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 3frl_1_A DATA FIRST_RESID 24 DATA SEQUENCE GGLPSLKSSF VLSEDTXXXX XXTVKTLLPY GSVINYYGYV KPGQAPDGLV DATA SEQUENCE DGNKKAYYLY VWIPAVIAEX GVRXISPTGE IGEPGDGDLV SDAFKAATPE DATA SEQUENCE EKSXPHWFDT WIRVERXSAI XPDQIAKAAK AKPVQKXXXX DDGDDTYKEE DATA SEQUENCE RHNKYNSLTR IKIPNPPKSF DDLKNIDTKK LLVRGLYRIS FTTYKPGEVK DATA SEQUENCE GSFVASVGLL FPPGIPGVSP LIHSNPEELQ KQAIAAEESL K 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G C 0.000 174.918 174.900 0.030 0.000 0.946 24 G CA 0.000 45.112 45.100 0.020 0.000 0.502 25 G N -0.087 108.738 108.800 0.041 0.000 2.645 25 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.239 25 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.239 25 G C -0.064 174.876 174.900 0.067 0.000 1.331 25 G CA -0.074 45.065 45.100 0.065 0.000 0.890 25 G HN 0.912 nan 8.290 nan 0.000 0.572 26 L N 0.952 122.219 121.223 0.074 0.000 2.375 26 L HA 0.524 4.864 4.340 -0.000 0.000 0.268 26 L C -1.525 175.372 176.870 0.045 0.000 1.058 26 L CA -1.848 53.028 54.840 0.060 0.000 0.803 26 L CB 0.948 43.038 42.059 0.053 0.000 1.212 26 L HN 0.464 nan 8.230 nan 0.000 0.451 27 P HA 0.020 nan 4.420 nan 0.000 0.269 27 P C -0.460 176.863 177.300 0.038 0.000 1.209 27 P CA -0.243 62.879 63.100 0.035 0.000 0.776 27 P CB 0.588 32.309 31.700 0.036 0.000 0.876 28 S N 1.746 117.466 115.700 0.034 0.000 2.546 28 S HA 0.027 4.497 4.470 -0.000 0.000 0.290 28 S C -0.048 174.583 174.600 0.052 0.000 1.290 28 S CA -0.497 57.725 58.200 0.037 0.000 1.069 28 S CB -0.397 62.815 63.200 0.020 0.000 0.846 28 S HN 0.349 nan 8.310 nan 0.000 0.495 29 L N 5.304 126.579 121.223 0.087 0.000 2.278 29 L HA 0.514 4.854 4.340 -0.000 0.000 0.287 29 L C -0.409 176.555 176.870 0.156 0.000 1.072 29 L CA 0.130 55.064 54.840 0.156 0.000 0.819 29 L CB 0.606 42.788 42.059 0.205 0.000 1.176 29 L HN 0.576 nan 8.230 nan 0.000 0.435 30 K N 2.606 123.044 120.400 0.063 0.000 2.185 30 K HA 0.482 4.802 4.320 -0.000 0.000 0.269 30 K C 0.040 176.396 176.600 -0.408 0.000 0.987 30 K CA -0.283 55.914 56.287 -0.150 0.000 0.865 30 K CB 1.451 33.905 32.500 -0.078 0.000 1.090 30 K HN 0.687 nan 8.250 nan 0.000 0.450 31 S N 0.499 115.701 115.700 -0.831 0.000 2.641 31 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 31 S C 1.090 175.542 174.600 -0.246 0.000 1.257 31 S CA 0.188 57.926 58.200 -0.770 0.000 0.983 31 S CB 0.927 63.724 63.200 -0.672 0.000 0.990 31 S HN 0.565 nan 8.310 nan 0.000 0.572 32 S N -0.716 114.897 115.700 -0.145 0.000 2.527 32 S HA 0.179 4.649 4.470 -0.000 0.000 0.222 32 S C 0.097 174.531 174.600 -0.277 0.000 0.985 32 S CA -0.387 57.693 58.200 -0.199 0.000 0.921 32 S CB -0.829 62.217 63.200 -0.257 0.000 0.772 32 S HN 0.550 nan 8.310 nan 0.000 0.529 33 F N 2.511 122.398 119.950 -0.105 0.000 2.506 33 F HA 0.313 4.840 4.527 -0.000 0.000 0.371 33 F C 0.324 176.079 175.800 -0.075 0.000 1.078 33 F CA -0.588 57.376 58.000 -0.060 0.000 1.195 33 F CB 0.634 39.612 39.000 -0.037 0.000 1.099 33 F HN -0.127 nan 8.300 nan 0.000 0.548 34 V N 6.410 126.375 119.914 0.084 0.000 2.405 34 V HA -0.045 4.075 4.120 -0.000 0.000 0.264 34 V C 0.885 177.024 176.094 0.074 0.000 1.048 34 V CA -0.170 62.156 62.300 0.043 0.000 0.966 34 V CB 0.875 32.709 31.823 0.018 0.000 1.015 34 V HN 0.708 nan 8.190 nan 0.000 0.477 35 L N 5.000 126.244 121.223 0.035 0.000 2.095 35 L HA 0.184 4.524 4.340 -0.000 0.000 0.204 35 L C 1.081 177.969 176.870 0.031 0.000 1.080 35 L CA 1.605 56.463 54.840 0.030 0.000 0.759 35 L CB 0.195 42.246 42.059 -0.014 0.000 0.914 35 L HN 0.661 nan 8.230 nan 0.000 0.439 36 S N -1.757 113.953 115.700 0.017 0.000 2.588 36 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 36 S C -1.431 173.174 174.600 0.009 0.000 1.130 36 S CA -0.567 57.641 58.200 0.013 0.000 0.855 36 S CB 2.027 65.231 63.200 0.006 0.000 1.116 36 S HN 0.173 nan 8.310 nan 0.000 0.472 37 E N 1.723 121.928 120.200 0.009 0.000 2.291 37 E HA 0.569 4.919 4.350 -0.000 0.000 0.276 37 E C -2.270 174.333 176.600 0.004 0.000 0.896 37 E CA -0.480 55.923 56.400 0.006 0.000 0.774 37 E CB 1.041 30.745 29.700 0.008 0.000 1.227 37 E HN 0.607 nan 8.360 nan 0.000 0.413 38 D N 1.801 122.202 120.400 0.002 0.000 2.720 38 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 38 D C -0.253 176.046 176.300 -0.001 0.000 1.218 38 D CA -0.148 53.853 54.000 0.001 0.000 0.748 38 D CB 0.388 41.189 40.800 0.002 0.000 1.387 38 D HN 0.482 nan 8.370 nan 0.000 0.438 47 V N 5.284 125.195 119.914 -0.004 0.000 2.888 47 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 47 V C -0.837 175.254 176.094 -0.005 0.000 1.114 47 V CA -0.989 61.308 62.300 -0.005 0.000 0.940 47 V CB 2.381 34.200 31.823 -0.006 0.000 1.021 47 V HN 0.881 nan 8.190 nan 0.000 0.426 48 K N 1.255 121.650 120.400 -0.008 0.000 2.207 48 K HA 0.722 5.042 4.320 -0.000 0.000 0.255 48 K C -0.957 175.636 176.600 -0.012 0.000 0.941 48 K CA -0.505 55.777 56.287 -0.008 0.000 0.825 48 K CB 2.079 34.573 32.500 -0.010 0.000 1.119 48 K HN 0.503 nan 8.250 nan 0.000 0.430 49 T N 3.674 118.222 114.554 -0.010 0.000 2.758 49 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 49 T C 0.074 174.760 174.700 -0.024 0.000 0.981 49 T CA -0.690 61.400 62.100 -0.016 0.000 0.965 49 T CB 0.421 69.282 68.868 -0.012 0.000 0.927 49 T HN 0.379 nan 8.240 nan 0.000 0.448 50 L N 3.324 124.524 121.223 -0.039 0.000 2.350 50 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 50 L C 0.176 176.992 176.870 -0.091 0.000 1.099 50 L CA -1.135 53.668 54.840 -0.061 0.000 0.808 50 L CB 0.737 42.750 42.059 -0.076 0.000 1.149 50 L HN 0.419 nan 8.230 nan 0.000 0.442 51 L N 5.959 127.112 121.223 -0.117 0.000 2.418 51 L HA 0.297 4.637 4.340 -0.000 0.000 0.274 51 L C -2.245 174.462 176.870 -0.272 0.000 1.135 51 L CA -1.093 53.624 54.840 -0.204 0.000 0.870 51 L CB 0.129 42.009 42.059 -0.300 0.000 1.154 51 L HN 0.270 nan 8.230 nan 0.000 0.462 52 P HA 0.073 nan 4.420 nan 0.000 0.272 52 P C -1.342 175.810 177.300 -0.247 0.000 1.223 52 P CA 0.014 62.991 63.100 -0.205 0.000 0.784 52 P CB 0.155 31.806 31.700 -0.082 0.000 0.923 53 Y N -0.019 120.257 120.300 -0.041 0.000 2.511 53 Y HA 0.196 4.746 4.550 -0.000 0.000 0.332 53 Y C 2.133 178.030 175.900 -0.006 0.000 1.177 53 Y CA 0.943 59.028 58.100 -0.025 0.000 1.422 53 Y CB -0.335 38.121 38.460 -0.007 0.000 1.271 53 Y HN 0.494 nan 8.280 nan 0.000 0.550 54 G N 0.879 109.790 108.800 0.185 0.000 2.430 54 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.216 54 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.216 54 G C -0.010 174.984 174.900 0.156 0.000 1.146 54 G CA 0.156 45.340 45.100 0.140 0.000 0.793 54 G HN 0.467 nan 8.290 nan 0.000 0.537 55 S N -0.089 115.738 115.700 0.212 0.000 2.669 55 S HA 0.586 5.056 4.470 -0.000 0.000 0.315 55 S C -0.854 173.815 174.600 0.115 0.000 1.106 55 S CA -0.456 57.846 58.200 0.169 0.000 1.107 55 S CB 2.134 65.493 63.200 0.265 0.000 0.990 55 S HN 0.034 nan 8.310 nan 0.000 0.471 56 V N 4.926 124.891 119.914 0.085 0.000 2.540 56 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 56 V C -0.679 175.442 176.094 0.046 0.000 1.035 56 V CA -0.691 61.639 62.300 0.049 0.000 0.873 56 V CB 1.749 33.612 31.823 0.065 0.000 0.992 56 V HN 0.708 nan 8.190 nan 0.000 0.428 57 I N 3.625 124.214 120.570 0.031 0.000 2.498 57 I HA 0.456 4.625 4.170 -0.000 0.000 0.290 57 I C -0.580 175.555 176.117 0.030 0.000 1.032 57 I CA -0.620 60.710 61.300 0.050 0.000 1.073 57 I CB 2.204 40.253 38.000 0.081 0.000 1.251 57 I HN 0.685 nan 8.210 nan 0.000 0.426 58 N N 5.484 124.199 118.700 0.026 0.000 2.444 58 N HA 0.306 5.046 4.740 -0.000 0.000 0.262 58 N C -1.133 174.340 175.510 -0.063 0.000 0.974 58 N CA -0.506 52.504 53.050 -0.068 0.000 0.933 58 N CB 1.413 39.838 38.487 -0.104 0.000 1.137 58 N HN 0.436 nan 8.380 nan 0.000 0.498 59 Y N 3.001 123.163 120.300 -0.231 0.000 2.417 59 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 59 Y C -1.163 174.511 175.900 -0.377 0.000 0.961 59 Y CA -0.864 57.130 58.100 -0.176 0.000 1.215 59 Y CB 0.161 38.592 38.460 -0.049 0.000 1.120 59 Y HN 0.488 nan 8.280 nan 0.000 0.499 60 Y N 4.334 124.285 120.300 -0.582 0.000 2.365 60 Y HA 0.562 5.112 4.550 -0.000 0.000 0.340 60 Y C 0.803 176.174 175.900 -0.881 0.000 1.016 60 Y CA 0.157 57.776 58.100 -0.801 0.000 1.196 60 Y CB 1.284 39.028 38.460 -1.193 0.000 1.167 60 Y HN 0.742 nan 8.280 nan 0.000 0.509 61 G N 1.843 110.171 108.800 -0.787 0.000 2.798 61 G HA2 0.522 4.482 3.960 -0.000 0.000 0.286 61 G HA3 0.522 4.482 3.960 -0.000 0.000 0.286 61 G C -2.520 172.249 174.900 -0.218 0.000 1.389 61 G CA -0.800 43.939 45.100 -0.602 0.000 0.894 61 G HN 0.396 nan 8.290 nan 0.000 0.488 62 Y N 0.229 120.582 120.300 0.089 0.000 2.323 62 Y HA 0.462 5.012 4.550 -0.000 0.000 0.322 62 Y C -1.022 175.051 175.900 0.290 0.000 1.133 62 Y CA -0.762 57.478 58.100 0.234 0.000 1.093 62 Y CB 1.811 40.347 38.460 0.127 0.000 1.203 62 Y HN 0.425 nan 8.280 nan 0.000 0.427 63 V N 6.879 126.689 119.914 -0.173 0.000 2.368 63 V HA 0.293 4.413 4.120 -0.000 0.000 0.266 63 V C -0.163 175.660 176.094 -0.451 0.000 1.045 63 V CA -0.795 61.364 62.300 -0.235 0.000 0.899 63 V CB 0.739 32.345 31.823 -0.362 0.000 1.006 63 V HN 0.643 nan 8.190 nan 0.000 0.470 64 K N 6.079 126.382 120.400 -0.163 0.000 2.382 64 K HA 0.242 4.562 4.320 -0.000 0.000 0.275 64 K C -2.430 174.112 176.600 -0.098 0.000 1.009 64 K CA -1.270 54.998 56.287 -0.032 0.000 0.970 64 K CB 0.104 32.673 32.500 0.115 0.000 0.934 64 K HN 0.390 nan 8.250 nan 0.000 0.479 65 P HA -0.131 nan 4.420 nan 0.000 0.261 65 P C 0.571 177.852 177.300 -0.032 0.000 1.165 65 P CA 1.156 64.220 63.100 -0.059 0.000 0.759 65 P CB 0.337 32.037 31.700 0.000 0.000 0.772 66 G N 1.681 110.457 108.800 -0.041 0.000 2.175 66 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 66 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 66 G C 0.303 175.202 174.900 -0.001 0.000 0.979 66 G CA 0.128 45.218 45.100 -0.016 0.000 0.663 66 G HN 0.696 nan 8.290 nan 0.000 0.533 67 Q N 0.468 120.264 119.800 -0.006 0.000 2.315 67 Q HA 0.509 4.849 4.340 -0.000 0.000 0.289 67 Q C 0.948 177.011 176.000 0.105 0.000 1.044 67 Q CA 0.184 56.012 55.803 0.042 0.000 0.920 67 Q CB 0.400 29.146 28.738 0.013 0.000 1.214 67 Q HN 1.030 nan 8.270 nan 0.000 0.392 68 A N 6.300 129.151 122.820 0.051 0.000 2.511 68 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 68 A C -2.116 175.403 177.584 -0.108 0.000 1.069 68 A CA -1.091 50.930 52.037 -0.027 0.000 0.763 68 A CB -0.215 18.755 19.000 -0.049 0.000 1.001 68 A HN 0.656 nan 8.150 nan 0.000 0.498 69 P HA 0.095 nan 4.420 nan 0.000 0.271 69 P C -0.329 176.586 177.300 -0.640 0.000 1.218 69 P CA -0.183 62.463 63.100 -0.756 0.000 0.780 69 P CB 0.753 32.061 31.700 -0.653 0.000 0.901 70 D N 0.669 120.522 120.400 -0.911 0.000 2.183 70 D HA 0.049 4.689 4.640 -0.000 0.000 0.203 70 D C 1.264 177.052 176.300 -0.854 0.000 0.969 70 D CA 1.380 54.843 54.000 -0.894 0.000 0.842 70 D CB 0.082 40.024 40.800 -1.429 0.000 0.957 70 D HN 0.624 nan 8.370 nan 0.000 0.484 71 G N -0.988 107.315 108.800 -0.827 0.000 2.548 71 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 71 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 71 G C -1.703 172.958 174.900 -0.397 0.000 1.349 71 G CA -0.779 44.076 45.100 -0.408 0.000 0.792 71 G HN 0.016 nan 8.290 nan 0.000 0.481 72 L N -0.105 120.962 121.223 -0.259 0.000 2.331 72 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 72 L C -0.493 176.214 176.870 -0.272 0.000 1.022 72 L CA -1.132 53.546 54.840 -0.270 0.000 0.812 72 L CB 2.028 43.968 42.059 -0.199 0.000 1.257 72 L HN 0.267 nan 8.230 nan 0.000 0.435 73 V N 0.810 120.507 119.914 -0.362 0.000 2.709 73 V HA 0.273 4.393 4.120 -0.000 0.000 0.308 73 V C -0.074 175.758 176.094 -0.437 0.000 1.062 73 V CA -0.303 61.714 62.300 -0.471 0.000 0.901 73 V CB 1.720 33.060 31.823 -0.805 0.000 1.003 73 V HN 0.907 nan 8.190 nan 0.000 0.425 74 D N 3.002 123.211 120.400 -0.319 0.000 3.059 74 D HA -0.193 4.447 4.640 -0.000 0.000 0.220 74 D C 1.318 177.569 176.300 -0.081 0.000 1.169 74 D CA 2.403 56.322 54.000 -0.135 0.000 0.902 74 D CB -1.075 39.635 40.800 -0.149 0.000 1.116 74 D HN 1.663 nan 8.370 nan 0.000 0.417 75 G N 0.271 109.006 108.800 -0.110 0.000 2.212 75 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.266 75 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.266 75 G C 0.479 175.326 174.900 -0.088 0.000 0.978 75 G CA 0.947 45.999 45.100 -0.080 0.000 0.632 75 G HN 1.142 nan 8.290 nan 0.000 0.537 76 N N -1.013 117.616 118.700 -0.118 0.000 2.261 76 N HA 0.182 4.922 4.740 -0.000 0.000 0.241 76 N C -0.273 175.145 175.510 -0.153 0.000 1.374 76 N CA -0.087 52.899 53.050 -0.108 0.000 0.802 76 N CB 0.111 38.566 38.487 -0.053 0.000 1.339 76 N HN 0.420 nan 8.380 nan 0.000 0.498 77 K N 0.659 120.916 120.400 -0.238 0.000 2.427 77 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 77 K C -0.903 175.484 176.600 -0.356 0.000 0.931 77 K CA -0.586 55.518 56.287 -0.304 0.000 0.793 77 K CB 2.523 34.765 32.500 -0.429 0.000 1.211 77 K HN -0.045 nan 8.250 nan 0.000 0.426 78 K N 1.727 121.921 120.400 -0.344 0.000 2.312 78 K HA 0.378 4.698 4.320 -0.000 0.000 0.287 78 K C -0.588 175.640 176.600 -0.621 0.000 1.062 78 K CA -0.337 55.677 56.287 -0.454 0.000 0.934 78 K CB 1.239 33.546 32.500 -0.323 0.000 1.027 78 K HN 0.606 nan 8.250 nan 0.000 0.478 79 A N 3.626 125.963 122.820 -0.804 0.000 2.340 79 A HA 0.627 4.947 4.320 -0.000 0.000 0.331 79 A C -1.401 175.384 177.584 -1.331 0.000 1.140 79 A CA -0.604 50.932 52.037 -0.835 0.000 0.801 79 A CB 0.511 19.195 19.000 -0.528 0.000 1.234 79 A HN 0.631 nan 8.150 nan 0.000 0.469 80 Y N 0.128 119.866 120.300 -0.935 0.000 2.462 80 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 80 Y C -0.985 174.498 175.900 -0.695 0.000 0.976 80 Y CA -0.446 57.052 58.100 -1.003 0.000 1.044 80 Y CB 1.775 39.471 38.460 -1.273 0.000 1.230 80 Y HN 0.577 nan 8.280 nan 0.000 0.455 81 Y N 2.826 122.939 120.300 -0.313 0.000 2.360 81 Y HA 0.615 5.164 4.550 -0.000 0.000 0.337 81 Y C -0.461 175.309 175.900 -0.216 0.000 1.039 81 Y CA -1.971 55.945 58.100 -0.306 0.000 1.109 81 Y CB 1.291 39.513 38.460 -0.397 0.000 1.201 81 Y HN 0.434 nan 8.280 nan 0.000 0.458 82 L N 4.028 125.178 121.223 -0.120 0.000 2.385 82 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 82 L C -1.530 175.152 176.870 -0.312 0.000 0.990 82 L CA -0.926 53.830 54.840 -0.140 0.000 0.821 82 L CB 1.779 43.807 42.059 -0.052 0.000 1.279 82 L HN 0.581 nan 8.230 nan 0.000 0.412 83 Y N 2.865 123.213 120.300 0.081 0.000 2.341 83 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 83 Y C -0.036 175.942 175.900 0.129 0.000 1.014 83 Y CA -0.819 57.347 58.100 0.111 0.000 1.111 83 Y CB 1.862 40.400 38.460 0.129 0.000 1.194 83 Y HN 0.105 nan 8.280 nan 0.000 0.462 84 V N 3.386 123.477 119.914 0.296 0.000 2.448 84 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 84 V C -0.867 175.464 176.094 0.396 0.000 1.025 84 V CA -1.227 61.233 62.300 0.267 0.000 0.859 84 V CB 1.649 33.556 31.823 0.139 0.000 0.988 84 V HN 0.845 nan 8.190 nan 0.000 0.431 85 W N 6.818 128.219 121.300 0.168 0.000 2.349 85 W HA 0.701 5.361 4.660 -0.000 0.000 0.309 85 W C -1.583 175.029 176.519 0.156 0.000 1.083 85 W CA -0.810 56.630 57.345 0.158 0.000 1.224 85 W CB 1.480 31.012 29.460 0.119 0.000 1.256 85 W HN 0.466 nan 8.180 nan 0.000 0.461 86 I N 9.779 129.972 120.570 -0.629 0.000 2.420 86 I HA 0.186 4.356 4.170 -0.000 0.000 0.282 86 I C -1.400 174.201 176.117 -0.861 0.000 1.019 86 I CA -2.120 58.884 61.300 -0.493 0.000 1.130 86 I CB 2.138 40.016 38.000 -0.204 0.000 1.262 86 I HN 0.212 nan 8.210 nan 0.000 0.454 87 P HA 0.006 nan 4.420 nan 0.000 0.220 87 P C 0.291 177.514 177.300 -0.128 0.000 1.152 87 P CA 0.814 63.711 63.100 -0.338 0.000 0.812 87 P CB 0.535 32.250 31.700 0.026 0.000 0.792 88 A N -0.599 122.198 122.820 -0.039 0.000 2.485 88 A HA 0.571 4.891 4.320 -0.000 0.000 0.292 88 A C -0.365 177.230 177.584 0.018 0.000 1.147 88 A CA -0.665 51.396 52.037 0.039 0.000 0.750 88 A CB 1.137 20.217 19.000 0.133 0.000 1.331 88 A HN -0.074 nan 8.150 nan 0.000 0.419 89 V N -0.024 119.905 119.914 0.025 0.000 2.788 89 V HA 0.480 4.600 4.120 -0.000 0.000 0.307 89 V C 0.132 176.172 176.094 -0.089 0.000 1.069 89 V CA 0.432 62.722 62.300 -0.018 0.000 1.173 89 V CB -0.660 31.170 31.823 0.010 0.000 0.925 89 V HN 1.076 nan 8.190 nan 0.000 0.492 90 I N 1.458 121.908 120.570 -0.199 0.000 3.042 90 I HA 0.879 5.049 4.170 -0.000 0.000 0.310 90 I C 0.736 176.738 176.117 -0.192 0.000 1.117 90 I CA -0.728 60.331 61.300 -0.401 0.000 1.003 90 I CB 2.011 39.653 38.000 -0.597 0.000 1.228 90 I HN 0.651 nan 8.210 nan 0.000 0.443 91 A N 2.054 124.783 122.820 -0.152 0.000 2.095 91 A HA 0.328 4.648 4.320 -0.000 0.000 0.212 91 A C 0.665 178.288 177.584 0.065 0.000 1.162 91 A CA 0.852 52.889 52.037 -0.000 0.000 0.753 91 A CB -0.095 18.932 19.000 0.045 0.000 0.840 91 A HN 0.910 nan 8.150 nan 0.000 0.468 95 V N 1.995 121.824 119.914 -0.142 0.000 2.483 95 V HA 0.730 4.850 4.120 -0.000 0.000 0.297 95 V C 0.346 176.406 176.094 -0.056 0.000 1.027 95 V CA -0.774 61.459 62.300 -0.111 0.000 0.855 95 V CB 1.515 33.275 31.823 -0.104 0.000 0.995 95 V HN 0.962 nan 8.190 nan 0.000 0.424 99 S N 5.418 120.993 115.700 -0.209 0.000 2.537 99 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 99 S C -3.032 171.425 174.600 -0.240 0.000 1.148 99 S CA -0.926 57.096 58.200 -0.298 0.000 0.868 99 S CB 2.402 65.068 63.200 -0.889 0.000 1.115 99 S HN 0.428 nan 8.310 nan 0.000 0.461 100 P HA 0.358 nan 4.420 nan 0.000 0.289 100 P C 0.707 178.056 177.300 0.080 0.000 1.299 100 P CA -0.157 62.954 63.100 0.019 0.000 0.766 100 P CB 0.559 32.292 31.700 0.055 0.000 1.226 101 T N -5.372 109.286 114.554 0.174 0.000 3.000 101 T HA 0.357 4.707 4.350 -0.000 0.000 0.248 101 T C 1.101 175.908 174.700 0.178 0.000 1.034 101 T CA 0.648 62.885 62.100 0.228 0.000 1.060 101 T CB -0.954 68.180 68.868 0.443 0.000 0.983 101 T HN 0.826 nan 8.240 nan 0.000 0.482 102 G N 1.603 110.483 108.800 0.133 0.000 2.692 102 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.248 102 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.248 102 G C -0.615 174.341 174.900 0.094 0.000 1.340 102 G CA -0.268 44.880 45.100 0.081 0.000 0.896 102 G HN 0.704 nan 8.290 nan 0.000 0.570 103 E N -0.175 120.049 120.200 0.040 0.000 2.383 103 E HA 0.386 4.736 4.350 -0.000 0.000 0.264 103 E C 1.512 178.143 176.600 0.052 0.000 1.050 103 E CA 0.474 56.893 56.400 0.032 0.000 0.896 103 E CB 0.668 30.364 29.700 -0.006 0.000 0.982 103 E HN 0.677 nan 8.360 nan 0.000 0.424 104 I N -0.997 119.593 120.570 0.033 0.000 4.154 104 I HA 0.367 4.537 4.170 -0.000 0.000 0.334 104 I C 0.810 176.885 176.117 -0.071 0.000 1.371 104 I CA -0.020 61.251 61.300 -0.048 0.000 1.110 104 I CB 0.263 38.117 38.000 -0.244 0.000 1.085 104 I HN 0.694 nan 8.210 nan 0.000 0.398 105 G N 2.568 111.340 108.800 -0.047 0.000 2.598 105 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 105 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 105 G C -0.500 174.357 174.900 -0.070 0.000 1.302 105 G CA 0.191 45.263 45.100 -0.047 0.000 0.903 105 G HN 0.547 nan 8.290 nan 0.000 0.575 106 E N 1.815 121.980 120.200 -0.057 0.000 2.299 106 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 106 E C -1.697 174.852 176.600 -0.084 0.000 1.043 106 E CA -1.042 55.322 56.400 -0.060 0.000 0.895 106 E CB 0.389 30.066 29.700 -0.038 0.000 1.011 106 E HN 0.435 nan 8.360 nan 0.000 0.432 107 P HA 0.162 nan 4.420 nan 0.000 0.266 107 P C -0.116 177.146 177.300 -0.064 0.000 1.195 107 P CA -0.112 62.908 63.100 -0.133 0.000 0.768 107 P CB 1.017 32.625 31.700 -0.153 0.000 0.838 108 G N 1.432 110.209 108.800 -0.039 0.000 2.543 108 G HA2 0.183 4.142 3.960 -0.000 0.000 0.290 108 G HA3 0.183 4.142 3.960 -0.000 0.000 0.290 108 G C 0.519 175.422 174.900 0.005 0.000 1.310 108 G CA -0.448 44.647 45.100 -0.008 0.000 1.025 108 G HN 0.528 nan 8.290 nan 0.000 0.502 109 D N -1.715 118.693 120.400 0.014 0.000 2.310 109 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 109 D C 1.597 177.915 176.300 0.030 0.000 0.965 109 D CA 0.923 54.934 54.000 0.018 0.000 0.879 109 D CB -0.255 40.555 40.800 0.018 0.000 0.921 109 D HN 0.457 nan 8.370 nan 0.000 0.510 110 G N -0.408 108.416 108.800 0.039 0.000 3.805 110 G HA2 0.145 4.105 3.960 -0.000 0.000 0.290 110 G HA3 0.145 4.105 3.960 -0.000 0.000 0.290 110 G C -0.658 174.280 174.900 0.064 0.000 1.077 110 G CA -0.518 44.613 45.100 0.051 0.000 0.852 110 G HN -0.022 nan 8.290 nan 0.000 0.531 111 D N 0.796 121.231 120.400 0.058 0.000 2.256 111 D HA 0.435 5.075 4.640 -0.000 0.000 0.240 111 D C -0.163 176.154 176.300 0.028 0.000 1.062 111 D CA -0.112 53.938 54.000 0.084 0.000 0.832 111 D CB 2.422 43.260 40.800 0.064 0.000 1.135 111 D HN 0.003 nan 8.370 nan 0.000 0.484 112 L N 1.606 122.840 121.223 0.019 0.000 2.309 112 L HA 0.585 4.925 4.340 -0.000 0.000 0.282 112 L C -0.485 176.239 176.870 -0.243 0.000 1.036 112 L CA -0.939 53.850 54.840 -0.085 0.000 0.806 112 L CB 1.739 43.774 42.059 -0.040 0.000 1.220 112 L HN 0.000 nan 8.230 nan 0.000 0.429 113 V N 1.414 121.158 119.914 -0.284 0.000 2.525 113 V HA 0.312 4.432 4.120 -0.000 0.000 0.299 113 V C 0.053 175.978 176.094 -0.282 0.000 1.034 113 V CA -0.678 61.400 62.300 -0.370 0.000 0.863 113 V CB 1.941 33.561 31.823 -0.338 0.000 0.999 113 V HN 0.894 nan 8.190 nan 0.000 0.423 114 S N 1.987 117.505 115.700 -0.304 0.000 2.632 114 S HA 0.263 4.733 4.470 -0.000 0.000 0.267 114 S C 0.642 175.258 174.600 0.028 0.000 1.276 114 S CA -0.417 57.700 58.200 -0.138 0.000 0.998 114 S CB 1.204 64.351 63.200 -0.089 0.000 0.953 114 S HN 0.651 nan 8.310 nan 0.000 0.547 115 D N 1.370 121.805 120.400 0.058 0.000 2.144 115 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 115 D C 2.214 178.561 176.300 0.078 0.000 0.984 115 D CA 1.750 55.792 54.000 0.070 0.000 0.834 115 D CB -0.872 39.975 40.800 0.078 0.000 0.955 115 D HN 0.701 nan 8.370 nan 0.000 0.465 116 A N 0.450 123.343 122.820 0.121 0.000 1.877 116 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 116 A C 2.161 179.781 177.584 0.060 0.000 1.186 116 A CA 1.129 53.246 52.037 0.134 0.000 0.620 116 A CB -1.116 18.043 19.000 0.265 0.000 0.822 116 A HN 0.280 nan 8.150 nan 0.000 0.443 117 F N 0.727 120.669 119.950 -0.014 0.000 2.126 117 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 117 F C 2.211 177.922 175.800 -0.148 0.000 1.096 117 F CA 2.205 60.158 58.000 -0.078 0.000 1.255 117 F CB -0.057 38.900 39.000 -0.071 0.000 0.997 117 F HN 0.117 nan 8.300 nan 0.000 0.479 118 K N -0.010 120.473 120.400 0.138 0.000 2.148 118 K HA -0.080 4.239 4.320 -0.000 0.000 0.204 118 K C 2.069 178.611 176.600 -0.097 0.000 1.050 118 K CA 1.039 57.347 56.287 0.035 0.000 0.942 118 K CB -0.390 32.141 32.500 0.051 0.000 0.724 118 K HN 0.350 nan 8.250 nan 0.000 0.446 119 A N 1.280 124.030 122.820 -0.117 0.000 2.169 119 A HA 0.191 4.511 4.320 -0.000 0.000 0.212 119 A C 1.005 178.439 177.584 -0.250 0.000 1.153 119 A CA 0.329 52.282 52.037 -0.139 0.000 0.756 119 A CB -0.083 18.869 19.000 -0.081 0.000 0.813 119 A HN 0.255 nan 8.150 nan 0.000 0.471 120 A N 0.712 123.269 122.820 -0.439 0.000 2.388 120 A HA 0.507 4.827 4.320 -0.000 0.000 0.257 120 A C 0.876 178.209 177.584 -0.417 0.000 1.095 120 A CA 0.308 51.969 52.037 -0.626 0.000 0.791 120 A CB -0.251 18.024 19.000 -1.208 0.000 1.029 120 A HN 0.678 nan 8.150 nan 0.000 0.489 121 T N 0.407 114.786 114.554 -0.293 0.000 2.813 121 T HA 0.345 4.695 4.350 -0.000 0.000 0.297 121 T C -1.869 172.718 174.700 -0.188 0.000 1.036 121 T CA -1.089 60.898 62.100 -0.188 0.000 1.044 121 T CB 0.537 69.340 68.868 -0.109 0.000 0.993 121 T HN 0.335 nan 8.240 nan 0.000 0.535 122 P HA -0.108 nan 4.420 nan 0.000 0.215 122 P C 1.481 178.744 177.300 -0.062 0.000 1.153 122 P CA 1.291 64.329 63.100 -0.103 0.000 0.853 122 P CB 0.042 31.700 31.700 -0.069 0.000 0.788 123 E N 0.397 120.571 120.200 -0.043 0.000 2.077 123 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 123 E C 1.818 178.428 176.600 0.016 0.000 0.989 123 E CA 1.210 57.604 56.400 -0.011 0.000 0.800 123 E CB -0.453 29.244 29.700 -0.005 0.000 0.746 123 E HN 0.226 nan 8.360 nan 0.000 0.452 124 E N 0.289 120.493 120.200 0.006 0.000 2.110 124 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 124 E C 1.939 178.638 176.600 0.165 0.000 0.988 124 E CA 1.183 57.638 56.400 0.091 0.000 0.804 124 E CB 0.088 29.793 29.700 0.008 0.000 0.745 124 E HN 0.232 nan 8.360 nan 0.000 0.458 125 K N 0.204 120.616 120.400 0.019 0.000 2.365 125 K HA 0.078 4.398 4.320 -0.000 0.000 0.197 125 K C 0.767 177.412 176.600 0.074 0.000 1.042 125 K CA 0.071 56.377 56.287 0.032 0.000 0.987 125 K CB 0.453 32.843 32.500 -0.184 0.000 0.779 125 K HN -0.091 nan 8.250 nan 0.000 0.484 129 H N -0.650 118.505 119.070 0.143 0.000 3.580 129 H HA 0.192 4.748 4.556 -0.000 0.000 0.245 129 H C -0.411 175.164 175.328 0.411 0.000 1.015 129 H CA 0.449 56.654 56.048 0.262 0.000 1.113 129 H CB 1.240 31.198 29.762 0.325 0.000 1.469 129 H HN 0.577 nan 8.280 nan 0.000 0.554 130 W N 0.724 122.185 121.300 0.270 0.000 3.137 130 W HA 0.401 5.061 4.660 -0.000 0.000 0.324 130 W C -0.830 175.881 176.519 0.319 0.000 1.253 130 W CA -1.309 56.200 57.345 0.273 0.000 1.183 130 W CB 0.114 29.697 29.460 0.206 0.000 1.424 130 W HN -0.079 nan 8.180 nan 0.000 0.566 131 F N -0.403 119.667 119.950 0.199 0.000 2.819 131 F HA 0.376 4.903 4.527 -0.000 0.000 0.325 131 F C -0.160 175.723 175.800 0.138 0.000 1.041 131 F CA -0.113 57.902 58.000 0.024 0.000 1.184 131 F CB 0.413 39.437 39.000 0.039 0.000 1.019 131 F HN 0.186 nan 8.300 nan 0.000 0.590 132 D N 2.071 122.183 120.400 -0.480 0.000 2.414 132 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 132 D C -0.941 175.499 176.300 0.233 0.000 1.070 132 D CA -0.024 53.761 54.000 -0.358 0.000 0.839 132 D CB 1.736 42.154 40.800 -0.637 0.000 1.079 132 D HN 0.077 nan 8.370 nan 0.000 0.521 133 T N 4.084 118.792 114.554 0.256 0.000 2.767 133 T HA 0.151 4.501 4.350 -0.000 0.000 0.288 133 T C -0.365 174.494 174.700 0.264 0.000 0.963 133 T CA -0.713 61.577 62.100 0.317 0.000 1.019 133 T CB 0.764 69.845 68.868 0.354 0.000 0.923 133 T HN 0.304 nan 8.240 nan 0.000 0.468 134 W N 5.807 127.108 121.300 0.003 0.000 2.331 134 W HA 0.531 5.191 4.660 -0.000 0.000 0.306 134 W C -1.462 175.033 176.519 -0.040 0.000 1.162 134 W CA -1.847 55.458 57.345 -0.068 0.000 1.232 134 W CB -0.195 29.137 29.460 -0.213 0.000 1.235 134 W HN 0.525 nan 8.180 nan 0.000 0.479 135 I N 7.523 128.306 120.570 0.356 0.000 2.433 135 I HA 0.425 4.594 4.170 -0.000 0.000 0.292 135 I C 0.146 176.368 176.117 0.175 0.000 1.001 135 I CA -1.114 60.314 61.300 0.213 0.000 1.119 135 I CB 1.921 39.978 38.000 0.095 0.000 1.289 135 I HN 0.204 nan 8.210 nan 0.000 0.438 136 R N 4.366 124.907 120.500 0.069 0.000 2.637 136 R HA 0.746 5.086 4.340 -0.000 0.000 0.291 136 R C -1.374 174.846 176.300 -0.134 0.000 0.963 136 R CA -0.865 55.181 56.100 -0.089 0.000 0.901 136 R CB 2.797 33.018 30.300 -0.132 0.000 1.160 136 R HN 0.317 nan 8.270 nan 0.000 0.457 137 V N 2.477 122.270 119.914 -0.201 0.000 2.407 137 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 137 V C -0.536 175.482 176.094 -0.125 0.000 1.018 137 V CA -0.735 61.495 62.300 -0.118 0.000 0.842 137 V CB 1.546 33.324 31.823 -0.075 0.000 0.996 137 V HN 0.760 nan 8.190 nan 0.000 0.426 138 E N 3.684 123.850 120.200 -0.057 0.000 2.210 138 E HA 0.553 4.903 4.350 -0.000 0.000 0.266 138 E C -0.403 176.202 176.600 0.008 0.000 0.883 138 E CA -0.831 55.565 56.400 -0.007 0.000 0.761 138 E CB 2.819 32.506 29.700 -0.022 0.000 1.156 138 E HN 0.560 nan 8.360 nan 0.000 0.412 142 A N 2.702 125.542 122.820 0.033 0.000 2.499 142 A HA 0.782 5.102 4.320 -0.000 0.000 0.280 142 A C -0.383 177.289 177.584 0.147 0.000 1.135 142 A CA -0.531 51.548 52.037 0.069 0.000 0.744 142 A CB 0.371 19.416 19.000 0.076 0.000 1.213 142 A HN 0.592 nan 8.150 nan 0.000 0.434 146 D N 0.705 120.970 120.400 -0.224 0.000 2.363 146 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 146 D C 1.108 177.330 176.300 -0.130 0.000 1.020 146 D CA 0.509 54.416 54.000 -0.156 0.000 0.892 146 D CB 0.167 40.906 40.800 -0.101 0.000 0.900 146 D HN 0.437 nan 8.370 nan 0.000 0.531 147 Q N -0.208 119.509 119.800 -0.139 0.000 2.392 147 Q HA 0.198 4.538 4.340 -0.000 0.000 0.203 147 Q C 2.156 178.084 176.000 -0.120 0.000 0.917 147 Q CA -0.174 55.569 55.803 -0.099 0.000 0.939 147 Q CB 0.485 29.191 28.738 -0.053 0.000 1.063 147 Q HN 0.336 nan 8.270 nan 0.000 0.516 148 I N 0.708 121.164 120.570 -0.189 0.000 2.163 148 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 148 I C 2.361 178.374 176.117 -0.174 0.000 1.085 148 I CA 1.301 62.487 61.300 -0.189 0.000 1.347 148 I CB -0.231 37.601 38.000 -0.279 0.000 1.044 148 I HN 0.154 nan 8.210 nan 0.000 0.408 149 A N 0.354 123.071 122.820 -0.172 0.000 1.898 149 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 149 A C 2.302 179.808 177.584 -0.130 0.000 1.181 149 A CA 1.319 53.256 52.037 -0.168 0.000 0.620 149 A CB -0.264 18.654 19.000 -0.138 0.000 0.819 149 A HN 0.193 nan 8.150 nan 0.000 0.442 150 K N -0.107 120.234 120.400 -0.099 0.000 2.062 150 K HA 0.060 4.379 4.320 -0.000 0.000 0.205 150 K C 2.265 178.829 176.600 -0.059 0.000 1.051 150 K CA 1.181 57.427 56.287 -0.069 0.000 0.941 150 K CB -0.756 31.711 32.500 -0.055 0.000 0.719 150 K HN 0.417 nan 8.250 nan 0.000 0.440 151 A N 1.745 124.528 122.820 -0.062 0.000 1.940 151 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 151 A C 2.412 179.978 177.584 -0.031 0.000 1.176 151 A CA 2.070 54.084 52.037 -0.038 0.000 0.631 151 A CB -0.582 18.403 19.000 -0.025 0.000 0.814 151 A HN 0.302 nan 8.150 nan 0.000 0.446 152 A N -0.193 122.580 122.820 -0.078 0.000 1.972 152 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 152 A C 2.061 179.648 177.584 0.006 0.000 1.169 152 A CA 1.778 53.771 52.037 -0.073 0.000 0.635 152 A CB -0.386 18.372 19.000 -0.403 0.000 0.810 152 A HN 0.571 nan 8.150 nan 0.000 0.446 153 K N -0.412 119.976 120.400 -0.020 0.000 2.296 153 K HA 0.206 4.525 4.320 -0.000 0.000 0.200 153 K C 0.944 177.551 176.600 0.010 0.000 1.048 153 K CA 0.421 56.712 56.287 0.006 0.000 0.966 153 K CB -0.182 32.311 32.500 -0.012 0.000 0.754 153 K HN 0.488 nan 8.250 nan 0.000 0.466 154 A N 1.693 124.514 122.820 0.001 0.000 2.257 154 A HA 0.241 4.561 4.320 -0.000 0.000 0.289 154 A C -0.251 177.335 177.584 0.003 0.000 1.095 154 A CA -0.478 51.558 52.037 -0.001 0.000 0.836 154 A CB 0.397 19.392 19.000 -0.008 0.000 1.111 154 A HN 0.058 nan 8.150 nan 0.000 0.497 155 K N 0.598 120.997 120.400 -0.002 0.000 2.440 155 K HA 0.212 4.532 4.320 -0.000 0.000 0.270 155 K C -2.199 174.396 176.600 -0.008 0.000 0.980 155 K CA -0.870 55.414 56.287 -0.005 0.000 0.953 155 K CB -0.131 32.365 32.500 -0.007 0.000 0.925 155 K HN 0.442 nan 8.250 nan 0.000 0.497 156 P HA -0.047 nan 4.420 nan 0.000 0.269 156 P C -0.677 176.621 177.300 -0.003 0.000 1.217 156 P CA -0.311 62.784 63.100 -0.008 0.000 0.783 156 P CB 0.345 32.051 31.700 0.010 0.000 0.898 157 V N 1.848 121.757 119.914 -0.009 0.000 2.720 157 V HA -0.101 4.019 4.120 -0.000 0.000 0.307 157 V C 0.840 176.938 176.094 0.006 0.000 1.071 157 V CA 0.646 62.942 62.300 -0.007 0.000 1.199 157 V CB -0.356 31.457 31.823 -0.018 0.000 0.900 157 V HN 0.468 nan 8.190 nan 0.000 0.494 158 Q N 4.010 123.808 119.800 -0.002 0.000 2.349 158 Q HA 0.288 4.628 4.340 -0.000 0.000 0.254 158 Q C 0.123 176.116 176.000 -0.011 0.000 0.980 158 Q CA -0.194 55.603 55.803 -0.010 0.000 0.924 158 Q CB 0.851 29.578 28.738 -0.018 0.000 1.209 158 Q HN 0.807 nan 8.270 nan 0.000 0.445 165 D N 0.296 120.710 120.400 0.023 0.000 2.424 165 D HA 0.347 4.987 4.640 -0.000 0.000 0.244 165 D C 0.475 176.807 176.300 0.052 0.000 1.134 165 D CA -0.038 53.984 54.000 0.037 0.000 0.881 165 D CB 1.413 42.236 40.800 0.038 0.000 1.191 165 D HN 0.299 nan 8.370 nan 0.000 0.445 166 G N 1.396 110.232 108.800 0.059 0.000 2.782 166 G HA2 0.062 4.022 3.960 -0.000 0.000 0.201 166 G HA3 0.062 4.022 3.960 -0.000 0.000 0.201 166 G C 0.520 175.472 174.900 0.086 0.000 1.374 166 G CA -0.320 44.819 45.100 0.064 0.000 1.039 166 G HN 0.423 nan 8.290 nan 0.000 0.576 167 D N 0.498 120.939 120.400 0.067 0.000 2.182 167 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 167 D C 1.805 178.154 176.300 0.083 0.000 0.986 167 D CA 1.344 55.379 54.000 0.058 0.000 0.847 167 D CB -0.026 40.785 40.800 0.020 0.000 0.942 167 D HN 0.495 nan 8.370 nan 0.000 0.467 168 D N -0.791 119.674 120.400 0.108 0.000 2.324 168 D HA -0.016 4.624 4.640 -0.000 0.000 0.235 168 D C 0.927 177.372 176.300 0.243 0.000 1.095 168 D CA 0.399 54.534 54.000 0.224 0.000 0.871 168 D CB 0.023 40.941 40.800 0.197 0.000 0.906 168 D HN 0.052 nan 8.370 nan 0.000 0.522 169 T N -1.429 113.223 114.554 0.163 0.000 3.098 169 T HA 0.090 4.440 4.350 -0.000 0.000 0.246 169 T C -0.474 174.341 174.700 0.190 0.000 0.983 169 T CA 0.057 62.236 62.100 0.132 0.000 1.094 169 T CB 0.437 69.365 68.868 0.101 0.000 1.035 169 T HN 0.229 nan 8.240 nan 0.000 0.456 170 Y N 1.453 121.785 120.300 0.053 0.000 2.433 170 Y HA 0.607 5.157 4.550 -0.000 0.000 0.337 170 Y C -1.471 174.455 175.900 0.043 0.000 1.026 170 Y CA -1.252 56.873 58.100 0.042 0.000 1.037 170 Y CB 1.443 39.918 38.460 0.025 0.000 1.245 170 Y HN -0.144 nan 8.280 nan 0.000 0.443 171 K N 4.223 124.341 120.400 -0.471 0.000 2.525 171 K HA 0.437 4.757 4.320 -0.000 0.000 0.254 171 K C -2.052 174.292 176.600 -0.427 0.000 0.934 171 K CA -0.501 55.615 56.287 -0.285 0.000 0.802 171 K CB 1.847 34.273 32.500 -0.123 0.000 1.295 171 K HN 0.746 nan 8.250 nan 0.000 0.433 172 E N 2.586 122.665 120.200 -0.201 0.000 2.292 172 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 172 E C -1.182 175.381 176.600 -0.063 0.000 0.881 172 E CA -0.598 55.741 56.400 -0.101 0.000 0.754 172 E CB 1.370 31.091 29.700 0.035 0.000 1.201 172 E HN 0.465 nan 8.360 nan 0.000 0.425 173 E N 3.589 123.747 120.200 -0.070 0.000 2.255 173 E HA 0.237 4.587 4.350 -0.000 0.000 0.256 173 E C -0.081 176.377 176.600 -0.237 0.000 0.887 173 E CA -0.400 55.930 56.400 -0.116 0.000 0.782 173 E CB 1.612 31.279 29.700 -0.055 0.000 1.214 173 E HN 0.567 nan 8.360 nan 0.000 0.417 174 R N 0.794 121.000 120.500 -0.490 0.000 2.236 174 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 174 R C 0.256 176.096 176.300 -0.767 0.000 1.036 174 R CA 0.831 56.328 56.100 -1.005 0.000 1.001 174 R CB 0.278 29.801 30.300 -1.296 0.000 0.896 174 R HN 0.366 nan 8.270 nan 0.000 0.464 175 H N -0.093 118.894 119.070 -0.139 0.000 2.744 175 H HA 0.339 4.895 4.556 -0.000 0.000 0.339 175 H C -0.856 174.421 175.328 -0.084 0.000 1.004 175 H CA -0.665 55.327 56.048 -0.093 0.000 1.257 175 H CB 1.355 31.014 29.762 -0.173 0.000 1.552 175 H HN 0.022 nan 8.280 nan 0.000 0.522 176 N N 3.528 122.252 118.700 0.040 0.000 2.577 176 N HA 0.189 4.929 4.740 -0.000 0.000 0.275 176 N C -0.791 174.665 175.510 -0.090 0.000 1.091 176 N CA -0.421 52.624 53.050 -0.008 0.000 0.843 176 N CB 2.328 40.834 38.487 0.032 0.000 1.295 176 N HN 0.476 nan 8.380 nan 0.000 0.530 177 K N 0.634 120.911 120.400 -0.206 0.000 2.340 177 K HA 0.404 4.723 4.320 -0.000 0.000 0.244 177 K C -0.463 175.984 176.600 -0.256 0.000 0.973 177 K CA -0.774 55.257 56.287 -0.426 0.000 0.828 177 K CB 1.844 33.768 32.500 -0.961 0.000 1.226 177 K HN 0.389 nan 8.250 nan 0.000 0.437 178 Y N 0.686 121.051 120.300 0.107 0.000 3.491 178 Y HA -0.370 4.179 4.550 -0.000 0.000 0.215 178 Y C -0.434 175.495 175.900 0.048 0.000 1.219 178 Y CA 0.550 58.697 58.100 0.079 0.000 1.485 178 Y CB -2.521 35.983 38.460 0.074 0.000 1.450 178 Y HN 0.958 nan 8.280 nan 0.000 0.603 179 N N -2.309 116.468 118.700 0.128 0.000 2.901 179 N HA -0.187 4.553 4.740 -0.000 0.000 0.248 179 N C 0.165 175.717 175.510 0.070 0.000 1.044 179 N CA 0.224 53.324 53.050 0.083 0.000 0.847 179 N CB -0.958 37.580 38.487 0.085 0.000 1.127 179 N HN 0.618 nan 8.380 nan 0.000 0.562 180 S N 0.096 115.834 115.700 0.064 0.000 2.589 180 S HA 0.565 5.035 4.470 -0.000 0.000 0.265 180 S C 0.058 174.678 174.600 0.034 0.000 1.342 180 S CA -0.405 57.824 58.200 0.048 0.000 1.005 180 S CB 1.516 64.739 63.200 0.037 0.000 0.909 180 S HN 0.229 nan 8.310 nan 0.000 0.555 181 L N 0.765 122.008 121.223 0.034 0.000 2.333 181 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 181 L C 0.263 177.142 176.870 0.014 0.000 1.010 181 L CA -0.248 54.610 54.840 0.030 0.000 0.818 181 L CB 2.139 44.234 42.059 0.061 0.000 1.306 181 L HN 0.820 nan 8.230 nan 0.000 0.430 182 T N 2.203 116.756 114.554 -0.002 0.000 2.749 182 T HA 0.571 4.921 4.350 -0.000 0.000 0.287 182 T C -0.197 174.488 174.700 -0.024 0.000 0.970 182 T CA -0.584 61.505 62.100 -0.017 0.000 0.980 182 T CB 0.541 69.393 68.868 -0.027 0.000 0.924 182 T HN 0.345 nan 8.240 nan 0.000 0.456 183 R N 2.429 122.920 120.500 -0.014 0.000 2.514 183 R HA 0.525 4.865 4.340 -0.000 0.000 0.301 183 R C -0.592 175.687 176.300 -0.034 0.000 0.962 183 R CA -1.017 55.080 56.100 -0.006 0.000 0.882 183 R CB 1.516 31.842 30.300 0.044 0.000 1.143 183 R HN 0.432 nan 8.270 nan 0.000 0.452 184 I N 3.574 124.107 120.570 -0.062 0.000 2.297 184 I HA 0.256 4.425 4.170 -0.000 0.000 0.291 184 I C 0.059 176.158 176.117 -0.029 0.000 1.033 184 I CA -0.321 60.938 61.300 -0.068 0.000 1.253 184 I CB 0.851 38.760 38.000 -0.151 0.000 1.396 184 I HN 0.455 nan 8.210 nan 0.000 0.476 185 K N 6.181 126.577 120.400 -0.005 0.000 2.281 185 K HA 0.634 4.954 4.320 -0.000 0.000 0.242 185 K C -0.082 176.534 176.600 0.026 0.000 0.971 185 K CA -0.808 55.489 56.287 0.018 0.000 0.834 185 K CB 2.785 35.280 32.500 -0.009 0.000 1.181 185 K HN 0.539 nan 8.250 nan 0.000 0.435 186 I N -0.601 120.002 120.570 0.055 0.000 2.720 186 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 186 I C -2.125 174.014 176.117 0.038 0.000 1.090 186 I CA -1.989 59.344 61.300 0.055 0.000 1.384 186 I CB 0.454 38.505 38.000 0.084 0.000 1.420 186 I HN 0.360 nan 8.210 nan 0.000 0.575 187 P HA 0.115 nan 4.420 nan 0.000 0.275 187 P C -0.961 176.353 177.300 0.025 0.000 1.228 187 P CA -0.091 63.023 63.100 0.022 0.000 0.786 187 P CB 0.416 32.130 31.700 0.023 0.000 0.927 188 N N -0.858 117.850 118.700 0.013 0.000 2.688 188 N HA -0.105 4.634 4.740 -0.000 0.000 0.258 188 N C -1.887 173.644 175.510 0.035 0.000 1.016 188 N CA 0.454 53.514 53.050 0.016 0.000 0.747 188 N CB -1.660 36.838 38.487 0.018 0.000 0.895 188 N HN 0.484 nan 8.380 nan 0.000 0.543 189 P HA 0.313 nan 4.420 nan 0.000 0.274 189 P C -2.152 175.210 177.300 0.103 0.000 1.231 189 P CA -0.806 62.352 63.100 0.096 0.000 0.790 189 P CB 0.449 32.162 31.700 0.021 0.000 0.951 190 P HA 0.246 nan 4.420 nan 0.000 0.276 190 P C 0.683 178.100 177.300 0.194 0.000 1.244 190 P CA -0.366 62.825 63.100 0.151 0.000 0.801 190 P CB 1.343 33.123 31.700 0.132 0.000 1.006 191 K N -0.022 120.450 120.400 0.121 0.000 2.026 191 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 191 K C 1.162 177.895 176.600 0.221 0.000 1.048 191 K CA 1.199 57.553 56.287 0.112 0.000 0.929 191 K CB -0.309 32.229 32.500 0.064 0.000 0.713 191 K HN 0.344 nan 8.250 nan 0.000 0.439 192 S N 0.403 116.220 115.700 0.195 0.000 2.439 192 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 192 S C 0.704 175.425 174.600 0.202 0.000 1.170 192 S CA -0.670 57.648 58.200 0.198 0.000 1.054 192 S CB 0.087 63.344 63.200 0.096 0.000 0.956 192 S HN 0.265 nan 8.310 nan 0.000 0.490 193 F N 4.979 124.962 119.950 0.056 0.000 2.141 193 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 193 F C 1.709 177.381 175.800 -0.215 0.000 1.079 193 F CA 2.508 60.305 58.000 -0.338 0.000 1.264 193 F CB -0.419 38.349 39.000 -0.387 0.000 1.011 193 F HN 0.721 nan 8.300 nan 0.000 0.487 194 D N 0.094 120.289 120.400 -0.341 0.000 2.178 194 D HA -0.198 4.442 4.640 -0.000 0.000 0.201 194 D C 1.658 177.766 176.300 -0.320 0.000 0.980 194 D CA 1.598 55.350 54.000 -0.413 0.000 0.842 194 D CB -0.382 40.330 40.800 -0.147 0.000 0.948 194 D HN 0.352 nan 8.370 nan 0.000 0.472 195 D N -0.301 119.988 120.400 -0.186 0.000 2.351 195 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 195 D C 2.004 178.216 176.300 -0.147 0.000 0.968 195 D CA 0.229 54.160 54.000 -0.116 0.000 0.899 195 D CB -0.109 40.674 40.800 -0.029 0.000 0.907 195 D HN 0.379 nan 8.370 nan 0.000 0.514 196 L N 0.965 122.031 121.223 -0.261 0.000 2.265 196 L HA -0.165 4.174 4.340 -0.000 0.000 0.215 196 L C 2.424 179.174 176.870 -0.200 0.000 1.117 196 L CA 0.942 55.642 54.840 -0.233 0.000 0.782 196 L CB -0.404 41.438 42.059 -0.363 0.000 0.914 196 L HN 0.122 nan 8.230 nan 0.000 0.441 197 K N -0.644 119.614 120.400 -0.236 0.000 2.280 197 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 197 K C 0.891 177.434 176.600 -0.094 0.000 1.047 197 K CA 1.329 57.519 56.287 -0.161 0.000 0.942 197 K CB -0.179 32.223 32.500 -0.164 0.000 0.739 197 K HN 0.317 nan 8.250 nan 0.000 0.457 198 N N 0.728 119.378 118.700 -0.084 0.000 2.214 198 N HA 0.150 4.890 4.740 -0.000 0.000 0.214 198 N C -0.174 175.316 175.510 -0.034 0.000 1.132 198 N CA -0.096 52.924 53.050 -0.050 0.000 0.856 198 N CB 0.579 39.039 38.487 -0.044 0.000 1.020 198 N HN 0.244 nan 8.380 nan 0.000 0.509 199 I N 1.181 121.729 120.570 -0.037 0.000 2.519 199 I HA -0.004 4.166 4.170 -0.000 0.000 0.287 199 I C 0.176 176.288 176.117 -0.008 0.000 1.047 199 I CA -0.417 60.873 61.300 -0.016 0.000 1.381 199 I CB 0.927 38.921 38.000 -0.012 0.000 1.417 199 I HN -0.075 nan 8.210 nan 0.000 0.540 200 D N 4.523 124.924 120.400 0.001 0.000 2.424 200 D HA -0.001 4.639 4.640 -0.000 0.000 0.244 200 D C 0.974 177.279 176.300 0.008 0.000 1.134 200 D CA 0.140 54.142 54.000 0.005 0.000 0.881 200 D CB 1.467 42.272 40.800 0.007 0.000 1.191 200 D HN 0.570 nan 8.370 nan 0.000 0.445 201 T N 3.488 118.048 114.554 0.009 0.000 2.803 201 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 201 T C 1.626 176.335 174.700 0.015 0.000 1.052 201 T CA 1.142 63.249 62.100 0.013 0.000 1.136 201 T CB -0.030 68.846 68.868 0.014 0.000 0.864 201 T HN 0.465 nan 8.240 nan 0.000 0.467 202 K N 0.506 120.915 120.400 0.015 0.000 2.283 202 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 202 K C 2.186 178.798 176.600 0.020 0.000 1.048 202 K CA 0.663 56.960 56.287 0.017 0.000 0.948 202 K CB 0.103 32.612 32.500 0.015 0.000 0.742 202 K HN 0.164 nan 8.250 nan 0.000 0.458 203 K N 0.629 121.041 120.400 0.020 0.000 2.167 203 K HA 0.040 4.360 4.320 -0.000 0.000 0.203 203 K C 1.019 177.636 176.600 0.027 0.000 1.052 203 K CA 0.445 56.747 56.287 0.025 0.000 0.956 203 K CB -0.235 32.281 32.500 0.027 0.000 0.735 203 K HN 0.117 nan 8.250 nan 0.000 0.451 204 L N 1.897 123.132 121.223 0.021 0.000 2.483 204 L HA 0.043 4.383 4.340 -0.000 0.000 0.275 204 L C 0.577 177.455 176.870 0.013 0.000 1.220 204 L CA -0.347 54.502 54.840 0.015 0.000 0.833 204 L CB 0.025 42.087 42.059 0.005 0.000 1.102 204 L HN -0.059 nan 8.230 nan 0.000 0.490 205 L N 2.729 123.951 121.223 -0.002 0.000 2.410 205 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 205 L C 0.230 177.111 176.870 0.018 0.000 1.152 205 L CA -0.583 54.261 54.840 0.007 0.000 0.855 205 L CB 0.535 42.570 42.059 -0.041 0.000 1.129 205 L HN 0.403 nan 8.230 nan 0.000 0.463 206 V N 1.209 121.167 119.914 0.073 0.000 2.811 206 V HA 0.247 4.367 4.120 -0.000 0.000 0.302 206 V C 0.651 176.787 176.094 0.071 0.000 1.063 206 V CA -0.881 61.453 62.300 0.056 0.000 1.088 206 V CB 0.864 32.713 31.823 0.042 0.000 0.982 206 V HN 0.911 nan 8.190 nan 0.000 0.485 207 R N 2.455 122.946 120.500 -0.014 0.000 2.638 207 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 207 R C 0.373 176.573 176.300 -0.168 0.000 1.006 207 R CA 1.095 57.120 56.100 -0.124 0.000 1.088 207 R CB -0.159 30.060 30.300 -0.135 0.000 0.950 207 R HN 1.554 nan 8.270 nan 0.000 0.419 208 G N 2.141 110.711 108.800 -0.383 0.000 2.351 208 G HA2 0.167 4.127 3.960 -0.000 0.000 0.279 208 G HA3 0.167 4.127 3.960 -0.000 0.000 0.279 208 G C -2.144 172.647 174.900 -0.183 0.000 1.297 208 G CA -0.643 44.255 45.100 -0.337 0.000 0.886 208 G HN 0.591 nan 8.290 nan 0.000 0.493 209 L N 0.530 121.795 121.223 0.070 0.000 2.272 209 L HA 0.831 5.171 4.340 -0.000 0.000 0.289 209 L C -1.397 175.415 176.870 -0.096 0.000 1.032 209 L CA -1.143 53.843 54.840 0.244 0.000 0.810 209 L CB 0.544 42.794 42.059 0.320 0.000 1.205 209 L HN 0.499 nan 8.230 nan 0.000 0.422 210 Y N 4.445 124.828 120.300 0.139 0.000 2.341 210 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 210 Y C 0.045 175.966 175.900 0.035 0.000 0.965 210 Y CA -0.544 57.584 58.100 0.047 0.000 1.108 210 Y CB 1.579 40.032 38.460 -0.013 0.000 1.180 210 Y HN 0.512 nan 8.280 nan 0.000 0.458 211 R N 4.306 124.850 120.500 0.073 0.000 2.255 211 R HA 0.563 4.903 4.340 -0.000 0.000 0.326 211 R C -1.309 174.897 176.300 -0.157 0.000 0.986 211 R CA -0.437 55.573 56.100 -0.150 0.000 0.847 211 R CB 0.536 30.665 30.300 -0.286 0.000 1.111 211 R HN 0.746 nan 8.270 nan 0.000 0.452 212 I N 3.232 123.707 120.570 -0.159 0.000 2.304 212 I HA 0.158 4.327 4.170 -0.000 0.000 0.291 212 I C -0.142 175.962 176.117 -0.022 0.000 1.018 212 I CA -0.173 61.086 61.300 -0.069 0.000 1.260 212 I CB 1.823 39.810 38.000 -0.022 0.000 1.390 212 I HN 0.530 nan 8.210 nan 0.000 0.475 213 S N 6.968 122.659 115.700 -0.014 0.000 2.462 213 S HA 0.671 5.141 4.470 -0.000 0.000 0.294 213 S C -0.568 174.111 174.600 0.132 0.000 1.144 213 S CA -0.525 57.700 58.200 0.042 0.000 1.088 213 S CB 0.852 64.019 63.200 -0.055 0.000 1.009 213 S HN 0.454 nan 8.310 nan 0.000 0.484 214 F N 0.131 120.021 119.950 -0.099 0.000 2.569 214 F HA 0.876 5.403 4.527 -0.000 0.000 0.312 214 F C -0.270 175.388 175.800 -0.237 0.000 1.109 214 F CA -0.577 57.335 58.000 -0.146 0.000 0.919 214 F CB 1.516 40.432 39.000 -0.139 0.000 1.211 214 F HN 0.487 nan 8.300 nan 0.000 0.446 215 T N 0.807 115.263 114.554 -0.164 0.000 2.681 215 T HA 0.714 5.064 4.350 -0.000 0.000 0.296 215 T C -1.393 173.130 174.700 -0.295 0.000 1.157 215 T CA -0.189 61.697 62.100 -0.356 0.000 1.025 215 T CB 2.057 70.614 68.868 -0.519 0.000 1.441 215 T HN 1.068 nan 8.240 nan 0.000 0.504 216 T N -0.340 113.994 114.554 -0.366 0.000 2.754 216 T HA 0.693 5.043 4.350 -0.000 0.000 0.296 216 T C -1.902 172.612 174.700 -0.309 0.000 1.205 216 T CA -0.433 61.521 62.100 -0.243 0.000 1.009 216 T CB 0.777 69.534 68.868 -0.184 0.000 1.368 216 T HN 0.467 nan 8.240 nan 0.000 0.509 217 Y N 1.643 122.005 120.300 0.103 0.000 2.361 217 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 217 Y C 0.989 176.967 175.900 0.129 0.000 1.101 217 Y CA -1.105 57.071 58.100 0.128 0.000 1.137 217 Y CB 0.908 39.467 38.460 0.165 0.000 1.207 217 Y HN 0.240 nan 8.280 nan 0.000 0.463 218 K N 3.483 124.022 120.400 0.233 0.000 2.414 218 K HA 0.046 4.366 4.320 -0.000 0.000 0.272 218 K C -1.525 175.214 176.600 0.233 0.000 0.993 218 K CA -0.937 55.464 56.287 0.190 0.000 0.964 218 K CB 0.401 32.981 32.500 0.134 0.000 0.925 218 K HN 0.532 nan 8.250 nan 0.000 0.487 219 P HA 0.017 nan 4.420 nan 0.000 0.249 219 P C 0.552 177.975 177.300 0.205 0.000 1.229 219 P CA 0.085 63.289 63.100 0.174 0.000 0.788 219 P CB 0.290 32.079 31.700 0.147 0.000 1.072 220 G N 1.232 110.197 108.800 0.276 0.000 2.667 220 G HA2 0.322 4.282 3.960 -0.000 0.000 0.250 220 G HA3 0.322 4.282 3.960 -0.000 0.000 0.250 220 G C -0.438 174.602 174.900 0.234 0.000 1.212 220 G CA -0.301 44.995 45.100 0.327 0.000 0.874 220 G HN 0.392 nan 8.290 nan 0.000 0.561 221 E N -1.816 118.541 120.200 0.262 0.000 2.390 221 E HA 0.393 4.743 4.350 -0.000 0.000 0.277 221 E C -1.458 175.158 176.600 0.026 0.000 0.939 221 E CA -1.008 55.448 56.400 0.093 0.000 0.769 221 E CB 1.725 31.464 29.700 0.064 0.000 1.251 221 E HN 0.232 nan 8.360 nan 0.000 0.450 222 V N 2.405 122.138 119.914 -0.301 0.000 2.381 222 V HA 0.265 4.384 4.120 -0.000 0.000 0.257 222 V C -0.020 175.843 176.094 -0.385 0.000 1.057 222 V CA 0.384 62.278 62.300 -0.677 0.000 1.013 222 V CB -0.512 30.838 31.823 -0.788 0.000 1.069 222 V HN 0.646 nan 8.190 nan 0.000 0.484 223 K N 3.789 124.132 120.400 -0.094 0.000 2.572 223 K HA 0.607 4.927 4.320 -0.000 0.000 0.263 223 K C -0.002 176.531 176.600 -0.112 0.000 0.932 223 K CA 0.243 56.370 56.287 -0.266 0.000 0.838 223 K CB 1.988 34.196 32.500 -0.487 0.000 1.366 223 K HN 0.892 nan 8.250 nan 0.000 0.425 224 G N 1.269 109.830 108.800 -0.399 0.000 2.568 224 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.222 224 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.222 224 G C -0.636 174.227 174.900 -0.062 0.000 1.321 224 G CA -0.276 44.620 45.100 -0.341 0.000 0.893 224 G HN 1.176 nan 8.290 nan 0.000 0.569 225 S N -0.147 115.746 115.700 0.322 0.000 2.576 225 S HA 0.780 5.250 4.470 -0.000 0.000 0.276 225 S C -0.195 174.656 174.600 0.419 0.000 1.339 225 S CA 0.931 59.392 58.200 0.436 0.000 1.039 225 S CB 0.919 64.358 63.200 0.398 0.000 0.902 225 S HN 2.140 nan 8.310 nan 0.000 0.516 226 F N -0.648 119.486 119.950 0.307 0.000 2.719 226 F HA 0.742 5.269 4.527 -0.000 0.000 0.309 226 F C -1.547 174.287 175.800 0.058 0.000 1.138 226 F CA -1.364 56.712 58.000 0.126 0.000 0.943 226 F CB 1.193 40.302 39.000 0.182 0.000 1.304 226 F HN 0.589 nan 8.300 nan 0.000 0.445 227 V N 2.195 122.134 119.914 0.041 0.000 2.525 227 V HA 0.878 4.998 4.120 -0.000 0.000 0.299 227 V C -1.038 175.041 176.094 -0.025 0.000 1.034 227 V CA -0.306 61.815 62.300 -0.298 0.000 0.863 227 V CB 1.245 32.562 31.823 -0.843 0.000 0.999 227 V HN 1.462 nan 8.190 nan 0.000 0.423 228 A N 4.910 127.766 122.820 0.059 0.000 2.249 228 A HA 0.796 5.115 4.320 -0.000 0.000 0.314 228 A C 0.076 177.633 177.584 -0.046 0.000 1.290 228 A CA -0.300 51.749 52.037 0.020 0.000 0.893 228 A CB 0.814 19.838 19.000 0.041 0.000 1.165 228 A HN 0.911 nan 8.150 nan 0.000 0.530 229 S N 1.471 117.129 115.700 -0.070 0.000 2.429 229 S HA 0.487 4.956 4.470 -0.000 0.000 0.302 229 S C -0.285 174.264 174.600 -0.085 0.000 1.115 229 S CA -0.437 57.722 58.200 -0.068 0.000 1.095 229 S CB 1.128 64.295 63.200 -0.055 0.000 0.987 229 S HN 0.542 nan 8.310 nan 0.000 0.474 230 V N 3.188 123.049 119.914 -0.088 0.000 2.357 230 V HA 0.710 4.830 4.120 -0.000 0.000 0.284 230 V C 0.616 176.591 176.094 -0.198 0.000 1.018 230 V CA -0.556 61.655 62.300 -0.149 0.000 0.841 230 V CB 1.424 33.185 31.823 -0.104 0.000 0.991 230 V HN 0.911 nan 8.190 nan 0.000 0.437 231 G N 4.848 113.393 108.800 -0.424 0.000 2.461 231 G HA2 0.747 4.707 3.960 -0.000 0.000 0.323 231 G HA3 0.747 4.707 3.960 -0.000 0.000 0.323 231 G C -1.085 173.394 174.900 -0.703 0.000 1.229 231 G CA -0.644 44.110 45.100 -0.577 0.000 0.941 231 G HN 0.587 nan 8.290 nan 0.000 0.477 232 L N 1.862 122.934 121.223 -0.251 0.000 2.334 232 L HA 0.536 4.876 4.340 -0.000 0.000 0.276 232 L C -0.341 176.615 176.870 0.143 0.000 1.014 232 L CA -0.909 53.839 54.840 -0.155 0.000 0.815 232 L CB 2.246 44.229 42.059 -0.127 0.000 1.268 232 L HN 0.191 nan 8.230 nan 0.000 0.428 233 L N 2.957 124.248 121.223 0.114 0.000 2.298 233 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 233 L C -1.029 175.807 176.870 -0.057 0.000 1.013 233 L CA -0.359 54.578 54.840 0.161 0.000 0.824 233 L CB 1.377 43.550 42.059 0.191 0.000 1.221 233 L HN 0.440 nan 8.230 nan 0.000 0.418 234 F N 4.847 124.868 119.950 0.118 0.000 2.399 234 F HA 0.478 5.005 4.527 -0.000 0.000 0.328 234 F C -1.719 174.163 175.800 0.136 0.000 1.084 234 F CA -2.050 56.007 58.000 0.095 0.000 1.053 234 F CB 0.755 39.794 39.000 0.064 0.000 1.209 234 F HN 0.385 nan 8.300 nan 0.000 0.502 235 P HA 0.080 nan 4.420 nan 0.000 0.269 235 P C -2.553 174.776 177.300 0.048 0.000 1.215 235 P CA -1.011 62.118 63.100 0.048 0.000 0.780 235 P CB -0.218 31.475 31.700 -0.010 0.000 0.898 236 P HA 0.024 nan 4.420 nan 0.000 0.268 236 P C 0.842 178.119 177.300 -0.039 0.000 1.205 236 P CA 0.820 63.877 63.100 -0.070 0.000 0.771 236 P CB 0.308 31.820 31.700 -0.313 0.000 0.858 237 G N 2.544 111.350 108.800 0.010 0.000 2.217 237 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 237 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 237 G C 0.057 174.961 174.900 0.006 0.000 0.990 237 G CA -0.253 44.847 45.100 -0.001 0.000 0.627 237 G HN 0.521 nan 8.290 nan 0.000 0.522 238 I N 2.838 123.427 120.570 0.031 0.000 2.307 238 I HA 0.308 4.477 4.170 -0.000 0.000 0.289 238 I C -2.067 174.007 176.117 -0.072 0.000 1.021 238 I CA -2.112 59.199 61.300 0.017 0.000 1.224 238 I CB 1.548 39.614 38.000 0.110 0.000 1.376 238 I HN -0.123 nan 8.210 nan 0.000 0.470 239 P HA 0.085 nan 4.420 nan 0.000 0.268 239 P C 0.304 177.276 177.300 -0.547 0.000 1.204 239 P CA -0.136 62.831 63.100 -0.222 0.000 0.768 239 P CB 0.559 32.167 31.700 -0.153 0.000 0.842 240 G N 1.808 110.269 108.800 -0.565 0.000 2.544 240 G HA2 0.392 4.352 3.960 -0.000 0.000 0.242 240 G HA3 0.392 4.352 3.960 -0.000 0.000 0.242 240 G C -0.763 173.760 174.900 -0.627 0.000 1.247 240 G CA -0.217 44.295 45.100 -0.981 0.000 0.840 240 G HN 0.396 nan 8.290 nan 0.000 0.578 241 V N 0.962 120.522 119.914 -0.591 0.000 2.604 241 V HA 0.343 4.463 4.120 -0.000 0.000 0.305 241 V C 0.429 176.574 176.094 0.086 0.000 1.043 241 V CA -0.740 61.483 62.300 -0.128 0.000 0.888 241 V CB 1.944 33.737 31.823 -0.049 0.000 0.995 241 V HN 0.817 nan 8.190 nan 0.000 0.429 242 S N 6.144 121.893 115.700 0.083 0.000 2.562 242 S HA 0.258 4.728 4.470 -0.000 0.000 0.281 242 S C -2.165 172.517 174.600 0.136 0.000 1.333 242 S CA -0.494 57.775 58.200 0.115 0.000 1.052 242 S CB 0.645 63.899 63.200 0.090 0.000 0.884 242 S HN 0.670 nan 8.310 nan 0.000 0.506 243 P HA 0.159 nan 4.420 nan 0.000 0.271 243 P C -0.991 176.404 177.300 0.158 0.000 1.216 243 P CA -0.181 62.987 63.100 0.113 0.000 0.776 243 P CB 0.350 32.082 31.700 0.054 0.000 0.881 244 L N 4.006 125.362 121.223 0.222 0.000 2.292 244 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 244 L C 0.468 177.498 176.870 0.267 0.000 1.065 244 L CA -0.532 54.466 54.840 0.263 0.000 0.806 244 L CB 0.455 42.713 42.059 0.332 0.000 1.175 244 L HN 0.256 nan 8.230 nan 0.000 0.431 245 I N 2.567 123.290 120.570 0.255 0.000 2.619 245 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 245 I C -0.791 175.496 176.117 0.283 0.000 1.100 245 I CA -0.641 60.785 61.300 0.209 0.000 1.043 245 I CB 2.271 40.336 38.000 0.107 0.000 1.239 245 I HN 0.585 nan 8.210 nan 0.000 0.420 246 H N 2.572 121.727 119.070 0.141 0.000 3.068 246 H HA 0.199 4.755 4.556 -0.000 0.000 0.342 246 H C -0.057 175.402 175.328 0.220 0.000 1.284 246 H CA -0.127 56.051 56.048 0.217 0.000 1.181 246 H CB 2.576 32.481 29.762 0.238 0.000 1.898 246 H HN 0.659 nan 8.280 nan 0.000 0.540 247 S N 1.586 117.524 115.700 0.398 0.000 2.496 247 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 247 S C 0.690 175.647 174.600 0.596 0.000 0.996 247 S CA 0.009 58.490 58.200 0.468 0.000 0.927 247 S CB 0.202 63.636 63.200 0.391 0.000 0.774 247 S HN 0.470 nan 8.310 nan 0.000 0.524 248 N N 2.582 121.675 118.700 0.656 0.000 2.485 248 N HA 0.325 5.064 4.740 -0.000 0.000 0.243 248 N C -2.339 173.189 175.510 0.030 0.000 0.987 248 N CA -2.067 51.138 53.050 0.258 0.000 0.940 248 N CB 1.753 40.308 38.487 0.114 0.000 1.122 248 N HN -0.027 nan 8.380 nan 0.000 0.509 249 P HA -0.087 nan 4.420 nan 0.000 0.218 249 P C 0.599 177.767 177.300 -0.220 0.000 1.148 249 P CA 1.253 64.138 63.100 -0.358 0.000 0.822 249 P CB 0.539 31.876 31.700 -0.604 0.000 0.784 250 E N -0.401 119.698 120.200 -0.169 0.000 2.072 250 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 250 E C 1.999 178.502 176.600 -0.161 0.000 0.985 250 E CA 0.886 57.199 56.400 -0.144 0.000 0.801 250 E CB -0.284 29.353 29.700 -0.104 0.000 0.750 250 E HN 0.190 nan 8.360 nan 0.000 0.452 251 E N 0.793 120.860 120.200 -0.223 0.000 2.072 251 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 251 E C 1.845 178.313 176.600 -0.220 0.000 0.985 251 E CA 0.435 56.650 56.400 -0.309 0.000 0.801 251 E CB -0.160 29.098 29.700 -0.736 0.000 0.750 251 E HN 0.077 nan 8.360 nan 0.000 0.452 252 L N 1.012 122.138 121.223 -0.161 0.000 2.042 252 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 252 L C 2.331 179.132 176.870 -0.115 0.000 1.076 252 L CA 2.077 56.900 54.840 -0.027 0.000 0.749 252 L CB -0.743 41.357 42.059 0.069 0.000 0.893 252 L HN 0.250 nan 8.230 nan 0.000 0.432 253 Q N -0.697 119.001 119.800 -0.171 0.000 2.084 253 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 253 Q C 2.191 178.083 176.000 -0.180 0.000 0.978 253 Q CA 1.844 57.515 55.803 -0.220 0.000 0.844 253 Q CB -0.060 28.559 28.738 -0.198 0.000 0.898 253 Q HN 0.513 nan 8.270 nan 0.000 0.426 254 K N -0.093 120.229 120.400 -0.130 0.000 2.063 254 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 254 K C 2.212 178.769 176.600 -0.071 0.000 1.048 254 K CA 1.842 58.073 56.287 -0.092 0.000 0.928 254 K CB -0.037 32.419 32.500 -0.072 0.000 0.713 254 K HN 0.391 nan 8.250 nan 0.000 0.442 255 Q N -0.152 119.614 119.800 -0.057 0.000 2.096 255 Q HA -0.029 4.311 4.340 -0.000 0.000 0.197 255 Q C 2.205 178.189 176.000 -0.028 0.000 0.964 255 Q CA 1.037 56.836 55.803 -0.007 0.000 0.838 255 Q CB -0.068 28.703 28.738 0.054 0.000 0.906 255 Q HN 0.307 nan 8.270 nan 0.000 0.444 256 A N 1.144 123.884 122.820 -0.134 0.000 1.902 256 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 256 A C 2.044 179.524 177.584 -0.173 0.000 1.181 256 A CA 1.115 52.991 52.037 -0.269 0.000 0.623 256 A CB -0.642 17.823 19.000 -0.891 0.000 0.818 256 A HN 0.294 nan 8.150 nan 0.000 0.443 257 I N -0.458 120.007 120.570 -0.174 0.000 2.179 257 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 257 I C 3.018 179.110 176.117 -0.042 0.000 1.088 257 I CA 1.075 62.310 61.300 -0.108 0.000 1.357 257 I CB -0.372 37.564 38.000 -0.107 0.000 1.051 257 I HN 0.390 nan 8.210 nan 0.000 0.409 258 A N 0.753 123.556 122.820 -0.028 0.000 1.883 258 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 258 A C 2.542 180.140 177.584 0.024 0.000 1.186 258 A CA 2.016 54.053 52.037 0.001 0.000 0.624 258 A CB -0.950 18.054 19.000 0.007 0.000 0.822 258 A HN 0.451 nan 8.150 nan 0.000 0.444 259 A N -0.768 122.079 122.820 0.044 0.000 1.908 259 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 259 A C 2.100 179.734 177.584 0.083 0.000 1.181 259 A CA 1.883 53.968 52.037 0.080 0.000 0.627 259 A CB -0.481 18.600 19.000 0.135 0.000 0.818 259 A HN 0.649 nan 8.150 nan 0.000 0.445 260 E N -0.284 119.963 120.200 0.078 0.000 2.051 260 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 260 E C 1.890 178.521 176.600 0.053 0.000 0.979 260 E CA 1.155 57.605 56.400 0.084 0.000 0.803 260 E CB -0.105 29.644 29.700 0.080 0.000 0.761 260 E HN 0.763 nan 8.360 nan 0.000 0.451 261 E N 0.230 120.449 120.200 0.030 0.000 2.204 261 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 261 E C 2.053 178.667 176.600 0.024 0.000 0.989 261 E CA 0.560 56.973 56.400 0.021 0.000 0.824 261 E CB -0.036 29.669 29.700 0.008 0.000 0.756 261 E HN 0.036 nan 8.360 nan 0.000 0.477 262 S N 0.747 116.465 115.700 0.029 0.000 2.382 262 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 262 S C 1.769 176.387 174.600 0.031 0.000 1.027 262 S CA 0.769 58.987 58.200 0.029 0.000 0.991 262 S CB -0.034 63.186 63.200 0.034 0.000 0.823 262 S HN 0.187 nan 8.310 nan 0.000 0.469 263 L N 0.744 121.991 121.223 0.039 0.000 2.610 263 L HA 0.235 4.575 4.340 -0.000 0.000 0.232 263 L C 0.821 177.711 176.870 0.032 0.000 1.149 263 L CA 0.155 55.017 54.840 0.038 0.000 0.872 263 L CB -0.558 41.530 42.059 0.049 0.000 0.992 263 L HN 0.335 nan 8.230 nan 0.000 0.447 264 K N 0.000 120.417 120.400 0.029 0.000 2.780 264 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 264 K CA 0.000 56.301 56.287 0.023 0.000 0.838 264 K CB 0.000 32.512 32.500 0.019 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543