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 1w5t_1_C DATA FIRST_RESID 7 DATA SEQUENCE GLFKDRRVFD ENYIPPELRV RRGEAEALAR IYLNRLLSGA GLSDVNMIYG DATA SEQUENCE SIGRVGIGKT TLAKFTVKRV SEAAAKEGLT VKQAYVNAFN APNLYTILSL DATA SEQUENCE IVRQTGYPIQ VRGAPALDIL KALVDNLYVE NHYLLVILDE FQSMLSSPRI DATA SEQUENCE AAEDLYTLLR VHEEIPSRDG VNRIGFLLVA SDVRALSYMR EKIPQVESQI DATA SEQUENCE GFKLHLPAYK SRELYTILEQ RAELGLRDTV WEPRHLELIS DVYGEDKGGD DATA SEQUENCE GSARRAIVAL KMACEMAEAM GRDSLSEDLV RKAVSENEXX XIQTHELEAL DATA SEQUENCE SIHELIILRL IAEATLGGME WINAGLLRQR YEDASLTMYN VKPRGYTQYH DATA SEQUENCE IYLKHLTSLG LVDAKPSXXX XXXXTTLFRL APHLPADRLI EVVDNIIQAK DATA SEQUENCE MASG 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 7 G C 0.000 174.915 174.900 0.025 0.000 0.946 7 G CA 0.000 45.130 45.100 0.050 0.000 0.502 8 L N 1.253 122.476 121.223 0.001 0.000 2.577 8 L HA 0.404 4.742 4.340 -0.003 0.000 0.225 8 L C 0.512 177.272 176.870 -0.182 0.000 1.053 8 L CA 0.107 54.869 54.840 -0.130 0.000 0.866 8 L CB 0.095 41.992 42.059 -0.271 0.000 1.132 8 L HN 0.395 nan 8.230 nan 0.000 0.486 9 F N 1.611 121.580 119.950 0.032 0.000 2.399 9 F HA 0.082 4.607 4.527 -0.003 0.000 0.342 9 F C 1.439 177.274 175.800 0.059 0.000 1.106 9 F CA -0.214 57.819 58.000 0.055 0.000 1.196 9 F CB 0.893 39.915 39.000 0.036 0.000 1.163 9 F HN -0.042 nan 8.300 nan 0.000 0.547 10 K N -0.325 120.234 120.400 0.266 0.000 2.360 10 K HA 0.193 4.511 4.320 -0.003 0.000 0.196 10 K C -0.593 176.090 176.600 0.138 0.000 1.049 10 K CA 0.160 56.547 56.287 0.167 0.000 1.049 10 K CB 0.670 33.244 32.500 0.122 0.000 0.881 10 K HN 0.427 nan 8.250 nan 0.000 0.542 11 D N 0.645 121.150 120.400 0.174 0.000 2.296 11 D HA 0.162 4.801 4.640 -0.003 0.000 0.224 11 D C -0.303 176.026 176.300 0.048 0.000 1.324 11 D CA -0.260 53.778 54.000 0.062 0.000 0.940 11 D CB 0.959 41.753 40.800 -0.009 0.000 1.492 11 D HN 0.070 nan 8.370 nan 0.000 0.531 12 R N 1.282 121.759 120.500 -0.039 0.000 2.189 12 R HA 0.022 4.360 4.340 -0.003 0.000 0.223 12 R C 1.704 177.939 176.300 -0.108 0.000 1.092 12 R CA 0.875 56.872 56.100 -0.171 0.000 0.989 12 R CB 0.273 30.347 30.300 -0.377 0.000 0.876 12 R HN 0.249 nan 8.270 nan 0.000 0.457 13 R N -0.627 119.788 120.500 -0.142 0.000 2.211 13 R HA -0.116 4.223 4.340 -0.003 0.000 0.240 13 R C 1.880 177.903 176.300 -0.462 0.000 1.144 13 R CA 1.033 57.027 56.100 -0.176 0.000 0.992 13 R CB -0.127 30.115 30.300 -0.097 0.000 0.869 13 R HN 0.078 nan 8.270 nan 0.000 0.462 14 V N -0.277 119.218 119.914 -0.698 0.000 2.809 14 V HA -0.132 3.986 4.120 -0.003 0.000 0.256 14 V C 1.040 176.523 176.094 -1.018 0.000 1.080 14 V CA 1.411 62.875 62.300 -1.394 0.000 1.102 14 V CB -0.252 30.903 31.823 -1.112 0.000 0.705 14 V HN 0.221 nan 8.190 nan 0.000 0.475 15 F N -0.637 119.136 119.950 -0.295 0.000 2.695 15 F HA 0.256 4.781 4.527 -0.003 0.000 0.303 15 F C 0.633 176.381 175.800 -0.087 0.000 1.091 15 F CA -0.915 57.000 58.000 -0.142 0.000 1.300 15 F CB -0.176 38.769 39.000 -0.092 0.000 1.071 15 F HN 0.173 nan 8.300 nan 0.000 0.578 16 D N 0.703 121.122 120.400 0.032 0.000 2.414 16 D HA -0.029 4.609 4.640 -0.003 0.000 0.242 16 D C 1.288 177.629 176.300 0.069 0.000 1.129 16 D CA 0.095 54.125 54.000 0.050 0.000 0.885 16 D CB 0.667 41.493 40.800 0.044 0.000 1.198 16 D HN 0.161 nan 8.370 nan 0.000 0.437 17 E N 1.145 121.378 120.200 0.054 0.000 2.132 17 E HA -0.338 4.011 4.350 -0.003 0.000 0.218 17 E C 1.249 177.877 176.600 0.047 0.000 1.058 17 E CA 1.969 58.398 56.400 0.048 0.000 0.882 17 E CB 0.061 29.785 29.700 0.042 0.000 0.774 17 E HN 0.524 nan 8.360 nan 0.000 0.467 18 N N -0.483 118.243 118.700 0.042 0.000 2.467 18 N HA -0.137 4.601 4.740 -0.003 0.000 0.184 18 N C 0.059 175.569 175.510 -0.000 0.000 1.106 18 N CA 0.204 53.253 53.050 -0.003 0.000 0.892 18 N CB -0.451 38.022 38.487 -0.024 0.000 0.969 18 N HN 0.230 nan 8.380 nan 0.000 0.454 19 Y N 2.444 122.702 120.300 -0.069 0.000 2.465 19 Y HA 0.303 4.852 4.550 -0.003 0.000 0.331 19 Y C 0.035 175.886 175.900 -0.082 0.000 1.102 19 Y CA -0.911 57.141 58.100 -0.079 0.000 1.358 19 Y CB 0.300 38.704 38.460 -0.094 0.000 1.213 19 Y HN -0.031 nan 8.280 nan 0.000 0.525 20 I N 7.547 127.718 120.570 -0.664 0.000 2.441 20 I HA 0.522 4.690 4.170 -0.003 0.000 0.295 20 I C -2.445 173.124 176.117 -0.913 0.000 0.994 20 I CA -2.639 58.342 61.300 -0.532 0.000 1.144 20 I CB 1.358 39.220 38.000 -0.229 0.000 1.314 20 I HN 0.441 nan 8.210 nan 0.000 0.445 21 P HA 0.181 nan 4.420 nan 0.000 0.271 21 P C -2.088 175.133 177.300 -0.131 0.000 1.218 21 P CA -1.288 61.619 63.100 -0.322 0.000 0.780 21 P CB 0.215 31.833 31.700 -0.137 0.000 0.901 22 P HA -0.078 nan 4.420 nan 0.000 0.219 22 P C 0.302 177.714 177.300 0.188 0.000 1.146 22 P CA 1.522 64.661 63.100 0.064 0.000 0.808 22 P CB 0.515 32.238 31.700 0.038 0.000 0.779 23 E N -0.975 119.278 120.200 0.088 0.000 2.317 23 E HA 0.468 4.816 4.350 -0.003 0.000 0.270 23 E C -0.886 175.579 176.600 -0.225 0.000 0.885 23 E CA -0.903 55.540 56.400 0.072 0.000 0.760 23 E CB 1.996 31.723 29.700 0.043 0.000 1.227 23 E HN -0.064 nan 8.360 nan 0.000 0.434 24 L N 2.626 123.555 121.223 -0.491 0.000 2.343 24 L HA 0.459 4.797 4.340 -0.003 0.000 0.275 24 L C 0.727 177.434 176.870 -0.271 0.000 1.056 24 L CA -0.070 54.396 54.840 -0.623 0.000 0.804 24 L CB 0.960 42.360 42.059 -1.099 0.000 1.203 24 L HN 0.591 nan 8.230 nan 0.000 0.440 25 R N 1.281 121.656 120.500 -0.209 0.000 2.544 25 R HA 0.186 4.524 4.340 -0.003 0.000 0.303 25 R C -0.965 175.284 176.300 -0.085 0.000 0.939 25 R CA -0.070 55.962 56.100 -0.113 0.000 1.102 25 R CB 1.272 31.518 30.300 -0.090 0.000 1.440 25 R HN 0.475 nan 8.270 nan 0.000 0.532 26 V N -1.467 118.385 119.914 -0.103 0.000 2.686 26 V HA 0.548 4.666 4.120 -0.003 0.000 0.306 26 V C -0.251 175.839 176.094 -0.007 0.000 1.065 26 V CA -1.056 61.223 62.300 -0.034 0.000 0.894 26 V CB 2.024 33.824 31.823 -0.038 0.000 1.004 26 V HN 0.226 nan 8.190 nan 0.000 0.424 27 R N 1.579 122.094 120.500 0.024 0.000 3.936 27 R HA -0.179 4.159 4.340 -0.003 0.000 0.366 27 R C 1.360 177.651 176.300 -0.015 0.000 1.158 27 R CA 1.258 57.366 56.100 0.014 0.000 0.969 27 R CB -2.246 28.079 30.300 0.041 0.000 1.504 27 R HN 1.026 nan 8.270 nan 0.000 0.538 28 R N 0.677 121.157 120.500 -0.033 0.000 2.082 28 R HA -0.110 4.228 4.340 -0.003 0.000 0.234 28 R C 2.165 178.484 176.300 0.033 0.000 1.136 28 R CA 2.275 58.370 56.100 -0.009 0.000 0.935 28 R CB -0.620 29.670 30.300 -0.017 0.000 0.842 28 R HN 0.363 nan 8.270 nan 0.000 0.430 29 G N 0.679 109.488 108.800 0.015 0.000 2.450 29 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.220 29 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.220 29 G C 1.028 175.931 174.900 0.004 0.000 1.130 29 G CA 0.959 46.066 45.100 0.012 0.000 0.760 29 G HN 0.536 nan 8.290 nan 0.000 0.557 30 E N 0.552 120.753 120.200 0.001 0.000 2.216 30 E HA 0.119 4.467 4.350 -0.003 0.000 0.192 30 E C 2.796 179.398 176.600 0.003 0.000 0.988 30 E CA 0.545 56.936 56.400 -0.016 0.000 0.834 30 E CB -0.092 29.595 29.700 -0.022 0.000 0.772 30 E HN 0.429 nan 8.360 nan 0.000 0.479 31 A N 1.845 124.702 122.820 0.062 0.000 1.897 31 A HA -0.147 4.172 4.320 -0.003 0.000 0.215 31 A C 2.046 179.683 177.584 0.088 0.000 1.181 31 A CA 0.929 53.043 52.037 0.127 0.000 0.620 31 A CB -0.082 19.097 19.000 0.298 0.000 0.821 31 A HN -0.001 nan 8.150 nan 0.000 0.443 32 E N 0.229 120.473 120.200 0.074 0.000 2.072 32 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 32 E C 2.364 178.969 176.600 0.009 0.000 0.985 32 E CA 1.173 57.599 56.400 0.044 0.000 0.801 32 E CB -0.741 28.986 29.700 0.044 0.000 0.750 32 E HN 0.528 nan 8.360 nan 0.000 0.452 33 A N 1.590 124.401 122.820 -0.015 0.000 1.873 33 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 33 A C 2.419 179.950 177.584 -0.088 0.000 1.193 33 A CA 1.512 53.517 52.037 -0.053 0.000 0.629 33 A CB -0.899 18.057 19.000 -0.074 0.000 0.826 33 A HN 0.205 nan 8.150 nan 0.000 0.447 34 L N -0.936 120.219 121.223 -0.113 0.000 2.083 34 L HA -0.183 4.155 4.340 -0.003 0.000 0.209 34 L C 3.096 179.998 176.870 0.054 0.000 1.083 34 L CA 0.968 55.703 54.840 -0.177 0.000 0.752 34 L CB -0.680 41.258 42.059 -0.202 0.000 0.899 34 L HN 0.455 nan 8.230 nan 0.000 0.433 35 A N 0.158 123.039 122.820 0.101 0.000 1.940 35 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 35 A C 2.336 179.988 177.584 0.113 0.000 1.176 35 A CA 1.353 53.476 52.037 0.143 0.000 0.631 35 A CB -0.410 18.622 19.000 0.052 0.000 0.814 35 A HN 0.285 nan 8.150 nan 0.000 0.446 36 R N -0.116 120.409 120.500 0.042 0.000 2.127 36 R HA -0.099 4.239 4.340 -0.003 0.000 0.238 36 R C 1.943 178.251 176.300 0.013 0.000 1.134 36 R CA 1.399 57.510 56.100 0.018 0.000 0.975 36 R CB -1.008 29.288 30.300 -0.006 0.000 0.865 36 R HN 0.670 nan 8.270 nan 0.000 0.447 37 I N -0.259 120.301 120.570 -0.017 0.000 2.179 37 I HA -0.294 3.874 4.170 -0.003 0.000 0.242 37 I C 2.083 178.167 176.117 -0.055 0.000 1.088 37 I CA 1.514 62.774 61.300 -0.067 0.000 1.357 37 I CB -0.445 37.472 38.000 -0.139 0.000 1.051 37 I HN 0.060 nan 8.210 nan 0.000 0.409 38 Y N -0.045 120.289 120.300 0.057 0.000 2.145 38 Y HA -0.247 4.301 4.550 -0.003 0.000 0.286 38 Y C 2.403 178.285 175.900 -0.029 0.000 1.145 38 Y CA 0.916 59.032 58.100 0.026 0.000 1.148 38 Y CB -0.377 38.101 38.460 0.030 0.000 0.981 38 Y HN 0.058 nan 8.280 nan 0.000 0.507 39 L N 0.452 121.753 121.223 0.129 0.000 2.056 39 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 39 L C 1.945 178.818 176.870 0.005 0.000 1.078 39 L CA 1.421 56.283 54.840 0.036 0.000 0.749 39 L CB -1.340 40.732 42.059 0.022 0.000 0.901 39 L HN 0.303 nan 8.230 nan 0.000 0.433 40 N N 0.238 118.945 118.700 0.011 0.000 2.061 40 N HA -0.233 4.506 4.740 -0.003 0.000 0.193 40 N C 1.780 177.285 175.510 -0.007 0.000 1.030 40 N CA 1.851 54.900 53.050 -0.001 0.000 0.856 40 N CB -0.109 38.377 38.487 -0.002 0.000 1.023 40 N HN 0.512 nan 8.380 nan 0.000 0.424 41 R N 0.715 121.213 120.500 -0.003 0.000 2.119 41 R HA 0.087 4.425 4.340 -0.003 0.000 0.222 41 R C 2.417 178.691 176.300 -0.043 0.000 1.088 41 R CA 0.471 56.565 56.100 -0.009 0.000 0.984 41 R CB -0.718 29.585 30.300 0.005 0.000 0.884 41 R HN 0.137 nan 8.270 nan 0.000 0.447 42 L N 1.284 122.456 121.223 -0.086 0.000 1.989 42 L HA -0.177 4.161 4.340 -0.003 0.000 0.211 42 L C 2.572 179.348 176.870 -0.156 0.000 1.071 42 L CA 1.468 56.169 54.840 -0.233 0.000 0.749 42 L CB -0.495 41.395 42.059 -0.282 0.000 0.890 42 L HN 0.189 nan 8.230 nan 0.000 0.431 43 L N -0.538 120.633 121.223 -0.086 0.000 2.201 43 L HA -0.134 4.204 4.340 -0.003 0.000 0.212 43 L C 2.464 179.320 176.870 -0.023 0.000 1.105 43 L CA 1.459 56.271 54.840 -0.048 0.000 0.775 43 L CB -0.473 41.568 42.059 -0.031 0.000 0.913 43 L HN 0.431 nan 8.230 nan 0.000 0.440 44 S N -1.303 114.386 115.700 -0.018 0.000 2.556 44 S HA 0.187 4.655 4.470 -0.003 0.000 0.216 44 S C 1.393 175.999 174.600 0.010 0.000 0.970 44 S CA 0.330 58.529 58.200 -0.002 0.000 0.912 44 S CB 0.615 63.815 63.200 0.000 0.000 0.790 44 S HN 0.510 nan 8.310 nan 0.000 0.504 45 G N 0.584 109.390 108.800 0.011 0.000 2.143 45 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.249 45 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.249 45 G C 0.266 175.197 174.900 0.050 0.000 0.981 45 G CA -0.045 45.081 45.100 0.044 0.000 0.665 45 G HN 1.232 nan 8.290 nan 0.000 0.528 46 A N -0.283 122.555 122.820 0.031 0.000 2.287 46 A HA 0.877 5.195 4.320 -0.003 0.000 0.273 46 A C 1.355 178.976 177.584 0.061 0.000 1.091 46 A CA 0.896 52.956 52.037 0.038 0.000 0.817 46 A CB 0.537 19.552 19.000 0.024 0.000 1.069 46 A HN 1.576 nan 8.150 nan 0.000 0.492 47 G N -0.707 108.141 108.800 0.079 0.000 2.679 47 G HA2 0.458 4.416 3.960 -0.003 0.000 0.202 47 G HA3 0.458 4.416 3.960 -0.003 0.000 0.202 47 G C -0.134 174.850 174.900 0.140 0.000 1.566 47 G CA -0.724 44.464 45.100 0.147 0.000 1.074 47 G HN 0.667 nan 8.290 nan 0.000 0.564 48 L N 0.733 122.083 121.223 0.212 0.000 2.312 48 L HA 0.189 4.527 4.340 -0.003 0.000 0.281 48 L C 1.993 178.992 176.870 0.215 0.000 1.070 48 L CA 0.102 55.076 54.840 0.223 0.000 0.805 48 L CB 1.764 43.991 42.059 0.281 0.000 1.174 48 L HN 0.895 nan 8.230 nan 0.000 0.434 49 S N 2.414 118.208 115.700 0.155 0.000 2.206 49 S HA -0.398 4.070 4.470 -0.003 0.000 0.454 49 S C 0.315 175.017 174.600 0.169 0.000 1.033 49 S CA 1.595 59.865 58.200 0.117 0.000 2.646 49 S CB -0.838 62.402 63.200 0.066 0.000 1.946 49 S HN 0.937 nan 8.310 nan 0.000 0.522 50 D N -0.157 120.344 120.400 0.169 0.000 6.041 50 D HA 0.137 4.775 4.640 -0.003 0.000 0.239 50 D C -0.651 175.682 176.300 0.055 0.000 1.667 50 D CA 1.281 55.360 54.000 0.132 0.000 1.478 50 D CB -1.119 39.713 40.800 0.055 0.000 0.683 50 D HN 1.810 nan 8.370 nan 0.000 0.375 51 V N 1.284 121.227 119.914 0.049 0.000 3.283 51 V HA -0.159 3.960 4.120 -0.003 0.000 0.461 51 V C -0.138 175.818 176.094 -0.230 0.000 0.682 51 V CA 0.175 62.429 62.300 -0.077 0.000 1.989 51 V CB -0.933 30.830 31.823 -0.099 0.000 2.451 51 V HN 0.715 nan 8.190 nan 0.000 0.496 52 N N 3.630 122.126 118.700 -0.340 0.000 2.525 52 N HA 0.844 5.583 4.740 -0.003 0.000 0.270 52 N C -0.845 174.416 175.510 -0.415 0.000 1.321 52 N CA -0.783 51.842 53.050 -0.709 0.000 0.797 52 N CB 2.441 40.032 38.487 -1.493 0.000 1.529 52 N HN 0.824 nan 8.380 nan 0.000 0.491 53 M N 1.486 120.909 119.600 -0.294 0.000 2.386 53 M HA 0.535 5.013 4.480 -0.003 0.000 0.293 53 M C -1.622 174.849 176.300 0.286 0.000 1.120 53 M CA -0.574 54.735 55.300 0.015 0.000 0.909 53 M CB 1.922 34.526 32.600 0.008 0.000 1.661 53 M HN 0.450 nan 8.290 nan 0.000 0.452 54 I N 5.261 125.993 120.570 0.269 0.000 2.378 54 I HA 0.428 4.596 4.170 -0.003 0.000 0.291 54 I C -1.219 175.071 176.117 0.289 0.000 0.992 54 I CA -0.710 60.753 61.300 0.272 0.000 1.154 54 I CB 1.202 39.329 38.000 0.213 0.000 1.315 54 I HN 0.646 nan 8.210 nan 0.000 0.448 55 Y N 3.687 124.045 120.300 0.097 0.000 2.609 55 Y HA 0.922 5.470 4.550 -0.003 0.000 0.342 55 Y C 0.204 176.152 175.900 0.080 0.000 1.058 55 Y CA -1.009 57.127 58.100 0.060 0.000 1.055 55 Y CB 1.037 39.502 38.460 0.009 0.000 1.292 55 Y HN 0.517 nan 8.280 nan 0.000 0.476 56 G N 0.123 108.992 108.800 0.115 0.000 2.773 56 G HA2 0.494 4.452 3.960 -0.003 0.000 0.186 56 G HA3 0.494 4.452 3.960 -0.003 0.000 0.186 56 G C -1.177 173.782 174.900 0.097 0.000 1.411 56 G CA -0.983 44.155 45.100 0.063 0.000 1.054 56 G HN 0.589 nan 8.290 nan 0.000 0.579 57 S N -0.997 114.776 115.700 0.122 0.000 2.500 57 S HA 0.446 4.914 4.470 -0.003 0.000 0.301 57 S C -0.039 174.622 174.600 0.102 0.000 1.092 57 S CA -0.427 57.876 58.200 0.172 0.000 1.030 57 S CB 1.233 64.531 63.200 0.163 0.000 1.031 57 S HN 0.407 nan 8.310 nan 0.000 0.483 58 I N 3.271 123.896 120.570 0.092 0.000 2.919 58 I HA 0.047 4.216 4.170 -0.003 0.000 0.299 58 I C 1.477 177.628 176.117 0.056 0.000 1.221 58 I CA 1.650 62.988 61.300 0.064 0.000 1.424 58 I CB 0.142 38.175 38.000 0.055 0.000 1.358 58 I HN 1.038 nan 8.210 nan 0.000 0.551 59 G N 5.294 114.122 108.800 0.046 0.000 2.189 59 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.267 59 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.267 59 G C 0.410 175.335 174.900 0.042 0.000 0.975 59 G CA -0.198 44.926 45.100 0.039 0.000 0.644 59 G HN 0.560 nan 8.290 nan 0.000 0.537 60 R N -0.049 120.480 120.500 0.047 0.000 2.460 60 R HA 0.644 4.983 4.340 -0.003 0.000 0.303 60 R C 0.060 176.384 176.300 0.041 0.000 0.968 60 R CA -0.054 56.071 56.100 0.042 0.000 0.889 60 R CB 2.271 32.592 30.300 0.036 0.000 1.123 60 R HN 0.634 nan 8.270 nan 0.000 0.455 61 V N -2.240 117.697 119.914 0.039 0.000 3.040 61 V HA 0.796 4.914 4.120 -0.003 0.000 0.312 61 V C 0.704 176.823 176.094 0.042 0.000 1.115 61 V CA -0.388 61.938 62.300 0.043 0.000 0.998 61 V CB 1.689 33.535 31.823 0.038 0.000 1.042 61 V HN 0.929 nan 8.190 nan 0.000 0.433 62 G N 2.028 110.860 108.800 0.053 0.000 2.198 62 G HA2 -0.200 3.759 3.960 -0.003 0.000 0.257 62 G HA3 -0.200 3.759 3.960 -0.003 0.000 0.257 62 G C 0.115 175.085 174.900 0.116 0.000 1.042 62 G CA 0.613 45.753 45.100 0.066 0.000 0.791 62 G HN 2.005 nan 8.290 nan 0.000 0.502 63 I N -3.947 116.671 120.570 0.080 0.000 3.877 63 I HA 0.602 4.770 4.170 -0.003 0.000 0.332 63 I C 1.449 177.571 176.117 0.009 0.000 1.525 63 I CA 0.159 61.462 61.300 0.004 0.000 1.146 63 I CB 0.349 38.241 38.000 -0.181 0.000 1.137 63 I HN 0.995 nan 8.210 nan 0.000 0.424 64 G N 1.776 110.659 108.800 0.140 0.000 2.179 64 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 64 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 64 G C 0.877 175.827 174.900 0.084 0.000 0.990 64 G CA 0.329 45.513 45.100 0.141 0.000 0.646 64 G HN 0.444 nan 8.290 nan 0.000 0.517 65 K N -0.068 120.374 120.400 0.070 0.000 2.015 65 K HA -0.146 4.173 4.320 -0.003 0.000 0.216 65 K C 2.582 179.254 176.600 0.120 0.000 1.052 65 K CA 2.197 58.537 56.287 0.089 0.000 0.937 65 K CB -0.532 32.026 32.500 0.097 0.000 0.719 65 K HN 0.369 nan 8.250 nan 0.000 0.446 66 T N 0.730 115.359 114.554 0.126 0.000 2.674 66 T HA -0.142 4.206 4.350 -0.003 0.000 0.265 66 T C 2.027 176.786 174.700 0.099 0.000 1.039 66 T CA 1.967 64.155 62.100 0.146 0.000 1.150 66 T CB -0.504 68.451 68.868 0.144 0.000 0.864 66 T HN 0.312 nan 8.240 nan 0.000 0.427 67 T N 2.349 116.944 114.554 0.068 0.000 2.665 67 T HA -0.098 4.250 4.350 -0.003 0.000 0.268 67 T C 1.907 176.664 174.700 0.094 0.000 1.035 67 T CA 1.096 63.222 62.100 0.044 0.000 1.151 67 T CB -0.565 68.309 68.868 0.012 0.000 0.862 67 T HN 0.085 nan 8.240 nan 0.000 0.438 68 L N 1.048 122.331 121.223 0.101 0.000 2.046 68 L HA 0.015 4.353 4.340 -0.003 0.000 0.208 68 L C 2.640 179.612 176.870 0.169 0.000 1.077 68 L CA 1.861 56.781 54.840 0.133 0.000 0.747 68 L CB -0.924 41.197 42.059 0.102 0.000 0.896 68 L HN 0.249 nan 8.230 nan 0.000 0.432 69 A N -0.868 122.048 122.820 0.158 0.000 1.877 69 A HA -0.226 4.092 4.320 -0.003 0.000 0.216 69 A C 2.344 180.008 177.584 0.133 0.000 1.186 69 A CA 1.908 54.045 52.037 0.168 0.000 0.620 69 A CB -0.477 18.636 19.000 0.188 0.000 0.822 69 A HN 0.457 nan 8.150 nan 0.000 0.443 70 K N -1.851 118.617 120.400 0.114 0.000 2.057 70 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 70 K C 1.778 178.407 176.600 0.048 0.000 1.050 70 K CA 1.476 57.790 56.287 0.045 0.000 0.935 70 K CB -0.286 32.190 32.500 -0.040 0.000 0.715 70 K HN 0.487 nan 8.250 nan 0.000 0.439 71 F N 1.832 121.755 119.950 -0.045 0.000 2.259 71 F HA -0.135 4.391 4.527 -0.003 0.000 0.298 71 F C 2.198 177.976 175.800 -0.037 0.000 1.088 71 F CA 1.195 59.164 58.000 -0.053 0.000 1.358 71 F CB -0.114 38.858 39.000 -0.047 0.000 1.040 71 F HN -0.076 nan 8.300 nan 0.000 0.505 72 T N -0.354 114.253 114.554 0.089 0.000 2.737 72 T HA -0.140 4.208 4.350 -0.003 0.000 0.265 72 T C 2.208 176.833 174.700 -0.126 0.000 1.038 72 T CA 1.632 63.745 62.100 0.021 0.000 1.144 72 T CB -0.584 68.358 68.868 0.123 0.000 0.866 72 T HN 0.052 nan 8.240 nan 0.000 0.434 73 V N 1.518 121.355 119.914 -0.128 0.000 2.343 73 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 73 V C 2.460 178.424 176.094 -0.217 0.000 1.051 73 V CA 1.761 63.944 62.300 -0.196 0.000 1.036 73 V CB -0.549 31.197 31.823 -0.128 0.000 0.654 73 V HN 0.415 nan 8.190 nan 0.000 0.451 74 K N -0.026 120.226 120.400 -0.246 0.000 2.009 74 K HA -0.193 4.125 4.320 -0.003 0.000 0.210 74 K C 2.451 178.855 176.600 -0.326 0.000 1.049 74 K CA 1.511 57.621 56.287 -0.295 0.000 0.929 74 K CB -0.180 32.089 32.500 -0.386 0.000 0.714 74 K HN 0.204 nan 8.250 nan 0.000 0.440 75 R N 0.284 120.527 120.500 -0.428 0.000 2.105 75 R HA -0.107 4.231 4.340 -0.003 0.000 0.239 75 R C 2.267 178.449 176.300 -0.196 0.000 1.135 75 R CA 1.367 57.268 56.100 -0.332 0.000 0.967 75 R CB -0.594 29.508 30.300 -0.331 0.000 0.861 75 R HN 0.162 nan 8.270 nan 0.000 0.442 76 V N 0.251 120.055 119.914 -0.183 0.000 2.261 76 V HA -0.233 3.885 4.120 -0.003 0.000 0.246 76 V C 2.506 178.517 176.094 -0.138 0.000 1.047 76 V CA 2.019 64.233 62.300 -0.144 0.000 1.015 76 V CB -0.657 31.042 31.823 -0.207 0.000 0.642 76 V HN 0.338 nan 8.190 nan 0.000 0.446 77 S N -0.731 114.873 115.700 -0.159 0.000 2.359 77 S HA -0.295 4.173 4.470 -0.003 0.000 0.223 77 S C 2.032 176.561 174.600 -0.117 0.000 1.039 77 S CA 2.283 60.403 58.200 -0.133 0.000 1.042 77 S CB -0.269 62.845 63.200 -0.143 0.000 0.915 77 S HN 0.701 nan 8.310 nan 0.000 0.439 78 E N 0.140 120.258 120.200 -0.137 0.000 2.051 78 E HA -0.085 4.264 4.350 -0.003 0.000 0.192 78 E C 2.396 178.942 176.600 -0.090 0.000 0.991 78 E CA 1.008 57.337 56.400 -0.118 0.000 0.799 78 E CB -0.299 29.313 29.700 -0.146 0.000 0.748 78 E HN 0.594 nan 8.360 nan 0.000 0.449 79 A N 1.418 124.184 122.820 -0.090 0.000 1.855 79 A HA -0.121 4.198 4.320 -0.003 0.000 0.215 79 A C 2.410 179.961 177.584 -0.054 0.000 1.191 79 A CA 1.744 53.743 52.037 -0.064 0.000 0.613 79 A CB -0.838 18.128 19.000 -0.056 0.000 0.829 79 A HN 0.314 nan 8.150 nan 0.000 0.442 80 A N 0.067 122.850 122.820 -0.063 0.000 1.903 80 A HA -0.008 4.310 4.320 -0.003 0.000 0.219 80 A C 2.532 180.091 177.584 -0.042 0.000 1.191 80 A CA 2.712 54.715 52.037 -0.057 0.000 0.638 80 A CB -1.248 17.707 19.000 -0.076 0.000 0.823 80 A HN 1.276 nan 8.150 nan 0.000 0.451 81 A N -0.064 122.728 122.820 -0.047 0.000 1.958 81 A HA -0.222 4.096 4.320 -0.003 0.000 0.221 81 A C 1.969 179.536 177.584 -0.028 0.000 1.178 81 A CA 1.929 53.943 52.037 -0.038 0.000 0.642 81 A CB -0.436 18.534 19.000 -0.051 0.000 0.816 81 A HN 0.557 nan 8.150 nan 0.000 0.453 82 K N -0.207 120.174 120.400 -0.031 0.000 2.486 82 K HA -0.008 4.311 4.320 -0.003 0.000 0.194 82 K C 0.238 176.828 176.600 -0.016 0.000 1.033 82 K CA 0.636 56.909 56.287 -0.023 0.000 1.004 82 K CB 0.135 32.620 32.500 -0.026 0.000 0.798 82 K HN 0.549 nan 8.250 nan 0.000 0.495 83 E N 0.163 120.353 120.200 -0.017 0.000 2.548 83 E HA 0.113 4.461 4.350 -0.003 0.000 0.206 83 E C 0.465 177.064 176.600 -0.001 0.000 1.005 83 E CA -0.035 56.359 56.400 -0.010 0.000 0.951 83 E CB 0.809 30.500 29.700 -0.015 0.000 1.035 83 E HN 0.383 nan 8.360 nan 0.000 0.470 84 G N 1.660 110.461 108.800 0.002 0.000 2.165 84 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.226 84 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.226 84 G C -0.084 174.836 174.900 0.033 0.000 1.035 84 G CA -0.147 44.962 45.100 0.015 0.000 0.744 84 G HN 0.151 nan 8.290 nan 0.000 0.501 85 L N 0.130 121.368 121.223 0.025 0.000 2.386 85 L HA 0.593 4.931 4.340 -0.003 0.000 0.271 85 L C -0.006 176.889 176.870 0.041 0.000 0.993 85 L CA -0.597 54.277 54.840 0.057 0.000 0.819 85 L CB 2.160 44.229 42.059 0.016 0.000 1.294 85 L HN 0.096 nan 8.230 nan 0.000 0.414 86 T N 2.381 116.987 114.554 0.087 0.000 2.753 86 T HA 0.341 4.689 4.350 -0.003 0.000 0.297 86 T C -0.316 174.411 174.700 0.044 0.000 0.981 86 T CA -0.230 61.863 62.100 -0.010 0.000 0.956 86 T CB 1.558 70.343 68.868 -0.139 0.000 0.936 86 T HN 0.373 nan 8.240 nan 0.000 0.463 87 V N 5.253 125.159 119.914 -0.013 0.000 2.378 87 V HA 0.565 4.683 4.120 -0.003 0.000 0.288 87 V C -0.288 175.760 176.094 -0.077 0.000 1.016 87 V CA -0.806 61.498 62.300 0.008 0.000 0.840 87 V CB 1.010 32.830 31.823 -0.004 0.000 0.994 87 V HN 0.719 nan 8.190 nan 0.000 0.431 88 K N 4.794 125.144 120.400 -0.084 0.000 2.126 88 K HA 0.527 4.845 4.320 -0.003 0.000 0.257 88 K C -0.567 175.970 176.600 -0.105 0.000 1.007 88 K CA -0.356 55.855 56.287 -0.127 0.000 0.928 88 K CB 0.850 33.251 32.500 -0.166 0.000 1.013 88 K HN 0.806 nan 8.250 nan 0.000 0.473 89 Q N 0.646 120.383 119.800 -0.105 0.000 2.337 89 Q HA 0.622 4.960 4.340 -0.003 0.000 0.270 89 Q C -1.436 174.532 176.000 -0.053 0.000 1.043 89 Q CA -1.021 54.734 55.803 -0.080 0.000 0.794 89 Q CB 2.224 30.915 28.738 -0.078 0.000 1.281 89 Q HN 0.564 nan 8.270 nan 0.000 0.446 90 A N 2.285 125.088 122.820 -0.028 0.000 2.371 90 A HA 0.652 4.970 4.320 -0.003 0.000 0.311 90 A C -2.046 175.593 177.584 0.091 0.000 1.068 90 A CA -0.567 51.478 52.037 0.013 0.000 0.744 90 A CB 1.144 20.131 19.000 -0.021 0.000 1.239 90 A HN 0.713 nan 8.150 nan 0.000 0.435 91 Y N 2.037 122.327 120.300 -0.016 0.000 2.341 91 Y HA 0.621 5.169 4.550 -0.003 0.000 0.338 91 Y C -1.164 174.748 175.900 0.021 0.000 0.965 91 Y CA -0.675 57.428 58.100 0.006 0.000 1.108 91 Y CB 1.817 40.278 38.460 0.003 0.000 1.180 91 Y HN 0.497 nan 8.280 nan 0.000 0.458 92 V N 6.487 126.049 119.914 -0.586 0.000 2.577 92 V HA 0.295 4.413 4.120 -0.003 0.000 0.303 92 V C -0.954 174.801 176.094 -0.565 0.000 1.042 92 V CA -1.108 60.955 62.300 -0.395 0.000 0.872 92 V CB 1.809 33.535 31.823 -0.161 0.000 0.998 92 V HN 0.803 nan 8.190 nan 0.000 0.423 93 N N 3.327 121.814 118.700 -0.354 0.000 2.485 93 N HA 0.332 5.070 4.740 -0.003 0.000 0.243 93 N C 0.992 176.429 175.510 -0.122 0.000 0.987 93 N CA 0.236 53.158 53.050 -0.214 0.000 0.940 93 N CB 2.029 40.513 38.487 -0.006 0.000 1.122 93 N HN 0.798 nan 8.380 nan 0.000 0.509 94 A N 3.955 126.658 122.820 -0.194 0.000 2.042 94 A HA -0.183 4.135 4.320 -0.003 0.000 0.222 94 A C 1.359 178.834 177.584 -0.182 0.000 1.167 94 A CA 1.231 53.133 52.037 -0.226 0.000 0.649 94 A CB -0.539 18.251 19.000 -0.349 0.000 0.809 94 A HN 0.640 nan 8.150 nan 0.000 0.457 95 F N 0.550 120.480 119.950 -0.033 0.000 2.128 95 F HA -0.065 4.461 4.527 -0.003 0.000 0.295 95 F C 2.003 177.798 175.800 -0.008 0.000 1.100 95 F CA 1.394 59.381 58.000 -0.021 0.000 1.260 95 F CB -0.791 38.203 39.000 -0.011 0.000 1.009 95 F HN 0.532 nan 8.300 nan 0.000 0.476 96 N N 0.199 119.013 118.700 0.191 0.000 2.421 96 N HA 0.246 4.984 4.740 -0.003 0.000 0.201 96 N C -0.127 175.423 175.510 0.068 0.000 1.198 96 N CA 0.749 53.868 53.050 0.116 0.000 0.838 96 N CB 0.100 38.652 38.487 0.108 0.000 1.011 96 N HN 0.073 nan 8.380 nan 0.000 0.463 97 A N -0.215 122.632 122.820 0.046 0.000 3.367 97 A HA 0.328 4.646 4.320 -0.003 0.000 0.208 97 A C -2.336 175.245 177.584 -0.005 0.000 1.043 97 A CA -0.588 51.458 52.037 0.015 0.000 1.079 97 A CB 0.349 19.342 19.000 -0.011 0.000 1.314 97 A HN 0.176 nan 8.150 nan 0.000 0.668 98 P HA 0.013 nan 4.420 nan 0.000 0.245 98 P C -0.087 177.199 177.300 -0.022 0.000 1.212 98 P CA 0.736 63.823 63.100 -0.022 0.000 0.774 98 P CB -0.103 31.604 31.700 0.011 0.000 0.999 99 N N 0.143 118.848 118.700 0.008 0.000 2.295 99 N HA 0.066 4.804 4.740 -0.003 0.000 0.293 99 N C 0.741 176.277 175.510 0.043 0.000 1.040 99 N CA -0.555 52.509 53.050 0.023 0.000 0.840 99 N CB 1.489 40.006 38.487 0.050 0.000 1.468 99 N HN -0.342 nan 8.380 nan 0.000 0.478 100 L N 3.716 124.958 121.223 0.032 0.000 2.095 100 L HA -0.267 4.071 4.340 -0.003 0.000 0.229 100 L C 1.879 178.798 176.870 0.082 0.000 1.097 100 L CA 2.117 56.983 54.840 0.043 0.000 0.813 100 L CB -1.496 40.589 42.059 0.043 0.000 0.907 100 L HN 0.817 nan 8.230 nan 0.000 0.445 101 Y N -0.282 120.019 120.300 0.003 0.000 2.274 101 Y HA -0.236 4.312 4.550 -0.003 0.000 0.290 101 Y C 2.377 178.288 175.900 0.018 0.000 1.145 101 Y CA 2.260 60.367 58.100 0.013 0.000 1.203 101 Y CB -0.448 38.018 38.460 0.010 0.000 0.984 101 Y HN 0.312 nan 8.280 nan 0.000 0.533 102 T N 0.280 114.846 114.554 0.020 0.000 2.896 102 T HA -0.098 4.251 4.350 -0.003 0.000 0.263 102 T C 1.953 176.610 174.700 -0.072 0.000 1.050 102 T CA 1.588 63.657 62.100 -0.051 0.000 1.140 102 T CB -0.331 68.558 68.868 0.034 0.000 0.877 102 T HN 0.300 nan 8.240 nan 0.000 0.457 103 I N 0.692 121.241 120.570 -0.035 0.000 2.202 103 I HA -0.096 4.072 4.170 -0.003 0.000 0.242 103 I C 2.260 178.362 176.117 -0.025 0.000 1.091 103 I CA 1.157 62.445 61.300 -0.020 0.000 1.368 103 I CB -0.272 37.727 38.000 -0.001 0.000 1.058 103 I HN 0.158 nan 8.210 nan 0.000 0.410 104 L N 0.000 121.196 121.223 -0.045 0.000 2.056 104 L HA -0.193 4.145 4.340 -0.003 0.000 0.207 104 L C 2.682 179.490 176.870 -0.103 0.000 1.078 104 L CA 1.615 56.429 54.840 -0.043 0.000 0.749 104 L CB -0.463 41.578 42.059 -0.030 0.000 0.901 104 L HN 0.329 nan 8.230 nan 0.000 0.433 105 S N -0.602 114.963 115.700 -0.224 0.000 2.428 105 S HA -0.131 4.337 4.470 -0.003 0.000 0.230 105 S C 1.852 176.391 174.600 -0.102 0.000 1.014 105 S CA 0.469 58.542 58.200 -0.213 0.000 0.957 105 S CB -0.388 62.597 63.200 -0.360 0.000 0.784 105 S HN 0.201 nan 8.310 nan 0.000 0.499 106 L N 1.818 122.995 121.223 -0.076 0.000 2.109 106 L HA 0.276 4.614 4.340 -0.003 0.000 0.207 106 L C 2.019 178.877 176.870 -0.021 0.000 1.086 106 L CA 1.027 55.847 54.840 -0.034 0.000 0.760 106 L CB -1.061 40.985 42.059 -0.021 0.000 0.910 106 L HN 0.301 nan 8.230 nan 0.000 0.437 107 I N -0.977 119.584 120.570 -0.016 0.000 2.142 107 I HA -0.291 3.877 4.170 -0.003 0.000 0.240 107 I C 2.537 178.643 176.117 -0.018 0.000 1.078 107 I CA 1.704 63.001 61.300 -0.005 0.000 1.343 107 I CB -0.433 37.584 38.000 0.028 0.000 1.046 107 I HN 0.264 nan 8.210 nan 0.000 0.405 108 V N 0.263 120.173 119.914 -0.007 0.000 2.343 108 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 108 V C 2.640 178.724 176.094 -0.017 0.000 1.051 108 V CA 1.981 64.286 62.300 0.008 0.000 1.036 108 V CB -0.894 30.959 31.823 0.051 0.000 0.654 108 V HN 0.461 nan 8.190 nan 0.000 0.451 109 R N 0.140 120.628 120.500 -0.019 0.000 2.119 109 R HA -0.287 4.052 4.340 -0.003 0.000 0.246 109 R C 2.357 178.636 176.300 -0.035 0.000 1.146 109 R CA 2.700 58.790 56.100 -0.017 0.000 0.962 109 R CB -0.510 29.782 30.300 -0.013 0.000 0.863 109 R HN 0.727 nan 8.270 nan 0.000 0.442 110 Q N -0.567 119.206 119.800 -0.045 0.000 2.369 110 Q HA -0.063 4.275 4.340 -0.003 0.000 0.206 110 Q C 1.833 177.757 176.000 -0.127 0.000 0.963 110 Q CA 1.741 57.507 55.803 -0.062 0.000 0.894 110 Q CB 0.311 29.027 28.738 -0.037 0.000 0.965 110 Q HN 0.613 nan 8.270 nan 0.000 0.475 111 T N -3.814 110.625 114.554 -0.191 0.000 3.014 111 T HA 0.115 4.463 4.350 -0.003 0.000 0.263 111 T C 1.506 175.968 174.700 -0.397 0.000 1.078 111 T CA 0.511 62.360 62.100 -0.418 0.000 1.135 111 T CB 0.027 68.486 68.868 -0.682 0.000 0.895 111 T HN 0.368 nan 8.240 nan 0.000 0.480 112 G N 0.865 109.558 108.800 -0.178 0.000 2.198 112 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.260 112 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.260 112 G C -0.072 174.856 174.900 0.046 0.000 1.025 112 G CA 0.040 45.104 45.100 -0.060 0.000 0.769 112 G HN 0.712 nan 8.290 nan 0.000 0.507 113 Y N 0.229 120.542 120.300 0.022 0.000 2.309 113 Y HA 0.355 4.904 4.550 -0.003 0.000 0.327 113 Y C -1.120 174.787 175.900 0.013 0.000 1.172 113 Y CA -2.038 56.075 58.100 0.021 0.000 1.280 113 Y CB 1.218 39.691 38.460 0.021 0.000 1.234 113 Y HN 0.036 nan 8.280 nan 0.000 0.512 114 P HA 0.117 nan 4.420 nan 0.000 0.235 114 P C -0.856 176.482 177.300 0.063 0.000 1.765 114 P CA 0.699 63.851 63.100 0.087 0.000 1.034 114 P CB -0.686 31.046 31.700 0.052 0.000 1.984 115 I N 0.902 121.519 120.570 0.077 0.000 2.448 115 I HA 0.220 4.388 4.170 -0.003 0.000 0.281 115 I C 0.561 176.708 176.117 0.050 0.000 1.027 115 I CA -0.873 60.462 61.300 0.057 0.000 1.111 115 I CB 1.979 40.019 38.000 0.067 0.000 1.236 115 I HN 0.068 nan 8.210 nan 0.000 0.452 116 Q N 5.241 125.067 119.800 0.044 0.000 2.271 116 Q HA 0.143 4.481 4.340 -0.003 0.000 0.273 116 Q C -0.004 176.029 176.000 0.055 0.000 1.051 116 Q CA 0.129 55.959 55.803 0.046 0.000 0.901 116 Q CB 1.601 30.365 28.738 0.043 0.000 1.174 116 Q HN 0.656 nan 8.270 nan 0.000 0.385 117 V N 4.245 124.193 119.914 0.056 0.000 3.608 117 V HA 0.007 4.125 4.120 -0.003 0.000 0.269 117 V C 0.701 176.905 176.094 0.183 0.000 1.245 117 V CA 0.064 62.403 62.300 0.065 0.000 1.138 117 V CB -0.206 31.587 31.823 -0.049 0.000 0.841 117 V HN 0.733 nan 8.190 nan 0.000 0.451 118 R N 1.734 122.330 120.500 0.160 0.000 4.776 118 R HA -0.137 4.201 4.340 -0.003 0.000 0.170 118 R C 1.534 177.933 176.300 0.164 0.000 0.329 118 R CA 0.882 57.084 56.100 0.170 0.000 0.928 118 R CB -1.602 28.755 30.300 0.095 0.000 0.921 118 R HN 0.574 nan 8.270 nan 0.000 0.273 119 G N 1.101 110.032 108.800 0.219 0.000 2.380 119 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.298 119 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.298 119 G C 0.460 175.390 174.900 0.050 0.000 0.989 119 G CA 0.653 45.741 45.100 -0.021 0.000 0.836 119 G HN 0.854 nan 8.290 nan 0.000 0.511 120 A N 0.555 123.459 122.820 0.141 0.000 2.440 120 A HA 0.648 4.967 4.320 -0.003 0.000 0.251 120 A C -0.777 176.888 177.584 0.135 0.000 1.089 120 A CA -0.809 51.291 52.037 0.105 0.000 0.779 120 A CB 0.485 19.543 19.000 0.097 0.000 1.022 120 A HN 0.294 nan 8.150 nan 0.000 0.492 121 P HA 0.105 nan 4.420 nan 0.000 0.269 121 P C 1.119 178.493 177.300 0.123 0.000 1.217 121 P CA 0.609 63.763 63.100 0.090 0.000 0.783 121 P CB 0.512 32.242 31.700 0.049 0.000 0.898 122 A N 2.036 124.936 122.820 0.133 0.000 1.916 122 A HA -0.273 4.045 4.320 -0.003 0.000 0.224 122 A C 2.020 179.653 177.584 0.082 0.000 1.366 122 A CA 2.460 54.563 52.037 0.111 0.000 0.692 122 A CB -1.737 17.314 19.000 0.086 0.000 0.841 122 A HN 0.528 nan 8.150 nan 0.000 0.480 123 L N -0.385 120.878 121.223 0.065 0.000 2.201 123 L HA -0.097 4.241 4.340 -0.003 0.000 0.212 123 L C 1.642 178.545 176.870 0.054 0.000 1.105 123 L CA 2.132 57.005 54.840 0.055 0.000 0.775 123 L CB -0.656 41.428 42.059 0.042 0.000 0.913 123 L HN 0.403 nan 8.230 nan 0.000 0.440 124 D N -0.686 119.748 120.400 0.056 0.000 2.183 124 D HA -0.099 4.539 4.640 -0.003 0.000 0.203 124 D C 2.210 178.543 176.300 0.055 0.000 0.969 124 D CA 1.304 55.335 54.000 0.051 0.000 0.842 124 D CB 0.163 40.992 40.800 0.049 0.000 0.957 124 D HN 0.403 nan 8.370 nan 0.000 0.484 125 I N 0.385 120.994 120.570 0.066 0.000 2.617 125 I HA -0.171 3.997 4.170 -0.003 0.000 0.256 125 I C 2.094 178.251 176.117 0.067 0.000 1.167 125 I CA 0.171 61.508 61.300 0.061 0.000 1.469 125 I CB 0.050 38.081 38.000 0.052 0.000 1.098 125 I HN -0.039 nan 8.210 nan 0.000 0.436 126 L N 0.941 122.207 121.223 0.073 0.000 2.027 126 L HA -0.154 4.185 4.340 -0.003 0.000 0.206 126 L C 2.465 179.380 176.870 0.075 0.000 1.074 126 L CA 1.832 56.724 54.840 0.086 0.000 0.745 126 L CB -1.055 41.058 42.059 0.090 0.000 0.898 126 L HN 0.097 nan 8.230 nan 0.000 0.433 127 K N -0.570 119.865 120.400 0.058 0.000 2.020 127 K HA -0.168 4.150 4.320 -0.003 0.000 0.212 127 K C 2.094 178.715 176.600 0.034 0.000 1.050 127 K CA 1.775 58.088 56.287 0.042 0.000 0.929 127 K CB -0.461 32.057 32.500 0.031 0.000 0.714 127 K HN 0.344 nan 8.250 nan 0.000 0.443 128 A N 0.476 123.316 122.820 0.034 0.000 1.908 128 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 128 A C 2.079 179.671 177.584 0.014 0.000 1.181 128 A CA 1.512 53.560 52.037 0.018 0.000 0.627 128 A CB -0.667 18.348 19.000 0.025 0.000 0.818 128 A HN 0.279 nan 8.150 nan 0.000 0.445 129 L N -0.215 121.042 121.223 0.057 0.000 1.994 129 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 129 L C 2.455 179.371 176.870 0.076 0.000 1.071 129 L CA 1.941 56.840 54.840 0.099 0.000 0.745 129 L CB -0.742 41.392 42.059 0.126 0.000 0.892 129 L HN 0.152 nan 8.230 nan 0.000 0.431 130 V N 0.083 120.042 119.914 0.075 0.000 2.282 130 V HA -0.364 3.754 4.120 -0.003 0.000 0.249 130 V C 2.310 178.427 176.094 0.039 0.000 1.057 130 V CA 2.173 64.514 62.300 0.069 0.000 1.032 130 V CB -0.725 31.146 31.823 0.081 0.000 0.645 130 V HN 0.494 nan 8.190 nan 0.000 0.447 131 D N -0.238 120.174 120.400 0.020 0.000 2.104 131 D HA -0.149 4.489 4.640 -0.003 0.000 0.194 131 D C 2.154 178.426 176.300 -0.048 0.000 0.994 131 D CA 1.175 55.189 54.000 0.023 0.000 0.830 131 D CB -0.389 40.414 40.800 0.005 0.000 0.959 131 D HN 0.356 nan 8.370 nan 0.000 0.452 132 N N -0.003 118.583 118.700 -0.191 0.000 2.166 132 N HA -0.088 4.651 4.740 -0.003 0.000 0.186 132 N C 1.955 177.199 175.510 -0.443 0.000 1.019 132 N CA 0.521 53.288 53.050 -0.472 0.000 0.856 132 N CB -0.086 37.813 38.487 -0.979 0.000 0.993 132 N HN 0.237 nan 8.380 nan 0.000 0.426 133 L N -0.141 120.968 121.223 -0.190 0.000 2.056 133 L HA -0.178 4.160 4.340 -0.003 0.000 0.207 133 L C 2.465 179.253 176.870 -0.137 0.000 1.078 133 L CA 0.998 55.803 54.840 -0.058 0.000 0.749 133 L CB -0.624 41.470 42.059 0.059 0.000 0.901 133 L HN 0.182 nan 8.230 nan 0.000 0.433 134 Y N -0.028 120.159 120.300 -0.189 0.000 2.114 134 Y HA -0.252 4.297 4.550 -0.002 0.000 0.284 134 Y C 2.453 178.241 175.900 -0.186 0.000 1.143 134 Y CA 1.717 59.709 58.100 -0.181 0.000 1.135 134 Y CB -0.746 37.633 38.460 -0.134 0.000 0.980 134 Y HN -0.127 nan 8.280 nan 0.000 0.499 135 V N 1.140 120.716 119.914 -0.562 0.000 2.469 135 V HA -0.214 3.904 4.120 -0.003 0.000 0.251 135 V C 1.865 177.651 176.094 -0.513 0.000 1.064 135 V CA 2.526 64.424 62.300 -0.669 0.000 1.066 135 V CB -0.415 31.187 31.823 -0.369 0.000 0.667 135 V HN 0.558 nan 8.190 nan 0.000 0.461 136 E N -0.412 119.492 120.200 -0.494 0.000 2.400 136 E HA -0.003 4.346 4.350 -0.003 0.000 0.195 136 E C 0.964 177.289 176.600 -0.458 0.000 1.012 136 E CA 0.431 56.488 56.400 -0.573 0.000 0.875 136 E CB -0.262 28.829 29.700 -1.014 0.000 0.859 136 E HN 0.710 nan 8.360 nan 0.000 0.498 137 N N 1.259 119.754 118.700 -0.343 0.000 2.756 137 N HA -0.191 4.547 4.740 -0.003 0.000 0.248 137 N C -1.208 174.306 175.510 0.008 0.000 1.062 137 N CA 0.562 53.509 53.050 -0.172 0.000 0.696 137 N CB -1.881 36.560 38.487 -0.077 0.000 0.946 137 N HN 0.385 nan 8.380 nan 0.000 0.548 138 H N -0.639 118.350 119.070 -0.135 0.000 2.595 138 H HA 0.473 5.027 4.556 -0.003 0.000 0.346 138 H C -0.492 174.678 175.328 -0.264 0.000 1.181 138 H CA -0.751 55.270 56.048 -0.044 0.000 1.242 138 H CB 0.816 30.633 29.762 0.093 0.000 1.652 138 H HN 0.102 nan 8.280 nan 0.000 0.548 139 Y N 0.548 120.939 120.300 0.152 0.000 2.509 139 Y HA 0.339 4.887 4.550 -0.003 0.000 0.341 139 Y C -0.777 175.141 175.900 0.029 0.000 1.038 139 Y CA -1.003 57.144 58.100 0.078 0.000 1.089 139 Y CB 1.618 40.102 38.460 0.040 0.000 1.241 139 Y HN 0.279 nan 8.280 nan 0.000 0.468 140 L N 3.487 124.795 121.223 0.141 0.000 2.406 140 L HA 0.587 4.926 4.340 -0.003 0.000 0.272 140 L C -2.103 174.730 176.870 -0.062 0.000 0.980 140 L CA -0.787 54.060 54.840 0.012 0.000 0.831 140 L CB 1.347 43.400 42.059 -0.012 0.000 1.253 140 L HN 0.511 nan 8.230 nan 0.000 0.406 141 L N 6.220 127.381 121.223 -0.103 0.000 2.319 141 L HA 0.649 4.987 4.340 -0.003 0.000 0.281 141 L C -0.901 175.873 176.870 -0.161 0.000 1.005 141 L CA -0.332 54.417 54.840 -0.153 0.000 0.828 141 L CB 1.825 43.776 42.059 -0.178 0.000 1.227 141 L HN 0.392 nan 8.230 nan 0.000 0.415 142 V N 6.080 125.856 119.914 -0.230 0.000 2.417 142 V HA 0.477 4.595 4.120 -0.003 0.000 0.291 142 V C 0.191 176.293 176.094 0.012 0.000 1.024 142 V CA -0.614 61.606 62.300 -0.133 0.000 0.861 142 V CB 1.818 33.497 31.823 -0.240 0.000 0.985 142 V HN 0.492 nan 8.190 nan 0.000 0.436 143 I N 5.741 126.340 120.570 0.048 0.000 2.297 143 I HA 0.327 4.495 4.170 -0.003 0.000 0.291 143 I C -0.352 175.754 176.117 -0.017 0.000 1.033 143 I CA -0.162 61.181 61.300 0.072 0.000 1.253 143 I CB 0.892 39.004 38.000 0.187 0.000 1.396 143 I HN 0.345 nan 8.210 nan 0.000 0.476 144 L N 6.162 127.403 121.223 0.030 0.000 2.272 144 L HA 0.342 4.680 4.340 -0.003 0.000 0.284 144 L C -0.137 176.722 176.870 -0.018 0.000 1.045 144 L CA -0.347 54.491 54.840 -0.002 0.000 0.842 144 L CB 0.785 42.894 42.059 0.084 0.000 1.224 144 L HN 0.555 nan 8.230 nan 0.000 0.430 145 D N 2.945 123.258 120.400 -0.145 0.000 2.348 145 D HA 0.084 4.722 4.640 -0.003 0.000 0.249 145 D C 0.518 176.770 176.300 -0.081 0.000 1.110 145 D CA 0.027 53.984 54.000 -0.072 0.000 0.967 145 D CB 1.073 41.811 40.800 -0.103 0.000 1.139 145 D HN 0.352 nan 8.370 nan 0.000 0.466 146 E N 0.987 121.159 120.200 -0.047 0.000 2.440 146 E HA -0.281 4.067 4.350 -0.003 0.000 0.246 146 E C 0.890 177.354 176.600 -0.227 0.000 1.165 146 E CA 0.168 56.458 56.400 -0.184 0.000 0.726 146 E CB -1.964 27.444 29.700 -0.486 0.000 1.271 146 E HN 0.527 nan 8.360 nan 0.000 0.397 147 F N 1.931 121.770 119.950 -0.186 0.000 2.202 147 F HA -0.275 4.250 4.527 -0.003 0.000 0.301 147 F C 2.587 178.271 175.800 -0.193 0.000 1.082 147 F CA 2.309 60.201 58.000 -0.180 0.000 1.313 147 F CB 0.087 39.017 39.000 -0.117 0.000 1.024 147 F HN 0.192 nan 8.300 nan 0.000 0.495 148 Q N 0.805 120.477 119.800 -0.213 0.000 2.197 148 Q HA -0.229 4.109 4.340 -0.003 0.000 0.207 148 Q C 2.027 177.791 176.000 -0.393 0.000 0.984 148 Q CA 2.224 57.861 55.803 -0.277 0.000 0.869 148 Q CB -1.673 26.997 28.738 -0.113 0.000 0.906 148 Q HN 0.557 nan 8.270 nan 0.000 0.426 149 S N 0.111 115.551 115.700 -0.434 0.000 2.423 149 S HA -0.029 4.440 4.470 -0.003 0.000 0.231 149 S C 2.044 176.397 174.600 -0.412 0.000 1.014 149 S CA 0.923 58.872 58.200 -0.419 0.000 0.965 149 S CB -0.413 62.341 63.200 -0.744 0.000 0.785 149 S HN 0.397 nan 8.310 nan 0.000 0.495 150 M N 0.563 119.836 119.600 -0.545 0.000 2.476 150 M HA 0.155 4.633 4.480 -0.003 0.000 0.262 150 M C 1.721 177.731 176.300 -0.484 0.000 1.079 150 M CA 0.862 55.862 55.300 -0.501 0.000 1.104 150 M CB -0.461 31.779 32.600 -0.600 0.000 1.409 150 M HN 0.346 nan 8.290 nan 0.000 0.467 151 L N -1.486 119.403 121.223 -0.557 0.000 2.145 151 L HA 0.004 4.343 4.340 -0.003 0.000 0.201 151 L C 2.370 178.963 176.870 -0.462 0.000 1.075 151 L CA 0.460 55.010 54.840 -0.484 0.000 0.773 151 L CB -0.629 41.109 42.059 -0.534 0.000 0.936 151 L HN 0.121 nan 8.230 nan 0.000 0.451 152 S N -0.586 114.863 115.700 -0.418 0.000 2.672 152 S HA -0.093 4.375 4.470 -0.003 0.000 0.250 152 S C 0.604 175.094 174.600 -0.182 0.000 0.975 152 S CA 0.419 58.441 58.200 -0.297 0.000 0.971 152 S CB -0.371 62.717 63.200 -0.188 0.000 0.765 152 S HN 0.342 nan 8.310 nan 0.000 0.543 153 S N -0.258 115.330 115.700 -0.188 0.000 2.541 153 S HA 0.639 5.107 4.470 -0.003 0.000 0.271 153 S C -2.858 171.668 174.600 -0.123 0.000 1.133 153 S CA -1.148 56.973 58.200 -0.132 0.000 0.876 153 S CB 1.810 64.938 63.200 -0.120 0.000 1.105 153 S HN 0.052 nan 8.310 nan 0.000 0.470 154 P HA 0.255 nan 4.420 nan 0.000 0.268 154 P C 0.535 177.768 177.300 -0.111 0.000 1.329 154 P CA -0.177 62.867 63.100 -0.093 0.000 0.899 154 P CB 0.097 31.754 31.700 -0.072 0.000 1.378 155 R N -0.296 120.125 120.500 -0.132 0.000 2.127 155 R HA 0.146 4.484 4.340 -0.003 0.000 0.217 155 R C 0.776 177.021 176.300 -0.092 0.000 1.074 155 R CA 0.628 56.654 56.100 -0.124 0.000 0.991 155 R CB -1.655 28.555 30.300 -0.150 0.000 0.895 155 R HN 0.043 nan 8.270 nan 0.000 0.450 156 I N 2.251 122.762 120.570 -0.099 0.000 2.494 156 I HA 0.167 4.335 4.170 -0.003 0.000 0.289 156 I C 0.360 176.416 176.117 -0.101 0.000 1.106 156 I CA -0.271 60.969 61.300 -0.099 0.000 1.369 156 I CB 0.979 38.898 38.000 -0.134 0.000 1.410 156 I HN 0.333 nan 8.210 nan 0.000 0.523 157 A N 5.135 127.908 122.820 -0.080 0.000 2.257 157 A HA 0.682 5.001 4.320 -0.003 0.000 0.289 157 A C 1.395 178.925 177.584 -0.089 0.000 1.095 157 A CA 0.107 52.101 52.037 -0.072 0.000 0.836 157 A CB 0.544 19.515 19.000 -0.049 0.000 1.111 157 A HN 0.827 nan 8.150 nan 0.000 0.497 158 A N -0.809 121.952 122.820 -0.098 0.000 1.972 158 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 158 A C 1.840 179.318 177.584 -0.176 0.000 1.169 158 A CA 1.970 53.896 52.037 -0.186 0.000 0.635 158 A CB -0.536 18.348 19.000 -0.194 0.000 0.810 158 A HN 0.941 nan 8.150 nan 0.000 0.446 159 E N -0.091 120.094 120.200 -0.025 0.000 2.107 159 E HA -0.183 4.165 4.350 -0.003 0.000 0.191 159 E C 1.079 177.710 176.600 0.052 0.000 0.982 159 E CA 1.004 57.454 56.400 0.083 0.000 0.809 159 E CB -0.089 29.656 29.700 0.075 0.000 0.756 159 E HN 0.586 nan 8.360 nan 0.000 0.459 160 D N 1.000 121.398 120.400 -0.003 0.000 2.116 160 D HA -0.213 4.426 4.640 -0.003 0.000 0.193 160 D C 2.168 178.453 176.300 -0.025 0.000 0.998 160 D CA 1.047 55.041 54.000 -0.010 0.000 0.836 160 D CB -0.365 40.417 40.800 -0.029 0.000 0.951 160 D HN 0.303 nan 8.370 nan 0.000 0.449 161 L N -0.403 120.781 121.223 -0.066 0.000 2.083 161 L HA -0.174 4.164 4.340 -0.003 0.000 0.209 161 L C 2.617 179.472 176.870 -0.026 0.000 1.083 161 L CA 1.042 55.833 54.840 -0.081 0.000 0.752 161 L CB -0.611 41.377 42.059 -0.118 0.000 0.899 161 L HN 0.090 nan 8.230 nan 0.000 0.433 162 Y N 0.550 120.826 120.300 -0.040 0.000 2.224 162 Y HA -0.243 4.306 4.550 -0.002 0.000 0.289 162 Y C 2.940 178.813 175.900 -0.045 0.000 1.146 162 Y CA 1.274 59.351 58.100 -0.039 0.000 1.182 162 Y CB -0.188 38.255 38.460 -0.028 0.000 0.983 162 Y HN 0.323 nan 8.280 nan 0.000 0.524 163 T N -0.958 113.659 114.554 0.104 0.000 2.896 163 T HA -0.145 4.203 4.350 -0.003 0.000 0.263 163 T C 1.686 176.387 174.700 0.002 0.000 1.050 163 T CA 0.856 62.983 62.100 0.046 0.000 1.140 163 T CB -0.535 68.358 68.868 0.042 0.000 0.877 163 T HN 0.154 nan 8.240 nan 0.000 0.457 164 L N 0.377 121.570 121.223 -0.050 0.000 2.095 164 L HA 0.253 4.591 4.340 -0.003 0.000 0.204 164 L C 1.596 178.302 176.870 -0.273 0.000 1.080 164 L CA 1.412 56.165 54.840 -0.144 0.000 0.759 164 L CB -0.656 41.277 42.059 -0.211 0.000 0.914 164 L HN 0.125 nan 8.230 nan 0.000 0.439 165 L N -0.247 120.828 121.223 -0.247 0.000 2.612 165 L HA 0.189 4.528 4.340 -0.003 0.000 0.230 165 L C 0.679 177.492 176.870 -0.095 0.000 1.140 165 L CA 0.739 55.418 54.840 -0.267 0.000 0.896 165 L CB -0.797 41.126 42.059 -0.227 0.000 1.065 165 L HN 0.239 nan 8.230 nan 0.000 0.447 166 R N -1.491 118.982 120.500 -0.046 0.000 2.782 166 R HA 0.246 4.584 4.340 -0.003 0.000 0.293 166 R C 1.128 177.423 176.300 -0.008 0.000 1.333 166 R CA -0.104 55.987 56.100 -0.016 0.000 1.479 166 R CB 0.782 31.091 30.300 0.016 0.000 1.306 166 R HN -0.063 nan 8.270 nan 0.000 0.654 167 V N -0.573 119.316 119.914 -0.041 0.000 2.237 167 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 167 V C 1.353 177.499 176.094 0.086 0.000 1.046 167 V CA 1.266 63.568 62.300 0.004 0.000 1.007 167 V CB -0.373 31.438 31.823 -0.019 0.000 0.638 167 V HN 0.555 nan 8.190 nan 0.000 0.445 168 H N 0.711 119.826 119.070 0.075 0.000 2.682 168 H HA 0.262 4.816 4.556 -0.003 0.000 0.293 168 H C 1.093 176.439 175.328 0.030 0.000 1.080 168 H CA 0.195 56.273 56.048 0.049 0.000 1.189 168 H CB -0.348 29.449 29.762 0.058 0.000 1.311 168 H HN 0.611 nan 8.280 nan 0.000 0.599 169 E N -0.572 119.694 120.200 0.111 0.000 2.665 169 E HA 0.004 4.352 4.350 -0.003 0.000 0.225 169 E C 0.950 177.571 176.600 0.035 0.000 0.922 169 E CA 0.187 56.622 56.400 0.059 0.000 1.242 169 E CB 1.009 30.729 29.700 0.033 0.000 1.197 169 E HN 0.347 nan 8.360 nan 0.000 0.581 170 E N 0.412 120.638 120.200 0.043 0.000 2.502 170 E HA 0.211 4.559 4.350 -0.003 0.000 0.206 170 E C -0.110 176.511 176.600 0.035 0.000 0.821 170 E CA 0.372 56.788 56.400 0.027 0.000 1.354 170 E CB 0.789 30.502 29.700 0.021 0.000 1.336 170 E HN -0.026 nan 8.360 nan 0.000 0.675 171 I N 3.617 124.223 120.570 0.060 0.000 2.502 171 I HA 0.380 4.548 4.170 -0.003 0.000 0.276 171 I C -2.396 173.765 176.117 0.073 0.000 1.057 171 I CA -2.196 59.139 61.300 0.058 0.000 1.163 171 I CB 1.621 39.660 38.000 0.066 0.000 1.288 171 I HN -0.025 nan 8.210 nan 0.000 0.479 172 P HA 0.201 nan 4.420 nan 0.000 0.284 172 P C -0.047 177.224 177.300 -0.049 0.000 1.253 172 P CA -0.258 62.845 63.100 0.005 0.000 0.800 172 P CB 1.483 33.175 31.700 -0.014 0.000 0.961 173 S N 1.298 116.947 115.700 -0.086 0.000 2.584 173 S HA 0.067 4.536 4.470 -0.003 0.000 0.270 173 S C 1.572 176.027 174.600 -0.242 0.000 1.346 173 S CA -0.309 57.797 58.200 -0.158 0.000 1.018 173 S CB 0.313 63.422 63.200 -0.152 0.000 0.899 173 S HN 0.384 nan 8.310 nan 0.000 0.542 174 R N 1.550 121.775 120.500 -0.458 0.000 2.066 174 R HA -0.070 4.268 4.340 -0.003 0.000 0.232 174 R C 1.291 177.361 176.300 -0.383 0.000 1.131 174 R CA 2.100 57.889 56.100 -0.518 0.000 0.955 174 R CB -0.398 29.381 30.300 -0.868 0.000 0.851 174 R HN 0.786 nan 8.270 nan 0.000 0.432 175 D N -1.109 119.058 120.400 -0.389 0.000 2.358 175 D HA 0.061 4.700 4.640 -0.003 0.000 0.241 175 D C 1.096 177.355 176.300 -0.068 0.000 1.094 175 D CA 0.796 54.733 54.000 -0.105 0.000 0.907 175 D CB -0.396 40.457 40.800 0.089 0.000 0.893 175 D HN 0.397 nan 8.370 nan 0.000 0.528 176 G N -0.468 108.270 108.800 -0.103 0.000 2.249 176 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.269 176 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.269 176 G C 0.345 175.211 174.900 -0.057 0.000 0.979 176 G CA 0.667 45.726 45.100 -0.068 0.000 0.644 176 G HN 0.452 nan 8.290 nan 0.000 0.546 177 V N 2.032 121.920 119.914 -0.043 0.000 2.432 177 V HA 0.302 4.420 4.120 -0.003 0.000 0.271 177 V C 0.164 176.199 176.094 -0.098 0.000 1.046 177 V CA -0.988 61.303 62.300 -0.016 0.000 0.945 177 V CB 1.256 33.119 31.823 0.066 0.000 0.992 177 V HN 0.327 nan 8.190 nan 0.000 0.471 178 N N 4.966 123.564 118.700 -0.170 0.000 2.458 178 N HA 0.295 5.034 4.740 -0.003 0.000 0.270 178 N C 0.654 176.028 175.510 -0.226 0.000 1.102 178 N CA -0.110 52.628 53.050 -0.520 0.000 0.967 178 N CB 1.369 39.345 38.487 -0.851 0.000 1.078 178 N HN 0.506 nan 8.380 nan 0.000 0.471 179 R N 1.246 121.635 120.500 -0.185 0.000 2.437 179 R HA 0.383 4.721 4.340 -0.003 0.000 0.257 179 R C -0.060 176.348 176.300 0.180 0.000 0.927 179 R CA 0.142 56.263 56.100 0.035 0.000 1.078 179 R CB 0.567 30.757 30.300 -0.184 0.000 1.161 179 R HN 0.486 nan 8.270 nan 0.000 0.529 180 I N 0.750 121.518 120.570 0.330 0.000 2.382 180 I HA 0.392 4.560 4.170 -0.003 0.000 0.286 180 I C 0.075 176.215 176.117 0.039 0.000 1.002 180 I CA -0.815 60.554 61.300 0.116 0.000 1.135 180 I CB 1.811 39.827 38.000 0.027 0.000 1.288 180 I HN -0.028 nan 8.210 nan 0.000 0.448 181 G N 5.716 114.453 108.800 -0.105 0.000 2.415 181 G HA2 0.723 4.682 3.960 -0.003 0.000 0.327 181 G HA3 0.723 4.682 3.960 -0.003 0.000 0.327 181 G C -1.275 173.449 174.900 -0.294 0.000 1.182 181 G CA -0.326 44.748 45.100 -0.044 0.000 0.924 181 G HN 0.360 nan 8.290 nan 0.000 0.470 182 F N 0.777 120.732 119.950 0.010 0.000 2.469 182 F HA 0.469 4.994 4.527 -0.003 0.000 0.332 182 F C 0.226 175.992 175.800 -0.056 0.000 1.103 182 F CA -0.868 57.107 58.000 -0.041 0.000 0.979 182 F CB 2.549 41.489 39.000 -0.101 0.000 1.137 182 F HN 0.105 nan 8.300 nan 0.000 0.463 183 L N 5.365 126.674 121.223 0.144 0.000 2.335 183 L HA 0.434 4.773 4.340 -0.003 0.000 0.268 183 L C -0.868 176.017 176.870 0.025 0.000 1.037 183 L CA -0.467 54.422 54.840 0.081 0.000 0.895 183 L CB 0.375 42.512 42.059 0.129 0.000 1.266 183 L HN 0.558 nan 8.230 nan 0.000 0.439 184 L N 4.371 125.531 121.223 -0.105 0.000 2.456 184 L HA 0.258 4.596 4.340 -0.003 0.000 0.272 184 L C -0.274 176.572 176.870 -0.040 0.000 1.189 184 L CA -0.323 54.379 54.840 -0.230 0.000 0.846 184 L CB 1.189 42.902 42.059 -0.577 0.000 1.111 184 L HN 0.256 nan 8.230 nan 0.000 0.475 185 V N 2.530 122.469 119.914 0.041 0.000 2.419 185 V HA 0.627 4.745 4.120 -0.003 0.000 0.287 185 V C 0.080 176.270 176.094 0.159 0.000 1.017 185 V CA -0.441 61.932 62.300 0.122 0.000 0.844 185 V CB 1.315 33.216 31.823 0.131 0.000 1.011 185 V HN 0.901 nan 8.190 nan 0.000 0.429 186 A N 3.159 126.088 122.820 0.182 0.000 2.354 186 A HA 0.776 5.094 4.320 -0.003 0.000 0.321 186 A C 1.103 178.784 177.584 0.162 0.000 1.125 186 A CA 0.131 52.273 52.037 0.174 0.000 0.799 186 A CB 1.758 20.870 19.000 0.187 0.000 1.293 186 A HN 0.951 nan 8.150 nan 0.000 0.452 187 S N 0.106 115.872 115.700 0.111 0.000 2.383 187 S HA 0.040 4.508 4.470 -0.003 0.000 0.227 187 S C 0.405 175.082 174.600 0.128 0.000 1.026 187 S CA 1.457 59.720 58.200 0.104 0.000 0.981 187 S CB -0.611 62.634 63.200 0.075 0.000 0.818 187 S HN 1.024 nan 8.310 nan 0.000 0.472 188 D N -1.767 118.712 120.400 0.132 0.000 2.713 188 D HA 0.247 4.885 4.640 -0.003 0.000 0.306 188 D C 0.258 176.604 176.300 0.076 0.000 1.299 188 D CA -0.440 53.654 54.000 0.156 0.000 0.823 188 D CB 1.056 41.906 40.800 0.084 0.000 1.353 188 D HN -0.113 nan 8.370 nan 0.000 0.447 189 V N 0.332 120.256 119.914 0.017 0.000 3.026 189 V HA -0.126 3.992 4.120 -0.003 0.000 0.265 189 V C 1.920 177.933 176.094 -0.136 0.000 1.121 189 V CA 1.634 63.796 62.300 -0.231 0.000 1.142 189 V CB -0.705 31.013 31.823 -0.175 0.000 0.730 189 V HN 0.524 nan 8.190 nan 0.000 0.503 190 R N 0.127 120.598 120.500 -0.048 0.000 2.120 190 R HA -0.086 4.253 4.340 -0.003 0.000 0.234 190 R C 2.412 178.714 176.300 0.004 0.000 1.123 190 R CA 1.365 57.456 56.100 -0.014 0.000 0.975 190 R CB -0.553 29.748 30.300 0.001 0.000 0.866 190 R HN 0.601 nan 8.270 nan 0.000 0.446 191 A N 1.287 124.097 122.820 -0.017 0.000 1.933 191 A HA -0.136 4.183 4.320 -0.003 0.000 0.218 191 A C 2.150 179.757 177.584 0.038 0.000 1.175 191 A CA 1.128 53.173 52.037 0.015 0.000 0.628 191 A CB -0.475 18.544 19.000 0.031 0.000 0.814 191 A HN 0.176 nan 8.150 nan 0.000 0.444 192 L N -0.273 120.907 121.223 -0.072 0.000 2.017 192 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 192 L C 2.923 179.767 176.870 -0.042 0.000 1.073 192 L CA 1.627 56.406 54.840 -0.102 0.000 0.745 192 L CB -0.519 41.383 42.059 -0.261 0.000 0.894 192 L HN 0.376 nan 8.230 nan 0.000 0.432 193 S N -1.055 114.624 115.700 -0.033 0.000 2.370 193 S HA -0.263 4.205 4.470 -0.003 0.000 0.226 193 S C 1.856 176.461 174.600 0.009 0.000 1.033 193 S CA 1.371 59.562 58.200 -0.014 0.000 1.011 193 S CB -0.602 62.595 63.200 -0.005 0.000 0.852 193 S HN 0.367 nan 8.310 nan 0.000 0.457 194 Y N 2.016 122.282 120.300 -0.057 0.000 2.165 194 Y HA -0.178 4.370 4.550 -0.003 0.000 0.286 194 Y C 2.324 178.191 175.900 -0.056 0.000 1.155 194 Y CA 1.548 59.614 58.100 -0.055 0.000 1.164 194 Y CB -0.400 38.023 38.460 -0.062 0.000 0.978 194 Y HN 0.154 nan 8.280 nan 0.000 0.513 195 M N -0.801 118.862 119.600 0.106 0.000 2.080 195 M HA -0.272 4.206 4.480 -0.003 0.000 0.260 195 M C 2.378 178.642 176.300 -0.060 0.000 1.068 195 M CA 1.558 56.872 55.300 0.023 0.000 1.109 195 M CB -0.398 32.237 32.600 0.058 0.000 1.342 195 M HN 0.117 nan 8.290 nan 0.000 0.405 196 R N 0.686 121.152 120.500 -0.056 0.000 2.115 196 R HA -0.198 4.140 4.340 -0.003 0.000 0.239 196 R C 1.942 178.186 176.300 -0.094 0.000 1.133 196 R CA 2.165 58.228 56.100 -0.061 0.000 0.935 196 R CB -0.620 29.649 30.300 -0.051 0.000 0.853 196 R HN 0.457 nan 8.270 nan 0.000 0.433 197 E N -0.011 120.100 120.200 -0.148 0.000 2.023 197 E HA -0.168 4.181 4.350 -0.003 0.000 0.196 197 E C 2.171 178.630 176.600 -0.234 0.000 1.003 197 E CA 1.361 57.648 56.400 -0.189 0.000 0.809 197 E CB -0.025 29.537 29.700 -0.231 0.000 0.755 197 E HN 0.103 nan 8.360 nan 0.000 0.449 198 K N 0.386 120.548 120.400 -0.396 0.000 1.973 198 K HA -0.081 4.237 4.320 -0.003 0.000 0.210 198 K C 0.783 177.263 176.600 -0.199 0.000 1.045 198 K CA 1.110 57.172 56.287 -0.375 0.000 0.937 198 K CB 0.006 32.145 32.500 -0.601 0.000 0.721 198 K HN 0.147 nan 8.250 nan 0.000 0.438 199 I N 0.292 120.753 120.570 -0.183 0.000 2.905 199 I HA 0.196 4.364 4.170 -0.003 0.000 0.297 199 I C -2.050 174.072 176.117 0.008 0.000 1.358 199 I CA -1.575 59.636 61.300 -0.148 0.000 0.975 199 I CB 1.512 39.234 38.000 -0.465 0.000 1.857 199 I HN -0.077 nan 8.210 nan 0.000 0.612 200 P HA -0.196 nan 4.420 nan 0.000 0.221 200 P C 1.229 178.588 177.300 0.098 0.000 1.145 200 P CA 1.402 64.530 63.100 0.046 0.000 0.795 200 P CB 0.463 32.177 31.700 0.024 0.000 0.775 201 Q N -0.096 119.833 119.800 0.215 0.000 2.172 201 Q HA -0.070 4.269 4.340 -0.003 0.000 0.200 201 Q C 2.248 178.396 176.000 0.247 0.000 0.964 201 Q CA 1.484 57.404 55.803 0.196 0.000 0.855 201 Q CB -0.332 28.440 28.738 0.056 0.000 0.918 201 Q HN 0.242 nan 8.270 nan 0.000 0.444 202 V N -2.073 118.045 119.914 0.339 0.000 2.725 202 V HA -0.056 4.062 4.120 -0.003 0.000 0.247 202 V C 1.982 178.099 176.094 0.038 0.000 1.058 202 V CA 1.265 63.658 62.300 0.154 0.000 1.080 202 V CB -0.167 31.683 31.823 0.045 0.000 0.713 202 V HN 0.197 nan 8.190 nan 0.000 0.465 203 E N 2.303 122.519 120.200 0.027 0.000 2.160 203 E HA -0.218 4.131 4.350 -0.003 0.000 0.195 203 E C 2.206 178.799 176.600 -0.012 0.000 0.991 203 E CA 1.928 58.324 56.400 -0.007 0.000 0.810 203 E CB -0.222 29.471 29.700 -0.011 0.000 0.742 203 E HN 0.892 nan 8.360 nan 0.000 0.466 204 S N 0.223 115.929 115.700 0.010 0.000 2.607 204 S HA -0.048 4.420 4.470 -0.003 0.000 0.224 204 S C 1.544 176.140 174.600 -0.006 0.000 0.969 204 S CA 0.190 58.391 58.200 0.002 0.000 0.927 204 S CB -0.054 63.152 63.200 0.010 0.000 0.772 204 S HN 0.248 nan 8.310 nan 0.000 0.533 205 Q N 0.892 120.686 119.800 -0.011 0.000 2.389 205 Q HA 0.242 4.580 4.340 -0.003 0.000 0.204 205 Q C 0.599 176.568 176.000 -0.052 0.000 0.944 205 Q CA 0.122 55.911 55.803 -0.022 0.000 0.908 205 Q CB -0.512 28.212 28.738 -0.023 0.000 1.002 205 Q HN 0.598 nan 8.270 nan 0.000 0.493 206 I N 2.422 122.950 120.570 -0.071 0.000 2.752 206 I HA -0.069 4.099 4.170 -0.003 0.000 0.286 206 I C 1.404 177.467 176.117 -0.090 0.000 1.180 206 I CA 0.122 61.356 61.300 -0.110 0.000 1.404 206 I CB 0.654 38.590 38.000 -0.106 0.000 1.389 206 I HN 0.108 nan 8.210 nan 0.000 0.549 207 G N 7.567 116.283 108.800 -0.140 0.000 2.624 207 G HA2 -0.012 3.947 3.960 -0.003 0.000 0.216 207 G HA3 -0.012 3.947 3.960 -0.003 0.000 0.216 207 G C 0.238 175.125 174.900 -0.021 0.000 1.274 207 G CA 0.172 45.217 45.100 -0.091 0.000 0.856 207 G HN 0.596 nan 8.290 nan 0.000 0.555 208 F N -0.291 119.647 119.950 -0.019 0.000 2.470 208 F HA 0.855 5.380 4.527 -0.003 0.000 0.329 208 F C -0.545 175.283 175.800 0.047 0.000 1.072 208 F CA -2.220 55.784 58.000 0.005 0.000 0.989 208 F CB 1.659 40.651 39.000 -0.014 0.000 1.193 208 F HN -0.101 nan 8.300 nan 0.000 0.481 209 K N 3.115 123.769 120.400 0.425 0.000 2.471 209 K HA 0.602 4.920 4.320 -0.003 0.000 0.252 209 K C -1.896 174.977 176.600 0.455 0.000 0.938 209 K CA -0.733 55.807 56.287 0.421 0.000 0.796 209 K CB 2.514 35.191 32.500 0.296 0.000 1.161 209 K HN 0.765 nan 8.250 nan 0.000 0.425 210 L N 2.808 124.284 121.223 0.422 0.000 2.325 210 L HA 0.347 4.685 4.340 -0.003 0.000 0.281 210 L C -0.819 175.982 176.870 -0.115 0.000 1.004 210 L CA -0.372 54.568 54.840 0.166 0.000 0.823 210 L CB 1.030 43.143 42.059 0.090 0.000 1.236 210 L HN 0.694 nan 8.230 nan 0.000 0.415 211 H N 4.972 123.804 119.070 -0.396 0.000 2.668 211 H HA 0.380 4.934 4.556 -0.003 0.000 0.303 211 H C -1.256 173.843 175.328 -0.383 0.000 1.074 211 H CA -0.911 54.687 56.048 -0.751 0.000 1.406 211 H CB 1.127 30.609 29.762 -0.466 0.000 1.442 211 H HN 0.497 nan 8.280 nan 0.000 0.482 212 L N 9.138 130.286 121.223 -0.123 0.000 2.287 212 L HA 0.361 4.699 4.340 -0.003 0.000 0.287 212 L C -2.242 174.472 176.870 -0.259 0.000 1.022 212 L CA -2.223 52.499 54.840 -0.196 0.000 0.814 212 L CB 1.359 43.338 42.059 -0.133 0.000 1.217 212 L HN 0.666 nan 8.230 nan 0.000 0.420 213 P HA 0.353 nan 4.420 nan 0.000 0.280 213 P C -1.063 176.045 177.300 -0.321 0.000 1.272 213 P CA -0.732 62.174 63.100 -0.324 0.000 0.819 213 P CB 0.946 32.458 31.700 -0.313 0.000 1.122 214 A N 1.102 123.798 122.820 -0.207 0.000 2.520 214 A HA 0.110 4.428 4.320 -0.003 0.000 0.235 214 A C -0.304 177.168 177.584 -0.187 0.000 1.065 214 A CA 0.208 52.136 52.037 -0.183 0.000 0.764 214 A CB -0.906 18.066 19.000 -0.047 0.000 1.002 214 A HN 0.480 nan 8.150 nan 0.000 0.502 215 Y N 1.593 121.897 120.300 0.008 0.000 2.309 215 Y HA 0.217 4.765 4.550 -0.003 0.000 0.327 215 Y C 1.169 177.085 175.900 0.027 0.000 1.172 215 Y CA -0.234 57.872 58.100 0.011 0.000 1.280 215 Y CB 0.993 39.462 38.460 0.014 0.000 1.234 215 Y HN 0.551 nan 8.280 nan 0.000 0.512 216 K N 0.487 121.020 120.400 0.222 0.000 2.127 216 K HA 0.136 4.454 4.320 -0.003 0.000 0.240 216 K C 1.131 177.813 176.600 0.137 0.000 1.024 216 K CA -0.248 56.122 56.287 0.138 0.000 0.918 216 K CB 1.053 33.608 32.500 0.092 0.000 1.108 216 K HN 0.640 nan 8.250 nan 0.000 0.485 217 S N 0.528 116.291 115.700 0.105 0.000 2.368 217 S HA -0.127 4.341 4.470 -0.003 0.000 0.225 217 S C 1.660 176.330 174.600 0.116 0.000 1.030 217 S CA 1.179 59.443 58.200 0.105 0.000 0.999 217 S CB 0.043 63.289 63.200 0.077 0.000 0.844 217 S HN 0.431 nan 8.310 nan 0.000 0.459 218 R N 0.511 121.066 120.500 0.091 0.000 2.148 218 R HA 0.011 4.350 4.340 -0.003 0.000 0.227 218 R C 2.260 178.628 176.300 0.113 0.000 1.103 218 R CA 1.306 57.461 56.100 0.092 0.000 0.983 218 R CB -0.285 30.043 30.300 0.046 0.000 0.874 218 R HN 0.605 nan 8.270 nan 0.000 0.451 219 E N 0.836 121.088 120.200 0.087 0.000 2.046 219 E HA -0.070 4.279 4.350 -0.003 0.000 0.190 219 E C 2.124 178.661 176.600 -0.105 0.000 0.982 219 E CA 0.695 57.112 56.400 0.029 0.000 0.800 219 E CB -0.011 29.780 29.700 0.151 0.000 0.756 219 E HN 0.204 nan 8.360 nan 0.000 0.449 220 L N 0.306 121.493 121.223 -0.060 0.000 2.042 220 L HA -0.236 4.103 4.340 -0.003 0.000 0.210 220 L C 2.510 179.342 176.870 -0.063 0.000 1.076 220 L CA 1.344 56.128 54.840 -0.093 0.000 0.749 220 L CB -0.588 41.490 42.059 0.031 0.000 0.893 220 L HN 0.244 nan 8.230 nan 0.000 0.432 221 Y N 1.202 121.474 120.300 -0.047 0.000 2.053 221 Y HA -0.357 4.191 4.550 -0.003 0.000 0.277 221 Y C 2.773 178.633 175.900 -0.065 0.000 1.159 221 Y CA 2.496 60.576 58.100 -0.033 0.000 1.125 221 Y CB -0.531 37.927 38.460 -0.005 0.000 0.969 221 Y HN 0.049 nan 8.280 nan 0.000 0.492 222 T N 1.299 115.861 114.554 0.013 0.000 2.737 222 T HA -0.232 4.116 4.350 -0.003 0.000 0.269 222 T C 1.903 176.478 174.700 -0.208 0.000 1.040 222 T CA 1.949 64.009 62.100 -0.067 0.000 1.142 222 T CB -0.452 68.418 68.868 0.003 0.000 0.861 222 T HN 0.376 nan 8.240 nan 0.000 0.456 223 I N 0.274 120.699 120.570 -0.242 0.000 2.193 223 I HA -0.092 4.077 4.170 -0.003 0.000 0.240 223 I C 2.287 178.239 176.117 -0.274 0.000 1.084 223 I CA 1.078 62.220 61.300 -0.264 0.000 1.365 223 I CB -0.379 37.427 38.000 -0.323 0.000 1.064 223 I HN 0.178 nan 8.210 nan 0.000 0.410 224 L N 0.602 121.647 121.223 -0.296 0.000 2.013 224 L HA -0.283 4.055 4.340 -0.003 0.000 0.212 224 L C 2.642 179.236 176.870 -0.459 0.000 1.073 224 L CA 1.726 56.377 54.840 -0.315 0.000 0.753 224 L CB -0.674 41.215 42.059 -0.283 0.000 0.890 224 L HN 0.337 nan 8.230 nan 0.000 0.432 225 E N -0.046 119.797 120.200 -0.595 0.000 2.097 225 E HA -0.343 4.006 4.350 -0.003 0.000 0.196 225 E C 2.206 178.573 176.600 -0.388 0.000 1.000 225 E CA 1.821 57.865 56.400 -0.593 0.000 0.804 225 E CB -0.071 29.336 29.700 -0.488 0.000 0.740 225 E HN 0.498 nan 8.360 nan 0.000 0.454 226 Q N -0.201 119.432 119.800 -0.279 0.000 2.084 226 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 226 Q C 2.232 178.100 176.000 -0.218 0.000 0.978 226 Q CA 1.175 56.864 55.803 -0.189 0.000 0.844 226 Q CB 0.031 28.676 28.738 -0.155 0.000 0.898 226 Q HN 0.024 nan 8.270 nan 0.000 0.426 227 R N 0.379 120.709 120.500 -0.284 0.000 2.081 227 R HA -0.053 4.285 4.340 -0.003 0.000 0.235 227 R C 2.070 178.169 176.300 -0.334 0.000 1.131 227 R CA 1.464 57.338 56.100 -0.378 0.000 0.960 227 R CB -1.187 28.872 30.300 -0.400 0.000 0.856 227 R HN 0.440 nan 8.270 nan 0.000 0.436 228 A N 0.703 123.280 122.820 -0.404 0.000 1.883 228 A HA -0.195 4.123 4.320 -0.003 0.000 0.217 228 A C 2.004 179.452 177.584 -0.228 0.000 1.186 228 A CA 1.774 53.469 52.037 -0.571 0.000 0.624 228 A CB -0.497 17.560 19.000 -1.572 0.000 0.822 228 A HN 0.430 nan 8.150 nan 0.000 0.444 229 E N -0.607 119.520 120.200 -0.121 0.000 2.153 229 E HA -0.122 4.226 4.350 -0.003 0.000 0.194 229 E C 1.873 178.497 176.600 0.040 0.000 0.988 229 E CA 1.124 57.570 56.400 0.077 0.000 0.811 229 E CB -0.190 29.551 29.700 0.069 0.000 0.746 229 E HN 0.638 nan 8.360 nan 0.000 0.466 230 L N -1.066 120.132 121.223 -0.041 0.000 2.202 230 L HA 0.084 4.423 4.340 -0.003 0.000 0.205 230 L C 2.259 179.098 176.870 -0.051 0.000 1.083 230 L CA 0.974 55.787 54.840 -0.045 0.000 0.790 230 L CB 0.108 42.122 42.059 -0.075 0.000 0.942 230 L HN 0.130 nan 8.230 nan 0.000 0.452 231 G N -1.094 107.662 108.800 -0.074 0.000 2.939 231 G HA2 0.279 4.237 3.960 -0.003 0.000 0.216 231 G HA3 0.279 4.237 3.960 -0.003 0.000 0.216 231 G C 0.493 175.571 174.900 0.297 0.000 1.125 231 G CA -0.202 44.950 45.100 0.087 0.000 0.766 231 G HN -0.024 nan 8.290 nan 0.000 0.541 232 L N 0.986 122.322 121.223 0.189 0.000 2.334 232 L HA 0.507 4.845 4.340 -0.003 0.000 0.276 232 L C 0.188 177.173 176.870 0.191 0.000 1.014 232 L CA -1.029 53.903 54.840 0.153 0.000 0.815 232 L CB 2.140 44.254 42.059 0.091 0.000 1.268 232 L HN -0.008 nan 8.230 nan 0.000 0.428 233 R N 1.050 121.634 120.500 0.140 0.000 2.590 233 R HA -0.018 4.320 4.340 -0.003 0.000 0.274 233 R C 0.251 176.650 176.300 0.165 0.000 1.061 233 R CA -0.536 55.640 56.100 0.126 0.000 1.081 233 R CB 0.714 31.056 30.300 0.070 0.000 0.984 233 R HN 0.552 nan 8.270 nan 0.000 0.448 234 D N 0.911 121.376 120.400 0.108 0.000 2.221 234 D HA -0.109 4.529 4.640 -0.003 0.000 0.204 234 D C 1.093 177.314 176.300 -0.131 0.000 0.982 234 D CA 1.631 55.651 54.000 0.034 0.000 0.857 234 D CB 0.126 40.928 40.800 0.004 0.000 0.934 234 D HN 0.529 nan 8.370 nan 0.000 0.475 235 T N -0.308 114.206 114.554 -0.067 0.000 3.100 235 T HA 0.050 4.399 4.350 -0.003 0.000 0.253 235 T C 1.972 176.632 174.700 -0.067 0.000 1.118 235 T CA -0.012 62.032 62.100 -0.094 0.000 1.058 235 T CB 0.452 69.293 68.868 -0.044 0.000 0.953 235 T HN -0.020 nan 8.240 nan 0.000 0.515 236 V N 1.316 121.235 119.914 0.008 0.000 2.951 236 V HA 0.121 4.239 4.120 -0.003 0.000 0.255 236 V C 0.651 176.875 176.094 0.217 0.000 1.088 236 V CA 0.532 62.889 62.300 0.096 0.000 1.109 236 V CB -0.241 31.649 31.823 0.111 0.000 0.724 236 V HN 0.669 nan 8.190 nan 0.000 0.471 237 W N -0.496 120.849 121.300 0.076 0.000 3.083 237 W HA 0.754 5.413 4.660 -0.003 0.000 0.333 237 W C -1.204 175.360 176.519 0.075 0.000 1.217 237 W CA -0.884 56.573 57.345 0.186 0.000 1.170 237 W CB 1.539 31.070 29.460 0.119 0.000 1.437 237 W HN -0.163 nan 8.180 nan 0.000 0.557 238 E N 1.183 121.492 120.200 0.181 0.000 2.293 238 E HA 0.288 4.636 4.350 -0.003 0.000 0.270 238 E C -2.118 174.566 176.600 0.141 0.000 0.879 238 E CA -2.180 54.095 56.400 -0.208 0.000 0.756 238 E CB 2.618 31.984 29.700 -0.556 0.000 1.208 238 E HN -0.045 nan 8.360 nan 0.000 0.428 239 P HA -0.235 nan 4.420 nan 0.000 0.217 239 P C 1.288 178.778 177.300 0.316 0.000 1.151 239 P CA 1.728 65.102 63.100 0.456 0.000 0.849 239 P CB 0.161 32.058 31.700 0.329 0.000 0.787 240 R N -1.199 119.353 120.500 0.087 0.000 2.127 240 R HA -0.199 4.140 4.340 -0.003 0.000 0.238 240 R C 1.810 178.206 176.300 0.160 0.000 1.134 240 R CA 1.516 57.660 56.100 0.073 0.000 0.975 240 R CB -1.463 28.834 30.300 -0.005 0.000 0.865 240 R HN 0.268 nan 8.270 nan 0.000 0.447 241 H N 1.145 120.325 119.070 0.183 0.000 2.387 241 H HA -0.031 4.523 4.556 -0.003 0.000 0.299 241 H C 2.131 177.539 175.328 0.134 0.000 1.090 241 H CA 1.608 57.742 56.048 0.143 0.000 1.332 241 H CB -0.111 29.747 29.762 0.161 0.000 1.386 241 H HN 0.261 nan 8.280 nan 0.000 0.516 242 L N 0.071 121.470 121.223 0.294 0.000 2.209 242 L HA -0.010 4.328 4.340 -0.003 0.000 0.207 242 L C 2.214 179.233 176.870 0.248 0.000 1.094 242 L CA 0.526 55.468 54.840 0.171 0.000 0.790 242 L CB -0.243 41.798 42.059 -0.030 0.000 0.932 242 L HN 0.134 nan 8.230 nan 0.000 0.447 243 E N 0.346 120.756 120.200 0.350 0.000 2.209 243 E HA -0.239 4.109 4.350 -0.003 0.000 0.196 243 E C 2.043 178.733 176.600 0.151 0.000 0.993 243 E CA 0.881 57.439 56.400 0.262 0.000 0.819 243 E CB -0.017 29.763 29.700 0.133 0.000 0.745 243 E HN 0.247 nan 8.360 nan 0.000 0.477 244 L N 0.579 121.885 121.223 0.139 0.000 2.044 244 L HA -0.097 4.241 4.340 -0.003 0.000 0.205 244 L C 1.989 178.893 176.870 0.056 0.000 1.075 244 L CA 1.432 56.323 54.840 0.085 0.000 0.747 244 L CB -0.148 41.968 42.059 0.096 0.000 0.903 244 L HN 0.094 nan 8.230 nan 0.000 0.435 245 I N -1.621 119.006 120.570 0.095 0.000 2.315 245 I HA -0.247 3.921 4.170 -0.003 0.000 0.248 245 I C 2.374 178.579 176.117 0.148 0.000 1.117 245 I CA 0.996 62.366 61.300 0.118 0.000 1.404 245 I CB -0.454 37.650 38.000 0.174 0.000 1.071 245 I HN 0.140 nan 8.210 nan 0.000 0.419 246 S N 0.595 116.383 115.700 0.148 0.000 2.368 246 S HA -0.189 4.279 4.470 -0.003 0.000 0.225 246 S C 1.541 176.205 174.600 0.107 0.000 1.030 246 S CA 1.551 59.843 58.200 0.153 0.000 0.999 246 S CB -0.281 63.037 63.200 0.196 0.000 0.844 246 S HN 0.444 nan 8.310 nan 0.000 0.459 247 D N 0.600 121.038 120.400 0.062 0.000 2.312 247 D HA 0.031 4.669 4.640 -0.003 0.000 0.211 247 D C 1.833 178.112 176.300 -0.035 0.000 0.964 247 D CA 0.336 54.349 54.000 0.021 0.000 0.877 247 D CB -0.187 40.620 40.800 0.013 0.000 0.924 247 D HN 0.213 nan 8.370 nan 0.000 0.515 248 V N -0.109 119.736 119.914 -0.114 0.000 2.346 248 V HA -0.187 3.931 4.120 -0.003 0.000 0.244 248 V C 1.669 177.584 176.094 -0.298 0.000 1.037 248 V CA 1.355 63.471 62.300 -0.306 0.000 1.029 248 V CB -0.430 31.039 31.823 -0.589 0.000 0.663 248 V HN 0.221 nan 8.190 nan 0.000 0.454 249 Y N 0.270 120.597 120.300 0.045 0.000 2.497 249 Y HA 0.397 4.946 4.550 -0.003 0.000 0.265 249 Y C 1.787 177.724 175.900 0.061 0.000 1.111 249 Y CA -0.036 58.094 58.100 0.050 0.000 1.288 249 Y CB -0.193 38.297 38.460 0.050 0.000 1.082 249 Y HN 0.295 nan 8.280 nan 0.000 0.536 250 G N 1.309 110.218 108.800 0.183 0.000 2.353 250 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.239 250 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.239 250 G C 0.789 175.757 174.900 0.113 0.000 1.295 250 G CA 0.028 45.215 45.100 0.145 0.000 0.884 250 G HN 0.505 nan 8.290 nan 0.000 0.537 251 E N 1.171 121.437 120.200 0.110 0.000 2.106 251 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 251 E C 1.649 178.283 176.600 0.056 0.000 0.984 251 E CA 1.789 58.236 56.400 0.079 0.000 0.806 251 E CB -0.032 29.706 29.700 0.063 0.000 0.750 251 E HN 0.524 nan 8.360 nan 0.000 0.458 252 D N 0.450 120.882 120.400 0.053 0.000 2.350 252 D HA -0.149 4.489 4.640 -0.003 0.000 0.216 252 D C 0.941 177.259 176.300 0.031 0.000 0.968 252 D CA 0.713 54.736 54.000 0.037 0.000 0.894 252 D CB -0.089 40.731 40.800 0.034 0.000 0.909 252 D HN 0.193 nan 8.370 nan 0.000 0.520 253 K N -0.375 120.046 120.400 0.036 0.000 2.414 253 K HA 0.313 4.631 4.320 -0.003 0.000 0.204 253 K C 1.045 177.658 176.600 0.021 0.000 1.026 253 K CA 0.327 56.628 56.287 0.024 0.000 1.108 253 K CB 1.282 33.795 32.500 0.022 0.000 0.855 253 K HN 0.267 nan 8.250 nan 0.000 0.517 254 G N 1.098 109.916 108.800 0.031 0.000 2.141 254 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.231 254 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.231 254 G C 0.467 175.392 174.900 0.042 0.000 0.984 254 G CA -0.056 45.062 45.100 0.030 0.000 0.660 254 G HN 0.500 nan 8.290 nan 0.000 0.525 255 G N -0.854 107.983 108.800 0.061 0.000 2.557 255 G HA2 0.477 4.436 3.960 -0.003 0.000 0.292 255 G HA3 0.477 4.436 3.960 -0.003 0.000 0.292 255 G C 0.652 175.624 174.900 0.121 0.000 1.237 255 G CA 0.569 45.731 45.100 0.103 0.000 0.978 255 G HN 0.007 nan 8.290 nan 0.000 0.498 256 D N -0.352 120.147 120.400 0.166 0.000 2.172 256 D HA -0.051 4.587 4.640 -0.003 0.000 0.196 256 D C 2.235 178.604 176.300 0.115 0.000 0.999 256 D CA 2.302 56.383 54.000 0.135 0.000 0.856 256 D CB -0.262 40.629 40.800 0.151 0.000 0.934 256 D HN 0.893 nan 8.370 nan 0.000 0.453 257 G N -0.440 108.451 108.800 0.151 0.000 2.143 257 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.249 257 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.249 257 G C 0.340 175.349 174.900 0.181 0.000 0.981 257 G CA 0.724 45.915 45.100 0.152 0.000 0.665 257 G HN 0.574 nan 8.290 nan 0.000 0.528 258 S N -0.024 115.755 115.700 0.132 0.000 2.430 258 S HA 0.713 5.181 4.470 -0.003 0.000 0.289 258 S C 1.535 176.160 174.600 0.042 0.000 1.143 258 S CA 0.594 58.846 58.200 0.088 0.000 1.067 258 S CB 1.273 64.473 63.200 0.001 0.000 0.964 258 S HN 1.547 nan 8.310 nan 0.000 0.485 259 A N 5.595 128.484 122.820 0.115 0.000 2.066 259 A HA 0.022 4.341 4.320 -0.003 0.000 0.218 259 A C 2.150 179.703 177.584 -0.053 0.000 1.157 259 A CA 0.937 52.964 52.037 -0.017 0.000 0.670 259 A CB -0.421 18.518 19.000 -0.102 0.000 0.804 259 A HN 0.920 nan 8.150 nan 0.000 0.453 260 R N -0.164 120.318 120.500 -0.031 0.000 2.081 260 R HA -0.113 4.225 4.340 -0.003 0.000 0.235 260 R C 2.289 178.511 176.300 -0.130 0.000 1.131 260 R CA 1.532 57.603 56.100 -0.049 0.000 0.960 260 R CB -0.253 30.035 30.300 -0.020 0.000 0.856 260 R HN 0.507 nan 8.270 nan 0.000 0.436 261 R N -0.071 120.277 120.500 -0.253 0.000 2.073 261 R HA -0.077 4.261 4.340 -0.003 0.000 0.234 261 R C 2.398 178.326 176.300 -0.620 0.000 1.134 261 R CA 1.385 57.181 56.100 -0.506 0.000 0.952 261 R CB -0.392 29.437 30.300 -0.784 0.000 0.850 261 R HN 0.270 nan 8.270 nan 0.000 0.433 262 A N 1.506 124.006 122.820 -0.534 0.000 1.865 262 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 262 A C 2.174 179.740 177.584 -0.030 0.000 1.191 262 A CA 1.414 53.364 52.037 -0.145 0.000 0.623 262 A CB -0.619 18.391 19.000 0.016 0.000 0.826 262 A HN 0.198 nan 8.150 nan 0.000 0.444 263 I N -0.569 119.980 120.570 -0.035 0.000 2.226 263 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 263 I C 2.337 178.511 176.117 0.095 0.000 1.100 263 I CA 1.177 62.511 61.300 0.057 0.000 1.374 263 I CB -0.357 37.673 38.000 0.049 0.000 1.057 263 I HN 0.164 nan 8.210 nan 0.000 0.413 264 V N 0.984 120.910 119.914 0.019 0.000 2.427 264 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 264 V C 2.702 178.798 176.094 0.004 0.000 1.051 264 V CA 1.794 64.100 62.300 0.011 0.000 1.048 264 V CB -0.706 31.107 31.823 -0.017 0.000 0.666 264 V HN 0.469 nan 8.190 nan 0.000 0.456 265 A N -0.239 122.593 122.820 0.019 0.000 1.902 265 A HA -0.210 4.108 4.320 -0.003 0.000 0.217 265 A C 2.148 179.750 177.584 0.030 0.000 1.181 265 A CA 2.062 54.144 52.037 0.075 0.000 0.623 265 A CB -0.577 18.562 19.000 0.232 0.000 0.818 265 A HN 0.433 nan 8.150 nan 0.000 0.443 266 L N 0.066 121.301 121.223 0.021 0.000 2.017 266 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 266 L C 2.345 179.116 176.870 -0.166 0.000 1.073 266 L CA 2.809 57.627 54.840 -0.037 0.000 0.745 266 L CB -0.742 41.333 42.059 0.026 0.000 0.894 266 L HN 0.453 nan 8.230 nan 0.000 0.432 267 K N -0.637 119.638 120.400 -0.207 0.000 2.032 267 K HA -0.209 4.110 4.320 -0.003 0.000 0.209 267 K C 2.021 178.538 176.600 -0.138 0.000 1.048 267 K CA 2.243 58.314 56.287 -0.360 0.000 0.927 267 K CB -0.377 31.972 32.500 -0.251 0.000 0.712 267 K HN 0.337 nan 8.250 nan 0.000 0.441 268 M N -0.096 119.460 119.600 -0.073 0.000 2.086 268 M HA -0.127 4.351 4.480 -0.003 0.000 0.261 268 M C 2.300 178.576 176.300 -0.041 0.000 1.067 268 M CA 1.776 57.056 55.300 -0.034 0.000 1.116 268 M CB -0.444 32.149 32.600 -0.011 0.000 1.348 268 M HN 0.372 nan 8.290 nan 0.000 0.407 269 A N -0.331 122.454 122.820 -0.057 0.000 1.917 269 A HA -0.235 4.084 4.320 -0.003 0.000 0.219 269 A C 2.262 179.779 177.584 -0.110 0.000 1.182 269 A CA 2.046 54.038 52.037 -0.075 0.000 0.633 269 A CB -1.409 17.543 19.000 -0.081 0.000 0.819 269 A HN 0.641 nan 8.150 nan 0.000 0.448 270 C N -0.567 118.636 119.300 -0.162 0.000 2.446 270 C HA -0.046 4.412 4.460 -0.003 0.000 0.277 270 C C 2.670 177.595 174.990 -0.108 0.000 1.275 270 C CA 0.974 59.839 59.018 -0.254 0.000 1.727 270 C CB -1.056 26.339 27.740 -0.575 0.000 2.010 270 C HN 0.623 nan 8.230 nan 0.000 0.486 271 E N 0.491 120.705 120.200 0.024 0.000 2.110 271 E HA -0.180 4.168 4.350 -0.003 0.000 0.193 271 E C 2.042 178.656 176.600 0.023 0.000 0.988 271 E CA 1.110 57.563 56.400 0.088 0.000 0.804 271 E CB -0.450 29.287 29.700 0.062 0.000 0.745 271 E HN 0.677 nan 8.360 nan 0.000 0.458 272 M N 0.619 120.213 119.600 -0.010 0.000 2.080 272 M HA -0.171 4.307 4.480 -0.003 0.000 0.260 272 M C 2.404 178.690 176.300 -0.024 0.000 1.068 272 M CA 1.862 57.152 55.300 -0.017 0.000 1.109 272 M CB -0.256 32.329 32.600 -0.025 0.000 1.342 272 M HN 0.107 nan 8.290 nan 0.000 0.405 273 A N -0.652 122.140 122.820 -0.046 0.000 1.930 273 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 273 A C 1.972 179.536 177.584 -0.033 0.000 1.175 273 A CA 1.571 53.577 52.037 -0.052 0.000 0.627 273 A CB -0.629 18.320 19.000 -0.085 0.000 0.815 273 A HN 0.508 nan 8.150 nan 0.000 0.443 274 E N -0.409 119.776 120.200 -0.024 0.000 2.072 274 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 274 E C 2.275 178.885 176.600 0.016 0.000 0.985 274 E CA 0.774 57.178 56.400 0.006 0.000 0.801 274 E CB -0.194 29.539 29.700 0.055 0.000 0.750 274 E HN 0.576 nan 8.360 nan 0.000 0.452 275 A N 0.615 123.444 122.820 0.016 0.000 2.024 275 A HA -0.140 4.178 4.320 -0.003 0.000 0.220 275 A C 1.966 179.553 177.584 0.005 0.000 1.164 275 A CA 1.185 53.230 52.037 0.013 0.000 0.643 275 A CB -0.245 18.762 19.000 0.011 0.000 0.806 275 A HN 0.210 nan 8.150 nan 0.000 0.451 276 M N -1.403 118.196 119.600 -0.002 0.000 2.431 276 M HA 0.173 4.652 4.480 -0.003 0.000 0.237 276 M C 1.216 177.513 176.300 -0.005 0.000 1.130 276 M CA 0.642 55.939 55.300 -0.005 0.000 1.002 276 M CB 0.300 32.893 32.600 -0.011 0.000 1.524 276 M HN 0.623 nan 8.290 nan 0.000 0.482 277 G N 1.923 110.722 108.800 -0.003 0.000 2.168 277 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.257 277 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.257 277 G C 0.117 175.012 174.900 -0.007 0.000 0.997 277 G CA 0.150 45.248 45.100 -0.002 0.000 0.708 277 G HN 0.444 nan 8.290 nan 0.000 0.520 278 R N 0.331 120.822 120.500 -0.015 0.000 2.594 278 R HA 0.272 4.610 4.340 -0.003 0.000 0.272 278 R C 1.360 177.647 176.300 -0.021 0.000 1.074 278 R CA 0.295 56.383 56.100 -0.020 0.000 1.105 278 R CB 0.331 30.613 30.300 -0.030 0.000 1.008 278 R HN 0.396 nan 8.270 nan 0.000 0.472 279 D N 0.272 120.663 120.400 -0.016 0.000 2.339 279 D HA -0.029 4.609 4.640 -0.003 0.000 0.217 279 D C -0.336 175.955 176.300 -0.014 0.000 1.050 279 D CA 0.108 54.100 54.000 -0.013 0.000 0.856 279 D CB 0.401 41.197 40.800 -0.007 0.000 0.922 279 D HN 0.398 nan 8.370 nan 0.000 0.518 280 S N -1.226 114.463 115.700 -0.018 0.000 2.655 280 S HA 0.392 4.860 4.470 -0.003 0.000 0.266 280 S C -0.882 173.695 174.600 -0.038 0.000 1.149 280 S CA -1.086 57.110 58.200 -0.006 0.000 0.818 280 S CB 1.094 64.313 63.200 0.031 0.000 1.130 280 S HN 0.068 nan 8.310 nan 0.000 0.476 281 L N 1.899 123.096 121.223 -0.044 0.000 2.397 281 L HA 0.630 4.968 4.340 -0.003 0.000 0.271 281 L C 0.252 176.910 176.870 -0.353 0.000 1.148 281 L CA -0.070 54.635 54.840 -0.224 0.000 0.825 281 L CB 1.516 43.392 42.059 -0.304 0.000 1.117 281 L HN 0.913 nan 8.230 nan 0.000 0.456 282 S N 1.216 116.720 115.700 -0.326 0.000 2.570 282 S HA 0.255 4.723 4.470 -0.003 0.000 0.286 282 S C 0.714 175.194 174.600 -0.201 0.000 1.099 282 S CA -0.794 57.277 58.200 -0.215 0.000 0.913 282 S CB 1.538 64.700 63.200 -0.064 0.000 1.085 282 S HN 0.680 nan 8.310 nan 0.000 0.480 283 E N 2.089 122.256 120.200 -0.055 0.000 2.153 283 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 283 E C 0.992 177.580 176.600 -0.020 0.000 0.988 283 E CA 1.214 57.614 56.400 -0.001 0.000 0.811 283 E CB -0.580 29.168 29.700 0.079 0.000 0.746 283 E HN 0.749 nan 8.360 nan 0.000 0.466 284 D N 1.477 121.864 120.400 -0.021 0.000 2.106 284 D HA -0.154 4.484 4.640 -0.003 0.000 0.191 284 D C 2.158 178.441 176.300 -0.029 0.000 0.997 284 D CA 1.209 55.197 54.000 -0.019 0.000 0.834 284 D CB -0.223 40.567 40.800 -0.017 0.000 0.956 284 D HN 0.185 nan 8.370 nan 0.000 0.448 285 L N -0.472 120.721 121.223 -0.050 0.000 2.027 285 L HA -0.131 4.207 4.340 -0.003 0.000 0.206 285 L C 2.699 179.540 176.870 -0.048 0.000 1.074 285 L CA 0.499 55.308 54.840 -0.052 0.000 0.745 285 L CB -0.416 41.601 42.059 -0.071 0.000 0.898 285 L HN -0.003 nan 8.230 nan 0.000 0.433 286 V N -0.216 119.658 119.914 -0.066 0.000 2.250 286 V HA -0.345 3.773 4.120 -0.003 0.000 0.250 286 V C 2.723 178.811 176.094 -0.009 0.000 1.060 286 V CA 1.763 64.042 62.300 -0.035 0.000 1.030 286 V CB -0.726 31.082 31.823 -0.025 0.000 0.643 286 V HN 0.439 nan 8.190 nan 0.000 0.445 287 R N -0.143 120.350 120.500 -0.012 0.000 2.139 287 R HA -0.161 4.177 4.340 -0.003 0.000 0.243 287 R C 2.296 178.593 176.300 -0.006 0.000 1.145 287 R CA 1.470 57.564 56.100 -0.010 0.000 0.976 287 R CB -0.478 29.816 30.300 -0.009 0.000 0.866 287 R HN 0.539 nan 8.270 nan 0.000 0.449 288 K N -0.357 120.039 120.400 -0.006 0.000 2.067 288 K HA 0.059 4.377 4.320 -0.003 0.000 0.203 288 K C 2.075 178.681 176.600 0.010 0.000 1.048 288 K CA 0.861 57.147 56.287 -0.001 0.000 0.954 288 K CB -0.019 32.478 32.500 -0.006 0.000 0.737 288 K HN 0.074 nan 8.250 nan 0.000 0.444 289 A N 1.251 124.077 122.820 0.010 0.000 1.873 289 A HA -0.177 4.142 4.320 -0.003 0.000 0.218 289 A C 2.264 179.884 177.584 0.061 0.000 1.193 289 A CA 1.892 53.945 52.037 0.027 0.000 0.629 289 A CB -0.954 18.057 19.000 0.018 0.000 0.826 289 A HN 0.106 nan 8.150 nan 0.000 0.447 290 V N 0.177 120.131 119.914 0.066 0.000 2.370 290 V HA -0.293 3.825 4.120 -0.003 0.000 0.252 290 V C 2.720 178.854 176.094 0.066 0.000 1.068 290 V CA 2.459 64.809 62.300 0.084 0.000 1.061 290 V CB -0.960 30.852 31.823 -0.018 0.000 0.656 290 V HN 0.591 nan 8.190 nan 0.000 0.455 291 S N -0.021 115.700 115.700 0.035 0.000 2.371 291 S HA -0.137 4.332 4.470 -0.003 0.000 0.224 291 S C 1.893 176.515 174.600 0.037 0.000 1.029 291 S CA 1.427 59.643 58.200 0.028 0.000 0.978 291 S CB -0.214 62.994 63.200 0.013 0.000 0.833 291 S HN 0.881 nan 8.310 nan 0.000 0.466 292 E N 1.912 122.135 120.200 0.038 0.000 2.122 292 E HA -0.013 4.335 4.350 -0.003 0.000 0.190 292 E C 0.759 177.387 176.600 0.047 0.000 0.977 292 E CA 0.199 56.620 56.400 0.035 0.000 0.820 292 E CB -0.583 29.131 29.700 0.024 0.000 0.770 292 E HN 0.387 nan 8.360 nan 0.000 0.462 293 N N 1.838 120.575 118.700 0.061 0.000 2.427 293 N HA 0.081 4.819 4.740 -0.003 0.000 0.269 293 N C -0.387 175.183 175.510 0.099 0.000 1.235 293 N CA 1.144 54.237 53.050 0.071 0.000 0.934 293 N CB 0.357 38.891 38.487 0.080 0.000 1.121 293 N HN 0.393 nan 8.380 nan 0.000 0.480 299 Q N 3.517 123.326 119.800 0.015 0.000 2.435 299 Q HA -0.273 4.065 4.340 -0.003 0.000 0.286 299 Q C 1.188 177.206 176.000 0.030 0.000 1.229 299 Q CA 1.095 56.916 55.803 0.030 0.000 0.884 299 Q CB -1.721 27.039 28.738 0.036 0.000 1.245 299 Q HN 0.940 nan 8.270 nan 0.000 0.488 300 T N -1.168 113.389 114.554 0.006 0.000 2.718 300 T HA -0.330 4.019 4.350 -0.003 0.000 0.266 300 T C 1.411 176.119 174.700 0.013 0.000 1.033 300 T CA 2.092 64.180 62.100 -0.019 0.000 1.151 300 T CB -0.056 68.771 68.868 -0.068 0.000 0.853 300 T HN 0.629 nan 8.240 nan 0.000 0.466 301 H N 0.916 119.984 119.070 -0.004 0.000 2.326 301 H HA 0.034 4.588 4.556 -0.003 0.000 0.301 301 H C 2.340 177.667 175.328 -0.001 0.000 1.081 301 H CA 1.709 57.756 56.048 -0.001 0.000 1.334 301 H CB -0.151 29.613 29.762 0.004 0.000 1.385 301 H HN 0.504 nan 8.280 nan 0.000 0.504 302 E N 0.522 120.805 120.200 0.138 0.000 2.409 302 E HA -0.076 4.272 4.350 -0.003 0.000 0.198 302 E C 2.340 178.962 176.600 0.038 0.000 1.024 302 E CA 0.205 56.644 56.400 0.065 0.000 0.861 302 E CB -0.246 29.477 29.700 0.039 0.000 0.788 302 E HN 0.433 nan 8.360 nan 0.000 0.521 303 L N 0.399 121.641 121.223 0.031 0.000 2.509 303 L HA 0.004 4.342 4.340 -0.003 0.000 0.222 303 L C 1.993 178.868 176.870 0.009 0.000 1.123 303 L CA 0.537 55.376 54.840 -0.001 0.000 0.856 303 L CB 0.064 42.110 42.059 -0.022 0.000 0.985 303 L HN 0.006 nan 8.230 nan 0.000 0.456 304 E N -0.107 120.121 120.200 0.046 0.000 2.250 304 E HA -0.031 4.317 4.350 -0.003 0.000 0.192 304 E C 2.197 178.829 176.600 0.055 0.000 0.986 304 E CA 0.712 57.143 56.400 0.051 0.000 0.849 304 E CB 0.079 29.837 29.700 0.097 0.000 0.797 304 E HN 0.449 nan 8.360 nan 0.000 0.482 305 A N 1.066 123.925 122.820 0.064 0.000 2.066 305 A HA -0.052 4.267 4.320 -0.003 0.000 0.218 305 A C 0.993 178.617 177.584 0.067 0.000 1.157 305 A CA 0.268 52.341 52.037 0.061 0.000 0.670 305 A CB -0.161 18.876 19.000 0.061 0.000 0.804 305 A HN 0.065 nan 8.150 nan 0.000 0.453 306 L N 1.137 122.393 121.223 0.055 0.000 2.529 306 L HA 0.077 4.415 4.340 -0.003 0.000 0.287 306 L C 1.301 178.185 176.870 0.024 0.000 1.241 306 L CA 0.455 55.323 54.840 0.047 0.000 0.857 306 L CB 0.226 42.277 42.059 -0.013 0.000 1.113 306 L HN 0.455 nan 8.230 nan 0.000 0.504 307 S N 2.465 118.183 115.700 0.030 0.000 2.669 307 S HA 0.255 4.723 4.470 -0.003 0.000 0.270 307 S C 1.333 175.889 174.600 -0.073 0.000 1.225 307 S CA -0.552 57.656 58.200 0.014 0.000 0.991 307 S CB 0.605 63.859 63.200 0.090 0.000 0.987 307 S HN 0.493 nan 8.310 nan 0.000 0.552 308 I N 1.139 121.663 120.570 -0.076 0.000 2.194 308 I HA -0.230 3.938 4.170 -0.003 0.000 0.246 308 I C 2.555 178.487 176.117 -0.310 0.000 1.093 308 I CA 1.771 62.952 61.300 -0.198 0.000 1.355 308 I CB -0.390 37.486 38.000 -0.207 0.000 1.046 308 I HN 0.750 nan 8.210 nan 0.000 0.413 309 H N 0.339 119.217 119.070 -0.320 0.000 2.319 309 H HA -0.154 4.401 4.556 -0.003 0.000 0.299 309 H C 2.110 177.076 175.328 -0.603 0.000 1.092 309 H CA 1.683 57.462 56.048 -0.448 0.000 1.302 309 H CB -0.224 29.098 29.762 -0.733 0.000 1.373 309 H HN 0.460 nan 8.280 nan 0.000 0.497 310 E N 0.606 120.481 120.200 -0.542 0.000 2.038 310 E HA -0.152 4.196 4.350 -0.003 0.000 0.195 310 E C 2.470 178.906 176.600 -0.274 0.000 1.000 310 E CA 0.470 56.637 56.400 -0.389 0.000 0.803 310 E CB -0.251 29.328 29.700 -0.202 0.000 0.750 310 E HN 0.202 nan 8.360 nan 0.000 0.448 311 L N 1.110 122.192 121.223 -0.236 0.000 1.990 311 L HA -0.189 4.150 4.340 -0.003 0.000 0.213 311 L C 2.523 179.245 176.870 -0.247 0.000 1.072 311 L CA 1.369 56.081 54.840 -0.213 0.000 0.755 311 L CB -1.181 40.754 42.059 -0.206 0.000 0.889 311 L HN 0.147 nan 8.230 nan 0.000 0.432 312 I N -0.801 119.580 120.570 -0.315 0.000 2.087 312 I HA -0.388 3.780 4.170 -0.003 0.000 0.240 312 I C 2.482 178.518 176.117 -0.135 0.000 1.054 312 I CA 1.612 62.743 61.300 -0.282 0.000 1.311 312 I CB -0.286 37.571 38.000 -0.239 0.000 1.024 312 I HN 0.173 nan 8.210 nan 0.000 0.402 313 I N -0.221 120.244 120.570 -0.174 0.000 2.208 313 I HA -0.308 3.860 4.170 -0.003 0.000 0.245 313 I C 2.381 178.402 176.117 -0.159 0.000 1.097 313 I CA 1.156 62.345 61.300 -0.184 0.000 1.363 313 I CB -0.233 37.539 38.000 -0.381 0.000 1.051 313 I HN 0.236 nan 8.210 nan 0.000 0.413 314 L N 0.619 121.738 121.223 -0.174 0.000 2.017 314 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 314 L C 2.592 179.397 176.870 -0.109 0.000 1.073 314 L CA 1.829 56.583 54.840 -0.142 0.000 0.745 314 L CB -0.726 41.247 42.059 -0.143 0.000 0.894 314 L HN 0.126 nan 8.230 nan 0.000 0.432 315 R N -0.550 119.892 120.500 -0.097 0.000 2.105 315 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 315 R C 2.243 178.524 176.300 -0.031 0.000 1.135 315 R CA 1.824 57.889 56.100 -0.059 0.000 0.967 315 R CB -0.395 29.889 30.300 -0.028 0.000 0.861 315 R HN 0.457 nan 8.270 nan 0.000 0.442 316 L N 0.102 121.318 121.223 -0.012 0.000 2.141 316 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 316 L C 2.356 179.224 176.870 -0.003 0.000 1.094 316 L CA 0.939 55.791 54.840 0.019 0.000 0.763 316 L CB -0.254 41.837 42.059 0.055 0.000 0.908 316 L HN 0.204 nan 8.230 nan 0.000 0.437 317 I N -0.239 120.308 120.570 -0.038 0.000 2.193 317 I HA -0.219 3.949 4.170 -0.003 0.000 0.240 317 I C 2.842 178.919 176.117 -0.065 0.000 1.084 317 I CA 1.049 62.325 61.300 -0.040 0.000 1.365 317 I CB -0.465 37.502 38.000 -0.055 0.000 1.064 317 I HN 0.147 nan 8.210 nan 0.000 0.410 318 A N 0.422 123.184 122.820 -0.096 0.000 1.873 318 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 318 A C 2.309 179.804 177.584 -0.147 0.000 1.193 318 A CA 2.221 54.174 52.037 -0.139 0.000 0.629 318 A CB -0.884 18.017 19.000 -0.165 0.000 0.826 318 A HN 0.490 nan 8.150 nan 0.000 0.447 319 E N -0.488 119.644 120.200 -0.114 0.000 2.130 319 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 319 E C 2.118 178.691 176.600 -0.044 0.000 0.998 319 E CA 1.222 57.570 56.400 -0.086 0.000 0.806 319 E CB -0.234 29.463 29.700 -0.005 0.000 0.738 319 E HN 0.588 nan 8.360 nan 0.000 0.459 320 A N 0.011 122.817 122.820 -0.023 0.000 1.929 320 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 320 A C 2.293 179.867 177.584 -0.017 0.000 1.176 320 A CA 1.645 53.684 52.037 0.004 0.000 0.628 320 A CB -0.592 18.426 19.000 0.030 0.000 0.816 320 A HN 0.301 nan 8.150 nan 0.000 0.444 321 T N 0.488 115.005 114.554 -0.062 0.000 2.643 321 T HA -0.138 4.210 4.350 -0.003 0.000 0.264 321 T C 1.710 176.363 174.700 -0.079 0.000 1.045 321 T CA 1.449 63.495 62.100 -0.091 0.000 1.155 321 T CB -0.466 68.320 68.868 -0.136 0.000 0.863 321 T HN 0.176 nan 8.240 nan 0.000 0.420 322 L N 1.501 122.653 121.223 -0.117 0.000 2.197 322 L HA -0.021 4.317 4.340 -0.003 0.000 0.215 322 L C 2.471 179.340 176.870 -0.003 0.000 1.095 322 L CA 1.520 56.290 54.840 -0.116 0.000 0.764 322 L CB -1.249 40.624 42.059 -0.311 0.000 0.897 322 L HN 0.452 nan 8.230 nan 0.000 0.436 323 G N -2.721 106.086 108.800 0.013 0.000 2.880 323 G HA2 0.322 4.281 3.960 -0.003 0.000 0.209 323 G HA3 0.322 4.281 3.960 -0.003 0.000 0.209 323 G C 1.169 176.102 174.900 0.055 0.000 1.157 323 G CA 0.514 45.648 45.100 0.056 0.000 0.779 323 G HN 0.632 nan 8.290 nan 0.000 0.539 324 G N -0.608 108.214 108.800 0.037 0.000 2.163 324 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.213 324 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.213 324 G C 0.301 175.231 174.900 0.050 0.000 0.991 324 G CA 0.134 45.260 45.100 0.043 0.000 0.653 324 G HN 0.343 nan 8.290 nan 0.000 0.518 325 M N 1.815 121.443 119.600 0.046 0.000 2.268 325 M HA 0.282 4.761 4.480 -0.003 0.000 0.340 325 M C 0.203 176.532 176.300 0.048 0.000 1.099 325 M CA -0.297 55.047 55.300 0.073 0.000 1.053 325 M CB 0.630 33.282 32.600 0.087 0.000 1.284 325 M HN 0.254 nan 8.290 nan 0.000 0.410 326 E N 3.361 123.575 120.200 0.024 0.000 2.414 326 E HA -0.071 4.278 4.350 -0.003 0.000 0.263 326 E C -1.009 175.672 176.600 0.135 0.000 1.000 326 E CA 0.707 57.031 56.400 -0.127 0.000 0.914 326 E CB 0.631 30.152 29.700 -0.297 0.000 0.948 326 E HN 0.491 nan 8.360 nan 0.000 0.444 327 W N 2.602 123.926 121.300 0.040 0.000 3.115 327 W HA -0.208 4.450 4.660 -0.003 0.000 0.452 327 W C -0.516 176.044 176.519 0.069 0.000 1.828 327 W CA -0.065 57.310 57.345 0.049 0.000 0.469 327 W CB -1.472 28.001 29.460 0.022 0.000 2.862 327 W HN 0.483 nan 8.180 nan 0.000 0.437 328 I N 3.276 124.012 120.570 0.277 0.000 2.440 328 I HA 0.269 4.437 4.170 -0.003 0.000 0.294 328 I C 0.925 177.200 176.117 0.264 0.000 0.995 328 I CA -0.384 61.053 61.300 0.229 0.000 1.306 328 I CB 0.779 38.883 38.000 0.173 0.000 1.407 328 I HN 0.284 nan 8.210 nan 0.000 0.501 329 N N 5.868 124.691 118.700 0.206 0.000 2.492 329 N HA 0.040 4.778 4.740 -0.003 0.000 0.262 329 N C 0.764 176.417 175.510 0.238 0.000 1.202 329 N CA 0.712 53.877 53.050 0.192 0.000 0.926 329 N CB 1.677 40.245 38.487 0.135 0.000 1.078 329 N HN 0.895 nan 8.380 nan 0.000 0.454 330 A N 4.650 127.640 122.820 0.284 0.000 1.873 330 A HA -0.222 4.097 4.320 -0.003 0.000 0.219 330 A C 2.027 179.729 177.584 0.198 0.000 1.269 330 A CA 2.513 54.750 52.037 0.333 0.000 0.671 330 A CB -1.749 17.450 19.000 0.332 0.000 0.842 330 A HN 0.843 nan 8.150 nan 0.000 0.460 331 G N -0.870 108.020 108.800 0.151 0.000 2.469 331 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.219 331 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.219 331 G C 1.591 176.544 174.900 0.090 0.000 1.150 331 G CA 1.119 46.281 45.100 0.104 0.000 0.763 331 G HN 0.478 nan 8.290 nan 0.000 0.561 332 L N -0.356 120.934 121.223 0.112 0.000 1.976 332 L HA -0.062 4.277 4.340 -0.003 0.000 0.209 332 L C 2.776 179.714 176.870 0.113 0.000 1.071 332 L CA 1.710 56.613 54.840 0.105 0.000 0.746 332 L CB -0.325 41.800 42.059 0.111 0.000 0.890 332 L HN 0.339 nan 8.230 nan 0.000 0.432 333 L N 0.292 121.600 121.223 0.142 0.000 2.012 333 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 333 L C 2.671 179.650 176.870 0.183 0.000 1.073 333 L CA 1.915 56.847 54.840 0.152 0.000 0.748 333 L CB -0.768 41.378 42.059 0.145 0.000 0.891 333 L HN 0.190 nan 8.230 nan 0.000 0.431 334 R N -0.062 120.509 120.500 0.119 0.000 2.119 334 R HA -0.229 4.110 4.340 -0.003 0.000 0.246 334 R C 2.337 178.656 176.300 0.030 0.000 1.146 334 R CA 2.191 58.234 56.100 -0.095 0.000 0.962 334 R CB -0.810 29.245 30.300 -0.408 0.000 0.863 334 R HN 0.663 nan 8.270 nan 0.000 0.442 335 Q N -0.450 119.378 119.800 0.048 0.000 2.030 335 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 335 Q C 2.091 178.128 176.000 0.061 0.000 0.986 335 Q CA 2.123 57.957 55.803 0.051 0.000 0.843 335 Q CB -0.063 28.710 28.738 0.058 0.000 0.904 335 Q HN 0.399 nan 8.270 nan 0.000 0.420 336 R N -0.811 119.747 120.500 0.095 0.000 2.148 336 R HA -0.126 4.212 4.340 -0.003 0.000 0.223 336 R C 2.093 178.476 176.300 0.138 0.000 1.088 336 R CA 0.984 57.144 56.100 0.100 0.000 0.985 336 R CB -0.337 30.028 30.300 0.107 0.000 0.880 336 R HN 0.355 nan 8.270 nan 0.000 0.451 337 Y N 2.500 122.832 120.300 0.054 0.000 2.133 337 Y HA -0.121 4.428 4.550 -0.003 0.000 0.287 337 Y C 1.881 177.819 175.900 0.063 0.000 1.134 337 Y CA 1.283 59.429 58.100 0.078 0.000 1.133 337 Y CB -0.293 38.256 38.460 0.149 0.000 0.987 337 Y HN -0.050 nan 8.280 nan 0.000 0.502 338 E N 0.088 120.133 120.200 -0.257 0.000 2.085 338 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 338 E C 1.769 178.272 176.600 -0.163 0.000 0.994 338 E CA 1.445 57.668 56.400 -0.294 0.000 0.801 338 E CB -0.126 29.498 29.700 -0.127 0.000 0.743 338 E HN 0.561 nan 8.360 nan 0.000 0.453 339 D N 0.260 120.617 120.400 -0.070 0.000 2.087 339 D HA -0.170 4.469 4.640 -0.003 0.000 0.192 339 D C 1.894 178.172 176.300 -0.038 0.000 0.993 339 D CA 1.564 55.541 54.000 -0.037 0.000 0.828 339 D CB -0.428 40.370 40.800 -0.003 0.000 0.968 339 D HN 0.190 nan 8.370 nan 0.000 0.448 340 A N 0.753 123.572 122.820 -0.000 0.000 1.930 340 A HA -0.127 4.191 4.320 -0.003 0.000 0.217 340 A C 2.365 179.996 177.584 0.078 0.000 1.175 340 A CA 1.901 53.972 52.037 0.057 0.000 0.627 340 A CB -0.479 18.632 19.000 0.186 0.000 0.815 340 A HN 0.225 nan 8.150 nan 0.000 0.443 341 S N -0.145 115.546 115.700 -0.015 0.000 2.382 341 S HA -0.139 4.329 4.470 -0.003 0.000 0.228 341 S C 1.774 176.355 174.600 -0.031 0.000 1.027 341 S CA 1.396 59.571 58.200 -0.041 0.000 0.991 341 S CB -0.463 62.602 63.200 -0.226 0.000 0.823 341 S HN 0.427 nan 8.310 nan 0.000 0.469 342 L N 1.614 122.803 121.223 -0.057 0.000 1.950 342 L HA -0.084 4.254 4.340 -0.003 0.000 0.210 342 L C 2.862 179.706 176.870 -0.043 0.000 1.079 342 L CA 2.054 56.867 54.840 -0.045 0.000 0.754 342 L CB -0.817 41.213 42.059 -0.050 0.000 0.889 342 L HN 0.487 nan 8.230 nan 0.000 0.433 343 T N -3.764 110.758 114.554 -0.055 0.000 3.113 343 T HA 0.052 4.400 4.350 -0.003 0.000 0.256 343 T C 1.331 175.961 174.700 -0.116 0.000 1.131 343 T CA 0.726 62.784 62.100 -0.070 0.000 1.074 343 T CB 0.039 68.870 68.868 -0.061 0.000 0.944 343 T HN 0.284 nan 8.240 nan 0.000 0.516 344 M N -1.513 117.989 119.600 -0.163 0.000 2.724 344 M HA 0.356 4.834 4.480 -0.003 0.000 0.231 344 M C 0.850 176.885 176.300 -0.442 0.000 1.568 344 M CA 0.340 55.423 55.300 -0.362 0.000 1.153 344 M CB 0.760 33.036 32.600 -0.539 0.000 1.345 344 M HN 0.156 nan 8.290 nan 0.000 0.555 345 Y N 0.689 120.955 120.300 -0.056 0.000 2.445 345 Y HA 0.213 4.761 4.550 -0.003 0.000 0.247 345 Y C 0.036 175.898 175.900 -0.062 0.000 1.129 345 Y CA -0.201 57.862 58.100 -0.062 0.000 1.251 345 Y CB -0.030 38.382 38.460 -0.080 0.000 1.176 345 Y HN 0.382 nan 8.280 nan 0.000 0.522 346 N N -1.286 117.441 118.700 0.045 0.000 2.747 346 N HA -0.164 4.575 4.740 -0.003 0.000 0.249 346 N C -1.123 174.398 175.510 0.019 0.000 1.107 346 N CA 0.554 53.614 53.050 0.016 0.000 0.707 346 N CB -2.263 36.228 38.487 0.007 0.000 1.054 346 N HN 0.067 nan 8.380 nan 0.000 0.555 347 V N -0.814 119.108 119.914 0.012 0.000 2.769 347 V HA 0.385 4.503 4.120 -0.003 0.000 0.312 347 V C 0.671 176.777 176.094 0.019 0.000 1.058 347 V CA -1.282 61.020 62.300 0.002 0.000 0.952 347 V CB 1.943 33.717 31.823 -0.082 0.000 1.019 347 V HN 0.200 nan 8.190 nan 0.000 0.445 348 K N 2.990 123.436 120.400 0.078 0.000 2.297 348 K HA 0.385 4.703 4.320 -0.003 0.000 0.286 348 K C -2.661 174.046 176.600 0.178 0.000 1.053 348 K CA -1.410 54.930 56.287 0.088 0.000 0.940 348 K CB 0.397 32.949 32.500 0.087 0.000 1.019 348 K HN 0.391 nan 8.250 nan 0.000 0.475 349 P HA 0.057 nan 4.420 nan 0.000 0.275 349 P C -0.637 176.799 177.300 0.226 0.000 1.276 349 P CA -0.345 62.794 63.100 0.066 0.000 0.782 349 P CB 0.476 32.040 31.700 -0.227 0.000 0.851 350 R N 2.376 123.083 120.500 0.346 0.000 2.679 350 R HA 0.262 4.600 4.340 -0.003 0.000 0.268 350 R C 1.368 177.816 176.300 0.248 0.000 1.044 350 R CA -0.014 56.212 56.100 0.210 0.000 1.105 350 R CB -0.494 29.866 30.300 0.101 0.000 0.989 350 R HN 0.504 nan 8.270 nan 0.000 0.447 351 G N 0.884 109.785 108.800 0.168 0.000 2.583 351 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.275 351 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.275 351 G C 0.340 175.379 174.900 0.233 0.000 1.342 351 G CA -0.270 44.954 45.100 0.207 0.000 1.030 351 G HN 0.539 nan 8.290 nan 0.000 0.520 352 Y N -0.093 120.217 120.300 0.016 0.000 2.097 352 Y HA -0.140 4.409 4.550 -0.003 0.000 0.282 352 Y C 3.476 179.437 175.900 0.102 0.000 1.152 352 Y CA 1.986 60.093 58.100 0.010 0.000 1.136 352 Y CB -1.013 37.484 38.460 0.062 0.000 0.975 352 Y HN 0.418 nan 8.280 nan 0.000 0.498 353 T N -0.352 114.358 114.554 0.260 0.000 2.653 353 T HA -0.331 4.017 4.350 -0.003 0.000 0.268 353 T C 1.847 176.573 174.700 0.044 0.000 1.035 353 T CA 2.048 64.246 62.100 0.164 0.000 1.154 353 T CB -0.349 68.572 68.868 0.088 0.000 0.862 353 T HN 0.234 nan 8.240 nan 0.000 0.441 354 Q N -0.301 119.475 119.800 -0.040 0.000 2.187 354 Q HA 0.013 4.352 4.340 -0.003 0.000 0.199 354 Q C 1.884 177.607 176.000 -0.461 0.000 0.957 354 Q CA 1.102 56.735 55.803 -0.283 0.000 0.857 354 Q CB -0.479 28.093 28.738 -0.277 0.000 0.929 354 Q HN 0.749 nan 8.270 nan 0.000 0.453 355 Y N -0.380 119.756 120.300 -0.274 0.000 2.200 355 Y HA -0.196 4.352 4.550 -0.003 0.000 0.290 355 Y C 1.719 177.484 175.900 -0.225 0.000 1.137 355 Y CA 2.184 60.172 58.100 -0.186 0.000 1.163 355 Y CB -0.197 38.094 38.460 -0.281 0.000 0.988 355 Y HN 0.334 nan 8.280 nan 0.000 0.518 356 H N -0.362 118.711 119.070 0.005 0.000 2.421 356 H HA -0.132 4.422 4.556 -0.003 0.000 0.298 356 H C 2.141 177.405 175.328 -0.108 0.000 1.087 356 H CA 1.680 57.700 56.048 -0.047 0.000 1.330 356 H CB -0.063 29.736 29.762 0.061 0.000 1.388 356 H HN 0.359 nan 8.280 nan 0.000 0.526 357 I N 0.011 120.541 120.570 -0.066 0.000 2.113 357 I HA -0.348 3.820 4.170 -0.003 0.000 0.238 357 I C 1.638 177.710 176.117 -0.076 0.000 1.070 357 I CA 1.431 62.656 61.300 -0.125 0.000 1.332 357 I CB -0.532 37.316 38.000 -0.255 0.000 1.044 357 I HN 0.324 nan 8.210 nan 0.000 0.402 358 Y N 0.842 121.074 120.300 -0.113 0.000 2.029 358 Y HA -0.366 4.182 4.550 -0.003 0.000 0.269 358 Y C 2.601 178.377 175.900 -0.206 0.000 1.201 358 Y CA 1.301 59.302 58.100 -0.165 0.000 1.115 358 Y CB -0.670 37.597 38.460 -0.322 0.000 0.945 358 Y HN 0.122 nan 8.280 nan 0.000 0.497 359 L N -0.139 120.971 121.223 -0.188 0.000 2.042 359 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 359 L C 2.484 179.341 176.870 -0.022 0.000 1.076 359 L CA 1.723 56.402 54.840 -0.268 0.000 0.749 359 L CB -0.560 41.231 42.059 -0.446 0.000 0.893 359 L HN 0.186 nan 8.230 nan 0.000 0.432 360 K N -0.455 119.975 120.400 0.051 0.000 2.057 360 K HA -0.211 4.107 4.320 -0.003 0.000 0.206 360 K C 2.174 178.843 176.600 0.115 0.000 1.050 360 K CA 1.508 57.854 56.287 0.098 0.000 0.935 360 K CB -0.460 32.089 32.500 0.082 0.000 0.715 360 K HN 0.331 nan 8.250 nan 0.000 0.439 361 H N 0.029 119.102 119.070 0.005 0.000 2.321 361 H HA -0.083 4.471 4.556 -0.003 0.000 0.300 361 H C 1.877 177.209 175.328 0.005 0.000 1.087 361 H CA 1.891 57.946 56.048 0.010 0.000 1.319 361 H CB 0.082 29.858 29.762 0.024 0.000 1.379 361 H HN 0.159 nan 8.280 nan 0.000 0.501 362 L N -0.006 121.167 121.223 -0.083 0.000 2.079 362 L HA -0.184 4.154 4.340 -0.003 0.000 0.210 362 L C 2.756 179.579 176.870 -0.078 0.000 1.081 362 L CA 1.565 56.315 54.840 -0.149 0.000 0.752 362 L CB -0.575 41.403 42.059 -0.135 0.000 0.896 362 L HN 0.274 nan 8.230 nan 0.000 0.433 363 T N -0.908 113.648 114.554 0.003 0.000 2.643 363 T HA -0.181 4.167 4.350 -0.003 0.000 0.264 363 T C 2.144 176.858 174.700 0.023 0.000 1.045 363 T CA 1.797 63.928 62.100 0.051 0.000 1.155 363 T CB -0.200 68.735 68.868 0.112 0.000 0.863 363 T HN 0.296 nan 8.240 nan 0.000 0.420 364 S N 1.600 117.315 115.700 0.025 0.000 2.374 364 S HA -0.028 4.440 4.470 -0.003 0.000 0.227 364 S C 1.995 176.587 174.600 -0.013 0.000 1.037 364 S CA 0.961 59.177 58.200 0.027 0.000 1.024 364 S CB -0.561 62.688 63.200 0.081 0.000 0.861 364 S HN 0.348 nan 8.310 nan 0.000 0.456 365 L N 0.727 121.897 121.223 -0.089 0.000 2.362 365 L HA 0.027 4.365 4.340 -0.003 0.000 0.219 365 L C 1.724 178.571 176.870 -0.039 0.000 1.134 365 L CA 0.622 55.398 54.840 -0.106 0.000 0.807 365 L CB -0.742 41.176 42.059 -0.235 0.000 0.927 365 L HN 0.558 nan 8.230 nan 0.000 0.447 366 G N -0.517 108.276 108.800 -0.011 0.000 2.149 366 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.235 366 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.235 366 G C 0.575 175.536 174.900 0.102 0.000 1.018 366 G CA 0.347 45.468 45.100 0.035 0.000 0.728 366 G HN 0.338 nan 8.290 nan 0.000 0.508 367 L N -0.932 120.312 121.223 0.035 0.000 2.425 367 L HA 0.422 4.760 4.340 -0.003 0.000 0.215 367 L C 1.479 178.344 176.870 -0.009 0.000 1.065 367 L CA 0.885 55.728 54.840 0.005 0.000 0.842 367 L CB 0.110 42.134 42.059 -0.058 0.000 1.033 367 L HN 0.468 nan 8.230 nan 0.000 0.474 368 V N -4.094 115.829 119.914 0.016 0.000 3.046 368 V HA 0.596 4.714 4.120 -0.003 0.000 0.316 368 V C -1.563 174.594 176.094 0.104 0.000 1.104 368 V CA -0.842 61.490 62.300 0.053 0.000 1.006 368 V CB 2.402 34.269 31.823 0.073 0.000 1.058 368 V HN -0.064 nan 8.190 nan 0.000 0.440 369 D N 2.053 122.528 120.400 0.125 0.000 2.375 369 D HA 0.689 5.327 4.640 -0.003 0.000 0.247 369 D C -0.149 176.215 176.300 0.106 0.000 1.061 369 D CA 0.035 54.104 54.000 0.114 0.000 0.834 369 D CB 2.045 42.898 40.800 0.088 0.000 1.247 369 D HN 1.084 nan 8.370 nan 0.000 0.489 370 A N 2.164 124.994 122.820 0.017 0.000 2.304 370 A HA 0.514 4.832 4.320 -0.003 0.000 0.301 370 A C 0.032 177.532 177.584 -0.141 0.000 1.132 370 A CA -0.514 51.361 52.037 -0.269 0.000 0.819 370 A CB 0.830 19.721 19.000 -0.182 0.000 1.094 370 A HN 0.415 nan 8.150 nan 0.000 0.492 371 K N 2.616 122.892 120.400 -0.207 0.000 2.376 371 K HA 0.534 4.852 4.320 -0.003 0.000 0.257 371 K C -2.243 174.279 176.600 -0.130 0.000 0.939 371 K CA -1.770 54.452 56.287 -0.108 0.000 0.809 371 K CB 1.658 34.099 32.500 -0.098 0.000 1.121 371 K HN 0.324 nan 8.250 nan 0.000 0.425 372 P HA -0.162 nan 4.420 nan 0.000 0.213 372 P C -0.377 176.870 177.300 -0.090 0.000 1.170 372 P CA 0.907 63.962 63.100 -0.076 0.000 0.902 372 P CB 0.199 31.866 31.700 -0.054 0.000 0.789 382 T N 2.690 117.279 114.554 0.059 0.000 2.913 382 T HA 0.724 5.073 4.350 -0.003 0.000 0.287 382 T C -0.656 174.013 174.700 -0.052 0.000 1.008 382 T CA -0.406 61.665 62.100 -0.048 0.000 1.067 382 T CB 0.103 68.889 68.868 -0.137 0.000 0.996 382 T HN 0.193 nan 8.240 nan 0.000 0.513 383 L N 3.642 124.791 121.223 -0.122 0.000 2.325 383 L HA 0.606 4.944 4.340 -0.003 0.000 0.279 383 L C -0.784 176.036 176.870 -0.083 0.000 1.054 383 L CA -0.665 54.197 54.840 0.037 0.000 0.804 383 L CB 0.764 42.874 42.059 0.084 0.000 1.200 383 L HN 0.526 nan 8.230 nan 0.000 0.436 384 F N 1.300 121.395 119.950 0.241 0.000 2.507 384 F HA 0.664 5.189 4.527 -0.003 0.000 0.325 384 F C 0.180 176.029 175.800 0.083 0.000 1.116 384 F CA -0.658 57.436 58.000 0.158 0.000 0.930 384 F CB 1.779 40.826 39.000 0.078 0.000 1.146 384 F HN 0.469 nan 8.300 nan 0.000 0.447 385 R N 1.833 122.407 120.500 0.123 0.000 2.912 385 R HA 0.807 5.145 4.340 -0.003 0.000 0.262 385 R C -1.771 174.477 176.300 -0.088 0.000 1.057 385 R CA -1.234 54.775 56.100 -0.152 0.000 0.981 385 R CB 1.504 31.416 30.300 -0.647 0.000 1.201 385 R HN 0.558 nan 8.270 nan 0.000 0.484 386 L N 1.632 122.765 121.223 -0.150 0.000 2.367 386 L HA 0.360 4.698 4.340 -0.003 0.000 0.275 386 L C -0.012 176.779 176.870 -0.133 0.000 1.129 386 L CA 0.191 54.955 54.840 -0.127 0.000 0.839 386 L CB 1.030 42.998 42.059 -0.152 0.000 1.133 386 L HN 0.908 nan 8.230 nan 0.000 0.453 387 A N 7.615 130.391 122.820 -0.073 0.000 2.603 387 A HA 0.118 4.436 4.320 -0.003 0.000 0.235 387 A C -1.369 176.184 177.584 -0.051 0.000 1.035 387 A CA -0.198 51.835 52.037 -0.006 0.000 0.755 387 A CB -0.635 18.441 19.000 0.126 0.000 0.954 387 A HN 0.794 nan 8.150 nan 0.000 0.511 388 P HA -0.237 nan 4.420 nan 0.000 0.219 388 P C 1.038 178.341 177.300 0.005 0.000 1.146 388 P CA 1.976 65.059 63.100 -0.028 0.000 0.808 388 P CB -0.261 31.440 31.700 0.002 0.000 0.779 389 H N 1.601 120.642 119.070 -0.049 0.000 2.256 389 H HA -0.051 4.503 4.556 -0.003 0.000 0.301 389 H C 1.034 176.339 175.328 -0.037 0.000 1.062 389 H CA 0.363 56.391 56.048 -0.035 0.000 1.283 389 H CB -1.716 28.032 29.762 -0.024 0.000 1.379 389 H HN -0.044 nan 8.280 nan 0.000 0.493 390 L N 1.130 121.981 121.223 -0.619 0.000 2.482 390 L HA 0.319 4.658 4.340 -0.003 0.000 0.273 390 L C -2.487 174.252 176.870 -0.218 0.000 1.228 390 L CA -1.932 52.687 54.840 -0.368 0.000 0.827 390 L CB -0.979 40.814 42.059 -0.442 0.000 1.099 390 L HN 0.120 nan 8.230 nan 0.000 0.494 391 P HA 0.367 nan 4.420 nan 0.000 0.292 391 P C 0.058 177.275 177.300 -0.139 0.000 1.287 391 P CA -0.463 62.567 63.100 -0.117 0.000 0.800 391 P CB 1.556 33.211 31.700 -0.076 0.000 0.945 392 A N 2.838 125.568 122.820 -0.151 0.000 1.978 392 A HA -0.224 4.095 4.320 -0.003 0.000 0.220 392 A C 1.959 179.398 177.584 -0.242 0.000 1.170 392 A CA 1.800 53.722 52.037 -0.192 0.000 0.636 392 A CB -1.077 17.807 19.000 -0.192 0.000 0.810 392 A HN 0.579 nan 8.150 nan 0.000 0.448 393 D N -0.290 119.994 120.400 -0.193 0.000 2.095 393 D HA -0.196 4.442 4.640 -0.003 0.000 0.192 393 D C 2.126 178.349 176.300 -0.128 0.000 0.990 393 D CA 1.215 55.107 54.000 -0.180 0.000 0.836 393 D CB -0.306 40.477 40.800 -0.030 0.000 0.979 393 D HN 0.243 nan 8.370 nan 0.000 0.447 394 R N 0.065 120.521 120.500 -0.074 0.000 2.105 394 R HA -0.147 4.191 4.340 -0.003 0.000 0.239 394 R C 2.587 178.848 176.300 -0.065 0.000 1.135 394 R CA 0.589 56.662 56.100 -0.045 0.000 0.967 394 R CB -0.886 29.392 30.300 -0.036 0.000 0.861 394 R HN 0.305 nan 8.270 nan 0.000 0.442 395 L N 0.967 122.130 121.223 -0.101 0.000 2.012 395 L HA -0.151 4.188 4.340 -0.003 0.000 0.210 395 L C 2.159 178.973 176.870 -0.093 0.000 1.073 395 L CA 1.624 56.403 54.840 -0.103 0.000 0.748 395 L CB -0.249 41.732 42.059 -0.130 0.000 0.891 395 L HN 0.126 nan 8.230 nan 0.000 0.431 396 I N -0.563 119.938 120.570 -0.116 0.000 2.567 396 I HA -0.208 3.960 4.170 -0.003 0.000 0.257 396 I C 2.255 178.357 176.117 -0.024 0.000 1.184 396 I CA 0.659 61.909 61.300 -0.083 0.000 1.451 396 I CB -0.510 37.411 38.000 -0.132 0.000 1.089 396 I HN 0.392 nan 8.210 nan 0.000 0.441 397 E N 0.734 120.925 120.200 -0.016 0.000 2.006 397 E HA -0.169 4.179 4.350 -0.003 0.000 0.192 397 E C 2.429 179.017 176.600 -0.020 0.000 0.993 397 E CA 1.172 57.571 56.400 -0.001 0.000 0.808 397 E CB -0.484 29.220 29.700 0.006 0.000 0.764 397 E HN 0.281 nan 8.360 nan 0.000 0.449 398 V N 1.637 121.533 119.914 -0.031 0.000 2.392 398 V HA -0.200 3.919 4.120 -0.003 0.000 0.249 398 V C 2.482 178.552 176.094 -0.040 0.000 1.059 398 V CA 1.297 63.576 62.300 -0.036 0.000 1.051 398 V CB -0.263 31.536 31.823 -0.040 0.000 0.658 398 V HN 0.072 nan 8.190 nan 0.000 0.455 399 V N -0.369 119.517 119.914 -0.047 0.000 2.970 399 V HA -0.162 3.957 4.120 -0.003 0.000 0.260 399 V C 2.097 178.169 176.094 -0.037 0.000 1.100 399 V CA 1.659 63.927 62.300 -0.054 0.000 1.122 399 V CB -0.528 31.252 31.823 -0.072 0.000 0.721 399 V HN 0.562 nan 8.190 nan 0.000 0.483 400 D N 0.108 120.497 120.400 -0.017 0.000 2.110 400 D HA -0.087 4.551 4.640 -0.003 0.000 0.202 400 D C 2.084 178.382 176.300 -0.002 0.000 0.975 400 D CA 1.069 55.071 54.000 0.003 0.000 0.839 400 D CB -0.217 40.585 40.800 0.004 0.000 0.996 400 D HN 0.366 nan 8.370 nan 0.000 0.464 401 N N 0.356 119.047 118.700 -0.016 0.000 2.331 401 N HA -0.032 4.706 4.740 -0.003 0.000 0.180 401 N C 1.990 177.492 175.510 -0.013 0.000 1.019 401 N CA 0.258 53.300 53.050 -0.012 0.000 0.881 401 N CB 0.304 38.782 38.487 -0.016 0.000 0.972 401 N HN 0.180 nan 8.380 nan 0.000 0.435 402 I N 0.771 121.327 120.570 -0.023 0.000 2.315 402 I HA -0.206 3.962 4.170 -0.003 0.000 0.248 402 I C 2.240 178.338 176.117 -0.031 0.000 1.117 402 I CA 0.724 62.008 61.300 -0.027 0.000 1.404 402 I CB -0.079 37.901 38.000 -0.034 0.000 1.071 402 I HN 0.073 nan 8.210 nan 0.000 0.419 403 I N 0.283 120.829 120.570 -0.041 0.000 2.208 403 I HA -0.331 3.837 4.170 -0.003 0.000 0.245 403 I C 2.742 178.852 176.117 -0.012 0.000 1.097 403 I CA 1.501 62.764 61.300 -0.062 0.000 1.363 403 I CB -0.169 37.776 38.000 -0.090 0.000 1.051 403 I HN 0.315 nan 8.210 nan 0.000 0.413 404 Q N 0.068 119.882 119.800 0.023 0.000 2.050 404 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 404 Q C 2.384 178.397 176.000 0.023 0.000 0.980 404 Q CA 1.841 57.668 55.803 0.041 0.000 0.840 404 Q CB -0.277 28.484 28.738 0.039 0.000 0.898 404 Q HN 0.611 nan 8.270 nan 0.000 0.424 405 A N 1.247 124.073 122.820 0.010 0.000 1.940 405 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 405 A C 1.996 179.583 177.584 0.006 0.000 1.176 405 A CA 1.522 53.564 52.037 0.008 0.000 0.631 405 A CB -0.308 18.694 19.000 0.004 0.000 0.814 405 A HN 0.184 nan 8.150 nan 0.000 0.446 406 K N -1.217 119.182 120.400 -0.002 0.000 2.296 406 K HA 0.128 4.446 4.320 -0.003 0.000 0.200 406 K C 0.667 177.266 176.600 -0.002 0.000 1.048 406 K CA 0.403 56.687 56.287 -0.005 0.000 0.966 406 K CB -0.022 32.466 32.500 -0.020 0.000 0.754 406 K HN 0.378 nan 8.250 nan 0.000 0.466 407 M N 0.151 119.754 119.600 0.005 0.000 2.866 407 M HA 0.095 4.573 4.480 -0.003 0.000 0.231 407 M C 0.315 176.629 176.300 0.024 0.000 1.302 407 M CA 0.244 55.558 55.300 0.022 0.000 1.083 407 M CB 0.466 33.101 32.600 0.058 0.000 1.499 407 M HN 0.052 nan 8.290 nan 0.000 0.451 408 A N -1.986 120.844 122.820 0.017 0.000 2.577 408 A HA 0.207 4.525 4.320 -0.003 0.000 0.195 408 A C 1.552 179.144 177.584 0.014 0.000 1.407 408 A CA -0.074 51.972 52.037 0.016 0.000 1.056 408 A CB 0.141 19.151 19.000 0.016 0.000 1.165 408 A HN 0.286 nan 8.150 nan 0.000 0.472 409 S N -0.352 115.356 115.700 0.013 0.000 2.371 409 S HA 0.500 4.968 4.470 -0.003 0.000 0.219 409 S C 1.026 175.636 174.600 0.016 0.000 1.040 409 S CA 1.154 59.363 58.200 0.014 0.000 0.958 409 S CB 0.385 63.593 63.200 0.014 0.000 0.860 409 S HN 1.532 nan 8.310 nan 0.000 0.487 410 G N 0.000 108.810 108.800 0.017 0.000 5.446 410 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 410 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 410 G CA 0.000 nan 45.100 nan 0.000 0.502 410 G HN 0.000 nan 8.290 nan 0.000 0.925