN 0.350 nan 8.300 nan 0.000 0.438 125 V N 3.369 123.292 119.914 0.015 0.000 2.421 125 V HA 0.214 4.327 4.120 -0.012 0.000 0.271 125 V C 0.549 176.726 176.094 0.138 0.000 1.031 125 V CA -0.196 62.145 62.300 0.068 0.000 1.032 125 V CB 0.328 32.173 31.823 0.036 0.000 1.009 125 V HN 0.715 nan 8.190 nan 0.000 0.477 126 E N 4.016 124.293 120.200 0.129 0.000 2.438 126 E HA 0.367 4.710 4.350 -0.012 0.000 0.261 126 E C 0.455 177.192 176.600 0.229 0.000 1.103 126 E CA 0.626 57.103 56.400 0.130 0.000 0.959 126 E CB 1.463 31.209 29.700 0.077 0.000 0.958 126 E HN 1.043 nan 8.360 nan 0.000 0.447 127 A N 1.684 124.585 122.820 0.135 0.000 2.242 127 A HA 0.225 4.538 4.320 -0.012 0.000 0.304 127 A C -0.263 177.356 177.584 0.059 0.000 1.100 127 A CA -0.293 51.820 52.037 0.126 0.000 0.860 127 A CB 0.582 19.630 19.000 0.081 0.000 1.168 127 A HN 0.732 nan 8.150 nan 0.000 0.503 128 Q N -1.516 118.315 119.800 0.052 0.000 2.455 128 Q HA -0.119 4.214 4.340 -0.012 0.000 0.343 128 Q C -2.431 173.601 176.000 0.054 0.000 1.458 128 Q CA 0.622 56.453 55.803 0.047 0.000 0.923 128 Q CB -1.818 26.944 28.738 0.040 0.000 1.149 128 Q HN 0.658 nan 8.270 nan 0.000 0.357 129 P HA 0.353 nan 4.420 nan 0.000 0.285 129 P C -0.580 176.581 177.300 -0.232 0.000 1.285 129 P CA -0.567 62.342 63.100 -0.319 0.000 0.854 129 P CB 1.144 32.072 31.700 -1.288 0.000 1.180 130 K N 1.863 122.079 120.400 -0.306 0.000 2.404 130 K HA 0.484 4.797 4.320 -0.012 0.000 0.257 130 K C -0.289 176.137 176.600 -0.290 0.000 1.026 130 K CA -0.416 55.651 56.287 -0.367 0.000 0.951 130 K CB 0.582 32.711 32.500 -0.619 0.000 1.203 130 K HN 0.493 nan 8.250 nan 0.000 0.446 131 I N 3.110 123.531 120.570 -0.249 0.000 2.336 131 I HA 0.289 4.452 4.170 -0.012 0.000 0.292 131 I C 0.203 176.166 176.117 -0.257 0.000 0.991 131 I CA -1.188 59.938 61.300 -0.290 0.000 1.227 131 I CB 1.628 39.469 38.000 -0.265 0.000 1.366 131 I HN 0.170 nan 8.210 nan 0.000 0.466 132 V N 5.680 125.416 119.914 -0.297 0.000 2.789 132 V HA 0.628 4.740 4.120 -0.012 0.000 0.311 132 V C -1.303 174.620 176.094 -0.286 0.000 1.073 132 V CA -0.762 61.423 62.300 -0.192 0.000 0.921 132 V CB 2.117 33.891 31.823 -0.082 0.000 1.009 132 V HN 0.486 nan 8.190 nan 0.000 0.426 133 L N 4.576 125.692 121.223 -0.179 0.000 2.317 133 L HA 0.958 5.291 4.340 -0.012 0.000 0.281 133 L C 1.131 177.836 176.870 -0.274 0.000 1.024 133 L CA 1.388 56.110 54.840 -0.197 0.000 0.810 133 L CB 1.234 43.312 42.059 0.031 0.000 1.240 133 L HN 1.303 nan 8.230 nan 0.000 0.427 134 G N 1.531 109.951 108.800 -0.633 0.000 2.258 134 G HA2 -0.153 3.799 3.960 -0.012 0.000 0.233 134 G HA3 -0.153 3.799 3.960 -0.012 0.000 0.233 134 G C 0.200 174.869 174.900 -0.385 0.000 1.006 134 G CA -0.212 44.378 45.100 -0.849 0.000 0.620 134 G HN 0.474 nan 8.290 nan 0.000 0.511 135 Q N -0.304 119.267 119.800 -0.382 0.000 2.462 135 Q HA 0.533 4.866 4.340 -0.012 0.000 0.285 135 Q C -1.461 174.380 176.000 -0.265 0.000 1.035 135 Q CA -0.780 54.758 55.803 -0.442 0.000 0.799 135 Q CB 1.967 30.008 28.738 -1.161 0.000 1.452 135 Q HN 0.258 nan 8.270 nan 0.000 0.404 136 E N 1.843 121.988 120.200 -0.092 0.000 2.134 136 E HA 0.225 4.568 4.350 -0.012 0.000 0.278 136 E C -0.970 175.721 176.600 0.152 0.000 0.959 136 E CA -0.274 56.151 56.400 0.041 0.000 0.783 136 E CB 1.072 30.842 29.700 0.117 0.000 1.095 136 E HN 0.431 nan 8.360 nan 0.000 0.399 137 Q N 2.365 122.246 119.800 0.134 0.000 2.306 137 Q HA 0.179 4.512 4.340 -0.012 0.000 0.241 137 Q C -0.349 175.687 176.000 0.060 0.000 0.948 137 Q CA -0.145 55.756 55.803 0.164 0.000 0.886 137 Q CB 0.994 29.788 28.738 0.093 0.000 1.227 137 Q HN 0.374 nan 8.270 nan 0.000 0.457 138 D N -0.700 119.713 120.400 0.022 0.000 2.490 138 D HA 0.075 4.708 4.640 -0.012 0.000 0.246 138 D C -0.402 175.888 176.300 -0.016 0.000 1.196 138 D CA 0.327 54.324 54.000 -0.005 0.000 0.812 138 D CB 0.843 41.638 40.800 -0.008 0.000 1.191 138 D HN 0.465 nan 8.370 nan 0.000 0.531 139 S N -1.025 114.653 115.700 -0.036 0.000 2.806 139 S HA 0.382 4.845 4.470 -0.012 0.000 0.315 139 S C -0.529 174.100 174.600 0.048 0.000 1.127 139 S CA -0.750 57.445 58.200 -0.008 0.000 0.918 139 S CB 1.195 64.364 63.200 -0.051 0.000 1.240 139 S HN -0.002 nan 8.310 nan 0.000 0.552 140 Y N 1.577 121.837 120.300 -0.068 0.000 2.680 140 Y HA 0.439 4.981 4.550 -0.013 0.000 0.356 140 Y C 1.362 177.214 175.900 -0.079 0.000 1.122 140 Y CA 0.604 58.663 58.100 -0.068 0.000 1.509 140 Y CB -0.651 37.774 38.460 -0.058 0.000 1.245 140 Y HN 1.211 nan 8.280 nan 0.000 0.513 141 G N 2.621 111.277 108.800 -0.239 0.000 2.195 141 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.224 141 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.224 141 G C 0.342 175.086 174.900 -0.259 0.000 0.990 141 G CA -0.117 44.833 45.100 -0.250 0.000 0.639 141 G HN 1.287 nan 8.290 nan 0.000 0.514 142 G N -1.304 107.286 108.800 -0.349 0.000 2.871 142 G HA2 0.628 4.581 3.960 -0.012 0.000 0.282 142 G HA3 0.628 4.581 3.960 -0.012 0.000 0.282 142 G C -0.093 174.431 174.900 -0.628 0.000 1.212 142 G CA 0.386 45.004 45.100 -0.803 0.000 0.812 142 G HN 0.972 nan 8.290 nan 0.000 0.547 143 K N -0.105 119.949 120.400 -0.577 0.000 3.653 143 K HA -0.149 4.163 4.320 -0.012 0.000 0.275 143 K C -0.509 176.014 176.600 -0.128 0.000 0.962 143 K CA -0.004 56.114 56.287 -0.282 0.000 0.773 143 K CB -1.210 31.208 32.500 -0.137 0.000 1.463 143 K HN 0.207 nan 8.250 nan 0.000 0.450 144 F N 0.705 120.614 119.950 -0.068 0.000 2.435 144 F HA 0.244 4.763 4.527 -0.012 0.000 0.316 144 F C 1.144 176.930 175.800 -0.024 0.000 1.220 144 F CA -0.815 57.149 58.000 -0.060 0.000 1.241 144 F CB 0.389 39.340 39.000 -0.081 0.000 1.234 144 F HN 0.142 nan 8.300 nan 0.000 0.569 145 D N 0.341 120.868 120.400 0.212 0.000 2.602 145 D HA 0.151 4.783 4.640 -0.012 0.000 0.245 145 D C 0.780 177.139 176.300 0.098 0.000 1.325 145 D CA -0.477 53.596 54.000 0.122 0.000 0.952 145 D CB 1.067 41.928 40.800 0.101 0.000 1.317 145 D HN 0.421 nan 8.370 nan 0.000 0.577 146 R N 2.074 122.623 120.500 0.082 0.000 2.159 146 R HA -0.115 4.218 4.340 -0.012 0.000 0.237 146 R C 1.168 177.498 176.300 0.050 0.000 1.131 146 R CA 1.613 57.749 56.100 0.060 0.000 0.982 146 R CB -0.051 30.282 30.300 0.054 0.000 0.868 146 R HN 0.447 nan 8.270 nan 0.000 0.453 147 S N -1.050 114.687 115.700 0.062 0.000 2.593 147 S HA 0.031 4.494 4.470 -0.012 0.000 0.217 147 S C 1.111 175.765 174.600 0.089 0.000 0.966 147 S CA -0.021 58.218 58.200 0.064 0.000 0.914 147 S CB 0.386 63.623 63.200 0.062 0.000 0.776 147 S HN 0.393 nan 8.310 nan 0.000 0.523 148 Q N 1.615 121.476 119.800 0.103 0.000 2.171 148 Q HA 0.239 4.572 4.340 -0.012 0.000 0.218 148 Q C 0.096 176.159 176.000 0.105 0.000 0.822 148 Q CA -0.149 55.737 55.803 0.138 0.000 0.987 148 Q CB 1.041 29.905 28.738 0.211 0.000 1.144 148 Q HN 0.671 nan 8.270 nan 0.000 0.494 149 S N 0.077 115.806 115.700 0.049 0.000 2.585 149 S HA 0.291 4.754 4.470 -0.012 0.000 0.273 149 S C -0.439 174.150 174.600 -0.020 0.000 1.339 149 S CA -0.649 57.542 58.200 -0.014 0.000 1.028 149 S CB 0.666 63.840 63.200 -0.044 0.000 0.906 149 S HN 0.242 nan 8.310 nan 0.000 0.528 150 F N 2.785 122.569 119.950 -0.276 0.000 2.411 150 F HA 0.588 5.108 4.527 -0.012 0.000 0.352 150 F C -0.435 175.120 175.800 -0.408 0.000 1.123 150 F CA -0.940 56.808 58.000 -0.420 0.000 1.044 150 F CB 1.361 40.087 39.000 -0.457 0.000 1.135 150 F HN 0.621 nan 8.300 nan 0.000 0.461 151 V N 6.870 126.183 119.914 -1.001 0.000 2.483 151 V HA 1.016 5.129 4.120 -0.012 0.000 0.297 151 V C -0.425 175.072 176.094 -0.995 0.000 1.027 151 V CA 0.592 62.457 62.300 -0.724 0.000 0.855 151 V CB 0.703 32.304 31.823 -0.370 0.000 0.995 151 V HN 1.364 nan 8.190 nan 0.000 0.424 152 G N 5.203 113.579 108.800 -0.706 0.000 2.334 152 G HA2 0.208 4.160 3.960 -0.012 0.000 0.249 152 G HA3 0.208 4.160 3.960 -0.012 0.000 0.249 152 G C -1.262 173.651 174.900 0.023 0.000 1.327 152 G CA -0.232 44.561 45.100 -0.512 0.000 0.979 152 G HN 0.910 nan 8.290 nan 0.000 0.471 153 E N -0.401 119.941 120.200 0.235 0.000 2.222 153 E HA 0.680 5.022 4.350 -0.012 0.000 0.267 153 E C -0.902 176.140 176.600 0.737 0.000 0.884 153 E CA -0.697 56.039 56.400 0.560 0.000 0.764 153 E CB 2.735 32.764 29.700 0.549 0.000 1.169 153 E HN 0.453 nan 8.360 nan 0.000 0.413 154 I N 1.522 122.524 120.570 0.720 0.000 2.509 154 I HA 0.599 4.761 4.170 -0.012 0.000 0.293 154 I C 0.136 176.433 176.117 0.300 0.000 1.020 154 I CA -0.704 60.900 61.300 0.506 0.000 1.088 154 I CB 2.134 40.340 38.000 0.342 0.000 1.267 154 I HN 0.624 nan 8.210 nan 0.000 0.430 155 G N 2.007 110.834 108.800 0.045 0.000 2.725 155 G HA2 0.459 4.412 3.960 -0.012 0.000 0.288 155 G HA3 0.459 4.412 3.960 -0.012 0.000 0.288 155 G C -1.002 173.363 174.900 -0.891 0.000 1.399 155 G CA -0.414 44.337 45.100 -0.582 0.000 0.859 155 G HN 0.582 nan 8.290 nan 0.000 0.479 156 D N -1.227 118.205 120.400 -1.613 0.000 2.689 156 D HA -0.162 4.471 4.640 -0.012 0.000 0.237 156 D C 0.064 176.123 176.300 -0.402 0.000 1.148 156 D CA 0.818 54.323 54.000 -0.825 0.000 0.656 156 D CB -0.770 39.950 40.800 -0.133 0.000 1.050 156 D HN 0.375 nan 8.370 nan 0.000 0.426 157 L N 0.606 121.449 121.223 -0.634 0.000 2.290 157 L HA 0.363 4.696 4.340 -0.012 0.000 0.284 157 L C -0.583 176.108 176.870 -0.299 0.000 1.078 157 L CA -0.399 54.373 54.840 -0.113 0.000 0.815 157 L CB 0.420 42.522 42.059 0.072 0.000 1.162 157 L HN -0.043 nan 8.230 nan 0.000 0.435 158 Y N 5.092 125.407 120.300 0.024 0.000 2.442 158 Y HA 0.567 5.110 4.550 -0.010 0.000 0.344 158 Y C -0.194 175.503 175.900 -0.339 0.000 0.976 158 Y CA -0.655 57.273 58.100 -0.286 0.000 1.040 158 Y CB 2.135 40.242 38.460 -0.589 0.000 1.228 158 Y HN 0.474 nan 8.280 nan 0.000 0.451 159 M N 3.748 123.172 119.600 -0.294 0.000 2.326 159 M HA 0.439 4.912 4.480 -0.012 0.000 0.292 159 M C -2.053 174.159 176.300 -0.146 0.000 1.081 159 M CA -0.327 54.929 55.300 -0.072 0.000 0.919 159 M CB 1.864 34.487 32.600 0.038 0.000 1.634 159 M HN 0.690 nan 8.290 nan 0.000 0.451 160 W N 2.577 123.995 121.300 0.197 0.000 2.647 160 W HA 0.308 4.965 4.660 -0.005 0.000 0.353 160 W C 0.074 176.711 176.519 0.197 0.000 1.080 160 W CA -0.330 57.116 57.345 0.168 0.000 1.208 160 W CB 1.443 30.975 29.460 0.121 0.000 1.396 160 W HN 0.650 nan 8.180 nan 0.000 0.573 161 D N -0.014 120.620 120.400 0.391 0.000 2.587 161 D HA 0.054 4.686 4.640 -0.012 0.000 0.233 161 D C -0.084 176.367 176.300 0.251 0.000 1.213 161 D CA 0.004 54.190 54.000 0.310 0.000 0.827 161 D CB -0.085 40.856 40.800 0.235 0.000 1.006 161 D HN 0.153 nan 8.370 nan 0.000 0.490 162 S N -1.582 114.266 115.700 0.245 0.000 2.595 162 S HA 0.521 4.984 4.470 -0.012 0.000 0.281 162 S C -0.487 174.136 174.600 0.038 0.000 1.117 162 S CA -0.908 57.358 58.200 0.110 0.000 0.873 162 S CB 1.759 64.997 63.200 0.064 0.000 1.108 162 S HN -0.070 nan 8.310 nan 0.000 0.477 163 V N 2.785 122.671 119.914 -0.047 0.000 2.415 163 V HA 0.206 4.318 4.120 -0.012 0.000 0.267 163 V C -0.219 175.785 176.094 -0.150 0.000 1.042 163 V CA -0.456 61.776 62.300 -0.113 0.000 1.000 163 V CB -0.198 31.544 31.823 -0.136 0.000 1.015 163 V HN 0.706 nan 8.190 nan 0.000 0.478 164 L N 9.992 131.079 121.223 -0.227 0.000 2.453 164 L HA 0.315 4.647 4.340 -0.012 0.000 0.272 164 L C -1.402 175.313 176.870 -0.258 0.000 1.182 164 L CA -0.990 53.653 54.840 -0.328 0.000 0.858 164 L CB 0.190 41.936 42.059 -0.522 0.000 1.120 164 L HN 0.463 nan 8.230 nan 0.000 0.474 165 P HA 0.263 nan 4.420 nan 0.000 0.276 165 P C -2.389 174.744 177.300 -0.277 0.000 1.261 165 P CA -1.638 61.354 63.100 -0.181 0.000 0.800 165 P CB 0.410 32.027 31.700 -0.138 0.000 1.066 166 P HA -0.157 nan 4.420 nan 0.000 0.218 166 P C 1.081 178.153 177.300 -0.380 0.000 1.148 166 P CA 1.632 64.478 63.100 -0.423 0.000 0.822 166 P CB -0.062 31.587 31.700 -0.085 0.000 0.784 167 E N -1.125 118.936 120.200 -0.232 0.000 2.204 167 E HA -0.131 4.211 4.350 -0.012 0.000 0.194 167 E C 1.639 178.099 176.600 -0.233 0.000 0.989 167 E CA 0.887 57.173 56.400 -0.190 0.000 0.824 167 E CB -0.832 28.790 29.700 -0.129 0.000 0.756 167 E HN 0.276 nan 8.360 nan 0.000 0.477 168 N N 0.314 118.837 118.700 -0.295 0.000 2.290 168 N HA -0.006 4.727 4.740 -0.012 0.000 0.179 168 N C 1.578 176.857 175.510 -0.385 0.000 1.016 168 N CA 0.603 53.452 53.050 -0.334 0.000 0.871 168 N CB 0.013 38.255 38.487 -0.409 0.000 0.987 168 N HN 0.136 nan 8.380 nan 0.000 0.431 169 I N 0.715 120.994 120.570 -0.484 0.000 2.264 169 I HA -0.218 3.944 4.170 -0.012 0.000 0.248 169 I C 2.121 178.051 176.117 -0.311 0.000 1.111 169 I CA 0.887 61.876 61.300 -0.519 0.000 1.382 169 I CB -0.684 36.705 38.000 -1.018 0.000 1.060 169 I HN 0.100 nan 8.210 nan 0.000 0.418 170 L N 0.551 121.591 121.223 -0.306 0.000 2.109 170 L HA -0.119 4.214 4.340 -0.012 0.000 0.207 170 L C 2.693 179.513 176.870 -0.084 0.000 1.086 170 L CA 1.393 56.161 54.840 -0.120 0.000 0.760 170 L CB -0.330 41.659 42.059 -0.117 0.000 0.910 170 L HN 0.091 nan 8.230 nan 0.000 0.437 171 S N -0.153 115.465 115.700 -0.136 0.000 2.353 171 S HA -0.252 4.211 4.470 -0.012 0.000 0.222 171 S C 2.131 176.655 174.600 -0.127 0.000 1.035 171 S CA 1.271 59.394 58.200 -0.129 0.000 1.025 171 S CB -0.795 62.324 63.200 -0.135 0.000 0.902 171 S HN 0.605 nan 8.310 nan 0.000 0.440 172 A N 1.165 123.922 122.820 -0.105 0.000 1.865 172 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 172 A C 2.011 179.515 177.584 -0.134 0.000 1.191 172 A CA 1.940 53.962 52.037 -0.026 0.000 0.623 172 A CB -1.225 17.852 19.000 0.129 0.000 0.826 172 A HN 0.566 nan 8.150 nan 0.000 0.444 173 Y N 0.688 120.759 120.300 -0.383 0.000 2.193 173 Y HA -0.224 4.318 4.550 -0.014 0.000 0.285 173 Y C 2.037 177.660 175.900 -0.462 0.000 1.166 173 Y CA 2.309 59.935 58.100 -0.790 0.000 1.181 173 Y CB -0.378 37.849 38.460 -0.389 0.000 0.976 173 Y HN 0.492 nan 8.280 nan 0.000 0.520 174 Q N -1.299 118.221 119.800 -0.467 0.000 2.282 174 Q HA 0.279 4.611 4.340 -0.012 0.000 0.206 174 Q C 1.191 177.019 176.000 -0.287 0.000 0.878 174 Q CA 0.442 55.962 55.803 -0.473 0.000 0.944 174 Q CB 0.807 29.357 28.738 -0.312 0.000 1.100 174 Q HN 0.625 nan 8.270 nan 0.000 0.509 175 G N 1.064 109.729 108.800 -0.224 0.000 2.205 175 G HA2 -0.201 3.752 3.960 -0.012 0.000 0.180 175 G HA3 -0.201 3.752 3.960 -0.012 0.000 0.180 175 G C 0.390 175.236 174.900 -0.091 0.000 1.004 175 G CA 0.133 45.148 45.100 -0.141 0.000 0.670 175 G HN 0.290 nan 8.290 nan 0.000 0.496 176 T N 0.203 114.694 114.554 -0.104 0.000 3.390 176 T HA 0.662 5.004 4.350 -0.012 0.000 0.351 176 T C -2.628 172.013 174.700 -0.099 0.000 1.759 176 T CA -1.579 60.471 62.100 -0.083 0.000 1.561 176 T CB 2.311 71.135 68.868 -0.074 0.000 1.011 176 T HN 0.167 nan 8.240 nan 0.000 0.689 177 P HA 0.411 nan 4.420 nan 0.000 0.279 177 P C 0.186 177.460 177.300 -0.043 0.000 1.252 177 P CA -0.868 62.155 63.100 -0.128 0.000 0.811 177 P CB 0.928 32.422 31.700 -0.343 0.000 1.035 178 L N 2.646 123.917 121.223 0.080 0.000 2.467 178 L HA 0.205 4.538 4.340 -0.012 0.000 0.270 178 L C -1.868 175.185 176.870 0.305 0.000 1.205 178 L CA -1.709 53.225 54.840 0.158 0.000 0.828 178 L CB -0.409 41.730 42.059 0.133 0.000 1.101 178 L HN 0.233 nan 8.230 nan 0.000 0.479 179 P HA 0.071 nan 4.420 nan 0.000 0.267 179 P C -0.915 176.526 177.300 0.235 0.000 1.205 179 P CA -0.088 63.123 63.100 0.185 0.000 0.765 179 P CB 0.696 32.472 31.700 0.127 0.000 0.828 180 A N 3.366 126.146 122.820 -0.067 0.000 2.304 180 A HA 0.355 4.668 4.320 -0.012 0.000 0.301 180 A C 0.897 178.367 177.584 -0.189 0.000 1.132 180 A CA -0.443 51.218 52.037 -0.626 0.000 0.819 180 A CB 0.200 18.518 19.000 -1.137 0.000 1.094 180 A HN 0.635 nan 8.150 nan 0.000 0.492 181 N N 1.202 119.842 118.700 -0.100 0.000 2.187 181 N HA 0.118 4.851 4.740 -0.012 0.000 0.212 181 N C 0.363 175.890 175.510 0.029 0.000 1.152 181 N CA 0.293 53.352 53.050 0.016 0.000 0.872 181 N CB 0.058 38.599 38.487 0.089 0.000 1.025 181 N HN 0.560 nan 8.380 nan 0.000 0.514 182 I N -0.894 119.678 120.570 0.003 0.000 3.565 182 I HA 0.209 4.371 4.170 -0.012 0.000 0.287 182 I C -0.586 175.558 176.117 0.044 0.000 1.193 182 I CA 0.317 61.652 61.300 0.058 0.000 1.402 182 I CB 0.472 38.536 38.000 0.106 0.000 1.284 182 I HN -0.063 nan 8.210 nan 0.000 0.454 183 L N 0.952 122.165 121.223 -0.016 0.000 2.470 183 L HA 0.469 4.802 4.340 -0.012 0.000 0.268 183 L C -1.265 175.543 176.870 -0.104 0.000 0.964 183 L CA -0.289 54.547 54.840 -0.005 0.000 0.839 183 L CB 1.656 43.759 42.059 0.073 0.000 1.276 183 L HN -0.063 nan 8.230 nan 0.000 0.403 184 D N 2.032 122.377 120.400 -0.091 0.000 2.686 184 D HA 0.066 4.699 4.640 -0.012 0.000 0.249 184 D C 0.412 176.608 176.300 -0.174 0.000 1.260 184 D CA -0.377 53.547 54.000 -0.126 0.000 0.910 184 D CB 1.466 42.259 40.800 -0.012 0.000 1.323 184 D HN 0.644 nan 8.370 nan 0.000 0.561 185 W N 3.432 124.300 121.300 -0.721 0.000 2.341 185 W HA -0.159 4.494 4.660 -0.013 0.000 0.283 185 W C 0.966 177.364 176.519 -0.201 0.000 1.215 185 W CA 0.881 57.934 57.345 -0.485 0.000 1.211 185 W CB 0.485 29.555 29.460 -0.650 0.000 1.131 185 W HN 0.573 nan 8.180 nan 0.000 0.552 186 Q N -0.892 118.898 119.800 -0.016 0.000 2.360 186 Q HA 0.139 4.471 4.340 -0.012 0.000 0.202 186 Q C 0.395 176.332 176.000 -0.104 0.000 0.915 186 Q CA 0.391 56.182 55.803 -0.019 0.000 0.943 186 Q CB 0.507 29.311 28.738 0.108 0.000 1.064 186 Q HN 0.109 nan 8.270 nan 0.000 0.511 187 A N 0.842 123.554 122.820 -0.180 0.000 3.455 187 A HA 0.276 4.589 4.320 -0.012 0.000 0.225 187 A C -1.248 176.207 177.584 -0.216 0.000 1.052 187 A CA -0.506 51.305 52.037 -0.377 0.000 1.005 187 A CB 0.168 18.753 19.000 -0.692 0.000 1.318 187 A HN 0.159 nan 8.150 nan 0.000 0.639 188 L N 0.928 122.103 121.223 -0.081 0.000 2.312 188 L HA 0.525 4.857 4.340 -0.012 0.000 0.281 188 L C -0.705 176.254 176.870 0.147 0.000 1.070 188 L CA -0.132 54.722 54.840 0.025 0.000 0.805 188 L CB 0.901 42.926 42.059 -0.057 0.000 1.174 188 L HN 0.408 nan 8.230 nan 0.000 0.434 189 N N 4.746 123.524 118.700 0.131 0.000 2.485 189 N HA 0.338 5.070 4.740 -0.012 0.000 0.243 189 N C -1.395 174.172 175.510 0.095 0.000 0.987 189 N CA -0.122 52.961 53.050 0.056 0.000 0.940 189 N CB 0.879 39.392 38.487 0.042 0.000 1.122 189 N HN 0.512 nan 8.380 nan 0.000 0.509 190 Y N -1.182 119.126 120.300 0.012 0.000 2.576 190 Y HA 0.639 5.181 4.550 -0.013 0.000 0.346 190 Y C -0.655 175.219 175.900 -0.043 0.000 1.018 190 Y CA -1.246 56.852 58.100 -0.004 0.000 1.050 190 Y CB 1.379 39.868 38.460 0.048 0.000 1.280 190 Y HN 0.128 nan 8.280 nan 0.000 0.474 191 E N 2.851 123.091 120.200 0.067 0.000 2.165 191 E HA 0.445 4.787 4.350 -0.012 0.000 0.266 191 E C -1.162 175.436 176.600 -0.003 0.000 0.889 191 E CA -0.675 55.716 56.400 -0.015 0.000 0.756 191 E CB 2.388 32.055 29.700 -0.056 0.000 1.131 191 E HN 0.594 nan 8.360 nan 0.000 0.411 192 I N 3.669 124.249 120.570 0.017 0.000 2.396 192 I HA 0.157 4.320 4.170 -0.012 0.000 0.289 192 I C 0.080 176.103 176.117 -0.157 0.000 1.056 192 I CA -0.259 60.979 61.300 -0.104 0.000 1.365 192 I CB 0.306 38.280 38.000 -0.043 0.000 1.407 192 I HN 0.241 nan 8.210 nan 0.000 0.509 193 R N 5.347 125.673 120.500 -0.291 0.000 2.337 193 R HA 0.619 4.952 4.340 -0.012 0.000 0.319 193 R C 0.176 176.382 176.300 -0.157 0.000 0.954 193 R CA -0.293 55.646 56.100 -0.269 0.000 0.840 193 R CB 1.323 31.311 30.300 -0.521 0.000 1.164 193 R HN 0.943 nan 8.270 nan 0.000 0.472 194 G N 2.268 111.052 108.800 -0.027 0.000 2.482 194 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.214 194 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.214 194 G C -1.468 173.495 174.900 0.105 0.000 1.271 194 G CA -0.511 44.627 45.100 0.062 0.000 0.944 194 G HN 0.470 nan 8.290 nan 0.000 0.568 195 Y N 1.452 121.736 120.300 -0.026 0.000 2.751 195 Y HA 0.595 5.137 4.550 -0.012 0.000 0.333 195 Y C 0.403 176.250 175.900 -0.088 0.000 1.122 195 Y CA -0.885 57.191 58.100 -0.039 0.000 1.367 195 Y CB 0.413 38.867 38.460 -0.009 0.000 1.242 195 Y HN 1.283 nan 8.280 nan 0.000 0.505 196 V N 6.693 126.484 119.914 -0.205 0.000 2.760 196 V HA 0.663 4.775 4.120 -0.012 0.000 0.309 196 V C -1.621 174.317 176.094 -0.260 0.000 1.077 196 V CA -0.765 61.258 62.300 -0.461 0.000 0.910 196 V CB 1.871 33.261 31.823 -0.721 0.000 1.008 196 V HN 0.371 nan 8.190 nan 0.000 0.424 197 I N 6.220 126.639 120.570 -0.251 0.000 2.530 197 I HA 0.519 4.682 4.170 -0.012 0.000 0.297 197 I C -0.090 176.032 176.117 0.009 0.000 1.011 197 I CA -0.850 60.407 61.300 -0.072 0.000 1.107 197 I CB 1.871 39.834 38.000 -0.062 0.000 1.285 197 I HN 0.599 nan 8.210 nan 0.000 0.436 198 I N 5.704 126.306 120.570 0.053 0.000 2.304 198 I HA 0.254 4.417 4.170 -0.012 0.000 0.291 198 I C 0.320 176.458 176.117 0.036 0.000 1.018 198 I CA -0.271 61.058 61.300 0.048 0.000 1.260 198 I CB 0.455 38.462 38.000 0.013 0.000 1.390 198 I HN 0.317 nan 8.210 nan 0.000 0.475 199 K N 7.598 128.029 120.400 0.051 0.000 2.340 199 K HA 0.577 4.890 4.320 -0.012 0.000 0.244 199 K C -2.582 174.048 176.600 0.050 0.000 0.973 199 K CA -1.815 54.506 56.287 0.057 0.000 0.828 199 K CB 2.267 34.817 32.500 0.084 0.000 1.226 199 K HN 0.156 nan 8.250 nan 0.000 0.437 200 P HA 0.012 nan 4.420 nan 0.000 0.269 200 P C -0.303 176.990 177.300 -0.012 0.000 1.209 200 P CA -0.524 62.581 63.100 0.008 0.000 0.776 200 P CB 0.460 32.164 31.700 0.007 0.000 0.876 201 L N 4.732 125.897 121.223 -0.096 0.000 2.363 201 L HA 0.093 4.426 4.340 -0.012 0.000 0.286 201 L C 0.824 177.512 176.870 -0.303 0.000 1.106 201 L CA 0.218 54.877 54.840 -0.302 0.000 0.859 201 L CB -0.187 41.628 42.059 -0.407 0.000 1.223 201 L HN 0.243 nan 8.230 nan 0.000 0.446 202 V N 2.649 122.429 119.914 -0.224 0.000 3.528 202 V HA 0.175 4.288 4.120 -0.012 0.000 0.294 202 V C 0.607 176.712 176.094 0.020 0.000 1.404 202 V CA -0.039 62.231 62.300 -0.050 0.000 1.065 202 V CB -0.351 31.523 31.823 0.086 0.000 0.904 202 V HN 0.869 nan 8.190 nan 0.000 0.435 203 W N -0.106 121.200 121.300 0.010 0.000 3.067 203 W HA 0.765 5.417 4.660 -0.013 0.000 0.417 203 W C -0.412 176.056 176.519 -0.084 0.000 1.029 203 W CA -0.576 56.730 57.345 -0.065 0.000 1.992 203 W CB -0.553 28.805 29.460 -0.170 0.000 1.122 203 W HN 0.105 nan 8.180 nan 0.000 0.681 204 V N 0.000 119.849 119.914 -0.109 0.000 2.409 204 V HA 0.000 4.113 4.120 -0.012 0.000 0.244 204 V CA 0.000 62.246 62.300 -0.091 0.000 1.235 204 V CB 0.000 31.715 31.823 -0.180 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556