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 2wfm_1_A DATA FIRST_RESID 9 DATA SEQUENCE QQKHFVLVHG GCLGAWIWYK LKPLLESAGH KVTAVDLSAA GINPRRLDEI DATA SEQUENCE HTFRDYSEPL MEVMASIPPD EKVVLLGHSF GGMSLGLAME TYPEKISVAV DATA SEQUENCE FMSAMMPDPN HSLTYPFEKY NEKCPADMML DSQFSTYGNP ENPGMSMILG DATA SEQUENCE PQFMALKMFQ NCSVEDLELA KMLTRPGSLF FQDLAKAKKF STERYGSVKR DATA SEQUENCE AYIFCNEDKS FPVEFQKWFV ESVGADKVKE IKEADAMGML SQPREVCKCL DATA SEQUENCE LDISD 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.056 176.000 0.094 0.000 1.003 9 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 9 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 10 Q N 3.051 122.885 119.800 0.058 0.000 2.313 10 Q HA 0.245 4.584 4.340 -0.001 0.000 0.266 10 Q C -0.606 175.482 176.000 0.146 0.000 0.989 10 Q CA 0.084 55.962 55.803 0.125 0.000 0.890 10 Q CB 0.674 29.423 28.738 0.019 0.000 1.200 10 Q HN 0.238 nan 8.270 nan 0.000 0.396 11 K N 2.722 123.302 120.400 0.300 0.000 2.156 11 K HA 0.241 4.561 4.320 -0.001 0.000 0.250 11 K C -0.902 175.584 176.600 -0.190 0.000 0.955 11 K CA -0.620 55.553 56.287 -0.190 0.000 0.855 11 K CB 1.551 33.611 32.500 -0.734 0.000 1.101 11 K HN 0.699 nan 8.250 nan 0.000 0.434 12 H N 2.118 120.931 119.070 -0.429 0.000 2.638 12 H HA 0.297 4.853 4.556 -0.001 0.000 0.303 12 H C -1.079 173.989 175.328 -0.433 0.000 1.034 12 H CA -0.640 55.225 56.048 -0.305 0.000 1.225 12 H CB 0.200 29.849 29.762 -0.188 0.000 1.394 12 H HN 0.270 nan 8.280 nan 0.000 0.477 13 F N 4.461 124.405 119.950 -0.009 0.000 2.411 13 F HA 0.220 4.747 4.527 -0.001 0.000 0.350 13 F C -0.063 175.569 175.800 -0.280 0.000 1.114 13 F CA -0.656 57.223 58.000 -0.201 0.000 1.135 13 F CB 1.372 40.254 39.000 -0.197 0.000 1.120 13 F HN 0.209 nan 8.300 nan 0.000 0.495 14 V N 5.644 125.419 119.914 -0.232 0.000 2.357 14 V HA 0.345 4.465 4.120 -0.001 0.000 0.284 14 V C -0.111 175.781 176.094 -0.336 0.000 1.018 14 V CA -0.746 61.379 62.300 -0.292 0.000 0.841 14 V CB 1.218 32.833 31.823 -0.346 0.000 0.991 14 V HN 0.524 nan 8.190 nan 0.000 0.437 15 L N 5.712 126.663 121.223 -0.452 0.000 2.289 15 L HA 0.673 5.012 4.340 -0.001 0.000 0.285 15 L C -0.621 175.991 176.870 -0.429 0.000 1.049 15 L CA -0.704 53.650 54.840 -0.810 0.000 0.804 15 L CB 1.730 42.789 42.059 -1.667 0.000 1.195 15 L HN 0.343 nan 8.230 nan 0.000 0.428 16 V N 1.783 121.595 119.914 -0.169 0.000 2.443 16 V HA 0.264 4.383 4.120 -0.001 0.000 0.293 16 V C -0.302 176.015 176.094 0.372 0.000 1.021 16 V CA -0.867 61.464 62.300 0.051 0.000 0.848 16 V CB 1.223 32.979 31.823 -0.111 0.000 0.998 16 V HN 0.831 nan 8.190 nan 0.000 0.424 17 H N 2.375 121.713 119.070 0.447 0.000 2.546 17 H HA 0.792 5.348 4.556 -0.001 0.000 0.365 17 H C 0.580 176.102 175.328 0.323 0.000 1.220 17 H CA 0.129 56.402 56.048 0.375 0.000 1.386 17 H CB 0.860 30.688 29.762 0.111 0.000 1.510 17 H HN 0.674 nan 8.280 nan 0.000 0.591 18 G N -0.298 108.796 108.800 0.490 0.000 2.494 18 G HA2 0.415 4.374 3.960 -0.001 0.000 0.270 18 G HA3 0.415 4.374 3.960 -0.001 0.000 0.270 18 G C 0.146 175.360 174.900 0.524 0.000 1.423 18 G CA -0.720 44.536 45.100 0.261 0.000 1.055 18 G HN 0.899 nan 8.290 nan 0.000 0.536 19 G N -2.732 106.320 108.800 0.420 0.000 2.406 19 G HA2 0.383 4.343 3.960 -0.001 0.000 0.251 19 G HA3 0.383 4.343 3.960 -0.001 0.000 0.251 19 G C 0.714 175.785 174.900 0.286 0.000 1.271 19 G CA 0.640 45.972 45.100 0.387 0.000 0.859 19 G HN 1.354 nan 8.290 nan 0.000 0.540 20 C N 0.557 120.022 119.300 0.275 0.000 4.593 20 C HA -0.161 4.298 4.460 -0.001 0.000 0.263 20 C C 1.255 176.380 174.990 0.225 0.000 1.378 20 C CA 0.625 59.767 59.018 0.206 0.000 1.666 20 C CB -2.705 25.133 27.740 0.163 0.000 1.603 20 C HN 0.689 nan 8.230 nan 0.000 0.704 21 L N -0.526 120.793 121.223 0.159 0.000 2.664 21 L HA 0.919 5.259 4.340 -0.001 0.000 0.253 21 L C 0.972 177.592 176.870 -0.418 0.000 1.293 21 L CA 0.156 54.970 54.840 -0.043 0.000 1.280 21 L CB 0.566 42.517 42.059 -0.181 0.000 1.993 21 L HN 0.393 nan 8.230 nan 0.000 0.577 22 G N -1.912 106.321 108.800 -0.945 0.000 2.554 22 G HA2 0.441 4.401 3.960 -0.001 0.000 0.306 22 G HA3 0.441 4.401 3.960 -0.001 0.000 0.306 22 G C -0.132 174.400 174.900 -0.613 0.000 1.320 22 G CA 0.021 44.595 45.100 -0.877 0.000 0.800 22 G HN 0.598 nan 8.290 nan 0.000 0.481 23 A N -0.234 122.564 122.820 -0.038 0.000 2.024 23 A HA 0.012 4.331 4.320 -0.001 0.000 0.220 23 A C 1.956 179.623 177.584 0.138 0.000 1.164 23 A CA 2.167 54.344 52.037 0.233 0.000 0.643 23 A CB -1.005 18.165 19.000 0.283 0.000 0.806 23 A HN 1.121 nan 8.150 nan 0.000 0.451 24 W N 0.982 122.345 121.300 0.105 0.000 2.424 24 W HA -0.145 4.515 4.660 -0.001 0.000 0.264 24 W C 1.462 178.057 176.519 0.128 0.000 1.229 24 W CA 0.968 58.372 57.345 0.098 0.000 1.208 24 W CB -1.144 28.321 29.460 0.009 0.000 1.127 24 W HN 0.543 nan 8.180 nan 0.000 0.588 25 I N -2.258 117.929 120.570 -0.639 0.000 2.756 25 I HA -0.064 4.105 4.170 -0.001 0.000 0.262 25 I C 1.374 177.219 176.117 -0.452 0.000 1.225 25 I CA 1.238 62.134 61.300 -0.673 0.000 1.472 25 I CB -0.910 36.371 38.000 -1.199 0.000 1.094 25 I HN -0.155 nan 8.210 nan 0.000 0.454 26 W N 0.806 122.097 121.300 -0.015 0.000 3.388 26 W HA 0.170 4.830 4.660 -0.001 0.000 0.324 26 W C 1.919 178.465 176.519 0.045 0.000 1.250 26 W CA -0.689 56.640 57.345 -0.026 0.000 1.809 26 W CB -0.509 28.934 29.460 -0.028 0.000 1.083 26 W HN 0.304 nan 8.180 nan 0.000 0.685 27 Y N -0.059 120.357 120.300 0.193 0.000 2.497 27 Y HA 0.026 4.576 4.550 -0.001 0.000 0.292 27 Y C 1.706 177.682 175.900 0.126 0.000 1.137 27 Y CA 1.114 59.315 58.100 0.168 0.000 1.285 27 Y CB -0.486 38.076 38.460 0.170 0.000 0.991 27 Y HN -0.097 nan 8.280 nan 0.000 0.556 28 K N -0.277 119.908 120.400 -0.359 0.000 2.276 28 K HA 0.092 4.411 4.320 -0.001 0.000 0.198 28 K C 1.712 178.256 176.600 -0.094 0.000 1.052 28 K CA 0.716 56.812 56.287 -0.318 0.000 0.984 28 K CB -0.008 32.219 32.500 -0.456 0.000 0.836 28 K HN 0.280 nan 8.250 nan 0.000 0.490 29 L N 2.175 123.392 121.223 -0.010 0.000 2.095 29 L HA -0.048 4.291 4.340 -0.001 0.000 0.204 29 L C 2.227 179.103 176.870 0.011 0.000 1.080 29 L CA 1.753 56.606 54.840 0.022 0.000 0.759 29 L CB -0.274 41.854 42.059 0.116 0.000 0.914 29 L HN -0.053 nan 8.230 nan 0.000 0.439 30 K N 0.026 120.467 120.400 0.069 0.000 2.034 30 K HA -0.157 4.163 4.320 -0.001 0.000 0.214 30 K C -0.696 175.929 176.600 0.042 0.000 1.051 30 K CA 2.233 58.552 56.287 0.053 0.000 0.931 30 K CB -1.143 31.424 32.500 0.111 0.000 0.715 30 K HN 0.307 nan 8.250 nan 0.000 0.446 31 P HA -0.130 nan 4.420 nan 0.000 0.221 31 P C 1.244 178.557 177.300 0.021 0.000 1.150 31 P CA 1.181 64.305 63.100 0.041 0.000 0.800 31 P CB -0.011 31.718 31.700 0.048 0.000 0.787 32 L N -1.177 120.048 121.223 0.003 0.000 2.056 32 L HA -0.126 4.213 4.340 -0.001 0.000 0.207 32 L C 2.668 179.537 176.870 -0.002 0.000 1.078 32 L CA 1.241 56.076 54.840 -0.008 0.000 0.749 32 L CB -0.903 41.139 42.059 -0.029 0.000 0.901 32 L HN -0.090 nan 8.230 nan 0.000 0.433 33 L N -0.662 120.549 121.223 -0.020 0.000 2.093 33 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 33 L C 2.489 179.434 176.870 0.124 0.000 1.085 33 L CA 1.203 56.051 54.840 0.014 0.000 0.755 33 L CB -0.442 41.548 42.059 -0.116 0.000 0.904 33 L HN 0.271 nan 8.230 nan 0.000 0.435 34 E N -0.370 119.876 120.200 0.077 0.000 2.072 34 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 34 E C 2.336 178.950 176.600 0.023 0.000 0.985 34 E CA 1.267 57.703 56.400 0.061 0.000 0.801 34 E CB -0.066 29.663 29.700 0.047 0.000 0.750 34 E HN 0.293 nan 8.360 nan 0.000 0.452 35 S N 0.781 116.493 115.700 0.020 0.000 2.380 35 S HA -0.230 4.240 4.470 -0.001 0.000 0.229 35 S C 2.024 176.620 174.600 -0.006 0.000 1.043 35 S CA 1.199 59.403 58.200 0.006 0.000 1.038 35 S CB -0.216 62.990 63.200 0.009 0.000 0.872 35 S HN 0.406 nan 8.310 nan 0.000 0.456 36 A N -0.112 122.719 122.820 0.018 0.000 2.209 36 A HA 0.413 4.732 4.320 -0.001 0.000 0.212 36 A C 1.642 179.118 177.584 -0.180 0.000 1.158 36 A CA 1.142 53.184 52.037 0.010 0.000 0.742 36 A CB -0.692 18.398 19.000 0.150 0.000 0.790 36 A HN 0.987 nan 8.150 nan 0.000 0.472 37 G N -1.998 106.687 108.800 -0.192 0.000 2.163 37 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.213 37 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.213 37 G C -0.064 174.611 174.900 -0.375 0.000 0.991 37 G CA 0.216 45.135 45.100 -0.302 0.000 0.653 37 G HN 0.756 nan 8.290 nan 0.000 0.518 38 H N -0.199 118.921 119.070 0.082 0.000 2.595 38 H HA 0.678 5.233 4.556 -0.001 0.000 0.346 38 H C 0.318 175.702 175.328 0.092 0.000 1.181 38 H CA -0.428 55.691 56.048 0.119 0.000 1.242 38 H CB 1.314 31.260 29.762 0.306 0.000 1.652 38 H HN 0.188 nan 8.280 nan 0.000 0.548 39 K N 1.237 121.757 120.400 0.201 0.000 2.174 39 K HA 0.456 4.775 4.320 -0.001 0.000 0.275 39 K C -1.343 175.397 176.600 0.234 0.000 1.015 39 K CA -0.438 55.897 56.287 0.081 0.000 0.933 39 K CB 0.627 33.032 32.500 -0.158 0.000 1.025 39 K HN 0.327 nan 8.250 nan 0.000 0.463 40 V N 2.848 122.865 119.914 0.171 0.000 2.638 40 V HA 0.311 4.430 4.120 -0.001 0.000 0.306 40 V C -0.832 175.344 176.094 0.136 0.000 1.052 40 V CA -0.880 61.532 62.300 0.186 0.000 0.885 40 V CB 2.075 33.959 31.823 0.101 0.000 0.999 40 V HN 0.860 nan 8.190 nan 0.000 0.424 41 T N 3.869 118.503 114.554 0.134 0.000 2.786 41 T HA 0.693 5.042 4.350 -0.001 0.000 0.283 41 T C -0.100 174.578 174.700 -0.037 0.000 0.992 41 T CA -0.278 61.870 62.100 0.079 0.000 0.954 41 T CB 1.495 70.442 68.868 0.132 0.000 0.934 41 T HN 0.938 nan 8.240 nan 0.000 0.440 42 A N 3.344 126.161 122.820 -0.005 0.000 2.256 42 A HA 0.723 5.043 4.320 -0.001 0.000 0.317 42 A C -0.052 177.584 177.584 0.086 0.000 1.318 42 A CA -0.659 51.373 52.037 -0.009 0.000 0.894 42 A CB 0.702 19.768 19.000 0.110 0.000 1.165 42 A HN 0.695 nan 8.150 nan 0.000 0.525 43 V N 2.727 122.685 119.914 0.073 0.000 2.617 43 V HA 0.352 4.471 4.120 -0.001 0.000 0.298 43 V C -0.751 175.466 176.094 0.205 0.000 1.048 43 V CA -0.634 61.715 62.300 0.081 0.000 0.964 43 V CB 1.568 33.381 31.823 -0.017 0.000 1.004 43 V HN 0.850 nan 8.190 nan 0.000 0.466 44 D N 5.619 126.127 120.400 0.179 0.000 2.280 44 D HA 0.362 5.002 4.640 -0.001 0.000 0.243 44 D C 0.145 176.550 176.300 0.175 0.000 1.129 44 D CA 0.123 54.270 54.000 0.245 0.000 0.848 44 D CB 1.420 42.322 40.800 0.168 0.000 1.107 44 D HN 0.413 nan 8.370 nan 0.000 0.471 45 L N 0.903 122.283 121.223 0.262 0.000 2.475 45 L HA 0.144 4.483 4.340 -0.001 0.000 0.250 45 L C 0.984 177.848 176.870 -0.010 0.000 1.224 45 L CA -0.425 54.339 54.840 -0.127 0.000 0.821 45 L CB 0.373 42.058 42.059 -0.624 0.000 1.141 45 L HN 0.219 nan 8.230 nan 0.000 0.494 46 S N 0.835 116.478 115.700 -0.094 0.000 2.537 46 S HA 0.197 4.666 4.470 -0.001 0.000 0.286 46 S C 0.786 175.551 174.600 0.275 0.000 1.299 46 S CA 0.265 58.527 58.200 0.103 0.000 1.067 46 S CB 0.794 64.063 63.200 0.116 0.000 0.864 46 S HN 0.842 nan 8.310 nan 0.000 0.494 47 A N 0.784 123.723 122.820 0.198 0.000 2.847 47 A HA -0.012 4.307 4.320 -0.001 0.000 0.263 47 A C 0.447 178.167 177.584 0.226 0.000 1.391 47 A CA 0.765 52.914 52.037 0.187 0.000 0.866 47 A CB -2.001 17.102 19.000 0.173 0.000 1.057 47 A HN 1.555 nan 8.150 nan 0.000 0.673 48 A N -1.630 121.336 122.820 0.244 0.000 2.380 48 A HA 0.969 5.288 4.320 -0.001 0.000 0.315 48 A C 1.545 179.225 177.584 0.159 0.000 1.101 48 A CA 0.970 53.138 52.037 0.218 0.000 0.771 48 A CB 0.646 19.820 19.000 0.289 0.000 1.287 48 A HN 2.556 nan 8.150 nan 0.000 0.436 49 G N 0.238 109.145 108.800 0.179 0.000 2.574 49 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.286 49 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.286 49 G C 0.708 175.698 174.900 0.149 0.000 1.212 49 G CA 1.009 46.255 45.100 0.244 0.000 0.979 49 G HN 2.128 nan 8.290 nan 0.000 0.557 50 I N -0.376 120.271 120.570 0.128 0.000 3.884 50 I HA 0.360 4.530 4.170 -0.001 0.000 0.330 50 I C 0.621 176.783 176.117 0.075 0.000 1.451 50 I CA -0.146 61.200 61.300 0.077 0.000 1.165 50 I CB -0.067 37.966 38.000 0.056 0.000 1.097 50 I HN 0.404 nan 8.210 nan 0.000 0.404 51 N N 4.297 123.053 118.700 0.093 0.000 2.447 51 N HA 0.048 4.788 4.740 -0.001 0.000 0.263 51 N C -1.267 174.283 175.510 0.067 0.000 1.226 51 N CA -0.815 52.283 53.050 0.081 0.000 0.906 51 N CB 1.125 39.670 38.487 0.097 0.000 1.060 51 N HN 0.172 nan 8.380 nan 0.000 0.468 52 P HA -0.024 nan 4.420 nan 0.000 0.233 52 P C 0.092 177.419 177.300 0.045 0.000 1.167 52 P CA 0.621 63.746 63.100 0.042 0.000 0.770 52 P CB 0.302 32.023 31.700 0.034 0.000 0.837 53 R N 1.100 121.633 120.500 0.056 0.000 2.641 53 R HA 0.243 4.583 4.340 -0.001 0.000 0.269 53 R C 0.810 177.142 176.300 0.053 0.000 1.074 53 R CA -0.098 56.036 56.100 0.057 0.000 1.133 53 R CB 0.451 30.794 30.300 0.072 0.000 1.029 53 R HN 0.194 nan 8.270 nan 0.000 0.488 54 R N 1.046 121.568 120.500 0.037 0.000 2.486 54 R HA 0.125 4.465 4.340 -0.001 0.000 0.286 54 R C 1.407 177.698 176.300 -0.014 0.000 0.999 54 R CA -0.656 55.450 56.100 0.010 0.000 0.993 54 R CB 0.862 31.162 30.300 0.000 0.000 1.084 54 R HN 0.343 nan 8.270 nan 0.000 0.487 55 L N 2.483 123.665 121.223 -0.069 0.000 2.079 55 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 55 L C 1.424 178.118 176.870 -0.293 0.000 1.081 55 L CA 2.106 56.852 54.840 -0.157 0.000 0.752 55 L CB -0.379 41.515 42.059 -0.276 0.000 0.896 55 L HN 0.750 nan 8.230 nan 0.000 0.433 56 D N -0.644 119.595 120.400 -0.267 0.000 2.378 56 D HA -0.213 4.426 4.640 -0.001 0.000 0.227 56 D C 1.367 177.652 176.300 -0.024 0.000 1.012 56 D CA 1.074 54.986 54.000 -0.146 0.000 0.905 56 D CB -0.551 40.245 40.800 -0.006 0.000 0.895 56 D HN 0.765 nan 8.370 nan 0.000 0.532 57 E N 0.327 120.497 120.200 -0.048 0.000 2.476 57 E HA 0.069 4.419 4.350 -0.001 0.000 0.196 57 E C -0.013 176.549 176.600 -0.065 0.000 1.029 57 E CA -0.374 56.032 56.400 0.010 0.000 0.896 57 E CB 0.239 29.985 29.700 0.078 0.000 1.012 57 E HN 0.167 nan 8.360 nan 0.000 0.475 58 I N 2.589 123.067 120.570 -0.154 0.000 2.359 58 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 58 I C 0.267 176.420 176.117 0.059 0.000 1.018 58 I CA -0.661 60.662 61.300 0.038 0.000 1.173 58 I CB 0.787 38.930 38.000 0.240 0.000 1.326 58 I HN 0.177 nan 8.210 nan 0.000 0.462 59 H N 3.005 122.309 119.070 0.391 0.000 2.827 59 H HA 0.145 4.700 4.556 -0.001 0.000 0.269 59 H C 0.644 176.182 175.328 0.350 0.000 1.031 59 H CA 0.240 56.522 56.048 0.390 0.000 1.202 59 H CB 1.393 31.286 29.762 0.219 0.000 1.511 59 H HN 0.549 nan 8.280 nan 0.000 0.517 60 T N -2.995 111.706 114.554 0.246 0.000 2.908 60 T HA 0.183 4.533 4.350 -0.001 0.000 0.290 60 T C 0.727 175.235 174.700 -0.320 0.000 1.034 60 T CA -0.806 61.341 62.100 0.077 0.000 1.010 60 T CB 1.753 70.678 68.868 0.095 0.000 1.068 60 T HN -0.082 nan 8.240 nan 0.000 0.481 61 F N 1.683 121.389 119.950 -0.407 0.000 2.161 61 F HA 0.037 4.564 4.527 -0.001 0.000 0.300 61 F C 2.547 178.258 175.800 -0.149 0.000 1.089 61 F CA 1.272 59.034 58.000 -0.396 0.000 1.282 61 F CB -0.222 38.739 39.000 -0.066 0.000 1.010 61 F HN 0.681 nan 8.300 nan 0.000 0.485 62 R N 0.117 120.534 120.500 -0.139 0.000 2.081 62 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 62 R C 1.947 178.138 176.300 -0.182 0.000 1.131 62 R CA 1.901 57.906 56.100 -0.159 0.000 0.960 62 R CB -0.452 29.842 30.300 -0.010 0.000 0.856 62 R HN 0.208 nan 8.270 nan 0.000 0.436 63 D N -0.762 119.567 120.400 -0.118 0.000 2.117 63 D HA -0.198 4.442 4.640 -0.001 0.000 0.197 63 D C 1.509 177.754 176.300 -0.091 0.000 0.987 63 D CA 1.028 54.990 54.000 -0.064 0.000 0.829 63 D CB -0.315 40.495 40.800 0.016 0.000 0.961 63 D HN 0.250 nan 8.370 nan 0.000 0.460 64 Y N 1.426 121.527 120.300 -0.332 0.000 2.181 64 Y HA -0.158 4.391 4.550 -0.001 0.000 0.288 64 Y C 2.094 177.823 175.900 -0.285 0.000 1.146 64 Y CA 1.428 59.355 58.100 -0.289 0.000 1.164 64 Y CB -0.200 37.973 38.460 -0.478 0.000 0.982 64 Y HN -0.159 nan 8.280 nan 0.000 0.515 65 S N -0.200 115.151 115.700 -0.581 0.000 2.593 65 S HA -0.045 4.425 4.470 -0.001 0.000 0.217 65 S C 1.593 175.984 174.600 -0.349 0.000 0.966 65 S CA 0.627 58.467 58.200 -0.600 0.000 0.914 65 S CB -0.159 62.636 63.200 -0.675 0.000 0.776 65 S HN 0.476 nan 8.310 nan 0.000 0.523 66 E N 2.586 122.637 120.200 -0.249 0.000 2.118 66 E HA -0.106 4.244 4.350 -0.001 0.000 0.195 66 E C -1.113 175.415 176.600 -0.120 0.000 0.992 66 E CA 1.580 57.897 56.400 -0.138 0.000 0.804 66 E CB -0.924 28.727 29.700 -0.083 0.000 0.741 66 E HN 0.333 nan 8.360 nan 0.000 0.458 67 P HA -0.088 nan 4.420 nan 0.000 0.223 67 P C 1.235 178.466 177.300 -0.116 0.000 1.151 67 P CA 0.724 63.763 63.100 -0.101 0.000 0.787 67 P CB 0.006 31.656 31.700 -0.084 0.000 0.788 68 L N -1.661 119.466 121.223 -0.159 0.000 2.131 68 L HA -0.027 4.312 4.340 -0.001 0.000 0.206 68 L C 1.978 178.769 176.870 -0.131 0.000 1.087 68 L CA 1.892 56.638 54.840 -0.156 0.000 0.767 68 L CB -1.055 40.891 42.059 -0.188 0.000 0.917 68 L HN -0.144 nan 8.230 nan 0.000 0.441 69 M N -0.635 118.909 119.600 -0.094 0.000 2.159 69 M HA -0.173 4.307 4.480 -0.001 0.000 0.263 69 M C 2.083 178.335 176.300 -0.079 0.000 1.063 69 M CA 1.458 56.747 55.300 -0.018 0.000 1.110 69 M CB -1.220 31.408 32.600 0.047 0.000 1.374 69 M HN 0.366 nan 8.290 nan 0.000 0.411 70 E N 0.032 120.186 120.200 -0.078 0.000 2.110 70 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 70 E C 2.194 178.723 176.600 -0.118 0.000 0.988 70 E CA 1.122 57.474 56.400 -0.080 0.000 0.804 70 E CB -0.140 29.529 29.700 -0.051 0.000 0.745 70 E HN 0.260 nan 8.360 nan 0.000 0.458 71 V N 1.297 121.134 119.914 -0.127 0.000 2.295 71 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 71 V C 2.295 178.254 176.094 -0.224 0.000 1.049 71 V CA 1.445 63.663 62.300 -0.137 0.000 1.024 71 V CB -0.364 31.383 31.823 -0.127 0.000 0.648 71 V HN 0.332 nan 8.190 nan 0.000 0.447 72 M N 0.061 119.463 119.600 -0.330 0.000 2.117 72 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 72 M C 2.319 178.160 176.300 -0.765 0.000 1.065 72 M CA 2.185 57.136 55.300 -0.580 0.000 1.114 72 M CB -1.567 30.576 32.600 -0.761 0.000 1.361 72 M HN 0.410 nan 8.290 nan 0.000 0.408 73 A N -0.199 122.244 122.820 -0.628 0.000 2.119 73 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 73 A C 2.153 179.615 177.584 -0.203 0.000 1.153 73 A CA 1.644 53.444 52.037 -0.395 0.000 0.692 73 A CB -0.644 18.279 19.000 -0.129 0.000 0.799 73 A HN 0.590 nan 8.150 nan 0.000 0.458 74 S N -0.841 114.752 115.700 -0.179 0.000 2.572 74 S HA 0.356 4.826 4.470 -0.001 0.000 0.228 74 S C 0.255 174.804 174.600 -0.084 0.000 0.963 74 S CA -0.481 57.658 58.200 -0.100 0.000 0.939 74 S CB -0.550 62.606 63.200 -0.072 0.000 0.804 74 S HN 0.336 nan 8.310 nan 0.000 0.480 75 I N 3.917 124.415 120.570 -0.120 0.000 2.416 75 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 75 I C -2.029 174.050 176.117 -0.063 0.000 1.051 75 I CA -2.332 58.921 61.300 -0.079 0.000 1.375 75 I CB 0.768 38.696 38.000 -0.119 0.000 1.407 75 I HN 0.121 nan 8.210 nan 0.000 0.516 76 P HA 0.177 nan 4.420 nan 0.000 0.272 76 P C -2.252 175.030 177.300 -0.030 0.000 1.240 76 P CA -1.501 61.579 63.100 -0.033 0.000 0.791 76 P CB -0.007 31.675 31.700 -0.030 0.000 0.978 77 P HA -0.192 nan 4.420 nan 0.000 0.217 77 P C 0.965 178.253 177.300 -0.020 0.000 1.151 77 P CA 1.553 64.642 63.100 -0.017 0.000 0.849 77 P CB -0.076 31.616 31.700 -0.013 0.000 0.787 78 D N -0.927 119.459 120.400 -0.022 0.000 2.309 78 D HA -0.060 4.580 4.640 -0.001 0.000 0.212 78 D C 0.564 176.847 176.300 -0.029 0.000 0.968 78 D CA 0.981 54.967 54.000 -0.024 0.000 0.882 78 D CB -0.054 40.732 40.800 -0.024 0.000 0.918 78 D HN 0.353 nan 8.370 nan 0.000 0.503 79 E N -0.251 119.930 120.200 -0.032 0.000 2.299 79 E HA 0.428 4.777 4.350 -0.001 0.000 0.265 79 E C -0.173 176.395 176.600 -0.053 0.000 0.911 79 E CA -0.796 55.581 56.400 -0.038 0.000 0.789 79 E CB 2.262 31.946 29.700 -0.027 0.000 1.246 79 E HN -0.153 nan 8.360 nan 0.000 0.427 80 K N 0.527 120.885 120.400 -0.070 0.000 2.443 80 K HA 0.578 4.898 4.320 -0.001 0.000 0.251 80 K C -0.786 175.725 176.600 -0.149 0.000 0.972 80 K CA -0.897 55.328 56.287 -0.104 0.000 0.833 80 K CB 2.226 34.664 32.500 -0.103 0.000 1.317 80 K HN 0.356 nan 8.250 nan 0.000 0.441 81 V N -2.017 117.769 119.914 -0.212 0.000 2.815 81 V HA 0.552 4.671 4.120 -0.001 0.000 0.314 81 V C -0.298 175.605 176.094 -0.318 0.000 1.064 81 V CA -0.996 61.108 62.300 -0.325 0.000 0.952 81 V CB 1.799 33.350 31.823 -0.453 0.000 1.020 81 V HN 0.430 nan 8.190 nan 0.000 0.439 82 V N 4.349 124.018 119.914 -0.407 0.000 2.406 82 V HA 0.389 4.509 4.120 -0.001 0.000 0.272 82 V C 0.141 176.103 176.094 -0.219 0.000 1.043 82 V CA -0.277 61.842 62.300 -0.302 0.000 0.915 82 V CB 0.907 32.511 31.823 -0.365 0.000 0.988 82 V HN 0.732 nan 8.190 nan 0.000 0.466 83 L N 5.885 126.979 121.223 -0.216 0.000 2.312 83 L HA 0.572 4.912 4.340 -0.001 0.000 0.281 83 L C -0.486 176.229 176.870 -0.259 0.000 1.070 83 L CA -0.457 54.233 54.840 -0.251 0.000 0.805 83 L CB 1.428 43.317 42.059 -0.283 0.000 1.174 83 L HN 0.477 nan 8.230 nan 0.000 0.434 84 L N 2.682 123.733 121.223 -0.287 0.000 2.381 84 L HA 0.872 5.211 4.340 -0.001 0.000 0.274 84 L C -0.372 176.347 176.870 -0.251 0.000 0.988 84 L CA 0.139 54.805 54.840 -0.291 0.000 0.824 84 L CB 1.858 43.729 42.059 -0.313 0.000 1.263 84 L HN 0.530 nan 8.230 nan 0.000 0.410 85 G N 2.963 111.649 108.800 -0.190 0.000 2.638 85 G HA2 0.520 4.479 3.960 -0.001 0.000 0.302 85 G HA3 0.520 4.479 3.960 -0.001 0.000 0.302 85 G C -1.841 173.124 174.900 0.108 0.000 1.365 85 G CA -0.457 44.635 45.100 -0.014 0.000 0.987 85 G HN 0.918 nan 8.290 nan 0.000 0.495 86 H N 0.597 119.729 119.070 0.102 0.000 2.573 86 H HA 0.784 5.339 4.556 -0.001 0.000 0.351 86 H C 0.532 175.870 175.328 0.016 0.000 1.163 86 H CA 0.059 56.131 56.048 0.040 0.000 1.205 86 H CB 1.485 31.270 29.762 0.038 0.000 1.605 86 H HN 1.122 nan 8.280 nan 0.000 0.525 87 S N 1.639 117.113 115.700 -0.377 0.000 3.790 87 S HA -0.328 4.141 4.470 -0.001 0.000 0.628 87 S C 0.977 175.460 174.600 -0.194 0.000 2.348 87 S CA 0.982 58.890 58.200 -0.486 0.000 3.927 87 S CB -1.700 61.046 63.200 -0.756 0.000 0.236 87 S HN 0.747 nan 8.310 nan 0.000 0.953 88 F N 2.927 122.765 119.950 -0.187 0.000 2.408 88 F HA 0.182 4.708 4.527 -0.001 0.000 0.300 88 F C 2.156 178.055 175.800 0.164 0.000 1.090 88 F CA 1.983 60.023 58.000 0.067 0.000 1.427 88 F CB -1.068 38.038 39.000 0.176 0.000 1.070 88 F HN 0.576 nan 8.300 nan 0.000 0.549 89 G N -0.100 108.724 108.800 0.041 0.000 2.499 89 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.221 89 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.221 89 G C 1.976 176.863 174.900 -0.022 0.000 1.109 89 G CA 0.703 45.797 45.100 -0.009 0.000 0.749 89 G HN 0.576 nan 8.290 nan 0.000 0.568 90 G N 0.560 109.381 108.800 0.034 0.000 2.432 90 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 90 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 90 G C 1.793 176.854 174.900 0.269 0.000 1.135 90 G CA 1.010 46.229 45.100 0.199 0.000 0.767 90 G HN 0.298 nan 8.290 nan 0.000 0.550 91 M N 1.263 120.943 119.600 0.133 0.000 2.159 91 M HA 0.003 4.483 4.480 -0.001 0.000 0.263 91 M C 2.715 179.275 176.300 0.434 0.000 1.063 91 M CA 0.980 56.397 55.300 0.195 0.000 1.110 91 M CB -1.266 31.223 32.600 -0.186 0.000 1.374 91 M HN 0.158 nan 8.290 nan 0.000 0.411 92 S N 0.928 116.821 115.700 0.322 0.000 2.368 92 S HA -0.077 4.393 4.470 -0.001 0.000 0.224 92 S C 1.945 176.577 174.600 0.054 0.000 1.029 92 S CA 0.868 59.153 58.200 0.142 0.000 0.988 92 S CB -0.267 62.873 63.200 -0.101 0.000 0.838 92 S HN 0.234 nan 8.310 nan 0.000 0.462 93 L N 1.714 122.941 121.223 0.007 0.000 1.990 93 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 93 L C 2.629 179.547 176.870 0.079 0.000 1.072 93 L CA 2.043 56.850 54.840 -0.054 0.000 0.755 93 L CB -1.537 40.365 42.059 -0.262 0.000 0.889 93 L HN 0.402 nan 8.230 nan 0.000 0.432 94 G N -1.073 107.891 108.800 0.273 0.000 2.469 94 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 94 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 94 G C 1.635 176.323 174.900 -0.352 0.000 1.150 94 G CA 1.019 46.273 45.100 0.258 0.000 0.763 94 G HN 0.339 nan 8.290 nan 0.000 0.561 95 L N 1.151 122.317 121.223 -0.095 0.000 2.093 95 L HA 0.263 4.603 4.340 -0.001 0.000 0.208 95 L C 3.002 179.814 176.870 -0.096 0.000 1.085 95 L CA 1.929 56.711 54.840 -0.097 0.000 0.755 95 L CB -0.613 41.581 42.059 0.225 0.000 0.904 95 L HN 0.223 nan 8.230 nan 0.000 0.435 96 A N -0.854 121.947 122.820 -0.032 0.000 1.930 96 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 96 A C 2.246 179.834 177.584 0.007 0.000 1.175 96 A CA 1.918 53.976 52.037 0.035 0.000 0.627 96 A CB -0.491 18.503 19.000 -0.009 0.000 0.815 96 A HN 0.502 nan 8.150 nan 0.000 0.443 97 M N -1.235 118.327 119.600 -0.064 0.000 2.175 97 M HA -0.122 4.357 4.480 -0.001 0.000 0.264 97 M C 2.105 178.347 176.300 -0.098 0.000 1.063 97 M CA 1.811 57.055 55.300 -0.093 0.000 1.119 97 M CB -0.162 32.354 32.600 -0.141 0.000 1.377 97 M HN 0.488 nan 8.290 nan 0.000 0.415 98 E N -0.108 119.990 120.200 -0.169 0.000 2.152 98 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 98 E C 1.586 178.103 176.600 -0.139 0.000 0.983 98 E CA 1.642 57.951 56.400 -0.151 0.000 0.818 98 E CB 0.036 29.545 29.700 -0.318 0.000 0.758 98 E HN 0.361 nan 8.360 nan 0.000 0.467 99 T N -1.224 113.208 114.554 -0.204 0.000 3.010 99 T HA 0.030 4.379 4.350 -0.001 0.000 0.252 99 T C -0.087 174.249 174.700 -0.606 0.000 1.047 99 T CA 0.668 62.520 62.100 -0.414 0.000 1.140 99 T CB -0.081 68.470 68.868 -0.527 0.000 0.885 99 T HN 0.117 nan 8.240 nan 0.000 0.464 100 Y N 1.202 121.463 120.300 -0.066 0.000 2.480 100 Y HA 0.316 4.866 4.550 -0.001 0.000 0.356 100 Y C -1.906 173.947 175.900 -0.079 0.000 0.922 100 Y CA -2.861 55.198 58.100 -0.068 0.000 1.146 100 Y CB 0.664 39.077 38.460 -0.077 0.000 1.185 100 Y HN 0.099 nan 8.280 nan 0.000 0.624 101 P HA -0.208 nan 4.420 nan 0.000 0.215 101 P C 0.608 177.897 177.300 -0.018 0.000 1.153 101 P CA 1.734 64.818 63.100 -0.026 0.000 0.853 101 P CB 0.437 32.114 31.700 -0.040 0.000 0.788 102 E N -0.303 119.898 120.200 0.001 0.000 2.418 102 E HA -0.089 4.260 4.350 -0.001 0.000 0.197 102 E C 1.389 177.981 176.600 -0.013 0.000 1.026 102 E CA 0.775 57.170 56.400 -0.008 0.000 0.862 102 E CB -0.813 28.887 29.700 -0.000 0.000 0.799 102 E HN 0.196 nan 8.360 nan 0.000 0.518 103 K N 0.389 120.789 120.400 0.002 0.000 2.444 103 K HA 0.262 4.581 4.320 -0.001 0.000 0.193 103 K C -0.013 176.536 176.600 -0.086 0.000 1.024 103 K CA 0.023 56.287 56.287 -0.039 0.000 1.077 103 K CB 0.253 32.725 32.500 -0.047 0.000 0.833 103 K HN 0.256 nan 8.250 nan 0.000 0.517 104 I N 0.912 121.432 120.570 -0.082 0.000 2.418 104 I HA 0.041 4.211 4.170 -0.001 0.000 0.287 104 I C 1.241 177.292 176.117 -0.110 0.000 1.008 104 I CA -0.324 60.906 61.300 -0.117 0.000 1.104 104 I CB 2.148 40.078 38.000 -0.116 0.000 1.264 104 I HN -0.101 nan 8.210 nan 0.000 0.438 105 S N 4.675 120.298 115.700 -0.128 0.000 2.377 105 S HA 0.095 4.565 4.470 -0.001 0.000 0.223 105 S C 0.526 175.068 174.600 -0.096 0.000 1.030 105 S CA 0.222 58.358 58.200 -0.108 0.000 0.970 105 S CB 0.441 63.569 63.200 -0.121 0.000 0.830 105 S HN 0.441 nan 8.310 nan 0.000 0.473 106 V N 0.257 120.104 119.914 -0.111 0.000 2.891 106 V HA 0.715 4.834 4.120 -0.001 0.000 0.304 106 V C -1.612 174.412 176.094 -0.117 0.000 1.171 106 V CA -0.549 61.698 62.300 -0.088 0.000 0.943 106 V CB 1.660 33.448 31.823 -0.058 0.000 1.037 106 V HN 0.613 nan 8.190 nan 0.000 0.427 107 A N 6.006 128.760 122.820 -0.109 0.000 2.253 107 A HA 0.757 5.077 4.320 -0.001 0.000 0.316 107 A C -0.644 176.817 177.584 -0.205 0.000 1.327 107 A CA -0.436 51.476 52.037 -0.210 0.000 0.917 107 A CB 0.976 19.846 19.000 -0.217 0.000 1.162 107 A HN 1.160 nan 8.150 nan 0.000 0.535 108 V N 3.273 123.021 119.914 -0.276 0.000 2.406 108 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 108 V C -0.656 175.208 176.094 -0.383 0.000 1.043 108 V CA -0.035 62.145 62.300 -0.200 0.000 0.915 108 V CB 0.041 31.784 31.823 -0.134 0.000 0.988 108 V HN 0.665 nan 8.190 nan 0.000 0.466 109 F N 4.998 124.825 119.950 -0.205 0.000 2.385 109 F HA 0.550 5.076 4.527 -0.001 0.000 0.360 109 F C 0.278 175.710 175.800 -0.613 0.000 1.122 109 F CA -0.364 57.438 58.000 -0.330 0.000 1.090 109 F CB 1.339 40.170 39.000 -0.282 0.000 1.150 109 F HN 0.393 nan 8.300 nan 0.000 0.472 110 M N 3.216 122.678 119.600 -0.230 0.000 2.101 110 M HA 0.281 4.760 4.480 -0.001 0.000 0.340 110 M C 0.112 176.380 176.300 -0.052 0.000 1.057 110 M CA -0.131 55.054 55.300 -0.192 0.000 0.984 110 M CB 0.738 33.330 32.600 -0.013 0.000 1.560 110 M HN 0.651 nan 8.290 nan 0.000 0.435 111 S N 2.692 118.413 115.700 0.034 0.000 3.378 111 S HA -0.136 4.334 4.470 -0.001 0.000 0.365 111 S C -0.339 174.332 174.600 0.118 0.000 0.951 111 S CA 0.726 59.150 58.200 0.373 0.000 1.274 111 S CB -1.807 61.623 63.200 0.383 0.000 0.915 111 S HN 0.899 nan 8.310 nan 0.000 0.513 112 A N 1.540 124.402 122.820 0.070 0.000 2.532 112 A HA 0.841 5.160 4.320 -0.001 0.000 0.290 112 A C -0.004 177.442 177.584 -0.229 0.000 1.143 112 A CA -0.954 50.982 52.037 -0.168 0.000 0.728 112 A CB 0.857 19.852 19.000 -0.009 0.000 1.317 112 A HN 0.356 nan 8.150 nan 0.000 0.414 113 M N 1.609 120.978 119.600 -0.385 0.000 2.227 113 M HA 0.227 4.706 4.480 -0.001 0.000 0.349 113 M C -0.395 175.663 176.300 -0.402 0.000 1.443 113 M CA 0.729 55.673 55.300 -0.593 0.000 1.110 113 M CB 0.166 32.602 32.600 -0.274 0.000 1.773 113 M HN 0.724 nan 8.290 nan 0.000 0.463 114 M N 6.322 125.462 119.600 -0.767 0.000 2.044 114 M HA 0.377 4.857 4.480 -0.001 0.000 0.333 114 M C -2.356 173.904 176.300 -0.066 0.000 1.004 114 M CA -1.668 53.308 55.300 -0.540 0.000 0.954 114 M CB 1.530 33.765 32.600 -0.608 0.000 1.468 114 M HN 0.271 nan 8.290 nan 0.000 0.414 115 P HA 0.130 nan 4.420 nan 0.000 0.271 115 P C -1.437 175.898 177.300 0.059 0.000 1.233 115 P CA -0.067 63.092 63.100 0.100 0.000 0.789 115 P CB 0.534 32.279 31.700 0.074 0.000 0.951 116 D N 0.706 121.144 120.400 0.063 0.000 2.593 116 D HA 0.206 4.845 4.640 -0.001 0.000 0.251 116 D C -1.932 174.375 176.300 0.011 0.000 1.140 116 D CA -2.469 51.587 54.000 0.093 0.000 0.855 116 D CB 1.320 42.243 40.800 0.205 0.000 1.267 116 D HN 0.065 nan 8.370 nan 0.000 0.532 117 P HA -0.028 nan 4.420 nan 0.000 0.234 117 P C 0.550 177.827 177.300 -0.037 0.000 1.167 117 P CA 0.431 63.533 63.100 0.005 0.000 0.763 117 P CB 0.497 32.271 31.700 0.123 0.000 0.835 118 N N -1.136 117.515 118.700 -0.082 0.000 2.412 118 N HA -0.004 4.735 4.740 -0.001 0.000 0.184 118 N C 0.455 175.692 175.510 -0.455 0.000 1.101 118 N CA 0.522 53.426 53.050 -0.243 0.000 0.881 118 N CB 0.060 38.361 38.487 -0.309 0.000 0.969 118 N HN 0.355 nan 8.380 nan 0.000 0.459 119 H N -0.875 118.100 119.070 -0.157 0.000 2.834 119 H HA 0.258 4.814 4.556 -0.000 0.000 0.369 119 H C 0.200 175.449 175.328 -0.133 0.000 1.174 119 H CA -0.674 55.248 56.048 -0.210 0.000 1.165 119 H CB 1.652 31.196 29.762 -0.363 0.000 1.820 119 H HN -0.017 nan 8.280 nan 0.000 0.558 120 S N 0.240 115.975 115.700 0.058 0.000 2.617 120 S HA 0.114 4.583 4.470 -0.001 0.000 0.259 120 S C 1.484 176.086 174.600 0.003 0.000 1.301 120 S CA -0.642 57.553 58.200 -0.008 0.000 0.984 120 S CB 0.418 63.624 63.200 0.010 0.000 0.954 120 S HN 0.531 nan 8.310 nan 0.000 0.572 121 L N 0.541 121.702 121.223 -0.104 0.000 2.478 121 L HA 0.004 4.343 4.340 -0.001 0.000 0.223 121 L C 2.606 179.551 176.870 0.124 0.000 1.140 121 L CA 1.047 55.828 54.840 -0.099 0.000 0.842 121 L CB -1.119 40.770 42.059 -0.283 0.000 0.953 121 L HN 0.990 nan 8.230 nan 0.000 0.452 122 T N -4.462 110.140 114.554 0.080 0.000 3.088 122 T HA -0.174 4.175 4.350 -0.001 0.000 0.259 122 T C 1.713 176.682 174.700 0.447 0.000 1.122 122 T CA 0.257 62.469 62.100 0.187 0.000 1.095 122 T CB -0.395 68.295 68.868 -0.297 0.000 0.930 122 T HN 0.319 nan 8.240 nan 0.000 0.508 123 Y N 3.573 123.996 120.300 0.205 0.000 2.181 123 Y HA 0.057 4.607 4.550 -0.000 0.000 0.288 123 Y C -0.993 175.015 175.900 0.179 0.000 1.146 123 Y CA 0.759 58.953 58.100 0.158 0.000 1.164 123 Y CB -1.123 37.366 38.460 0.049 0.000 0.982 123 Y HN 0.220 nan 8.280 nan 0.000 0.515 124 P HA -0.191 nan 4.420 nan 0.000 0.216 124 P C 1.141 178.447 177.300 0.010 0.000 1.150 124 P CA 1.993 65.174 63.100 0.136 0.000 0.843 124 P CB -0.273 31.454 31.700 0.045 0.000 0.787 125 F N -0.242 119.898 119.950 0.316 0.000 2.187 125 F HA -0.032 4.494 4.527 -0.001 0.000 0.295 125 F C 2.318 178.268 175.800 0.250 0.000 1.091 125 F CA 1.050 59.241 58.000 0.320 0.000 1.308 125 F CB -1.199 38.033 39.000 0.387 0.000 1.030 125 F HN -0.070 nan 8.300 nan 0.000 0.487 126 E N 0.496 120.915 120.200 0.364 0.000 2.085 126 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 126 E C 2.120 178.701 176.600 -0.032 0.000 0.994 126 E CA 1.074 57.569 56.400 0.157 0.000 0.801 126 E CB -0.137 29.660 29.700 0.162 0.000 0.743 126 E HN 0.206 nan 8.360 nan 0.000 0.453 127 K N 0.273 120.543 120.400 -0.217 0.000 2.097 127 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 127 K C 2.031 178.566 176.600 -0.108 0.000 1.049 127 K CA 0.947 56.964 56.287 -0.450 0.000 0.933 127 K CB -0.489 31.400 32.500 -1.018 0.000 0.717 127 K HN 0.222 nan 8.250 nan 0.000 0.442 128 Y N 2.523 122.881 120.300 0.097 0.000 2.128 128 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 128 Y C 1.853 177.799 175.900 0.078 0.000 1.154 128 Y CA 1.777 60.036 58.100 0.266 0.000 1.149 128 Y CB -0.449 38.145 38.460 0.223 0.000 0.976 128 Y HN 0.232 nan 8.280 nan 0.000 0.505 129 N N -0.428 118.357 118.700 0.142 0.000 2.120 129 N HA -0.228 4.512 4.740 -0.001 0.000 0.188 129 N C 1.877 177.337 175.510 -0.084 0.000 1.024 129 N CA 1.101 54.154 53.050 0.005 0.000 0.852 129 N CB -0.263 38.230 38.487 0.010 0.000 1.003 129 N HN 0.487 nan 8.380 nan 0.000 0.424 130 E N 1.090 121.237 120.200 -0.088 0.000 2.204 130 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 130 E C 1.088 177.601 176.600 -0.144 0.000 0.989 130 E CA 1.080 57.402 56.400 -0.129 0.000 0.824 130 E CB 0.257 29.850 29.700 -0.179 0.000 0.756 130 E HN 0.193 nan 8.360 nan 0.000 0.477 131 K N -1.060 119.261 120.400 -0.132 0.000 2.354 131 K HA 0.183 4.502 4.320 -0.001 0.000 0.194 131 K C -0.372 176.132 176.600 -0.160 0.000 1.038 131 K CA -0.101 56.123 56.287 -0.105 0.000 1.052 131 K CB 0.878 33.401 32.500 0.038 0.000 0.861 131 K HN 0.000 nan 8.250 nan 0.000 0.535 132 C N 2.134 121.273 119.300 -0.269 0.000 2.456 132 C HA 0.483 4.943 4.460 -0.001 0.000 0.325 132 C C -2.342 172.529 174.990 -0.198 0.000 1.217 132 C CA -2.006 56.819 59.018 -0.321 0.000 1.687 132 C CB 1.400 28.743 27.740 -0.662 0.000 2.270 132 C HN 0.260 nan 8.230 nan 0.000 0.499 133 P HA 0.137 nan 4.420 nan 0.000 0.269 133 P C 0.077 177.334 177.300 -0.072 0.000 1.215 133 P CA 0.216 63.267 63.100 -0.082 0.000 0.780 133 P CB 0.597 32.266 31.700 -0.051 0.000 0.898 134 A N 1.693 124.476 122.820 -0.062 0.000 2.167 134 A HA -0.093 4.226 4.320 -0.001 0.000 0.214 134 A C 1.096 178.656 177.584 -0.040 0.000 1.151 134 A CA 1.106 53.102 52.037 -0.068 0.000 0.735 134 A CB -0.850 18.103 19.000 -0.078 0.000 0.802 134 A HN 0.615 nan 8.150 nan 0.000 0.467 135 D N -0.564 119.828 120.400 -0.013 0.000 2.427 135 D HA 0.016 4.655 4.640 -0.001 0.000 0.224 135 D C 1.277 177.607 176.300 0.051 0.000 1.157 135 D CA 0.202 54.215 54.000 0.021 0.000 0.828 135 D CB -0.862 39.951 40.800 0.022 0.000 0.974 135 D HN 0.607 nan 8.370 nan 0.000 0.498 136 M N -2.099 117.530 119.600 0.048 0.000 2.374 136 M HA 0.089 4.569 4.480 -0.001 0.000 0.264 136 M C 1.387 177.792 176.300 0.175 0.000 1.067 136 M CA 1.171 56.533 55.300 0.104 0.000 1.103 136 M CB -0.391 32.257 32.600 0.081 0.000 1.402 136 M HN -0.132 nan 8.290 nan 0.000 0.444 137 M N 0.962 120.592 119.600 0.050 0.000 2.530 137 M HA 0.271 4.751 4.480 -0.001 0.000 0.231 137 M C 0.278 176.534 176.300 -0.073 0.000 1.180 137 M CA -0.091 55.072 55.300 -0.229 0.000 0.985 137 M CB -0.202 32.167 32.600 -0.384 0.000 1.623 137 M HN 0.417 nan 8.290 nan 0.000 0.475 138 L N 0.092 121.386 121.223 0.118 0.000 5.704 138 L HA -0.404 3.936 4.340 -0.001 0.000 0.053 138 L C 1.053 177.964 176.870 0.068 0.000 2.571 138 L CA 1.857 56.780 54.840 0.139 0.000 1.641 138 L CB -1.117 41.090 42.059 0.246 0.000 2.792 138 L HN 0.478 nan 8.230 nan 0.000 0.961 139 D N 0.258 120.702 120.400 0.074 0.000 2.319 139 D HA 0.089 4.728 4.640 -0.001 0.000 0.230 139 D C 0.499 176.757 176.300 -0.069 0.000 1.094 139 D CA 0.387 54.395 54.000 0.014 0.000 0.856 139 D CB -0.105 40.715 40.800 0.033 0.000 0.915 139 D HN 0.318 nan 8.370 nan 0.000 0.517 140 S N 0.178 115.785 115.700 -0.155 0.000 2.569 140 S HA 0.155 4.624 4.470 -0.001 0.000 0.274 140 S C 0.275 174.575 174.600 -0.501 0.000 1.353 140 S CA -0.206 57.767 58.200 -0.379 0.000 1.023 140 S CB 0.888 63.738 63.200 -0.584 0.000 0.876 140 S HN 0.266 nan 8.310 nan 0.000 0.540 141 Q N -0.098 119.290 119.800 -0.687 0.000 2.421 141 Q HA 0.634 4.973 4.340 -0.001 0.000 0.280 141 Q C -1.704 173.812 176.000 -0.806 0.000 1.085 141 Q CA -0.523 54.944 55.803 -0.561 0.000 0.807 141 Q CB 1.853 30.446 28.738 -0.241 0.000 1.405 141 Q HN 0.561 nan 8.270 nan 0.000 0.419 142 F N 0.326 120.243 119.950 -0.054 0.000 2.578 142 F HA 0.620 5.147 4.527 -0.001 0.000 0.311 142 F C -0.228 175.554 175.800 -0.031 0.000 1.094 142 F CA -0.574 57.393 58.000 -0.055 0.000 0.923 142 F CB 2.395 41.352 39.000 -0.071 0.000 1.230 142 F HN 0.526 nan 8.300 nan 0.000 0.450 143 S N -0.800 114.988 115.700 0.147 0.000 2.550 143 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 143 S C -0.733 173.951 174.600 0.140 0.000 1.145 143 S CA -0.976 57.293 58.200 0.115 0.000 0.852 143 S CB 1.366 64.608 63.200 0.071 0.000 1.119 143 S HN 0.728 nan 8.310 nan 0.000 0.465 144 T N 0.224 114.839 114.554 0.102 0.000 2.898 144 T HA 0.590 4.940 4.350 -0.001 0.000 0.301 144 T C -0.304 174.506 174.700 0.184 0.000 1.049 144 T CA -0.229 61.924 62.100 0.088 0.000 1.095 144 T CB -0.017 68.863 68.868 0.020 0.000 0.976 144 T HN 1.296 nan 8.240 nan 0.000 0.539 145 Y N -1.010 119.310 120.300 0.033 0.000 2.689 145 Y HA 0.725 5.274 4.550 -0.001 0.000 0.333 145 Y C 0.541 176.509 175.900 0.114 0.000 1.190 145 Y CA -0.604 57.533 58.100 0.062 0.000 1.063 145 Y CB 0.722 39.213 38.460 0.052 0.000 1.294 145 Y HN 1.235 nan 8.280 nan 0.000 0.466 146 G N 1.764 110.735 108.800 0.284 0.000 2.498 146 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.245 146 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.245 146 G C -1.098 173.807 174.900 0.008 0.000 1.204 146 G CA -0.172 45.046 45.100 0.196 0.000 0.933 146 G HN 1.513 nan 8.290 nan 0.000 0.574 147 N N 1.996 120.631 118.700 -0.109 0.000 2.455 147 N HA 0.482 5.222 4.740 -0.001 0.000 0.280 147 N C -1.864 173.611 175.510 -0.058 0.000 1.055 147 N CA -1.435 51.566 53.050 -0.082 0.000 0.961 147 N CB 1.859 40.276 38.487 -0.117 0.000 1.121 147 N HN 0.199 nan 8.380 nan 0.000 0.476 148 P HA -0.064 nan 4.420 nan 0.000 0.222 148 P C 0.413 177.697 177.300 -0.026 0.000 1.147 148 P CA 1.179 64.265 63.100 -0.022 0.000 0.790 148 P CB 0.346 32.041 31.700 -0.009 0.000 0.780 149 E N -0.968 119.214 120.200 -0.030 0.000 2.274 149 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 149 E C 0.533 177.116 176.600 -0.028 0.000 0.996 149 E CA 0.746 57.131 56.400 -0.025 0.000 0.840 149 E CB -0.516 29.171 29.700 -0.022 0.000 0.772 149 E HN 0.267 nan 8.360 nan 0.000 0.491 150 N N 0.402 119.077 118.700 -0.043 0.000 2.710 150 N HA 0.152 4.892 4.740 -0.001 0.000 0.244 150 N C -2.851 172.618 175.510 -0.069 0.000 1.321 150 N CA -1.421 51.605 53.050 -0.041 0.000 0.758 150 N CB 1.068 39.537 38.487 -0.029 0.000 1.284 150 N HN -0.148 nan 8.380 nan 0.000 0.530 151 P HA 0.239 nan 4.420 nan 0.000 0.275 151 P C 0.345 177.527 177.300 -0.197 0.000 1.228 151 P CA -0.015 63.010 63.100 -0.125 0.000 0.786 151 P CB 1.072 32.721 31.700 -0.084 0.000 0.927 152 G N 1.206 109.751 108.800 -0.425 0.000 2.547 152 G HA2 0.549 4.509 3.960 -0.001 0.000 0.291 152 G HA3 0.549 4.509 3.960 -0.001 0.000 0.291 152 G C -1.018 173.638 174.900 -0.407 0.000 1.211 152 G CA -0.481 44.261 45.100 -0.596 0.000 0.950 152 G HN 0.506 nan 8.290 nan 0.000 0.504 153 M N 1.222 120.708 119.600 -0.190 0.000 2.151 153 M HA 0.457 4.937 4.480 -0.001 0.000 0.290 153 M C 0.012 176.403 176.300 0.151 0.000 0.965 153 M CA -0.730 54.578 55.300 0.015 0.000 0.930 153 M CB 1.811 34.376 32.600 -0.060 0.000 1.560 153 M HN 0.638 nan 8.290 nan 0.000 0.438 154 S N 5.712 121.564 115.700 0.255 0.000 2.651 154 S HA 0.955 5.425 4.470 -0.001 0.000 0.291 154 S C -0.408 174.231 174.600 0.065 0.000 1.141 154 S CA -0.902 57.350 58.200 0.087 0.000 1.027 154 S CB 1.212 64.378 63.200 -0.057 0.000 1.043 154 S HN 0.891 nan 8.310 nan 0.000 0.530 155 M N 1.851 121.431 119.600 -0.034 0.000 2.518 155 M HA 0.693 5.172 4.480 -0.001 0.000 0.300 155 M C -1.049 175.136 176.300 -0.191 0.000 1.175 155 M CA -1.018 54.193 55.300 -0.149 0.000 0.890 155 M CB 1.879 34.450 32.600 -0.048 0.000 1.710 155 M HN 0.774 nan 8.290 nan 0.000 0.453 156 I N 1.017 121.415 120.570 -0.286 0.000 2.509 156 I HA 0.549 4.719 4.170 -0.001 0.000 0.293 156 I C -1.284 174.709 176.117 -0.207 0.000 1.020 156 I CA -1.112 60.081 61.300 -0.178 0.000 1.088 156 I CB 1.871 39.789 38.000 -0.136 0.000 1.267 156 I HN 0.811 nan 8.210 nan 0.000 0.430 157 L N 5.579 126.763 121.223 -0.066 0.000 2.410 157 L HA 0.406 4.745 4.340 -0.001 0.000 0.273 157 L C 1.058 177.953 176.870 0.043 0.000 1.152 157 L CA -0.145 54.710 54.840 0.026 0.000 0.855 157 L CB 0.551 42.747 42.059 0.230 0.000 1.129 157 L HN 0.866 nan 8.230 nan 0.000 0.463 158 G N 2.858 111.693 108.800 0.057 0.000 2.476 158 G HA2 0.314 4.273 3.960 -0.001 0.000 0.269 158 G HA3 0.314 4.273 3.960 -0.001 0.000 0.269 158 G C -1.597 173.385 174.900 0.137 0.000 1.195 158 G CA -0.975 44.165 45.100 0.066 0.000 0.843 158 G HN 0.492 nan 8.290 nan 0.000 0.545 159 P HA -0.119 nan 4.420 nan 0.000 0.219 159 P C 1.392 178.735 177.300 0.073 0.000 1.150 159 P CA 0.954 64.085 63.100 0.052 0.000 0.814 159 P CB 0.390 32.095 31.700 0.009 0.000 0.787 160 Q N -1.120 118.734 119.800 0.090 0.000 2.079 160 Q HA -0.133 4.207 4.340 -0.001 0.000 0.200 160 Q C 2.158 178.242 176.000 0.140 0.000 0.974 160 Q CA 1.094 56.954 55.803 0.096 0.000 0.840 160 Q CB -0.847 27.944 28.738 0.088 0.000 0.898 160 Q HN 0.225 nan 8.270 nan 0.000 0.430 161 F N 1.394 121.380 119.950 0.059 0.000 2.091 161 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 161 F C 2.212 178.092 175.800 0.134 0.000 1.103 161 F CA 1.593 59.644 58.000 0.086 0.000 1.228 161 F CB -0.240 38.806 39.000 0.076 0.000 0.984 161 F HN -0.003 nan 8.300 nan 0.000 0.477 162 M N 0.064 119.748 119.600 0.140 0.000 2.086 162 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 162 M C 2.499 178.897 176.300 0.163 0.000 1.067 162 M CA 1.856 57.257 55.300 0.169 0.000 1.116 162 M CB -0.942 31.793 32.600 0.224 0.000 1.348 162 M HN 0.306 nan 8.290 nan 0.000 0.407 163 A N 0.427 123.295 122.820 0.080 0.000 1.877 163 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 163 A C 2.057 179.672 177.584 0.052 0.000 1.186 163 A CA 1.535 53.612 52.037 0.066 0.000 0.620 163 A CB -0.792 18.227 19.000 0.032 0.000 0.822 163 A HN 0.495 nan 8.150 nan 0.000 0.443 164 L N -2.307 118.921 121.223 0.008 0.000 2.416 164 L HA 0.108 4.447 4.340 -0.001 0.000 0.216 164 L C 1.983 178.814 176.870 -0.066 0.000 1.098 164 L CA 0.767 55.602 54.840 -0.008 0.000 0.840 164 L CB -0.046 42.020 42.059 0.013 0.000 0.981 164 L HN 0.259 nan 8.230 nan 0.000 0.462 165 K N -1.200 119.081 120.400 -0.200 0.000 2.450 165 K HA 0.288 4.608 4.320 -0.001 0.000 0.206 165 K C 1.447 177.836 176.600 -0.352 0.000 1.148 165 K CA 0.117 56.219 56.287 -0.307 0.000 1.014 165 K CB 1.067 33.283 32.500 -0.474 0.000 0.966 165 K HN 0.180 nan 8.250 nan 0.000 0.566 166 M N -1.005 118.411 119.600 -0.306 0.000 2.879 166 M HA 0.209 4.689 4.480 -0.001 0.000 0.241 166 M C 0.376 176.489 176.300 -0.312 0.000 1.523 166 M CA 0.785 55.917 55.300 -0.280 0.000 1.195 166 M CB 0.568 33.018 32.600 -0.251 0.000 1.277 166 M HN -0.069 nan 8.290 nan 0.000 0.557 167 F N 1.578 121.491 119.950 -0.063 0.000 2.684 167 F HA 0.123 4.649 4.527 -0.001 0.000 0.298 167 F C 2.123 177.913 175.800 -0.016 0.000 1.120 167 F CA -0.369 57.620 58.000 -0.019 0.000 1.332 167 F CB 0.104 39.107 39.000 0.006 0.000 0.986 167 F HN 0.186 nan 8.300 nan 0.000 0.524 168 Q N 0.088 119.938 119.800 0.084 0.000 2.364 168 Q HA -0.132 4.208 4.340 -0.001 0.000 0.207 168 Q C 0.360 176.394 176.000 0.056 0.000 0.970 168 Q CA 1.571 57.412 55.803 0.063 0.000 0.888 168 Q CB -0.317 28.438 28.738 0.028 0.000 0.951 168 Q HN 0.280 nan 8.270 nan 0.000 0.469 169 N N -0.224 118.504 118.700 0.047 0.000 2.236 169 N HA 0.142 4.881 4.740 -0.001 0.000 0.196 169 N C -0.453 175.090 175.510 0.056 0.000 1.114 169 N CA -0.029 53.045 53.050 0.041 0.000 0.859 169 N CB 0.312 38.813 38.487 0.023 0.000 0.982 169 N HN 0.184 nan 8.380 nan 0.000 0.493 170 C N 0.792 120.152 119.300 0.100 0.000 2.335 170 C HA 0.505 4.964 4.460 -0.001 0.000 0.363 170 C C 1.239 176.299 174.990 0.116 0.000 1.198 170 C CA -1.101 57.996 59.018 0.131 0.000 2.279 170 C CB 0.953 28.851 27.740 0.263 0.000 2.334 170 C HN 0.414 nan 8.230 nan 0.000 0.559 171 S N 0.865 116.626 115.700 0.102 0.000 2.576 171 S HA 0.112 4.581 4.470 -0.001 0.000 0.272 171 S C 1.116 175.757 174.600 0.067 0.000 1.352 171 S CA 0.027 58.272 58.200 0.076 0.000 1.021 171 S CB 0.389 63.632 63.200 0.072 0.000 0.887 171 S HN 1.208 nan 8.310 nan 0.000 0.542 172 V N -1.055 118.880 119.914 0.036 0.000 2.594 172 V HA -0.107 4.013 4.120 -0.001 0.000 0.253 172 V C 2.052 178.138 176.094 -0.012 0.000 1.069 172 V CA 1.896 64.200 62.300 0.006 0.000 1.082 172 V CB -1.450 30.372 31.823 -0.002 0.000 0.680 172 V HN 0.823 nan 8.190 nan 0.000 0.469 173 E N 0.980 121.187 120.200 0.012 0.000 2.077 173 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 173 E C 2.009 178.616 176.600 0.012 0.000 0.989 173 E CA 1.711 58.117 56.400 0.009 0.000 0.800 173 E CB -0.382 29.343 29.700 0.040 0.000 0.746 173 E HN 0.657 nan 8.360 nan 0.000 0.452 174 D N -0.158 120.286 120.400 0.073 0.000 2.144 174 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 174 D C 1.963 178.205 176.300 -0.097 0.000 0.978 174 D CA 0.549 54.629 54.000 0.133 0.000 0.833 174 D CB -0.175 40.798 40.800 0.289 0.000 0.961 174 D HN 0.099 nan 8.370 nan 0.000 0.470 175 L N 1.318 122.414 121.223 -0.211 0.000 2.046 175 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 175 L C 2.068 178.714 176.870 -0.374 0.000 1.077 175 L CA 1.783 56.305 54.840 -0.531 0.000 0.747 175 L CB -0.502 41.389 42.059 -0.280 0.000 0.896 175 L HN -0.213 nan 8.230 nan 0.000 0.432 176 E N -0.255 119.822 120.200 -0.206 0.000 2.058 176 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 176 E C 2.094 178.569 176.600 -0.208 0.000 0.997 176 E CA 1.726 58.024 56.400 -0.171 0.000 0.801 176 E CB -0.692 28.939 29.700 -0.114 0.000 0.746 176 E HN 0.432 nan 8.360 nan 0.000 0.450 177 L N 0.376 121.475 121.223 -0.206 0.000 1.990 177 L HA -0.201 4.139 4.340 -0.001 0.000 0.213 177 L C 2.224 178.838 176.870 -0.427 0.000 1.072 177 L CA 2.511 57.176 54.840 -0.291 0.000 0.755 177 L CB -1.180 40.766 42.059 -0.189 0.000 0.889 177 L HN 0.199 nan 8.230 nan 0.000 0.432 178 A N -0.811 121.824 122.820 -0.307 0.000 1.883 178 A HA -0.270 4.050 4.320 -0.001 0.000 0.217 178 A C 2.289 179.761 177.584 -0.187 0.000 1.186 178 A CA 2.152 54.082 52.037 -0.179 0.000 0.624 178 A CB -0.592 18.215 19.000 -0.321 0.000 0.822 178 A HN 0.541 nan 8.150 nan 0.000 0.444 179 K N -1.165 119.104 120.400 -0.219 0.000 2.209 179 K HA -0.038 4.281 4.320 -0.001 0.000 0.204 179 K C 1.838 178.345 176.600 -0.155 0.000 1.048 179 K CA 1.521 57.720 56.287 -0.147 0.000 0.940 179 K CB -0.232 32.188 32.500 -0.134 0.000 0.729 179 K HN 0.522 nan 8.250 nan 0.000 0.451 180 M N -0.053 119.414 119.600 -0.222 0.000 2.447 180 M HA -0.005 4.474 4.480 -0.001 0.000 0.264 180 M C 1.533 177.674 176.300 -0.265 0.000 1.095 180 M CA 1.030 56.196 55.300 -0.223 0.000 1.125 180 M CB 0.389 32.842 32.600 -0.244 0.000 1.389 180 M HN 0.073 nan 8.290 nan 0.000 0.459 181 L N -2.033 118.973 121.223 -0.362 0.000 2.717 181 L HA 0.166 4.506 4.340 -0.001 0.000 0.239 181 L C 1.159 177.965 176.870 -0.107 0.000 1.086 181 L CA -0.123 54.457 54.840 -0.433 0.000 0.897 181 L CB 0.339 41.680 42.059 -1.196 0.000 1.214 181 L HN 0.015 nan 8.230 nan 0.000 0.508 182 T N 1.302 115.867 114.554 0.017 0.000 2.930 182 T HA 0.227 4.577 4.350 -0.001 0.000 0.306 182 T C 0.186 174.939 174.700 0.089 0.000 1.045 182 T CA 0.236 62.441 62.100 0.175 0.000 1.134 182 T CB 0.474 69.456 68.868 0.189 0.000 0.961 182 T HN 0.157 nan 8.240 nan 0.000 0.545 183 R N 3.678 124.246 120.500 0.113 0.000 2.888 183 R HA 0.510 4.850 4.340 -0.001 0.000 0.266 183 R C -2.546 173.779 176.300 0.041 0.000 1.020 183 R CA -2.219 53.917 56.100 0.061 0.000 0.963 183 R CB 1.337 31.683 30.300 0.076 0.000 1.197 183 R HN 0.436 nan 8.270 nan 0.000 0.481 184 P HA 0.094 nan 4.420 nan 0.000 0.268 184 P C -0.563 176.717 177.300 -0.033 0.000 1.208 184 P CA 0.004 63.075 63.100 -0.049 0.000 0.777 184 P CB 0.667 32.307 31.700 -0.100 0.000 0.875 185 G N -0.492 108.270 108.800 -0.064 0.000 2.788 185 G HA2 0.606 4.565 3.960 -0.001 0.000 0.293 185 G HA3 0.606 4.565 3.960 -0.001 0.000 0.293 185 G C -1.569 173.212 174.900 -0.199 0.000 1.392 185 G CA -0.497 44.563 45.100 -0.067 0.000 0.810 185 G HN 0.533 nan 8.290 nan 0.000 0.508 186 S N -1.445 114.040 115.700 -0.357 0.000 2.533 186 S HA 0.414 4.883 4.470 -0.001 0.000 0.271 186 S C 0.298 174.467 174.600 -0.718 0.000 1.143 186 S CA -0.676 57.162 58.200 -0.604 0.000 0.891 186 S CB 1.370 63.977 63.200 -0.989 0.000 1.105 186 S HN 0.496 nan 8.310 nan 0.000 0.468 187 L N 3.464 124.281 121.223 -0.676 0.000 2.591 187 L HA 0.330 4.670 4.340 -0.001 0.000 0.228 187 L C -0.022 176.664 176.870 -0.307 0.000 1.133 187 L CA 0.165 54.478 54.840 -0.879 0.000 0.880 187 L CB -0.611 40.975 42.059 -0.788 0.000 1.033 187 L HN 0.883 nan 8.230 nan 0.000 0.450 188 F N -2.255 117.627 119.950 -0.113 0.000 3.100 188 F HA -0.327 4.199 4.527 -0.001 0.000 0.283 188 F C 1.490 177.264 175.800 -0.045 0.000 0.900 188 F CA 0.372 58.387 58.000 0.024 0.000 1.010 188 F CB -2.558 36.575 39.000 0.223 0.000 1.029 188 F HN 0.055 nan 8.300 nan 0.000 0.637 189 F N 2.249 122.098 119.950 -0.169 0.000 2.091 189 F HA -0.307 4.219 4.527 -0.001 0.000 0.299 189 F C 2.625 178.380 175.800 -0.075 0.000 1.103 189 F CA 2.453 60.329 58.000 -0.208 0.000 1.228 189 F CB -0.155 38.705 39.000 -0.232 0.000 0.984 189 F HN 0.257 nan 8.300 nan 0.000 0.477 190 Q N -0.033 119.841 119.800 0.124 0.000 2.230 190 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 190 Q C 1.568 177.574 176.000 0.011 0.000 0.963 190 Q CA 1.785 57.617 55.803 0.048 0.000 0.866 190 Q CB -1.254 27.534 28.738 0.083 0.000 0.931 190 Q HN 0.531 nan 8.270 nan 0.000 0.452 191 D N 1.102 121.552 120.400 0.084 0.000 2.084 191 D HA -0.089 4.550 4.640 -0.001 0.000 0.194 191 D C 2.155 178.463 176.300 0.014 0.000 0.990 191 D CA 1.232 55.293 54.000 0.103 0.000 0.826 191 D CB -0.135 40.810 40.800 0.241 0.000 0.971 191 D HN 0.238 nan 8.370 nan 0.000 0.453 192 L N 0.171 121.365 121.223 -0.049 0.000 2.127 192 L HA -0.167 4.172 4.340 -0.001 0.000 0.211 192 L C 2.537 179.273 176.870 -0.223 0.000 1.089 192 L CA 1.079 55.823 54.840 -0.160 0.000 0.757 192 L CB -0.593 41.315 42.059 -0.252 0.000 0.899 192 L HN 0.101 nan 8.230 nan 0.000 0.434 193 A N -0.066 122.564 122.820 -0.316 0.000 2.076 193 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 193 A C 2.203 179.711 177.584 -0.126 0.000 1.160 193 A CA 1.613 53.487 52.037 -0.272 0.000 0.653 193 A CB -0.233 18.593 19.000 -0.290 0.000 0.801 193 A HN 0.428 nan 8.150 nan 0.000 0.455 194 K N -0.934 119.415 120.400 -0.084 0.000 2.360 194 K HA 0.371 4.691 4.320 -0.001 0.000 0.196 194 K C 0.683 177.264 176.600 -0.031 0.000 1.049 194 K CA 0.320 56.583 56.287 -0.040 0.000 1.049 194 K CB 0.313 32.806 32.500 -0.012 0.000 0.881 194 K HN 0.379 nan 8.250 nan 0.000 0.542 195 A N 2.277 125.072 122.820 -0.043 0.000 2.483 195 A HA 0.047 4.366 4.320 -0.001 0.000 0.238 195 A C 0.005 177.554 177.584 -0.058 0.000 1.070 195 A CA 0.092 52.109 52.037 -0.032 0.000 0.770 195 A CB 0.183 19.161 19.000 -0.036 0.000 1.008 195 A HN 0.098 nan 8.150 nan 0.000 0.497 196 K N 1.283 121.667 120.400 -0.027 0.000 2.382 196 K HA 0.076 4.396 4.320 -0.001 0.000 0.275 196 K C 0.374 176.912 176.600 -0.104 0.000 1.009 196 K CA 0.116 56.384 56.287 -0.031 0.000 0.970 196 K CB 0.575 33.087 32.500 0.021 0.000 0.934 196 K HN 0.813 nan 8.250 nan 0.000 0.479 197 K N 1.576 121.900 120.400 -0.125 0.000 2.107 197 K HA 0.201 4.520 4.320 -0.001 0.000 0.251 197 K C -0.163 176.387 176.600 -0.084 0.000 1.012 197 K CA -0.635 55.500 56.287 -0.253 0.000 0.920 197 K CB 0.295 32.682 32.500 -0.188 0.000 1.033 197 K HN 0.049 nan 8.250 nan 0.000 0.478 198 F N 0.916 120.826 119.950 -0.067 0.000 2.480 198 F HA 0.086 4.612 4.527 -0.001 0.000 0.319 198 F C 1.224 177.007 175.800 -0.028 0.000 1.230 198 F CA -0.712 57.248 58.000 -0.066 0.000 1.285 198 F CB 0.340 39.192 39.000 -0.247 0.000 1.208 198 F HN 0.723 nan 8.300 nan 0.000 0.579 199 S N -1.821 114.033 115.700 0.258 0.000 2.566 199 S HA 0.409 4.879 4.470 -0.001 0.000 0.298 199 S C 0.612 175.320 174.600 0.179 0.000 1.083 199 S CA -0.025 58.268 58.200 0.156 0.000 0.978 199 S CB 1.468 64.735 63.200 0.112 0.000 1.073 199 S HN 0.721 nan 8.310 nan 0.000 0.491 200 T N -0.460 114.166 114.554 0.121 0.000 2.867 200 T HA -0.072 4.278 4.350 -0.001 0.000 0.268 200 T C 1.198 175.952 174.700 0.090 0.000 1.057 200 T CA 1.438 63.608 62.100 0.117 0.000 1.136 200 T CB -0.736 68.173 68.868 0.068 0.000 0.874 200 T HN 0.681 nan 8.240 nan 0.000 0.466 201 E N 1.078 121.318 120.200 0.067 0.000 2.058 201 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 201 E C 2.564 179.187 176.600 0.039 0.000 0.997 201 E CA 1.332 57.757 56.400 0.042 0.000 0.801 201 E CB -0.022 29.697 29.700 0.031 0.000 0.746 201 E HN 0.577 nan 8.360 nan 0.000 0.450 202 R N -1.027 119.510 120.500 0.062 0.000 1.986 202 R HA 0.080 4.420 4.340 -0.001 0.000 0.208 202 R C 2.352 178.682 176.300 0.049 0.000 1.376 202 R CA 0.610 56.734 56.100 0.039 0.000 1.075 202 R CB -0.932 29.384 30.300 0.027 0.000 0.925 202 R HN 0.136 nan 8.270 nan 0.000 0.475 203 Y N 1.844 122.123 120.300 -0.036 0.000 2.102 203 Y HA -0.208 4.341 4.550 -0.001 0.000 0.280 203 Y C 2.036 177.941 175.900 0.009 0.000 1.178 203 Y CA 1.972 60.044 58.100 -0.048 0.000 1.146 203 Y CB -0.661 37.773 38.460 -0.044 0.000 0.968 203 Y HN 0.225 nan 8.280 nan 0.000 0.504 204 G N -1.429 107.498 108.800 0.211 0.000 2.776 204 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.209 204 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.209 204 G C 1.506 176.401 174.900 -0.009 0.000 1.145 204 G CA 0.785 45.955 45.100 0.116 0.000 0.791 204 G HN 0.544 nan 8.290 nan 0.000 0.530 205 S N -0.710 114.968 115.700 -0.037 0.000 2.524 205 S HA 0.238 4.707 4.470 -0.001 0.000 0.216 205 S C 0.656 175.211 174.600 -0.076 0.000 0.987 205 S CA -0.265 57.911 58.200 -0.041 0.000 0.909 205 S CB 0.310 63.495 63.200 -0.025 0.000 0.781 205 S HN -0.051 nan 8.310 nan 0.000 0.521 206 V N 3.076 122.906 119.914 -0.139 0.000 2.498 206 V HA 0.273 4.392 4.120 -0.001 0.000 0.279 206 V C 0.524 176.547 176.094 -0.120 0.000 1.048 206 V CA -0.816 61.398 62.300 -0.144 0.000 0.967 206 V CB 1.153 32.855 31.823 -0.203 0.000 0.988 206 V HN 0.367 nan 8.190 nan 0.000 0.473 207 K N 5.155 125.510 120.400 -0.075 0.000 2.489 207 K HA 0.159 4.478 4.320 -0.001 0.000 0.278 207 K C -0.106 176.483 176.600 -0.018 0.000 1.000 207 K CA 0.061 56.322 56.287 -0.042 0.000 1.012 207 K CB 0.342 32.822 32.500 -0.033 0.000 0.903 207 K HN 0.618 nan 8.250 nan 0.000 0.485 208 R N 1.525 122.041 120.500 0.026 0.000 2.664 208 R HA 0.579 4.919 4.340 -0.001 0.000 0.286 208 R C -0.958 175.416 176.300 0.123 0.000 0.967 208 R CA -0.858 55.316 56.100 0.124 0.000 0.933 208 R CB 2.013 32.395 30.300 0.136 0.000 1.146 208 R HN 0.622 nan 8.270 nan 0.000 0.468 209 A N 1.874 124.800 122.820 0.178 0.000 2.454 209 A HA 0.592 4.911 4.320 -0.001 0.000 0.302 209 A C -1.955 175.747 177.584 0.196 0.000 1.079 209 A CA -0.551 51.563 52.037 0.128 0.000 0.731 209 A CB 1.451 20.482 19.000 0.050 0.000 1.299 209 A HN 0.708 nan 8.150 nan 0.000 0.413 210 Y N 0.693 120.985 120.300 -0.014 0.000 2.391 210 Y HA 0.673 5.223 4.550 -0.001 0.000 0.341 210 Y C -0.742 175.025 175.900 -0.221 0.000 0.965 210 Y CA -0.547 57.497 58.100 -0.093 0.000 1.067 210 Y CB 1.695 40.016 38.460 -0.232 0.000 1.199 210 Y HN 0.568 nan 8.280 nan 0.000 0.450 211 I N 6.405 126.784 120.570 -0.319 0.000 2.362 211 I HA 0.261 4.431 4.170 -0.001 0.000 0.289 211 I C -1.122 174.974 176.117 -0.034 0.000 0.994 211 I CA -0.664 60.543 61.300 -0.155 0.000 1.158 211 I CB 0.841 38.796 38.000 -0.075 0.000 1.315 211 I HN 0.409 nan 8.210 nan 0.000 0.451 212 F N 4.668 124.800 119.950 0.304 0.000 2.427 212 F HA 0.218 4.744 4.527 -0.001 0.000 0.352 212 F C 0.438 176.360 175.800 0.203 0.000 1.100 212 F CA -0.633 57.560 58.000 0.322 0.000 1.191 212 F CB 0.602 39.760 39.000 0.264 0.000 1.128 212 F HN 0.354 nan 8.300 nan 0.000 0.533 213 C N 4.470 124.017 119.300 0.412 0.000 2.225 213 C HA 0.220 4.679 4.460 -0.001 0.000 0.323 213 C C 1.452 176.583 174.990 0.236 0.000 1.164 213 C CA -1.039 58.136 59.018 0.262 0.000 1.565 213 C CB -0.484 27.379 27.740 0.205 0.000 2.124 213 C HN 0.763 nan 8.230 nan 0.000 0.461 214 N N 1.371 120.179 118.700 0.180 0.000 2.309 214 N HA -0.082 4.658 4.740 -0.001 0.000 0.182 214 N C 1.086 176.650 175.510 0.090 0.000 1.018 214 N CA 1.051 54.174 53.050 0.121 0.000 0.876 214 N CB 0.100 38.637 38.487 0.084 0.000 0.972 214 N HN 0.726 nan 8.380 nan 0.000 0.434 215 E N 0.180 120.432 120.200 0.087 0.000 2.437 215 E HA 0.020 4.370 4.350 -0.001 0.000 0.195 215 E C -0.681 175.958 176.600 0.065 0.000 1.029 215 E CA -0.228 56.209 56.400 0.062 0.000 0.948 215 E CB 0.178 29.905 29.700 0.045 0.000 1.082 215 E HN 0.183 nan 8.360 nan 0.000 0.456 216 D N 1.650 122.112 120.400 0.102 0.000 2.338 216 D HA 0.009 4.648 4.640 -0.001 0.000 0.255 216 D C 0.497 176.858 176.300 0.102 0.000 1.237 216 D CA 0.268 54.340 54.000 0.119 0.000 0.883 216 D CB 0.780 41.709 40.800 0.215 0.000 1.087 216 D HN -0.037 nan 8.370 nan 0.000 0.485 217 K N 1.407 121.842 120.400 0.059 0.000 2.393 217 K HA 0.001 4.321 4.320 -0.001 0.000 0.193 217 K C 1.550 178.200 176.600 0.083 0.000 1.026 217 K CA 0.184 56.499 56.287 0.047 0.000 1.064 217 K CB 0.384 32.890 32.500 0.010 0.000 0.833 217 K HN 0.347 nan 8.250 nan 0.000 0.521 218 S N -0.249 115.532 115.700 0.135 0.000 2.503 218 S HA 0.086 4.556 4.470 -0.001 0.000 0.215 218 S C 0.306 175.161 174.600 0.425 0.000 1.003 218 S CA -0.287 58.078 58.200 0.275 0.000 0.910 218 S CB 0.091 63.450 63.200 0.265 0.000 0.790 218 S HN 0.182 nan 8.310 nan 0.000 0.514 219 F N 2.654 122.698 119.950 0.157 0.000 2.872 219 F HA 0.558 5.085 4.527 -0.001 0.000 0.365 219 F C -3.170 172.734 175.800 0.173 0.000 1.296 219 F CA -2.610 55.498 58.000 0.180 0.000 1.199 219 F CB 1.113 40.244 39.000 0.219 0.000 1.687 219 F HN -0.088 nan 8.300 nan 0.000 0.604 220 P HA -0.020 nan 4.420 nan 0.000 0.268 220 P C 1.198 178.515 177.300 0.029 0.000 1.208 220 P CA 0.184 63.277 63.100 -0.012 0.000 0.777 220 P CB 0.815 32.490 31.700 -0.043 0.000 0.875 221 V N 1.104 121.053 119.914 0.059 0.000 2.469 221 V HA -0.277 3.843 4.120 -0.001 0.000 0.251 221 V C 1.558 177.651 176.094 -0.002 0.000 1.064 221 V CA 1.867 64.193 62.300 0.045 0.000 1.066 221 V CB -1.697 30.103 31.823 -0.040 0.000 0.667 221 V HN 0.438 nan 8.190 nan 0.000 0.461 222 E N 0.354 120.554 120.200 0.000 0.000 2.209 222 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 222 E C 1.752 178.356 176.600 0.007 0.000 0.993 222 E CA 1.549 57.938 56.400 -0.018 0.000 0.819 222 E CB -0.553 29.134 29.700 -0.021 0.000 0.745 222 E HN 0.679 nan 8.360 nan 0.000 0.477 223 F N 1.009 120.876 119.950 -0.139 0.000 2.187 223 F HA -0.077 4.450 4.527 -0.001 0.000 0.295 223 F C 2.224 178.069 175.800 0.076 0.000 1.091 223 F CA 1.099 59.004 58.000 -0.160 0.000 1.308 223 F CB 0.178 38.881 39.000 -0.495 0.000 1.030 223 F HN -0.067 nan 8.300 nan 0.000 0.487 224 Q N -0.002 119.992 119.800 0.324 0.000 2.119 224 Q HA -0.204 4.135 4.340 -0.001 0.000 0.201 224 Q C 2.015 178.234 176.000 0.364 0.000 0.972 224 Q CA 1.437 57.583 55.803 0.572 0.000 0.847 224 Q CB -0.143 29.065 28.738 0.783 0.000 0.903 224 Q HN 0.378 nan 8.270 nan 0.000 0.433 225 K N -0.220 120.272 120.400 0.153 0.000 2.097 225 K HA -0.185 4.135 4.320 -0.001 0.000 0.205 225 K C 1.658 178.277 176.600 0.032 0.000 1.050 225 K CA 1.200 57.502 56.287 0.025 0.000 0.938 225 K CB -0.231 32.168 32.500 -0.169 0.000 0.718 225 K HN 0.274 nan 8.250 nan 0.000 0.442 226 W N 1.138 122.318 121.300 -0.200 0.000 2.321 226 W HA -0.233 4.426 4.660 -0.000 0.000 0.306 226 W C 1.476 177.819 176.519 -0.294 0.000 1.217 226 W CA 1.511 58.661 57.345 -0.324 0.000 1.257 226 W CB -0.379 28.730 29.460 -0.586 0.000 1.145 226 W HN -0.075 nan 8.180 nan 0.000 0.509 227 F N 0.037 119.900 119.950 -0.145 0.000 2.095 227 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 227 F C 2.414 177.983 175.800 -0.384 0.000 1.104 227 F CA 2.158 59.959 58.000 -0.330 0.000 1.232 227 F CB -1.353 37.607 39.000 -0.066 0.000 0.987 227 F HN -0.308 nan 8.300 nan 0.000 0.475 228 V N -0.307 119.519 119.914 -0.146 0.000 2.407 228 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 228 V C 2.051 178.076 176.094 -0.116 0.000 1.055 228 V CA 2.043 64.269 62.300 -0.123 0.000 1.049 228 V CB -0.587 31.241 31.823 0.009 0.000 0.662 228 V HN 0.341 nan 8.190 nan 0.000 0.455 229 E N 0.384 120.482 120.200 -0.169 0.000 2.158 229 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 229 E C 2.265 178.711 176.600 -0.256 0.000 0.982 229 E CA 1.366 57.664 56.400 -0.170 0.000 0.823 229 E CB -0.101 29.514 29.700 -0.141 0.000 0.766 229 E HN 0.745 nan 8.360 nan 0.000 0.468 230 S N -0.640 114.771 115.700 -0.481 0.000 2.486 230 S HA 0.054 4.524 4.470 -0.001 0.000 0.220 230 S C 1.827 176.246 174.600 -0.302 0.000 1.011 230 S CA 0.029 57.936 58.200 -0.489 0.000 0.921 230 S CB 0.538 63.198 63.200 -0.899 0.000 0.785 230 S HN 0.016 nan 8.310 nan 0.000 0.517 231 V N 0.732 120.498 119.914 -0.247 0.000 3.013 231 V HA 0.498 4.617 4.120 -0.001 0.000 0.238 231 V C 1.224 177.287 176.094 -0.051 0.000 1.161 231 V CA 0.642 62.882 62.300 -0.099 0.000 1.170 231 V CB -0.472 31.328 31.823 -0.039 0.000 0.917 231 V HN 0.821 nan 8.190 nan 0.000 0.478 232 G N 0.319 109.081 108.800 -0.064 0.000 2.721 232 G HA2 0.391 4.351 3.960 -0.001 0.000 0.686 232 G HA3 0.391 4.351 3.960 -0.001 0.000 0.686 232 G C -0.601 174.298 174.900 -0.001 0.000 1.236 232 G CA -0.201 44.882 45.100 -0.028 0.000 0.786 232 G HN 1.248 nan 8.290 nan 0.000 0.616 233 A N 0.721 123.551 122.820 0.016 0.000 2.498 233 A HA 0.835 5.155 4.320 -0.001 0.000 0.298 233 A C 0.738 178.343 177.584 0.035 0.000 1.075 233 A CA 0.300 52.362 52.037 0.042 0.000 0.714 233 A CB 1.247 20.300 19.000 0.088 0.000 1.299 233 A HN 0.650 nan 8.150 nan 0.000 0.407 234 D N -0.121 120.299 120.400 0.035 0.000 2.269 234 D HA 0.002 4.642 4.640 -0.001 0.000 0.208 234 D C 0.020 176.337 176.300 0.029 0.000 0.963 234 D CA 1.404 55.419 54.000 0.025 0.000 0.864 234 D CB 0.353 41.163 40.800 0.016 0.000 0.936 234 D HN 0.394 nan 8.370 nan 0.000 0.505 235 K N 0.284 120.706 120.400 0.037 0.000 2.565 235 K HA 0.314 4.634 4.320 -0.001 0.000 0.251 235 K C -1.604 175.018 176.600 0.036 0.000 0.956 235 K CA -0.524 55.783 56.287 0.034 0.000 0.809 235 K CB 3.066 35.582 32.500 0.027 0.000 1.267 235 K HN -0.166 nan 8.250 nan 0.000 0.438 236 V N 1.939 121.871 119.914 0.031 0.000 2.656 236 V HA 0.698 4.818 4.120 -0.001 0.000 0.307 236 V C -1.515 174.589 176.094 0.016 0.000 1.051 236 V CA -0.392 61.904 62.300 -0.007 0.000 0.893 236 V CB 1.752 33.555 31.823 -0.034 0.000 0.999 236 V HN 0.735 nan 8.190 nan 0.000 0.426 237 K N 3.627 124.013 120.400 -0.024 0.000 2.395 237 K HA 0.676 4.996 4.320 -0.001 0.000 0.247 237 K C -1.157 175.510 176.600 0.112 0.000 0.973 237 K CA -0.648 55.669 56.287 0.049 0.000 0.828 237 K CB 2.332 34.851 32.500 0.031 0.000 1.272 237 K HN 0.979 nan 8.250 nan 0.000 0.439 238 E N 2.549 122.864 120.200 0.191 0.000 2.293 238 E HA 0.401 4.751 4.350 -0.001 0.000 0.270 238 E C -1.205 175.501 176.600 0.177 0.000 0.879 238 E CA -0.721 55.849 56.400 0.283 0.000 0.756 238 E CB 1.434 31.365 29.700 0.386 0.000 1.208 238 E HN 0.405 nan 8.360 nan 0.000 0.428 239 I N 4.168 124.842 120.570 0.174 0.000 2.382 239 I HA 0.203 4.373 4.170 -0.001 0.000 0.285 239 I C 0.903 177.090 176.117 0.116 0.000 1.007 239 I CA -0.735 60.635 61.300 0.116 0.000 1.142 239 I CB 1.495 39.549 38.000 0.090 0.000 1.289 239 I HN 0.589 nan 8.210 nan 0.000 0.453 240 K N 3.685 124.139 120.400 0.090 0.000 2.155 240 K HA -0.046 4.274 4.320 -0.001 0.000 0.203 240 K C 0.633 177.272 176.600 0.065 0.000 1.052 240 K CA 1.210 57.544 56.287 0.078 0.000 0.948 240 K CB 0.204 32.740 32.500 0.060 0.000 0.728 240 K HN 0.585 nan 8.250 nan 0.000 0.448 241 E N 0.151 120.384 120.200 0.056 0.000 2.624 241 E HA 0.173 4.522 4.350 -0.001 0.000 0.210 241 E C -0.826 175.798 176.600 0.040 0.000 0.997 241 E CA -0.416 56.010 56.400 0.044 0.000 0.999 241 E CB 1.145 30.866 29.700 0.034 0.000 1.040 241 E HN 0.161 nan 8.360 nan 0.000 0.469 242 A N 2.168 125.019 122.820 0.052 0.000 2.401 242 A HA 0.200 4.519 4.320 -0.001 0.000 0.259 242 A C 0.162 177.772 177.584 0.044 0.000 1.103 242 A CA -0.619 51.443 52.037 0.041 0.000 0.789 242 A CB 0.307 19.342 19.000 0.059 0.000 1.035 242 A HN 0.148 nan 8.150 nan 0.000 0.491 243 D N 2.102 122.508 120.400 0.009 0.000 2.430 243 D HA 0.418 5.057 4.640 -0.001 0.000 0.285 243 D C 1.305 177.604 176.300 -0.002 0.000 1.210 243 D CA 0.156 54.156 54.000 -0.002 0.000 1.080 243 D CB -0.152 40.624 40.800 -0.039 0.000 1.134 243 D HN 0.395 nan 8.370 nan 0.000 0.562 244 A N -1.084 121.715 122.820 -0.034 0.000 1.972 244 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 244 A C 1.344 178.887 177.584 -0.068 0.000 1.169 244 A CA 1.049 53.085 52.037 -0.002 0.000 0.635 244 A CB -0.594 18.389 19.000 -0.029 0.000 0.810 244 A HN 0.416 nan 8.150 nan 0.000 0.446 245 M N 0.470 119.920 119.600 -0.249 0.000 3.428 245 M HA 0.226 4.706 4.480 -0.001 0.000 0.229 245 M C 1.374 177.526 176.300 -0.246 0.000 1.299 245 M CA -0.258 54.816 55.300 -0.376 0.000 1.405 245 M CB -0.519 31.683 32.600 -0.663 0.000 1.119 245 M HN 0.287 nan 8.290 nan 0.000 0.613 246 G N 2.403 111.111 108.800 -0.154 0.000 2.443 246 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.219 246 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.219 246 G C 1.429 176.273 174.900 -0.094 0.000 1.131 246 G CA 0.344 45.398 45.100 -0.076 0.000 0.775 246 G HN 0.613 nan 8.290 nan 0.000 0.547 247 M N -0.164 119.336 119.600 -0.166 0.000 2.539 247 M HA 0.224 4.703 4.480 -0.001 0.000 0.261 247 M C 1.607 177.808 176.300 -0.164 0.000 1.069 247 M CA 1.345 56.559 55.300 -0.142 0.000 1.081 247 M CB -0.779 31.697 32.600 -0.207 0.000 1.412 247 M HN 0.259 nan 8.290 nan 0.000 0.482 248 L N 0.055 121.177 121.223 -0.168 0.000 2.577 248 L HA 0.108 4.448 4.340 -0.001 0.000 0.225 248 L C 2.382 179.222 176.870 -0.050 0.000 1.053 248 L CA 0.727 55.504 54.840 -0.106 0.000 0.866 248 L CB -0.108 41.936 42.059 -0.025 0.000 1.132 248 L HN 0.388 nan 8.230 nan 0.000 0.486 249 S N -1.529 114.140 115.700 -0.053 0.000 2.458 249 S HA 0.057 4.527 4.470 -0.001 0.000 0.223 249 S C 1.132 175.722 174.600 -0.016 0.000 1.019 249 S CA 0.162 58.351 58.200 -0.018 0.000 0.937 249 S CB 0.211 63.401 63.200 -0.017 0.000 0.788 249 S HN 0.267 nan 8.310 nan 0.000 0.511 250 Q N 0.578 120.360 119.800 -0.029 0.000 2.632 250 Q HA 0.286 4.625 4.340 -0.001 0.000 0.352 250 Q C -2.337 173.648 176.000 -0.025 0.000 0.821 250 Q CA -1.244 54.550 55.803 -0.016 0.000 1.060 250 Q CB 1.403 30.141 28.738 0.001 0.000 1.429 250 Q HN 0.365 nan 8.270 nan 0.000 0.391 251 P HA -0.139 nan 4.420 nan 0.000 0.217 251 P C 1.175 178.454 177.300 -0.036 0.000 1.150 251 P CA 1.020 64.093 63.100 -0.045 0.000 0.832 251 P CB 0.353 32.009 31.700 -0.073 0.000 0.787 252 R N -0.101 120.381 120.500 -0.029 0.000 2.081 252 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 252 R C 2.305 178.593 176.300 -0.020 0.000 1.131 252 R CA 1.136 57.223 56.100 -0.023 0.000 0.960 252 R CB -0.483 29.809 30.300 -0.013 0.000 0.856 252 R HN 0.242 nan 8.270 nan 0.000 0.436 253 E N 0.434 120.628 120.200 -0.011 0.000 2.077 253 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 253 E C 2.226 178.818 176.600 -0.012 0.000 0.989 253 E CA 0.971 57.369 56.400 -0.003 0.000 0.800 253 E CB -0.295 29.413 29.700 0.012 0.000 0.746 253 E HN 0.123 nan 8.360 nan 0.000 0.452 254 V N 1.263 121.167 119.914 -0.017 0.000 2.287 254 V HA -0.299 3.821 4.120 -0.001 0.000 0.248 254 V C 2.681 178.731 176.094 -0.073 0.000 1.053 254 V CA 1.811 64.094 62.300 -0.029 0.000 1.027 254 V CB -0.781 31.038 31.823 -0.007 0.000 0.646 254 V HN 0.397 nan 8.190 nan 0.000 0.447 255 C N 0.555 119.806 119.300 -0.082 0.000 2.413 255 C HA -0.164 4.295 4.460 -0.001 0.000 0.276 255 C C 2.965 177.894 174.990 -0.101 0.000 1.236 255 C CA 1.223 60.165 59.018 -0.127 0.000 1.735 255 C CB -1.026 26.657 27.740 -0.094 0.000 2.031 255 C HN 0.495 nan 8.230 nan 0.000 0.474 256 K N 0.439 120.808 120.400 -0.052 0.000 2.044 256 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 256 K C 2.038 178.621 176.600 -0.029 0.000 1.049 256 K CA 2.015 58.285 56.287 -0.028 0.000 0.927 256 K CB -1.442 31.053 32.500 -0.008 0.000 0.713 256 K HN 0.657 nan 8.250 nan 0.000 0.443 257 C N 0.811 120.092 119.300 -0.031 0.000 2.429 257 C HA -0.081 4.379 4.460 -0.001 0.000 0.277 257 C C 2.766 177.729 174.990 -0.044 0.000 1.262 257 C CA 0.179 59.182 59.018 -0.024 0.000 1.733 257 C CB -0.907 26.823 27.740 -0.018 0.000 2.010 257 C HN 0.365 nan 8.230 nan 0.000 0.483 258 L N 0.488 121.655 121.223 -0.094 0.000 2.093 258 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 258 L C 2.265 179.087 176.870 -0.080 0.000 1.085 258 L CA 1.715 56.474 54.840 -0.135 0.000 0.755 258 L CB -0.742 41.125 42.059 -0.320 0.000 0.904 258 L HN 0.315 nan 8.230 nan 0.000 0.435 259 L N -1.206 119.963 121.223 -0.089 0.000 2.109 259 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 259 L C 2.169 179.051 176.870 0.019 0.000 1.086 259 L CA 0.850 55.681 54.840 -0.013 0.000 0.760 259 L CB -0.728 41.330 42.059 -0.002 0.000 0.910 259 L HN 0.223 nan 8.230 nan 0.000 0.437 260 D N 0.691 121.095 120.400 0.007 0.000 2.087 260 D HA -0.182 4.458 4.640 -0.001 0.000 0.192 260 D C 2.250 178.560 176.300 0.016 0.000 0.993 260 D CA 1.394 55.403 54.000 0.015 0.000 0.828 260 D CB -0.224 40.584 40.800 0.013 0.000 0.968 260 D HN 0.240 nan 8.370 nan 0.000 0.448 261 I N 1.055 121.632 120.570 0.012 0.000 2.248 261 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 261 I C 2.367 178.493 176.117 0.015 0.000 1.107 261 I CA 1.515 62.822 61.300 0.012 0.000 1.373 261 I CB -0.232 37.771 38.000 0.006 0.000 1.055 261 I HN 0.035 nan 8.210 nan 0.000 0.418 262 S N -1.216 114.504 115.700 0.034 0.000 2.439 262 S HA 0.033 4.502 4.470 -0.001 0.000 0.224 262 S C 0.780 175.379 174.600 -0.001 0.000 1.029 262 S CA -0.050 58.161 58.200 0.018 0.000 0.946 262 S CB -0.145 63.099 63.200 0.074 0.000 0.797 262 S HN 0.219 nan 8.310 nan 0.000 0.504 263 D N 0.000 120.411 120.400 0.018 0.000 6.856 263 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 263 D CA 0.000 54.013 54.000 0.022 0.000 0.868 263 D CB 0.000 40.827 40.800 0.045 0.000 0.688 263 D HN 0.000 nan 8.370 nan 0.000 0.683