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 2e91_1_B DATA FIRST_RESID 5 DATA SEQUENCE KMEAKIDELI NNDPVWSSQN ESLISKPYNH ILLXXXXXXX LNLIVQINRV DATA SEQUENCE MNLPKDQLAI VSQIVELLHN SSLLIDDIED NAPLRRGQTT SHLIFGVPST DATA SEQUENCE INTANYMYFR AMQLVSQLTT KEPLYHNLIT IFNEELINLH RGQGLDIYWR DATA SEQUENCE DFLPEIIPTQ EMYLNMVMNK TGGLFRLTLR LMEALSPSXX XXHSLVPFIN DATA SEQUENCE LLGIIYQIRD DYLNLKDFQX XXXXXXAEDI TEGKLSFPIV HALNFTKTKG DATA SEQUENCE QTEQHNEILR ILLLRTSDKD IKLKLIQILE FDTNSLAYTK NFINQLVNMI DATA SEQUENCE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.600 176.600 0.000 0.000 0.988 5 K CA 0.000 56.287 56.287 0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 6 M N 1.386 120.986 119.600 0.000 0.000 2.077 6 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 6 M C 1.158 177.459 176.300 0.001 0.000 1.070 6 M CA 1.982 57.282 55.300 0.001 0.000 1.125 6 M CB -0.298 32.303 32.600 0.000 0.000 1.339 6 M HN 0.290 nan 8.290 nan 0.000 0.409 7 E N 0.234 120.435 120.200 0.000 0.000 2.097 7 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 7 E C 1.979 178.579 176.600 0.001 0.000 1.000 7 E CA 1.541 57.941 56.400 0.000 0.000 0.804 7 E CB -0.202 29.498 29.700 0.000 0.000 0.740 7 E HN 0.669 nan 8.360 nan 0.000 0.454 8 A N 1.883 124.703 122.820 0.000 0.000 1.865 8 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 8 A C 2.017 179.601 177.584 0.001 0.000 1.191 8 A CA 1.517 53.554 52.037 0.001 0.000 0.623 8 A CB -0.316 18.685 19.000 0.000 0.000 0.826 8 A HN 0.030 nan 8.150 nan 0.000 0.444 9 K N -0.440 119.960 120.400 0.001 0.000 2.097 9 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 9 K C 1.866 178.468 176.600 0.002 0.000 1.049 9 K CA 1.059 57.348 56.287 0.002 0.000 0.933 9 K CB -0.455 32.046 32.500 0.002 0.000 0.717 9 K HN 0.465 nan 8.250 nan 0.000 0.442 10 I N 1.472 122.043 120.570 0.002 0.000 2.286 10 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 10 I C 2.192 178.310 176.117 0.002 0.000 1.104 10 I CA 1.343 62.645 61.300 0.002 0.000 1.397 10 I CB -1.046 36.955 38.000 0.002 0.000 1.072 10 I HN 0.190 nan 8.210 nan 0.000 0.417 11 D N 1.014 121.414 120.400 0.001 0.000 2.123 11 D HA -0.282 4.358 4.640 -0.000 0.000 0.196 11 D C 2.165 178.466 176.300 0.002 0.000 0.992 11 D CA 1.563 55.564 54.000 0.001 0.000 0.833 11 D CB 0.052 40.852 40.800 0.001 0.000 0.954 11 D HN 0.410 nan 8.370 nan 0.000 0.455 12 E N -0.905 119.296 120.200 0.002 0.000 2.150 12 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 12 E C 2.051 178.654 176.600 0.005 0.000 0.985 12 E CA 0.540 56.942 56.400 0.003 0.000 0.814 12 E CB -0.181 29.521 29.700 0.003 0.000 0.752 12 E HN 0.321 nan 8.360 nan 0.000 0.466 13 L N 1.424 122.650 121.223 0.005 0.000 2.005 13 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 13 L C 2.332 179.206 176.870 0.007 0.000 1.072 13 L CA 1.732 56.576 54.840 0.008 0.000 0.744 13 L CB -0.441 41.622 42.059 0.008 0.000 0.895 13 L HN 0.441 nan 8.230 nan 0.000 0.433 14 I N -3.549 117.024 120.570 0.004 0.000 2.830 14 I HA -0.088 4.082 4.170 -0.000 0.000 0.263 14 I C 1.408 177.525 176.117 0.001 0.000 1.230 14 I CA 1.130 62.431 61.300 0.002 0.000 1.480 14 I CB -0.638 37.362 38.000 -0.000 0.000 1.095 14 I HN 0.266 nan 8.210 nan 0.000 0.455 15 N N 1.457 120.158 118.700 0.002 0.000 2.336 15 N HA 0.128 4.868 4.740 -0.000 0.000 0.189 15 N C -0.086 175.426 175.510 0.002 0.000 1.113 15 N CA 0.121 53.171 53.050 0.001 0.000 0.858 15 N CB 0.161 38.648 38.487 0.001 0.000 0.970 15 N HN 0.465 nan 8.380 nan 0.000 0.471 16 N N 0.626 119.329 118.700 0.005 0.000 2.471 16 N HA 0.174 4.914 4.740 -0.000 0.000 0.288 16 N C -0.732 174.784 175.510 0.010 0.000 1.220 16 N CA -0.381 52.674 53.050 0.008 0.000 0.893 16 N CB 1.322 39.816 38.487 0.012 0.000 1.256 16 N HN -0.089 nan 8.380 nan 0.000 0.534 17 D N 0.993 121.401 120.400 0.013 0.000 2.368 17 D HA 0.180 4.820 4.640 -0.000 0.000 0.240 17 D C -1.818 174.498 176.300 0.026 0.000 1.169 17 D CA -0.491 53.518 54.000 0.015 0.000 0.906 17 D CB 0.142 40.953 40.800 0.018 0.000 1.187 17 D HN 0.282 nan 8.370 nan 0.000 0.435 18 P HA 0.021 nan 4.420 nan 0.000 0.268 18 P C -0.460 176.895 177.300 0.091 0.000 1.204 18 P CA -0.283 62.844 63.100 0.045 0.000 0.768 18 P CB 0.565 32.279 31.700 0.023 0.000 0.842 19 V N 4.916 124.891 119.914 0.102 0.000 2.470 19 V HA 0.098 4.218 4.120 -0.000 0.000 0.276 19 V C 0.193 176.431 176.094 0.240 0.000 1.040 19 V CA 0.081 62.456 62.300 0.125 0.000 1.008 19 V CB -0.008 31.858 31.823 0.071 0.000 0.990 19 V HN 0.662 nan 8.190 nan 0.000 0.477 20 W N 5.825 127.118 121.300 -0.011 0.000 2.830 20 W HA 0.560 5.219 4.660 -0.000 0.000 0.335 20 W C -0.098 176.417 176.519 -0.006 0.000 1.043 20 W CA -0.658 56.679 57.345 -0.013 0.000 1.239 20 W CB 2.327 31.781 29.460 -0.009 0.000 1.378 20 W HN 0.667 nan 8.180 nan 0.000 0.456 21 S N 1.814 117.186 115.700 -0.546 0.000 2.747 21 S HA 0.268 4.737 4.470 -0.000 0.000 0.300 21 S C 0.944 175.240 174.600 -0.506 0.000 1.121 21 S CA 0.020 57.983 58.200 -0.394 0.000 0.995 21 S CB 1.684 64.708 63.200 -0.292 0.000 1.113 21 S HN 0.513 nan 8.310 nan 0.000 0.547 22 S N 0.403 115.956 115.700 -0.245 0.000 2.383 22 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 22 S C 1.698 176.180 174.600 -0.197 0.000 1.026 22 S CA 1.653 59.758 58.200 -0.158 0.000 0.981 22 S CB -0.826 62.330 63.200 -0.074 0.000 0.818 22 S HN 0.732 nan 8.310 nan 0.000 0.472 23 Q N 1.778 121.447 119.800 -0.219 0.000 2.079 23 Q HA 0.057 4.397 4.340 -0.000 0.000 0.200 23 Q C 2.127 177.951 176.000 -0.294 0.000 0.974 23 Q CA 1.615 57.302 55.803 -0.194 0.000 0.840 23 Q CB -0.531 28.114 28.738 -0.155 0.000 0.898 23 Q HN 0.510 nan 8.270 nan 0.000 0.430 24 N N 0.519 118.891 118.700 -0.547 0.000 2.084 24 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 24 N C 1.688 176.832 175.510 -0.610 0.000 1.030 24 N CA 1.371 53.922 53.050 -0.833 0.000 0.849 24 N CB -0.304 37.101 38.487 -1.803 0.000 1.012 24 N HN 0.260 nan 8.380 nan 0.000 0.423 25 E N 0.949 120.841 120.200 -0.514 0.000 2.097 25 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 25 E C 1.804 178.454 176.600 0.084 0.000 1.000 25 E CA 1.421 57.893 56.400 0.119 0.000 0.804 25 E CB -0.270 29.548 29.700 0.197 0.000 0.740 25 E HN 0.183 nan 8.360 nan 0.000 0.454 26 S N -0.120 115.569 115.700 -0.018 0.000 2.368 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 26 S C 1.921 176.522 174.600 0.002 0.000 1.030 26 S CA 1.049 59.253 58.200 0.007 0.000 0.999 26 S CB -0.323 62.870 63.200 -0.013 0.000 0.844 26 S HN 0.257 nan 8.310 nan 0.000 0.459 27 L N 1.120 122.323 121.223 -0.033 0.000 2.013 27 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 27 L C 2.173 179.039 176.870 -0.006 0.000 1.073 27 L CA 1.021 55.850 54.840 -0.018 0.000 0.753 27 L CB -0.580 41.459 42.059 -0.034 0.000 0.890 27 L HN 0.309 nan 8.230 nan 0.000 0.432 28 I N -0.585 120.005 120.570 0.033 0.000 2.493 28 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 28 I C 2.326 178.468 176.117 0.041 0.000 1.160 28 I CA 1.311 62.636 61.300 0.042 0.000 1.445 28 I CB -0.855 37.202 38.000 0.096 0.000 1.086 28 I HN 0.170 nan 8.210 nan 0.000 0.433 29 S N -0.038 115.701 115.700 0.065 0.000 2.558 29 S HA 0.026 4.496 4.470 -0.000 0.000 0.217 29 S C 1.761 176.365 174.600 0.007 0.000 0.975 29 S CA 0.006 58.258 58.200 0.088 0.000 0.912 29 S CB 0.152 63.428 63.200 0.127 0.000 0.776 29 S HN 0.398 nan 8.310 nan 0.000 0.526 30 K N 1.655 121.974 120.400 -0.135 0.000 2.044 30 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 30 K C -0.983 175.189 176.600 -0.712 0.000 1.049 30 K CA 1.568 57.643 56.287 -0.353 0.000 0.927 30 K CB -1.166 31.071 32.500 -0.439 0.000 0.713 30 K HN 0.267 nan 8.250 nan 0.000 0.443 31 P HA -0.162 nan 4.420 nan 0.000 0.218 31 P C 0.976 178.230 177.300 -0.076 0.000 1.149 31 P CA 1.020 63.769 63.100 -0.584 0.000 0.817 31 P CB 0.008 31.545 31.700 -0.273 0.000 0.785 32 Y N 0.610 120.839 120.300 -0.118 0.000 2.184 32 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 32 Y C 1.901 177.810 175.900 0.014 0.000 1.129 32 Y CA 1.448 59.535 58.100 -0.022 0.000 1.144 32 Y CB -0.733 37.723 38.460 -0.006 0.000 0.995 32 Y HN -0.147 nan 8.280 nan 0.000 0.513 33 N N -0.536 118.238 118.700 0.123 0.000 2.289 33 N HA -0.225 4.515 4.740 -0.000 0.000 0.184 33 N C 1.911 177.428 175.510 0.011 0.000 1.016 33 N CA 1.446 54.527 53.050 0.053 0.000 0.872 33 N CB -0.767 37.786 38.487 0.110 0.000 0.973 33 N HN 0.570 nan 8.380 nan 0.000 0.433 34 H N 0.733 119.803 119.070 0.000 0.000 2.387 34 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 34 H C 1.925 177.252 175.328 -0.001 0.000 1.090 34 H CA 0.839 56.935 56.048 0.080 0.000 1.332 34 H CB -0.152 29.789 29.762 0.297 0.000 1.386 34 H HN 0.191 nan 8.280 nan 0.000 0.516 35 I N 0.740 121.251 120.570 -0.098 0.000 3.001 35 I HA -0.163 4.007 4.170 -0.000 0.000 0.268 35 I C 1.901 177.878 176.117 -0.233 0.000 1.267 35 I CA 0.238 61.434 61.300 -0.173 0.000 1.472 35 I CB -0.045 37.876 38.000 -0.131 0.000 1.089 35 I HN 0.213 nan 8.210 nan 0.000 0.468 36 L N 0.362 121.433 121.223 -0.253 0.000 2.201 36 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 36 L C 1.313 178.108 176.870 -0.124 0.000 1.105 36 L CA 0.366 55.095 54.840 -0.185 0.000 0.775 36 L CB -0.524 41.452 42.059 -0.138 0.000 0.913 36 L HN 0.190 nan 8.230 nan 0.000 0.440 46 N N 0.188 118.887 118.700 -0.002 0.000 2.309 46 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 46 N C 1.750 177.274 175.510 0.024 0.000 1.018 46 N CA 1.818 54.876 53.050 0.013 0.000 0.876 46 N CB -0.079 38.418 38.487 0.018 0.000 0.972 46 N HN 0.417 nan 8.380 nan 0.000 0.434 47 L N 0.314 121.551 121.223 0.024 0.000 2.083 47 L HA 0.075 4.415 4.340 -0.000 0.000 0.209 47 L C 1.871 178.770 176.870 0.048 0.000 1.083 47 L CA 1.435 56.307 54.840 0.053 0.000 0.752 47 L CB -0.405 41.688 42.059 0.055 0.000 0.899 47 L HN 0.264 nan 8.230 nan 0.000 0.433 48 I N -1.635 118.946 120.570 0.018 0.000 2.315 48 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 48 I C 2.266 178.397 176.117 0.023 0.000 1.117 48 I CA 1.032 62.343 61.300 0.018 0.000 1.404 48 I CB -0.328 37.672 38.000 -0.000 0.000 1.071 48 I HN 0.114 nan 8.210 nan 0.000 0.419 49 V N 0.420 120.345 119.914 0.019 0.000 2.223 49 V HA -0.281 3.839 4.120 -0.000 0.000 0.244 49 V C 2.521 178.628 176.094 0.022 0.000 1.045 49 V CA 1.641 63.952 62.300 0.018 0.000 1.000 49 V CB -0.856 30.976 31.823 0.015 0.000 0.635 49 V HN 0.396 nan 8.190 nan 0.000 0.445 50 Q N -0.093 119.724 119.800 0.028 0.000 2.029 50 Q HA -0.223 4.117 4.340 -0.000 0.000 0.209 50 Q C 2.216 178.232 176.000 0.027 0.000 0.999 50 Q CA 2.182 58.002 55.803 0.028 0.000 0.857 50 Q CB -0.754 28.008 28.738 0.041 0.000 0.926 50 Q HN 0.626 nan 8.270 nan 0.000 0.415 51 I N 0.842 121.438 120.570 0.043 0.000 2.335 51 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 51 I C 2.086 178.221 176.117 0.030 0.000 1.129 51 I CA 0.924 62.250 61.300 0.044 0.000 1.402 51 I CB -0.494 37.550 38.000 0.073 0.000 1.069 51 I HN 0.347 nan 8.210 nan 0.000 0.424 52 N N 1.163 119.878 118.700 0.026 0.000 2.573 52 N HA -0.127 4.613 4.740 -0.000 0.000 0.187 52 N C 1.666 177.184 175.510 0.014 0.000 1.107 52 N CA 0.253 53.315 53.050 0.020 0.000 0.918 52 N CB 0.134 38.632 38.487 0.018 0.000 0.966 52 N HN 0.366 nan 8.380 nan 0.000 0.448 53 R N -0.480 120.026 120.500 0.010 0.000 2.276 53 R HA 0.031 4.371 4.340 -0.000 0.000 0.203 53 R C 1.408 177.708 176.300 -0.001 0.000 1.017 53 R CA 0.406 56.507 56.100 0.003 0.000 1.010 53 R CB 0.402 30.701 30.300 -0.001 0.000 0.900 53 R HN 0.130 nan 8.270 nan 0.000 0.469 54 V N -0.241 119.675 119.914 0.003 0.000 3.379 54 V HA 0.012 4.132 4.120 -0.000 0.000 0.249 54 V C 1.625 177.726 176.094 0.011 0.000 1.184 54 V CA 0.707 63.009 62.300 0.003 0.000 1.106 54 V CB 0.390 32.215 31.823 0.004 0.000 0.826 54 V HN 0.183 nan 8.190 nan 0.000 0.465 55 M N -0.758 118.852 119.600 0.017 0.000 2.534 55 M HA 0.285 4.765 4.480 -0.000 0.000 0.263 55 M C 0.506 176.815 176.300 0.016 0.000 1.152 55 M CA 0.333 55.645 55.300 0.020 0.000 1.145 55 M CB -0.772 31.844 32.600 0.027 0.000 1.333 55 M HN 0.390 nan 8.290 nan 0.000 0.477 56 N N 2.516 121.224 118.700 0.014 0.000 2.688 56 N HA -0.157 4.583 4.740 -0.000 0.000 0.258 56 N C -0.798 174.720 175.510 0.013 0.000 1.016 56 N CA 0.421 53.478 53.050 0.011 0.000 0.747 56 N CB -1.789 36.703 38.487 0.008 0.000 0.895 56 N HN 0.421 nan 8.380 nan 0.000 0.543 57 L N 0.748 121.980 121.223 0.016 0.000 2.395 57 L HA 0.378 4.718 4.340 -0.000 0.000 0.269 57 L C -1.329 175.549 176.870 0.014 0.000 1.133 57 L CA -1.550 53.300 54.840 0.016 0.000 0.812 57 L CB 0.183 42.254 42.059 0.019 0.000 1.125 57 L HN -0.056 nan 8.230 nan 0.000 0.452 58 P HA 0.037 nan 4.420 nan 0.000 0.269 58 P C -0.158 177.149 177.300 0.011 0.000 1.215 58 P CA -0.237 62.870 63.100 0.011 0.000 0.780 58 P CB 0.707 32.413 31.700 0.011 0.000 0.898 59 K N 1.142 121.548 120.400 0.010 0.000 2.113 59 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 59 K C 1.328 177.935 176.600 0.011 0.000 1.047 59 K CA 1.585 57.878 56.287 0.010 0.000 0.928 59 K CB -0.312 32.193 32.500 0.009 0.000 0.716 59 K HN 0.468 nan 8.250 nan 0.000 0.446 60 D N 0.918 121.324 120.400 0.010 0.000 2.097 60 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 60 D C 2.055 178.362 176.300 0.012 0.000 0.984 60 D CA 1.078 55.084 54.000 0.010 0.000 0.826 60 D CB -0.108 40.697 40.800 0.009 0.000 0.973 60 D HN 0.258 nan 8.370 nan 0.000 0.460 61 Q N 0.144 119.952 119.800 0.013 0.000 2.061 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 61 Q C 2.286 178.296 176.000 0.017 0.000 0.984 61 Q CA 0.938 56.750 55.803 0.016 0.000 0.846 61 Q CB -0.195 28.553 28.738 0.018 0.000 0.902 61 Q HN 0.109 nan 8.270 nan 0.000 0.421 62 L N 0.251 121.484 121.223 0.016 0.000 2.189 62 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 62 L C 2.045 178.924 176.870 0.015 0.000 1.097 62 L CA 1.925 56.774 54.840 0.016 0.000 0.764 62 L CB -0.547 41.521 42.059 0.014 0.000 0.900 62 L HN 0.289 nan 8.230 nan 0.000 0.436 63 A N -0.562 122.267 122.820 0.014 0.000 1.898 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 63 A C 2.226 179.820 177.584 0.016 0.000 1.181 63 A CA 1.799 53.844 52.037 0.014 0.000 0.620 63 A CB -0.655 18.353 19.000 0.014 0.000 0.819 63 A HN 0.445 nan 8.150 nan 0.000 0.442 64 I N -0.591 119.988 120.570 0.015 0.000 2.142 64 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 64 I C 2.392 178.521 176.117 0.020 0.000 1.078 64 I CA 1.144 62.453 61.300 0.015 0.000 1.343 64 I CB -0.470 37.538 38.000 0.013 0.000 1.046 64 I HN 0.140 nan 8.210 nan 0.000 0.405 65 V N 0.201 120.128 119.914 0.022 0.000 2.282 65 V HA -0.371 3.749 4.120 -0.000 0.000 0.249 65 V C 2.663 178.772 176.094 0.025 0.000 1.057 65 V CA 2.435 64.751 62.300 0.027 0.000 1.032 65 V CB -0.634 31.204 31.823 0.025 0.000 0.645 65 V HN 0.473 nan 8.190 nan 0.000 0.447 66 S N -1.334 114.376 115.700 0.018 0.000 2.368 66 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 66 S C 2.022 176.637 174.600 0.025 0.000 1.030 66 S CA 2.040 60.248 58.200 0.013 0.000 0.999 66 S CB -0.214 62.991 63.200 0.009 0.000 0.844 66 S HN 0.707 nan 8.310 nan 0.000 0.459 67 Q N 0.145 119.963 119.800 0.030 0.000 2.084 67 Q HA -0.037 4.303 4.340 -0.000 0.000 0.202 67 Q C 2.179 178.209 176.000 0.050 0.000 0.978 67 Q CA 1.692 57.519 55.803 0.040 0.000 0.844 67 Q CB -0.253 28.502 28.738 0.027 0.000 0.898 67 Q HN 0.588 nan 8.270 nan 0.000 0.426 68 I N -0.181 120.417 120.570 0.048 0.000 2.127 68 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 68 I C 2.182 178.355 176.117 0.094 0.000 1.075 68 I CA 1.034 62.378 61.300 0.074 0.000 1.334 68 I CB -0.349 37.699 38.000 0.079 0.000 1.040 68 I HN 0.069 nan 8.210 nan 0.000 0.405 69 V N 0.576 120.527 119.914 0.062 0.000 2.332 69 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 69 V C 2.513 178.651 176.094 0.074 0.000 1.055 69 V CA 1.745 64.069 62.300 0.039 0.000 1.038 69 V CB -0.641 31.166 31.823 -0.025 0.000 0.651 69 V HN 0.404 nan 8.190 nan 0.000 0.450 70 E N -0.048 120.201 120.200 0.082 0.000 2.072 70 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 70 E C 2.212 178.943 176.600 0.218 0.000 0.985 70 E CA 1.074 57.555 56.400 0.135 0.000 0.801 70 E CB -0.347 29.424 29.700 0.118 0.000 0.750 70 E HN 0.520 nan 8.360 nan 0.000 0.452 71 L N 0.365 121.701 121.223 0.190 0.000 1.976 71 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 71 L C 2.652 179.643 176.870 0.202 0.000 1.071 71 L CA 1.049 56.003 54.840 0.190 0.000 0.746 71 L CB -0.589 41.502 42.059 0.053 0.000 0.890 71 L HN 0.112 nan 8.230 nan 0.000 0.432 72 L N -1.052 120.287 121.223 0.194 0.000 1.990 72 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 72 L C 2.716 179.693 176.870 0.178 0.000 1.072 72 L CA 1.645 56.618 54.840 0.221 0.000 0.755 72 L CB -0.824 41.307 42.059 0.120 0.000 0.889 72 L HN 0.351 nan 8.230 nan 0.000 0.432 73 H N 0.365 119.467 119.070 0.053 0.000 2.290 73 H HA -0.154 4.402 4.556 0.000 0.000 0.298 73 H C 2.194 177.541 175.328 0.031 0.000 1.087 73 H CA 2.091 58.141 56.048 0.003 0.000 1.291 73 H CB 0.039 29.769 29.762 -0.052 0.000 1.369 73 H HN 0.230 nan 8.280 nan 0.000 0.492 74 N N -0.185 118.516 118.700 0.002 0.000 2.142 74 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 74 N C 2.086 177.574 175.510 -0.036 0.000 1.023 74 N CA 1.388 54.397 53.050 -0.067 0.000 0.852 74 N CB -0.363 38.101 38.487 -0.039 0.000 0.998 74 N HN 0.315 nan 8.380 nan 0.000 0.424 75 S N 0.687 116.420 115.700 0.054 0.000 2.382 75 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 75 S C 2.217 176.746 174.600 -0.118 0.000 1.027 75 S CA 1.416 59.558 58.200 -0.098 0.000 0.991 75 S CB -0.332 62.629 63.200 -0.398 0.000 0.823 75 S HN 0.588 nan 8.310 nan 0.000 0.469 76 S N 1.947 117.640 115.700 -0.012 0.000 2.402 76 S HA 0.042 4.512 4.470 -0.000 0.000 0.229 76 S C 1.788 176.349 174.600 -0.066 0.000 1.021 76 S CA 0.722 58.935 58.200 0.022 0.000 0.974 76 S CB -0.620 62.586 63.200 0.009 0.000 0.800 76 S HN 0.455 nan 8.310 nan 0.000 0.484 77 L N 0.496 121.633 121.223 -0.144 0.000 2.131 77 L HA 0.089 4.429 4.340 -0.000 0.000 0.206 77 L C 2.654 179.509 176.870 -0.025 0.000 1.087 77 L CA 0.743 55.519 54.840 -0.107 0.000 0.767 77 L CB -0.679 41.277 42.059 -0.172 0.000 0.917 77 L HN 0.299 nan 8.230 nan 0.000 0.441 78 L N 0.002 121.214 121.223 -0.019 0.000 2.013 78 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 78 L C 2.505 179.400 176.870 0.041 0.000 1.073 78 L CA 1.647 56.510 54.840 0.039 0.000 0.753 78 L CB -0.343 41.736 42.059 0.034 0.000 0.890 78 L HN 0.239 nan 8.230 nan 0.000 0.432 79 I N -0.560 120.011 120.570 0.002 0.000 2.353 79 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 79 I C 2.148 178.261 176.117 -0.007 0.000 1.119 79 I CA 1.271 62.572 61.300 0.003 0.000 1.417 79 I CB -0.282 37.735 38.000 0.029 0.000 1.078 79 I HN 0.272 nan 8.210 nan 0.000 0.421 80 D N 1.171 121.568 120.400 -0.004 0.000 2.123 80 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 80 D C 1.732 178.037 176.300 0.008 0.000 0.992 80 D CA 1.568 55.567 54.000 -0.003 0.000 0.833 80 D CB 0.066 40.864 40.800 -0.003 0.000 0.954 80 D HN 0.211 nan 8.370 nan 0.000 0.455 81 D N -0.299 120.123 120.400 0.037 0.000 2.144 81 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 81 D C 2.224 178.492 176.300 -0.053 0.000 0.978 81 D CA 0.556 54.607 54.000 0.085 0.000 0.833 81 D CB -0.135 40.790 40.800 0.208 0.000 0.961 81 D HN 0.407 nan 8.370 nan 0.000 0.470 82 I N 1.020 121.464 120.570 -0.209 0.000 2.252 82 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 82 I C 2.192 178.183 176.117 -0.210 0.000 1.102 82 I CA 1.042 62.066 61.300 -0.460 0.000 1.385 82 I CB -0.090 37.737 38.000 -0.289 0.000 1.064 82 I HN -0.072 nan 8.210 nan 0.000 0.414 83 E N 0.428 120.568 120.200 -0.099 0.000 2.204 83 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 83 E C 0.669 177.249 176.600 -0.034 0.000 0.989 83 E CA 0.967 57.336 56.400 -0.051 0.000 0.824 83 E CB 0.085 29.773 29.700 -0.021 0.000 0.756 83 E HN 0.442 nan 8.360 nan 0.000 0.477 84 D N -0.074 120.312 120.400 -0.023 0.000 2.402 84 D HA 0.003 4.643 4.640 -0.000 0.000 0.216 84 D C -0.178 176.128 176.300 0.010 0.000 1.128 84 D CA -0.055 53.948 54.000 0.004 0.000 0.833 84 D CB 0.047 40.864 40.800 0.027 0.000 0.971 84 D HN -0.033 nan 8.370 nan 0.000 0.503 85 N N 0.971 119.660 118.700 -0.019 0.000 2.716 85 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 85 N C -0.724 174.847 175.510 0.101 0.000 1.033 85 N CA 0.650 53.713 53.050 0.022 0.000 0.727 85 N CB -1.000 37.494 38.487 0.012 0.000 0.950 85 N HN 0.253 nan 8.380 nan 0.000 0.541 86 A N 0.730 123.643 122.820 0.156 0.000 2.362 86 A HA 0.459 4.779 4.320 -0.000 0.000 0.276 86 A C -0.763 176.917 177.584 0.159 0.000 1.153 86 A CA -0.797 51.328 52.037 0.147 0.000 0.813 86 A CB 0.746 19.823 19.000 0.128 0.000 1.081 86 A HN 0.311 nan 8.150 nan 0.000 0.507 87 P HA 0.103 nan 4.420 nan 0.000 0.230 87 P C -0.063 177.237 177.300 -0.001 0.000 1.168 87 P CA 0.710 63.818 63.100 0.013 0.000 0.793 87 P CB 0.266 31.974 31.700 0.014 0.000 0.851 88 L N -0.849 120.393 121.223 0.031 0.000 2.371 88 L HA 0.650 4.990 4.340 -0.000 0.000 0.262 88 L C -0.206 176.695 176.870 0.051 0.000 1.006 88 L CA -1.158 53.703 54.840 0.034 0.000 0.818 88 L CB 2.518 44.595 42.059 0.031 0.000 1.354 88 L HN -0.297 nan 8.230 nan 0.000 0.415 89 R N 1.570 122.101 120.500 0.052 0.000 2.510 89 R HA 0.477 4.817 4.340 -0.000 0.000 0.294 89 R C -0.684 175.639 176.300 0.037 0.000 1.056 89 R CA -0.732 55.400 56.100 0.053 0.000 0.918 89 R CB 0.866 31.204 30.300 0.062 0.000 1.187 89 R HN 0.449 nan 8.270 nan 0.000 0.437 90 R N 3.452 123.976 120.500 0.039 0.000 3.416 90 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 90 R C 0.869 177.181 176.300 0.020 0.000 1.053 90 R CA 1.525 57.642 56.100 0.029 0.000 0.705 90 R CB -2.068 28.243 30.300 0.018 0.000 1.124 90 R HN 1.353 nan 8.270 nan 0.000 0.444 91 G N -1.733 107.083 108.800 0.026 0.000 2.257 91 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.267 91 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.267 91 G C 0.191 175.104 174.900 0.020 0.000 0.984 91 G CA 0.878 45.991 45.100 0.022 0.000 0.626 91 G HN 0.518 nan 8.290 nan 0.000 0.540 92 Q N 0.473 120.286 119.800 0.022 0.000 2.205 92 Q HA 0.636 4.976 4.340 -0.000 0.000 0.249 92 Q C 0.470 176.512 176.000 0.069 0.000 0.948 92 Q CA -0.029 55.796 55.803 0.037 0.000 0.895 92 Q CB 1.052 29.795 28.738 0.008 0.000 1.249 92 Q HN 0.179 nan 8.270 nan 0.000 0.458 93 T N 1.938 116.541 114.554 0.081 0.000 2.934 93 T HA 0.083 4.433 4.350 -0.000 0.000 0.306 93 T C -0.053 174.697 174.700 0.082 0.000 1.042 93 T CA -0.005 62.115 62.100 0.034 0.000 1.145 93 T CB -0.050 68.803 68.868 -0.026 0.000 0.982 93 T HN 0.715 nan 8.240 nan 0.000 0.544 94 T N 1.648 116.179 114.554 -0.039 0.000 2.926 94 T HA 0.124 4.474 4.350 -0.000 0.000 0.307 94 T C 1.623 176.228 174.700 -0.159 0.000 1.059 94 T CA -0.797 61.278 62.100 -0.042 0.000 1.122 94 T CB 0.735 69.525 68.868 -0.129 0.000 0.972 94 T HN 0.415 nan 8.240 nan 0.000 0.545 95 S N 1.622 117.333 115.700 0.019 0.000 2.374 95 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 95 S C 1.786 176.434 174.600 0.080 0.000 1.037 95 S CA 1.901 60.134 58.200 0.055 0.000 1.024 95 S CB -0.804 62.552 63.200 0.261 0.000 0.861 95 S HN 1.067 nan 8.310 nan 0.000 0.456 96 H N 0.873 119.992 119.070 0.083 0.000 2.456 96 H HA 0.133 4.689 4.556 -0.000 0.000 0.296 96 H C 1.685 177.022 175.328 0.015 0.000 1.079 96 H CA 1.051 57.139 56.048 0.067 0.000 1.322 96 H CB -0.523 29.268 29.762 0.049 0.000 1.388 96 H HN 0.304 nan 8.280 nan 0.000 0.538 97 L N -0.194 120.783 121.223 -0.409 0.000 2.240 97 L HA 0.025 4.365 4.340 -0.000 0.000 0.211 97 L C 2.033 178.767 176.870 -0.228 0.000 1.106 97 L CA 0.698 55.383 54.840 -0.259 0.000 0.793 97 L CB -0.143 41.737 42.059 -0.298 0.000 0.927 97 L HN 0.331 nan 8.230 nan 0.000 0.446 98 I N -1.293 119.076 120.570 -0.334 0.000 2.385 98 I HA -0.155 4.015 4.170 -0.000 0.000 0.244 98 I C 1.713 177.500 176.117 -0.551 0.000 1.089 98 I CA 1.274 62.244 61.300 -0.550 0.000 1.410 98 I CB -0.048 37.373 38.000 -0.963 0.000 1.117 98 I HN 0.039 nan 8.210 nan 0.000 0.429 99 F N 0.911 120.804 119.950 -0.096 0.000 2.749 99 F HA 0.417 4.944 4.527 0.001 0.000 0.300 99 F C 1.183 176.982 175.800 -0.002 0.000 1.103 99 F CA 0.253 58.230 58.000 -0.038 0.000 1.342 99 F CB -0.104 38.882 39.000 -0.024 0.000 1.098 99 F HN 0.101 nan 8.300 nan 0.000 0.586 100 G N 0.175 109.060 108.800 0.142 0.000 2.675 100 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 100 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 100 G C 0.323 175.319 174.900 0.160 0.000 1.215 100 G CA -0.629 44.545 45.100 0.123 0.000 0.777 100 G HN -0.111 nan 8.290 nan 0.000 0.638 101 V N 2.321 122.316 119.914 0.134 0.000 2.287 101 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 101 V C 0.696 176.837 176.094 0.078 0.000 1.053 101 V CA 2.990 65.350 62.300 0.100 0.000 1.027 101 V CB -1.183 30.665 31.823 0.042 0.000 0.646 101 V HN 0.673 nan 8.190 nan 0.000 0.447 102 P HA -0.138 nan 4.420 nan 0.000 0.213 102 P C 2.049 179.386 177.300 0.061 0.000 1.170 102 P CA 2.045 65.179 63.100 0.057 0.000 0.902 102 P CB -0.143 31.587 31.700 0.050 0.000 0.789 103 S N -1.221 114.525 115.700 0.076 0.000 2.382 103 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 103 S C 1.926 176.562 174.600 0.060 0.000 1.027 103 S CA 1.854 60.094 58.200 0.066 0.000 0.991 103 S CB -1.404 61.849 63.200 0.089 0.000 0.823 103 S HN 0.290 nan 8.310 nan 0.000 0.469 104 T N 2.422 117.032 114.554 0.093 0.000 2.777 104 T HA 0.076 4.426 4.350 -0.000 0.000 0.266 104 T C 1.735 176.472 174.700 0.061 0.000 1.040 104 T CA 0.912 63.066 62.100 0.091 0.000 1.141 104 T CB -0.328 68.636 68.868 0.160 0.000 0.868 104 T HN 0.306 nan 8.240 nan 0.000 0.444 105 I N 1.643 122.246 120.570 0.056 0.000 2.179 105 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 105 I C 2.744 178.889 176.117 0.047 0.000 1.088 105 I CA 1.083 62.409 61.300 0.044 0.000 1.357 105 I CB -0.408 37.620 38.000 0.048 0.000 1.051 105 I HN 0.314 nan 8.210 nan 0.000 0.409 106 N N 0.457 119.188 118.700 0.052 0.000 2.120 106 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 106 N C 1.761 177.315 175.510 0.073 0.000 1.024 106 N CA 2.071 55.156 53.050 0.058 0.000 0.852 106 N CB 0.045 38.552 38.487 0.033 0.000 1.003 106 N HN 0.260 nan 8.380 nan 0.000 0.424 107 T N 0.771 115.359 114.554 0.057 0.000 2.777 107 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 107 T C 1.942 176.688 174.700 0.075 0.000 1.040 107 T CA 1.203 63.358 62.100 0.091 0.000 1.141 107 T CB -0.346 68.556 68.868 0.056 0.000 0.868 107 T HN 0.431 nan 8.240 nan 0.000 0.444 108 A N 2.084 124.904 122.820 -0.000 0.000 1.877 108 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 108 A C 2.141 179.516 177.584 -0.347 0.000 1.186 108 A CA 1.926 53.868 52.037 -0.158 0.000 0.620 108 A CB -0.910 17.991 19.000 -0.165 0.000 0.822 108 A HN 0.616 nan 8.150 nan 0.000 0.443 109 N N -1.938 116.677 118.700 -0.142 0.000 2.120 109 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 109 N C 1.770 177.398 175.510 0.197 0.000 1.024 109 N CA 1.486 54.547 53.050 0.017 0.000 0.852 109 N CB -0.310 38.308 38.487 0.219 0.000 1.003 109 N HN 0.623 nan 8.380 nan 0.000 0.424 110 Y N 1.717 122.054 120.300 0.062 0.000 2.165 110 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 110 Y C 2.100 178.032 175.900 0.053 0.000 1.155 110 Y CA 1.414 59.574 58.100 0.100 0.000 1.164 110 Y CB -0.169 38.293 38.460 0.002 0.000 0.978 110 Y HN 0.029 nan 8.280 nan 0.000 0.513 111 M N -1.062 118.446 119.600 -0.154 0.000 2.374 111 M HA -0.202 4.278 4.480 -0.000 0.000 0.264 111 M C 1.943 178.165 176.300 -0.130 0.000 1.067 111 M CA 1.132 56.241 55.300 -0.318 0.000 1.103 111 M CB -1.581 30.799 32.600 -0.367 0.000 1.402 111 M HN 0.459 nan 8.290 nan 0.000 0.444 112 Y N -0.709 119.512 120.300 -0.130 0.000 2.145 112 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 112 Y C 2.217 177.987 175.900 -0.216 0.000 1.145 112 Y CA 0.951 58.932 58.100 -0.198 0.000 1.148 112 Y CB -0.411 37.814 38.460 -0.391 0.000 0.981 112 Y HN 0.049 nan 8.280 nan 0.000 0.507 113 F N -0.641 119.402 119.950 0.155 0.000 2.325 113 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 113 F C 2.265 178.001 175.800 -0.107 0.000 1.090 113 F CA 0.561 58.583 58.000 0.037 0.000 1.392 113 F CB -0.154 38.865 39.000 0.031 0.000 1.053 113 F HN -0.104 nan 8.300 nan 0.000 0.521 114 R N 0.409 120.839 120.500 -0.117 0.000 2.075 114 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 114 R C 2.403 178.631 176.300 -0.120 0.000 1.126 114 R CA 1.170 57.130 56.100 -0.233 0.000 0.963 114 R CB -1.151 28.873 30.300 -0.460 0.000 0.858 114 R HN 0.298 nan 8.270 nan 0.000 0.435 115 A N 1.298 124.085 122.820 -0.056 0.000 1.902 115 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 115 A C 2.242 179.764 177.584 -0.104 0.000 1.181 115 A CA 1.539 53.581 52.037 0.009 0.000 0.623 115 A CB -0.487 18.610 19.000 0.162 0.000 0.818 115 A HN 0.322 nan 8.150 nan 0.000 0.443 116 M N -0.945 118.554 119.600 -0.168 0.000 2.149 116 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 116 M C 2.286 178.409 176.300 -0.295 0.000 1.064 116 M CA 2.274 57.257 55.300 -0.529 0.000 1.102 116 M CB -0.206 32.258 32.600 -0.226 0.000 1.369 116 M HN 0.580 nan 8.290 nan 0.000 0.408 117 Q N 0.229 119.953 119.800 -0.127 0.000 2.079 117 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 117 Q C 1.998 177.956 176.000 -0.070 0.000 0.974 117 Q CA 1.412 57.171 55.803 -0.075 0.000 0.840 117 Q CB -0.145 28.559 28.738 -0.057 0.000 0.898 117 Q HN 0.607 nan 8.270 nan 0.000 0.430 118 L N -0.147 121.028 121.223 -0.080 0.000 2.261 118 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 118 L C 2.187 179.031 176.870 -0.043 0.000 1.114 118 L CA 0.503 55.312 54.840 -0.052 0.000 0.777 118 L CB -0.290 41.744 42.059 -0.041 0.000 0.910 118 L HN 0.158 nan 8.230 nan 0.000 0.440 119 V N -0.391 119.469 119.914 -0.090 0.000 2.407 119 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 119 V C 2.364 178.530 176.094 0.120 0.000 1.055 119 V CA 2.043 64.314 62.300 -0.048 0.000 1.049 119 V CB -0.441 31.259 31.823 -0.206 0.000 0.662 119 V HN 0.588 nan 8.190 nan 0.000 0.455 120 S N -0.447 115.348 115.700 0.158 0.000 2.555 120 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 120 S C 1.505 176.101 174.600 -0.007 0.000 0.978 120 S CA 0.521 58.785 58.200 0.107 0.000 0.934 120 S CB -0.239 62.903 63.200 -0.097 0.000 0.766 120 S HN 0.736 nan 8.310 nan 0.000 0.533 121 Q N 0.166 119.971 119.800 0.009 0.000 2.319 121 Q HA 0.358 4.698 4.340 -0.000 0.000 0.202 121 Q C 1.391 177.399 176.000 0.013 0.000 0.896 121 Q CA -0.013 55.786 55.803 -0.006 0.000 0.942 121 Q CB -0.114 28.617 28.738 -0.011 0.000 1.083 121 Q HN 0.504 nan 8.270 nan 0.000 0.510 122 L N -0.516 120.730 121.223 0.039 0.000 2.270 122 L HA 0.092 4.432 4.340 -0.000 0.000 0.210 122 L C 0.972 177.871 176.870 0.047 0.000 1.104 122 L CA 0.708 55.573 54.840 0.042 0.000 0.804 122 L CB 0.578 42.667 42.059 0.051 0.000 0.937 122 L HN 0.028 nan 8.230 nan 0.000 0.450 123 T N -2.400 112.192 114.554 0.062 0.000 2.827 123 T HA 0.211 4.561 4.350 -0.000 0.000 0.328 123 T C 0.230 174.941 174.700 0.019 0.000 1.598 123 T CA 0.024 62.155 62.100 0.051 0.000 1.043 123 T CB 1.431 70.347 68.868 0.080 0.000 1.447 123 T HN 0.074 nan 8.240 nan 0.000 0.491 124 T N -0.337 114.211 114.554 -0.010 0.000 3.040 124 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 124 T C 0.318 175.004 174.700 -0.024 0.000 1.005 124 T CA -0.317 61.744 62.100 -0.064 0.000 0.906 124 T CB -0.072 68.755 68.868 -0.068 0.000 1.082 124 T HN 0.509 nan 8.240 nan 0.000 0.531 125 K N 2.507 122.922 120.400 0.025 0.000 2.419 125 K HA 0.117 4.437 4.320 -0.000 0.000 0.282 125 K C 0.741 177.388 176.600 0.079 0.000 1.056 125 K CA -0.245 56.067 56.287 0.042 0.000 1.035 125 K CB 0.772 33.301 32.500 0.048 0.000 0.921 125 K HN 0.135 nan 8.250 nan 0.000 0.472 126 E N 2.994 123.232 120.200 0.063 0.000 2.118 126 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 126 E C -0.920 175.773 176.600 0.156 0.000 0.992 126 E CA 1.395 57.856 56.400 0.103 0.000 0.804 126 E CB -0.934 28.803 29.700 0.062 0.000 0.741 126 E HN 0.543 nan 8.360 nan 0.000 0.458 127 P HA -0.113 nan 4.420 nan 0.000 0.212 127 P C 1.785 179.161 177.300 0.128 0.000 1.180 127 P CA 0.561 63.727 63.100 0.111 0.000 0.902 127 P CB -0.136 31.604 31.700 0.066 0.000 0.778 128 L N -1.353 119.933 121.223 0.106 0.000 2.081 128 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 128 L C 2.426 179.371 176.870 0.124 0.000 1.080 128 L CA 1.824 56.721 54.840 0.096 0.000 0.754 128 L CB -1.491 40.618 42.059 0.082 0.000 0.893 128 L HN -0.068 nan 8.230 nan 0.000 0.433 129 Y N -0.744 119.584 120.300 0.046 0.000 2.200 129 Y HA -0.284 4.266 4.550 -0.000 0.000 0.290 129 Y C 2.695 178.635 175.900 0.066 0.000 1.137 129 Y CA 2.136 60.254 58.100 0.029 0.000 1.163 129 Y CB -0.564 37.895 38.460 -0.003 0.000 0.988 129 Y HN 0.486 nan 8.280 nan 0.000 0.518 130 H N -0.374 118.676 119.070 -0.032 0.000 2.353 130 H HA -0.168 4.388 4.556 -0.000 0.000 0.300 130 H C 1.850 177.091 175.328 -0.146 0.000 1.090 130 H CA 1.450 57.428 56.048 -0.117 0.000 1.327 130 H CB 0.081 29.844 29.762 0.002 0.000 1.383 130 H HN 0.342 nan 8.280 nan 0.000 0.508 131 N N 0.474 119.225 118.700 0.083 0.000 2.120 131 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 131 N C 2.058 177.560 175.510 -0.013 0.000 1.024 131 N CA 0.925 53.985 53.050 0.017 0.000 0.852 131 N CB -0.221 38.273 38.487 0.013 0.000 1.003 131 N HN 0.407 nan 8.380 nan 0.000 0.424 132 L N 0.547 121.733 121.223 -0.062 0.000 2.083 132 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 132 L C 2.025 178.833 176.870 -0.104 0.000 1.083 132 L CA 0.738 55.534 54.840 -0.074 0.000 0.752 132 L CB -0.319 41.689 42.059 -0.085 0.000 0.899 132 L HN 0.106 nan 8.230 nan 0.000 0.433 133 I N -0.203 120.212 120.570 -0.257 0.000 2.353 133 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 133 I C 2.529 178.658 176.117 0.021 0.000 1.119 133 I CA 1.483 62.661 61.300 -0.203 0.000 1.417 133 I CB -1.248 36.499 38.000 -0.422 0.000 1.078 133 I HN 0.237 nan 8.210 nan 0.000 0.421 134 T N 1.405 115.984 114.554 0.041 0.000 2.788 134 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 134 T C 2.078 176.808 174.700 0.050 0.000 1.044 134 T CA 1.111 63.249 62.100 0.065 0.000 1.139 134 T CB -0.130 68.768 68.868 0.050 0.000 0.867 134 T HN 0.208 nan 8.240 nan 0.000 0.454 135 I N 0.269 120.869 120.570 0.050 0.000 2.179 135 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 135 I C 2.106 178.258 176.117 0.059 0.000 1.088 135 I CA 1.377 62.705 61.300 0.045 0.000 1.357 135 I CB -0.356 37.672 38.000 0.048 0.000 1.051 135 I HN 0.188 nan 8.210 nan 0.000 0.409 136 F N 1.878 121.792 119.950 -0.060 0.000 2.134 136 F HA -0.276 4.251 4.527 0.000 0.000 0.299 136 F C 2.356 178.110 175.800 -0.076 0.000 1.097 136 F CA 1.821 59.780 58.000 -0.068 0.000 1.264 136 F CB -0.334 38.619 39.000 -0.078 0.000 1.001 136 F HN 0.050 nan 8.300 nan 0.000 0.479 137 N N 0.748 119.507 118.700 0.099 0.000 2.106 137 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 137 N C 1.791 177.249 175.510 -0.087 0.000 1.029 137 N CA 1.877 54.928 53.050 0.001 0.000 0.848 137 N CB -0.319 38.218 38.487 0.083 0.000 1.007 137 N HN 0.492 nan 8.380 nan 0.000 0.423 138 E N 0.084 120.256 120.200 -0.048 0.000 2.051 138 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 138 E C 1.559 178.108 176.600 -0.084 0.000 0.991 138 E CA 0.933 57.302 56.400 -0.052 0.000 0.799 138 E CB 0.021 29.705 29.700 -0.028 0.000 0.748 138 E HN 0.370 nan 8.360 nan 0.000 0.449 139 E N 0.448 120.581 120.200 -0.112 0.000 2.208 139 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 139 E C 2.193 178.683 176.600 -0.183 0.000 0.988 139 E CA 0.452 56.776 56.400 -0.126 0.000 0.828 139 E CB -0.033 29.601 29.700 -0.111 0.000 0.763 139 E HN 0.311 nan 8.360 nan 0.000 0.478 140 L N 0.439 121.488 121.223 -0.289 0.000 2.109 140 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 140 L C 2.459 179.284 176.870 -0.076 0.000 1.086 140 L CA 0.586 55.254 54.840 -0.288 0.000 0.760 140 L CB -0.212 41.529 42.059 -0.531 0.000 0.910 140 L HN 0.083 nan 8.230 nan 0.000 0.437 141 I N 0.070 120.574 120.570 -0.110 0.000 2.208 141 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 141 I C 2.125 178.227 176.117 -0.025 0.000 1.097 141 I CA 1.189 62.452 61.300 -0.063 0.000 1.363 141 I CB -0.295 37.663 38.000 -0.071 0.000 1.051 141 I HN 0.398 nan 8.210 nan 0.000 0.413 142 N N 0.742 119.411 118.700 -0.052 0.000 2.142 142 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 142 N C 1.788 177.260 175.510 -0.063 0.000 1.023 142 N CA 1.069 54.088 53.050 -0.051 0.000 0.852 142 N CB -0.543 37.913 38.487 -0.051 0.000 0.998 142 N HN 0.245 nan 8.380 nan 0.000 0.424 143 L N 0.917 122.087 121.223 -0.087 0.000 2.042 143 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 143 L C 1.777 178.526 176.870 -0.201 0.000 1.076 143 L CA 1.932 56.678 54.840 -0.156 0.000 0.749 143 L CB -0.822 41.094 42.059 -0.238 0.000 0.893 143 L HN 0.163 nan 8.230 nan 0.000 0.432 144 H N -0.688 118.306 119.070 -0.127 0.000 2.389 144 H HA 0.005 4.561 4.556 0.000 0.000 0.299 144 H C 2.341 177.611 175.328 -0.097 0.000 1.081 144 H CA 1.665 57.651 56.048 -0.104 0.000 1.345 144 H CB -0.028 29.668 29.762 -0.111 0.000 1.393 144 H HN 0.309 nan 8.280 nan 0.000 0.520 145 R N -0.354 120.147 120.500 0.001 0.000 2.073 145 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 145 R C 2.585 178.813 176.300 -0.120 0.000 1.134 145 R CA 1.188 57.253 56.100 -0.060 0.000 0.952 145 R CB -0.544 29.719 30.300 -0.062 0.000 0.850 145 R HN 0.390 nan 8.270 nan 0.000 0.433 146 G N 0.494 109.221 108.800 -0.121 0.000 2.421 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.216 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.216 146 G C 1.376 176.173 174.900 -0.172 0.000 1.171 146 G CA 0.583 45.590 45.100 -0.156 0.000 0.775 146 G HN 0.242 nan 8.290 nan 0.000 0.543 147 Q N 0.389 120.105 119.800 -0.141 0.000 2.096 147 Q HA 0.024 4.364 4.340 -0.000 0.000 0.204 147 Q C 2.600 178.536 176.000 -0.108 0.000 0.982 147 Q CA 1.961 57.691 55.803 -0.122 0.000 0.850 147 Q CB -0.833 27.818 28.738 -0.145 0.000 0.901 147 Q HN 0.350 nan 8.270 nan 0.000 0.422 148 G N 0.080 108.822 108.800 -0.096 0.000 2.422 148 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 148 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 148 G C 1.248 176.063 174.900 -0.141 0.000 1.146 148 G CA 0.863 45.923 45.100 -0.068 0.000 0.769 148 G HN 0.367 nan 8.290 nan 0.000 0.547 149 L N 0.658 121.688 121.223 -0.320 0.000 2.095 149 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 149 L C 2.225 178.620 176.870 -0.792 0.000 1.080 149 L CA 1.858 56.285 54.840 -0.687 0.000 0.759 149 L CB -0.521 41.019 42.059 -0.865 0.000 0.914 149 L HN 0.169 nan 8.230 nan 0.000 0.439 150 D N -0.588 119.544 120.400 -0.447 0.000 2.097 150 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 150 D C 2.246 178.553 176.300 0.012 0.000 0.989 150 D CA 1.564 55.477 54.000 -0.144 0.000 0.827 150 D CB -0.036 40.730 40.800 -0.057 0.000 0.966 150 D HN 0.394 nan 8.370 nan 0.000 0.456 151 I N -0.556 120.010 120.570 -0.007 0.000 2.252 151 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 151 I C 2.091 178.288 176.117 0.133 0.000 1.102 151 I CA 0.848 62.183 61.300 0.059 0.000 1.385 151 I CB -0.364 37.660 38.000 0.039 0.000 1.064 151 I HN 0.117 nan 8.210 nan 0.000 0.414 152 Y N 1.000 121.310 120.300 0.016 0.000 2.097 152 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 152 Y C 2.377 178.473 175.900 0.326 0.000 1.152 152 Y CA 1.812 60.014 58.100 0.169 0.000 1.136 152 Y CB -0.235 38.194 38.460 -0.052 0.000 0.975 152 Y HN 0.101 nan 8.280 nan 0.000 0.498 153 W N 0.846 122.387 121.300 0.401 0.000 2.318 153 W HA -0.221 4.438 4.660 -0.000 0.000 0.313 153 W C 2.758 179.373 176.519 0.162 0.000 1.221 153 W CA 1.802 59.320 57.345 0.288 0.000 1.266 153 W CB -1.251 28.327 29.460 0.196 0.000 1.150 153 W HN 0.176 nan 8.180 nan 0.000 0.496 154 R N 0.500 121.210 120.500 0.350 0.000 2.062 154 R HA -0.150 4.190 4.340 -0.000 0.000 0.231 154 R C 1.591 177.939 176.300 0.081 0.000 1.136 154 R CA 2.112 58.321 56.100 0.182 0.000 0.948 154 R CB -0.543 29.836 30.300 0.132 0.000 0.845 154 R HN -0.069 nan 8.270 nan 0.000 0.430 155 D N -0.604 119.811 120.400 0.025 0.000 2.312 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 155 D C 0.936 177.035 176.300 -0.335 0.000 0.964 155 D CA 0.936 54.845 54.000 -0.151 0.000 0.877 155 D CB 0.043 40.723 40.800 -0.200 0.000 0.924 155 D HN 0.255 nan 8.370 nan 0.000 0.515 156 F N -0.030 119.812 119.950 -0.181 0.000 2.695 156 F HA 0.195 4.722 4.527 0.001 0.000 0.303 156 F C 0.690 176.470 175.800 -0.033 0.000 1.091 156 F CA -0.692 57.197 58.000 -0.185 0.000 1.300 156 F CB 0.262 39.012 39.000 -0.417 0.000 1.071 156 F HN -0.160 nan 8.300 nan 0.000 0.578 157 L N 3.485 124.783 121.223 0.124 0.000 2.525 157 L HA 0.090 4.430 4.340 -0.000 0.000 0.278 157 L C -1.646 175.252 176.870 0.046 0.000 1.218 157 L CA -0.976 53.922 54.840 0.095 0.000 0.878 157 L CB 0.233 42.329 42.059 0.062 0.000 1.127 157 L HN -0.140 nan 8.230 nan 0.000 0.492 158 P HA 0.059 nan 4.420 nan 0.000 0.249 158 P C 0.553 177.908 177.300 0.093 0.000 1.583 158 P CA -0.053 63.082 63.100 0.058 0.000 0.988 158 P CB 0.269 31.989 31.700 0.034 0.000 1.530 159 E N 0.607 120.894 120.200 0.146 0.000 2.058 159 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 159 E C 0.132 176.819 176.600 0.144 0.000 0.997 159 E CA 0.947 57.447 56.400 0.168 0.000 0.801 159 E CB 0.053 29.909 29.700 0.259 0.000 0.746 159 E HN 0.287 nan 8.360 nan 0.000 0.450 160 I N 1.291 121.962 120.570 0.167 0.000 2.466 160 I HA 0.296 4.465 4.170 -0.000 0.000 0.289 160 I C -0.718 175.364 176.117 -0.059 0.000 1.026 160 I CA -0.633 60.715 61.300 0.081 0.000 1.078 160 I CB 2.050 40.159 38.000 0.181 0.000 1.249 160 I HN -0.020 nan 8.210 nan 0.000 0.429 161 I N 8.227 128.723 120.570 -0.123 0.000 2.328 161 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 161 I C -1.945 173.962 176.117 -0.351 0.000 1.012 161 I CA -1.776 59.402 61.300 -0.204 0.000 1.195 161 I CB 1.370 39.314 38.000 -0.093 0.000 1.350 161 I HN 0.289 nan 8.210 nan 0.000 0.464 162 P HA 0.093 nan 4.420 nan 0.000 0.269 162 P C -0.164 176.907 177.300 -0.381 0.000 1.215 162 P CA -0.169 62.489 63.100 -0.738 0.000 0.780 162 P CB 0.575 31.431 31.700 -1.407 0.000 0.898 163 T N -2.155 112.243 114.554 -0.260 0.000 2.862 163 T HA 0.128 4.478 4.350 -0.000 0.000 0.276 163 T C 1.307 175.926 174.700 -0.135 0.000 0.974 163 T CA -0.417 61.582 62.100 -0.168 0.000 0.966 163 T CB 0.837 69.650 68.868 -0.093 0.000 1.072 163 T HN 0.493 nan 8.240 nan 0.000 0.538 164 Q N -0.051 119.671 119.800 -0.130 0.000 2.084 164 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 164 Q C 2.177 178.224 176.000 0.079 0.000 0.978 164 Q CA 2.005 57.738 55.803 -0.116 0.000 0.844 164 Q CB -0.206 28.452 28.738 -0.133 0.000 0.898 164 Q HN 0.916 nan 8.270 nan 0.000 0.426 165 E N -0.131 120.117 120.200 0.081 0.000 2.077 165 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 165 E C 1.979 178.675 176.600 0.160 0.000 0.989 165 E CA 1.324 57.803 56.400 0.130 0.000 0.800 165 E CB -0.112 29.643 29.700 0.093 0.000 0.746 165 E HN 0.446 nan 8.360 nan 0.000 0.452 166 M N -0.315 119.361 119.600 0.128 0.000 2.132 166 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 166 M C 2.185 178.710 176.300 0.376 0.000 1.065 166 M CA 1.551 56.978 55.300 0.212 0.000 1.122 166 M CB -0.363 32.295 32.600 0.097 0.000 1.365 166 M HN 0.256 nan 8.290 nan 0.000 0.411 167 Y N 1.240 121.625 120.300 0.142 0.000 2.128 167 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 167 Y C 1.879 177.936 175.900 0.261 0.000 1.154 167 Y CA 1.715 59.968 58.100 0.254 0.000 1.149 167 Y CB -0.209 38.315 38.460 0.108 0.000 0.976 167 Y HN 0.081 nan 8.280 nan 0.000 0.505 168 L N 0.286 121.776 121.223 0.444 0.000 2.046 168 L HA -0.279 4.061 4.340 -0.000 0.000 0.208 168 L C 2.157 179.118 176.870 0.151 0.000 1.077 168 L CA 1.401 56.430 54.840 0.316 0.000 0.747 168 L CB -0.700 41.552 42.059 0.322 0.000 0.896 168 L HN 0.319 nan 8.230 nan 0.000 0.432 169 N N -0.304 118.485 118.700 0.149 0.000 2.142 169 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 169 N C 1.848 177.379 175.510 0.034 0.000 1.023 169 N CA 1.191 54.295 53.050 0.089 0.000 0.852 169 N CB -0.315 38.232 38.487 0.100 0.000 0.998 169 N HN 0.257 nan 8.380 nan 0.000 0.424 170 M N 1.042 120.668 119.600 0.044 0.000 2.080 170 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 170 M C 1.638 177.863 176.300 -0.124 0.000 1.068 170 M CA 1.315 56.564 55.300 -0.086 0.000 1.109 170 M CB -0.402 32.137 32.600 -0.101 0.000 1.342 170 M HN -0.108 nan 8.290 nan 0.000 0.405 171 V N 0.667 120.485 119.914 -0.160 0.000 2.427 171 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 171 V C 2.669 178.740 176.094 -0.038 0.000 1.051 171 V CA 1.320 63.542 62.300 -0.130 0.000 1.048 171 V CB -0.661 31.073 31.823 -0.147 0.000 0.666 171 V HN 0.475 nan 8.190 nan 0.000 0.456 172 M N -0.217 119.374 119.600 -0.015 0.000 2.202 172 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 172 M C 1.923 178.214 176.300 -0.014 0.000 1.063 172 M CA 1.594 56.891 55.300 -0.005 0.000 1.097 172 M CB -1.167 31.439 32.600 0.010 0.000 1.382 172 M HN 0.431 nan 8.290 nan 0.000 0.413 173 N N -0.130 118.551 118.700 -0.033 0.000 2.245 173 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 173 N C 1.597 177.077 175.510 -0.050 0.000 1.036 173 N CA 0.906 53.929 53.050 -0.045 0.000 0.857 173 N CB -0.305 38.144 38.487 -0.063 0.000 1.015 173 N HN 0.318 nan 8.380 nan 0.000 0.436 174 K N 0.197 120.558 120.400 -0.065 0.000 2.152 174 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 174 K C 0.941 177.539 176.600 -0.003 0.000 1.048 174 K CA 1.440 57.691 56.287 -0.060 0.000 0.933 174 K CB 0.139 32.594 32.500 -0.075 0.000 0.721 174 K HN 0.104 nan 8.250 nan 0.000 0.447 175 T N -1.529 113.050 114.554 0.042 0.000 3.026 175 T HA 0.104 4.454 4.350 -0.000 0.000 0.245 175 T C 1.545 176.364 174.700 0.197 0.000 1.004 175 T CA 0.400 62.584 62.100 0.140 0.000 1.069 175 T CB 0.408 69.390 68.868 0.190 0.000 1.005 175 T HN 0.391 nan 8.240 nan 0.000 0.472 176 G N 1.239 110.094 108.800 0.091 0.000 2.432 176 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.219 176 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.219 176 G C 1.635 176.591 174.900 0.094 0.000 1.135 176 G CA 1.034 46.181 45.100 0.078 0.000 0.767 176 G HN 0.529 nan 8.290 nan 0.000 0.550 177 G N 1.249 110.072 108.800 0.039 0.000 2.514 177 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 177 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 177 G C 1.741 176.637 174.900 -0.008 0.000 1.198 177 G CA 0.877 45.974 45.100 -0.005 0.000 0.780 177 G HN 0.419 nan 8.290 nan 0.000 0.565 178 L N -0.903 120.308 121.223 -0.020 0.000 2.201 178 L HA 0.084 4.424 4.340 -0.000 0.000 0.212 178 L C 2.675 179.487 176.870 -0.096 0.000 1.105 178 L CA 0.298 55.089 54.840 -0.081 0.000 0.775 178 L CB -0.337 41.651 42.059 -0.118 0.000 0.913 178 L HN 0.118 nan 8.230 nan 0.000 0.440 179 F N 0.331 120.239 119.950 -0.070 0.000 2.113 179 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 179 F C 2.782 178.557 175.800 -0.041 0.000 1.103 179 F CA 1.366 59.325 58.000 -0.068 0.000 1.248 179 F CB -0.246 38.702 39.000 -0.087 0.000 0.999 179 F HN -0.127 nan 8.300 nan 0.000 0.475 180 R N -0.362 120.232 120.500 0.157 0.000 2.096 180 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 180 R C 2.090 178.415 176.300 0.042 0.000 1.127 180 R CA 1.083 57.232 56.100 0.081 0.000 0.968 180 R CB -0.780 29.547 30.300 0.045 0.000 0.861 180 R HN 0.212 nan 8.270 nan 0.000 0.440 181 L N 0.993 122.222 121.223 0.010 0.000 2.012 181 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 181 L C 1.779 178.658 176.870 0.015 0.000 1.073 181 L CA 2.048 56.883 54.840 -0.008 0.000 0.748 181 L CB -1.132 40.892 42.059 -0.058 0.000 0.891 181 L HN 0.088 nan 8.230 nan 0.000 0.431 182 T N 0.038 114.592 114.554 -0.000 0.000 2.708 182 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 182 T C 1.868 176.589 174.700 0.036 0.000 1.037 182 T CA 1.702 63.805 62.100 0.005 0.000 1.146 182 T CB -0.456 68.389 68.868 -0.039 0.000 0.865 182 T HN 0.299 nan 8.240 nan 0.000 0.435 183 L N 1.152 122.410 121.223 0.059 0.000 2.046 183 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 183 L C 2.493 179.398 176.870 0.058 0.000 1.077 183 L CA 1.677 56.562 54.840 0.075 0.000 0.747 183 L CB -0.431 41.693 42.059 0.109 0.000 0.896 183 L HN 0.079 nan 8.230 nan 0.000 0.432 184 R N -0.975 119.554 120.500 0.049 0.000 2.096 184 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 184 R C 2.251 178.575 176.300 0.039 0.000 1.127 184 R CA 1.489 57.613 56.100 0.040 0.000 0.968 184 R CB -0.475 29.844 30.300 0.032 0.000 0.861 184 R HN 0.378 nan 8.270 nan 0.000 0.440 185 L N 0.146 121.395 121.223 0.043 0.000 2.017 185 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 185 L C 2.537 179.430 176.870 0.039 0.000 1.073 185 L CA 1.458 56.324 54.840 0.043 0.000 0.745 185 L CB -0.346 41.744 42.059 0.051 0.000 0.894 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 M N -0.782 118.842 119.600 0.040 0.000 2.159 186 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 186 M C 2.072 178.394 176.300 0.037 0.000 1.063 186 M CA 1.680 57.002 55.300 0.037 0.000 1.110 186 M CB -0.378 32.245 32.600 0.040 0.000 1.374 186 M HN 0.215 nan 8.290 nan 0.000 0.411 187 E N 0.243 120.467 120.200 0.040 0.000 2.204 187 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 187 E C 2.044 178.663 176.600 0.033 0.000 0.989 187 E CA 1.071 57.493 56.400 0.038 0.000 0.824 187 E CB -0.060 29.665 29.700 0.042 0.000 0.756 187 E HN 0.509 nan 8.360 nan 0.000 0.477 188 A N 0.792 123.631 122.820 0.032 0.000 1.970 188 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 188 A C 2.036 179.638 177.584 0.030 0.000 1.170 188 A CA 0.558 52.612 52.037 0.029 0.000 0.645 188 A CB -0.202 18.814 19.000 0.028 0.000 0.816 188 A HN 0.112 nan 8.150 nan 0.000 0.447 189 L N -0.248 120.994 121.223 0.032 0.000 2.492 189 L HA 0.063 4.403 4.340 -0.000 0.000 0.223 189 L C 1.251 178.137 176.870 0.027 0.000 1.132 189 L CA -0.005 54.854 54.840 0.031 0.000 0.850 189 L CB -0.018 42.060 42.059 0.032 0.000 0.966 189 L HN 0.286 nan 8.230 nan 0.000 0.454 190 S N 0.708 116.424 115.700 0.026 0.000 2.525 190 S HA 0.073 4.543 4.470 -0.000 0.000 0.285 190 S C -0.874 173.738 174.600 0.020 0.000 1.283 190 S CA -1.230 56.984 58.200 0.023 0.000 1.072 190 S CB 0.715 63.930 63.200 0.024 0.000 0.867 190 S HN 0.088 nan 8.310 nan 0.000 0.492 191 P HA -0.006 nan 4.420 nan 0.000 0.218 191 P C 0.500 177.807 177.300 0.012 0.000 1.152 191 P CA 0.335 63.443 63.100 0.014 0.000 0.826 191 P CB -0.179 31.528 31.700 0.012 0.000 0.790 198 S N 0.682 116.441 115.700 0.097 0.000 2.572 198 S HA 0.135 4.605 4.470 -0.000 0.000 0.279 198 S C 0.845 175.406 174.600 -0.066 0.000 1.341 198 S CA -0.669 57.549 58.200 0.030 0.000 1.043 198 S CB 0.201 63.410 63.200 0.015 0.000 0.887 198 S HN 0.507 nan 8.310 nan 0.000 0.516 199 L N 5.040 126.265 121.223 0.004 0.000 2.653 199 L HA 0.164 4.504 4.340 -0.000 0.000 0.231 199 L C 1.644 178.575 176.870 0.101 0.000 1.153 199 L CA -0.151 54.703 54.840 0.023 0.000 0.933 199 L CB -0.114 41.999 42.059 0.090 0.000 1.175 199 L HN 0.521 nan 8.230 nan 0.000 0.473 200 V N 1.177 121.116 119.914 0.042 0.000 2.295 200 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 200 V C -0.115 175.991 176.094 0.019 0.000 1.049 200 V CA 2.049 64.373 62.300 0.039 0.000 1.024 200 V CB -1.021 30.815 31.823 0.022 0.000 0.648 200 V HN 0.373 nan 8.190 nan 0.000 0.447 201 P HA -0.184 nan 4.420 nan 0.000 0.216 201 P C 1.691 178.992 177.300 0.001 0.000 1.150 201 P CA 1.455 64.548 63.100 -0.012 0.000 0.837 201 P CB -0.115 31.568 31.700 -0.028 0.000 0.786 202 F N -0.250 119.640 119.950 -0.101 0.000 2.146 202 F HA -0.111 4.416 4.527 0.000 0.000 0.298 202 F C 1.903 177.655 175.800 -0.079 0.000 1.096 202 F CA 1.150 59.099 58.000 -0.085 0.000 1.275 202 F CB -0.772 38.181 39.000 -0.079 0.000 1.008 202 F HN -0.253 nan 8.300 nan 0.000 0.480 203 I N 0.970 121.443 120.570 -0.162 0.000 2.546 203 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 203 I C 1.923 177.842 176.117 -0.330 0.000 1.163 203 I CA 1.304 62.444 61.300 -0.267 0.000 1.457 203 I CB -0.909 37.127 38.000 0.060 0.000 1.092 203 I HN 0.196 nan 8.210 nan 0.000 0.434 204 N N -0.305 118.275 118.700 -0.200 0.000 2.120 204 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 204 N C 1.745 177.109 175.510 -0.243 0.000 1.024 204 N CA 1.086 54.033 53.050 -0.171 0.000 0.852 204 N CB -0.166 38.271 38.487 -0.084 0.000 1.003 204 N HN 0.202 nan 8.380 nan 0.000 0.424 205 L N 0.884 121.944 121.223 -0.271 0.000 2.141 205 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 205 L C 1.817 178.465 176.870 -0.370 0.000 1.094 205 L CA 1.177 55.861 54.840 -0.261 0.000 0.763 205 L CB -0.591 41.338 42.059 -0.218 0.000 0.908 205 L HN 0.184 nan 8.230 nan 0.000 0.437 206 L N -0.209 120.661 121.223 -0.588 0.000 2.056 206 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 206 L C 2.369 178.840 176.870 -0.665 0.000 1.078 206 L CA 2.073 56.526 54.840 -0.646 0.000 0.749 206 L CB -1.556 40.000 42.059 -0.838 0.000 0.901 206 L HN 0.302 nan 8.230 nan 0.000 0.433 207 G N -0.376 107.922 108.800 -0.837 0.000 2.418 207 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 207 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 207 G C 1.657 176.437 174.900 -0.201 0.000 1.158 207 G CA 1.161 45.839 45.100 -0.704 0.000 0.771 207 G HN 0.473 nan 8.290 nan 0.000 0.545 208 I N 0.305 120.786 120.570 -0.149 0.000 2.252 208 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 208 I C 2.638 178.748 176.117 -0.011 0.000 1.102 208 I CA 0.699 61.991 61.300 -0.014 0.000 1.385 208 I CB -0.194 37.815 38.000 0.016 0.000 1.064 208 I HN 0.137 nan 8.210 nan 0.000 0.414 209 I N -0.069 120.451 120.570 -0.082 0.000 2.179 209 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 209 I C 2.653 178.743 176.117 -0.044 0.000 1.088 209 I CA 1.670 62.921 61.300 -0.082 0.000 1.357 209 I CB -0.505 37.426 38.000 -0.115 0.000 1.051 209 I HN 0.208 nan 8.210 nan 0.000 0.409 210 Y N 1.533 121.762 120.300 -0.117 0.000 2.165 210 Y HA -0.379 4.171 4.550 0.000 0.000 0.286 210 Y C 2.661 178.586 175.900 0.041 0.000 1.155 210 Y CA 2.189 60.276 58.100 -0.022 0.000 1.164 210 Y CB -0.250 38.219 38.460 0.015 0.000 0.978 210 Y HN 0.142 nan 8.280 nan 0.000 0.513 211 Q N 0.601 120.464 119.800 0.104 0.000 2.049 211 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 211 Q C 2.089 178.126 176.000 0.062 0.000 0.971 211 Q CA 2.245 58.107 55.803 0.098 0.000 0.833 211 Q CB -0.487 28.377 28.738 0.210 0.000 0.896 211 Q HN 0.689 nan 8.270 nan 0.000 0.434 212 I N -0.057 120.544 120.570 0.051 0.000 2.286 212 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 212 I C 2.538 178.629 176.117 -0.044 0.000 1.115 212 I CA 1.225 62.507 61.300 -0.030 0.000 1.392 212 I CB -0.276 37.549 38.000 -0.293 0.000 1.065 212 I HN 0.203 nan 8.210 nan 0.000 0.418 213 R N 0.893 121.339 120.500 -0.089 0.000 2.115 213 R HA -0.209 4.131 4.340 -0.000 0.000 0.226 213 R C 1.915 178.198 176.300 -0.029 0.000 1.100 213 R CA 1.882 57.950 56.100 -0.054 0.000 0.980 213 R CB -0.157 30.077 30.300 -0.110 0.000 0.875 213 R HN 0.304 nan 8.270 nan 0.000 0.445 214 D N 0.299 120.605 120.400 -0.157 0.000 2.084 214 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 214 D C 1.214 177.517 176.300 0.004 0.000 0.990 214 D CA 1.744 55.656 54.000 -0.146 0.000 0.826 214 D CB -0.084 40.567 40.800 -0.249 0.000 0.971 214 D HN 0.171 nan 8.370 nan 0.000 0.453 215 D N -1.031 119.411 120.400 0.069 0.000 2.097 215 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 215 D C 1.735 178.104 176.300 0.114 0.000 0.989 215 D CA 0.881 54.953 54.000 0.121 0.000 0.827 215 D CB -0.629 40.292 40.800 0.202 0.000 0.966 215 D HN 0.352 nan 8.370 nan 0.000 0.456 216 Y N 1.265 121.569 120.300 0.006 0.000 2.114 216 Y HA -0.167 4.384 4.550 0.001 0.000 0.284 216 Y C 2.190 178.090 175.900 0.000 0.000 1.143 216 Y CA 1.443 59.544 58.100 0.001 0.000 1.135 216 Y CB -0.513 37.930 38.460 -0.027 0.000 0.980 216 Y HN -0.081 nan 8.280 nan 0.000 0.499 217 L N 0.551 121.806 121.223 0.054 0.000 2.079 217 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 217 L C 2.562 179.389 176.870 -0.072 0.000 1.081 217 L CA 1.593 56.408 54.840 -0.042 0.000 0.752 217 L CB -0.811 41.278 42.059 0.049 0.000 0.896 217 L HN 0.416 nan 8.230 nan 0.000 0.433 218 N N 0.578 119.259 118.700 -0.031 0.000 2.137 218 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 218 N C 1.807 177.298 175.510 -0.031 0.000 1.017 218 N CA 1.556 54.597 53.050 -0.015 0.000 0.859 218 N CB 0.072 38.559 38.487 0.001 0.000 1.002 218 N HN 0.353 nan 8.380 nan 0.000 0.428 219 L N 0.035 121.207 121.223 -0.085 0.000 2.168 219 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 219 L C 2.411 179.231 176.870 -0.083 0.000 1.078 219 L CA 0.471 55.265 54.840 -0.076 0.000 0.780 219 L CB -0.355 41.636 42.059 -0.113 0.000 0.939 219 L HN -0.026 nan 8.230 nan 0.000 0.451 220 K N 0.639 120.879 120.400 -0.266 0.000 2.152 220 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 220 K C 1.388 177.911 176.600 -0.128 0.000 1.048 220 K CA 1.446 57.549 56.287 -0.307 0.000 0.933 220 K CB -0.166 31.946 32.500 -0.646 0.000 0.721 220 K HN 0.187 nan 8.250 nan 0.000 0.447 221 D N -1.028 119.332 120.400 -0.066 0.000 2.348 221 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 221 D C 1.324 177.647 176.300 0.038 0.000 0.998 221 D CA 0.137 54.129 54.000 -0.014 0.000 0.873 221 D CB -0.169 40.634 40.800 0.006 0.000 0.925 221 D HN 0.107 nan 8.370 nan 0.000 0.524 222 F N 2.133 122.035 119.950 -0.080 0.000 2.087 222 F HA -0.225 4.301 4.527 -0.001 0.000 0.299 222 F C 0.942 176.712 175.800 -0.050 0.000 1.100 222 F CA 1.109 59.073 58.000 -0.061 0.000 1.226 222 F CB -0.752 38.206 39.000 -0.069 0.000 0.983 222 F HN -0.163 nan 8.300 nan 0.000 0.479 232 E N 0.499 120.650 120.200 -0.082 0.000 2.209 232 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 232 E C 0.823 177.397 176.600 -0.044 0.000 0.993 232 E CA 1.476 57.843 56.400 -0.054 0.000 0.819 232 E CB 0.152 29.846 29.700 -0.009 0.000 0.745 232 E HN 0.742 nan 8.360 nan 0.000 0.477 233 D N 0.326 120.705 120.400 -0.035 0.000 2.182 233 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 233 D C 2.022 178.301 176.300 -0.036 0.000 0.986 233 D CA 0.641 54.634 54.000 -0.012 0.000 0.847 233 D CB -0.213 40.593 40.800 0.010 0.000 0.942 233 D HN 0.292 nan 8.370 nan 0.000 0.467 234 I N 0.711 121.230 120.570 -0.085 0.000 2.202 234 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 234 I C 2.264 178.334 176.117 -0.079 0.000 1.091 234 I CA 1.085 62.326 61.300 -0.099 0.000 1.368 234 I CB -0.464 37.435 38.000 -0.168 0.000 1.058 234 I HN -0.037 nan 8.210 nan 0.000 0.410 235 T N -0.077 114.426 114.554 -0.085 0.000 2.720 235 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 235 T C 1.807 176.488 174.700 -0.033 0.000 1.037 235 T CA 1.533 63.597 62.100 -0.059 0.000 1.144 235 T CB -0.280 68.556 68.868 -0.053 0.000 0.864 235 T HN 0.423 nan 8.240 nan 0.000 0.444 236 E N 0.540 120.728 120.200 -0.021 0.000 2.150 236 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 236 E C 1.581 178.183 176.600 0.003 0.000 0.985 236 E CA 0.696 57.095 56.400 -0.001 0.000 0.814 236 E CB -0.272 29.437 29.700 0.015 0.000 0.752 236 E HN 0.564 nan 8.360 nan 0.000 0.466 237 G N 2.185 110.985 108.800 -0.001 0.000 2.136 237 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.242 237 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.242 237 G C 0.148 175.072 174.900 0.040 0.000 0.989 237 G CA 0.587 45.689 45.100 0.005 0.000 0.682 237 G HN 0.424 nan 8.290 nan 0.000 0.522 238 K N 0.326 120.761 120.400 0.058 0.000 2.355 238 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 238 K C 0.411 177.087 176.600 0.127 0.000 1.003 238 K CA -0.707 55.647 56.287 0.112 0.000 0.957 238 K CB 0.305 32.875 32.500 0.117 0.000 0.939 238 K HN 0.016 nan 8.250 nan 0.000 0.482 239 L N 4.915 126.256 121.223 0.198 0.000 2.391 239 L HA 0.050 4.390 4.340 -0.000 0.000 0.249 239 L C 0.475 177.500 176.870 0.257 0.000 1.308 239 L CA 0.343 55.289 54.840 0.176 0.000 1.209 239 L CB -1.066 41.119 42.059 0.209 0.000 1.401 239 L HN 0.796 nan 8.230 nan 0.000 0.416 240 S N -0.135 115.677 115.700 0.186 0.000 2.606 240 S HA 0.078 4.548 4.470 -0.000 0.000 0.257 240 S C 1.200 175.826 174.600 0.044 0.000 1.327 240 S CA -0.358 57.982 58.200 0.234 0.000 0.984 240 S CB 0.601 63.890 63.200 0.149 0.000 0.941 240 S HN 0.398 nan 8.310 nan 0.000 0.576 241 F N 2.127 121.929 119.950 -0.248 0.000 2.134 241 F HA 0.115 4.642 4.527 -0.000 0.000 0.299 241 F C -1.134 174.504 175.800 -0.270 0.000 1.097 241 F CA 1.050 58.690 58.000 -0.601 0.000 1.264 241 F CB -1.255 37.401 39.000 -0.573 0.000 1.001 241 F HN 0.453 nan 8.300 nan 0.000 0.479 242 P HA -0.157 nan 4.420 nan 0.000 0.217 242 P C 1.972 179.238 177.300 -0.057 0.000 1.151 242 P CA 1.289 64.418 63.100 0.049 0.000 0.828 242 P CB -0.008 31.754 31.700 0.103 0.000 0.788 243 I N -0.990 119.539 120.570 -0.068 0.000 2.252 243 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 243 I C 2.255 178.282 176.117 -0.150 0.000 1.102 243 I CA 1.365 62.614 61.300 -0.086 0.000 1.385 243 I CB -1.353 36.616 38.000 -0.052 0.000 1.064 243 I HN -0.147 nan 8.210 nan 0.000 0.414 244 V N 0.849 120.631 119.914 -0.220 0.000 2.332 244 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 244 V C 2.644 178.534 176.094 -0.339 0.000 1.055 244 V CA 2.081 64.203 62.300 -0.298 0.000 1.038 244 V CB -0.987 30.586 31.823 -0.416 0.000 0.651 244 V HN 0.505 nan 8.190 nan 0.000 0.450 245 H N 0.634 119.396 119.070 -0.514 0.000 2.326 245 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 245 H C 2.265 177.415 175.328 -0.296 0.000 1.081 245 H CA 1.987 57.724 56.048 -0.518 0.000 1.334 245 H CB -0.039 29.306 29.762 -0.696 0.000 1.385 245 H HN 0.373 nan 8.280 nan 0.000 0.504 246 A N 1.466 124.215 122.820 -0.118 0.000 1.908 246 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 246 A C 2.910 180.456 177.584 -0.063 0.000 1.181 246 A CA 1.470 53.458 52.037 -0.081 0.000 0.627 246 A CB -0.875 18.098 19.000 -0.044 0.000 0.818 246 A HN 0.446 nan 8.150 nan 0.000 0.445 247 L N -0.563 120.594 121.223 -0.109 0.000 2.044 247 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 247 L C 2.289 179.176 176.870 0.029 0.000 1.075 247 L CA 1.177 55.979 54.840 -0.064 0.000 0.747 247 L CB -0.553 41.419 42.059 -0.145 0.000 0.903 247 L HN 0.420 nan 8.230 nan 0.000 0.435 248 N N -0.324 118.310 118.700 -0.110 0.000 2.270 248 N HA -0.176 4.564 4.740 -0.000 0.000 0.181 248 N C 1.773 177.196 175.510 -0.144 0.000 1.016 248 N CA 1.143 54.113 53.050 -0.134 0.000 0.870 248 N CB -0.097 38.267 38.487 -0.204 0.000 0.979 248 N HN 0.233 nan 8.380 nan 0.000 0.431 249 F N 2.418 122.139 119.950 -0.382 0.000 2.113 249 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 249 F C 2.589 178.290 175.800 -0.165 0.000 1.103 249 F CA 1.685 59.474 58.000 -0.351 0.000 1.248 249 F CB -0.581 38.112 39.000 -0.513 0.000 0.999 249 F HN 0.007 nan 8.300 nan 0.000 0.475 250 T N -1.595 113.034 114.554 0.125 0.000 2.821 250 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 250 T C 2.003 176.656 174.700 -0.078 0.000 1.046 250 T CA 1.522 63.661 62.100 0.065 0.000 1.139 250 T CB -0.560 68.433 68.868 0.208 0.000 0.871 250 T HN 0.361 nan 8.240 nan 0.000 0.454 251 K N 0.968 121.318 120.400 -0.084 0.000 2.026 251 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 251 K C 2.449 178.915 176.600 -0.224 0.000 1.048 251 K CA 1.656 57.793 56.287 -0.251 0.000 0.929 251 K CB -0.610 31.745 32.500 -0.242 0.000 0.713 251 K HN 0.269 nan 8.250 nan 0.000 0.439 252 T N 1.267 115.684 114.554 -0.229 0.000 2.759 252 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 252 T C 1.345 175.881 174.700 -0.273 0.000 1.042 252 T CA 1.205 63.161 62.100 -0.241 0.000 1.140 252 T CB 0.014 68.724 68.868 -0.263 0.000 0.864 252 T HN 0.184 nan 8.240 nan 0.000 0.455 253 K N 0.400 120.582 120.400 -0.363 0.000 2.404 253 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 253 K C 1.345 177.826 176.600 -0.199 0.000 1.023 253 K CA 0.303 56.395 56.287 -0.325 0.000 1.094 253 K CB 0.138 32.349 32.500 -0.482 0.000 0.841 253 K HN 0.432 nan 8.250 nan 0.000 0.523 254 G N 2.661 111.354 108.800 -0.179 0.000 2.283 254 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 254 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 254 G C -0.163 174.679 174.900 -0.096 0.000 1.029 254 G CA 0.205 45.225 45.100 -0.134 0.000 0.840 254 G HN 0.457 nan 8.290 nan 0.000 0.505 255 Q N 0.212 119.962 119.800 -0.083 0.000 3.006 255 Q HA 0.305 4.645 4.340 -0.000 0.000 0.260 255 Q C 1.691 177.698 176.000 0.013 0.000 1.356 255 Q CA 0.204 55.996 55.803 -0.020 0.000 1.070 255 Q CB 0.217 28.966 28.738 0.018 0.000 1.507 255 Q HN 0.393 nan 8.270 nan 0.000 0.568 256 T N 0.766 115.313 114.554 -0.012 0.000 2.597 256 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 256 T C 1.617 176.355 174.700 0.063 0.000 1.053 256 T CA 1.911 64.014 62.100 0.006 0.000 1.165 256 T CB 0.024 68.882 68.868 -0.018 0.000 0.863 256 T HN 0.467 nan 8.240 nan 0.000 0.427 257 E N 0.776 121.002 120.200 0.044 0.000 2.110 257 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 257 E C 2.265 178.900 176.600 0.058 0.000 0.988 257 E CA 1.311 57.739 56.400 0.046 0.000 0.804 257 E CB -0.236 29.483 29.700 0.032 0.000 0.745 257 E HN 0.408 nan 8.360 nan 0.000 0.458 258 Q N -1.501 118.342 119.800 0.072 0.000 2.137 258 Q HA -0.061 4.279 4.340 -0.000 0.000 0.198 258 Q C 1.832 177.876 176.000 0.074 0.000 0.960 258 Q CA 1.538 57.384 55.803 0.072 0.000 0.847 258 Q CB -0.263 28.529 28.738 0.091 0.000 0.915 258 Q HN 0.517 nan 8.270 nan 0.000 0.448 259 H N 0.158 119.229 119.070 0.002 0.000 2.290 259 H HA -0.085 4.471 4.556 0.000 0.000 0.298 259 H C 1.365 176.684 175.328 -0.015 0.000 1.087 259 H CA 2.042 58.082 56.048 -0.013 0.000 1.291 259 H CB 0.111 29.857 29.762 -0.027 0.000 1.369 259 H HN 0.212 nan 8.280 nan 0.000 0.492 260 N N 0.166 118.922 118.700 0.094 0.000 2.244 260 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 260 N C 1.856 177.352 175.510 -0.024 0.000 1.016 260 N CA 1.191 54.258 53.050 0.029 0.000 0.866 260 N CB -0.272 38.255 38.487 0.065 0.000 0.980 260 N HN 0.475 nan 8.380 nan 0.000 0.430 261 E N 1.021 121.214 120.200 -0.012 0.000 2.106 261 E HA 0.024 4.374 4.350 -0.000 0.000 0.192 261 E C 1.865 178.437 176.600 -0.046 0.000 0.984 261 E CA 0.672 57.061 56.400 -0.019 0.000 0.806 261 E CB -0.253 29.447 29.700 -0.000 0.000 0.750 261 E HN 0.342 nan 8.360 nan 0.000 0.458 262 I N 0.013 120.539 120.570 -0.074 0.000 2.179 262 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 262 I C 2.294 178.343 176.117 -0.112 0.000 1.088 262 I CA 0.884 62.126 61.300 -0.098 0.000 1.357 262 I CB -0.251 37.670 38.000 -0.131 0.000 1.051 262 I HN 0.136 nan 8.210 nan 0.000 0.409 263 L N 0.122 121.254 121.223 -0.153 0.000 2.012 263 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 263 L C 2.776 179.604 176.870 -0.071 0.000 1.073 263 L CA 1.509 56.275 54.840 -0.123 0.000 0.748 263 L CB -0.643 41.338 42.059 -0.131 0.000 0.891 263 L HN 0.176 nan 8.230 nan 0.000 0.431 264 R N -0.059 120.408 120.500 -0.055 0.000 2.105 264 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 264 R C 2.241 178.517 176.300 -0.039 0.000 1.135 264 R CA 1.420 57.498 56.100 -0.037 0.000 0.967 264 R CB -0.399 29.886 30.300 -0.025 0.000 0.861 264 R HN 0.369 nan 8.270 nan 0.000 0.442 265 I N 0.547 121.089 120.570 -0.046 0.000 2.286 265 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 265 I C 2.085 178.171 176.117 -0.051 0.000 1.104 265 I CA 1.036 62.308 61.300 -0.047 0.000 1.397 265 I CB -0.146 37.823 38.000 -0.052 0.000 1.072 265 I HN 0.096 nan 8.210 nan 0.000 0.417 266 L N 0.173 121.363 121.223 -0.055 0.000 2.042 266 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 266 L C 2.370 179.217 176.870 -0.039 0.000 1.076 266 L CA 1.381 56.193 54.840 -0.047 0.000 0.749 266 L CB -0.586 41.447 42.059 -0.044 0.000 0.893 266 L HN 0.248 nan 8.230 nan 0.000 0.432 267 L N -0.665 120.535 121.223 -0.038 0.000 2.456 267 L HA -0.167 4.173 4.340 -0.000 0.000 0.224 267 L C 2.309 179.158 176.870 -0.034 0.000 1.148 267 L CA 0.553 55.373 54.840 -0.034 0.000 0.825 267 L CB -0.347 41.693 42.059 -0.032 0.000 0.937 267 L HN 0.302 nan 8.230 nan 0.000 0.450 268 L N -0.574 120.628 121.223 -0.035 0.000 2.217 268 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 268 L C 0.773 177.623 176.870 -0.033 0.000 1.107 268 L CA 0.115 54.936 54.840 -0.032 0.000 0.783 268 L CB -0.147 41.892 42.059 -0.033 0.000 0.919 268 L HN 0.295 nan 8.230 nan 0.000 0.442 269 R N 0.499 120.977 120.500 -0.036 0.000 3.333 269 R HA -0.158 4.182 4.340 -0.000 0.000 0.256 269 R C 0.292 176.570 176.300 -0.035 0.000 1.010 269 R CA 0.731 56.810 56.100 -0.034 0.000 0.680 269 R CB -2.983 27.300 30.300 -0.030 0.000 1.102 269 R HN 0.238 nan 8.270 nan 0.000 0.440 270 T N -1.499 113.029 114.554 -0.044 0.000 2.909 270 T HA 0.358 4.708 4.350 -0.000 0.000 0.289 270 T C 1.100 175.767 174.700 -0.055 0.000 1.005 270 T CA 0.077 62.150 62.100 -0.044 0.000 1.084 270 T CB 1.033 69.874 68.868 -0.044 0.000 0.975 270 T HN 0.254 nan 8.240 nan 0.000 0.509 271 S N 2.167 117.844 115.700 -0.040 0.000 2.523 271 S HA 0.132 4.602 4.470 -0.000 0.000 0.217 271 S C 0.322 174.906 174.600 -0.027 0.000 0.996 271 S CA -0.389 57.788 58.200 -0.038 0.000 0.921 271 S CB 0.101 63.291 63.200 -0.016 0.000 0.829 271 S HN 0.809 nan 8.310 nan 0.000 0.495 272 D N 3.013 123.400 120.400 -0.022 0.000 2.363 272 D HA -0.007 4.633 4.640 -0.000 0.000 0.263 272 D C 1.207 177.513 176.300 0.011 0.000 1.258 272 D CA 0.158 54.158 54.000 0.000 0.000 0.907 272 D CB 0.814 41.613 40.800 -0.001 0.000 1.107 272 D HN 0.376 nan 8.370 nan 0.000 0.495 273 K N 3.193 123.639 120.400 0.076 0.000 2.147 273 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 273 K C 0.716 177.437 176.600 0.201 0.000 1.049 273 K CA 1.057 57.469 56.287 0.210 0.000 0.936 273 K CB 0.174 32.873 32.500 0.331 0.000 0.722 273 K HN 0.182 nan 8.250 nan 0.000 0.446 274 D N 1.300 121.764 120.400 0.107 0.000 2.144 274 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 274 D C 2.014 178.347 176.300 0.054 0.000 0.978 274 D CA 1.110 55.157 54.000 0.080 0.000 0.833 274 D CB -0.077 40.751 40.800 0.047 0.000 0.961 274 D HN 0.329 nan 8.370 nan 0.000 0.470 275 I N 0.498 121.082 120.570 0.023 0.000 2.353 275 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 275 I C 2.151 178.247 176.117 -0.034 0.000 1.119 275 I CA 0.820 62.115 61.300 -0.007 0.000 1.417 275 I CB -0.050 37.937 38.000 -0.021 0.000 1.078 275 I HN -0.098 nan 8.210 nan 0.000 0.421 276 K N 0.950 121.308 120.400 -0.069 0.000 2.057 276 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 276 K C 2.096 178.660 176.600 -0.060 0.000 1.049 276 K CA 1.255 57.426 56.287 -0.192 0.000 0.931 276 K CB -0.143 32.030 32.500 -0.544 0.000 0.714 276 K HN 0.219 nan 8.250 nan 0.000 0.440 277 L N 1.143 122.456 121.223 0.150 0.000 2.083 277 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 277 L C 2.543 179.438 176.870 0.042 0.000 1.083 277 L CA 1.234 56.198 54.840 0.206 0.000 0.752 277 L CB -0.314 41.868 42.059 0.204 0.000 0.899 277 L HN 0.171 nan 8.230 nan 0.000 0.433 278 K N 0.262 120.674 120.400 0.020 0.000 2.063 278 K HA -0.251 4.069 4.320 -0.000 0.000 0.208 278 K C 2.150 178.728 176.600 -0.037 0.000 1.048 278 K CA 1.589 57.872 56.287 -0.007 0.000 0.928 278 K CB -0.110 32.390 32.500 0.000 0.000 0.713 278 K HN 0.110 nan 8.250 nan 0.000 0.442 279 L N 1.427 122.622 121.223 -0.047 0.000 2.109 279 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 279 L C 1.932 178.753 176.870 -0.083 0.000 1.086 279 L CA 1.371 56.172 54.840 -0.065 0.000 0.760 279 L CB -0.242 41.771 42.059 -0.076 0.000 0.910 279 L HN 0.228 nan 8.230 nan 0.000 0.437 280 I N -0.770 119.754 120.570 -0.078 0.000 2.264 280 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 280 I C 2.432 178.432 176.117 -0.195 0.000 1.111 280 I CA 1.289 62.532 61.300 -0.096 0.000 1.382 280 I CB -0.215 37.776 38.000 -0.015 0.000 1.060 280 I HN 0.452 nan 8.210 nan 0.000 0.418 281 Q N 0.373 120.031 119.800 -0.236 0.000 2.119 281 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 281 Q C 2.360 178.183 176.000 -0.294 0.000 0.972 281 Q CA 1.279 56.810 55.803 -0.454 0.000 0.847 281 Q CB 0.032 28.581 28.738 -0.316 0.000 0.903 281 Q HN 0.542 nan 8.270 nan 0.000 0.433 282 I N 0.211 120.707 120.570 -0.124 0.000 2.208 282 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 282 I C 1.789 177.869 176.117 -0.063 0.000 1.097 282 I CA 0.785 62.058 61.300 -0.044 0.000 1.363 282 I CB -0.098 37.888 38.000 -0.024 0.000 1.051 282 I HN 0.221 nan 8.210 nan 0.000 0.413 283 L N 0.316 121.478 121.223 -0.102 0.000 2.156 283 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 283 L C 2.358 179.166 176.870 -0.103 0.000 1.095 283 L CA 1.652 56.438 54.840 -0.090 0.000 0.770 283 L CB -0.785 41.226 42.059 -0.080 0.000 0.914 283 L HN 0.169 nan 8.230 nan 0.000 0.439 284 E N -0.605 119.478 120.200 -0.195 0.000 2.014 284 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 284 E C 2.160 178.790 176.600 0.050 0.000 0.980 284 E CA 1.528 57.809 56.400 -0.198 0.000 0.807 284 E CB -0.296 29.073 29.700 -0.551 0.000 0.770 284 E HN 0.439 nan 8.360 nan 0.000 0.451 285 F N -0.172 119.776 119.950 -0.003 0.000 2.335 285 F HA 0.036 4.563 4.527 -0.000 0.000 0.296 285 F C 2.214 178.018 175.800 0.006 0.000 1.091 285 F CA 0.456 58.458 58.000 0.004 0.000 1.399 285 F CB 0.166 39.174 39.000 0.013 0.000 1.067 285 F HN 0.147 nan 8.300 nan 0.000 0.520 286 D N 0.353 120.858 120.400 0.175 0.000 2.197 286 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 286 D C 2.018 178.343 176.300 0.041 0.000 0.963 286 D CA 1.948 56.028 54.000 0.133 0.000 0.864 286 D CB 0.086 40.965 40.800 0.130 0.000 1.009 286 D HN 0.265 nan 8.370 nan 0.000 0.479 287 T N -2.780 111.702 114.554 -0.120 0.000 2.990 287 T HA 0.106 4.455 4.350 -0.000 0.000 0.250 287 T C 0.859 175.288 174.700 -0.452 0.000 1.041 287 T CA 0.360 62.125 62.100 -0.559 0.000 1.010 287 T CB -0.303 68.337 68.868 -0.380 0.000 1.003 287 T HN 0.265 nan 8.240 nan 0.000 0.499 288 N N 0.441 119.039 118.700 -0.169 0.000 2.721 288 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 288 N C 0.510 175.952 175.510 -0.113 0.000 1.072 288 N CA 0.322 53.323 53.050 -0.081 0.000 0.710 288 N CB -0.889 37.570 38.487 -0.047 0.000 0.993 288 N HN 0.411 nan 8.380 nan 0.000 0.547 289 S N -0.287 115.337 115.700 -0.127 0.000 2.406 289 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 289 S C 1.852 176.454 174.600 0.004 0.000 1.020 289 S CA 0.535 58.632 58.200 -0.172 0.000 0.965 289 S CB 0.175 63.356 63.200 -0.031 0.000 0.798 289 S HN 0.344 nan 8.310 nan 0.000 0.488 290 L N 1.053 122.311 121.223 0.058 0.000 2.027 290 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 290 L C 2.836 179.857 176.870 0.252 0.000 1.074 290 L CA 1.289 56.244 54.840 0.192 0.000 0.745 290 L CB -0.762 41.357 42.059 0.100 0.000 0.898 290 L HN 0.317 nan 8.230 nan 0.000 0.433 291 A N -0.758 122.144 122.820 0.137 0.000 1.933 291 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 291 A C 2.197 179.814 177.584 0.055 0.000 1.175 291 A CA 1.447 53.541 52.037 0.094 0.000 0.628 291 A CB -0.852 18.189 19.000 0.070 0.000 0.814 291 A HN 0.499 nan 8.150 nan 0.000 0.444 292 Y N 1.107 121.353 120.300 -0.090 0.000 2.242 292 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 292 Y C 2.526 178.417 175.900 -0.014 0.000 1.137 292 Y CA 2.254 60.272 58.100 -0.137 0.000 1.181 292 Y CB -0.525 37.631 38.460 -0.508 0.000 0.989 292 Y HN 0.289 nan 8.280 nan 0.000 0.527 293 T N 0.479 115.158 114.554 0.208 0.000 2.857 293 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 293 T C 1.845 176.436 174.700 -0.181 0.000 1.048 293 T CA 1.482 63.676 62.100 0.158 0.000 1.139 293 T CB -0.207 68.845 68.868 0.307 0.000 0.874 293 T HN 0.269 nan 8.240 nan 0.000 0.455 294 K N 1.440 121.693 120.400 -0.246 0.000 2.032 294 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 294 K C 2.326 178.763 176.600 -0.271 0.000 1.048 294 K CA 1.459 57.484 56.287 -0.437 0.000 0.927 294 K CB -0.237 32.129 32.500 -0.223 0.000 0.712 294 K HN 0.327 nan 8.250 nan 0.000 0.441 295 N N -0.343 118.242 118.700 -0.191 0.000 2.120 295 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 295 N C 1.941 177.325 175.510 -0.211 0.000 1.024 295 N CA 1.054 53.992 53.050 -0.187 0.000 0.852 295 N CB -0.137 38.239 38.487 -0.184 0.000 1.003 295 N HN 0.168 nan 8.380 nan 0.000 0.424 296 F N 1.835 121.555 119.950 -0.384 0.000 2.095 296 F HA -0.132 4.395 4.527 0.000 0.000 0.298 296 F C 2.250 177.861 175.800 -0.315 0.000 1.104 296 F CA 1.353 59.142 58.000 -0.353 0.000 1.232 296 F CB -0.178 38.594 39.000 -0.379 0.000 0.987 296 F HN 0.022 nan 8.300 nan 0.000 0.475 297 I N 0.220 120.682 120.570 -0.180 0.000 2.127 297 I HA -0.393 3.777 4.170 -0.000 0.000 0.241 297 I C 2.021 178.006 176.117 -0.219 0.000 1.075 297 I CA 2.075 63.242 61.300 -0.221 0.000 1.334 297 I CB -0.859 36.974 38.000 -0.279 0.000 1.040 297 I HN 0.215 nan 8.210 nan 0.000 0.405 298 N N 0.266 118.838 118.700 -0.212 0.000 2.094 298 N HA -0.269 4.471 4.740 -0.000 0.000 0.191 298 N C 1.874 177.277 175.510 -0.179 0.000 1.023 298 N CA 1.282 54.231 53.050 -0.170 0.000 0.857 298 N CB -0.151 38.248 38.487 -0.147 0.000 1.013 298 N HN 0.460 nan 8.380 nan 0.000 0.426 299 Q N 0.561 120.219 119.800 -0.237 0.000 2.124 299 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 299 Q C 2.157 178.008 176.000 -0.248 0.000 0.977 299 Q CA 0.933 56.584 55.803 -0.254 0.000 0.850 299 Q CB -0.056 28.472 28.738 -0.349 0.000 0.901 299 Q HN 0.441 nan 8.270 nan 0.000 0.429 300 L N -0.268 120.781 121.223 -0.290 0.000 2.056 300 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 300 L C 2.303 179.085 176.870 -0.147 0.000 1.078 300 L CA 0.721 55.425 54.840 -0.227 0.000 0.749 300 L CB -0.419 41.512 42.059 -0.213 0.000 0.901 300 L HN 0.099 nan 8.230 nan 0.000 0.433 301 V N 0.045 119.878 119.914 -0.135 0.000 2.427 301 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 301 V C 2.152 178.209 176.094 -0.063 0.000 1.051 301 V CA 1.575 63.823 62.300 -0.086 0.000 1.048 301 V CB -0.666 31.109 31.823 -0.080 0.000 0.666 301 V HN 0.483 nan 8.190 nan 0.000 0.456 302 N N -0.194 118.457 118.700 -0.082 0.000 2.244 302 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 302 N C 1.778 177.259 175.510 -0.048 0.000 1.016 302 N CA 1.280 54.293 53.050 -0.062 0.000 0.866 302 N CB -0.339 38.102 38.487 -0.075 0.000 0.980 302 N HN 0.423 nan 8.380 nan 0.000 0.430 303 M N 0.208 119.770 119.600 -0.063 0.000 2.144 303 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 303 M C 1.757 178.056 176.300 -0.002 0.000 1.067 303 M CA 1.339 56.614 55.300 -0.041 0.000 1.095 303 M CB -0.159 32.406 32.600 -0.058 0.000 1.365 303 M HN 0.087 nan 8.290 nan 0.000 0.406 304 I N -0.865 119.714 120.570 0.015 0.000 2.500 304 I HA -0.157 4.013 4.170 -0.000 0.000 0.252 304 I C 1.130 177.274 176.117 0.046 0.000 1.142 304 I CA 0.651 61.993 61.300 0.071 0.000 1.451 304 I CB -0.103 37.972 38.000 0.124 0.000 1.093 304 I HN 0.193 nan 8.210 nan 0.000 0.430 305 K N 0.000 120.411 120.400 0.018 0.000 2.780 305 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 305 K CA 0.000 56.292 56.287 0.009 0.000 0.838 305 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 305 K HN 0.000 nan 8.250 nan 0.000 0.543