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 3obk_1_G DATA FIRST_RESID 5 DATA SEQUENCE GPLDNNNYGE VWLPIQARPR RNRKNRAVRQ LVQENLVKPS SLIYPLFVHD DATA SEQUENCE EETSVPIPSM PGQSRLSMED LLKEVGEARS YGIKAFMLFP KVDDELKSVM DATA SEQUENCE AEESYNPDGL LPRAIMALKE AFPDVLLLAD VALDPYSSMG HDGVVDEQSG DATA SEQUENCE KIVNDLTVHQ LCKQAITLAR AGADMVCPSD MMDGRVSAIR ESLDMEGCTD DATA SEQUENCE TSILAYSCKY ASSFYGPFRD ALDSHMVGGT DKKTYQMDPS NSREAEREAE DATA SEQUENCE ADASEGADML MVKPGLPYLD VLAKIREKSK LPMVAYHVSG EYAMLKAAAE DATA SEQUENCE KGYISEKDTV LEVLKSFRRA GADAVATYYA KEAAKWMVED MKGTQKFTEP DATA SEQUENCE CY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.867 174.900 -0.056 0.000 0.946 5 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 6 P HA 0.266 nan 4.420 nan 0.000 0.221 6 P C 0.617 177.844 177.300 -0.122 0.000 1.155 6 P CA 0.353 63.399 63.100 -0.089 0.000 0.812 6 P CB 0.262 31.917 31.700 -0.076 0.000 0.801 7 L N 0.626 121.794 121.223 -0.092 0.000 2.371 7 L HA 0.252 4.593 4.340 0.000 0.000 0.272 7 L C 0.725 177.542 176.870 -0.088 0.000 1.124 7 L CA -0.042 54.742 54.840 -0.094 0.000 0.816 7 L CB 0.476 42.512 42.059 -0.039 0.000 1.129 7 L HN 0.038 nan 8.230 nan 0.000 0.448 8 D N 1.309 121.645 120.400 -0.106 0.000 2.654 8 D HA 0.371 5.011 4.640 0.000 0.000 0.255 8 D C -1.168 175.206 176.300 0.125 0.000 1.101 8 D CA -0.594 53.385 54.000 -0.035 0.000 1.116 8 D CB 1.890 42.586 40.800 -0.173 0.000 1.348 8 D HN 0.512 nan 8.370 nan 0.000 0.609 9 N N 0.550 119.374 118.700 0.206 0.000 2.314 9 N HA 0.222 4.962 4.740 0.000 0.000 0.294 9 N C -0.366 175.334 175.510 0.316 0.000 1.029 9 N CA -0.806 52.383 53.050 0.233 0.000 0.845 9 N CB 1.467 40.029 38.487 0.125 0.000 1.321 9 N HN 0.369 nan 8.380 nan 0.000 0.481 10 N N 1.213 120.053 118.700 0.234 0.000 2.322 10 N HA 0.116 4.856 4.740 0.000 0.000 0.270 10 N C 0.365 175.816 175.510 -0.098 0.000 1.286 10 N CA -0.183 52.850 53.050 -0.027 0.000 0.948 10 N CB 0.199 38.522 38.487 -0.274 0.000 1.164 10 N HN 0.322 nan 8.380 nan 0.000 0.551 11 N N -1.406 117.125 118.700 -0.282 0.000 2.348 11 N HA -0.136 4.604 4.740 0.000 0.000 0.185 11 N C -0.049 175.169 175.510 -0.486 0.000 1.019 11 N CA 1.061 53.866 53.050 -0.408 0.000 0.880 11 N CB -0.425 37.709 38.487 -0.588 0.000 0.965 11 N HN 0.529 nan 8.380 nan 0.000 0.437 12 Y N -0.629 119.644 120.300 -0.045 0.000 2.625 12 Y HA 0.356 4.906 4.550 0.000 0.000 0.285 12 Y C 1.527 177.424 175.900 -0.005 0.000 1.168 12 Y CA -0.541 57.544 58.100 -0.026 0.000 1.250 12 Y CB -0.143 38.296 38.460 -0.035 0.000 1.130 12 Y HN -0.015 nan 8.280 nan 0.000 0.526 13 G N 0.596 109.446 108.800 0.082 0.000 2.258 13 G HA2 -0.325 3.635 3.960 0.000 0.000 0.274 13 G HA3 -0.325 3.635 3.960 0.000 0.000 0.274 13 G C 0.024 174.983 174.900 0.097 0.000 1.021 13 G CA 0.276 45.425 45.100 0.081 0.000 0.798 13 G HN 0.479 nan 8.290 nan 0.000 0.507 14 E N -0.761 119.508 120.200 0.116 0.000 2.313 14 E HA 0.452 4.802 4.350 0.000 0.000 0.272 14 E C 0.737 177.422 176.600 0.143 0.000 1.038 14 E CA -0.963 55.504 56.400 0.111 0.000 0.863 14 E CB 1.751 31.514 29.700 0.105 0.000 1.060 14 E HN 0.073 nan 8.360 nan 0.000 0.402 15 V N 2.771 122.761 119.914 0.126 0.000 2.694 15 V HA -0.072 4.049 4.120 0.000 0.000 0.306 15 V C -0.598 175.642 176.094 0.243 0.000 1.054 15 V CA 0.611 62.998 62.300 0.145 0.000 1.161 15 V CB -0.166 31.711 31.823 0.090 0.000 0.916 15 V HN 0.627 nan 8.190 nan 0.000 0.490 16 W N 7.072 128.379 121.300 0.012 0.000 3.132 16 W HA 0.560 5.220 4.660 0.000 0.000 0.337 16 W C -1.673 174.850 176.519 0.005 0.000 1.082 16 W CA -1.512 55.839 57.345 0.011 0.000 1.242 16 W CB 1.442 30.909 29.460 0.012 0.000 1.354 16 W HN 0.432 nan 8.180 nan 0.000 0.461 17 L N 10.314 131.462 121.223 -0.125 0.000 2.268 17 L HA 0.561 4.901 4.340 0.000 0.000 0.289 17 L C -1.688 174.876 176.870 -0.509 0.000 1.064 17 L CA -2.264 52.401 54.840 -0.292 0.000 0.824 17 L CB 0.792 42.796 42.059 -0.091 0.000 1.202 17 L HN 0.292 nan 8.230 nan 0.000 0.433 18 P HA 0.038 nan 4.420 nan 0.000 0.269 18 P C 0.526 177.690 177.300 -0.225 0.000 1.461 18 P CA 0.065 62.689 63.100 -0.793 0.000 0.809 18 P CB -0.347 30.748 31.700 -1.008 0.000 1.503 19 I N 0.407 120.901 120.570 -0.126 0.000 2.752 19 I HA -0.134 4.036 4.170 0.000 0.000 0.289 19 I C 1.540 177.685 176.117 0.047 0.000 1.197 19 I CA 0.370 61.652 61.300 -0.030 0.000 1.432 19 I CB 0.775 38.763 38.000 -0.019 0.000 1.359 19 I HN 0.009 nan 8.210 nan 0.000 0.571 20 Q N 5.705 125.529 119.800 0.040 0.000 2.061 20 Q HA 0.109 4.449 4.340 0.000 0.000 0.195 20 Q C 0.611 176.642 176.000 0.052 0.000 0.967 20 Q CA 0.901 56.741 55.803 0.062 0.000 0.829 20 Q CB -0.051 28.713 28.738 0.044 0.000 0.900 20 Q HN 0.818 nan 8.270 nan 0.000 0.450 21 A N 1.582 124.422 122.820 0.033 0.000 2.366 21 A HA 0.327 4.647 4.320 0.000 0.000 0.272 21 A C -0.395 177.206 177.584 0.029 0.000 1.135 21 A CA -0.048 52.005 52.037 0.027 0.000 0.804 21 A CB 0.224 19.233 19.000 0.016 0.000 1.064 21 A HN 0.190 nan 8.150 nan 0.000 0.499 22 R N 3.276 123.793 120.500 0.030 0.000 2.487 22 R HA 0.244 4.585 4.340 0.000 0.000 0.288 22 R C -2.331 173.981 176.300 0.020 0.000 1.394 22 R CA -1.409 54.709 56.100 0.029 0.000 1.155 22 R CB 1.378 31.703 30.300 0.041 0.000 1.156 22 R HN 0.461 nan 8.270 nan 0.000 0.553 23 P HA -0.151 nan 4.420 nan 0.000 0.218 23 P C 0.846 178.151 177.300 0.008 0.000 1.146 23 P CA 1.056 64.161 63.100 0.009 0.000 0.813 23 P CB 0.255 31.957 31.700 0.004 0.000 0.778 24 R N -0.653 119.854 120.500 0.010 0.000 2.152 24 R HA -0.069 4.271 4.340 0.000 0.000 0.232 24 R C 2.286 178.592 176.300 0.010 0.000 1.117 24 R CA 0.910 57.015 56.100 0.009 0.000 0.981 24 R CB -0.317 29.990 30.300 0.012 0.000 0.870 24 R HN 0.257 nan 8.270 nan 0.000 0.451 25 R N 0.331 120.839 120.500 0.013 0.000 2.120 25 R HA -0.066 4.274 4.340 0.000 0.000 0.234 25 R C 1.025 177.329 176.300 0.008 0.000 1.123 25 R CA 1.019 57.127 56.100 0.012 0.000 0.975 25 R CB -0.150 30.159 30.300 0.015 0.000 0.866 25 R HN 0.190 nan 8.270 nan 0.000 0.446 26 N N 0.462 119.166 118.700 0.007 0.000 2.434 26 N HA -0.004 4.736 4.740 0.000 0.000 0.196 26 N C 0.541 176.053 175.510 0.002 0.000 1.183 26 N CA 0.534 53.587 53.050 0.004 0.000 0.849 26 N CB 0.361 38.850 38.487 0.003 0.000 0.992 26 N HN 0.200 nan 8.380 nan 0.000 0.460 27 R N -0.620 119.882 120.500 0.002 0.000 2.509 27 R HA 0.224 4.564 4.340 0.000 0.000 0.297 27 R C 1.263 177.563 176.300 0.001 0.000 0.951 27 R CA -0.165 55.935 56.100 0.000 0.000 1.103 27 R CB 0.524 30.823 30.300 -0.001 0.000 1.283 27 R HN 0.001 nan 8.270 nan 0.000 0.534 28 K N 1.439 121.841 120.400 0.003 0.000 2.144 28 K HA -0.197 4.124 4.320 0.000 0.000 0.209 28 K C 0.175 176.775 176.600 0.001 0.000 1.047 28 K CA 2.034 58.322 56.287 0.002 0.000 0.927 28 K CB -0.078 32.424 32.500 0.003 0.000 0.716 28 K HN 0.291 nan 8.250 nan 0.000 0.454 29 N N -3.628 115.073 118.700 0.001 0.000 3.185 29 N HA 0.066 4.806 4.740 0.000 0.000 0.238 29 N C -0.151 175.361 175.510 0.003 0.000 1.451 29 N CA -0.841 52.210 53.050 0.001 0.000 0.888 29 N CB 0.639 39.127 38.487 0.002 0.000 1.413 29 N HN -0.226 nan 8.380 nan 0.000 0.511 30 R N -0.102 120.401 120.500 0.005 0.000 2.103 30 R HA -0.103 4.237 4.340 0.000 0.000 0.242 30 R C 1.661 177.966 176.300 0.008 0.000 1.142 30 R CA 2.407 58.512 56.100 0.008 0.000 0.960 30 R CB -0.751 29.557 30.300 0.013 0.000 0.858 30 R HN 0.688 nan 8.270 nan 0.000 0.439 31 A N -0.094 122.730 122.820 0.007 0.000 1.877 31 A HA -0.119 4.201 4.320 0.000 0.000 0.216 31 A C 2.275 179.861 177.584 0.005 0.000 1.186 31 A CA 1.783 53.823 52.037 0.006 0.000 0.620 31 A CB -0.650 18.353 19.000 0.005 0.000 0.822 31 A HN 0.223 nan 8.150 nan 0.000 0.443 32 V N 0.203 120.120 119.914 0.004 0.000 2.343 32 V HA -0.284 3.837 4.120 0.000 0.000 0.247 32 V C 2.595 178.691 176.094 0.003 0.000 1.051 32 V CA 2.237 64.539 62.300 0.003 0.000 1.036 32 V CB -0.935 30.890 31.823 0.003 0.000 0.654 32 V HN 0.512 nan 8.190 nan 0.000 0.451 33 R N -0.270 120.232 120.500 0.003 0.000 2.120 33 R HA -0.158 4.182 4.340 0.000 0.000 0.234 33 R C 2.370 178.672 176.300 0.004 0.000 1.123 33 R CA 1.385 57.487 56.100 0.003 0.000 0.975 33 R CB -0.289 30.012 30.300 0.003 0.000 0.866 33 R HN 0.620 nan 8.270 nan 0.000 0.446 34 Q N 0.373 120.176 119.800 0.006 0.000 2.172 34 Q HA -0.023 4.318 4.340 0.000 0.000 0.200 34 Q C 2.170 178.172 176.000 0.002 0.000 0.964 34 Q CA 0.764 56.571 55.803 0.006 0.000 0.855 34 Q CB 0.089 28.832 28.738 0.009 0.000 0.918 34 Q HN 0.351 nan 8.270 nan 0.000 0.444 35 L N 0.282 121.506 121.223 0.002 0.000 2.131 35 L HA -0.121 4.219 4.340 0.000 0.000 0.210 35 L C 2.094 178.963 176.870 -0.002 0.000 1.092 35 L CA 0.964 55.804 54.840 -0.000 0.000 0.759 35 L CB -0.097 41.963 42.059 0.001 0.000 0.903 35 L HN 0.225 nan 8.230 nan 0.000 0.435 36 V N -4.002 115.911 119.914 -0.001 0.000 3.578 36 V HA 0.096 4.216 4.120 0.000 0.000 0.290 36 V C 0.980 177.072 176.094 -0.003 0.000 1.376 36 V CA -0.377 61.922 62.300 -0.002 0.000 1.083 36 V CB -0.264 31.558 31.823 -0.001 0.000 0.911 36 V HN 0.300 nan 8.190 nan 0.000 0.433 37 Q N 1.491 121.289 119.800 -0.003 0.000 2.262 37 Q HA -0.041 4.299 4.340 0.000 0.000 0.298 37 Q C 0.900 176.897 176.000 -0.006 0.000 1.083 37 Q CA 0.778 56.579 55.803 -0.003 0.000 0.962 37 Q CB 0.613 29.352 28.738 0.001 0.000 1.104 37 Q HN 0.729 nan 8.270 nan 0.000 0.376 38 E N 2.883 123.080 120.200 -0.006 0.000 2.318 38 E HA 0.052 4.402 4.350 0.000 0.000 0.193 38 E C -0.261 176.334 176.600 -0.008 0.000 0.998 38 E CA 0.341 56.736 56.400 -0.007 0.000 0.859 38 E CB 0.438 30.134 29.700 -0.006 0.000 0.812 38 E HN 0.529 nan 8.360 nan 0.000 0.492 39 N N 0.384 119.082 118.700 -0.004 0.000 2.264 39 N HA 0.391 5.131 4.740 0.000 0.000 0.288 39 N C -1.271 174.241 175.510 0.004 0.000 1.094 39 N CA -0.377 52.673 53.050 -0.001 0.000 0.817 39 N CB 2.439 40.928 38.487 0.004 0.000 1.604 39 N HN -0.100 nan 8.380 nan 0.000 0.473 40 L N 0.954 122.179 121.223 0.003 0.000 2.354 40 L HA 0.649 4.989 4.340 0.000 0.000 0.264 40 L C -0.572 176.307 176.870 0.016 0.000 1.008 40 L CA -1.082 53.764 54.840 0.009 0.000 0.819 40 L CB 2.429 44.485 42.059 -0.006 0.000 1.339 40 L HN 0.096 nan 8.230 nan 0.000 0.420 41 V N 1.829 121.761 119.914 0.031 0.000 2.513 41 V HA 0.528 4.648 4.120 0.000 0.000 0.299 41 V C -0.439 175.671 176.094 0.027 0.000 1.035 41 V CA -0.678 61.642 62.300 0.033 0.000 0.889 41 V CB 1.843 33.699 31.823 0.056 0.000 0.988 41 V HN 0.807 nan 8.190 nan 0.000 0.440 42 K N 3.557 123.962 120.400 0.008 0.000 2.477 42 K HA 0.638 4.958 4.320 0.000 0.000 0.255 42 K C -2.721 173.870 176.600 -0.016 0.000 0.952 42 K CA -1.845 54.443 56.287 0.001 0.000 0.826 42 K CB 2.263 34.758 32.500 -0.007 0.000 1.331 42 K HN 0.133 nan 8.250 nan 0.000 0.437 43 P HA -0.215 nan 4.420 nan 0.000 0.216 43 P C 0.965 178.222 177.300 -0.072 0.000 1.150 43 P CA 1.495 64.569 63.100 -0.044 0.000 0.837 43 P CB 0.103 31.790 31.700 -0.023 0.000 0.786 44 S N -2.389 113.278 115.700 -0.056 0.000 2.607 44 S HA 0.048 4.518 4.470 0.000 0.000 0.224 44 S C 1.593 176.145 174.600 -0.081 0.000 0.969 44 S CA 0.578 58.736 58.200 -0.070 0.000 0.927 44 S CB -0.940 62.234 63.200 -0.042 0.000 0.772 44 S HN -0.028 nan 8.310 nan 0.000 0.533 45 S N 0.889 116.544 115.700 -0.075 0.000 2.575 45 S HA 0.392 4.862 4.470 0.000 0.000 0.215 45 S C 0.307 174.835 174.600 -0.119 0.000 0.966 45 S CA -0.272 57.878 58.200 -0.084 0.000 0.911 45 S CB -0.158 63.008 63.200 -0.057 0.000 0.780 45 S HN 0.479 nan 8.310 nan 0.000 0.514 46 L N 1.877 123.017 121.223 -0.139 0.000 2.309 46 L HA 0.568 4.908 4.340 0.000 0.000 0.282 46 L C -0.534 176.199 176.870 -0.227 0.000 1.036 46 L CA -0.508 54.228 54.840 -0.174 0.000 0.806 46 L CB 1.306 43.274 42.059 -0.152 0.000 1.220 46 L HN 0.051 nan 8.230 nan 0.000 0.429 47 I N 2.496 122.914 120.570 -0.253 0.000 2.377 47 I HA 0.246 4.416 4.170 0.000 0.000 0.293 47 I C -1.053 174.921 176.117 -0.239 0.000 0.987 47 I CA -0.689 60.439 61.300 -0.288 0.000 1.185 47 I CB 1.622 39.449 38.000 -0.289 0.000 1.341 47 I HN 0.427 nan 8.210 nan 0.000 0.455 48 Y N 9.378 129.435 120.300 -0.404 0.000 2.342 48 Y HA 0.540 5.090 4.550 0.000 0.000 0.338 48 Y C -2.729 173.063 175.900 -0.180 0.000 0.965 48 Y CA -3.461 54.474 58.100 -0.275 0.000 1.159 48 Y CB 1.301 39.636 38.460 -0.208 0.000 1.157 48 Y HN 0.298 nan 8.280 nan 0.000 0.486 49 P HA 0.480 nan 4.420 nan 0.000 0.298 49 P C -1.232 175.850 177.300 -0.364 0.000 1.314 49 P CA -0.273 62.663 63.100 -0.273 0.000 0.854 49 P CB 1.811 33.400 31.700 -0.185 0.000 1.019 50 L N 2.832 123.826 121.223 -0.381 0.000 2.354 50 L HA 0.593 4.933 4.340 0.000 0.000 0.264 50 L C -0.562 176.042 176.870 -0.443 0.000 1.008 50 L CA -0.850 53.732 54.840 -0.430 0.000 0.819 50 L CB 1.450 43.306 42.059 -0.338 0.000 1.339 50 L HN 0.222 nan 8.230 nan 0.000 0.420 51 F N 1.186 121.173 119.950 0.061 0.000 2.458 51 F HA 0.634 5.161 4.527 0.000 0.000 0.336 51 F C 0.030 175.814 175.800 -0.028 0.000 1.114 51 F CA -0.837 57.187 58.000 0.040 0.000 0.987 51 F CB 1.894 40.852 39.000 -0.069 0.000 1.130 51 F HN 0.011 nan 8.300 nan 0.000 0.458 52 V N 4.050 124.064 119.914 0.168 0.000 2.680 52 V HA 0.610 4.730 4.120 0.000 0.000 0.309 52 V C -0.924 175.263 176.094 0.154 0.000 1.052 52 V CA -0.358 62.010 62.300 0.114 0.000 0.908 52 V CB 1.805 33.679 31.823 0.086 0.000 1.001 52 V HN 0.993 nan 8.190 nan 0.000 0.431 53 H N 1.563 120.650 119.070 0.028 0.000 2.907 53 H HA 0.583 5.139 4.556 0.000 0.000 0.361 53 H C -1.052 174.276 175.328 -0.001 0.000 1.194 53 H CA -0.968 55.081 56.048 0.000 0.000 1.152 53 H CB 2.193 31.942 29.762 -0.022 0.000 1.867 53 H HN 0.476 nan 8.280 nan 0.000 0.561 54 D N 0.840 121.219 120.400 -0.034 0.000 3.072 54 D HA 0.104 4.744 4.640 0.000 0.000 0.250 54 D C -0.609 175.556 176.300 -0.226 0.000 1.304 54 D CA -0.107 53.840 54.000 -0.089 0.000 0.861 54 D CB 0.034 40.805 40.800 -0.048 0.000 1.062 54 D HN 0.383 nan 8.370 nan 0.000 0.481 55 E N -0.447 119.493 120.200 -0.434 0.000 2.299 55 E HA 0.194 4.544 4.350 0.000 0.000 0.260 55 E C 0.418 176.915 176.600 -0.172 0.000 0.944 55 E CA -0.571 55.583 56.400 -0.410 0.000 0.815 55 E CB 1.150 30.410 29.700 -0.733 0.000 1.252 55 E HN 0.046 nan 8.360 nan 0.000 0.418 56 E N -0.250 119.891 120.200 -0.098 0.000 2.299 56 E HA 0.020 4.370 4.350 0.000 0.000 0.193 56 E C -0.297 176.312 176.600 0.014 0.000 0.998 56 E CA 0.788 57.170 56.400 -0.030 0.000 0.851 56 E CB 0.482 30.167 29.700 -0.026 0.000 0.795 56 E HN 0.226 nan 8.360 nan 0.000 0.492 57 T N -0.303 114.272 114.554 0.036 0.000 2.876 57 T HA 0.352 4.703 4.350 0.000 0.000 0.289 57 T C -0.657 174.168 174.700 0.208 0.000 1.014 57 T CA -0.716 61.437 62.100 0.088 0.000 0.986 57 T CB 1.882 70.784 68.868 0.055 0.000 1.021 57 T HN -0.157 nan 8.240 nan 0.000 0.458 58 S N 1.597 117.386 115.700 0.149 0.000 2.565 58 S HA 0.462 4.932 4.470 0.000 0.000 0.276 58 S C -0.206 174.424 174.600 0.051 0.000 1.326 58 S CA -0.642 57.621 58.200 0.104 0.000 1.045 58 S CB 0.620 63.847 63.200 0.044 0.000 0.918 58 S HN 0.472 nan 8.310 nan 0.000 0.505 59 V N 5.358 125.246 119.914 -0.043 0.000 2.444 59 V HA 0.352 4.472 4.120 0.000 0.000 0.294 59 V C -2.347 173.699 176.094 -0.079 0.000 1.022 59 V CA -2.190 60.089 62.300 -0.035 0.000 0.850 59 V CB 1.556 33.377 31.823 -0.002 0.000 0.992 59 V HN 0.637 nan 8.190 nan 0.000 0.426 60 P HA 0.171 nan 4.420 nan 0.000 0.267 60 P C -0.550 176.702 177.300 -0.080 0.000 1.200 60 P CA 0.155 63.228 63.100 -0.044 0.000 0.772 60 P CB 0.486 32.176 31.700 -0.016 0.000 0.855 61 I N 4.711 125.223 120.570 -0.097 0.000 2.306 61 I HA 0.183 4.354 4.170 0.000 0.000 0.288 61 I C -1.505 174.567 176.117 -0.075 0.000 1.036 61 I CA -1.988 59.229 61.300 -0.138 0.000 1.221 61 I CB 1.511 39.369 38.000 -0.237 0.000 1.385 61 I HN 0.266 nan 8.210 nan 0.000 0.472 62 P HA -0.144 nan 4.420 nan 0.000 0.218 62 P C 1.347 178.641 177.300 -0.009 0.000 1.149 62 P CA 1.070 64.155 63.100 -0.025 0.000 0.817 62 P CB 0.174 31.860 31.700 -0.024 0.000 0.785 63 S N -2.475 113.213 115.700 -0.021 0.000 2.603 63 S HA 0.124 4.594 4.470 0.000 0.000 0.220 63 S C 0.943 175.564 174.600 0.034 0.000 0.967 63 S CA 0.264 58.468 58.200 0.006 0.000 0.920 63 S CB -0.752 62.451 63.200 0.004 0.000 0.773 63 S HN 0.050 nan 8.310 nan 0.000 0.529 64 M N 2.231 121.842 119.600 0.019 0.000 2.488 64 M HA 0.385 4.865 4.480 0.000 0.000 0.204 64 M C -3.056 173.358 176.300 0.188 0.000 0.969 64 M CA -1.960 53.404 55.300 0.106 0.000 0.720 64 M CB 1.510 34.047 32.600 -0.105 0.000 1.427 64 M HN -0.149 nan 8.290 nan 0.000 0.427 65 P HA 0.096 nan 4.420 nan 0.000 0.262 65 P C 0.970 178.381 177.300 0.184 0.000 1.199 65 P CA 1.201 64.374 63.100 0.121 0.000 0.763 65 P CB 0.584 32.315 31.700 0.050 0.000 0.790 66 G N 1.478 110.354 108.800 0.126 0.000 2.194 66 G HA2 -0.173 3.787 3.960 0.000 0.000 0.236 66 G HA3 -0.173 3.787 3.960 0.000 0.000 0.236 66 G C -0.024 174.950 174.900 0.124 0.000 0.987 66 G CA -0.380 44.800 45.100 0.133 0.000 0.635 66 G HN 0.515 nan 8.290 nan 0.000 0.520 67 Q N 0.361 120.213 119.800 0.087 0.000 2.257 67 Q HA 0.798 5.138 4.340 0.000 0.000 0.262 67 Q C -0.328 175.683 176.000 0.018 0.000 0.997 67 Q CA -0.262 55.569 55.803 0.048 0.000 0.873 67 Q CB 1.948 30.669 28.738 -0.027 0.000 1.312 67 Q HN 0.267 nan 8.270 nan 0.000 0.450 68 S N 0.353 116.074 115.700 0.036 0.000 2.599 68 S HA 0.510 4.981 4.470 0.000 0.000 0.287 68 S C -0.630 173.946 174.600 -0.040 0.000 1.105 68 S CA -0.903 57.281 58.200 -0.027 0.000 0.899 68 S CB 1.574 64.763 63.200 -0.018 0.000 1.100 68 S HN 0.348 nan 8.310 nan 0.000 0.482 69 R N 1.471 121.850 120.500 -0.202 0.000 2.291 69 R HA 0.275 4.615 4.340 0.000 0.000 0.333 69 R C -0.770 175.301 176.300 -0.381 0.000 1.082 69 R CA 0.007 55.891 56.100 -0.361 0.000 0.948 69 R CB -0.258 29.615 30.300 -0.712 0.000 1.009 69 R HN 0.420 nan 8.270 nan 0.000 0.460 70 L N 2.518 123.660 121.223 -0.135 0.000 2.326 70 L HA 0.197 4.537 4.340 0.000 0.000 0.278 70 L C 0.886 177.824 176.870 0.112 0.000 1.092 70 L CA -0.445 54.386 54.840 -0.016 0.000 0.810 70 L CB 1.355 43.428 42.059 0.022 0.000 1.153 70 L HN 0.666 nan 8.230 nan 0.000 0.439 71 S N 1.996 117.796 115.700 0.166 0.000 2.584 71 S HA 0.053 4.523 4.470 0.000 0.000 0.270 71 S C 0.919 175.578 174.600 0.100 0.000 1.346 71 S CA -0.623 57.684 58.200 0.177 0.000 1.018 71 S CB 0.870 64.142 63.200 0.119 0.000 0.899 71 S HN 0.695 nan 8.310 nan 0.000 0.542 72 M N 0.975 120.620 119.600 0.074 0.000 2.106 72 M HA -0.128 4.352 4.480 0.000 0.000 0.259 72 M C 2.102 178.423 176.300 0.035 0.000 1.068 72 M CA 2.122 57.449 55.300 0.045 0.000 1.100 72 M CB -0.943 31.674 32.600 0.028 0.000 1.351 72 M HN 0.979 nan 8.290 nan 0.000 0.404 73 E N -0.534 119.685 120.200 0.033 0.000 2.058 73 E HA -0.251 4.099 4.350 0.000 0.000 0.194 73 E C 1.226 177.849 176.600 0.039 0.000 0.997 73 E CA 1.782 58.199 56.400 0.028 0.000 0.801 73 E CB -0.122 29.593 29.700 0.025 0.000 0.746 73 E HN 0.518 nan 8.360 nan 0.000 0.450 74 D N 0.095 120.523 120.400 0.047 0.000 2.317 74 D HA -0.086 4.554 4.640 0.000 0.000 0.211 74 D C 1.807 178.133 176.300 0.043 0.000 0.966 74 D CA 0.144 54.174 54.000 0.049 0.000 0.876 74 D CB -0.010 40.822 40.800 0.052 0.000 0.927 74 D HN 0.171 nan 8.370 nan 0.000 0.519 75 L N 0.565 121.809 121.223 0.035 0.000 2.017 75 L HA -0.110 4.230 4.340 0.000 0.000 0.208 75 L C 2.001 178.879 176.870 0.013 0.000 1.073 75 L CA 1.525 56.370 54.840 0.009 0.000 0.745 75 L CB -0.454 41.609 42.059 0.006 0.000 0.894 75 L HN 0.002 nan 8.230 nan 0.000 0.432 76 L N -0.543 120.718 121.223 0.063 0.000 2.109 76 L HA -0.153 4.187 4.340 0.000 0.000 0.207 76 L C 2.937 179.924 176.870 0.194 0.000 1.086 76 L CA 1.488 56.433 54.840 0.174 0.000 0.760 76 L CB -1.351 40.779 42.059 0.118 0.000 0.910 76 L HN 0.302 nan 8.230 nan 0.000 0.437 77 K N 0.627 121.094 120.400 0.111 0.000 2.097 77 K HA -0.232 4.089 4.320 0.000 0.000 0.206 77 K C 1.955 178.596 176.600 0.069 0.000 1.049 77 K CA 1.893 58.238 56.287 0.097 0.000 0.933 77 K CB -0.670 31.872 32.500 0.070 0.000 0.717 77 K HN 0.322 nan 8.250 nan 0.000 0.442 78 E N 0.145 120.375 120.200 0.049 0.000 2.046 78 E HA -0.048 4.302 4.350 0.000 0.000 0.190 78 E C 1.967 178.577 176.600 0.016 0.000 0.982 78 E CA 1.193 57.633 56.400 0.067 0.000 0.800 78 E CB -0.202 29.540 29.700 0.070 0.000 0.756 78 E HN 0.206 nan 8.360 nan 0.000 0.449 79 V N 0.406 120.211 119.914 -0.182 0.000 2.287 79 V HA -0.222 3.898 4.120 0.000 0.000 0.248 79 V C 2.293 178.046 176.094 -0.568 0.000 1.053 79 V CA 1.997 63.943 62.300 -0.590 0.000 1.027 79 V CB -1.177 30.109 31.823 -0.895 0.000 0.646 79 V HN 0.510 nan 8.190 nan 0.000 0.447 80 G N -0.898 107.611 108.800 -0.484 0.000 2.476 80 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 80 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 80 G C 1.562 176.372 174.900 -0.151 0.000 1.164 80 G CA 1.080 45.976 45.100 -0.339 0.000 0.768 80 G HN 0.560 nan 8.290 nan 0.000 0.560 81 E N 0.441 120.610 120.200 -0.052 0.000 2.077 81 E HA -0.046 4.304 4.350 0.000 0.000 0.193 81 E C 2.815 179.406 176.600 -0.015 0.000 0.989 81 E CA 0.922 57.299 56.400 -0.039 0.000 0.800 81 E CB -0.207 29.533 29.700 0.067 0.000 0.746 81 E HN 0.352 nan 8.360 nan 0.000 0.452 82 A N 2.000 124.892 122.820 0.119 0.000 1.930 82 A HA -0.193 4.127 4.320 0.000 0.000 0.217 82 A C 2.147 179.834 177.584 0.172 0.000 1.175 82 A CA 1.556 53.733 52.037 0.234 0.000 0.627 82 A CB -0.551 18.737 19.000 0.479 0.000 0.815 82 A HN 0.361 nan 8.150 nan 0.000 0.443 83 R N 0.201 120.763 120.500 0.102 0.000 2.189 83 R HA -0.045 4.296 4.340 0.000 0.000 0.218 83 R C 1.976 178.245 176.300 -0.052 0.000 1.074 83 R CA 1.611 57.736 56.100 0.042 0.000 0.991 83 R CB -0.792 29.498 30.300 -0.016 0.000 0.883 83 R HN 0.494 nan 8.270 nan 0.000 0.457 84 S N 0.149 115.754 115.700 -0.157 0.000 2.474 84 S HA -0.127 4.343 4.470 0.000 0.000 0.235 84 S C 0.935 175.350 174.600 -0.308 0.000 0.997 84 S CA 0.388 58.431 58.200 -0.262 0.000 0.949 84 S CB -0.300 62.673 63.200 -0.379 0.000 0.766 84 S HN 0.509 nan 8.310 nan 0.000 0.517 85 Y N 1.445 121.733 120.300 -0.019 0.000 2.457 85 Y HA 0.462 5.012 4.550 0.000 0.000 0.263 85 Y C 1.939 177.813 175.900 -0.043 0.000 1.164 85 Y CA -0.645 57.433 58.100 -0.036 0.000 1.274 85 Y CB -0.080 38.341 38.460 -0.065 0.000 1.097 85 Y HN 0.408 nan 8.280 nan 0.000 0.523 86 G N -0.187 108.651 108.800 0.064 0.000 2.176 86 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 86 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 86 G C -0.021 174.868 174.900 -0.020 0.000 0.986 86 G CA -0.284 44.829 45.100 0.022 0.000 0.643 86 G HN 0.075 nan 8.290 nan 0.000 0.522 87 I N 0.575 121.123 120.570 -0.036 0.000 2.556 87 I HA 0.287 4.457 4.170 0.000 0.000 0.284 87 I C 1.210 177.214 176.117 -0.188 0.000 1.114 87 I CA 0.685 61.880 61.300 -0.176 0.000 1.418 87 I CB 1.233 39.065 38.000 -0.280 0.000 1.394 87 I HN 0.170 nan 8.210 nan 0.000 0.552 88 K N 3.619 123.858 120.400 -0.269 0.000 2.464 88 K HA 0.342 4.662 4.320 0.000 0.000 0.206 88 K C 0.156 176.638 176.600 -0.197 0.000 1.186 88 K CA 0.067 56.278 56.287 -0.126 0.000 0.990 88 K CB 1.025 33.492 32.500 -0.055 0.000 1.003 88 K HN 0.701 nan 8.250 nan 0.000 0.562 89 A N 1.012 123.559 122.820 -0.454 0.000 2.318 89 A HA 0.720 5.040 4.320 0.000 0.000 0.324 89 A C -1.212 175.998 177.584 -0.623 0.000 1.170 89 A CA -0.385 51.447 52.037 -0.342 0.000 0.810 89 A CB 0.297 19.157 19.000 -0.234 0.000 1.198 89 A HN 0.072 nan 8.150 nan 0.000 0.484 90 F N 0.990 120.892 119.950 -0.081 0.000 2.556 90 F HA 0.596 5.123 4.527 0.000 0.000 0.314 90 F C 0.072 175.774 175.800 -0.164 0.000 1.106 90 F CA -0.380 57.554 58.000 -0.110 0.000 0.911 90 F CB 2.484 41.423 39.000 -0.100 0.000 1.190 90 F HN 0.500 nan 8.300 nan 0.000 0.448 91 M N 4.366 123.924 119.600 -0.069 0.000 2.294 91 M HA 0.563 5.044 4.480 0.000 0.000 0.335 91 M C -1.587 174.500 176.300 -0.355 0.000 1.079 91 M CA -0.492 54.664 55.300 -0.240 0.000 0.982 91 M CB 1.263 33.689 32.600 -0.291 0.000 1.651 91 M HN 0.448 nan 8.290 nan 0.000 0.437 92 L N 4.845 125.813 121.223 -0.425 0.000 2.341 92 L HA 0.588 4.928 4.340 0.000 0.000 0.278 92 L C -1.514 175.080 176.870 -0.459 0.000 1.005 92 L CA -0.524 54.112 54.840 -0.340 0.000 0.818 92 L CB 1.473 43.443 42.059 -0.148 0.000 1.259 92 L HN 0.632 nan 8.230 nan 0.000 0.418 93 F N 3.382 123.325 119.950 -0.011 0.000 2.529 93 F HA 0.529 5.056 4.527 0.000 0.000 0.320 93 F C -2.256 173.601 175.800 0.094 0.000 1.118 93 F CA -2.403 55.653 58.000 0.095 0.000 0.915 93 F CB 1.958 41.071 39.000 0.188 0.000 1.161 93 F HN 0.221 nan 8.300 nan 0.000 0.445 94 P HA 0.268 nan 4.420 nan 0.000 0.294 94 P C -1.268 176.026 177.300 -0.010 0.000 1.294 94 P CA -0.879 62.274 63.100 0.089 0.000 0.827 94 P CB 1.603 33.311 31.700 0.013 0.000 0.992 95 K N 3.684 124.081 120.400 -0.006 0.000 2.268 95 K HA 0.325 4.645 4.320 0.000 0.000 0.276 95 K C -1.072 175.483 176.600 -0.075 0.000 1.080 95 K CA -0.555 55.685 56.287 -0.078 0.000 0.910 95 K CB -0.357 32.107 32.500 -0.060 0.000 1.163 95 K HN 0.141 nan 8.250 nan 0.000 0.465 96 V N 4.020 123.835 119.914 -0.165 0.000 2.607 96 V HA 0.134 4.254 4.120 0.000 0.000 0.289 96 V C -0.224 175.820 176.094 -0.082 0.000 1.053 96 V CA -0.872 61.343 62.300 -0.142 0.000 0.996 96 V CB 1.030 32.699 31.823 -0.256 0.000 0.995 96 V HN 0.780 nan 8.190 nan 0.000 0.476 97 D N 2.778 123.150 120.400 -0.047 0.000 2.488 97 D HA 0.136 4.776 4.640 0.000 0.000 0.238 97 D C 1.240 177.521 176.300 -0.032 0.000 1.138 97 D CA 0.831 54.809 54.000 -0.037 0.000 0.873 97 D CB 0.354 41.136 40.800 -0.030 0.000 1.183 97 D HN 0.753 nan 8.370 nan 0.000 0.458 98 D N 1.719 122.101 120.400 -0.030 0.000 2.172 98 D HA -0.248 4.393 4.640 0.000 0.000 0.196 98 D C 1.847 178.140 176.300 -0.011 0.000 0.999 98 D CA 2.425 56.412 54.000 -0.022 0.000 0.856 98 D CB -0.896 39.892 40.800 -0.018 0.000 0.934 98 D HN 0.612 nan 8.370 nan 0.000 0.453 99 E N -0.431 119.763 120.200 -0.010 0.000 2.265 99 E HA 0.134 4.484 4.350 0.000 0.000 0.196 99 E C 2.082 178.682 176.600 0.001 0.000 0.996 99 E CA 1.059 57.456 56.400 -0.005 0.000 0.832 99 E CB -0.651 29.044 29.700 -0.008 0.000 0.756 99 E HN 0.715 nan 8.360 nan 0.000 0.491 100 L N -0.544 120.681 121.223 0.005 0.000 2.529 100 L HA 0.146 4.486 4.340 0.000 0.000 0.223 100 L C 0.914 177.807 176.870 0.037 0.000 1.113 100 L CA 0.052 54.904 54.840 0.019 0.000 0.861 100 L CB 0.300 42.377 42.059 0.031 0.000 1.012 100 L HN 0.053 nan 8.230 nan 0.000 0.461 101 K N 0.910 121.327 120.400 0.029 0.000 2.298 101 K HA 0.306 4.626 4.320 0.000 0.000 0.280 101 K C 0.104 176.728 176.600 0.040 0.000 1.032 101 K CA -0.054 56.260 56.287 0.045 0.000 0.958 101 K CB 1.203 33.715 32.500 0.021 0.000 0.978 101 K HN 0.074 nan 8.250 nan 0.000 0.472 102 S N -0.817 114.913 115.700 0.052 0.000 2.638 102 S HA 0.385 4.856 4.470 0.000 0.000 0.274 102 S C 0.951 175.581 174.600 0.050 0.000 1.157 102 S CA -0.575 57.648 58.200 0.038 0.000 0.826 102 S CB 0.745 63.957 63.200 0.020 0.000 1.139 102 S HN 0.328 nan 8.310 nan 0.000 0.474 103 V N 0.756 120.696 119.914 0.044 0.000 2.295 103 V HA -0.028 4.092 4.120 0.000 0.000 0.246 103 V C 2.309 178.434 176.094 0.051 0.000 1.049 103 V CA 2.128 64.458 62.300 0.050 0.000 1.024 103 V CB -0.908 30.940 31.823 0.041 0.000 0.648 103 V HN 0.814 nan 8.190 nan 0.000 0.447 104 M N -0.852 118.775 119.600 0.046 0.000 2.558 104 M HA 0.401 4.881 4.480 0.000 0.000 0.255 104 M C 1.414 177.743 176.300 0.048 0.000 1.113 104 M CA 0.883 56.216 55.300 0.056 0.000 1.097 104 M CB -0.428 32.212 32.600 0.067 0.000 1.426 104 M HN 1.197 nan 8.290 nan 0.000 0.488 105 A N 1.048 123.881 122.820 0.021 0.000 2.800 105 A HA -0.216 4.104 4.320 0.000 0.000 0.292 105 A C 0.918 178.386 177.584 -0.193 0.000 1.474 105 A CA 1.062 53.094 52.037 -0.008 0.000 0.744 105 A CB -2.168 16.863 19.000 0.050 0.000 1.044 105 A HN 0.558 nan 8.150 nan 0.000 0.489 106 E N 0.035 120.077 120.200 -0.263 0.000 2.106 106 E HA -0.083 4.267 4.350 0.000 0.000 0.192 106 E C 1.625 177.710 176.600 -0.858 0.000 0.984 106 E CA 1.124 57.117 56.400 -0.678 0.000 0.806 106 E CB -0.128 29.352 29.700 -0.366 0.000 0.750 106 E HN 0.816 nan 8.360 nan 0.000 0.458 107 E N 1.037 120.991 120.200 -0.410 0.000 2.171 107 E HA -0.241 4.109 4.350 0.000 0.000 0.197 107 E C 1.775 178.048 176.600 -0.546 0.000 0.997 107 E CA 1.558 57.789 56.400 -0.281 0.000 0.810 107 E CB -0.384 29.348 29.700 0.053 0.000 0.738 107 E HN 0.275 nan 8.360 nan 0.000 0.467 108 S N -0.626 114.506 115.700 -0.947 0.000 2.420 108 S HA -0.242 4.228 4.470 0.000 0.000 0.237 108 S C 1.696 175.997 174.600 -0.499 0.000 1.023 108 S CA 1.393 58.845 58.200 -1.247 0.000 0.991 108 S CB -0.837 61.842 63.200 -0.868 0.000 0.792 108 S HN 0.593 nan 8.310 nan 0.000 0.488 109 Y N 0.262 120.390 120.300 -0.286 0.000 2.584 109 Y HA 0.534 5.084 4.550 0.000 0.000 0.254 109 Y C 0.224 176.060 175.900 -0.107 0.000 1.177 109 Y CA -1.493 56.506 58.100 -0.169 0.000 1.216 109 Y CB -0.859 37.513 38.460 -0.146 0.000 1.172 109 Y HN 0.112 nan 8.280 nan 0.000 0.529 110 N N 4.597 123.215 118.700 -0.136 0.000 2.431 110 N HA 0.067 4.808 4.740 0.000 0.000 0.265 110 N C -1.639 173.869 175.510 -0.004 0.000 1.184 110 N CA -2.249 50.766 53.050 -0.059 0.000 0.943 110 N CB 1.127 39.560 38.487 -0.089 0.000 1.080 110 N HN 0.096 nan 8.380 nan 0.000 0.477 111 P HA -0.012 nan 4.420 nan 0.000 0.226 111 P C -0.261 177.049 177.300 0.016 0.000 1.153 111 P CA 0.924 64.036 63.100 0.020 0.000 0.777 111 P CB 0.448 32.161 31.700 0.021 0.000 0.794 112 D N -0.374 120.033 120.400 0.012 0.000 2.340 112 D HA 0.127 4.768 4.640 0.000 0.000 0.217 112 D C 1.326 177.637 176.300 0.019 0.000 1.081 112 D CA 0.147 54.154 54.000 0.012 0.000 0.842 112 D CB 0.167 40.971 40.800 0.007 0.000 0.934 112 D HN 0.105 nan 8.370 nan 0.000 0.511 113 G N 0.652 109.469 108.800 0.028 0.000 2.651 113 G HA2 0.145 4.105 3.960 0.000 0.000 0.260 113 G HA3 0.145 4.105 3.960 0.000 0.000 0.260 113 G C 1.041 175.979 174.900 0.064 0.000 1.216 113 G CA -0.530 44.603 45.100 0.055 0.000 0.913 113 G HN 0.077 nan 8.290 nan 0.000 0.535 114 L N 0.066 121.338 121.223 0.083 0.000 2.012 114 L HA -0.059 4.281 4.340 0.000 0.000 0.210 114 L C 2.551 179.465 176.870 0.074 0.000 1.073 114 L CA 1.701 56.582 54.840 0.068 0.000 0.748 114 L CB -0.790 41.307 42.059 0.064 0.000 0.891 114 L HN 0.469 nan 8.230 nan 0.000 0.431 115 L N -0.161 121.127 121.223 0.108 0.000 2.017 115 L HA -0.056 4.284 4.340 0.000 0.000 0.208 115 L C -0.453 176.453 176.870 0.060 0.000 1.073 115 L CA 1.891 56.787 54.840 0.094 0.000 0.745 115 L CB -1.770 40.374 42.059 0.141 0.000 0.894 115 L HN 0.156 nan 8.230 nan 0.000 0.432 116 P HA -0.183 nan 4.420 nan 0.000 0.215 116 P C 1.504 178.819 177.300 0.026 0.000 1.157 116 P CA 1.713 64.834 63.100 0.036 0.000 0.874 116 P CB -0.093 31.626 31.700 0.032 0.000 0.790 117 R N -0.790 119.727 120.500 0.027 0.000 2.092 117 R HA -0.021 4.319 4.340 0.000 0.000 0.231 117 R C 2.262 178.571 176.300 0.015 0.000 1.119 117 R CA 1.368 57.478 56.100 0.017 0.000 0.970 117 R CB -0.885 29.425 30.300 0.017 0.000 0.864 117 R HN 0.150 nan 8.270 nan 0.000 0.440 118 A N 1.249 124.082 122.820 0.022 0.000 1.873 118 A HA -0.140 4.180 4.320 0.000 0.000 0.215 118 A C 2.114 179.703 177.584 0.008 0.000 1.186 118 A CA 1.142 53.189 52.037 0.017 0.000 0.616 118 A CB -0.420 18.593 19.000 0.023 0.000 0.823 118 A HN 0.152 nan 8.150 nan 0.000 0.442 119 I N -0.820 119.756 120.570 0.011 0.000 2.099 119 I HA -0.335 3.835 4.170 0.000 0.000 0.239 119 I C 2.812 178.934 176.117 0.008 0.000 1.066 119 I CA 1.809 63.114 61.300 0.008 0.000 1.324 119 I CB -0.319 37.688 38.000 0.011 0.000 1.037 119 I HN 0.341 nan 8.210 nan 0.000 0.401 120 M N 0.039 119.643 119.600 0.007 0.000 2.106 120 M HA -0.270 4.210 4.480 0.000 0.000 0.259 120 M C 2.470 178.766 176.300 -0.007 0.000 1.068 120 M CA 2.200 57.501 55.300 0.001 0.000 1.100 120 M CB -0.467 32.133 32.600 0.001 0.000 1.351 120 M HN 0.394 nan 8.290 nan 0.000 0.404 121 A N 0.101 122.916 122.820 -0.008 0.000 1.898 121 A HA -0.114 4.206 4.320 0.000 0.000 0.216 121 A C 2.023 179.592 177.584 -0.025 0.000 1.181 121 A CA 1.271 53.296 52.037 -0.021 0.000 0.620 121 A CB -0.826 18.165 19.000 -0.015 0.000 0.819 121 A HN 0.456 nan 8.150 nan 0.000 0.442 122 L N -0.678 120.549 121.223 0.007 0.000 2.083 122 L HA -0.165 4.175 4.340 0.000 0.000 0.209 122 L C 2.558 179.466 176.870 0.063 0.000 1.083 122 L CA 1.256 56.132 54.840 0.059 0.000 0.752 122 L CB -0.316 41.771 42.059 0.047 0.000 0.899 122 L HN 0.249 nan 8.230 nan 0.000 0.433 123 K N 0.106 120.524 120.400 0.030 0.000 2.148 123 K HA -0.155 4.165 4.320 0.000 0.000 0.204 123 K C 2.315 178.911 176.600 -0.008 0.000 1.050 123 K CA 1.499 57.804 56.287 0.029 0.000 0.942 123 K CB -0.177 32.336 32.500 0.021 0.000 0.724 123 K HN 0.433 nan 8.250 nan 0.000 0.446 124 E N 1.158 121.334 120.200 -0.039 0.000 2.017 124 E HA -0.143 4.207 4.350 0.000 0.000 0.193 124 E C 2.043 178.557 176.600 -0.144 0.000 0.997 124 E CA 1.625 57.981 56.400 -0.073 0.000 0.804 124 E CB -0.795 28.861 29.700 -0.073 0.000 0.757 124 E HN 0.380 nan 8.360 nan 0.000 0.448 125 A N -0.969 121.707 122.820 -0.240 0.000 1.933 125 A HA 0.296 4.617 4.320 0.000 0.000 0.218 125 A C 0.590 177.701 177.584 -0.788 0.000 1.175 125 A CA 1.188 52.877 52.037 -0.579 0.000 0.628 125 A CB -0.046 18.484 19.000 -0.783 0.000 0.814 125 A HN 0.505 nan 8.150 nan 0.000 0.444 126 F N -1.932 117.993 119.950 -0.042 0.000 2.931 126 F HA 0.359 4.887 4.527 0.000 0.000 0.375 126 F C -2.293 173.495 175.800 -0.019 0.000 1.243 126 F CA -2.047 55.932 58.000 -0.035 0.000 1.206 126 F CB 1.362 40.326 39.000 -0.060 0.000 1.643 126 F HN -0.039 nan 8.300 nan 0.000 0.593 127 P HA -0.155 nan 4.420 nan 0.000 0.220 127 P C 1.170 178.516 177.300 0.078 0.000 1.148 127 P CA 1.405 64.545 63.100 0.067 0.000 0.803 127 P CB 0.229 31.950 31.700 0.034 0.000 0.782 128 D N -1.033 119.426 120.400 0.098 0.000 2.328 128 D HA -0.007 4.634 4.640 0.000 0.000 0.221 128 D C 0.436 176.791 176.300 0.091 0.000 1.072 128 D CA -0.047 54.001 54.000 0.080 0.000 0.850 128 D CB -0.283 40.560 40.800 0.071 0.000 0.922 128 D HN 0.014 nan 8.370 nan 0.000 0.516 129 V N 1.043 121.027 119.914 0.117 0.000 2.732 129 V HA 0.239 4.359 4.120 0.000 0.000 0.297 129 V C -0.469 175.700 176.094 0.124 0.000 1.060 129 V CA -0.789 61.594 62.300 0.138 0.000 1.038 129 V CB 1.520 33.417 31.823 0.124 0.000 1.003 129 V HN 0.109 nan 8.190 nan 0.000 0.481 130 L N 6.954 128.266 121.223 0.148 0.000 2.265 130 L HA 0.525 4.865 4.340 0.000 0.000 0.289 130 L C -0.639 176.305 176.870 0.122 0.000 1.033 130 L CA 0.305 55.200 54.840 0.092 0.000 0.814 130 L CB 0.906 42.987 42.059 0.036 0.000 1.203 130 L HN 0.554 nan 8.230 nan 0.000 0.423 131 L N 6.215 127.483 121.223 0.075 0.000 2.319 131 L HA 0.437 4.777 4.340 0.000 0.000 0.281 131 L C -1.091 175.785 176.870 0.011 0.000 1.005 131 L CA -0.822 54.053 54.840 0.058 0.000 0.828 131 L CB 1.541 43.623 42.059 0.039 0.000 1.227 131 L HN 0.382 nan 8.230 nan 0.000 0.415 132 L N 3.623 124.836 121.223 -0.017 0.000 2.272 132 L HA 0.640 4.980 4.340 0.000 0.000 0.289 132 L C 0.355 177.177 176.870 -0.079 0.000 1.032 132 L CA -0.022 54.792 54.840 -0.043 0.000 0.810 132 L CB 1.404 43.425 42.059 -0.064 0.000 1.205 132 L HN 0.621 nan 8.230 nan 0.000 0.422 133 A N 2.199 124.991 122.820 -0.047 0.000 2.325 133 A HA 0.589 4.909 4.320 0.000 0.000 0.333 133 A C -0.651 176.917 177.584 -0.026 0.000 1.155 133 A CA -0.575 51.427 52.037 -0.058 0.000 0.814 133 A CB 0.697 19.690 19.000 -0.012 0.000 1.206 133 A HN 0.685 nan 8.150 nan 0.000 0.482 134 D N 0.684 121.062 120.400 -0.037 0.000 2.256 134 D HA 0.464 5.104 4.640 0.000 0.000 0.250 134 D C -0.900 175.456 176.300 0.093 0.000 1.093 134 D CA 0.100 54.132 54.000 0.053 0.000 0.882 134 D CB 1.149 42.040 40.800 0.151 0.000 1.185 134 D HN 0.189 nan 8.370 nan 0.000 0.437 135 V N 2.895 122.853 119.914 0.072 0.000 2.378 135 V HA 0.853 4.973 4.120 0.000 0.000 0.288 135 V C -0.260 175.859 176.094 0.043 0.000 1.016 135 V CA -0.150 62.187 62.300 0.061 0.000 0.840 135 V CB 0.430 32.279 31.823 0.043 0.000 0.994 135 V HN 0.869 nan 8.190 nan 0.000 0.431 136 A N 4.328 127.191 122.820 0.072 0.000 2.597 136 A HA 0.469 4.789 4.320 0.000 0.000 0.302 136 A C -0.570 177.101 177.584 0.144 0.000 0.942 136 A CA -0.591 51.486 52.037 0.067 0.000 0.665 136 A CB 0.355 19.374 19.000 0.031 0.000 1.293 136 A HN 0.620 nan 8.150 nan 0.000 0.415 137 L N 1.020 122.320 121.223 0.128 0.000 2.585 137 L HA 0.127 4.467 4.340 0.000 0.000 0.226 137 L C 1.762 178.766 176.870 0.223 0.000 1.113 137 L CA 0.616 55.569 54.840 0.189 0.000 0.876 137 L CB -0.250 41.874 42.059 0.107 0.000 1.072 137 L HN 0.925 nan 8.230 nan 0.000 0.468 138 D N 0.705 121.204 120.400 0.165 0.000 2.178 138 D HA -0.156 4.484 4.640 0.000 0.000 0.201 138 D C -0.833 175.509 176.300 0.070 0.000 0.980 138 D CA 0.874 54.944 54.000 0.117 0.000 0.842 138 D CB -1.471 39.385 40.800 0.092 0.000 0.948 138 D HN 0.253 nan 8.370 nan 0.000 0.472 139 P HA -0.071 nan 4.420 nan 0.000 0.226 139 P C 0.551 177.654 177.300 -0.329 0.000 1.153 139 P CA 0.988 63.983 63.100 -0.175 0.000 0.777 139 P CB -0.243 31.286 31.700 -0.286 0.000 0.794 140 Y N -2.602 117.712 120.300 0.022 0.000 2.500 140 Y HA 0.282 4.832 4.550 0.000 0.000 0.246 140 Y C 1.140 177.043 175.900 0.004 0.000 1.146 140 Y CA -0.304 57.797 58.100 0.003 0.000 1.230 140 Y CB 0.185 38.639 38.460 -0.010 0.000 1.214 140 Y HN -0.217 nan 8.280 nan 0.000 0.526 141 S N 0.515 116.301 115.700 0.143 0.000 2.545 141 S HA 0.110 4.580 4.470 0.000 0.000 0.275 141 S C 1.409 176.051 174.600 0.071 0.000 1.299 141 S CA 0.096 58.362 58.200 0.110 0.000 1.048 141 S CB 0.733 64.004 63.200 0.119 0.000 0.938 141 S HN 0.430 nan 8.310 nan 0.000 0.496 142 S N 5.181 120.921 115.700 0.067 0.000 2.453 142 S HA -0.032 4.438 4.470 0.000 0.000 0.231 142 S C 1.487 176.122 174.600 0.059 0.000 1.005 142 S CA 0.506 58.736 58.200 0.050 0.000 0.949 142 S CB -0.203 63.024 63.200 0.045 0.000 0.774 142 S HN 0.743 nan 8.310 nan 0.000 0.510 143 M N 0.793 120.447 119.600 0.090 0.000 2.502 143 M HA 0.286 4.766 4.480 0.000 0.000 0.243 143 M C 1.594 177.940 176.300 0.076 0.000 1.130 143 M CA 0.725 56.101 55.300 0.126 0.000 1.055 143 M CB -1.160 31.576 32.600 0.227 0.000 1.457 143 M HN 0.588 nan 8.290 nan 0.000 0.488 144 G N 1.606 110.429 108.800 0.037 0.000 2.221 144 G HA2 -0.218 3.742 3.960 0.000 0.000 0.265 144 G HA3 -0.218 3.742 3.960 0.000 0.000 0.265 144 G C -0.107 174.727 174.900 -0.109 0.000 1.041 144 G CA 0.242 45.319 45.100 -0.038 0.000 0.807 144 G HN 0.549 nan 8.290 nan 0.000 0.502 145 H N -0.732 118.398 119.070 0.099 0.000 2.529 145 H HA 0.316 4.872 4.556 0.000 0.000 0.348 145 H C 0.707 176.086 175.328 0.084 0.000 1.152 145 H CA -0.433 55.698 56.048 0.137 0.000 1.202 145 H CB 1.765 31.604 29.762 0.128 0.000 1.562 145 H HN 0.110 nan 8.280 nan 0.000 0.515 146 D N 1.389 121.925 120.400 0.226 0.000 2.264 146 D HA 0.020 4.660 4.640 0.000 0.000 0.208 146 D C 1.211 177.489 176.300 -0.036 0.000 0.966 146 D CA 0.860 54.904 54.000 0.074 0.000 0.864 146 D CB 0.429 41.273 40.800 0.074 0.000 0.933 146 D HN 0.587 nan 8.370 nan 0.000 0.499 147 G N -0.947 107.785 108.800 -0.112 0.000 2.816 147 G HA2 0.477 4.437 3.960 0.000 0.000 0.288 147 G HA3 0.477 4.437 3.960 0.000 0.000 0.288 147 G C -0.901 173.977 174.900 -0.037 0.000 1.334 147 G CA -0.634 44.401 45.100 -0.108 0.000 0.978 147 G HN -0.069 nan 8.290 nan 0.000 0.493 148 V N 0.188 120.085 119.914 -0.029 0.000 2.479 148 V HA 0.417 4.537 4.120 0.000 0.000 0.281 148 V C 0.963 177.039 176.094 -0.030 0.000 1.031 148 V CA -0.223 62.076 62.300 -0.002 0.000 1.038 148 V CB 0.528 32.358 31.823 0.013 0.000 0.981 148 V HN 0.800 nan 8.190 nan 0.000 0.478 149 V N 4.124 124.030 119.914 -0.013 0.000 2.498 149 V HA 0.397 4.518 4.120 0.000 0.000 0.279 149 V C 0.237 176.323 176.094 -0.013 0.000 1.048 149 V CA -0.554 61.725 62.300 -0.036 0.000 0.967 149 V CB 1.034 32.843 31.823 -0.024 0.000 0.988 149 V HN 0.926 nan 8.190 nan 0.000 0.473 150 D N 2.945 123.333 120.400 -0.021 0.000 2.390 150 D HA 0.135 4.775 4.640 0.000 0.000 0.249 150 D C 1.048 177.348 176.300 -0.001 0.000 1.144 150 D CA 0.377 54.372 54.000 -0.009 0.000 0.880 150 D CB 1.106 41.898 40.800 -0.012 0.000 1.182 150 D HN 0.781 nan 8.370 nan 0.000 0.451 151 E N 2.087 122.290 120.200 0.006 0.000 2.058 151 E HA -0.317 4.033 4.350 0.000 0.000 0.194 151 E C 1.989 178.594 176.600 0.008 0.000 0.997 151 E CA 1.744 58.151 56.400 0.010 0.000 0.801 151 E CB 0.077 29.784 29.700 0.012 0.000 0.746 151 E HN 0.676 nan 8.360 nan 0.000 0.450 152 Q N -0.019 119.784 119.800 0.005 0.000 2.096 152 Q HA -0.074 4.266 4.340 0.000 0.000 0.197 152 Q C 2.038 178.041 176.000 0.004 0.000 0.964 152 Q CA 1.695 57.501 55.803 0.005 0.000 0.838 152 Q CB -0.551 28.189 28.738 0.004 0.000 0.906 152 Q HN 0.443 nan 8.270 nan 0.000 0.444 153 S N -2.933 112.768 115.700 0.001 0.000 2.483 153 S HA 0.417 4.887 4.470 0.000 0.000 0.221 153 S C 2.006 176.606 174.600 -0.001 0.000 1.030 153 S CA 1.226 59.426 58.200 0.000 0.000 0.925 153 S CB 0.449 63.648 63.200 -0.003 0.000 0.795 153 S HN 1.777 nan 8.310 nan 0.000 0.511 154 G N 1.251 110.047 108.800 -0.006 0.000 2.225 154 G HA2 -0.258 3.703 3.960 0.000 0.000 0.254 154 G HA3 -0.258 3.703 3.960 0.000 0.000 0.254 154 G C -0.012 174.863 174.900 -0.041 0.000 0.988 154 G CA 0.250 45.342 45.100 -0.013 0.000 0.625 154 G HN 0.607 nan 8.290 nan 0.000 0.527 155 K N 0.548 120.928 120.400 -0.034 0.000 2.185 155 K HA 0.508 4.828 4.320 0.000 0.000 0.271 155 K C 0.494 177.049 176.600 -0.074 0.000 1.013 155 K CA -0.747 55.516 56.287 -0.041 0.000 0.943 155 K CB 0.927 33.417 32.500 -0.017 0.000 0.998 155 K HN 0.074 nan 8.250 nan 0.000 0.468 156 I N 3.240 123.753 120.570 -0.096 0.000 2.329 156 I HA 0.028 4.198 4.170 0.000 0.000 0.295 156 I C 0.109 176.161 176.117 -0.108 0.000 1.109 156 I CA -0.443 60.769 61.300 -0.148 0.000 1.297 156 I CB -0.065 37.767 38.000 -0.281 0.000 1.433 156 I HN 0.257 nan 8.210 nan 0.000 0.509 157 V N 7.596 127.463 119.914 -0.078 0.000 2.450 157 V HA -0.053 4.067 4.120 0.000 0.000 0.281 157 V C 1.660 177.720 176.094 -0.057 0.000 1.019 157 V CA 0.180 62.449 62.300 -0.051 0.000 1.062 157 V CB 0.206 32.010 31.823 -0.032 0.000 0.979 157 V HN 0.748 nan 8.190 nan 0.000 0.477 158 N N 4.219 122.891 118.700 -0.046 0.000 2.039 158 N HA -0.136 4.604 4.740 0.000 0.000 0.193 158 N C 1.318 176.812 175.510 -0.027 0.000 1.044 158 N CA 1.915 54.939 53.050 -0.044 0.000 0.847 158 N CB 0.091 38.563 38.487 -0.026 0.000 1.030 158 N HN 0.752 nan 8.380 nan 0.000 0.422 159 D N -0.170 120.219 120.400 -0.017 0.000 2.123 159 D HA -0.093 4.548 4.640 0.000 0.000 0.200 159 D C 1.870 178.175 176.300 0.008 0.000 0.976 159 D CA 0.427 54.422 54.000 -0.008 0.000 0.831 159 D CB -0.456 40.334 40.800 -0.017 0.000 0.974 159 D HN 0.213 nan 8.370 nan 0.000 0.469 160 L N 0.823 122.047 121.223 0.001 0.000 2.083 160 L HA -0.120 4.221 4.340 0.000 0.000 0.209 160 L C 2.064 178.974 176.870 0.065 0.000 1.083 160 L CA 1.572 56.431 54.840 0.031 0.000 0.752 160 L CB -0.774 41.291 42.059 0.011 0.000 0.899 160 L HN -0.048 nan 8.230 nan 0.000 0.433 161 T N -1.253 113.311 114.554 0.018 0.000 2.684 161 T HA -0.185 4.165 4.350 0.000 0.000 0.267 161 T C 1.945 176.655 174.700 0.016 0.000 1.036 161 T CA 1.735 63.837 62.100 0.003 0.000 1.148 161 T CB -0.402 68.436 68.868 -0.051 0.000 0.863 161 T HN 0.202 nan 8.240 nan 0.000 0.436 162 V N 1.000 120.925 119.914 0.019 0.000 2.407 162 V HA -0.208 3.912 4.120 0.000 0.000 0.248 162 V C 2.272 178.390 176.094 0.040 0.000 1.055 162 V CA 2.047 64.359 62.300 0.020 0.000 1.049 162 V CB -0.726 31.107 31.823 0.017 0.000 0.662 162 V HN 0.570 nan 8.190 nan 0.000 0.455 163 H N 0.485 119.529 119.070 -0.043 0.000 2.319 163 H HA -0.190 4.366 4.556 0.000 0.000 0.297 163 H C 2.369 177.645 175.328 -0.086 0.000 1.097 163 H CA 2.213 58.225 56.048 -0.061 0.000 1.285 163 H CB -0.020 29.708 29.762 -0.056 0.000 1.368 163 H HN 0.360 nan 8.280 nan 0.000 0.495 164 Q N 0.218 119.956 119.800 -0.104 0.000 2.046 164 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 164 Q C 2.806 178.751 176.000 -0.092 0.000 0.975 164 Q CA 1.300 57.024 55.803 -0.131 0.000 0.836 164 Q CB -0.437 28.329 28.738 0.048 0.000 0.896 164 Q HN 0.524 nan 8.270 nan 0.000 0.428 165 L N -0.028 121.170 121.223 -0.043 0.000 2.079 165 L HA -0.227 4.113 4.340 0.000 0.000 0.210 165 L C 2.676 179.514 176.870 -0.054 0.000 1.081 165 L CA 0.866 55.689 54.840 -0.028 0.000 0.752 165 L CB -0.643 41.410 42.059 -0.012 0.000 0.896 165 L HN 0.260 nan 8.230 nan 0.000 0.433 166 C N -0.038 119.210 119.300 -0.087 0.000 2.413 166 C HA -0.168 4.292 4.460 0.000 0.000 0.276 166 C C 2.832 177.737 174.990 -0.141 0.000 1.248 166 C CA 0.804 59.763 59.018 -0.098 0.000 1.742 166 C CB -0.672 27.011 27.740 -0.095 0.000 2.017 166 C HN 0.424 nan 8.230 nan 0.000 0.481 167 K N 0.112 120.366 120.400 -0.243 0.000 2.148 167 K HA -0.185 4.136 4.320 0.000 0.000 0.204 167 K C 2.255 178.786 176.600 -0.115 0.000 1.050 167 K CA 1.075 57.182 56.287 -0.301 0.000 0.942 167 K CB -0.236 31.834 32.500 -0.717 0.000 0.724 167 K HN 0.589 nan 8.250 nan 0.000 0.446 168 Q N 0.528 120.303 119.800 -0.042 0.000 2.020 168 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 168 Q C 2.063 178.059 176.000 -0.007 0.000 0.974 168 Q CA 1.408 57.216 55.803 0.008 0.000 0.829 168 Q CB -0.133 28.600 28.738 -0.008 0.000 0.894 168 Q HN 0.281 nan 8.270 nan 0.000 0.433 169 A N 0.997 123.808 122.820 -0.016 0.000 1.903 169 A HA -0.247 4.073 4.320 0.000 0.000 0.219 169 A C 2.005 179.582 177.584 -0.012 0.000 1.191 169 A CA 1.839 53.871 52.037 -0.008 0.000 0.638 169 A CB -0.883 18.110 19.000 -0.011 0.000 0.823 169 A HN 0.519 nan 8.150 nan 0.000 0.451 170 I N -0.969 119.584 120.570 -0.028 0.000 2.202 170 I HA -0.211 3.959 4.170 0.000 0.000 0.242 170 I C 2.665 178.774 176.117 -0.013 0.000 1.091 170 I CA 1.756 63.039 61.300 -0.027 0.000 1.368 170 I CB -0.552 37.418 38.000 -0.049 0.000 1.058 170 I HN 0.269 nan 8.210 nan 0.000 0.410 171 T N 1.271 115.822 114.554 -0.006 0.000 2.684 171 T HA -0.157 4.193 4.350 0.000 0.000 0.267 171 T C 1.913 176.620 174.700 0.011 0.000 1.036 171 T CA 1.430 63.536 62.100 0.010 0.000 1.148 171 T CB -0.346 68.540 68.868 0.031 0.000 0.863 171 T HN 0.231 nan 8.240 nan 0.000 0.436 172 L N 0.628 121.858 121.223 0.012 0.000 2.093 172 L HA -0.042 4.298 4.340 0.000 0.000 0.208 172 L C 3.066 179.943 176.870 0.010 0.000 1.085 172 L CA 1.075 55.925 54.840 0.016 0.000 0.755 172 L CB -0.746 41.325 42.059 0.020 0.000 0.904 172 L HN 0.235 nan 8.230 nan 0.000 0.435 173 A N 0.412 123.236 122.820 0.006 0.000 1.865 173 A HA -0.225 4.095 4.320 0.000 0.000 0.217 173 A C 2.404 179.990 177.584 0.004 0.000 1.191 173 A CA 1.663 53.703 52.037 0.004 0.000 0.623 173 A CB -0.523 18.477 19.000 0.000 0.000 0.826 173 A HN 0.311 nan 8.150 nan 0.000 0.444 174 R N -0.717 119.784 120.500 0.002 0.000 2.148 174 R HA -0.026 4.314 4.340 0.000 0.000 0.227 174 R C 2.340 178.643 176.300 0.005 0.000 1.103 174 R CA 0.957 57.059 56.100 0.002 0.000 0.983 174 R CB -0.375 29.925 30.300 0.000 0.000 0.874 174 R HN 0.532 nan 8.270 nan 0.000 0.451 175 A N -0.193 122.632 122.820 0.008 0.000 2.015 175 A HA 0.031 4.351 4.320 0.000 0.000 0.219 175 A C 1.549 179.138 177.584 0.009 0.000 1.163 175 A CA 1.599 53.642 52.037 0.009 0.000 0.646 175 A CB -0.062 18.946 19.000 0.014 0.000 0.806 175 A HN 0.478 nan 8.150 nan 0.000 0.448 176 G N -3.079 105.726 108.800 0.009 0.000 2.321 176 G HA2 0.305 4.265 3.960 0.000 0.000 0.174 176 G HA3 0.305 4.265 3.960 0.000 0.000 0.174 176 G C 0.236 175.144 174.900 0.013 0.000 1.008 176 G CA 0.014 45.120 45.100 0.010 0.000 0.739 176 G HN 1.315 nan 8.290 nan 0.000 0.502 177 A N 0.490 123.317 122.820 0.011 0.000 2.520 177 A HA 0.516 4.836 4.320 0.000 0.000 0.245 177 A C 1.108 178.698 177.584 0.010 0.000 1.072 177 A CA 0.914 52.958 52.037 0.010 0.000 0.761 177 A CB 0.270 19.275 19.000 0.008 0.000 1.004 177 A HN 0.243 nan 8.150 nan 0.000 0.499 178 D N 1.653 122.060 120.400 0.012 0.000 2.216 178 D HA 0.050 4.690 4.640 0.000 0.000 0.208 178 D C 0.311 176.615 176.300 0.006 0.000 0.960 178 D CA 1.190 55.197 54.000 0.010 0.000 0.861 178 D CB 0.151 40.960 40.800 0.014 0.000 0.985 178 D HN 0.619 nan 8.370 nan 0.000 0.493 179 M N 1.158 120.760 119.600 0.003 0.000 2.530 179 M HA 0.300 4.780 4.480 0.000 0.000 0.307 179 M C -0.462 175.844 176.300 0.011 0.000 1.161 179 M CA -0.958 54.344 55.300 0.004 0.000 0.903 179 M CB 3.235 35.833 32.600 -0.004 0.000 1.711 179 M HN -0.293 nan 8.290 nan 0.000 0.451 180 V N -0.772 119.155 119.914 0.021 0.000 2.732 180 V HA 0.654 4.774 4.120 0.000 0.000 0.310 180 V C -0.745 175.389 176.094 0.067 0.000 1.053 180 V CA -0.550 61.771 62.300 0.035 0.000 0.957 180 V CB 1.644 33.485 31.823 0.029 0.000 1.018 180 V HN 1.030 nan 8.190 nan 0.000 0.452 181 C N 4.502 123.866 119.300 0.105 0.000 2.816 181 C HA 0.503 4.963 4.460 0.000 0.000 0.255 181 C C -2.683 172.445 174.990 0.229 0.000 1.141 181 C CA -1.092 58.062 59.018 0.227 0.000 1.554 181 C CB -0.040 27.905 27.740 0.342 0.000 1.778 181 C HN 0.783 nan 8.230 nan 0.000 0.429 182 P HA 0.103 nan 4.420 nan 0.000 0.270 182 P C 0.624 177.952 177.300 0.046 0.000 1.242 182 P CA 0.763 63.918 63.100 0.093 0.000 0.768 182 P CB 0.559 32.310 31.700 0.084 0.000 0.820 183 S N 0.977 116.562 115.700 -0.193 0.000 2.664 183 S HA 0.065 4.536 4.470 0.000 0.000 0.245 183 S C 0.807 175.261 174.600 -0.244 0.000 1.019 183 S CA -0.378 57.479 58.200 -0.572 0.000 0.996 183 S CB -0.377 62.216 63.200 -1.012 0.000 0.878 183 S HN 0.394 nan 8.310 nan 0.000 0.493 184 D N 0.712 121.065 120.400 -0.079 0.000 2.355 184 D HA 0.008 4.648 4.640 0.000 0.000 0.206 184 D C 0.872 177.205 176.300 0.056 0.000 1.010 184 D CA 0.077 54.068 54.000 -0.016 0.000 0.875 184 D CB -0.334 40.443 40.800 -0.038 0.000 0.966 184 D HN 0.260 nan 8.370 nan 0.000 0.512 185 M N 0.121 119.759 119.600 0.064 0.000 2.503 185 M HA -0.164 4.317 4.480 0.000 0.000 0.199 185 M C -0.356 175.985 176.300 0.069 0.000 0.466 185 M CA 0.703 56.063 55.300 0.099 0.000 0.510 185 M CB -1.660 31.039 32.600 0.166 0.000 1.858 185 M HN 0.212 nan 8.290 nan 0.000 0.799 186 M N 0.051 119.652 119.600 0.001 0.000 2.240 186 M HA 0.192 4.672 4.480 0.000 0.000 0.333 186 M C 0.640 176.946 176.300 0.009 0.000 1.110 186 M CA 0.128 55.416 55.300 -0.020 0.000 1.173 186 M CB 0.216 32.789 32.600 -0.045 0.000 1.458 186 M HN 0.030 nan 8.290 nan 0.000 0.458 187 D N 1.273 121.678 120.400 0.009 0.000 2.390 187 D HA 0.360 5.000 4.640 0.000 0.000 0.249 187 D C 1.203 177.509 176.300 0.010 0.000 1.144 187 D CA 0.906 54.914 54.000 0.013 0.000 0.880 187 D CB 0.720 41.528 40.800 0.013 0.000 1.182 187 D HN 0.880 nan 8.370 nan 0.000 0.451 188 G N 2.838 111.646 108.800 0.013 0.000 2.143 188 G HA2 -0.336 3.624 3.960 0.000 0.000 0.249 188 G HA3 -0.336 3.624 3.960 0.000 0.000 0.249 188 G C 1.308 176.216 174.900 0.013 0.000 0.981 188 G CA 0.574 45.681 45.100 0.012 0.000 0.665 188 G HN 0.555 nan 8.290 nan 0.000 0.528 189 R N 0.541 121.050 120.500 0.015 0.000 2.153 189 R HA 0.162 4.502 4.340 0.000 0.000 0.218 189 R C 2.052 178.362 176.300 0.017 0.000 1.072 189 R CA 1.778 57.887 56.100 0.014 0.000 0.990 189 R CB -0.992 29.315 30.300 0.012 0.000 0.889 189 R HN 0.559 nan 8.270 nan 0.000 0.452 190 V N 1.505 121.433 119.914 0.023 0.000 2.261 190 V HA -0.221 3.899 4.120 0.000 0.000 0.246 190 V C 2.641 178.744 176.094 0.016 0.000 1.047 190 V CA 2.204 64.518 62.300 0.024 0.000 1.015 190 V CB -0.836 31.003 31.823 0.027 0.000 0.642 190 V HN 0.440 nan 8.190 nan 0.000 0.446 191 S N -0.540 115.168 115.700 0.014 0.000 2.365 191 S HA -0.239 4.231 4.470 0.000 0.000 0.225 191 S C 2.117 176.722 174.600 0.007 0.000 1.039 191 S CA 1.815 60.021 58.200 0.010 0.000 1.033 191 S CB -0.392 62.813 63.200 0.009 0.000 0.887 191 S HN 0.638 nan 8.310 nan 0.000 0.447 192 A N 1.030 123.855 122.820 0.008 0.000 1.873 192 A HA 0.024 4.344 4.320 0.000 0.000 0.215 192 A C 2.080 179.665 177.584 0.001 0.000 1.186 192 A CA 1.428 53.469 52.037 0.006 0.000 0.616 192 A CB -0.789 18.217 19.000 0.010 0.000 0.823 192 A HN 0.578 nan 8.150 nan 0.000 0.442 193 I N -0.772 119.799 120.570 0.001 0.000 2.208 193 I HA -0.295 3.875 4.170 0.000 0.000 0.245 193 I C 2.662 178.779 176.117 -0.001 0.000 1.097 193 I CA 1.867 63.166 61.300 -0.003 0.000 1.363 193 I CB -0.244 37.758 38.000 0.004 0.000 1.051 193 I HN 0.307 nan 8.210 nan 0.000 0.413 194 R N 1.150 121.652 120.500 0.003 0.000 2.083 194 R HA -0.214 4.126 4.340 0.000 0.000 0.237 194 R C 2.146 178.446 176.300 -0.000 0.000 1.137 194 R CA 1.847 57.948 56.100 0.003 0.000 0.951 194 R CB -0.421 29.882 30.300 0.005 0.000 0.851 194 R HN 0.383 nan 8.270 nan 0.000 0.434 195 E N -0.639 119.561 120.200 -0.000 0.000 2.072 195 E HA -0.126 4.224 4.350 0.000 0.000 0.191 195 E C 1.749 178.346 176.600 -0.006 0.000 0.985 195 E CA 1.376 57.775 56.400 -0.002 0.000 0.801 195 E CB 0.053 29.753 29.700 -0.000 0.000 0.750 195 E HN 0.356 nan 8.360 nan 0.000 0.452 196 S N 0.879 116.573 115.700 -0.009 0.000 2.351 196 S HA -0.187 4.283 4.470 0.000 0.000 0.220 196 S C 1.996 176.585 174.600 -0.018 0.000 1.035 196 S CA 1.088 59.278 58.200 -0.018 0.000 1.031 196 S CB -0.343 62.840 63.200 -0.029 0.000 0.928 196 S HN 0.242 nan 8.310 nan 0.000 0.433 197 L N 1.404 122.619 121.223 -0.014 0.000 2.042 197 L HA -0.181 4.159 4.340 0.000 0.000 0.210 197 L C 2.226 179.091 176.870 -0.008 0.000 1.076 197 L CA 1.245 56.078 54.840 -0.011 0.000 0.749 197 L CB -0.748 41.307 42.059 -0.006 0.000 0.893 197 L HN 0.208 nan 8.230 nan 0.000 0.432 198 D N -0.303 120.093 120.400 -0.006 0.000 2.117 198 D HA -0.193 4.447 4.640 0.000 0.000 0.197 198 D C 2.319 178.616 176.300 -0.006 0.000 0.987 198 D CA 1.362 55.359 54.000 -0.004 0.000 0.829 198 D CB -0.139 40.659 40.800 -0.003 0.000 0.961 198 D HN 0.294 nan 8.370 nan 0.000 0.460 199 M N 0.280 119.875 119.600 -0.008 0.000 2.159 199 M HA -0.108 4.372 4.480 0.000 0.000 0.263 199 M C 1.526 177.821 176.300 -0.009 0.000 1.063 199 M CA 1.019 56.315 55.300 -0.008 0.000 1.110 199 M CB 0.072 32.667 32.600 -0.009 0.000 1.374 199 M HN -0.142 nan 8.290 nan 0.000 0.411 200 E N -0.336 119.857 120.200 -0.012 0.000 2.511 200 E HA 0.030 4.380 4.350 0.000 0.000 0.196 200 E C 1.283 177.877 176.600 -0.009 0.000 1.066 200 E CA 0.752 57.145 56.400 -0.013 0.000 0.871 200 E CB 0.085 29.774 29.700 -0.017 0.000 0.863 200 E HN 0.654 nan 8.360 nan 0.000 0.520 201 G N 0.453 109.248 108.800 -0.007 0.000 2.144 201 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 201 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 201 G C 0.549 175.447 174.900 -0.004 0.000 0.988 201 G CA 0.098 45.195 45.100 -0.005 0.000 0.659 201 G HN 0.284 nan 8.290 nan 0.000 0.522 202 C N 2.688 121.986 119.300 -0.004 0.000 2.447 202 C HA 0.498 4.958 4.460 0.000 0.000 0.402 202 C C 2.185 177.174 174.990 -0.001 0.000 1.356 202 C CA 0.367 59.383 59.018 -0.003 0.000 1.712 202 C CB -1.597 26.141 27.740 -0.004 0.000 2.540 202 C HN 0.690 nan 8.230 nan 0.000 0.593 203 T N -3.521 111.032 114.554 -0.001 0.000 3.055 203 T HA -0.108 4.242 4.350 0.000 0.000 0.265 203 T C 1.239 175.940 174.700 0.001 0.000 1.111 203 T CA 1.214 63.314 62.100 -0.000 0.000 1.118 203 T CB -0.087 68.781 68.868 -0.000 0.000 0.909 203 T HN 0.429 nan 8.240 nan 0.000 0.501 204 D N 1.674 122.075 120.400 0.001 0.000 2.317 204 D HA 0.018 4.658 4.640 0.000 0.000 0.211 204 D C 0.184 176.486 176.300 0.003 0.000 0.966 204 D CA 0.593 54.595 54.000 0.002 0.000 0.876 204 D CB -0.060 40.742 40.800 0.003 0.000 0.927 204 D HN 0.362 nan 8.370 nan 0.000 0.519 205 T N 0.780 115.335 114.554 0.003 0.000 2.814 205 T HA 0.222 4.573 4.350 0.000 0.000 0.297 205 T C 0.358 175.060 174.700 0.004 0.000 0.956 205 T CA -0.240 61.862 62.100 0.004 0.000 1.123 205 T CB 1.461 70.331 68.868 0.004 0.000 0.902 205 T HN -0.168 nan 8.240 nan 0.000 0.528 206 S N 2.570 118.272 115.700 0.004 0.000 2.652 206 S HA 0.538 5.008 4.470 0.000 0.000 0.270 206 S C 0.151 174.756 174.600 0.008 0.000 1.243 206 S CA -0.769 57.433 58.200 0.003 0.000 0.999 206 S CB 0.528 63.727 63.200 -0.002 0.000 0.973 206 S HN 0.532 nan 8.310 nan 0.000 0.544 207 I N 2.254 122.830 120.570 0.010 0.000 2.410 207 I HA 0.239 4.409 4.170 0.000 0.000 0.286 207 I C -1.149 174.977 176.117 0.014 0.000 1.009 207 I CA -0.697 60.615 61.300 0.020 0.000 1.111 207 I CB 1.558 39.572 38.000 0.024 0.000 1.262 207 I HN 0.314 nan 8.210 nan 0.000 0.443 208 L N 7.531 128.765 121.223 0.019 0.000 2.302 208 L HA 0.521 4.861 4.340 0.000 0.000 0.285 208 L C 0.495 177.376 176.870 0.018 0.000 1.090 208 L CA -0.258 54.573 54.840 -0.015 0.000 0.866 208 L CB 0.345 42.378 42.059 -0.043 0.000 1.244 208 L HN 0.649 nan 8.230 nan 0.000 0.435 209 A N 4.687 127.515 122.820 0.013 0.000 2.454 209 A HA 0.190 4.510 4.320 0.000 0.000 0.260 209 A C -0.704 176.906 177.584 0.044 0.000 1.106 209 A CA -0.050 52.025 52.037 0.063 0.000 0.780 209 A CB -0.424 18.601 19.000 0.040 0.000 1.044 209 A HN 0.603 nan 8.150 nan 0.000 0.498 210 Y N 3.073 123.386 120.300 0.022 0.000 2.594 210 Y HA 0.161 4.711 4.550 0.000 0.000 0.344 210 Y C 1.744 177.647 175.900 0.006 0.000 1.185 210 Y CA 0.758 58.871 58.100 0.021 0.000 1.565 210 Y CB 0.765 39.234 38.460 0.015 0.000 1.415 210 Y HN 0.832 nan 8.280 nan 0.000 0.488 211 S N 0.790 116.539 115.700 0.082 0.000 2.388 211 S HA -0.048 4.422 4.470 0.000 0.000 0.223 211 S C 0.593 175.202 174.600 0.014 0.000 1.034 211 S CA 0.359 58.587 58.200 0.047 0.000 0.963 211 S CB 0.037 63.253 63.200 0.026 0.000 0.827 211 S HN 0.543 nan 8.310 nan 0.000 0.481 212 C N 2.909 122.215 119.300 0.011 0.000 2.566 212 C HA 0.576 5.036 4.460 0.000 0.000 0.300 212 C C -0.237 174.699 174.990 -0.089 0.000 1.147 212 C CA -1.169 57.809 59.018 -0.067 0.000 1.644 212 C CB -1.008 26.761 27.740 0.049 0.000 1.691 212 C HN 0.515 nan 8.230 nan 0.000 0.440 213 K N 1.986 122.304 120.400 -0.137 0.000 2.307 213 K HA 0.529 4.849 4.320 0.000 0.000 0.263 213 K C -1.352 175.143 176.600 -0.174 0.000 0.973 213 K CA -0.284 55.987 56.287 -0.027 0.000 0.846 213 K CB 0.830 33.380 32.500 0.082 0.000 1.100 213 K HN 0.497 nan 8.250 nan 0.000 0.438 214 Y N 1.320 121.595 120.300 -0.042 0.000 2.352 214 Y HA 0.335 4.885 4.550 0.000 0.000 0.326 214 Y C 0.560 176.485 175.900 0.042 0.000 1.166 214 Y CA -0.718 57.341 58.100 -0.068 0.000 1.182 214 Y CB 1.859 40.132 38.460 -0.312 0.000 1.216 214 Y HN 0.693 nan 8.280 nan 0.000 0.474 215 A N 2.673 125.596 122.820 0.172 0.000 2.981 215 A HA 0.262 4.582 4.320 0.000 0.000 0.280 215 A C 0.437 178.062 177.584 0.069 0.000 1.797 215 A CA 0.150 52.250 52.037 0.106 0.000 1.456 215 A CB -0.940 18.081 19.000 0.036 0.000 1.057 215 A HN 0.530 nan 8.150 nan 0.000 0.602 216 S N 0.599 116.261 115.700 -0.063 0.000 2.687 216 S HA 0.471 4.942 4.470 0.000 0.000 0.283 216 S C 1.295 175.709 174.600 -0.310 0.000 1.170 216 S CA 0.075 58.130 58.200 -0.242 0.000 1.008 216 S CB 1.024 63.934 63.200 -0.483 0.000 1.026 216 S HN 1.095 nan 8.310 nan 0.000 0.541 217 S N 1.424 116.967 115.700 -0.261 0.000 2.554 217 S HA 0.266 4.736 4.470 0.000 0.000 0.226 217 S C 0.472 174.859 174.600 -0.354 0.000 0.980 217 S CA -0.261 57.776 58.200 -0.271 0.000 0.939 217 S CB -0.467 62.567 63.200 -0.277 0.000 0.832 217 S HN 0.606 nan 8.310 nan 0.000 0.486 218 F N 0.967 120.774 119.950 -0.237 0.000 2.797 218 F HA 0.357 4.885 4.527 0.000 0.000 0.302 218 F C 0.684 176.468 175.800 -0.027 0.000 1.130 218 F CA -0.342 57.593 58.000 -0.108 0.000 1.387 218 F CB -0.250 38.721 39.000 -0.048 0.000 1.107 218 F HN 0.242 nan 8.300 nan 0.000 0.577 219 Y N -0.845 119.550 120.300 0.159 0.000 2.466 219 Y HA 0.260 4.810 4.550 0.000 0.000 0.272 219 Y C 2.235 178.190 175.900 0.092 0.000 1.169 219 Y CA -0.408 57.742 58.100 0.083 0.000 1.285 219 Y CB -1.244 37.210 38.460 -0.010 0.000 1.078 219 Y HN 0.052 nan 8.280 nan 0.000 0.523 220 G N 1.826 110.754 108.800 0.214 0.000 2.491 220 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 220 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 220 G C -0.547 174.441 174.900 0.145 0.000 1.180 220 G CA 0.908 46.126 45.100 0.196 0.000 0.774 220 G HN 0.288 nan 8.290 nan 0.000 0.562 221 P HA -0.015 nan 4.420 nan 0.000 0.219 221 P C 1.510 178.771 177.300 -0.066 0.000 1.150 221 P CA 0.373 63.495 63.100 0.036 0.000 0.814 221 P CB -0.098 31.636 31.700 0.057 0.000 0.787 222 F N 1.163 121.024 119.950 -0.148 0.000 2.134 222 F HA -0.161 4.366 4.527 0.000 0.000 0.299 222 F C 2.054 177.650 175.800 -0.340 0.000 1.097 222 F CA 1.527 59.379 58.000 -0.247 0.000 1.264 222 F CB -0.244 38.669 39.000 -0.145 0.000 1.001 222 F HN -0.275 nan 8.300 nan 0.000 0.479 223 R N 0.169 120.564 120.500 -0.173 0.000 2.148 223 R HA -0.119 4.221 4.340 0.000 0.000 0.227 223 R C 1.684 177.653 176.300 -0.551 0.000 1.103 223 R CA 1.250 57.053 56.100 -0.496 0.000 0.983 223 R CB -0.442 29.381 30.300 -0.794 0.000 0.874 223 R HN 0.344 nan 8.270 nan 0.000 0.451 224 D N 0.826 121.051 120.400 -0.292 0.000 2.117 224 D HA -0.089 4.551 4.640 0.000 0.000 0.198 224 D C 1.877 177.981 176.300 -0.327 0.000 0.982 224 D CA 1.400 55.312 54.000 -0.147 0.000 0.828 224 D CB -0.276 40.494 40.800 -0.051 0.000 0.967 224 D HN 0.182 nan 8.370 nan 0.000 0.464 225 A N 0.710 123.202 122.820 -0.545 0.000 1.865 225 A HA -0.162 4.158 4.320 0.000 0.000 0.217 225 A C 1.975 179.146 177.584 -0.689 0.000 1.191 225 A CA 1.207 52.764 52.037 -0.799 0.000 0.623 225 A CB -0.641 17.431 19.000 -1.547 0.000 0.826 225 A HN 0.182 nan 8.150 nan 0.000 0.444 226 L N -0.473 120.308 121.223 -0.737 0.000 2.591 226 L HA 0.105 4.445 4.340 0.000 0.000 0.228 226 L C 0.349 177.025 176.870 -0.324 0.000 1.133 226 L CA 0.829 55.357 54.840 -0.519 0.000 0.880 226 L CB -0.893 40.794 42.059 -0.620 0.000 1.033 226 L HN 0.566 nan 8.230 nan 0.000 0.450 227 D N -0.188 120.045 120.400 -0.279 0.000 2.740 227 D HA -0.218 4.422 4.640 0.000 0.000 0.231 227 D C 0.500 176.720 176.300 -0.133 0.000 1.194 227 D CA 0.892 54.804 54.000 -0.147 0.000 0.673 227 D CB -0.643 40.098 40.800 -0.099 0.000 0.995 227 D HN 0.413 nan 8.370 nan 0.000 0.411 228 S N -0.125 115.453 115.700 -0.203 0.000 2.941 228 S HA 0.117 4.587 4.470 0.000 0.000 0.251 228 S C 0.335 174.845 174.600 -0.151 0.000 1.029 228 S CA -0.807 57.297 58.200 -0.160 0.000 1.062 228 S CB 0.109 63.204 63.200 -0.175 0.000 0.977 228 S HN 0.360 nan 8.310 nan 0.000 0.552 229 H N 1.762 120.794 119.070 -0.062 0.000 2.897 229 H HA 0.175 4.731 4.556 0.000 0.000 0.347 229 H C 0.388 175.671 175.328 -0.076 0.000 1.068 229 H CA 0.349 56.365 56.048 -0.053 0.000 1.426 229 H CB 0.369 30.105 29.762 -0.044 0.000 1.410 229 H HN 0.327 nan 8.280 nan 0.000 0.597 230 M N 2.475 122.078 119.600 0.005 0.000 2.251 230 M HA 0.072 4.552 4.480 0.000 0.000 0.343 230 M C 0.897 177.192 176.300 -0.008 0.000 1.245 230 M CA 0.399 55.626 55.300 -0.123 0.000 1.061 230 M CB -0.076 32.403 32.600 -0.201 0.000 1.723 230 M HN 0.471 nan 8.290 nan 0.000 0.449 231 V N 2.410 122.333 119.914 0.014 0.000 3.214 231 V HA 0.658 4.778 4.120 0.000 0.000 0.306 231 V C 1.327 177.459 176.094 0.064 0.000 1.078 231 V CA -0.205 62.122 62.300 0.046 0.000 1.077 231 V CB 0.174 32.031 31.823 0.056 0.000 1.121 231 V HN 1.058 nan 8.190 nan 0.000 0.468 232 G N 0.848 109.677 108.800 0.049 0.000 2.212 232 G HA2 0.146 4.106 3.960 0.000 0.000 0.267 232 G HA3 0.146 4.106 3.960 0.000 0.000 0.267 232 G C 1.624 176.553 174.900 0.048 0.000 1.002 232 G CA 1.365 46.495 45.100 0.049 0.000 0.729 232 G HN 3.064 nan 8.290 nan 0.000 0.517 233 G N -1.666 107.159 108.800 0.040 0.000 2.168 233 G HA2 0.011 3.971 3.960 0.000 0.000 0.257 233 G HA3 0.011 3.971 3.960 0.000 0.000 0.257 233 G C 0.928 175.863 174.900 0.058 0.000 0.997 233 G CA 1.668 46.790 45.100 0.036 0.000 0.708 233 G HN 2.394 nan 8.290 nan 0.000 0.520 234 T N -1.596 113.015 114.554 0.096 0.000 2.754 234 T HA 0.577 4.927 4.350 0.000 0.000 0.286 234 T C 0.065 174.847 174.700 0.137 0.000 0.997 234 T CA 0.465 62.654 62.100 0.148 0.000 0.982 234 T CB 1.807 70.845 68.868 0.284 0.000 1.027 234 T HN 0.840 nan 8.240 nan 0.000 0.529 235 D N -1.760 118.741 120.400 0.169 0.000 2.652 235 D HA 0.354 4.994 4.640 0.000 0.000 0.285 235 D C -0.357 176.022 176.300 0.132 0.000 1.173 235 D CA -1.136 52.931 54.000 0.112 0.000 0.981 235 D CB 1.177 42.005 40.800 0.047 0.000 1.440 235 D HN 0.492 nan 8.370 nan 0.000 0.485 236 K N -0.601 119.765 120.400 -0.056 0.000 2.446 236 K HA 0.168 4.489 4.320 0.000 0.000 0.203 236 K C 0.610 176.922 176.600 -0.480 0.000 1.027 236 K CA -0.165 55.851 56.287 -0.451 0.000 1.166 236 K CB 0.302 32.468 32.500 -0.556 0.000 0.869 236 K HN 0.261 nan 8.250 nan 0.000 0.504 237 K N 0.606 120.906 120.400 -0.167 0.000 2.504 237 K HA -0.063 4.257 4.320 0.000 0.000 0.195 237 K C 1.648 178.223 176.600 -0.042 0.000 1.036 237 K CA 1.263 57.499 56.287 -0.085 0.000 0.984 237 K CB 0.029 32.521 32.500 -0.014 0.000 0.788 237 K HN 0.195 nan 8.250 nan 0.000 0.488 238 T N -2.030 112.518 114.554 -0.010 0.000 3.129 238 T HA -0.020 4.331 4.350 0.000 0.000 0.251 238 T C 1.193 176.024 174.700 0.219 0.000 1.117 238 T CA 0.247 62.409 62.100 0.104 0.000 1.034 238 T CB -0.168 68.790 68.868 0.151 0.000 0.968 238 T HN 0.388 nan 8.240 nan 0.000 0.526 239 Y N -0.820 119.499 120.300 0.031 0.000 2.844 239 Y HA 0.488 5.038 4.550 0.000 0.000 0.256 239 Y C 0.693 176.598 175.900 0.009 0.000 1.134 239 Y CA -1.176 56.935 58.100 0.018 0.000 1.209 239 Y CB -0.037 38.435 38.460 0.020 0.000 1.418 239 Y HN 0.066 nan 8.280 nan 0.000 0.459 240 Q N 2.000 121.698 119.800 -0.169 0.000 2.394 240 Q HA 0.350 4.690 4.340 0.000 0.000 0.248 240 Q C -0.619 175.339 176.000 -0.069 0.000 0.992 240 Q CA -0.105 55.641 55.803 -0.095 0.000 0.888 240 Q CB 1.187 29.860 28.738 -0.107 0.000 1.257 240 Q HN 0.311 nan 8.270 nan 0.000 0.462 241 M N 1.342 120.873 119.600 -0.116 0.000 2.250 241 M HA 0.067 4.548 4.480 0.000 0.000 0.344 241 M C -0.049 176.310 176.300 0.098 0.000 1.150 241 M CA -0.487 54.740 55.300 -0.121 0.000 1.147 241 M CB 0.627 32.928 32.600 -0.500 0.000 1.498 241 M HN 0.519 nan 8.290 nan 0.000 0.461 242 D N 3.318 123.803 120.400 0.141 0.000 2.450 242 D HA 0.073 4.713 4.640 0.000 0.000 0.247 242 D C -1.853 174.679 176.300 0.386 0.000 1.162 242 D CA -1.556 52.568 54.000 0.206 0.000 0.879 242 D CB 1.103 41.985 40.800 0.136 0.000 1.163 242 D HN 0.220 nan 8.370 nan 0.000 0.472 243 P HA -0.058 nan 4.420 nan 0.000 0.226 243 P C 0.918 178.316 177.300 0.162 0.000 1.146 243 P CA 0.710 63.976 63.100 0.277 0.000 0.773 243 P CB 0.295 32.116 31.700 0.201 0.000 0.772 244 S N -1.564 114.229 115.700 0.155 0.000 2.481 244 S HA -0.000 4.470 4.470 0.000 0.000 0.231 244 S C 0.808 175.481 174.600 0.122 0.000 0.996 244 S CA 0.662 58.923 58.200 0.102 0.000 0.942 244 S CB -0.570 62.679 63.200 0.081 0.000 0.768 244 S HN 0.238 nan 8.310 nan 0.000 0.520 245 N N 0.701 119.522 118.700 0.202 0.000 2.400 245 N HA 0.343 5.083 4.740 0.000 0.000 0.288 245 N C 0.449 176.109 175.510 0.250 0.000 1.024 245 N CA -0.193 52.974 53.050 0.194 0.000 0.894 245 N CB 1.903 40.496 38.487 0.177 0.000 1.173 245 N HN 0.170 nan 8.380 nan 0.000 0.487 246 S N 1.363 117.165 115.700 0.170 0.000 2.613 246 S HA 0.054 4.524 4.470 0.000 0.000 0.235 246 S C 1.566 176.244 174.600 0.130 0.000 1.073 246 S CA -0.317 57.989 58.200 0.177 0.000 0.899 246 S CB 0.291 63.568 63.200 0.128 0.000 0.818 246 S HN 0.530 nan 8.310 nan 0.000 0.484 247 R N 1.759 122.316 120.500 0.096 0.000 2.105 247 R HA -0.089 4.251 4.340 0.000 0.000 0.239 247 R C 2.180 178.522 176.300 0.070 0.000 1.135 247 R CA 1.764 57.907 56.100 0.072 0.000 0.967 247 R CB -0.414 29.919 30.300 0.056 0.000 0.861 247 R HN 0.651 nan 8.270 nan 0.000 0.442 248 E N -0.145 120.102 120.200 0.077 0.000 2.160 248 E HA -0.211 4.139 4.350 0.000 0.000 0.195 248 E C 1.754 178.381 176.600 0.045 0.000 0.991 248 E CA 1.158 57.591 56.400 0.056 0.000 0.810 248 E CB -0.103 29.630 29.700 0.056 0.000 0.742 248 E HN 0.522 nan 8.360 nan 0.000 0.466 249 A N 1.135 124.002 122.820 0.079 0.000 1.908 249 A HA -0.257 4.063 4.320 0.000 0.000 0.218 249 A C 1.899 179.517 177.584 0.057 0.000 1.181 249 A CA 1.801 53.882 52.037 0.074 0.000 0.627 249 A CB -0.496 18.600 19.000 0.161 0.000 0.818 249 A HN 0.333 nan 8.150 nan 0.000 0.445 250 E N -0.985 119.251 120.200 0.060 0.000 2.106 250 E HA -0.176 4.175 4.350 0.000 0.000 0.192 250 E C 2.292 178.913 176.600 0.035 0.000 0.984 250 E CA 0.859 57.287 56.400 0.047 0.000 0.806 250 E CB -0.172 29.556 29.700 0.046 0.000 0.750 250 E HN 0.586 nan 8.360 nan 0.000 0.458 251 R N 1.022 121.542 120.500 0.032 0.000 2.096 251 R HA -0.191 4.149 4.340 0.000 0.000 0.240 251 R C 2.064 178.376 176.300 0.020 0.000 1.139 251 R CA 1.533 57.648 56.100 0.025 0.000 0.952 251 R CB 0.069 30.383 30.300 0.024 0.000 0.854 251 R HN 0.129 nan 8.270 nan 0.000 0.436 252 E N -0.213 119.996 120.200 0.016 0.000 2.107 252 E HA -0.130 4.220 4.350 0.000 0.000 0.191 252 E C 1.903 178.513 176.600 0.018 0.000 0.982 252 E CA 1.081 57.488 56.400 0.012 0.000 0.809 252 E CB -0.136 29.562 29.700 -0.004 0.000 0.756 252 E HN 0.439 nan 8.360 nan 0.000 0.459 253 A N 1.595 124.428 122.820 0.022 0.000 1.902 253 A HA -0.207 4.113 4.320 0.000 0.000 0.217 253 A C 2.380 179.977 177.584 0.021 0.000 1.181 253 A CA 2.385 54.437 52.037 0.024 0.000 0.623 253 A CB -0.830 18.189 19.000 0.031 0.000 0.818 253 A HN 0.358 nan 8.150 nan 0.000 0.443 254 E N -0.265 119.948 120.200 0.021 0.000 2.077 254 E HA -0.008 4.342 4.350 0.000 0.000 0.193 254 E C 2.283 178.893 176.600 0.016 0.000 0.989 254 E CA 2.088 58.499 56.400 0.019 0.000 0.800 254 E CB -1.138 28.574 29.700 0.019 0.000 0.746 254 E HN 0.991 nan 8.360 nan 0.000 0.452 255 A N 1.327 124.157 122.820 0.017 0.000 1.898 255 A HA -0.140 4.180 4.320 0.000 0.000 0.216 255 A C 2.096 179.690 177.584 0.016 0.000 1.181 255 A CA 1.770 53.816 52.037 0.016 0.000 0.620 255 A CB -0.258 18.752 19.000 0.016 0.000 0.819 255 A HN 0.430 nan 8.150 nan 0.000 0.442 256 D N 0.205 120.616 120.400 0.018 0.000 2.178 256 D HA -0.022 4.618 4.640 0.000 0.000 0.202 256 D C 2.174 178.483 176.300 0.015 0.000 0.974 256 D CA 1.368 55.380 54.000 0.019 0.000 0.841 256 D CB -0.379 40.435 40.800 0.024 0.000 0.953 256 D HN 0.426 nan 8.370 nan 0.000 0.478 257 A N 0.988 123.816 122.820 0.014 0.000 1.873 257 A HA -0.153 4.167 4.320 0.000 0.000 0.215 257 A C 2.283 179.873 177.584 0.010 0.000 1.186 257 A CA 2.147 54.191 52.037 0.011 0.000 0.616 257 A CB -0.614 18.393 19.000 0.011 0.000 0.823 257 A HN 0.314 nan 8.150 nan 0.000 0.442 258 S N -0.369 115.337 115.700 0.011 0.000 2.515 258 S HA -0.045 4.425 4.470 0.000 0.000 0.231 258 S C 1.225 175.831 174.600 0.009 0.000 0.987 258 S CA 1.106 59.312 58.200 0.010 0.000 0.936 258 S CB -0.260 62.946 63.200 0.010 0.000 0.766 258 S HN 0.669 nan 8.310 nan 0.000 0.528 259 E N 0.673 120.879 120.200 0.011 0.000 2.479 259 E HA 0.273 4.623 4.350 0.000 0.000 0.193 259 E C 1.073 177.679 176.600 0.010 0.000 1.049 259 E CA 0.219 56.625 56.400 0.011 0.000 0.870 259 E CB 0.108 29.816 29.700 0.013 0.000 0.944 259 E HN 0.713 nan 8.360 nan 0.000 0.492 260 G N 1.211 110.016 108.800 0.009 0.000 2.148 260 G HA2 -0.243 3.717 3.960 0.000 0.000 0.203 260 G HA3 -0.243 3.717 3.960 0.000 0.000 0.203 260 G C 0.356 175.261 174.900 0.008 0.000 0.993 260 G CA -0.168 44.937 45.100 0.007 0.000 0.661 260 G HN 0.412 nan 8.290 nan 0.000 0.518 261 A N 0.255 123.081 122.820 0.010 0.000 2.565 261 A HA 0.452 4.773 4.320 0.000 0.000 0.237 261 A C 1.282 178.868 177.584 0.003 0.000 1.053 261 A CA 1.092 53.135 52.037 0.009 0.000 0.755 261 A CB 0.267 19.274 19.000 0.011 0.000 0.980 261 A HN 0.296 nan 8.150 nan 0.000 0.506 262 D N 1.209 121.609 120.400 -0.000 0.000 2.213 262 D HA 0.067 4.707 4.640 0.000 0.000 0.205 262 D C 0.290 176.582 176.300 -0.012 0.000 0.961 262 D CA 1.331 55.328 54.000 -0.006 0.000 0.853 262 D CB 0.103 40.899 40.800 -0.007 0.000 0.967 262 D HN 0.643 nan 8.370 nan 0.000 0.496 263 M N 0.494 120.083 119.600 -0.018 0.000 2.470 263 M HA 0.334 4.814 4.480 0.000 0.000 0.285 263 M C -1.378 174.899 176.300 -0.038 0.000 1.213 263 M CA -0.521 54.760 55.300 -0.031 0.000 0.901 263 M CB 3.346 35.918 32.600 -0.048 0.000 1.718 263 M HN -0.293 nan 8.290 nan 0.000 0.469 264 L N 2.711 123.912 121.223 -0.037 0.000 2.282 264 L HA 0.630 4.970 4.340 0.000 0.000 0.288 264 L C -0.646 176.182 176.870 -0.070 0.000 1.033 264 L CA -0.582 54.236 54.840 -0.037 0.000 0.807 264 L CB 1.722 43.776 42.059 -0.008 0.000 1.209 264 L HN 0.697 nan 8.230 nan 0.000 0.423 265 M N 4.181 123.707 119.600 -0.123 0.000 2.300 265 M HA 0.552 5.032 4.480 0.000 0.000 0.348 265 M C -1.199 175.067 176.300 -0.057 0.000 1.151 265 M CA -0.219 54.974 55.300 -0.179 0.000 1.046 265 M CB 1.664 33.947 32.600 -0.528 0.000 1.647 265 M HN 0.239 nan 8.290 nan 0.000 0.451 266 V N 4.759 124.687 119.914 0.023 0.000 2.513 266 V HA 0.709 4.829 4.120 0.000 0.000 0.299 266 V C -0.604 175.593 176.094 0.171 0.000 1.035 266 V CA -0.806 61.566 62.300 0.120 0.000 0.889 266 V CB 1.731 33.659 31.823 0.175 0.000 0.988 266 V HN 0.865 nan 8.190 nan 0.000 0.440 267 K N 4.904 125.418 120.400 0.190 0.000 2.557 267 K HA 0.485 4.805 4.320 0.000 0.000 0.257 267 K C -3.036 173.627 176.600 0.106 0.000 0.933 267 K CA -1.422 54.993 56.287 0.213 0.000 0.820 267 K CB 3.165 35.815 32.500 0.249 0.000 1.330 267 K HN 0.349 nan 8.250 nan 0.000 0.432 268 P HA 0.096 nan 4.420 nan 0.000 0.291 268 P C 0.020 177.553 177.300 0.389 0.000 1.287 268 P CA -0.059 63.196 63.100 0.259 0.000 0.767 268 P CB 0.473 32.327 31.700 0.257 0.000 1.290 269 G N -1.038 108.044 108.800 0.471 0.000 2.548 269 G HA2 0.036 3.996 3.960 0.000 0.000 0.221 269 G HA3 0.036 3.996 3.960 0.000 0.000 0.221 269 G C 1.353 176.489 174.900 0.394 0.000 1.796 269 G CA -0.088 45.397 45.100 0.641 0.000 0.889 269 G HN 0.323 nan 8.290 nan 0.000 0.599 270 L N 1.403 122.719 121.223 0.154 0.000 2.046 270 L HA -0.022 4.318 4.340 0.000 0.000 0.208 270 L C -0.429 176.353 176.870 -0.147 0.000 1.077 270 L CA 1.056 55.785 54.840 -0.185 0.000 0.747 270 L CB -0.991 40.946 42.059 -0.203 0.000 0.896 270 L HN 0.246 nan 8.230 nan 0.000 0.432 271 P HA -0.082 nan 4.420 nan 0.000 0.253 271 P C -0.202 176.674 177.300 -0.706 0.000 1.281 271 P CA 1.065 63.933 63.100 -0.387 0.000 0.792 271 P CB -0.112 31.328 31.700 -0.433 0.000 1.193 272 Y N -2.141 118.120 120.300 -0.065 0.000 2.768 272 Y HA 0.259 4.809 4.550 0.000 0.000 0.249 272 Y C 1.673 177.575 175.900 0.003 0.000 1.146 272 Y CA -0.282 57.785 58.100 -0.056 0.000 1.171 272 Y CB -0.280 38.161 38.460 -0.032 0.000 1.249 272 Y HN -0.217 nan 8.280 nan 0.000 0.567 273 L N 0.671 121.917 121.223 0.038 0.000 2.127 273 L HA -0.252 4.088 4.340 0.000 0.000 0.211 273 L C 2.153 179.046 176.870 0.037 0.000 1.089 273 L CA 1.828 56.684 54.840 0.027 0.000 0.757 273 L CB -0.333 41.682 42.059 -0.075 0.000 0.899 273 L HN 0.436 nan 8.230 nan 0.000 0.434 274 D N 0.111 120.519 120.400 0.013 0.000 2.117 274 D HA -0.157 4.483 4.640 0.000 0.000 0.197 274 D C 2.030 178.373 176.300 0.072 0.000 0.987 274 D CA 1.364 55.378 54.000 0.024 0.000 0.829 274 D CB -0.587 40.212 40.800 -0.003 0.000 0.961 274 D HN 0.252 nan 8.370 nan 0.000 0.460 275 V N 0.874 120.862 119.914 0.123 0.000 2.453 275 V HA -0.176 3.944 4.120 0.000 0.000 0.247 275 V C 2.632 178.816 176.094 0.151 0.000 1.048 275 V CA 0.973 63.376 62.300 0.172 0.000 1.049 275 V CB -0.649 31.349 31.823 0.291 0.000 0.672 275 V HN 0.122 nan 8.190 nan 0.000 0.457 276 L N 1.386 122.703 121.223 0.156 0.000 2.012 276 L HA -0.154 4.186 4.340 0.000 0.000 0.210 276 L C 2.446 179.371 176.870 0.092 0.000 1.073 276 L CA 2.557 57.478 54.840 0.134 0.000 0.748 276 L CB -1.067 41.087 42.059 0.159 0.000 0.891 276 L HN 0.232 nan 8.230 nan 0.000 0.431 277 A N -0.685 122.180 122.820 0.074 0.000 1.930 277 A HA -0.126 4.194 4.320 0.000 0.000 0.217 277 A C 2.547 180.160 177.584 0.049 0.000 1.175 277 A CA 2.407 54.475 52.037 0.051 0.000 0.627 277 A CB -0.906 18.114 19.000 0.034 0.000 0.815 277 A HN 0.472 nan 8.150 nan 0.000 0.443 278 K N -0.048 120.387 120.400 0.058 0.000 2.025 278 K HA -0.002 4.319 4.320 0.000 0.000 0.207 278 K C 1.725 178.357 176.600 0.053 0.000 1.049 278 K CA 1.629 57.949 56.287 0.054 0.000 0.933 278 K CB -0.924 31.613 32.500 0.063 0.000 0.714 278 K HN 0.398 nan 8.250 nan 0.000 0.438 279 I N 1.032 121.641 120.570 0.064 0.000 2.315 279 I HA -0.122 4.048 4.170 0.000 0.000 0.248 279 I C 2.544 178.687 176.117 0.042 0.000 1.117 279 I CA 1.278 62.611 61.300 0.056 0.000 1.404 279 I CB -0.946 37.093 38.000 0.064 0.000 1.071 279 I HN 0.335 nan 8.210 nan 0.000 0.419 280 R N 1.597 122.123 120.500 0.044 0.000 2.105 280 R HA -0.207 4.133 4.340 0.000 0.000 0.239 280 R C 2.148 178.464 176.300 0.026 0.000 1.135 280 R CA 1.800 57.920 56.100 0.033 0.000 0.967 280 R CB -0.657 29.664 30.300 0.036 0.000 0.861 280 R HN 0.491 nan 8.270 nan 0.000 0.442 281 E N -0.280 119.937 120.200 0.028 0.000 2.072 281 E HA -0.201 4.149 4.350 0.000 0.000 0.191 281 E C 1.346 177.958 176.600 0.021 0.000 0.985 281 E CA 1.324 57.737 56.400 0.022 0.000 0.801 281 E CB 0.090 29.804 29.700 0.023 0.000 0.750 281 E HN 0.172 nan 8.360 nan 0.000 0.452 282 K N 0.219 120.634 120.400 0.025 0.000 2.166 282 K HA 0.089 4.409 4.320 0.000 0.000 0.201 282 K C 0.841 177.453 176.600 0.019 0.000 1.052 282 K CA 0.203 56.503 56.287 0.022 0.000 0.969 282 K CB 0.341 32.856 32.500 0.027 0.000 0.761 282 K HN -0.092 nan 8.250 nan 0.000 0.459 283 S N 0.218 115.930 115.700 0.020 0.000 2.610 283 S HA 0.181 4.652 4.470 0.000 0.000 0.273 283 S C 0.263 174.871 174.600 0.012 0.000 1.274 283 S CA -0.533 57.677 58.200 0.017 0.000 1.023 283 S CB 0.616 63.827 63.200 0.018 0.000 0.962 283 S HN -0.015 nan 8.310 nan 0.000 0.523 284 K N 2.658 123.064 120.400 0.010 0.000 2.399 284 K HA 0.351 4.671 4.320 0.000 0.000 0.204 284 K C -0.261 176.342 176.600 0.004 0.000 1.023 284 K CA 0.072 56.363 56.287 0.007 0.000 1.127 284 K CB -0.230 32.274 32.500 0.006 0.000 0.856 284 K HN 0.528 nan 8.250 nan 0.000 0.514 285 L N 2.003 123.228 121.223 0.004 0.000 2.360 285 L HA 0.358 4.698 4.340 0.000 0.000 0.271 285 L C -2.170 174.698 176.870 -0.004 0.000 1.057 285 L CA -2.211 52.629 54.840 -0.001 0.000 0.803 285 L CB 0.799 42.857 42.059 -0.001 0.000 1.207 285 L HN -0.207 nan 8.230 nan 0.000 0.445 286 P HA 0.128 nan 4.420 nan 0.000 0.269 286 P C -0.795 176.493 177.300 -0.020 0.000 1.209 286 P CA -0.005 63.086 63.100 -0.015 0.000 0.776 286 P CB 0.482 32.168 31.700 -0.023 0.000 0.876 287 M N 1.774 121.365 119.600 -0.016 0.000 2.436 287 M HA 0.421 4.902 4.480 0.000 0.000 0.331 287 M C -0.655 175.624 176.300 -0.035 0.000 1.135 287 M CA -0.804 54.487 55.300 -0.015 0.000 0.987 287 M CB 1.668 34.275 32.600 0.012 0.000 1.687 287 M HN 0.003 nan 8.290 nan 0.000 0.445 288 V N 1.516 121.398 119.914 -0.054 0.000 2.656 288 V HA 0.871 4.992 4.120 0.000 0.000 0.307 288 V C -0.278 175.780 176.094 -0.060 0.000 1.051 288 V CA -1.005 61.240 62.300 -0.090 0.000 0.893 288 V CB 1.763 33.499 31.823 -0.145 0.000 0.999 288 V HN 0.986 nan 8.190 nan 0.000 0.426 289 A N 3.217 125.988 122.820 -0.082 0.000 2.340 289 A HA 0.839 5.159 4.320 0.000 0.000 0.331 289 A C -1.691 175.835 177.584 -0.097 0.000 1.140 289 A CA -0.533 51.498 52.037 -0.011 0.000 0.801 289 A CB 1.246 20.306 19.000 0.100 0.000 1.234 289 A HN 0.770 nan 8.150 nan 0.000 0.469 290 Y N 1.384 121.660 120.300 -0.040 0.000 2.328 290 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 290 Y C 0.119 176.098 175.900 0.131 0.000 0.966 290 Y CA -0.441 57.655 58.100 -0.007 0.000 1.136 290 Y CB 1.007 39.515 38.460 0.079 0.000 1.170 290 Y HN 0.759 nan 8.280 nan 0.000 0.470 291 H N 6.907 126.121 119.070 0.239 0.000 2.787 291 H HA 0.468 5.024 4.556 0.000 0.000 0.275 291 H C -0.468 175.196 175.328 0.559 0.000 1.183 291 H CA -0.657 55.607 56.048 0.361 0.000 1.290 291 H CB 0.265 30.134 29.762 0.179 0.000 1.438 291 H HN 0.623 nan 8.280 nan 0.000 0.487 292 V N 2.579 122.762 119.914 0.450 0.000 3.336 292 V HA 0.086 4.206 4.120 0.000 0.000 0.304 292 V C 1.553 177.915 176.094 0.448 0.000 1.073 292 V CA 0.256 62.842 62.300 0.477 0.000 1.074 292 V CB 1.183 33.203 31.823 0.329 0.000 1.161 292 V HN 0.826 nan 8.190 nan 0.000 0.460 293 S N 1.283 117.272 115.700 0.483 0.000 2.365 293 S HA -0.140 4.330 4.470 0.000 0.000 0.225 293 S C 1.932 176.701 174.600 0.282 0.000 1.039 293 S CA 1.591 59.952 58.200 0.268 0.000 1.033 293 S CB -1.580 61.720 63.200 0.167 0.000 0.887 293 S HN 1.609 nan 8.310 nan 0.000 0.447 294 G N 1.426 110.420 108.800 0.322 0.000 2.432 294 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 294 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 294 G C 1.392 176.507 174.900 0.357 0.000 1.135 294 G CA 0.801 46.125 45.100 0.373 0.000 0.767 294 G HN 0.680 nan 8.290 nan 0.000 0.550 295 E N -0.734 119.606 120.200 0.233 0.000 2.072 295 E HA -0.132 4.218 4.350 0.000 0.000 0.191 295 E C 2.071 178.774 176.600 0.171 0.000 0.985 295 E CA 0.885 57.346 56.400 0.102 0.000 0.801 295 E CB -0.261 29.410 29.700 -0.048 0.000 0.750 295 E HN 0.585 nan 8.360 nan 0.000 0.452 296 Y N 1.440 121.757 120.300 0.028 0.000 2.181 296 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 296 Y C 2.266 178.272 175.900 0.177 0.000 1.146 296 Y CA 1.508 59.707 58.100 0.166 0.000 1.164 296 Y CB -0.280 38.262 38.460 0.136 0.000 0.982 296 Y HN -0.010 nan 8.280 nan 0.000 0.515 297 A N 0.425 123.399 122.820 0.256 0.000 1.902 297 A HA -0.224 4.096 4.320 0.000 0.000 0.217 297 A C 2.323 179.964 177.584 0.095 0.000 1.181 297 A CA 2.027 54.148 52.037 0.140 0.000 0.623 297 A CB -0.820 18.285 19.000 0.175 0.000 0.818 297 A HN 0.618 nan 8.150 nan 0.000 0.443 298 M N -0.853 118.841 119.600 0.156 0.000 2.086 298 M HA -0.126 4.354 4.480 0.000 0.000 0.261 298 M C 2.194 178.566 176.300 0.120 0.000 1.067 298 M CA 1.486 56.877 55.300 0.152 0.000 1.116 298 M CB -0.432 32.288 32.600 0.201 0.000 1.348 298 M HN 0.418 nan 8.290 nan 0.000 0.407 299 L N -0.304 121.002 121.223 0.138 0.000 1.994 299 L HA -0.262 4.078 4.340 0.000 0.000 0.208 299 L C 2.694 179.609 176.870 0.075 0.000 1.071 299 L CA 1.266 56.184 54.840 0.131 0.000 0.745 299 L CB -0.604 41.594 42.059 0.231 0.000 0.892 299 L HN 0.227 nan 8.230 nan 0.000 0.431 300 K N -0.091 120.306 120.400 -0.006 0.000 2.032 300 K HA -0.185 4.135 4.320 0.000 0.000 0.209 300 K C 2.120 178.702 176.600 -0.029 0.000 1.048 300 K CA 1.634 57.887 56.287 -0.057 0.000 0.927 300 K CB -0.484 31.870 32.500 -0.243 0.000 0.712 300 K HN 0.318 nan 8.250 nan 0.000 0.441 301 A N 1.282 124.093 122.820 -0.015 0.000 1.908 301 A HA -0.140 4.180 4.320 0.000 0.000 0.218 301 A C 2.395 179.942 177.584 -0.062 0.000 1.181 301 A CA 2.242 54.268 52.037 -0.019 0.000 0.627 301 A CB -0.579 18.434 19.000 0.022 0.000 0.818 301 A HN 0.351 nan 8.150 nan 0.000 0.445 302 A N -0.271 122.542 122.820 -0.011 0.000 1.898 302 A HA 0.214 4.534 4.320 0.000 0.000 0.216 302 A C 2.518 180.034 177.584 -0.112 0.000 1.181 302 A CA 1.970 53.991 52.037 -0.027 0.000 0.620 302 A CB -1.034 18.032 19.000 0.110 0.000 0.819 302 A HN 1.041 nan 8.150 nan 0.000 0.442 303 A N 0.113 122.907 122.820 -0.043 0.000 1.865 303 A HA -0.216 4.104 4.320 0.000 0.000 0.217 303 A C 1.903 179.438 177.584 -0.081 0.000 1.191 303 A CA 1.733 53.748 52.037 -0.037 0.000 0.623 303 A CB -0.667 18.349 19.000 0.026 0.000 0.826 303 A HN 0.630 nan 8.150 nan 0.000 0.444 304 E N -0.488 119.661 120.200 -0.085 0.000 2.153 304 E HA -0.157 4.193 4.350 0.000 0.000 0.194 304 E C 2.229 178.733 176.600 -0.160 0.000 0.988 304 E CA 1.495 57.842 56.400 -0.089 0.000 0.811 304 E CB -0.226 29.439 29.700 -0.058 0.000 0.746 304 E HN 0.663 nan 8.360 nan 0.000 0.466 305 K N 0.405 120.620 120.400 -0.309 0.000 2.418 305 K HA 0.127 4.448 4.320 0.000 0.000 0.195 305 K C 1.536 177.858 176.600 -0.464 0.000 1.035 305 K CA 0.917 56.903 56.287 -0.501 0.000 1.003 305 K CB -0.388 31.532 32.500 -0.966 0.000 0.793 305 K HN 0.317 nan 8.250 nan 0.000 0.494 306 G N -0.684 107.941 108.800 -0.293 0.000 2.176 306 G HA2 -0.256 3.704 3.960 0.000 0.000 0.253 306 G HA3 -0.256 3.704 3.960 0.000 0.000 0.253 306 G C 0.999 175.912 174.900 0.022 0.000 0.979 306 G CA 0.470 45.507 45.100 -0.105 0.000 0.641 306 G HN 0.494 nan 8.290 nan 0.000 0.530 307 Y N 0.323 120.621 120.300 -0.003 0.000 2.439 307 Y HA 0.339 4.889 4.550 0.000 0.000 0.292 307 Y C 1.868 177.759 175.900 -0.015 0.000 1.130 307 Y CA 0.420 58.516 58.100 -0.007 0.000 1.254 307 Y CB -0.240 38.220 38.460 -0.001 0.000 1.000 307 Y HN 0.720 nan 8.280 nan 0.000 0.554 308 I N -4.558 116.077 120.570 0.108 0.000 3.006 308 I HA 0.510 4.680 4.170 0.000 0.000 0.306 308 I C -0.304 175.806 176.117 -0.011 0.000 1.250 308 I CA -1.398 59.926 61.300 0.040 0.000 0.996 308 I CB 2.166 40.189 38.000 0.038 0.000 1.261 308 I HN -0.329 nan 8.210 nan 0.000 0.442 309 S N 2.288 117.960 115.700 -0.048 0.000 2.481 309 S HA 0.113 4.583 4.470 0.000 0.000 0.276 309 S C 0.909 175.439 174.600 -0.115 0.000 1.247 309 S CA 0.006 58.151 58.200 -0.092 0.000 1.053 309 S CB 0.620 63.743 63.200 -0.129 0.000 0.925 309 S HN 0.901 nan 8.310 nan 0.000 0.491 310 E N 4.257 124.396 120.200 -0.102 0.000 2.051 310 E HA -0.191 4.159 4.350 0.000 0.000 0.192 310 E C 1.852 178.312 176.600 -0.234 0.000 0.991 310 E CA 1.365 57.718 56.400 -0.078 0.000 0.799 310 E CB -0.088 29.654 29.700 0.070 0.000 0.748 310 E HN 0.804 nan 8.360 nan 0.000 0.449 311 K N 0.259 120.378 120.400 -0.468 0.000 1.985 311 K HA -0.182 4.138 4.320 0.000 0.000 0.210 311 K C 1.845 178.097 176.600 -0.579 0.000 1.047 311 K CA 1.907 57.624 56.287 -0.949 0.000 0.932 311 K CB -0.040 31.775 32.500 -1.142 0.000 0.716 311 K HN 0.077 nan 8.250 nan 0.000 0.439 312 D N 0.062 120.211 120.400 -0.418 0.000 2.123 312 D HA -0.160 4.480 4.640 0.000 0.000 0.196 312 D C 1.994 178.158 176.300 -0.227 0.000 0.992 312 D CA 2.077 55.889 54.000 -0.313 0.000 0.833 312 D CB -0.483 40.177 40.800 -0.233 0.000 0.954 312 D HN 0.526 nan 8.370 nan 0.000 0.455 313 T N -1.306 113.135 114.554 -0.188 0.000 2.812 313 T HA -0.061 4.289 4.350 0.000 0.000 0.264 313 T C 2.262 176.883 174.700 -0.132 0.000 1.042 313 T CA 0.778 62.800 62.100 -0.130 0.000 1.140 313 T CB -0.720 68.096 68.868 -0.086 0.000 0.870 313 T HN -0.043 nan 8.240 nan 0.000 0.445 314 V N 1.889 121.702 119.914 -0.168 0.000 2.295 314 V HA -0.075 4.045 4.120 0.000 0.000 0.246 314 V C 2.790 178.848 176.094 -0.059 0.000 1.049 314 V CA 1.547 63.751 62.300 -0.160 0.000 1.024 314 V CB -0.757 30.935 31.823 -0.219 0.000 0.648 314 V HN 0.468 nan 8.190 nan 0.000 0.447 315 L N -0.254 120.933 121.223 -0.059 0.000 2.083 315 L HA -0.221 4.119 4.340 0.000 0.000 0.209 315 L C 2.562 179.402 176.870 -0.051 0.000 1.083 315 L CA 2.060 56.879 54.840 -0.036 0.000 0.752 315 L CB -0.615 41.369 42.059 -0.126 0.000 0.899 315 L HN 0.453 nan 8.230 nan 0.000 0.433 316 E N 0.220 120.367 120.200 -0.090 0.000 2.077 316 E HA -0.190 4.160 4.350 0.000 0.000 0.193 316 E C 2.284 178.838 176.600 -0.077 0.000 0.989 316 E CA 1.255 57.606 56.400 -0.081 0.000 0.800 316 E CB 0.129 29.772 29.700 -0.095 0.000 0.746 316 E HN 0.203 nan 8.360 nan 0.000 0.452 317 V N 1.317 121.180 119.914 -0.085 0.000 2.287 317 V HA -0.294 3.826 4.120 0.000 0.000 0.248 317 V C 2.439 178.522 176.094 -0.018 0.000 1.053 317 V CA 1.756 63.987 62.300 -0.115 0.000 1.027 317 V CB -0.419 31.333 31.823 -0.118 0.000 0.646 317 V HN 0.363 nan 8.190 nan 0.000 0.447 318 L N -0.366 120.893 121.223 0.060 0.000 2.046 318 L HA -0.197 4.143 4.340 0.000 0.000 0.208 318 L C 2.572 179.516 176.870 0.124 0.000 1.077 318 L CA 1.772 56.706 54.840 0.157 0.000 0.747 318 L CB -0.676 41.436 42.059 0.087 0.000 0.896 318 L HN 0.288 nan 8.230 nan 0.000 0.432 319 K N 0.386 120.816 120.400 0.049 0.000 2.103 319 K HA -0.130 4.190 4.320 0.000 0.000 0.207 319 K C 2.159 178.765 176.600 0.011 0.000 1.048 319 K CA 1.702 58.006 56.287 0.029 0.000 0.930 319 K CB -0.259 32.243 32.500 0.004 0.000 0.716 319 K HN 0.058 nan 8.250 nan 0.000 0.444 320 S N -0.075 115.600 115.700 -0.042 0.000 2.382 320 S HA -0.076 4.395 4.470 0.000 0.000 0.228 320 S C 1.632 176.182 174.600 -0.084 0.000 1.027 320 S CA 1.289 59.426 58.200 -0.105 0.000 0.991 320 S CB -0.440 62.634 63.200 -0.210 0.000 0.823 320 S HN 0.276 nan 8.310 nan 0.000 0.469 321 F N 1.429 121.355 119.950 -0.041 0.000 2.134 321 F HA -0.035 4.492 4.527 0.000 0.000 0.299 321 F C 2.544 178.333 175.800 -0.018 0.000 1.097 321 F CA 1.136 59.121 58.000 -0.026 0.000 1.264 321 F CB -0.360 38.619 39.000 -0.036 0.000 1.001 321 F HN 0.018 nan 8.300 nan 0.000 0.479 322 R N 0.324 120.934 120.500 0.182 0.000 2.070 322 R HA -0.133 4.208 4.340 0.000 0.000 0.233 322 R C 2.449 178.780 176.300 0.052 0.000 1.137 322 R CA 1.434 57.588 56.100 0.091 0.000 0.945 322 R CB -0.395 29.942 30.300 0.061 0.000 0.845 322 R HN 0.083 nan 8.270 nan 0.000 0.430 323 R N -0.243 120.275 120.500 0.031 0.000 2.091 323 R HA -0.122 4.218 4.340 0.000 0.000 0.238 323 R C 1.794 178.101 176.300 0.013 0.000 1.136 323 R CA 1.722 57.828 56.100 0.010 0.000 0.959 323 R CB -0.373 29.921 30.300 -0.009 0.000 0.856 323 R HN 0.321 nan 8.270 nan 0.000 0.437 324 A N -0.688 122.142 122.820 0.017 0.000 2.172 324 A HA 0.076 4.396 4.320 0.000 0.000 0.216 324 A C 1.403 179.016 177.584 0.048 0.000 1.154 324 A CA 1.316 53.366 52.037 0.022 0.000 0.701 324 A CB -0.157 18.848 19.000 0.008 0.000 0.789 324 A HN 0.654 nan 8.150 nan 0.000 0.465 325 G N -2.930 105.904 108.800 0.056 0.000 2.183 325 G HA2 0.226 4.186 3.960 0.000 0.000 0.168 325 G HA3 0.226 4.186 3.960 0.000 0.000 0.168 325 G C 0.253 175.185 174.900 0.054 0.000 1.008 325 G CA -0.023 45.105 45.100 0.048 0.000 0.677 325 G HN 1.426 nan 8.290 nan 0.000 0.498 326 A N 0.635 123.503 122.820 0.079 0.000 2.454 326 A HA 0.543 4.863 4.320 0.000 0.000 0.260 326 A C 1.190 178.785 177.584 0.017 0.000 1.106 326 A CA 0.748 52.819 52.037 0.056 0.000 0.780 326 A CB 0.287 19.338 19.000 0.085 0.000 1.044 326 A HN 0.200 nan 8.150 nan 0.000 0.498 327 D N 1.533 121.928 120.400 -0.008 0.000 2.137 327 D HA 0.133 4.773 4.640 0.000 0.000 0.202 327 D C 0.898 177.170 176.300 -0.047 0.000 0.970 327 D CA 1.863 55.849 54.000 -0.023 0.000 0.837 327 D CB 0.171 40.956 40.800 -0.026 0.000 0.981 327 D HN 0.667 nan 8.370 nan 0.000 0.475 328 A N 0.233 123.010 122.820 -0.072 0.000 2.413 328 A HA 0.593 4.914 4.320 0.000 0.000 0.307 328 A C -0.961 176.520 177.584 -0.172 0.000 1.087 328 A CA -0.536 51.431 52.037 -0.116 0.000 0.750 328 A CB 2.220 21.144 19.000 -0.127 0.000 1.296 328 A HN -0.087 nan 8.150 nan 0.000 0.423 329 V N 0.964 120.738 119.914 -0.233 0.000 2.483 329 V HA 0.641 4.761 4.120 0.000 0.000 0.297 329 V C 0.392 176.257 176.094 -0.380 0.000 1.027 329 V CA -0.450 61.625 62.300 -0.375 0.000 0.855 329 V CB 1.347 32.888 31.823 -0.470 0.000 0.995 329 V HN 1.291 nan 8.190 nan 0.000 0.424 330 A N 3.252 125.785 122.820 -0.479 0.000 2.309 330 A HA 0.759 5.079 4.320 0.000 0.000 0.290 330 A C 0.160 177.396 177.584 -0.580 0.000 1.206 330 A CA -0.094 51.558 52.037 -0.641 0.000 0.850 330 A CB 0.739 19.086 19.000 -1.089 0.000 1.118 330 A HN 0.913 nan 8.150 nan 0.000 0.523 331 T N 1.580 115.892 114.554 -0.404 0.000 3.097 331 T HA 0.427 4.777 4.350 0.000 0.000 0.332 331 T C -0.190 174.465 174.700 -0.075 0.000 1.269 331 T CA -0.364 61.666 62.100 -0.116 0.000 1.076 331 T CB 0.376 69.337 68.868 0.154 0.000 1.209 331 T HN 0.411 nan 8.240 nan 0.000 0.474 332 Y N 2.321 122.719 120.300 0.162 0.000 2.571 332 Y HA 0.124 4.674 4.550 0.000 0.000 0.294 332 Y C 1.251 177.210 175.900 0.099 0.000 1.141 332 Y CA 0.530 58.646 58.100 0.026 0.000 1.308 332 Y CB -0.245 37.897 38.460 -0.529 0.000 1.002 332 Y HN 0.695 nan 8.280 nan 0.000 0.551 333 Y N -0.727 119.792 120.300 0.365 0.000 2.502 333 Y HA 0.180 4.730 4.550 0.000 0.000 0.295 333 Y C 2.085 177.935 175.900 -0.083 0.000 1.193 333 Y CA -0.118 58.107 58.100 0.208 0.000 1.295 333 Y CB -0.471 38.162 38.460 0.289 0.000 1.059 333 Y HN 0.140 nan 8.280 nan 0.000 0.514 334 A N 0.417 123.208 122.820 -0.049 0.000 1.858 334 A HA -0.246 4.075 4.320 0.000 0.000 0.216 334 A C 2.322 179.651 177.584 -0.424 0.000 1.190 334 A CA 1.923 53.824 52.037 -0.227 0.000 0.617 334 A CB -0.453 18.417 19.000 -0.216 0.000 0.827 334 A HN 0.407 nan 8.150 nan 0.000 0.443 335 K N -0.651 119.263 120.400 -0.810 0.000 2.032 335 K HA -0.249 4.072 4.320 0.000 0.000 0.209 335 K C 2.072 178.373 176.600 -0.498 0.000 1.048 335 K CA 1.970 57.880 56.287 -0.628 0.000 0.927 335 K CB -0.157 31.909 32.500 -0.724 0.000 0.712 335 K HN 0.428 nan 8.250 nan 0.000 0.441 336 E N 0.024 119.930 120.200 -0.491 0.000 2.106 336 E HA -0.089 4.261 4.350 0.000 0.000 0.192 336 E C 1.623 177.578 176.600 -1.074 0.000 0.984 336 E CA 1.298 57.252 56.400 -0.743 0.000 0.806 336 E CB -0.121 29.253 29.700 -0.544 0.000 0.750 336 E HN 0.419 nan 8.360 nan 0.000 0.458 337 A N 0.659 123.123 122.820 -0.594 0.000 1.902 337 A HA -0.057 4.263 4.320 0.000 0.000 0.217 337 A C 2.402 179.911 177.584 -0.125 0.000 1.181 337 A CA 1.894 53.791 52.037 -0.233 0.000 0.623 337 A CB -0.938 18.064 19.000 0.003 0.000 0.818 337 A HN 0.359 nan 8.150 nan 0.000 0.443 338 A N -0.300 122.395 122.820 -0.207 0.000 1.930 338 A HA -0.144 4.176 4.320 0.000 0.000 0.217 338 A C 2.136 179.580 177.584 -0.232 0.000 1.175 338 A CA 1.881 53.836 52.037 -0.136 0.000 0.627 338 A CB -0.417 18.524 19.000 -0.099 0.000 0.815 338 A HN 0.546 nan 8.150 nan 0.000 0.443 339 K N -1.261 118.780 120.400 -0.597 0.000 2.097 339 K HA -0.172 4.148 4.320 0.000 0.000 0.205 339 K C 1.761 178.206 176.600 -0.258 0.000 1.050 339 K CA 1.407 57.170 56.287 -0.875 0.000 0.938 339 K CB -0.250 31.490 32.500 -1.267 0.000 0.718 339 K HN 0.648 nan 8.250 nan 0.000 0.442 340 W N 0.932 122.168 121.300 -0.107 0.000 2.388 340 W HA -0.073 4.587 4.660 0.000 0.000 0.294 340 W C 2.062 178.649 176.519 0.114 0.000 1.212 340 W CA 0.587 57.964 57.345 0.053 0.000 1.271 340 W CB -0.715 28.817 29.460 0.121 0.000 1.126 340 W HN 0.140 nan 8.180 nan 0.000 0.535 341 M N -0.455 119.312 119.600 0.279 0.000 2.099 341 M HA -0.179 4.302 4.480 0.000 0.000 0.262 341 M C 2.009 178.303 176.300 -0.010 0.000 1.067 341 M CA 1.381 56.732 55.300 0.085 0.000 1.124 341 M CB -0.991 31.657 32.600 0.081 0.000 1.353 341 M HN -0.310 nan 8.290 nan 0.000 0.410 342 V N 0.486 120.423 119.914 0.038 0.000 2.407 342 V HA -0.239 3.881 4.120 0.000 0.000 0.248 342 V C 1.992 178.126 176.094 0.067 0.000 1.055 342 V CA 1.831 64.172 62.300 0.068 0.000 1.049 342 V CB -0.745 31.190 31.823 0.186 0.000 0.662 342 V HN 0.479 nan 8.190 nan 0.000 0.455 343 E N -0.190 120.061 120.200 0.084 0.000 2.153 343 E HA -0.264 4.086 4.350 0.000 0.000 0.194 343 E C 1.894 178.527 176.600 0.055 0.000 0.988 343 E CA 1.527 57.984 56.400 0.096 0.000 0.811 343 E CB -0.095 29.686 29.700 0.136 0.000 0.746 343 E HN 0.729 nan 8.360 nan 0.000 0.466 344 D N 0.165 120.567 120.400 0.003 0.000 2.120 344 D HA -0.135 4.505 4.640 0.000 0.000 0.202 344 D C 1.961 178.185 176.300 -0.126 0.000 0.972 344 D CA 0.684 54.629 54.000 -0.091 0.000 0.837 344 D CB 0.105 40.694 40.800 -0.352 0.000 0.989 344 D HN -0.051 nan 8.370 nan 0.000 0.469 345 M N 0.433 119.946 119.600 -0.144 0.000 2.108 345 M HA -0.083 4.397 4.480 0.000 0.000 0.261 345 M C 1.626 177.902 176.300 -0.040 0.000 1.066 345 M CA 1.677 56.918 55.300 -0.098 0.000 1.107 345 M CB -0.008 32.545 32.600 -0.079 0.000 1.356 345 M HN -0.133 nan 8.290 nan 0.000 0.406 346 K N -0.736 119.658 120.400 -0.010 0.000 2.365 346 K HA 0.128 4.449 4.320 0.000 0.000 0.197 346 K C 1.381 177.987 176.600 0.011 0.000 1.042 346 K CA 0.554 56.846 56.287 0.009 0.000 0.987 346 K CB -0.033 32.486 32.500 0.032 0.000 0.779 346 K HN 0.526 nan 8.250 nan 0.000 0.484 347 G N 0.356 109.160 108.800 0.007 0.000 3.387 347 G HA2 -0.084 3.876 3.960 0.000 0.000 0.195 347 G HA3 -0.084 3.876 3.960 0.000 0.000 0.195 347 G C 1.018 175.920 174.900 0.003 0.000 1.853 347 G CA 0.269 45.377 45.100 0.013 0.000 0.879 347 G HN 0.198 nan 8.290 nan 0.000 0.651 348 T N -1.089 113.469 114.554 0.006 0.000 3.100 348 T HA 0.111 4.462 4.350 0.000 0.000 0.253 348 T C 0.691 175.386 174.700 -0.008 0.000 1.118 348 T CA 0.941 63.045 62.100 0.007 0.000 1.058 348 T CB -0.316 68.565 68.868 0.022 0.000 0.953 348 T HN 0.650 nan 8.240 nan 0.000 0.515 349 Q N 0.119 119.896 119.800 -0.039 0.000 2.437 349 Q HA -0.243 4.097 4.340 0.000 0.000 0.354 349 Q C 1.038 177.013 176.000 -0.041 0.000 1.402 349 Q CA 0.727 56.480 55.803 -0.082 0.000 1.020 349 Q CB -2.427 26.269 28.738 -0.069 0.000 1.220 349 Q HN 0.742 nan 8.270 nan 0.000 0.368 350 K N 1.051 121.457 120.400 0.009 0.000 2.305 350 K HA 0.111 4.431 4.320 0.000 0.000 0.199 350 K C 1.091 177.805 176.600 0.190 0.000 1.047 350 K CA 1.368 57.716 56.287 0.103 0.000 0.976 350 K CB -0.170 32.418 32.500 0.145 0.000 0.765 350 K HN 0.715 nan 8.250 nan 0.000 0.474 351 F N -1.625 118.322 119.950 -0.006 0.000 2.974 351 F HA 0.278 4.805 4.527 0.000 0.000 0.357 351 F C 0.276 176.077 175.800 0.002 0.000 1.114 351 F CA 0.008 58.004 58.000 -0.008 0.000 1.099 351 F CB 0.225 39.213 39.000 -0.020 0.000 1.205 351 F HN -0.048 nan 8.300 nan 0.000 0.535 352 T N -0.620 113.673 114.554 -0.436 0.000 2.942 352 T HA 0.746 5.096 4.350 0.000 0.000 0.289 352 T C -0.783 173.824 174.700 -0.155 0.000 1.044 352 T CA -0.259 61.644 62.100 -0.328 0.000 1.023 352 T CB 2.795 71.372 68.868 -0.486 0.000 1.123 352 T HN 0.558 nan 8.240 nan 0.000 0.512 353 E N -0.055 120.089 120.200 -0.093 0.000 2.437 353 E HA 0.603 4.954 4.350 0.000 0.000 0.280 353 E C -3.034 173.550 176.600 -0.027 0.000 1.044 353 E CA -1.959 54.412 56.400 -0.050 0.000 0.826 353 E CB 0.746 30.431 29.700 -0.024 0.000 1.358 353 E HN 0.502 nan 8.360 nan 0.000 0.459 354 P HA 0.329 nan 4.420 nan 0.000 0.276 354 P C -0.416 176.905 177.300 0.036 0.000 1.252 354 P CA -0.384 62.727 63.100 0.019 0.000 0.802 354 P CB 0.640 32.360 31.700 0.033 0.000 1.035 355 C N 0.222 119.555 119.300 0.055 0.000 3.288 355 C HA 0.907 5.367 4.460 0.000 0.000 0.318 355 C C -1.212 173.852 174.990 0.125 0.000 1.356 355 C CA -0.817 58.227 59.018 0.043 0.000 1.359 355 C CB 0.779 28.507 27.740 -0.019 0.000 1.688 355 C HN 0.812 nan 8.230 nan 0.000 0.467 356 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 356 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 356 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 356 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758