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 3hyc_1_E DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.888 176.870 0.029 0.000 1.165 8 L CA 0.000 54.853 54.840 0.021 0.000 0.813 8 L CB 0.000 42.068 42.059 0.014 0.000 0.961 9 A N 0.675 123.512 122.820 0.028 0.000 2.304 9 A HA 0.816 5.137 4.320 0.001 0.000 0.301 9 A C -0.217 177.391 177.584 0.040 0.000 1.132 9 A CA 0.247 52.305 52.037 0.035 0.000 0.819 9 A CB 1.145 20.160 19.000 0.025 0.000 1.094 9 A HN 0.645 nan 8.150 nan 0.000 0.492 10 T N -2.177 112.414 114.554 0.062 0.000 2.887 10 T HA 0.340 4.690 4.350 0.001 0.000 0.292 10 T C 0.907 175.639 174.700 0.053 0.000 1.087 10 T CA -0.008 62.140 62.100 0.080 0.000 1.009 10 T CB 0.661 69.618 68.868 0.149 0.000 1.203 10 T HN 1.413 nan 8.240 nan 0.000 0.518 11 C N -0.086 119.207 119.300 -0.013 0.000 2.491 11 C HA 0.245 4.706 4.460 0.001 0.000 0.277 11 C C 1.437 176.262 174.990 -0.276 0.000 1.455 11 C CA -0.289 58.625 59.018 -0.173 0.000 1.758 11 C CB -2.399 25.172 27.740 -0.282 0.000 1.745 11 C HN 0.806 nan 8.230 nan 0.000 0.558 12 Y N 1.943 122.274 120.300 0.052 0.000 2.458 12 Y HA 0.483 5.033 4.550 0.001 0.000 0.256 12 Y C 1.534 177.474 175.900 0.067 0.000 1.159 12 Y CA 0.607 58.746 58.100 0.065 0.000 1.261 12 Y CB -0.212 38.307 38.460 0.098 0.000 1.119 12 Y HN 0.605 nan 8.280 nan 0.000 0.524 13 G N 0.127 109.029 108.800 0.169 0.000 2.440 13 G HA2 -0.061 3.900 3.960 0.001 0.000 0.684 13 G HA3 -0.061 3.900 3.960 0.001 0.000 0.684 13 G C -3.185 171.794 174.900 0.131 0.000 1.309 13 G CA -1.616 43.559 45.100 0.125 0.000 0.931 13 G HN -0.159 nan 8.290 nan 0.000 0.612 14 P HA 0.472 nan 4.420 nan 0.000 0.269 14 P C 0.260 177.629 177.300 0.116 0.000 1.215 14 P CA -0.079 63.073 63.100 0.087 0.000 0.780 14 P CB 1.214 32.952 31.700 0.063 0.000 0.898 15 V N -1.330 118.640 119.914 0.094 0.000 3.001 15 V HA 0.733 4.853 4.120 0.001 0.000 0.314 15 V C -0.026 176.109 176.094 0.069 0.000 1.099 15 V CA -1.095 61.268 62.300 0.105 0.000 0.989 15 V CB 1.544 33.395 31.823 0.047 0.000 1.040 15 V HN 0.620 nan 8.190 nan 0.000 0.434 16 S N 2.112 117.858 115.700 0.077 0.000 2.579 16 S HA 0.532 5.002 4.470 0.001 0.000 0.275 16 S C 1.409 176.030 174.600 0.035 0.000 1.345 16 S CA 0.146 58.380 58.200 0.055 0.000 1.031 16 S CB 1.196 64.433 63.200 0.063 0.000 0.892 16 S HN 2.029 nan 8.310 nan 0.000 0.529 17 A N 1.898 124.735 122.820 0.028 0.000 1.940 17 A HA -0.116 4.205 4.320 0.001 0.000 0.219 17 A C 1.820 179.415 177.584 0.018 0.000 1.176 17 A CA 1.818 53.866 52.037 0.019 0.000 0.631 17 A CB -1.041 17.970 19.000 0.019 0.000 0.814 17 A HN 0.903 nan 8.150 nan 0.000 0.446 18 D N -0.312 120.104 120.400 0.026 0.000 2.097 18 D HA -0.104 4.536 4.640 0.001 0.000 0.195 18 D C 2.083 178.399 176.300 0.026 0.000 0.989 18 D CA 1.496 55.513 54.000 0.028 0.000 0.827 18 D CB -0.514 40.308 40.800 0.036 0.000 0.966 18 D HN 0.212 nan 8.370 nan 0.000 0.456 19 V N 0.952 120.884 119.914 0.030 0.000 2.343 19 V HA -0.246 3.875 4.120 0.001 0.000 0.247 19 V C 2.353 178.428 176.094 -0.033 0.000 1.051 19 V CA 1.344 63.651 62.300 0.011 0.000 1.036 19 V CB -0.366 31.475 31.823 0.029 0.000 0.654 19 V HN 0.136 nan 8.190 nan 0.000 0.451 20 M N 0.646 120.229 119.600 -0.027 0.000 2.159 20 M HA -0.049 4.431 4.480 0.001 0.000 0.263 20 M C 1.999 178.288 176.300 -0.018 0.000 1.063 20 M CA 2.058 57.339 55.300 -0.032 0.000 1.110 20 M CB -0.685 31.905 32.600 -0.016 0.000 1.374 20 M HN 0.265 nan 8.290 nan 0.000 0.411 21 A N -0.513 122.304 122.820 -0.004 0.000 1.929 21 A HA -0.151 4.170 4.320 0.001 0.000 0.216 21 A C 2.141 179.726 177.584 0.002 0.000 1.176 21 A CA 1.688 53.726 52.037 0.001 0.000 0.628 21 A CB -0.531 18.474 19.000 0.008 0.000 0.816 21 A HN 0.561 nan 8.150 nan 0.000 0.444 22 K N -0.141 120.261 120.400 0.003 0.000 2.057 22 K HA 0.003 4.323 4.320 0.001 0.000 0.206 22 K C 2.196 178.796 176.600 -0.001 0.000 1.050 22 K CA 1.104 57.395 56.287 0.008 0.000 0.935 22 K CB -0.297 32.214 32.500 0.018 0.000 0.715 22 K HN 0.408 nan 8.250 nan 0.000 0.439 23 A N 1.467 124.276 122.820 -0.019 0.000 2.015 23 A HA -0.183 4.138 4.320 0.001 0.000 0.219 23 A C 1.760 179.335 177.584 -0.015 0.000 1.163 23 A CA 1.315 53.335 52.037 -0.028 0.000 0.646 23 A CB -0.325 18.637 19.000 -0.064 0.000 0.806 23 A HN 0.292 nan 8.150 nan 0.000 0.448 24 E N -0.099 120.095 120.200 -0.010 0.000 2.204 24 E HA -0.124 4.227 4.350 0.001 0.000 0.195 24 E C 0.980 177.581 176.600 0.000 0.000 0.990 24 E CA 0.968 57.366 56.400 -0.004 0.000 0.821 24 E CB -0.061 29.638 29.700 -0.002 0.000 0.750 24 E HN 0.590 nan 8.360 nan 0.000 0.477 25 N N 0.191 118.893 118.700 0.003 0.000 2.236 25 N HA 0.033 4.774 4.740 0.001 0.000 0.196 25 N C -0.123 175.393 175.510 0.009 0.000 1.114 25 N CA 0.074 53.128 53.050 0.006 0.000 0.859 25 N CB 0.801 39.293 38.487 0.008 0.000 0.982 25 N HN 0.054 nan 8.380 nan 0.000 0.493 26 I N 1.956 122.532 120.570 0.010 0.000 2.581 26 I HA 0.021 4.192 4.170 0.001 0.000 0.285 26 I C 1.519 177.644 176.117 0.013 0.000 1.129 26 I CA 0.379 61.688 61.300 0.016 0.000 1.397 26 I CB 0.680 38.691 38.000 0.017 0.000 1.399 26 I HN -0.099 nan 8.210 nan 0.000 0.537 27 R N 4.255 124.763 120.500 0.014 0.000 2.237 27 R HA 0.245 4.586 4.340 0.001 0.000 0.195 27 R C -0.200 176.106 176.300 0.010 0.000 0.956 27 R CA 0.076 56.181 56.100 0.008 0.000 1.029 27 R CB 0.308 30.609 30.300 0.002 0.000 0.972 27 R HN 0.416 nan 8.270 nan 0.000 0.493 28 L N 0.973 122.207 121.223 0.019 0.000 2.438 28 L HA 0.434 4.775 4.340 0.001 0.000 0.270 28 L C -1.638 175.257 176.870 0.042 0.000 0.972 28 L CA -0.930 53.924 54.840 0.024 0.000 0.831 28 L CB 1.889 43.958 42.059 0.017 0.000 1.273 28 L HN -0.160 nan 8.230 nan 0.000 0.405 29 L N 6.471 127.714 121.223 0.032 0.000 2.294 29 L HA 0.630 4.970 4.340 0.001 0.000 0.283 29 L C -1.027 175.850 176.870 0.011 0.000 1.015 29 L CA -0.008 54.847 54.840 0.025 0.000 0.831 29 L CB 0.903 42.969 42.059 0.011 0.000 1.217 29 L HN 0.537 nan 8.230 nan 0.000 0.420 30 I N 5.915 126.485 120.570 -0.000 0.000 2.353 30 I HA 0.354 4.524 4.170 0.001 0.000 0.293 30 I C -0.566 175.362 176.117 -0.316 0.000 0.992 30 I CA -0.463 60.796 61.300 -0.068 0.000 1.268 30 I CB 1.173 39.219 38.000 0.077 0.000 1.387 30 I HN 0.462 nan 8.210 nan 0.000 0.478 31 L N 4.966 126.038 121.223 -0.252 0.000 2.346 31 L HA 0.445 4.785 4.340 0.001 0.000 0.276 31 L C -0.514 176.209 176.870 -0.245 0.000 1.006 31 L CA -0.749 53.931 54.840 -0.267 0.000 0.817 31 L CB 1.930 43.931 42.059 -0.095 0.000 1.272 31 L HN 0.499 nan 8.230 nan 0.000 0.421 32 D N 0.822 121.066 120.400 -0.260 0.000 2.304 32 D HA 0.266 4.906 4.640 0.001 0.000 0.247 32 D C 0.521 176.833 176.300 0.019 0.000 1.089 32 D CA -0.312 53.649 54.000 -0.064 0.000 0.910 32 D CB 1.977 42.783 40.800 0.010 0.000 1.199 32 D HN 0.170 nan 8.370 nan 0.000 0.426 33 V N 1.768 121.725 119.914 0.072 0.000 2.284 33 V HA -0.029 4.091 4.120 0.001 0.000 0.236 33 V C 0.371 176.517 176.094 0.088 0.000 1.044 33 V CA 0.891 63.263 62.300 0.119 0.000 1.019 33 V CB -0.352 31.563 31.823 0.154 0.000 0.657 33 V HN 0.599 nan 8.190 nan 0.000 0.465 34 D N 0.663 121.102 120.400 0.065 0.000 2.371 34 D HA 0.378 5.018 4.640 0.001 0.000 0.256 34 D C 1.072 177.394 176.300 0.036 0.000 1.193 34 D CA 1.293 55.314 54.000 0.035 0.000 0.881 34 D CB 0.898 41.715 40.800 0.028 0.000 1.143 34 D HN 0.599 nan 8.370 nan 0.000 0.473 35 G N 1.195 110.010 108.800 0.024 0.000 2.175 35 G HA2 -0.287 3.673 3.960 0.001 0.000 0.244 35 G HA3 -0.287 3.673 3.960 0.001 0.000 0.244 35 G C 0.781 175.703 174.900 0.036 0.000 0.982 35 G CA 0.287 45.404 45.100 0.029 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.527 36 V N -0.447 119.492 119.914 0.042 0.000 3.054 36 V HA 0.361 4.482 4.120 0.001 0.000 0.227 36 V C 2.323 178.450 176.094 0.056 0.000 1.252 36 V CA 1.212 63.536 62.300 0.041 0.000 1.279 36 V CB -0.041 31.798 31.823 0.027 0.000 1.118 36 V HN 0.190 nan 8.190 nan 0.000 0.504 37 L N 0.918 122.193 121.223 0.086 0.000 2.375 37 L HA 0.165 4.506 4.340 0.001 0.000 0.215 37 L C 1.170 178.116 176.870 0.127 0.000 1.108 37 L CA 0.770 55.704 54.840 0.156 0.000 0.830 37 L CB 0.168 42.388 42.059 0.268 0.000 0.959 37 L HN 0.492 nan 8.230 nan 0.000 0.457 38 S N -2.116 113.603 115.700 0.032 0.000 2.704 38 S HA 0.174 4.644 4.470 0.001 0.000 0.305 38 S C 0.382 174.976 174.600 -0.011 0.000 1.107 38 S CA -0.539 57.627 58.200 -0.057 0.000 0.993 38 S CB 1.431 64.543 63.200 -0.146 0.000 1.110 38 S HN 0.214 nan 8.310 nan 0.000 0.534 39 D N -0.453 119.943 120.400 -0.007 0.000 2.392 39 D HA 0.139 4.780 4.640 0.001 0.000 0.228 39 D C 1.386 177.684 176.300 -0.004 0.000 1.003 39 D CA 0.848 54.854 54.000 0.010 0.000 0.917 39 D CB -0.993 39.827 40.800 0.033 0.000 0.890 39 D HN 1.330 nan 8.370 nan 0.000 0.532 40 G N -0.557 108.235 108.800 -0.014 0.000 2.175 40 G HA2 -0.239 3.721 3.960 0.001 0.000 0.244 40 G HA3 -0.239 3.721 3.960 0.001 0.000 0.244 40 G C 0.007 174.877 174.900 -0.050 0.000 0.982 40 G CA 0.249 45.337 45.100 -0.019 0.000 0.641 40 G HN 0.421 nan 8.290 nan 0.000 0.527 41 L N 0.221 121.398 121.223 -0.077 0.000 2.334 41 L HA 0.826 5.167 4.340 0.001 0.000 0.272 41 L C 0.331 177.109 176.870 -0.154 0.000 1.020 41 L CA -1.231 53.502 54.840 -0.178 0.000 0.812 41 L CB 2.024 43.868 42.059 -0.359 0.000 1.264 41 L HN 0.201 nan 8.230 nan 0.000 0.439 42 I N 0.927 121.376 120.570 -0.202 0.000 2.410 42 I HA 0.347 4.518 4.170 0.001 0.000 0.286 42 I C -1.332 174.693 176.117 -0.154 0.000 1.009 42 I CA -0.377 60.869 61.300 -0.091 0.000 1.111 42 I CB 1.061 39.037 38.000 -0.040 0.000 1.262 42 I HN 0.384 nan 8.210 nan 0.000 0.443 43 Y N 7.613 127.893 120.300 -0.033 0.000 2.350 43 Y HA 0.516 5.067 4.550 0.001 0.000 0.340 43 Y C 0.010 175.901 175.900 -0.014 0.000 1.006 43 Y CA -0.392 57.694 58.100 -0.023 0.000 1.166 43 Y CB 1.261 39.705 38.460 -0.027 0.000 1.168 43 Y HN 0.410 nan 8.280 nan 0.000 0.502 44 M N 2.905 122.565 119.600 0.099 0.000 2.321 44 M HA 0.561 5.041 4.480 0.001 0.000 0.315 44 M C 0.310 176.643 176.300 0.054 0.000 1.052 44 M CA -0.520 54.816 55.300 0.060 0.000 0.936 44 M CB 2.153 34.767 32.600 0.024 0.000 1.639 44 M HN 0.818 nan 8.290 nan 0.000 0.433 45 G N 0.707 109.535 108.800 0.046 0.000 2.521 45 G HA2 0.321 4.282 3.960 0.001 0.000 0.323 45 G HA3 0.321 4.282 3.960 0.001 0.000 0.323 45 G C 0.202 175.117 174.900 0.025 0.000 1.211 45 G CA -0.540 44.582 45.100 0.037 0.000 0.979 45 G HN 0.707 nan 8.290 nan 0.000 0.490 46 N N -0.560 118.152 118.700 0.021 0.000 2.416 46 N HA -0.055 4.686 4.740 0.001 0.000 0.177 46 N C 1.151 176.669 175.510 0.015 0.000 1.036 46 N CA 0.510 53.570 53.050 0.016 0.000 0.901 46 N CB 0.102 38.598 38.487 0.014 0.000 0.976 46 N HN 0.487 nan 8.380 nan 0.000 0.444 47 N N -0.431 118.278 118.700 0.016 0.000 2.295 47 N HA 0.224 4.964 4.740 0.001 0.000 0.221 47 N C 0.596 176.116 175.510 0.016 0.000 1.129 47 N CA 0.289 53.348 53.050 0.014 0.000 0.836 47 N CB 0.620 39.114 38.487 0.013 0.000 1.040 47 N HN 0.138 nan 8.380 nan 0.000 0.494 48 G N 0.467 109.278 108.800 0.018 0.000 2.143 48 G HA2 -0.296 3.664 3.960 0.001 0.000 0.249 48 G HA3 -0.296 3.664 3.960 0.001 0.000 0.249 48 G C -0.335 174.580 174.900 0.024 0.000 0.981 48 G CA -0.240 44.872 45.100 0.020 0.000 0.665 48 G HN 0.384 nan 8.290 nan 0.000 0.528 49 E N 0.532 120.748 120.200 0.027 0.000 2.398 49 E HA 0.512 4.862 4.350 0.001 0.000 0.263 49 E C 0.338 176.963 176.600 0.042 0.000 1.046 49 E CA 0.179 56.598 56.400 0.031 0.000 0.908 49 E CB 0.943 30.661 29.700 0.029 0.000 0.963 49 E HN 0.409 nan 8.360 nan 0.000 0.431 50 E N 2.544 122.771 120.200 0.046 0.000 2.283 50 E HA 0.287 4.637 4.350 0.001 0.000 0.258 50 E C -1.582 175.057 176.600 0.064 0.000 0.893 50 E CA -0.578 55.858 56.400 0.059 0.000 0.798 50 E CB 0.702 30.432 29.700 0.050 0.000 1.242 50 E HN 0.297 nan 8.360 nan 0.000 0.414 51 L N 3.453 124.728 121.223 0.087 0.000 2.334 51 L HA 0.577 4.918 4.340 0.001 0.000 0.273 51 L C -0.222 176.703 176.870 0.092 0.000 1.013 51 L CA -0.450 54.422 54.840 0.053 0.000 0.816 51 L CB 1.770 43.815 42.059 -0.024 0.000 1.278 51 L HN 0.393 nan 8.230 nan 0.000 0.431 52 K N 1.072 121.462 120.400 -0.017 0.000 2.482 52 K HA 0.895 5.215 4.320 0.001 0.000 0.257 52 K C -1.420 174.980 176.600 -0.333 0.000 0.969 52 K CA -1.005 55.210 56.287 -0.120 0.000 0.842 52 K CB 2.434 34.796 32.500 -0.231 0.000 1.359 52 K HN 0.584 nan 8.250 nan 0.000 0.441 53 A N 1.856 124.440 122.820 -0.394 0.000 2.342 53 A HA 0.784 5.105 4.320 0.001 0.000 0.323 53 A C -1.287 175.985 177.584 -0.521 0.000 1.125 53 A CA -0.563 51.263 52.037 -0.352 0.000 0.785 53 A CB 0.231 19.142 19.000 -0.148 0.000 1.221 53 A HN 0.533 nan 8.150 nan 0.000 0.463 54 F N 0.567 120.533 119.950 0.027 0.000 2.538 54 F HA 0.444 4.971 4.527 0.001 0.000 0.325 54 F C 0.476 176.294 175.800 0.029 0.000 1.066 54 F CA -0.742 57.276 58.000 0.030 0.000 0.946 54 F CB 1.930 40.946 39.000 0.026 0.000 1.199 54 F HN 0.640 nan 8.300 nan 0.000 0.473 55 N N 0.317 119.150 118.700 0.222 0.000 2.444 55 N HA 0.262 5.002 4.740 0.001 0.000 0.271 55 N C 0.606 176.197 175.510 0.135 0.000 1.069 55 N CA -0.157 52.976 53.050 0.140 0.000 0.965 55 N CB 1.537 40.088 38.487 0.107 0.000 1.092 55 N HN 0.489 nan 8.380 nan 0.000 0.476 56 V N 4.171 124.149 119.914 0.106 0.000 2.295 56 V HA -0.215 3.905 4.120 0.001 0.000 0.246 56 V C 2.179 178.337 176.094 0.107 0.000 1.049 56 V CA 1.713 64.071 62.300 0.096 0.000 1.024 56 V CB -0.420 31.446 31.823 0.072 0.000 0.648 56 V HN 0.713 nan 8.190 nan 0.000 0.447 57 R N -0.396 120.158 120.500 0.090 0.000 2.148 57 R HA -0.139 4.201 4.340 0.001 0.000 0.227 57 R C 1.927 178.311 176.300 0.140 0.000 1.103 57 R CA 1.390 57.547 56.100 0.094 0.000 0.983 57 R CB -0.481 29.850 30.300 0.052 0.000 0.874 57 R HN 0.548 nan 8.270 nan 0.000 0.451 58 D N 0.090 120.564 120.400 0.123 0.000 2.097 58 D HA -0.095 4.546 4.640 0.001 0.000 0.195 58 D C 1.939 178.307 176.300 0.113 0.000 0.989 58 D CA 1.528 55.598 54.000 0.116 0.000 0.827 58 D CB -0.526 40.340 40.800 0.110 0.000 0.966 58 D HN 0.317 nan 8.370 nan 0.000 0.456 59 G N -0.139 108.724 108.800 0.106 0.000 2.476 59 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 59 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 59 G C 1.638 176.594 174.900 0.094 0.000 1.164 59 G CA 0.974 46.117 45.100 0.073 0.000 0.768 59 G HN 0.313 nan 8.290 nan 0.000 0.560 60 Y N 1.933 122.246 120.300 0.021 0.000 2.165 60 Y HA -0.089 4.461 4.550 0.001 0.000 0.286 60 Y C 2.795 178.709 175.900 0.024 0.000 1.155 60 Y CA 1.783 59.896 58.100 0.022 0.000 1.164 60 Y CB -0.498 37.979 38.460 0.029 0.000 0.978 60 Y HN 0.134 nan 8.280 nan 0.000 0.513 61 G N 0.092 109.032 108.800 0.234 0.000 2.418 61 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 61 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 61 G C 1.692 176.613 174.900 0.034 0.000 1.158 61 G CA 1.280 46.465 45.100 0.141 0.000 0.771 61 G HN 0.491 nan 8.290 nan 0.000 0.545 62 I N 0.041 120.626 120.570 0.025 0.000 2.226 62 I HA -0.117 4.054 4.170 0.001 0.000 0.245 62 I C 2.960 179.052 176.117 -0.042 0.000 1.100 62 I CA 0.821 62.117 61.300 -0.006 0.000 1.374 62 I CB -0.122 37.874 38.000 -0.006 0.000 1.057 62 I HN 0.009 nan 8.210 nan 0.000 0.413 63 R N -0.092 120.363 120.500 -0.076 0.000 2.115 63 R HA -0.075 4.265 4.340 0.001 0.000 0.226 63 R C 2.378 178.585 176.300 -0.155 0.000 1.100 63 R CA 1.078 57.109 56.100 -0.116 0.000 0.980 63 R CB -0.844 29.374 30.300 -0.137 0.000 0.875 63 R HN 0.426 nan 8.270 nan 0.000 0.445 64 C N 0.369 119.544 119.300 -0.207 0.000 2.436 64 C HA -0.097 4.364 4.460 0.001 0.000 0.277 64 C C 2.937 177.879 174.990 -0.080 0.000 1.241 64 C CA 1.016 59.929 59.018 -0.175 0.000 1.721 64 C CB -0.995 26.651 27.740 -0.156 0.000 2.043 64 C HN 0.560 nan 8.230 nan 0.000 0.472 65 A N 0.042 122.834 122.820 -0.047 0.000 1.908 65 A HA -0.143 4.177 4.320 0.001 0.000 0.218 65 A C 2.087 179.658 177.584 -0.021 0.000 1.181 65 A CA 1.615 53.639 52.037 -0.021 0.000 0.627 65 A CB -0.650 18.347 19.000 -0.006 0.000 0.818 65 A HN 0.636 nan 8.150 nan 0.000 0.445 66 L N -0.169 121.036 121.223 -0.029 0.000 2.093 66 L HA -0.131 4.210 4.340 0.001 0.000 0.208 66 L C 2.649 179.503 176.870 -0.027 0.000 1.085 66 L CA 1.687 56.514 54.840 -0.022 0.000 0.755 66 L CB -0.610 41.433 42.059 -0.026 0.000 0.904 66 L HN 0.620 nan 8.230 nan 0.000 0.435 67 T N -5.426 109.102 114.554 -0.044 0.000 3.148 67 T HA 0.037 4.388 4.350 0.001 0.000 0.253 67 T C 1.231 175.912 174.700 -0.031 0.000 1.134 67 T CA 0.351 62.426 62.100 -0.041 0.000 1.051 67 T CB 0.084 68.916 68.868 -0.060 0.000 0.959 67 T HN 0.085 nan 8.240 nan 0.000 0.525 68 S N 1.647 117.332 115.700 -0.026 0.000 2.588 68 S HA 0.285 4.756 4.470 0.001 0.000 0.245 68 S C 0.143 174.739 174.600 -0.008 0.000 1.021 68 S CA -0.300 57.891 58.200 -0.016 0.000 1.006 68 S CB -0.250 62.942 63.200 -0.015 0.000 0.830 68 S HN 0.569 nan 8.310 nan 0.000 0.468 69 D N 1.235 121.631 120.400 -0.006 0.000 2.870 69 D HA -0.183 4.457 4.640 0.001 0.000 0.228 69 D C -0.657 175.644 176.300 0.003 0.000 1.147 69 D CA 0.640 54.639 54.000 -0.001 0.000 0.757 69 D CB -1.528 39.272 40.800 -0.001 0.000 1.091 69 D HN 0.521 nan 8.370 nan 0.000 0.429 70 I N 0.815 121.386 120.570 0.003 0.000 2.382 70 I HA 0.239 4.409 4.170 0.001 0.000 0.286 70 I C 0.656 176.781 176.117 0.014 0.000 1.002 70 I CA -0.915 60.389 61.300 0.007 0.000 1.135 70 I CB 1.497 39.500 38.000 0.006 0.000 1.288 70 I HN -0.091 nan 8.210 nan 0.000 0.448 71 E N 5.213 125.425 120.200 0.020 0.000 2.331 71 E HA 0.369 4.719 4.350 0.001 0.000 0.272 71 E C -0.848 175.775 176.600 0.039 0.000 1.036 71 E CA -0.282 56.142 56.400 0.039 0.000 0.864 71 E CB 2.414 32.136 29.700 0.037 0.000 1.035 71 E HN 0.236 nan 8.360 nan 0.000 0.408 72 V N 1.588 121.539 119.914 0.062 0.000 2.495 72 V HA 0.688 4.809 4.120 0.001 0.000 0.298 72 V C -0.104 176.043 176.094 0.088 0.000 1.031 72 V CA -0.689 61.642 62.300 0.050 0.000 0.871 72 V CB 1.559 33.398 31.823 0.026 0.000 0.988 72 V HN 0.758 nan 8.190 nan 0.000 0.432 73 A N 5.050 127.916 122.820 0.077 0.000 2.515 73 A HA 0.969 5.290 4.320 0.001 0.000 0.296 73 A C -1.250 176.392 177.584 0.097 0.000 1.094 73 A CA -0.592 51.522 52.037 0.129 0.000 0.718 73 A CB 1.601 20.698 19.000 0.162 0.000 1.307 73 A HN 0.728 nan 8.150 nan 0.000 0.408 74 I N 1.184 121.835 120.570 0.136 0.000 2.533 74 I HA 0.433 4.604 4.170 0.001 0.000 0.290 74 I C -1.125 175.102 176.117 0.183 0.000 1.056 74 I CA -0.264 61.100 61.300 0.107 0.000 1.057 74 I CB 2.021 40.063 38.000 0.070 0.000 1.240 74 I HN 0.513 nan 8.210 nan 0.000 0.423 75 I N 4.999 125.666 120.570 0.162 0.000 2.406 75 I HA 0.490 4.661 4.170 0.001 0.000 0.290 75 I C -0.362 175.846 176.117 0.152 0.000 0.999 75 I CA -0.165 61.252 61.300 0.196 0.000 1.124 75 I CB 2.073 40.193 38.000 0.200 0.000 1.289 75 I HN 0.444 nan 8.210 nan 0.000 0.441 76 T N 3.379 118.020 114.554 0.146 0.000 2.933 76 T HA 0.309 4.659 4.350 0.001 0.000 0.305 76 T C 0.905 175.664 174.700 0.099 0.000 1.092 76 T CA -0.349 61.820 62.100 0.115 0.000 1.008 76 T CB 1.917 70.850 68.868 0.109 0.000 1.102 76 T HN 0.800 nan 8.240 nan 0.000 0.469 77 G N 1.750 110.598 108.800 0.081 0.000 2.422 77 G HA2 -0.030 3.931 3.960 0.001 0.000 0.218 77 G HA3 -0.030 3.931 3.960 0.001 0.000 0.218 77 G C 0.591 175.527 174.900 0.060 0.000 1.146 77 G CA 0.805 45.944 45.100 0.065 0.000 0.769 77 G HN 0.588 nan 8.290 nan 0.000 0.547 78 R N -0.205 120.331 120.500 0.061 0.000 2.621 78 R HA 0.319 4.659 4.340 0.001 0.000 0.284 78 R C -0.686 175.648 176.300 0.057 0.000 0.998 78 R CA -0.766 55.367 56.100 0.054 0.000 0.895 78 R CB 1.159 31.485 30.300 0.044 0.000 1.195 78 R HN -0.017 nan 8.270 nan 0.000 0.450 79 K N 3.284 123.715 120.400 0.051 0.000 2.146 79 K HA 0.098 4.419 4.320 0.001 0.000 0.220 79 K C -0.759 175.868 176.600 0.045 0.000 1.227 79 K CA 0.110 56.425 56.287 0.047 0.000 1.185 79 K CB -0.158 32.365 32.500 0.038 0.000 1.333 79 K HN 0.542 nan 8.250 nan 0.000 0.242 80 A N 2.942 125.795 122.820 0.056 0.000 2.362 80 A HA 0.101 4.422 4.320 0.001 0.000 0.276 80 A C 1.022 178.643 177.584 0.061 0.000 1.153 80 A CA -0.461 51.612 52.037 0.061 0.000 0.813 80 A CB 0.761 19.807 19.000 0.076 0.000 1.081 80 A HN 0.725 nan 8.150 nan 0.000 0.507 81 K N 1.842 122.273 120.400 0.051 0.000 2.147 81 K HA -0.168 4.153 4.320 0.001 0.000 0.205 81 K C 1.679 178.311 176.600 0.054 0.000 1.049 81 K CA 1.864 58.176 56.287 0.042 0.000 0.936 81 K CB -0.432 32.088 32.500 0.033 0.000 0.722 81 K HN 0.831 nan 8.250 nan 0.000 0.446 82 L N -1.147 120.127 121.223 0.086 0.000 2.079 82 L HA -0.126 4.214 4.340 0.001 0.000 0.210 82 L C 2.024 178.976 176.870 0.137 0.000 1.081 82 L CA 1.287 56.205 54.840 0.129 0.000 0.752 82 L CB -1.044 41.123 42.059 0.181 0.000 0.896 82 L HN -0.204 nan 8.230 nan 0.000 0.433 83 V N 0.289 120.290 119.914 0.144 0.000 2.343 83 V HA -0.233 3.888 4.120 0.001 0.000 0.247 83 V C 2.675 178.761 176.094 -0.012 0.000 1.051 83 V CA 2.061 64.418 62.300 0.095 0.000 1.036 83 V CB -0.860 31.038 31.823 0.124 0.000 0.654 83 V HN 0.520 nan 8.190 nan 0.000 0.451 84 E N 0.253 120.455 120.200 0.003 0.000 2.038 84 E HA -0.259 4.092 4.350 0.001 0.000 0.195 84 E C 2.037 178.610 176.600 -0.045 0.000 1.000 84 E CA 1.674 58.060 56.400 -0.024 0.000 0.803 84 E CB -0.277 29.416 29.700 -0.012 0.000 0.750 84 E HN 0.591 nan 8.360 nan 0.000 0.448 85 D N 0.079 120.462 120.400 -0.028 0.000 2.133 85 D HA -0.183 4.457 4.640 0.001 0.000 0.195 85 D C 1.973 178.222 176.300 -0.086 0.000 0.997 85 D CA 1.050 55.028 54.000 -0.036 0.000 0.840 85 D CB -0.205 40.594 40.800 -0.001 0.000 0.947 85 D HN -0.053 nan 8.370 nan 0.000 0.452 86 R N 0.544 120.952 120.500 -0.153 0.000 2.081 86 R HA -0.037 4.303 4.340 0.001 0.000 0.235 86 R C 2.188 178.334 176.300 -0.257 0.000 1.131 86 R CA 1.161 57.064 56.100 -0.329 0.000 0.960 86 R CB -1.041 28.762 30.300 -0.829 0.000 0.856 86 R HN 0.194 nan 8.270 nan 0.000 0.436 87 C N -0.176 119.010 119.300 -0.190 0.000 2.429 87 C HA 0.014 4.474 4.460 0.001 0.000 0.277 87 C C 2.743 177.671 174.990 -0.103 0.000 1.262 87 C CA 0.800 59.739 59.018 -0.131 0.000 1.733 87 C CB -1.248 26.436 27.740 -0.093 0.000 2.010 87 C HN 0.668 nan 8.230 nan 0.000 0.483 88 A N 0.151 122.917 122.820 -0.090 0.000 1.858 88 A HA -0.186 4.134 4.320 0.001 0.000 0.216 88 A C 2.191 179.733 177.584 -0.069 0.000 1.190 88 A CA 2.548 54.542 52.037 -0.072 0.000 0.617 88 A CB -1.313 17.652 19.000 -0.057 0.000 0.827 88 A HN 0.537 nan 8.150 nan 0.000 0.443 89 T N 0.496 115.004 114.554 -0.077 0.000 2.653 89 T HA -0.170 4.180 4.350 0.001 0.000 0.268 89 T C 1.580 176.240 174.700 -0.066 0.000 1.035 89 T CA 1.820 63.880 62.100 -0.067 0.000 1.154 89 T CB -0.381 68.441 68.868 -0.077 0.000 0.862 89 T HN 0.379 nan 8.240 nan 0.000 0.441 90 L N -0.183 120.989 121.223 -0.085 0.000 2.567 90 L HA 0.309 4.649 4.340 0.001 0.000 0.225 90 L C 1.637 178.469 176.870 -0.064 0.000 1.119 90 L CA 0.226 55.022 54.840 -0.074 0.000 0.871 90 L CB -0.219 41.788 42.059 -0.087 0.000 1.036 90 L HN 0.475 nan 8.230 nan 0.000 0.459 91 G N 1.684 110.445 108.800 -0.066 0.000 2.248 91 G HA2 -0.264 3.697 3.960 0.001 0.000 0.263 91 G HA3 -0.264 3.697 3.960 0.001 0.000 0.263 91 G C -0.063 174.802 174.900 -0.059 0.000 1.082 91 G CA -0.272 44.792 45.100 -0.060 0.000 0.863 91 G HN 0.285 nan 8.290 nan 0.000 0.495 92 I N 1.336 121.867 120.570 -0.064 0.000 2.312 92 I HA 0.307 4.477 4.170 0.001 0.000 0.291 92 I C 1.727 177.792 176.117 -0.086 0.000 1.031 92 I CA 0.138 61.407 61.300 -0.051 0.000 1.293 92 I CB 1.353 39.330 38.000 -0.039 0.000 1.403 92 I HN 0.286 nan 8.210 nan 0.000 0.484 93 T N 0.257 114.731 114.554 -0.133 0.000 3.037 93 T HA 0.074 4.425 4.350 0.001 0.000 0.251 93 T C 0.601 175.084 174.700 -0.362 0.000 1.079 93 T CA 0.370 62.314 62.100 -0.260 0.000 1.067 93 T CB -0.270 68.393 68.868 -0.342 0.000 0.948 93 T HN 0.494 nan 8.240 nan 0.000 0.496 94 H N 0.996 120.022 119.070 -0.073 0.000 2.746 94 H HA 0.598 5.155 4.556 0.001 0.000 0.269 94 H C -1.078 174.194 175.328 -0.093 0.000 1.248 94 H CA -0.741 55.246 56.048 -0.102 0.000 1.258 94 H CB 0.671 30.431 29.762 -0.003 0.000 1.441 94 H HN 0.104 nan 8.280 nan 0.000 0.508 95 L N 4.291 125.445 121.223 -0.114 0.000 2.388 95 L HA 0.315 4.656 4.340 0.001 0.000 0.267 95 L C -1.685 175.102 176.870 -0.137 0.000 0.995 95 L CA -0.693 54.113 54.840 -0.057 0.000 0.864 95 L CB 0.083 42.114 42.059 -0.047 0.000 1.216 95 L HN 0.412 nan 8.230 nan 0.000 0.430 96 Y N 3.729 124.073 120.300 0.073 0.000 2.383 96 Y HA 0.562 5.113 4.550 0.001 0.000 0.344 96 Y C 0.415 176.351 175.900 0.060 0.000 0.986 96 Y CA -0.005 58.135 58.100 0.067 0.000 1.175 96 Y CB 0.970 39.477 38.460 0.079 0.000 1.152 96 Y HN 0.521 nan 8.280 nan 0.000 0.511 97 Q N 1.038 120.935 119.800 0.163 0.000 2.413 97 Q HA 0.553 4.893 4.340 0.001 0.000 0.276 97 Q C -0.066 175.996 176.000 0.104 0.000 1.099 97 Q CA -0.709 55.163 55.803 0.116 0.000 0.814 97 Q CB 2.313 31.095 28.738 0.073 0.000 1.379 97 Q HN 0.947 nan 8.270 nan 0.000 0.436 98 G N 2.177 111.029 108.800 0.087 0.000 2.401 98 G HA2 -0.180 3.781 3.960 0.001 0.000 0.283 98 G HA3 -0.180 3.781 3.960 0.001 0.000 0.283 98 G C -0.662 174.283 174.900 0.075 0.000 1.117 98 G CA -0.343 44.799 45.100 0.071 0.000 1.051 98 G HN 0.290 nan 8.290 nan 0.000 0.510 99 Q N 0.286 120.132 119.800 0.077 0.000 2.381 99 Q HA 0.530 4.871 4.340 0.001 0.000 0.263 99 Q C 1.219 177.249 176.000 0.050 0.000 1.030 99 Q CA 0.005 55.850 55.803 0.071 0.000 0.772 99 Q CB 1.553 30.343 28.738 0.088 0.000 1.232 99 Q HN 0.322 nan 8.270 nan 0.000 0.476 100 S N 2.003 117.725 115.700 0.037 0.000 2.380 100 S HA -0.039 4.432 4.470 0.001 0.000 0.213 100 S C 0.857 175.469 174.600 0.019 0.000 1.037 100 S CA 0.691 58.906 58.200 0.026 0.000 1.034 100 S CB -0.052 63.160 63.200 0.020 0.000 1.022 100 S HN 0.583 nan 8.310 nan 0.000 0.418 101 N N 1.520 120.228 118.700 0.013 0.000 2.453 101 N HA 0.113 4.854 4.740 0.001 0.000 0.253 101 N C 0.529 176.043 175.510 0.007 0.000 1.252 101 N CA 0.237 53.288 53.050 0.002 0.000 0.917 101 N CB 0.483 38.968 38.487 -0.004 0.000 1.117 101 N HN 0.312 nan 8.380 nan 0.000 0.442 102 K N 1.068 121.463 120.400 -0.008 0.000 2.354 102 K HA 0.197 4.518 4.320 0.001 0.000 0.194 102 K C 1.608 178.206 176.600 -0.004 0.000 1.038 102 K CA 0.025 56.312 56.287 0.000 0.000 1.052 102 K CB 0.358 32.854 32.500 -0.007 0.000 0.861 102 K HN 0.360 nan 8.250 nan 0.000 0.535 103 L N 0.982 122.196 121.223 -0.015 0.000 2.072 103 L HA -0.124 4.217 4.340 0.001 0.000 0.205 103 L C 2.106 179.007 176.870 0.052 0.000 1.079 103 L CA 0.770 55.632 54.840 0.037 0.000 0.752 103 L CB -0.202 41.855 42.059 -0.003 0.000 0.906 103 L HN 0.136 nan 8.230 nan 0.000 0.436 104 I N 0.255 120.823 120.570 -0.003 0.000 2.163 104 I HA -0.283 3.888 4.170 0.001 0.000 0.243 104 I C 2.821 178.873 176.117 -0.108 0.000 1.085 104 I CA 1.701 62.980 61.300 -0.035 0.000 1.347 104 I CB -1.389 36.599 38.000 -0.020 0.000 1.044 104 I HN 0.202 nan 8.210 nan 0.000 0.408 105 A N 0.474 123.202 122.820 -0.153 0.000 1.933 105 A HA -0.258 4.063 4.320 0.001 0.000 0.218 105 A C 2.353 179.663 177.584 -0.458 0.000 1.175 105 A CA 1.380 53.146 52.037 -0.452 0.000 0.628 105 A CB -1.107 17.679 19.000 -0.356 0.000 0.814 105 A HN 0.428 nan 8.150 nan 0.000 0.444 106 F N 0.887 120.661 119.950 -0.293 0.000 2.134 106 F HA -0.172 4.355 4.527 0.001 0.000 0.299 106 F C 2.529 178.225 175.800 -0.173 0.000 1.097 106 F CA 1.835 59.716 58.000 -0.199 0.000 1.264 106 F CB -0.069 38.849 39.000 -0.136 0.000 1.001 106 F HN 0.204 nan 8.300 nan 0.000 0.479 107 S N -0.225 115.306 115.700 -0.282 0.000 2.368 107 S HA -0.238 4.233 4.470 0.001 0.000 0.224 107 S C 1.542 175.980 174.600 -0.269 0.000 1.029 107 S CA 1.597 59.604 58.200 -0.322 0.000 0.988 107 S CB -0.484 62.628 63.200 -0.147 0.000 0.838 107 S HN 0.567 nan 8.310 nan 0.000 0.462 108 D N 1.003 121.269 120.400 -0.224 0.000 2.144 108 D HA -0.004 4.636 4.640 0.001 0.000 0.200 108 D C 1.870 178.121 176.300 -0.082 0.000 0.978 108 D CA 0.605 54.532 54.000 -0.121 0.000 0.833 108 D CB -0.164 40.603 40.800 -0.054 0.000 0.961 108 D HN 0.237 nan 8.370 nan 0.000 0.470 109 L N 0.017 121.127 121.223 -0.188 0.000 2.046 109 L HA -0.127 4.213 4.340 0.001 0.000 0.208 109 L C 2.226 178.998 176.870 -0.163 0.000 1.077 109 L CA 0.830 55.618 54.840 -0.087 0.000 0.747 109 L CB -0.149 41.846 42.059 -0.106 0.000 0.896 109 L HN 0.236 nan 8.230 nan 0.000 0.432 110 L N -1.074 119.974 121.223 -0.292 0.000 2.156 110 L HA -0.154 4.187 4.340 0.001 0.000 0.208 110 L C 2.587 179.357 176.870 -0.166 0.000 1.095 110 L CA 0.800 55.474 54.840 -0.275 0.000 0.770 110 L CB -0.538 41.263 42.059 -0.430 0.000 0.914 110 L HN 0.292 nan 8.230 nan 0.000 0.439 111 E N 0.495 120.612 120.200 -0.138 0.000 2.046 111 E HA -0.218 4.132 4.350 0.001 0.000 0.190 111 E C 2.042 178.618 176.600 -0.041 0.000 0.982 111 E CA 0.936 57.289 56.400 -0.078 0.000 0.800 111 E CB -0.040 29.624 29.700 -0.060 0.000 0.756 111 E HN 0.350 nan 8.360 nan 0.000 0.449 112 K N 0.442 120.831 120.400 -0.018 0.000 2.283 112 K HA -0.029 4.292 4.320 0.001 0.000 0.202 112 K C 1.647 178.250 176.600 0.006 0.000 1.048 112 K CA 0.595 56.895 56.287 0.022 0.000 0.948 112 K CB 0.202 32.755 32.500 0.088 0.000 0.742 112 K HN 0.068 nan 8.250 nan 0.000 0.458 113 L N -0.533 120.668 121.223 -0.038 0.000 2.966 113 L HA 0.287 4.628 4.340 0.001 0.000 0.262 113 L C 0.135 176.979 176.870 -0.043 0.000 1.165 113 L CA -0.005 54.809 54.840 -0.043 0.000 0.978 113 L CB 0.632 42.637 42.059 -0.090 0.000 1.337 113 L HN 0.056 nan 8.230 nan 0.000 0.563 114 A N 1.657 124.447 122.820 -0.050 0.000 2.415 114 A HA -0.212 4.108 4.320 0.001 0.000 0.292 114 A C -0.114 177.441 177.584 -0.048 0.000 1.452 114 A CA 0.807 52.815 52.037 -0.048 0.000 0.750 114 A CB -2.205 16.777 19.000 -0.030 0.000 1.099 114 A HN 0.395 nan 8.150 nan 0.000 0.391 115 I N 0.119 120.649 120.570 -0.066 0.000 2.436 115 I HA 0.568 4.739 4.170 0.001 0.000 0.289 115 I C 0.783 176.862 176.117 -0.062 0.000 1.010 115 I CA -0.292 60.976 61.300 -0.054 0.000 1.098 115 I CB 1.977 39.947 38.000 -0.051 0.000 1.266 115 I HN 0.641 nan 8.210 nan 0.000 0.434 116 A N 7.592 130.390 122.820 -0.036 0.000 2.425 116 A HA 0.343 4.663 4.320 0.001 0.000 0.242 116 A C -1.783 175.800 177.584 -0.002 0.000 1.077 116 A CA -0.853 51.168 52.037 -0.026 0.000 0.781 116 A CB -0.211 18.782 19.000 -0.012 0.000 1.020 116 A HN 0.579 nan 8.150 nan 0.000 0.494 117 P HA -0.161 nan 4.420 nan 0.000 0.218 117 P C 1.172 178.523 177.300 0.085 0.000 1.149 117 P CA 1.468 64.627 63.100 0.100 0.000 0.817 117 P CB 0.135 31.905 31.700 0.117 0.000 0.785 118 E N -0.875 119.352 120.200 0.045 0.000 2.427 118 E HA -0.093 4.258 4.350 0.001 0.000 0.196 118 E C 0.622 177.242 176.600 0.033 0.000 1.028 118 E CA 0.817 57.238 56.400 0.034 0.000 0.864 118 E CB -0.920 28.793 29.700 0.022 0.000 0.813 118 E HN 0.273 nan 8.360 nan 0.000 0.514 119 N N 1.072 119.792 118.700 0.033 0.000 2.313 119 N HA 0.109 4.850 4.740 0.001 0.000 0.207 119 N C -0.656 174.879 175.510 0.043 0.000 1.141 119 N CA 0.085 53.152 53.050 0.028 0.000 0.830 119 N CB 1.283 39.778 38.487 0.014 0.000 1.008 119 N HN -0.013 nan 8.380 nan 0.000 0.481 120 V N 0.620 120.576 119.914 0.071 0.000 2.540 120 V HA 0.667 4.787 4.120 0.001 0.000 0.302 120 V C -0.155 175.999 176.094 0.101 0.000 1.035 120 V CA -1.156 61.208 62.300 0.106 0.000 0.873 120 V CB 1.717 33.659 31.823 0.198 0.000 0.992 120 V HN 0.099 nan 8.190 nan 0.000 0.428 121 A N 4.173 127.050 122.820 0.095 0.000 2.325 121 A HA 0.865 5.185 4.320 0.001 0.000 0.333 121 A C -1.476 176.192 177.584 0.141 0.000 1.155 121 A CA -0.540 51.555 52.037 0.097 0.000 0.814 121 A CB 1.128 20.165 19.000 0.062 0.000 1.206 121 A HN 0.932 nan 8.150 nan 0.000 0.482 122 Y N 1.286 121.588 120.300 0.004 0.000 2.457 122 Y HA 0.542 5.092 4.550 0.001 0.000 0.343 122 Y C -1.153 174.762 175.900 0.024 0.000 0.994 122 Y CA -0.719 57.378 58.100 -0.006 0.000 1.031 122 Y CB 2.087 40.497 38.460 -0.084 0.000 1.246 122 Y HN 0.501 nan 8.280 nan 0.000 0.449 123 V N 5.739 125.536 119.914 -0.196 0.000 2.384 123 V HA 0.809 4.930 4.120 0.001 0.000 0.287 123 V C 0.178 176.258 176.094 -0.023 0.000 1.020 123 V CA -0.167 62.119 62.300 -0.024 0.000 0.850 123 V CB 0.893 32.689 31.823 -0.045 0.000 0.987 123 V HN 0.950 nan 8.190 nan 0.000 0.436 124 G N 2.322 111.258 108.800 0.227 0.000 2.714 124 G HA2 0.682 4.643 3.960 0.001 0.000 0.292 124 G HA3 0.682 4.643 3.960 0.001 0.000 0.292 124 G C -0.266 174.733 174.900 0.165 0.000 1.308 124 G CA 0.118 45.386 45.100 0.282 0.000 0.964 124 G HN 0.644 nan 8.290 nan 0.000 0.484 125 D N -1.794 118.694 120.400 0.148 0.000 2.410 125 D HA 0.103 4.743 4.640 0.001 0.000 0.275 125 D C -0.698 175.668 176.300 0.110 0.000 1.152 125 D CA 0.092 54.155 54.000 0.106 0.000 0.825 125 D CB 1.010 41.857 40.800 0.078 0.000 1.312 125 D HN 0.256 nan 8.370 nan 0.000 0.532 126 D N -0.069 120.394 120.400 0.105 0.000 2.592 126 D HA 0.354 4.994 4.640 0.001 0.000 0.263 126 D C 1.349 177.675 176.300 0.042 0.000 1.132 126 D CA -0.671 53.361 54.000 0.054 0.000 0.996 126 D CB 2.143 42.956 40.800 0.022 0.000 1.442 126 D HN -0.153 nan 8.370 nan 0.000 0.486 127 L N 1.023 122.222 121.223 -0.041 0.000 2.275 127 L HA -0.073 4.267 4.340 0.001 0.000 0.215 127 L C 2.142 179.040 176.870 0.046 0.000 1.119 127 L CA 0.812 55.644 54.840 -0.013 0.000 0.790 127 L CB -0.463 41.536 42.059 -0.101 0.000 0.919 127 L HN 0.505 nan 8.230 nan 0.000 0.443 128 I N -3.483 117.102 120.570 0.025 0.000 2.756 128 I HA -0.153 4.018 4.170 0.001 0.000 0.262 128 I C 1.522 177.653 176.117 0.023 0.000 1.225 128 I CA 1.101 62.416 61.300 0.026 0.000 1.472 128 I CB -0.456 37.556 38.000 0.020 0.000 1.094 128 I HN 0.082 nan 8.210 nan 0.000 0.454 129 D N 0.621 121.057 120.400 0.060 0.000 2.277 129 D HA -0.153 4.487 4.640 0.001 0.000 0.208 129 D C 1.677 177.897 176.300 -0.132 0.000 0.962 129 D CA 0.759 54.765 54.000 0.011 0.000 0.865 129 D CB -0.268 40.657 40.800 0.207 0.000 0.939 129 D HN 0.657 nan 8.370 nan 0.000 0.510 130 W N 2.018 123.215 121.300 -0.172 0.000 2.354 130 W HA -0.118 4.542 4.660 0.000 0.000 0.315 130 W C -1.198 175.179 176.519 -0.236 0.000 1.206 130 W CA 0.922 58.159 57.345 -0.180 0.000 1.290 130 W CB -1.075 28.321 29.460 -0.106 0.000 1.152 130 W HN 0.005 nan 8.180 nan 0.000 0.489 131 P HA -0.209 nan 4.420 nan 0.000 0.217 131 P C 1.706 178.617 177.300 -0.648 0.000 1.148 131 P CA 1.984 64.791 63.100 -0.488 0.000 0.828 131 P CB -0.239 31.323 31.700 -0.230 0.000 0.783 132 V N -1.521 117.958 119.914 -0.726 0.000 2.407 132 V HA -0.157 3.964 4.120 0.001 0.000 0.245 132 V C 2.313 177.793 176.094 -1.025 0.000 1.041 132 V CA 1.606 63.324 62.300 -0.970 0.000 1.040 132 V CB -1.072 30.119 31.823 -1.055 0.000 0.671 132 V HN 0.082 nan 8.190 nan 0.000 0.455 133 M N -0.246 118.748 119.600 -1.010 0.000 2.279 133 M HA -0.190 4.291 4.480 0.001 0.000 0.264 133 M C 2.161 177.882 176.300 -0.965 0.000 1.062 133 M CA 1.618 56.442 55.300 -0.793 0.000 1.099 133 M CB -0.398 31.932 32.600 -0.449 0.000 1.394 133 M HN 0.383 nan 8.290 nan 0.000 0.426 134 E N 0.871 120.218 120.200 -1.420 0.000 2.110 134 E HA -0.188 4.162 4.350 0.001 0.000 0.193 134 E C 1.549 177.841 176.600 -0.513 0.000 0.988 134 E CA 1.126 56.852 56.400 -1.123 0.000 0.804 134 E CB 0.217 29.297 29.700 -1.032 0.000 0.745 134 E HN 0.467 nan 8.360 nan 0.000 0.458 135 K N 0.279 120.393 120.400 -0.478 0.000 2.356 135 K HA 0.056 4.376 4.320 0.001 0.000 0.195 135 K C 0.807 177.326 176.600 -0.135 0.000 1.037 135 K CA 0.245 56.386 56.287 -0.243 0.000 1.014 135 K CB 0.877 33.276 32.500 -0.168 0.000 0.815 135 K HN 0.053 nan 8.250 nan 0.000 0.507 136 V N -2.110 117.677 119.914 -0.211 0.000 3.214 136 V HA 0.308 4.429 4.120 0.001 0.000 0.306 136 V C 1.409 177.494 176.094 -0.015 0.000 1.078 136 V CA -0.122 62.143 62.300 -0.059 0.000 1.077 136 V CB 0.919 32.700 31.823 -0.070 0.000 1.121 136 V HN 0.154 nan 8.190 nan 0.000 0.468 137 G N 0.478 109.297 108.800 0.031 0.000 2.404 137 G HA2 0.029 3.989 3.960 0.001 0.000 0.214 137 G HA3 0.029 3.989 3.960 0.001 0.000 0.214 137 G C 0.356 175.277 174.900 0.035 0.000 1.189 137 G CA 0.954 46.073 45.100 0.031 0.000 0.789 137 G HN 0.728 nan 8.290 nan 0.000 0.533 138 L N 1.933 123.184 121.223 0.047 0.000 2.342 138 L HA 0.566 4.907 4.340 0.001 0.000 0.276 138 L C -0.074 176.851 176.870 0.091 0.000 0.997 138 L CA -0.828 54.051 54.840 0.065 0.000 0.838 138 L CB 1.895 43.984 42.059 0.052 0.000 1.224 138 L HN 0.101 nan 8.230 nan 0.000 0.416 139 S N 4.244 120.010 115.700 0.110 0.000 2.457 139 S HA 0.823 5.294 4.470 0.001 0.000 0.289 139 S C -0.449 174.273 174.600 0.204 0.000 1.163 139 S CA -0.689 57.599 58.200 0.148 0.000 1.078 139 S CB 1.398 64.683 63.200 0.142 0.000 0.987 139 S HN 0.386 nan 8.310 nan 0.000 0.482 140 V N 1.981 122.028 119.914 0.221 0.000 2.604 140 V HA 0.849 4.969 4.120 0.001 0.000 0.305 140 V C 0.096 176.295 176.094 0.176 0.000 1.043 140 V CA -0.789 61.637 62.300 0.211 0.000 0.888 140 V CB 1.440 33.390 31.823 0.212 0.000 0.995 140 V HN 1.185 nan 8.190 nan 0.000 0.429 141 A N 3.683 126.565 122.820 0.103 0.000 2.343 141 A HA 0.848 5.168 4.320 0.001 0.000 0.316 141 A C -0.259 177.324 177.584 -0.001 0.000 1.104 141 A CA -0.629 51.448 52.037 0.068 0.000 0.768 141 A CB 1.613 20.644 19.000 0.052 0.000 1.213 141 A HN 1.425 nan 8.150 nan 0.000 0.456 142 V N 0.733 120.655 119.914 0.014 0.000 2.963 142 V HA 0.479 4.599 4.120 0.001 0.000 0.306 142 V C 1.481 177.550 176.094 -0.041 0.000 1.077 142 V CA 0.353 62.644 62.300 -0.016 0.000 1.124 142 V CB 0.162 31.989 31.823 0.007 0.000 0.987 142 V HN 1.571 nan 8.190 nan 0.000 0.487 143 A N 2.648 125.432 122.820 -0.059 0.000 1.903 143 A HA -0.208 4.112 4.320 0.001 0.000 0.219 143 A C 1.518 179.077 177.584 -0.042 0.000 1.191 143 A CA 2.143 54.143 52.037 -0.061 0.000 0.638 143 A CB -0.878 18.092 19.000 -0.050 0.000 0.823 143 A HN 1.223 nan 8.150 nan 0.000 0.451 144 D N -0.605 119.780 120.400 -0.024 0.000 2.587 144 D HA 0.500 5.140 4.640 0.001 0.000 0.233 144 D C 0.344 176.641 176.300 -0.005 0.000 1.213 144 D CA 0.319 54.308 54.000 -0.019 0.000 0.827 144 D CB -0.631 40.162 40.800 -0.012 0.000 1.006 144 D HN 0.421 nan 8.370 nan 0.000 0.490 145 A N 0.374 123.195 122.820 0.001 0.000 2.327 145 A HA 0.127 4.448 4.320 0.001 0.000 0.255 145 A C 0.393 177.999 177.584 0.037 0.000 1.099 145 A CA -0.439 51.619 52.037 0.036 0.000 0.801 145 A CB 0.026 19.053 19.000 0.044 0.000 1.062 145 A HN 0.515 nan 8.150 nan 0.000 0.496 146 H N 0.934 119.997 119.070 -0.011 0.000 3.034 146 H HA 0.011 4.567 4.556 0.001 0.000 0.324 146 H C -1.507 173.799 175.328 -0.037 0.000 1.015 146 H CA -0.690 55.346 56.048 -0.021 0.000 1.429 146 H CB 0.766 30.518 29.762 -0.016 0.000 1.429 146 H HN 0.249 nan 8.280 nan 0.000 0.585 147 P HA -0.191 nan 4.420 nan 0.000 0.218 147 P C 1.623 178.865 177.300 -0.096 0.000 1.150 147 P CA 1.240 64.201 63.100 -0.233 0.000 0.841 147 P CB 0.165 31.673 31.700 -0.320 0.000 0.784 148 L N -2.402 118.848 121.223 0.045 0.000 2.341 148 L HA -0.041 4.300 4.340 0.001 0.000 0.214 148 L C 2.187 179.027 176.870 -0.051 0.000 1.115 148 L CA 0.355 55.219 54.840 0.042 0.000 0.820 148 L CB -0.462 41.669 42.059 0.120 0.000 0.944 148 L HN -0.001 nan 8.230 nan 0.000 0.452 149 L N -0.133 121.090 121.223 0.000 0.000 2.127 149 L HA -0.048 4.293 4.340 0.001 0.000 0.203 149 L C 2.239 179.053 176.870 -0.095 0.000 1.080 149 L CA 1.411 56.209 54.840 -0.070 0.000 0.768 149 L CB -0.170 41.914 42.059 0.041 0.000 0.924 149 L HN 0.050 nan 8.230 nan 0.000 0.444 150 I N 0.614 121.150 120.570 -0.056 0.000 2.113 150 I HA -0.288 3.882 4.170 0.001 0.000 0.242 150 I C -0.378 175.690 176.117 -0.081 0.000 1.064 150 I CA 1.717 62.981 61.300 -0.061 0.000 1.320 150 I CB -1.620 36.342 38.000 -0.064 0.000 1.028 150 I HN 0.301 nan 8.210 nan 0.000 0.406 151 P HA -0.059 nan 4.420 nan 0.000 0.233 151 P C 1.209 178.434 177.300 -0.125 0.000 1.167 151 P CA 1.110 64.150 63.100 -0.101 0.000 0.770 151 P CB -0.044 31.594 31.700 -0.103 0.000 0.837 152 R N -0.490 119.878 120.500 -0.220 0.000 2.173 152 R HA 0.261 4.601 4.340 0.001 0.000 0.208 152 R C 1.034 177.314 176.300 -0.034 0.000 1.035 152 R CA 0.126 56.021 56.100 -0.343 0.000 1.004 152 R CB -0.265 29.397 30.300 -1.064 0.000 0.917 152 R HN 0.104 nan 8.270 nan 0.000 0.462 153 A N 1.428 124.278 122.820 0.050 0.000 2.407 153 A HA 0.049 4.370 4.320 0.001 0.000 0.248 153 A C 0.237 177.911 177.584 0.151 0.000 1.082 153 A CA -0.454 51.698 52.037 0.191 0.000 0.785 153 A CB 0.415 19.506 19.000 0.151 0.000 1.020 153 A HN 0.043 nan 8.150 nan 0.000 0.489 154 D N -0.669 119.842 120.400 0.185 0.000 2.117 154 D HA -0.080 4.560 4.640 0.001 0.000 0.197 154 D C -0.103 176.322 176.300 0.207 0.000 0.987 154 D CA 2.076 56.175 54.000 0.165 0.000 0.829 154 D CB -0.037 40.854 40.800 0.152 0.000 0.961 154 D HN 0.560 nan 8.370 nan 0.000 0.460 155 Y N -0.099 120.237 120.300 0.059 0.000 2.477 155 Y HA 0.411 4.961 4.550 0.001 0.000 0.347 155 Y C -1.264 174.657 175.900 0.034 0.000 0.981 155 Y CA -1.043 57.081 58.100 0.039 0.000 1.033 155 Y CB 1.719 40.197 38.460 0.030 0.000 1.245 155 Y HN -0.391 nan 8.280 nan 0.000 0.455 156 V N 5.397 124.895 119.914 -0.693 0.000 2.378 156 V HA 0.294 4.415 4.120 0.001 0.000 0.288 156 V C -0.069 175.490 176.094 -0.891 0.000 1.016 156 V CA -0.691 61.273 62.300 -0.561 0.000 0.840 156 V CB 1.375 33.025 31.823 -0.289 0.000 0.994 156 V HN 0.910 nan 8.190 nan 0.000 0.431 157 T N 2.553 116.776 114.554 -0.551 0.000 2.903 157 T HA 0.175 4.525 4.350 0.001 0.000 0.314 157 T C 1.023 175.586 174.700 -0.229 0.000 1.078 157 T CA -0.142 61.752 62.100 -0.343 0.000 1.114 157 T CB 0.956 69.753 68.868 -0.119 0.000 0.987 157 T HN 0.520 nan 8.240 nan 0.000 0.548 158 R N 0.725 121.139 120.500 -0.143 0.000 2.161 158 R HA 0.282 4.623 4.340 0.001 0.000 0.213 158 R C 0.584 176.871 176.300 -0.021 0.000 1.055 158 R CA 0.540 56.612 56.100 -0.046 0.000 0.996 158 R CB -0.100 30.238 30.300 0.064 0.000 0.901 158 R HN 0.618 nan 8.270 nan 0.000 0.456 159 I N 0.408 120.950 120.570 -0.047 0.000 2.488 159 I HA 0.339 4.509 4.170 0.001 0.000 0.299 159 I C 0.603 176.710 176.117 -0.016 0.000 0.984 159 I CA -1.370 59.925 61.300 -0.007 0.000 1.250 159 I CB 1.027 39.032 38.000 0.009 0.000 1.389 159 I HN 0.032 nan 8.210 nan 0.000 0.488 160 A N 3.532 126.354 122.820 0.004 0.000 2.272 160 A HA 0.608 4.928 4.320 0.001 0.000 0.275 160 A C 0.672 178.263 177.584 0.012 0.000 1.096 160 A CA -0.162 51.877 52.037 0.004 0.000 0.822 160 A CB -0.024 18.981 19.000 0.008 0.000 1.088 160 A HN 0.894 nan 8.150 nan 0.000 0.495 161 G N -1.056 107.753 108.800 0.014 0.000 2.305 161 G HA2 0.491 4.451 3.960 0.001 0.000 0.243 161 G HA3 0.491 4.451 3.960 0.001 0.000 0.243 161 G C 1.186 176.103 174.900 0.029 0.000 1.288 161 G CA 0.575 45.689 45.100 0.024 0.000 0.901 161 G HN 2.291 nan 8.290 nan 0.000 0.516 162 G N 1.957 110.782 108.800 0.041 0.000 2.168 162 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 162 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 162 G C 1.219 176.148 174.900 0.048 0.000 0.997 162 G CA 0.644 45.772 45.100 0.047 0.000 0.708 162 G HN 0.701 nan 8.290 nan 0.000 0.520 163 R N -0.769 119.758 120.500 0.046 0.000 2.509 163 R HA 0.397 4.737 4.340 0.001 0.000 0.297 163 R C 1.625 177.960 176.300 0.059 0.000 0.951 163 R CA 0.967 57.095 56.100 0.048 0.000 1.103 163 R CB 0.665 30.988 30.300 0.038 0.000 1.283 163 R HN 1.310 nan 8.270 nan 0.000 0.534 164 G N -0.028 108.807 108.800 0.059 0.000 2.174 164 G HA2 -0.173 3.788 3.960 0.001 0.000 0.140 164 G HA3 -0.173 3.788 3.960 0.001 0.000 0.140 164 G C 0.842 175.762 174.900 0.032 0.000 1.031 164 G CA 0.144 45.285 45.100 0.069 0.000 0.728 164 G HN 0.272 nan 8.290 nan 0.000 0.496 165 A N -0.045 122.782 122.820 0.012 0.000 1.933 165 A HA 0.275 4.596 4.320 0.001 0.000 0.218 165 A C 2.511 180.089 177.584 -0.010 0.000 1.175 165 A CA 2.480 54.503 52.037 -0.024 0.000 0.628 165 A CB -0.357 18.639 19.000 -0.008 0.000 0.814 165 A HN 1.026 nan 8.150 nan 0.000 0.444 166 V N 0.047 119.974 119.914 0.022 0.000 2.427 166 V HA -0.218 3.903 4.120 0.001 0.000 0.248 166 V C 2.643 178.761 176.094 0.040 0.000 1.051 166 V CA 2.246 64.564 62.300 0.031 0.000 1.048 166 V CB -0.815 31.034 31.823 0.044 0.000 0.666 166 V HN 0.643 nan 8.190 nan 0.000 0.456 167 R N 0.968 121.504 120.500 0.060 0.000 2.081 167 R HA -0.202 4.139 4.340 0.001 0.000 0.235 167 R C 2.223 178.570 176.300 0.078 0.000 1.131 167 R CA 2.197 58.358 56.100 0.102 0.000 0.960 167 R CB -0.648 29.739 30.300 0.145 0.000 0.856 167 R HN 0.659 nan 8.270 nan 0.000 0.436 168 E N -0.623 119.542 120.200 -0.058 0.000 2.085 168 E HA -0.159 4.191 4.350 0.001 0.000 0.194 168 E C 1.673 178.214 176.600 -0.097 0.000 0.994 168 E CA 1.799 58.014 56.400 -0.308 0.000 0.801 168 E CB 0.054 29.345 29.700 -0.682 0.000 0.743 168 E HN 0.238 nan 8.360 nan 0.000 0.453 169 V N 0.522 120.419 119.914 -0.028 0.000 2.307 169 V HA -0.310 3.810 4.120 0.001 0.000 0.245 169 V C 2.603 178.698 176.094 0.001 0.000 1.045 169 V CA 1.583 63.881 62.300 -0.004 0.000 1.024 169 V CB -0.623 31.219 31.823 0.032 0.000 0.651 169 V HN 0.531 nan 8.190 nan 0.000 0.449 170 C N 0.339 119.656 119.300 0.027 0.000 2.413 170 C HA -0.196 4.265 4.460 0.001 0.000 0.277 170 C C 2.593 177.617 174.990 0.056 0.000 1.228 170 C CA 1.135 60.177 59.018 0.041 0.000 1.731 170 C CB -1.128 26.649 27.740 0.061 0.000 2.042 170 C HN 0.576 nan 8.230 nan 0.000 0.468 171 D N 0.381 120.838 120.400 0.096 0.000 2.158 171 D HA -0.122 4.518 4.640 0.001 0.000 0.197 171 D C 1.865 178.215 176.300 0.083 0.000 0.995 171 D CA 0.942 55.022 54.000 0.133 0.000 0.846 171 D CB -0.481 40.477 40.800 0.265 0.000 0.941 171 D HN 0.359 nan 8.370 nan 0.000 0.456 172 L N 0.352 121.592 121.223 0.028 0.000 2.027 172 L HA -0.063 4.277 4.340 0.001 0.000 0.206 172 L C 2.148 178.996 176.870 -0.037 0.000 1.074 172 L CA 1.339 56.154 54.840 -0.043 0.000 0.745 172 L CB -0.490 41.460 42.059 -0.181 0.000 0.898 172 L HN 0.024 nan 8.230 nan 0.000 0.433 173 L N -1.260 119.948 121.223 -0.025 0.000 2.083 173 L HA -0.232 4.108 4.340 0.001 0.000 0.209 173 L C 2.493 179.363 176.870 -0.000 0.000 1.083 173 L CA 1.208 56.039 54.840 -0.015 0.000 0.752 173 L CB -0.672 41.384 42.059 -0.006 0.000 0.899 173 L HN 0.317 nan 8.230 nan 0.000 0.433 174 L N -0.719 120.512 121.223 0.014 0.000 2.027 174 L HA -0.224 4.117 4.340 0.001 0.000 0.206 174 L C 2.594 179.475 176.870 0.018 0.000 1.074 174 L CA 0.808 55.660 54.840 0.020 0.000 0.745 174 L CB -0.588 41.493 42.059 0.036 0.000 0.898 174 L HN 0.217 nan 8.230 nan 0.000 0.433 175 L N 0.583 121.820 121.223 0.023 0.000 1.989 175 L HA -0.184 4.156 4.340 0.001 0.000 0.211 175 L C 2.669 179.543 176.870 0.007 0.000 1.071 175 L CA 2.133 56.984 54.840 0.019 0.000 0.749 175 L CB -0.767 41.307 42.059 0.026 0.000 0.890 175 L HN 0.159 nan 8.230 nan 0.000 0.431 176 A N -1.229 121.589 122.820 -0.004 0.000 1.940 176 A HA -0.258 4.063 4.320 0.001 0.000 0.219 176 A C 2.121 179.704 177.584 -0.003 0.000 1.176 176 A CA 1.992 54.023 52.037 -0.009 0.000 0.631 176 A CB -0.585 18.401 19.000 -0.023 0.000 0.814 176 A HN 0.735 nan 8.150 nan 0.000 0.446 177 Q N -1.575 118.225 119.800 -0.001 0.000 2.360 177 Q HA 0.292 4.633 4.340 0.001 0.000 0.202 177 Q C 0.884 176.886 176.000 0.004 0.000 0.915 177 Q CA 0.218 56.022 55.803 0.002 0.000 0.943 177 Q CB 0.198 28.937 28.738 0.002 0.000 1.064 177 Q HN 0.833 nan 8.270 nan 0.000 0.511 178 G N 2.034 110.837 108.800 0.007 0.000 2.273 178 G HA2 -0.316 3.645 3.960 0.001 0.000 0.280 178 G HA3 -0.316 3.645 3.960 0.001 0.000 0.280 178 G C 0.413 175.319 174.900 0.010 0.000 1.047 178 G CA 0.702 45.807 45.100 0.008 0.000 0.869 178 G HN 0.341 nan 8.290 nan 0.000 0.502 179 K N -1.222 119.185 120.400 0.012 0.000 2.402 179 K HA 0.356 4.677 4.320 0.001 0.000 0.204 179 K C 2.151 178.762 176.600 0.019 0.000 1.056 179 K CA -0.036 56.258 56.287 0.011 0.000 1.069 179 K CB 0.358 32.862 32.500 0.007 0.000 0.888 179 K HN 0.261 nan 8.250 nan 0.000 0.546 180 L N 2.004 123.243 121.223 0.026 0.000 1.994 180 L HA -0.186 4.154 4.340 0.001 0.000 0.208 180 L C 1.220 178.117 176.870 0.045 0.000 1.071 180 L CA 2.099 56.964 54.840 0.041 0.000 0.745 180 L CB -0.233 41.853 42.059 0.044 0.000 0.892 180 L HN 0.094 nan 8.230 nan 0.000 0.431 181 D N -0.395 120.025 120.400 0.033 0.000 2.149 181 D HA -0.173 4.467 4.640 0.001 0.000 0.198 181 D C 2.006 178.326 176.300 0.033 0.000 0.990 181 D CA 1.350 55.368 54.000 0.031 0.000 0.839 181 D CB -0.130 40.683 40.800 0.021 0.000 0.948 181 D HN 0.459 nan 8.370 nan 0.000 0.460 182 E N 0.233 120.448 120.200 0.025 0.000 2.400 182 E HA 0.165 4.515 4.350 0.001 0.000 0.195 182 E C 0.636 177.246 176.600 0.017 0.000 1.012 182 E CA -0.014 56.397 56.400 0.019 0.000 0.875 182 E CB -0.094 29.612 29.700 0.011 0.000 0.859 182 E HN 0.134 nan 8.360 nan 0.000 0.498 183 A N 2.443 125.275 122.820 0.020 0.000 2.548 183 A HA 0.053 4.374 4.320 0.001 0.000 0.247 183 A C 0.208 177.785 177.584 -0.012 0.000 1.067 183 A CA 0.338 52.375 52.037 -0.000 0.000 0.757 183 A CB 0.138 19.143 19.000 0.009 0.000 0.996 183 A HN -0.192 nan 8.150 nan 0.000 0.504 184 K N 2.013 122.373 120.400 -0.067 0.000 2.323 184 K HA 0.633 4.953 4.320 0.001 0.000 0.259 184 K C 0.230 176.669 176.600 -0.267 0.000 0.947 184 K CA 0.022 56.247 56.287 -0.104 0.000 0.819 184 K CB 1.919 34.389 32.500 -0.049 0.000 1.109 184 K HN 0.875 nan 8.250 nan 0.000 0.429 185 G N 1.419 109.884 108.800 -0.558 0.000 3.015 185 G HA2 0.571 4.531 3.960 0.001 0.000 0.281 185 G HA3 0.571 4.531 3.960 0.001 0.000 0.281 185 G C -1.407 173.198 174.900 -0.493 0.000 1.386 185 G CA -0.478 44.153 45.100 -0.782 0.000 0.959 185 G HN 0.333 nan 8.290 nan 0.000 0.522 186 Q N -0.382 119.266 119.800 -0.253 0.000 2.321 186 Q HA 0.549 4.889 4.340 0.001 0.000 0.270 186 Q C -0.389 175.768 176.000 0.261 0.000 1.032 186 Q CA -0.452 55.400 55.803 0.081 0.000 0.784 186 Q CB 2.190 30.942 28.738 0.022 0.000 1.264 186 Q HN 0.391 nan 8.270 nan 0.000 0.448 187 S N 3.471 119.393 115.700 0.369 0.000 3.919 187 S HA 0.443 4.913 4.470 0.001 0.000 0.245 187 S C -0.340 174.337 174.600 0.129 0.000 1.344 187 S CA -0.215 58.136 58.200 0.252 0.000 0.896 187 S CB -1.031 62.233 63.200 0.107 0.000 1.557 187 S HN 0.515 nan 8.310 nan 0.000 0.468 188 I N 0.000 120.636 120.570 0.110 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.339 61.300 0.064 0.000 1.566 188 I CB 0.000 38.025 38.000 0.041 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494