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 2gtt_1_L DATA FIRST_RESID 5 DATA SEQUENCE KIVFKVNNQV VSLKPEIIVD QHEYKYPAIK DLKKPCITLG KAPDLNKAYK DATA SEQUENCE SVLSGMSAAK LDPDDVCSYL AAAMQFFEGT CPEDWTSYGI VIARKGDKIX DATA SEQUENCE XXXXXXXXXX XXEGNWALTG GMELTRDPTV PEHASLVGLL LSLYRLSKIS DATA SEQUENCE GQNTGNYKTN IADRIEQIFE TAPFVKIVEH HXXXTTHKMC ANWSTIPNFR DATA SEQUENCE FLAGTYDMFF SRIEHLYSAI RVGTVVTAYE DCSGLVSFTG FIKQINLTAR DATA SEQUENCE EAILYFFHKN FEEEIRRMFE PGQETAVPHS YFIHFRSLGL SGKSPYSSNA DATA SEQUENCE VGHVFNLIHF VGCYMGQVRS LNATVIAACA PHEMSVLGGY LGEEFFGKGT DATA SEQUENCE FERRFFRDEK ELQEYEAAEL TXXXXXXXXX XXXXXXXXXX XXXETRSPEA DATA SEQUENCE VYTRIMMNGG RLKRSHIRRY VSVSSNHQAR PNSFAEFLNK TYSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.441 176.600 -0.266 0.000 0.988 5 K CA 0.000 56.164 56.287 -0.204 0.000 0.838 5 K CB 0.000 32.337 32.500 -0.272 0.000 1.064 6 I N -1.001 119.432 120.570 -0.229 0.000 4.025 6 I HA 0.417 4.587 4.170 -0.000 0.000 0.336 6 I C -0.623 175.366 176.117 -0.213 0.000 1.390 6 I CA -0.635 60.566 61.300 -0.165 0.000 1.099 6 I CB 0.903 38.868 38.000 -0.057 0.000 1.049 6 I HN 0.162 nan 8.210 nan 0.000 0.394 7 V N 1.268 120.952 119.914 -0.384 0.000 2.760 7 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 7 V C -1.083 174.732 176.094 -0.466 0.000 1.077 7 V CA -0.372 61.767 62.300 -0.269 0.000 0.910 7 V CB 2.441 34.194 31.823 -0.117 0.000 1.008 7 V HN 0.072 nan 8.190 nan 0.000 0.424 8 F N 2.468 122.423 119.950 0.007 0.000 2.522 8 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 8 F C 0.141 175.945 175.800 0.006 0.000 1.077 8 F CA -0.966 57.038 58.000 0.007 0.000 0.944 8 F CB 1.887 40.891 39.000 0.007 0.000 1.175 8 F HN 0.193 nan 8.300 nan 0.000 0.468 9 K N 1.827 122.327 120.400 0.167 0.000 2.347 9 K HA 0.457 4.777 4.320 -0.000 0.000 0.262 9 K C 0.036 176.686 176.600 0.082 0.000 1.052 9 K CA -0.256 56.087 56.287 0.092 0.000 0.946 9 K CB 0.999 33.531 32.500 0.054 0.000 1.220 9 K HN 0.416 nan 8.250 nan 0.000 0.450 10 V N 1.724 121.679 119.914 0.068 0.000 2.337 10 V HA 0.165 4.285 4.120 -0.000 0.000 0.182 10 V C 0.391 176.505 176.094 0.032 0.000 1.020 10 V CA -0.019 62.309 62.300 0.045 0.000 1.223 10 V CB -0.377 31.467 31.823 0.035 0.000 0.750 10 V HN 1.038 nan 8.190 nan 0.000 0.463 11 N N -0.042 118.673 118.700 0.025 0.000 4.601 11 N HA -0.098 4.642 4.740 -0.000 0.000 0.172 11 N C -0.744 174.774 175.510 0.014 0.000 2.171 11 N CA 0.366 53.427 53.050 0.018 0.000 2.696 11 N CB -0.862 37.635 38.487 0.018 0.000 0.405 11 N HN 0.432 nan 8.380 nan 0.000 0.622 12 N N 2.198 120.905 118.700 0.011 0.000 2.445 12 N HA 0.182 4.922 4.740 -0.000 0.000 0.204 12 N C 0.427 175.941 175.510 0.007 0.000 1.098 12 N CA 1.027 54.082 53.050 0.008 0.000 0.859 12 N CB 0.335 38.827 38.487 0.008 0.000 1.249 12 N HN 0.681 nan 8.380 nan 0.000 0.462 13 Q N -1.455 118.350 119.800 0.008 0.000 2.135 13 Q HA 0.174 4.514 4.340 -0.000 0.000 0.175 13 Q C -0.111 175.893 176.000 0.007 0.000 0.703 13 Q CA 0.201 56.008 55.803 0.007 0.000 0.834 13 Q CB 1.348 30.089 28.738 0.005 0.000 1.229 13 Q HN 0.104 nan 8.270 nan 0.000 0.388 14 V N -0.792 119.127 119.914 0.008 0.000 3.211 14 V HA 0.766 4.886 4.120 -0.000 0.000 0.319 14 V C 0.476 176.577 176.094 0.011 0.000 1.096 14 V CA -1.144 61.161 62.300 0.008 0.000 1.029 14 V CB 1.473 33.301 31.823 0.008 0.000 1.137 14 V HN -0.057 nan 8.190 nan 0.000 0.453 15 V N 1.250 121.171 119.914 0.011 0.000 2.607 15 V HA 0.517 4.637 4.120 -0.000 0.000 0.289 15 V C 0.372 176.475 176.094 0.016 0.000 1.053 15 V CA 0.170 62.478 62.300 0.015 0.000 0.996 15 V CB 1.292 33.123 31.823 0.013 0.000 0.995 15 V HN 1.059 nan 8.190 nan 0.000 0.476 16 S N 4.067 119.780 115.700 0.022 0.000 2.600 16 S HA 0.904 5.374 4.470 -0.000 0.000 0.300 16 S C -0.856 173.762 174.600 0.031 0.000 1.087 16 S CA -0.653 57.562 58.200 0.024 0.000 0.965 16 S CB 1.834 65.049 63.200 0.026 0.000 1.089 16 S HN 0.672 nan 8.310 nan 0.000 0.496 17 L N 0.132 121.373 121.223 0.030 0.000 2.434 17 L HA 0.961 5.301 4.340 -0.000 0.000 0.260 17 L C -0.998 175.895 176.870 0.039 0.000 0.983 17 L CA -0.683 54.177 54.840 0.033 0.000 0.820 17 L CB 1.595 43.662 42.059 0.015 0.000 1.361 17 L HN 0.816 nan 8.230 nan 0.000 0.410 18 K N 0.637 121.070 120.400 0.055 0.000 2.703 18 K HA 0.640 4.960 4.320 -0.000 0.000 0.285 18 K C -3.427 173.226 176.600 0.088 0.000 1.014 18 K CA -1.229 55.093 56.287 0.059 0.000 0.858 18 K CB 2.098 34.633 32.500 0.058 0.000 1.467 18 K HN 0.459 nan 8.250 nan 0.000 0.383 19 P HA 0.363 nan 4.420 nan 0.000 0.285 19 P C -1.228 176.139 177.300 0.112 0.000 1.280 19 P CA -0.471 62.686 63.100 0.095 0.000 0.862 19 P CB 0.995 32.724 31.700 0.049 0.000 1.153 20 E N 1.020 121.302 120.200 0.137 0.000 2.751 20 E HA 0.267 4.617 4.350 -0.000 0.000 0.219 20 E C -0.122 176.519 176.600 0.068 0.000 1.060 20 E CA -0.483 55.975 56.400 0.096 0.000 0.893 20 E CB -0.619 29.140 29.700 0.098 0.000 1.300 20 E HN 0.387 nan 8.360 nan 0.000 0.433 21 I N -0.655 119.944 120.570 0.049 0.000 2.919 21 I HA 0.017 4.187 4.170 -0.000 0.000 0.299 21 I C -0.385 175.748 176.117 0.026 0.000 1.221 21 I CA 0.455 61.776 61.300 0.034 0.000 1.424 21 I CB 0.117 38.131 38.000 0.023 0.000 1.358 21 I HN 0.170 nan 8.210 nan 0.000 0.551 22 I N 7.584 128.168 120.570 0.024 0.000 2.447 22 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 22 I C 0.117 176.236 176.117 0.003 0.000 1.023 22 I CA -0.714 60.594 61.300 0.014 0.000 1.083 22 I CB 1.626 39.638 38.000 0.020 0.000 1.245 22 I HN 0.513 nan 8.210 nan 0.000 0.434 23 V N 8.110 128.021 119.914 -0.005 0.000 2.872 23 V HA 0.319 4.439 4.120 -0.000 0.000 0.307 23 V C -0.488 175.589 176.094 -0.029 0.000 1.072 23 V CA 0.725 63.015 62.300 -0.016 0.000 1.148 23 V CB 0.708 32.521 31.823 -0.017 0.000 0.954 23 V HN 0.999 nan 8.190 nan 0.000 0.490 24 D N 3.476 123.847 120.400 -0.047 0.000 2.983 24 D HA 0.397 5.037 4.640 -0.000 0.000 0.269 24 D C -1.532 174.695 176.300 -0.122 0.000 1.121 24 D CA -0.655 53.295 54.000 -0.083 0.000 0.724 24 D CB 1.231 41.980 40.800 -0.084 0.000 1.381 24 D HN 0.626 nan 8.370 nan 0.000 0.442 25 Q N -0.768 118.915 119.800 -0.194 0.000 2.738 25 Q HA 0.530 4.870 4.340 -0.000 0.000 0.301 25 Q C -0.910 174.883 176.000 -0.346 0.000 0.901 25 Q CA -0.674 54.996 55.803 -0.221 0.000 0.756 25 Q CB 1.250 29.924 28.738 -0.108 0.000 1.463 25 Q HN 0.536 nan 8.270 nan 0.000 0.432 26 H N 0.182 119.236 119.070 -0.028 0.000 5.160 26 H HA 0.446 5.002 4.556 -0.000 0.000 0.101 26 H C -0.488 174.727 175.328 -0.188 0.000 1.326 26 H CA 1.064 57.083 56.048 -0.048 0.000 0.614 26 H CB 0.241 30.037 29.762 0.058 0.000 1.662 26 H HN 0.847 nan 8.280 nan 0.000 0.195 27 E N 0.757 120.974 120.200 0.028 0.000 7.510 27 E HA -0.198 4.152 4.350 -0.000 0.000 0.317 27 E C -2.048 174.374 176.600 -0.297 0.000 0.733 27 E CA 0.422 56.764 56.400 -0.098 0.000 1.377 27 E CB -1.621 27.998 29.700 -0.135 0.000 0.921 27 E HN 0.568 nan 8.360 nan 0.000 0.263 28 Y N 2.328 122.628 120.300 -0.000 0.000 2.521 28 Y HA 0.467 5.017 4.550 -0.000 0.000 0.332 28 Y C 0.070 175.910 175.900 -0.101 0.000 1.121 28 Y CA -1.048 56.996 58.100 -0.094 0.000 1.037 28 Y CB 1.534 39.872 38.460 -0.203 0.000 1.330 28 Y HN 0.288 nan 8.280 nan 0.000 0.452 29 K N 2.878 123.300 120.400 0.037 0.000 2.270 29 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 29 K C -1.480 175.055 176.600 -0.108 0.000 0.936 29 K CA -0.857 55.454 56.287 0.040 0.000 0.809 29 K CB 2.140 34.680 32.500 0.068 0.000 1.131 29 K HN 0.519 nan 8.250 nan 0.000 0.427 30 Y N 1.172 121.473 120.300 0.002 0.000 2.326 30 Y HA 0.169 4.719 4.550 -0.000 0.000 0.324 30 Y C -1.128 174.736 175.900 -0.061 0.000 1.291 30 Y CA -1.948 56.119 58.100 -0.055 0.000 1.348 30 Y CB 0.216 38.657 38.460 -0.031 0.000 1.294 30 Y HN 0.452 nan 8.280 nan 0.000 0.525 31 P HA -0.003 nan 4.420 nan 0.000 0.233 31 P C -0.231 177.134 177.300 0.107 0.000 1.167 31 P CA 0.584 63.668 63.100 -0.027 0.000 0.770 31 P CB -0.101 31.480 31.700 -0.198 0.000 0.837 32 A N 0.677 123.578 122.820 0.135 0.000 2.611 32 A HA -0.120 4.200 4.320 -0.000 0.000 0.239 32 A C 0.327 177.967 177.584 0.095 0.000 0.995 32 A CA 0.797 52.905 52.037 0.118 0.000 0.813 32 A CB -0.859 18.199 19.000 0.096 0.000 0.880 32 A HN 0.176 nan 8.150 nan 0.000 0.481 33 I N 3.693 124.324 120.570 0.101 0.000 2.330 33 I HA 0.130 4.300 4.170 -0.000 0.000 0.286 33 I C 1.315 177.446 176.117 0.024 0.000 1.025 33 I CA -0.702 60.615 61.300 0.029 0.000 1.197 33 I CB 1.287 39.280 38.000 -0.011 0.000 1.358 33 I HN 0.827 nan 8.210 nan 0.000 0.467 34 K N 3.449 123.844 120.400 -0.010 0.000 1.980 34 K HA -0.179 4.141 4.320 -0.000 0.000 0.223 34 K C 0.041 176.660 176.600 0.030 0.000 1.052 34 K CA 1.953 58.248 56.287 0.013 0.000 0.974 34 K CB 0.080 32.574 32.500 -0.009 0.000 0.734 34 K HN 0.644 nan 8.250 nan 0.000 0.447 35 D N -1.261 119.064 120.400 -0.125 0.000 2.362 35 D HA 0.392 5.032 4.640 -0.000 0.000 0.228 35 D C -1.610 174.296 176.300 -0.658 0.000 1.326 35 D CA -0.087 53.856 54.000 -0.096 0.000 0.927 35 D CB -0.088 40.873 40.800 0.268 0.000 1.501 35 D HN 0.195 nan 8.370 nan 0.000 0.519 36 L N 1.357 121.333 121.223 -2.079 0.000 4.283 36 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 36 L C -0.041 175.993 176.870 -1.394 0.000 1.034 36 L CA -0.825 52.862 54.840 -1.921 0.000 0.996 36 L CB 1.017 42.673 42.059 -0.670 0.000 1.535 36 L HN 0.078 nan 8.230 nan 0.000 0.384 37 K N 0.977 120.916 120.400 -0.769 0.000 2.170 37 K HA 0.122 4.442 4.320 -0.000 0.000 0.241 37 K C 0.052 176.519 176.600 -0.222 0.000 1.071 37 K CA -0.288 55.888 56.287 -0.185 0.000 0.822 37 K CB 0.301 32.876 32.500 0.125 0.000 1.097 37 K HN 0.229 nan 8.250 nan 0.000 0.522 38 K N 2.825 123.138 120.400 -0.145 0.000 2.231 38 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 38 K C -2.425 174.248 176.600 0.121 0.000 1.105 38 K CA -2.019 54.235 56.287 -0.055 0.000 0.931 38 K CB 0.479 32.915 32.500 -0.107 0.000 1.296 38 K HN 0.321 nan 8.250 nan 0.000 0.446 39 P HA 0.269 nan 4.420 nan 0.000 0.279 39 P C -0.573 176.593 177.300 -0.223 0.000 1.252 39 P CA -0.675 62.391 63.100 -0.056 0.000 0.811 39 P CB 1.306 32.964 31.700 -0.070 0.000 1.035 40 C N 2.541 121.670 119.300 -0.285 0.000 3.113 40 C HA 0.561 5.021 4.460 -0.000 0.000 0.376 40 C C -1.188 173.666 174.990 -0.227 0.000 1.077 40 C CA -0.531 58.221 59.018 -0.444 0.000 1.253 40 C CB 0.007 27.185 27.740 -0.936 0.000 1.637 40 C HN 0.474 nan 8.230 nan 0.000 0.535 41 I N 5.418 125.886 120.570 -0.169 0.000 2.460 41 I HA 0.309 4.479 4.170 -0.000 0.000 0.277 41 I C 0.972 177.049 176.117 -0.067 0.000 1.057 41 I CA 0.163 61.408 61.300 -0.091 0.000 1.179 41 I CB 1.428 39.388 38.000 -0.067 0.000 1.329 41 I HN 0.747 nan 8.210 nan 0.000 0.478 42 T N 5.189 119.718 114.554 -0.042 0.000 3.023 42 T HA 0.222 4.572 4.350 -0.000 0.000 0.253 42 T C 0.746 175.451 174.700 0.007 0.000 1.038 42 T CA -0.213 61.881 62.100 -0.010 0.000 0.962 42 T CB 0.045 68.926 68.868 0.022 0.000 1.018 42 T HN 0.312 nan 8.240 nan 0.000 0.521 43 L N 1.505 122.732 121.223 0.007 0.000 3.590 43 L HA 0.105 4.445 4.340 -0.000 0.000 0.446 43 L C 1.250 178.140 176.870 0.033 0.000 1.201 43 L CA 2.097 56.950 54.840 0.022 0.000 0.725 43 L CB 0.238 42.303 42.059 0.009 0.000 0.957 43 L HN 0.438 nan 8.230 nan 0.000 0.798 44 G N 2.100 110.937 108.800 0.061 0.000 3.987 44 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.220 44 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.220 44 G C 0.209 175.192 174.900 0.139 0.000 0.871 44 G CA -0.015 45.137 45.100 0.086 0.000 0.881 44 G HN 0.727 nan 8.290 nan 0.000 0.674 45 K N -1.056 119.419 120.400 0.125 0.000 0.975 45 K HA 0.062 4.382 4.320 -0.000 0.000 0.771 45 K C -0.199 176.493 176.600 0.153 0.000 2.087 45 K CA 1.076 57.429 56.287 0.110 0.000 1.461 45 K CB -0.795 31.744 32.500 0.066 0.000 2.591 45 K HN 1.856 nan 8.250 nan 0.000 0.353 46 A N 0.599 123.439 122.820 0.034 0.000 2.582 46 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 46 A C -2.647 174.822 177.584 -0.192 0.000 1.059 46 A CA -0.950 51.000 52.037 -0.145 0.000 0.705 46 A CB 1.368 20.244 19.000 -0.205 0.000 1.279 46 A HN 0.394 nan 8.150 nan 0.000 0.404 47 P HA 0.356 nan 4.420 nan 0.000 0.311 47 P C 0.406 177.613 177.300 -0.156 0.000 1.395 47 P CA 0.518 63.509 63.100 -0.181 0.000 0.860 47 P CB 0.606 32.207 31.700 -0.165 0.000 2.148 48 D N -0.759 119.565 120.400 -0.127 0.000 2.648 48 D HA 0.048 4.688 4.640 -0.000 0.000 0.261 48 D C 1.331 177.606 176.300 -0.042 0.000 1.261 48 D CA 0.269 54.244 54.000 -0.041 0.000 1.011 48 D CB -0.177 40.610 40.800 -0.022 0.000 1.092 48 D HN -0.053 nan 8.370 nan 0.000 0.417 49 L N 2.270 123.457 121.223 -0.060 0.000 2.994 49 L HA 0.100 4.440 4.340 -0.000 0.000 0.256 49 L C 1.333 178.158 176.870 -0.074 0.000 1.315 49 L CA -0.022 54.797 54.840 -0.035 0.000 1.143 49 L CB -0.644 41.407 42.059 -0.013 0.000 1.530 49 L HN 0.131 nan 8.230 nan 0.000 0.422 50 N N -0.600 117.990 118.700 -0.184 0.000 2.376 50 N HA -0.135 4.605 4.740 -0.000 0.000 0.177 50 N C 1.808 177.344 175.510 0.042 0.000 1.024 50 N CA -0.006 52.914 53.050 -0.217 0.000 0.893 50 N CB 0.080 38.175 38.487 -0.654 0.000 0.980 50 N HN 0.264 nan 8.380 nan 0.000 0.439 51 K N 2.268 122.644 120.400 -0.040 0.000 2.089 51 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 51 K C 1.880 178.490 176.600 0.016 0.000 1.048 51 K CA 1.507 57.771 56.287 -0.038 0.000 0.926 51 K CB -0.324 32.178 32.500 0.004 0.000 0.714 51 K HN 0.148 nan 8.250 nan 0.000 0.448 52 A N 0.603 123.451 122.820 0.046 0.000 1.828 52 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 52 A C 2.179 179.820 177.584 0.095 0.000 1.203 52 A CA 1.777 53.849 52.037 0.057 0.000 0.614 52 A CB -1.304 17.733 19.000 0.063 0.000 0.844 52 A HN 0.522 nan 8.150 nan 0.000 0.445 53 Y N 1.958 122.303 120.300 0.075 0.000 2.002 53 Y HA -0.410 4.140 4.550 -0.000 0.000 0.268 53 Y C 2.430 178.382 175.900 0.087 0.000 1.177 53 Y CA 3.211 61.387 58.100 0.126 0.000 1.111 53 Y CB -0.489 38.139 38.460 0.280 0.000 0.952 53 Y HN 0.452 nan 8.280 nan 0.000 0.491 54 K N -0.475 119.888 120.400 -0.061 0.000 2.147 54 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 54 K C 2.175 178.637 176.600 -0.230 0.000 1.049 54 K CA 1.655 57.786 56.287 -0.259 0.000 0.936 54 K CB -0.684 31.846 32.500 0.051 0.000 0.722 54 K HN 0.261 nan 8.250 nan 0.000 0.446 55 S N 0.860 116.480 115.700 -0.133 0.000 2.711 55 S HA 0.019 4.489 4.470 -0.000 0.000 0.237 55 S C 0.614 175.135 174.600 -0.132 0.000 0.971 55 S CA 0.169 58.297 58.200 -0.119 0.000 0.964 55 S CB -0.303 62.854 63.200 -0.072 0.000 0.775 55 S HN 0.258 nan 8.310 nan 0.000 0.540 56 V N 2.282 122.078 119.914 -0.196 0.000 3.063 56 V HA 0.226 4.346 4.120 -0.000 0.000 0.379 56 V C 1.460 177.438 176.094 -0.192 0.000 1.310 56 V CA -0.005 62.183 62.300 -0.186 0.000 1.333 56 V CB -0.273 31.426 31.823 -0.207 0.000 1.331 56 V HN 0.477 nan 8.190 nan 0.000 0.527 57 L N -0.076 121.047 121.223 -0.168 0.000 2.081 57 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 57 L C 2.622 179.439 176.870 -0.089 0.000 1.080 57 L CA 1.574 56.336 54.840 -0.130 0.000 0.754 57 L CB -0.180 41.809 42.059 -0.117 0.000 0.893 57 L HN 0.484 nan 8.230 nan 0.000 0.433 58 S N -0.484 115.164 115.700 -0.087 0.000 2.372 58 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 58 S C 1.166 175.731 174.600 -0.059 0.000 1.044 58 S CA 1.285 59.445 58.200 -0.067 0.000 1.050 58 S CB -0.502 62.658 63.200 -0.067 0.000 0.901 58 S HN 0.578 nan 8.310 nan 0.000 0.447 59 G N 2.721 111.480 108.800 -0.069 0.000 2.663 59 G HA2 0.412 4.372 3.960 -0.000 0.000 0.320 59 G HA3 0.412 4.372 3.960 -0.000 0.000 0.320 59 G C 0.428 175.296 174.900 -0.054 0.000 0.937 59 G CA -0.713 44.353 45.100 -0.055 0.000 1.332 59 G HN 0.349 nan 8.290 nan 0.000 0.461 60 M N 1.777 121.356 119.600 -0.035 0.000 3.668 60 M HA 0.027 4.507 4.480 -0.000 0.000 0.148 60 M C -0.283 176.023 176.300 0.009 0.000 1.934 60 M CA 0.248 55.539 55.300 -0.015 0.000 1.876 60 M CB -2.243 30.352 32.600 -0.008 0.000 1.406 60 M HN 0.433 nan 8.290 nan 0.000 0.505 61 S N -0.041 115.661 115.700 0.004 0.000 2.550 61 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 61 S C -0.847 173.773 174.600 0.033 0.000 1.110 61 S CA -0.450 57.774 58.200 0.041 0.000 1.013 61 S CB 0.777 63.988 63.200 0.018 0.000 1.152 61 S HN 1.016 nan 8.310 nan 0.000 0.450 62 A N 2.101 125.027 122.820 0.176 0.000 2.485 62 A HA 1.065 5.385 4.320 -0.000 0.000 0.292 62 A C 0.436 178.231 177.584 0.352 0.000 1.147 62 A CA -0.443 51.722 52.037 0.214 0.000 0.750 62 A CB 1.118 20.200 19.000 0.135 0.000 1.331 62 A HN 1.673 nan 8.150 nan 0.000 0.419 63 A N 0.267 123.309 122.820 0.370 0.000 2.940 63 A HA 0.644 4.964 4.320 -0.000 0.000 0.210 63 A C 0.856 178.533 177.584 0.156 0.000 2.267 63 A CA 0.861 53.000 52.037 0.169 0.000 1.544 63 A CB 0.101 19.134 19.000 0.055 0.000 1.180 63 A HN 1.198 nan 8.150 nan 0.000 0.403 64 K N -1.052 119.394 120.400 0.077 0.000 2.722 64 K HA 0.341 4.661 4.320 -0.000 0.000 0.174 64 K C -0.651 175.947 176.600 -0.003 0.000 1.173 64 K CA -0.086 56.244 56.287 0.071 0.000 1.143 64 K CB -0.042 32.460 32.500 0.004 0.000 0.850 64 K HN 0.168 nan 8.250 nan 0.000 0.477 65 L N 1.542 122.737 121.223 -0.047 0.000 2.477 65 L HA 0.130 4.470 4.340 -0.000 0.000 0.220 65 L C 0.993 177.938 176.870 0.124 0.000 1.106 65 L CA 1.195 55.902 54.840 -0.222 0.000 0.851 65 L CB -0.085 41.514 42.059 -0.766 0.000 0.994 65 L HN 0.205 nan 8.230 nan 0.000 0.462 66 D N 0.232 120.752 120.400 0.200 0.000 2.078 66 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 66 D C -0.621 175.818 176.300 0.232 0.000 0.990 66 D CA 1.222 55.353 54.000 0.219 0.000 0.827 66 D CB -1.859 39.016 40.800 0.125 0.000 0.975 66 D HN 0.128 nan 8.370 nan 0.000 0.451 67 P HA -0.167 nan 4.420 nan 0.000 0.220 67 P C 0.724 178.145 177.300 0.202 0.000 1.142 67 P CA 1.411 64.652 63.100 0.236 0.000 0.801 67 P CB 0.052 31.870 31.700 0.197 0.000 0.764 68 D N -1.754 118.772 120.400 0.211 0.000 2.324 68 D HA -0.080 4.560 4.640 -0.000 0.000 0.212 68 D C 1.564 178.037 176.300 0.287 0.000 0.984 68 D CA 0.689 54.839 54.000 0.251 0.000 0.885 68 D CB -0.225 40.754 40.800 0.298 0.000 0.996 68 D HN 0.058 nan 8.370 nan 0.000 0.505 69 D N -0.439 120.157 120.400 0.327 0.000 2.107 69 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 69 D C 2.071 178.484 176.300 0.188 0.000 0.978 69 D CA 1.275 55.407 54.000 0.219 0.000 0.852 69 D CB -0.134 40.793 40.800 0.212 0.000 1.008 69 D HN -0.082 nan 8.370 nan 0.000 0.458 70 V N 0.293 120.325 119.914 0.197 0.000 2.428 70 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 70 V C 2.702 179.010 176.094 0.358 0.000 1.080 70 V CA 1.773 64.209 62.300 0.226 0.000 1.083 70 V CB -0.677 31.279 31.823 0.222 0.000 0.665 70 V HN 0.619 nan 8.190 nan 0.000 0.461 71 C N 0.435 119.900 119.300 0.275 0.000 2.486 71 C HA -0.063 4.397 4.460 -0.000 0.000 0.279 71 C C 3.337 178.421 174.990 0.155 0.000 1.302 71 C CA 0.985 60.132 59.018 0.216 0.000 1.720 71 C CB -0.931 26.912 27.740 0.172 0.000 2.030 71 C HN 0.765 nan 8.230 nan 0.000 0.490 72 S N -0.166 115.625 115.700 0.152 0.000 2.383 72 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 72 S C 1.807 176.485 174.600 0.130 0.000 1.030 72 S CA 1.747 60.012 58.200 0.108 0.000 1.002 72 S CB -1.264 61.988 63.200 0.086 0.000 0.829 72 S HN 0.810 nan 8.310 nan 0.000 0.467 73 Y N 3.010 123.352 120.300 0.070 0.000 2.315 73 Y HA -0.029 4.521 4.550 -0.000 0.000 0.288 73 Y C 1.799 177.737 175.900 0.064 0.000 1.154 73 Y CA 0.914 59.071 58.100 0.095 0.000 1.229 73 Y CB -0.634 37.890 38.460 0.106 0.000 0.980 73 Y HN 0.220 nan 8.280 nan 0.000 0.540 74 L N 0.029 121.169 121.223 -0.138 0.000 2.151 74 L HA -0.364 3.976 4.340 -0.000 0.000 0.215 74 L C 2.721 179.351 176.870 -0.401 0.000 1.084 74 L CA 1.366 55.951 54.840 -0.425 0.000 0.764 74 L CB -1.089 40.785 42.059 -0.308 0.000 0.891 74 L HN 0.447 nan 8.230 nan 0.000 0.435 75 A N -0.040 122.649 122.820 -0.218 0.000 1.855 75 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 75 A C 2.285 179.777 177.584 -0.153 0.000 1.195 75 A CA 1.062 53.012 52.037 -0.145 0.000 0.610 75 A CB -0.601 18.370 19.000 -0.048 0.000 0.837 75 A HN 0.341 nan 8.150 nan 0.000 0.444 76 A N -0.972 121.783 122.820 -0.107 0.000 2.247 76 A HA 0.511 4.831 4.320 -0.000 0.000 0.205 76 A C 0.668 178.215 177.584 -0.062 0.000 1.261 76 A CA 1.018 53.069 52.037 0.024 0.000 0.853 76 A CB -1.253 17.945 19.000 0.329 0.000 0.793 76 A HN 1.590 nan 8.150 nan 0.000 0.487 77 A N -0.025 122.611 122.820 -0.306 0.000 2.534 77 A HA 0.588 4.908 4.320 -0.000 0.000 0.300 77 A C -0.634 176.867 177.584 -0.137 0.000 1.054 77 A CA -0.235 51.721 52.037 -0.134 0.000 0.858 77 A CB 0.276 19.324 19.000 0.080 0.000 1.333 77 A HN 0.893 nan 8.150 nan 0.000 0.391 78 M N 0.750 120.391 119.600 0.070 0.000 2.704 78 M HA 0.981 5.461 4.480 -0.000 0.000 0.284 78 M C -0.804 175.640 176.300 0.239 0.000 1.275 78 M CA -0.844 54.566 55.300 0.183 0.000 0.811 78 M CB 1.964 34.636 32.600 0.120 0.000 1.741 78 M HN 0.644 nan 8.290 nan 0.000 0.458 79 Q N 0.286 120.251 119.800 0.275 0.000 2.590 79 Q HA 0.605 4.945 4.340 -0.000 0.000 0.295 79 Q C -2.199 173.968 176.000 0.279 0.000 0.973 79 Q CA -0.551 55.312 55.803 0.100 0.000 0.768 79 Q CB 1.993 30.774 28.738 0.072 0.000 1.479 79 Q HN 0.742 nan 8.270 nan 0.000 0.419 80 F N 2.256 122.254 119.950 0.081 0.000 2.438 80 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 80 F C 0.548 176.398 175.800 0.084 0.000 1.099 80 F CA -0.876 57.172 58.000 0.080 0.000 1.185 80 F CB 0.506 39.535 39.000 0.048 0.000 1.115 80 F HN 0.474 nan 8.300 nan 0.000 0.526 81 F N 3.338 123.380 119.950 0.153 0.000 2.390 81 F HA 0.182 4.709 4.527 -0.000 0.000 0.307 81 F C 0.936 176.754 175.800 0.029 0.000 1.227 81 F CA -0.354 57.669 58.000 0.038 0.000 1.179 81 F CB 0.620 39.637 39.000 0.029 0.000 1.280 81 F HN 0.424 nan 8.300 nan 0.000 0.548 82 E N 1.492 120.833 120.200 -1.433 0.000 3.349 82 E HA 0.238 4.588 4.350 -0.000 0.000 0.412 82 E C 1.599 177.829 176.600 -0.617 0.000 0.363 82 E CA 0.458 56.353 56.400 -0.842 0.000 2.411 82 E CB -1.055 28.233 29.700 -0.685 0.000 2.217 82 E HN 0.749 nan 8.360 nan 0.000 0.453 83 G N -0.398 108.133 108.800 -0.448 0.000 2.505 83 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 83 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 83 G C 0.228 175.156 174.900 0.046 0.000 1.237 83 G CA 1.559 46.573 45.100 -0.144 0.000 0.802 83 G HN 0.401 nan 8.290 nan 0.000 0.549 84 T N -2.262 112.374 114.554 0.136 0.000 3.792 84 T HA 0.174 4.524 4.350 -0.000 0.000 0.438 84 T C -1.816 173.134 174.700 0.417 0.000 1.442 84 T CA -0.629 61.754 62.100 0.472 0.000 1.117 84 T CB 0.081 69.084 68.868 0.226 0.000 1.411 84 T HN 0.267 nan 8.240 nan 0.000 0.453 85 C N 8.879 128.498 119.300 0.532 0.000 2.206 85 C HA 0.808 5.268 4.460 -0.000 0.000 0.324 85 C C -2.538 172.502 174.990 0.083 0.000 1.120 85 C CA -1.045 58.136 59.018 0.271 0.000 1.546 85 C CB -0.144 27.771 27.740 0.292 0.000 2.023 85 C HN 0.692 nan 8.230 nan 0.000 0.448 86 P HA 0.686 nan 4.420 nan 0.000 0.302 86 P C -1.008 176.305 177.300 0.022 0.000 1.364 86 P CA -0.248 62.865 63.100 0.022 0.000 1.045 86 P CB 2.308 34.021 31.700 0.022 0.000 1.368 87 E N -0.235 119.998 120.200 0.055 0.000 2.359 87 E HA 0.194 4.544 4.350 -0.000 0.000 0.223 87 E C 0.122 176.855 176.600 0.221 0.000 0.877 87 E CA -0.496 55.954 56.400 0.083 0.000 0.887 87 E CB 0.075 29.706 29.700 -0.116 0.000 1.890 87 E HN 0.194 nan 8.360 nan 0.000 0.419 88 D N -0.468 120.120 120.400 0.313 0.000 2.369 88 D HA -0.169 4.471 4.640 -0.000 0.000 0.213 88 D C 0.242 176.795 176.300 0.423 0.000 0.982 88 D CA 1.277 55.471 54.000 0.323 0.000 0.931 88 D CB 0.126 41.127 40.800 0.336 0.000 0.889 88 D HN 0.216 nan 8.370 nan 0.000 0.487 89 W N -1.050 120.364 121.300 0.190 0.000 4.482 89 W HA 0.346 5.006 4.660 -0.000 0.000 0.486 89 W C -0.616 175.951 176.519 0.080 0.000 3.470 89 W CA 0.154 57.582 57.345 0.137 0.000 1.139 89 W CB 0.332 29.894 29.460 0.170 0.000 2.117 89 W HN -0.315 nan 8.180 nan 0.000 0.349 90 T N 0.583 115.251 114.554 0.190 0.000 3.841 90 T HA 0.396 4.746 4.350 -0.000 0.000 0.428 90 T C -0.458 174.208 174.700 -0.056 0.000 1.447 90 T CA -0.209 61.873 62.100 -0.031 0.000 1.135 90 T CB 0.283 69.023 68.868 -0.213 0.000 1.389 90 T HN 0.029 nan 8.240 nan 0.000 0.461 91 S N 2.583 118.242 115.700 -0.067 0.000 3.651 91 S HA 0.722 5.192 4.470 -0.000 0.000 0.201 91 S C -0.614 173.786 174.600 -0.333 0.000 1.028 91 S CA -0.291 57.852 58.200 -0.094 0.000 1.564 91 S CB 0.014 63.210 63.200 -0.008 0.000 0.787 91 S HN 0.680 nan 8.310 nan 0.000 0.627 92 Y N -0.845 119.247 120.300 -0.346 0.000 2.730 92 Y HA 0.598 5.148 4.550 -0.000 0.000 0.325 92 Y C 1.352 177.004 175.900 -0.414 0.000 1.132 92 Y CA -0.458 57.397 58.100 -0.409 0.000 1.206 92 Y CB 0.937 39.137 38.460 -0.433 0.000 1.390 92 Y HN 0.618 nan 8.280 nan 0.000 0.555 93 G N -0.229 108.579 108.800 0.012 0.000 2.848 93 G HA2 0.346 4.306 3.960 -0.000 0.000 0.213 93 G HA3 0.346 4.306 3.960 -0.000 0.000 0.213 93 G C -0.351 174.766 174.900 0.362 0.000 1.101 93 G CA 0.177 45.399 45.100 0.202 0.000 0.778 93 G HN 0.495 nan 8.290 nan 0.000 0.536 94 I N -3.733 116.984 120.570 0.245 0.000 2.718 94 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 94 I C -0.867 175.304 176.117 0.091 0.000 1.645 94 I CA -1.293 60.173 61.300 0.277 0.000 1.030 94 I CB 1.359 39.450 38.000 0.151 0.000 1.470 94 I HN 0.024 nan 8.210 nan 0.000 0.455 95 V N 4.123 124.128 119.914 0.152 0.000 3.677 95 V HA -0.188 3.932 4.120 -0.000 0.000 0.479 95 V C -0.551 175.529 176.094 -0.022 0.000 0.682 95 V CA 1.286 63.640 62.300 0.089 0.000 1.977 95 V CB -2.138 29.669 31.823 -0.027 0.000 2.402 95 V HN 1.237 nan 8.190 nan 0.000 0.501 96 I N 0.677 121.281 120.570 0.058 0.000 3.099 96 I HA 1.075 5.245 4.170 -0.000 0.000 0.308 96 I C -0.163 176.047 176.117 0.156 0.000 1.405 96 I CA -0.357 60.931 61.300 -0.020 0.000 0.953 96 I CB 1.502 39.387 38.000 -0.191 0.000 1.324 96 I HN 0.876 nan 8.210 nan 0.000 0.495 97 A N 1.213 124.074 122.820 0.068 0.000 2.352 97 A HA 0.855 5.175 4.320 -0.000 0.000 0.299 97 A C -0.095 177.449 177.584 -0.067 0.000 1.160 97 A CA -0.882 51.154 52.037 -0.002 0.000 0.933 97 A CB 0.437 19.323 19.000 -0.190 0.000 1.387 97 A HN 0.703 nan 8.150 nan 0.000 0.487 98 R N 0.695 120.814 120.500 -0.636 0.000 4.432 98 R HA 0.099 4.439 4.340 -0.000 0.000 0.165 98 R C -0.706 175.442 176.300 -0.253 0.000 1.929 98 R CA 0.444 56.206 56.100 -0.563 0.000 1.469 98 R CB -0.475 29.187 30.300 -1.063 0.000 1.368 98 R HN 0.205 nan 8.270 nan 0.000 0.811 99 K N 0.433 120.787 120.400 -0.076 0.000 2.961 99 K HA 0.222 4.542 4.320 -0.000 0.000 0.187 99 K C 0.554 177.211 176.600 0.095 0.000 1.110 99 K CA -0.177 56.104 56.287 -0.010 0.000 0.968 99 K CB 1.306 33.789 32.500 -0.028 0.000 1.287 99 K HN 0.412 nan 8.250 nan 0.000 0.578 100 G N 0.461 109.326 108.800 0.107 0.000 3.337 100 G HA2 0.062 4.022 3.960 -0.000 0.000 0.246 100 G HA3 0.062 4.022 3.960 -0.000 0.000 0.246 100 G C -0.196 174.830 174.900 0.210 0.000 1.131 100 G CA -0.101 45.117 45.100 0.197 0.000 0.773 100 G HN 0.237 nan 8.290 nan 0.000 0.544 101 D N -0.964 119.523 120.400 0.145 0.000 2.732 101 D HA 0.534 5.174 4.640 -0.000 0.000 0.292 101 D C -0.723 175.660 176.300 0.139 0.000 1.135 101 D CA -0.576 53.518 54.000 0.157 0.000 1.071 101 D CB 1.249 42.177 40.800 0.212 0.000 1.457 101 D HN -0.095 nan 8.370 nan 0.000 0.547 102 K N 0.225 120.704 120.400 0.131 0.000 2.507 102 K HA 0.614 4.934 4.320 -0.000 0.000 0.251 102 K C -1.379 175.249 176.600 0.047 0.000 0.943 102 K CA -0.489 55.847 56.287 0.082 0.000 0.794 102 K CB 1.360 33.899 32.500 0.065 0.000 1.188 102 K HN 0.282 nan 8.250 nan 0.000 0.428 118 G N 1.519 110.356 108.800 0.061 0.000 2.695 118 G HA2 0.376 4.336 3.960 -0.000 0.000 0.213 118 G HA3 0.376 4.336 3.960 -0.000 0.000 0.213 118 G C 0.313 174.926 174.900 -0.478 0.000 1.406 118 G CA 0.323 45.320 45.100 -0.171 0.000 1.049 118 G HN 0.394 nan 8.290 nan 0.000 0.573 119 N N -2.752 115.314 118.700 -1.056 0.000 2.406 119 N HA -0.010 4.730 4.740 -0.000 0.000 0.271 119 N C -0.503 174.688 175.510 -0.532 0.000 0.917 119 N CA -0.276 52.381 53.050 -0.655 0.000 0.905 119 N CB -0.060 38.044 38.487 -0.638 0.000 1.767 119 N HN 0.542 nan 8.380 nan 0.000 0.863 120 W N 1.988 123.003 121.300 -0.475 0.000 6.385 120 W HA -0.116 4.544 4.660 -0.000 0.000 0.428 120 W C 0.327 176.763 176.519 -0.138 0.000 1.794 120 W CA 0.015 57.060 57.345 -0.500 0.000 1.016 120 W CB -1.914 27.418 29.460 -0.215 0.000 2.916 120 W HN 0.213 nan 8.180 nan 0.000 1.305 121 A N 1.485 124.383 122.820 0.129 0.000 2.257 121 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 121 A C -0.427 177.454 177.584 0.495 0.000 1.201 121 A CA -0.619 51.605 52.037 0.312 0.000 0.863 121 A CB 0.640 19.800 19.000 0.267 0.000 1.256 121 A HN 0.578 nan 8.150 nan 0.000 0.506 122 L N -0.408 120.969 121.223 0.257 0.000 2.617 122 L HA 0.250 4.590 4.340 -0.000 0.000 0.259 122 L C 1.130 178.045 176.870 0.075 0.000 0.995 122 L CA 0.312 55.244 54.840 0.154 0.000 0.899 122 L CB 1.284 43.417 42.059 0.124 0.000 1.181 122 L HN 0.911 nan 8.230 nan 0.000 0.437 123 T N -1.102 113.470 114.554 0.030 0.000 2.977 123 T HA 0.351 4.701 4.350 -0.000 0.000 0.271 123 T C 0.870 175.572 174.700 0.003 0.000 1.105 123 T CA 0.788 62.895 62.100 0.011 0.000 1.116 123 T CB -0.222 68.636 68.868 -0.017 0.000 0.878 123 T HN 1.283 nan 8.240 nan 0.000 0.509 124 G N -1.168 107.632 108.800 -0.001 0.000 2.629 124 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 124 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 124 G C 0.352 175.240 174.900 -0.020 0.000 1.232 124 G CA -0.171 44.927 45.100 -0.003 0.000 0.803 124 G HN 1.658 nan 8.290 nan 0.000 0.638 125 G N -0.797 107.992 108.800 -0.019 0.000 2.151 125 G HA2 0.149 4.109 3.960 -0.000 0.000 0.140 125 G HA3 0.149 4.109 3.960 -0.000 0.000 0.140 125 G C 0.326 175.208 174.900 -0.029 0.000 1.020 125 G CA 0.839 45.922 45.100 -0.028 0.000 0.688 125 G HN 1.581 nan 8.290 nan 0.000 0.500 126 M N 0.349 119.938 119.600 -0.018 0.000 2.367 126 M HA 0.633 5.113 4.480 -0.000 0.000 0.339 126 M C 0.687 176.983 176.300 -0.008 0.000 1.177 126 M CA -0.284 55.007 55.300 -0.014 0.000 1.068 126 M CB 1.153 33.751 32.600 -0.004 0.000 1.602 126 M HN 0.120 nan 8.290 nan 0.000 0.457 127 E N 2.335 122.530 120.200 -0.007 0.000 2.639 127 E HA 0.138 4.488 4.350 -0.000 0.000 0.225 127 E C -0.777 175.824 176.600 0.001 0.000 0.921 127 E CA -0.176 56.222 56.400 -0.003 0.000 1.184 127 E CB 0.860 30.557 29.700 -0.006 0.000 1.160 127 E HN 0.459 nan 8.360 nan 0.000 0.547 128 L N 2.703 123.927 121.223 0.001 0.000 2.565 128 L HA 0.030 4.370 4.340 -0.000 0.000 0.275 128 L C 1.334 178.208 176.870 0.006 0.000 1.137 128 L CA 0.807 55.650 54.840 0.005 0.000 0.915 128 L CB 0.633 42.697 42.059 0.007 0.000 1.232 128 L HN 0.025 nan 8.230 nan 0.000 0.473 129 T N 1.402 115.959 114.554 0.006 0.000 3.100 129 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 129 T C 0.944 175.647 174.700 0.005 0.000 1.118 129 T CA 0.270 62.373 62.100 0.006 0.000 1.058 129 T CB -0.014 68.857 68.868 0.005 0.000 0.953 129 T HN 0.663 nan 8.240 nan 0.000 0.515 130 R N 0.476 120.979 120.500 0.004 0.000 3.310 130 R HA 0.787 5.127 4.340 -0.000 0.000 0.214 130 R C -1.297 175.004 176.300 0.002 0.000 1.680 130 R CA -0.862 55.239 56.100 0.002 0.000 0.927 130 R CB -0.051 30.250 30.300 0.000 0.000 2.186 130 R HN -0.027 nan 8.270 nan 0.000 0.538 131 D N 0.837 121.235 120.400 -0.003 0.000 2.299 131 D HA 0.458 5.098 4.640 -0.000 0.000 0.243 131 D C -2.473 173.821 176.300 -0.011 0.000 0.982 131 D CA -1.597 52.399 54.000 -0.006 0.000 0.924 131 D CB 1.539 42.328 40.800 -0.019 0.000 1.238 131 D HN 0.258 nan 8.370 nan 0.000 0.484 132 P HA 0.190 nan 4.420 nan 0.000 0.286 132 P C -0.374 176.870 177.300 -0.092 0.000 1.261 132 P CA -0.506 62.585 63.100 -0.015 0.000 0.821 132 P CB 0.987 32.732 31.700 0.075 0.000 1.013 133 T N 0.975 115.495 114.554 -0.057 0.000 2.910 133 T HA 0.122 4.472 4.350 -0.000 0.000 0.293 133 T C 1.638 176.278 174.700 -0.099 0.000 1.015 133 T CA -0.482 61.579 62.100 -0.066 0.000 1.094 133 T CB 0.174 69.035 68.868 -0.012 0.000 0.968 133 T HN 0.095 nan 8.240 nan 0.000 0.521 134 V N 6.513 126.364 119.914 -0.106 0.000 2.250 134 V HA -0.166 3.954 4.120 -0.000 0.000 0.253 134 V C -0.604 175.448 176.094 -0.070 0.000 1.065 134 V CA 2.048 64.301 62.300 -0.079 0.000 1.039 134 V CB -1.700 30.145 31.823 0.035 0.000 0.647 134 V HN 0.787 nan 8.190 nan 0.000 0.446 135 P HA -0.186 nan 4.420 nan 0.000 0.218 135 P C 1.485 178.786 177.300 0.002 0.000 1.146 135 P CA 1.617 64.722 63.100 0.007 0.000 0.820 135 P CB 0.019 31.793 31.700 0.125 0.000 0.778 136 E N -2.171 118.037 120.200 0.013 0.000 2.011 136 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 136 E C 1.945 178.552 176.600 0.012 0.000 0.980 136 E CA 0.664 57.083 56.400 0.030 0.000 0.814 136 E CB -0.689 29.034 29.700 0.039 0.000 0.775 136 E HN 0.231 nan 8.360 nan 0.000 0.454 137 H N 0.700 119.690 119.070 -0.134 0.000 2.280 137 H HA -0.297 4.259 4.556 -0.000 0.000 0.284 137 H C 1.983 177.081 175.328 -0.383 0.000 1.108 137 H CA 2.114 58.040 56.048 -0.204 0.000 1.163 137 H CB -0.901 28.785 29.762 -0.127 0.000 1.358 137 H HN 0.294 nan 8.280 nan 0.000 0.505 138 A N -0.719 121.898 122.820 -0.339 0.000 1.892 138 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 138 A C 2.673 180.130 177.584 -0.212 0.000 1.188 138 A CA 2.380 54.089 52.037 -0.546 0.000 0.631 138 A CB -1.184 17.320 19.000 -0.828 0.000 0.822 138 A HN 0.470 nan 8.150 nan 0.000 0.447 139 S N -1.358 114.348 115.700 0.011 0.000 2.419 139 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 139 S C 1.741 176.081 174.600 -0.433 0.000 1.019 139 S CA 1.551 59.745 58.200 -0.009 0.000 0.982 139 S CB -0.359 62.931 63.200 0.150 0.000 0.789 139 S HN 0.495 nan 8.310 nan 0.000 0.490 140 L N 0.740 121.733 121.223 -0.384 0.000 2.200 140 L HA 0.247 4.587 4.340 -0.000 0.000 0.200 140 L C 2.156 178.721 176.870 -0.510 0.000 1.072 140 L CA 1.268 55.856 54.840 -0.420 0.000 0.787 140 L CB -0.991 40.895 42.059 -0.288 0.000 0.957 140 L HN 0.116 nan 8.230 nan 0.000 0.459 141 V N 0.816 120.417 119.914 -0.522 0.000 2.278 141 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 141 V C 2.602 178.339 176.094 -0.594 0.000 1.062 141 V CA 2.061 64.035 62.300 -0.543 0.000 1.038 141 V CB -1.905 29.453 31.823 -0.775 0.000 0.646 141 V HN 0.627 nan 8.190 nan 0.000 0.447 142 G N -0.470 107.857 108.800 -0.789 0.000 2.480 142 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 142 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 142 G C 1.587 175.691 174.900 -1.327 0.000 1.200 142 G CA 1.127 45.499 45.100 -1.215 0.000 0.782 142 G HN 0.457 nan 8.290 nan 0.000 0.554 143 L N 0.022 120.401 121.223 -1.406 0.000 2.043 143 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 143 L C 2.987 179.598 176.870 -0.432 0.000 1.075 143 L CA 0.762 55.082 54.840 -0.867 0.000 0.752 143 L CB -0.373 41.278 42.059 -0.680 0.000 0.891 143 L HN 0.226 nan 8.230 nan 0.000 0.432 144 L N -0.828 120.174 121.223 -0.369 0.000 1.961 144 L HA -0.253 4.088 4.340 -0.000 0.000 0.210 144 L C 2.547 179.421 176.870 0.007 0.000 1.072 144 L CA 1.380 56.099 54.840 -0.203 0.000 0.749 144 L CB -0.635 41.308 42.059 -0.193 0.000 0.889 144 L HN 0.235 nan 8.230 nan 0.000 0.432 145 L N 0.177 121.390 121.223 -0.018 0.000 2.089 145 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 145 L C 2.686 179.628 176.870 0.120 0.000 1.079 145 L CA 1.725 56.590 54.840 0.041 0.000 0.758 145 L CB -0.728 41.242 42.059 -0.148 0.000 0.891 145 L HN 0.421 nan 8.230 nan 0.000 0.433 146 S N -0.781 114.955 115.700 0.060 0.000 2.584 146 S HA -0.061 4.409 4.470 -0.000 0.000 0.240 146 S C 1.715 176.441 174.600 0.208 0.000 0.975 146 S CA 0.552 58.846 58.200 0.157 0.000 0.949 146 S CB -0.514 62.796 63.200 0.183 0.000 0.761 146 S HN 0.403 nan 8.310 nan 0.000 0.536 147 L N -0.659 120.683 121.223 0.198 0.000 2.131 147 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 147 L C 2.442 179.422 176.870 0.183 0.000 1.087 147 L CA 1.247 56.141 54.840 0.089 0.000 0.767 147 L CB -0.635 41.315 42.059 -0.182 0.000 0.917 147 L HN 0.311 nan 8.230 nan 0.000 0.441 148 Y N 1.182 121.636 120.300 0.258 0.000 2.069 148 Y HA -0.404 4.146 4.550 -0.000 0.000 0.278 148 Y C 2.947 178.907 175.900 0.101 0.000 1.175 148 Y CA 2.217 60.416 58.100 0.165 0.000 1.134 148 Y CB -0.199 38.153 38.460 -0.179 0.000 0.965 148 Y HN 0.010 nan 8.280 nan 0.000 0.498 149 R N 0.100 120.753 120.500 0.255 0.000 2.088 149 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 149 R C 2.337 178.661 176.300 0.040 0.000 1.136 149 R CA 2.255 58.453 56.100 0.163 0.000 0.926 149 R CB -0.742 29.660 30.300 0.170 0.000 0.837 149 R HN 0.497 nan 8.270 nan 0.000 0.429 150 L N 0.700 121.942 121.223 0.032 0.000 2.137 150 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 150 L C 2.736 179.591 176.870 -0.026 0.000 1.085 150 L CA 1.586 56.413 54.840 -0.022 0.000 0.760 150 L CB -0.502 41.519 42.059 -0.063 0.000 0.893 150 L HN 0.372 nan 8.230 nan 0.000 0.434 151 S N -0.084 115.596 115.700 -0.033 0.000 2.359 151 S HA -0.240 4.230 4.470 -0.000 0.000 0.224 151 S C 2.044 176.614 174.600 -0.050 0.000 1.035 151 S CA 1.596 59.779 58.200 -0.027 0.000 1.018 151 S CB -0.013 63.167 63.200 -0.033 0.000 0.876 151 S HN 0.367 nan 8.310 nan 0.000 0.448 152 K N 0.081 120.419 120.400 -0.103 0.000 2.002 152 K HA -0.001 4.319 4.320 -0.000 0.000 0.209 152 K C 0.385 176.996 176.600 0.019 0.000 1.048 152 K CA 0.835 57.089 56.287 -0.054 0.000 0.930 152 K CB -0.440 32.028 32.500 -0.054 0.000 0.714 152 K HN 0.326 nan 8.250 nan 0.000 0.438 153 I N 2.473 123.075 120.570 0.053 0.000 3.138 153 I HA -0.169 4.001 4.170 -0.000 0.000 0.286 153 I C 0.075 176.240 176.117 0.079 0.000 1.194 153 I CA 0.895 62.264 61.300 0.115 0.000 1.392 153 I CB -0.896 37.171 38.000 0.112 0.000 1.476 153 I HN 0.130 nan 8.210 nan 0.000 0.579 154 S N 3.445 119.191 115.700 0.077 0.000 2.537 154 S HA 0.961 5.431 4.470 -0.000 0.000 0.271 154 S C -0.448 174.181 174.600 0.049 0.000 1.148 154 S CA -0.119 58.113 58.200 0.054 0.000 0.868 154 S CB 1.935 65.153 63.200 0.031 0.000 1.115 154 S HN 0.999 nan 8.310 nan 0.000 0.461 155 G N 1.422 110.247 108.800 0.042 0.000 2.513 155 G HA2 0.248 4.208 3.960 -0.000 0.000 0.182 155 G HA3 0.248 4.208 3.960 -0.000 0.000 0.182 155 G C -0.272 174.645 174.900 0.028 0.000 1.190 155 G CA 0.241 45.360 45.100 0.032 0.000 0.987 155 G HN 0.806 nan 8.290 nan 0.000 0.479 156 Q N -0.587 119.228 119.800 0.025 0.000 1.922 156 Q HA 0.088 4.428 4.340 -0.000 0.000 0.224 156 Q C 1.316 177.333 176.000 0.028 0.000 0.973 156 Q CA 0.426 56.242 55.803 0.021 0.000 0.858 156 Q CB -0.195 28.552 28.738 0.015 0.000 0.910 156 Q HN 0.414 nan 8.270 nan 0.000 0.456 157 N N 1.165 119.880 118.700 0.026 0.000 2.617 157 N HA -0.071 4.669 4.740 -0.000 0.000 0.198 157 N C 0.991 176.534 175.510 0.054 0.000 1.317 157 N CA 0.459 53.528 53.050 0.031 0.000 0.892 157 N CB -0.143 38.354 38.487 0.017 0.000 1.041 157 N HN 0.337 nan 8.380 nan 0.000 0.450 158 T N -0.580 114.015 114.554 0.068 0.000 2.977 158 T HA -0.073 4.277 4.350 -0.000 0.000 0.271 158 T C 1.772 176.550 174.700 0.130 0.000 1.105 158 T CA 1.138 63.312 62.100 0.123 0.000 1.116 158 T CB -0.185 68.749 68.868 0.111 0.000 0.878 158 T HN 0.402 nan 8.240 nan 0.000 0.509 159 G N 2.241 111.088 108.800 0.079 0.000 2.908 159 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.218 159 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.218 159 G C 1.524 176.463 174.900 0.066 0.000 1.311 159 G CA 1.308 46.443 45.100 0.058 0.000 0.787 159 G HN 0.518 nan 8.290 nan 0.000 0.700 160 N N -0.173 118.571 118.700 0.074 0.000 2.043 160 N HA -0.165 4.575 4.740 -0.000 0.000 0.193 160 N C 1.935 177.503 175.510 0.098 0.000 1.037 160 N CA 1.685 54.779 53.050 0.072 0.000 0.851 160 N CB -0.839 37.691 38.487 0.072 0.000 1.027 160 N HN 0.518 nan 8.380 nan 0.000 0.422 161 Y N 2.111 122.421 120.300 0.017 0.000 2.102 161 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 161 Y C 2.475 178.389 175.900 0.023 0.000 1.178 161 Y CA 1.997 60.110 58.100 0.021 0.000 1.146 161 Y CB -0.395 38.079 38.460 0.023 0.000 0.968 161 Y HN -0.001 nan 8.280 nan 0.000 0.504 162 K N -0.595 119.767 120.400 -0.064 0.000 2.020 162 K HA -0.235 4.085 4.320 -0.000 0.000 0.212 162 K C 2.170 178.680 176.600 -0.150 0.000 1.050 162 K CA 2.592 58.783 56.287 -0.160 0.000 0.929 162 K CB -0.506 31.973 32.500 -0.036 0.000 0.714 162 K HN 0.620 nan 8.250 nan 0.000 0.443 163 T N -1.634 112.879 114.554 -0.069 0.000 2.788 163 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 163 T C 1.533 176.203 174.700 -0.050 0.000 1.044 163 T CA 1.765 63.838 62.100 -0.044 0.000 1.139 163 T CB -0.556 68.307 68.868 -0.009 0.000 0.867 163 T HN 0.291 nan 8.240 nan 0.000 0.454 164 N N 1.842 120.505 118.700 -0.061 0.000 2.166 164 N HA 0.020 4.760 4.740 -0.000 0.000 0.186 164 N C 1.951 177.414 175.510 -0.077 0.000 1.019 164 N CA 1.674 54.698 53.050 -0.044 0.000 0.856 164 N CB -0.545 37.944 38.487 0.005 0.000 0.993 164 N HN 0.752 nan 8.380 nan 0.000 0.426 165 I N -2.879 117.581 120.570 -0.183 0.000 2.876 165 I HA 0.171 4.341 4.170 -0.000 0.000 0.264 165 I C 1.982 178.068 176.117 -0.053 0.000 1.204 165 I CA 0.411 61.625 61.300 -0.145 0.000 1.485 165 I CB -0.281 37.571 38.000 -0.247 0.000 1.103 165 I HN -0.029 nan 8.210 nan 0.000 0.446 166 A N 2.241 125.036 122.820 -0.041 0.000 1.841 166 A HA -0.228 4.092 4.320 -0.000 0.000 0.214 166 A C 1.834 179.467 177.584 0.082 0.000 1.195 166 A CA 2.293 54.363 52.037 0.055 0.000 0.611 166 A CB -1.014 17.992 19.000 0.009 0.000 0.835 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 D N -0.834 119.594 120.400 0.047 0.000 2.203 167 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 167 D C 2.192 178.516 176.300 0.041 0.000 0.997 167 D CA 1.449 55.486 54.000 0.061 0.000 0.863 167 D CB -0.134 40.696 40.800 0.050 0.000 0.928 167 D HN 0.439 nan 8.370 nan 0.000 0.458 168 R N 0.000 120.506 120.500 0.010 0.000 2.062 168 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 168 R C 2.513 178.774 176.300 -0.065 0.000 1.128 168 R CA 1.078 57.166 56.100 -0.020 0.000 0.960 168 R CB -0.326 29.959 30.300 -0.025 0.000 0.855 168 R HN 0.374 nan 8.270 nan 0.000 0.432 169 I N -1.485 119.059 120.570 -0.042 0.000 2.546 169 I HA -0.073 4.097 4.170 -0.000 0.000 0.255 169 I C 1.844 177.916 176.117 -0.075 0.000 1.163 169 I CA 1.383 62.630 61.300 -0.088 0.000 1.457 169 I CB -0.272 37.763 38.000 0.059 0.000 1.092 169 I HN 0.119 nan 8.210 nan 0.000 0.434 170 E N 1.267 121.443 120.200 -0.040 0.000 2.051 170 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 170 E C 2.348 178.864 176.600 -0.139 0.000 0.991 170 E CA 1.603 57.947 56.400 -0.095 0.000 0.799 170 E CB -0.021 29.649 29.700 -0.050 0.000 0.748 170 E HN 0.602 nan 8.360 nan 0.000 0.449 171 Q N 0.251 119.997 119.800 -0.090 0.000 2.020 171 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 171 Q C 2.491 178.430 176.000 -0.102 0.000 0.982 171 Q CA 1.739 57.515 55.803 -0.046 0.000 0.838 171 Q CB -0.387 28.372 28.738 0.035 0.000 0.899 171 Q HN 0.552 nan 8.270 nan 0.000 0.423 172 I N -2.850 117.584 120.570 -0.226 0.000 3.083 172 I HA -0.082 4.088 4.170 -0.000 0.000 0.273 172 I C 0.436 176.246 176.117 -0.511 0.000 1.297 172 I CA 1.024 62.123 61.300 -0.335 0.000 1.452 172 I CB -0.311 37.412 38.000 -0.461 0.000 1.078 172 I HN -0.029 nan 8.210 nan 0.000 0.484 173 F N 2.958 122.718 119.950 -0.317 0.000 2.883 173 F HA 0.262 4.789 4.527 -0.000 0.000 0.312 173 F C 0.651 176.331 175.800 -0.200 0.000 1.246 173 F CA -0.343 57.357 58.000 -0.500 0.000 1.238 173 F CB 0.179 38.833 39.000 -0.577 0.000 1.195 173 F HN 0.300 nan 8.300 nan 0.000 0.526 174 E N -2.135 118.140 120.200 0.125 0.000 2.722 174 E HA -0.004 4.346 4.350 -0.000 0.000 0.111 174 E C 0.194 176.878 176.600 0.140 0.000 0.812 174 E CA 0.266 56.737 56.400 0.119 0.000 1.457 174 E CB -0.258 29.448 29.700 0.011 0.000 0.924 174 E HN 0.200 nan 8.360 nan 0.000 0.405 175 T N -1.747 112.923 114.554 0.194 0.000 3.367 175 T HA 0.462 4.812 4.350 -0.000 0.000 0.273 175 T C 0.912 175.699 174.700 0.145 0.000 0.879 175 T CA 0.876 63.060 62.100 0.141 0.000 0.952 175 T CB 0.160 69.087 68.868 0.098 0.000 1.236 175 T HN 0.362 nan 8.240 nan 0.000 0.532 176 A N 2.188 125.141 122.820 0.222 0.000 2.523 176 A HA 0.549 4.869 4.320 -0.000 0.000 0.251 176 A C -1.358 176.260 177.584 0.057 0.000 1.706 176 A CA -0.120 52.001 52.037 0.141 0.000 0.847 176 A CB -0.750 18.389 19.000 0.232 0.000 1.571 176 A HN 0.344 nan 8.150 nan 0.000 0.625 177 P HA -0.068 nan 4.420 nan 0.000 0.231 177 P C -0.209 177.107 177.300 0.027 0.000 1.154 177 P CA 0.843 63.860 63.100 -0.137 0.000 0.762 177 P CB -0.341 31.072 31.700 -0.478 0.000 0.790 178 F N -0.735 119.374 119.950 0.265 0.000 2.380 178 F HA 0.268 4.795 4.527 -0.000 0.000 0.325 178 F C 1.057 176.931 175.800 0.124 0.000 1.136 178 F CA -0.622 57.508 58.000 0.216 0.000 1.171 178 F CB 0.739 39.869 39.000 0.216 0.000 1.230 178 F HN -0.409 nan 8.300 nan 0.000 0.554 179 V N 1.789 121.882 119.914 0.299 0.000 2.638 179 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 179 V C -0.303 175.855 176.094 0.108 0.000 1.052 179 V CA -1.477 60.917 62.300 0.158 0.000 0.885 179 V CB 1.813 33.699 31.823 0.107 0.000 0.999 179 V HN 0.614 nan 8.190 nan 0.000 0.424 180 K N 4.819 125.264 120.400 0.075 0.000 2.484 180 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 180 K C 0.367 176.969 176.600 0.003 0.000 1.013 180 K CA 0.350 56.653 56.287 0.026 0.000 1.029 180 K CB 0.228 32.746 32.500 0.031 0.000 0.902 180 K HN 0.779 nan 8.250 nan 0.000 0.481 181 I N 2.339 122.888 120.570 -0.034 0.000 3.578 181 I HA 0.190 4.360 4.170 -0.000 0.000 0.321 181 I C -0.768 175.310 176.117 -0.066 0.000 1.510 181 I CA -0.833 60.440 61.300 -0.045 0.000 1.002 181 I CB 0.413 38.382 38.000 -0.052 0.000 1.427 181 I HN 0.294 nan 8.210 nan 0.000 0.575 182 V N -3.168 116.704 119.914 -0.069 0.000 3.258 182 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 182 V C -1.430 174.628 176.094 -0.061 0.000 1.489 182 V CA -0.787 61.469 62.300 -0.073 0.000 1.062 182 V CB 2.032 33.801 31.823 -0.091 0.000 1.116 182 V HN 0.235 nan 8.190 nan 0.000 0.464 183 E N 0.917 121.085 120.200 -0.053 0.000 2.133 183 E HA 0.427 4.777 4.350 -0.000 0.000 0.274 183 E C 0.326 176.993 176.600 0.112 0.000 0.930 183 E CA -0.680 55.718 56.400 -0.004 0.000 0.770 183 E CB 0.992 30.590 29.700 -0.170 0.000 1.104 183 E HN 0.777 nan 8.360 nan 0.000 0.403 184 H N 2.752 121.916 119.070 0.158 0.000 2.699 184 H HA -0.232 4.324 4.556 -0.000 0.000 0.288 184 H C 0.354 175.804 175.328 0.202 0.000 1.055 184 H CA 2.121 58.263 56.048 0.157 0.000 1.125 184 H CB -0.313 29.529 29.762 0.134 0.000 1.520 184 H HN 0.639 nan 8.280 nan 0.000 0.747 190 T N 1.267 115.854 114.554 0.055 0.000 2.701 190 T HA -0.359 3.991 4.350 -0.000 0.000 0.265 190 T C 1.488 176.215 174.700 0.044 0.000 1.032 190 T CA 2.536 64.647 62.100 0.019 0.000 1.158 190 T CB -0.394 68.469 68.868 -0.008 0.000 0.854 190 T HN 0.742 nan 8.240 nan 0.000 0.463 191 H N -0.570 118.471 119.070 -0.048 0.000 2.294 191 H HA 0.024 4.580 4.556 -0.000 0.000 0.306 191 H C 2.483 177.782 175.328 -0.048 0.000 1.065 191 H CA 1.664 57.673 56.048 -0.064 0.000 1.343 191 H CB -0.125 29.598 29.762 -0.065 0.000 1.396 191 H HN 0.221 nan 8.280 nan 0.000 0.506 192 K N 0.764 121.073 120.400 -0.151 0.000 2.218 192 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 192 K C 1.869 178.391 176.600 -0.131 0.000 1.046 192 K CA 1.056 57.227 56.287 -0.193 0.000 0.933 192 K CB -0.317 32.145 32.500 -0.064 0.000 0.728 192 K HN 0.283 nan 8.250 nan 0.000 0.454 193 M N 0.154 119.711 119.600 -0.072 0.000 2.706 193 M HA -0.096 4.384 4.480 -0.000 0.000 0.251 193 M C 0.133 176.402 176.300 -0.051 0.000 1.070 193 M CA 0.519 55.793 55.300 -0.043 0.000 1.073 193 M CB -1.289 31.299 32.600 -0.019 0.000 1.449 193 M HN 0.040 nan 8.290 nan 0.000 0.531 194 C N 1.174 120.417 119.300 -0.094 0.000 2.560 194 C HA 0.501 4.961 4.460 -0.000 0.000 0.506 194 C C 1.661 176.625 174.990 -0.043 0.000 1.116 194 C CA -0.824 58.155 59.018 -0.064 0.000 1.425 194 C CB -1.553 26.130 27.740 -0.096 0.000 1.543 194 C HN 0.503 nan 8.230 nan 0.000 0.586 195 A N 1.476 124.284 122.820 -0.021 0.000 2.370 195 A HA 0.169 4.489 4.320 -0.000 0.000 0.238 195 A C 0.316 177.914 177.584 0.023 0.000 1.289 195 A CA 0.179 52.213 52.037 -0.005 0.000 0.885 195 A CB -0.406 18.586 19.000 -0.013 0.000 0.961 195 A HN 0.731 nan 8.150 nan 0.000 0.499 196 N N 0.341 119.073 118.700 0.054 0.000 2.898 196 N HA 0.450 5.190 4.740 -0.000 0.000 0.245 196 N C -1.136 174.509 175.510 0.225 0.000 1.185 196 N CA -0.220 52.877 53.050 0.077 0.000 0.879 196 N CB 0.553 39.072 38.487 0.053 0.000 1.157 196 N HN 0.500 nan 8.380 nan 0.000 0.503 197 W N 0.170 121.428 121.300 -0.069 0.000 3.241 197 W HA 0.295 4.955 4.660 -0.000 0.000 0.334 197 W C -1.146 175.340 176.519 -0.054 0.000 0.936 197 W CA -0.312 56.989 57.345 -0.073 0.000 0.965 197 W CB 0.738 30.135 29.460 -0.104 0.000 1.429 197 W HN 0.207 nan 8.180 nan 0.000 0.541 198 S N -0.197 115.711 115.700 0.348 0.000 3.211 198 S HA 0.611 5.081 4.470 -0.000 0.000 0.320 198 S C -1.056 173.757 174.600 0.355 0.000 1.225 198 S CA -0.486 57.859 58.200 0.243 0.000 1.044 198 S CB 1.738 64.965 63.200 0.045 0.000 1.410 198 S HN 0.223 nan 8.310 nan 0.000 0.640 199 T N 2.581 117.243 114.554 0.180 0.000 2.809 199 T HA 0.740 5.090 4.350 -0.000 0.000 0.284 199 T C -0.752 174.065 174.700 0.196 0.000 0.992 199 T CA -0.388 61.848 62.100 0.227 0.000 0.957 199 T CB 0.188 69.099 68.868 0.071 0.000 0.942 199 T HN 0.534 nan 8.240 nan 0.000 0.439 200 I N 0.974 121.722 120.570 0.296 0.000 2.607 200 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 200 I C -2.485 173.793 176.117 0.268 0.000 1.129 200 I CA -2.884 58.547 61.300 0.220 0.000 1.042 200 I CB 2.155 40.261 38.000 0.178 0.000 1.242 200 I HN 0.246 nan 8.210 nan 0.000 0.421 201 P HA -0.290 nan 4.420 nan 0.000 0.220 201 P C 1.025 178.455 177.300 0.217 0.000 0.849 201 P CA 1.999 65.200 63.100 0.168 0.000 1.048 201 P CB -0.104 31.652 31.700 0.094 0.000 0.727 202 N N -1.826 116.984 118.700 0.183 0.000 2.104 202 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 202 N C 1.631 177.348 175.510 0.345 0.000 1.024 202 N CA 1.038 54.205 53.050 0.195 0.000 0.853 202 N CB -1.189 37.361 38.487 0.106 0.000 1.008 202 N HN 0.197 nan 8.380 nan 0.000 0.424 203 F N 2.369 122.463 119.950 0.239 0.000 2.134 203 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 203 F C 2.522 178.474 175.800 0.253 0.000 1.097 203 F CA 1.199 59.359 58.000 0.266 0.000 1.264 203 F CB -0.308 38.898 39.000 0.343 0.000 1.001 203 F HN -0.080 nan 8.300 nan 0.000 0.479 204 R N -0.470 120.133 120.500 0.172 0.000 2.070 204 R HA -0.240 4.100 4.340 -0.000 0.000 0.233 204 R C 2.478 178.717 176.300 -0.101 0.000 1.137 204 R CA 1.965 58.042 56.100 -0.038 0.000 0.945 204 R CB -1.167 29.274 30.300 0.235 0.000 0.845 204 R HN 0.364 nan 8.270 nan 0.000 0.430 205 F N 1.144 121.062 119.950 -0.052 0.000 2.225 205 F HA -0.232 4.295 4.527 -0.000 0.000 0.302 205 F C 1.468 177.227 175.800 -0.068 0.000 1.068 205 F CA 1.500 59.469 58.000 -0.051 0.000 1.327 205 F CB 0.084 39.085 39.000 0.002 0.000 1.043 205 F HN 0.066 nan 8.300 nan 0.000 0.506 206 L N -0.782 120.535 121.223 0.157 0.000 2.202 206 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 206 L C 2.815 179.676 176.870 -0.015 0.000 1.083 206 L CA 0.689 55.607 54.840 0.131 0.000 0.790 206 L CB -1.141 41.094 42.059 0.293 0.000 0.942 206 L HN 0.129 nan 8.230 nan 0.000 0.452 207 A N 0.867 123.526 122.820 -0.269 0.000 1.917 207 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 207 A C 2.371 179.771 177.584 -0.307 0.000 1.182 207 A CA 2.102 53.895 52.037 -0.408 0.000 0.633 207 A CB -1.347 17.097 19.000 -0.927 0.000 0.819 207 A HN 0.437 nan 8.150 nan 0.000 0.448 208 G N -1.389 107.180 108.800 -0.385 0.000 2.414 208 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 208 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 208 G C 1.764 176.382 174.900 -0.470 0.000 1.188 208 G CA 1.947 46.798 45.100 -0.414 0.000 0.783 208 G HN 0.636 nan 8.290 nan 0.000 0.537 209 T N -1.345 112.945 114.554 -0.440 0.000 2.881 209 T HA -0.110 4.240 4.350 -0.000 0.000 0.270 209 T C 2.070 176.591 174.700 -0.298 0.000 1.068 209 T CA 1.315 63.175 62.100 -0.400 0.000 1.131 209 T CB -0.351 68.244 68.868 -0.455 0.000 0.871 209 T HN 0.351 nan 8.240 nan 0.000 0.479 210 Y N 0.987 121.159 120.300 -0.213 0.000 2.220 210 Y HA 0.059 4.609 4.550 -0.000 0.000 0.291 210 Y C 2.485 178.358 175.900 -0.045 0.000 1.129 210 Y CA 1.442 59.456 58.100 -0.142 0.000 1.161 210 Y CB -0.349 38.107 38.460 -0.006 0.000 0.997 210 Y HN 0.301 nan 8.280 nan 0.000 0.522 211 D N -0.142 120.305 120.400 0.077 0.000 2.117 211 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 211 D C 2.250 178.551 176.300 0.000 0.000 0.987 211 D CA 1.288 55.336 54.000 0.081 0.000 0.829 211 D CB -0.192 40.608 40.800 0.001 0.000 0.961 211 D HN 0.250 nan 8.370 nan 0.000 0.460 212 M N -0.966 118.453 119.600 -0.300 0.000 2.159 212 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 212 M C 1.875 178.196 176.300 0.035 0.000 1.063 212 M CA 1.207 56.413 55.300 -0.156 0.000 1.110 212 M CB -0.183 32.281 32.600 -0.226 0.000 1.374 212 M HN 0.150 nan 8.290 nan 0.000 0.411 213 F N 0.107 119.946 119.950 -0.184 0.000 2.113 213 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 213 F C 1.465 177.190 175.800 -0.126 0.000 1.103 213 F CA 1.689 59.556 58.000 -0.223 0.000 1.248 213 F CB -0.399 38.329 39.000 -0.454 0.000 0.999 213 F HN 0.034 nan 8.300 nan 0.000 0.475 214 F N -0.535 119.596 119.950 0.301 0.000 2.502 214 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 214 F C 2.725 178.557 175.800 0.053 0.000 1.111 214 F CA 0.625 58.726 58.000 0.169 0.000 1.445 214 F CB -0.496 38.658 39.000 0.257 0.000 1.081 214 F HN 0.090 nan 8.300 nan 0.000 0.558 215 S N 0.617 116.457 115.700 0.232 0.000 2.348 215 S HA -0.236 4.234 4.470 -0.000 0.000 0.221 215 S C 2.255 176.929 174.600 0.123 0.000 1.033 215 S CA 1.679 60.008 58.200 0.215 0.000 1.010 215 S CB -0.069 63.302 63.200 0.284 0.000 0.891 215 S HN 0.329 nan 8.310 nan 0.000 0.442 216 R N 0.785 121.246 120.500 -0.064 0.000 2.041 216 R HA 0.315 4.655 4.340 -0.000 0.000 0.221 216 R C 0.257 176.400 176.300 -0.262 0.000 1.196 216 R CA 0.673 56.562 56.100 -0.352 0.000 0.969 216 R CB -1.437 28.526 30.300 -0.563 0.000 0.858 216 R HN 0.390 nan 8.270 nan 0.000 0.444 217 I N 2.874 123.239 120.570 -0.341 0.000 2.775 217 I HA -0.045 4.125 4.170 -0.000 0.000 0.290 217 I C 0.582 176.616 176.117 -0.138 0.000 1.203 217 I CA 0.534 61.630 61.300 -0.341 0.000 1.433 217 I CB 0.220 37.775 38.000 -0.743 0.000 1.354 217 I HN 0.391 nan 8.210 nan 0.000 0.579 218 E N 5.266 125.426 120.200 -0.067 0.000 2.534 218 E HA -0.215 4.135 4.350 -0.000 0.000 0.264 218 E C 0.277 176.954 176.600 0.129 0.000 0.981 218 E CA -0.180 56.234 56.400 0.023 0.000 0.948 218 E CB 0.319 30.014 29.700 -0.008 0.000 0.934 218 E HN 0.446 nan 8.360 nan 0.000 0.459 219 H N 5.303 124.393 119.070 0.034 0.000 4.775 219 H HA -0.135 4.421 4.556 -0.000 0.000 0.168 219 H C 0.747 176.072 175.328 -0.005 0.000 0.825 219 H CA 0.074 56.136 56.048 0.023 0.000 1.374 219 H CB -0.312 29.431 29.762 -0.032 0.000 1.579 219 H HN 0.459 nan 8.280 nan 0.000 0.878 220 L N 4.242 125.628 121.223 0.271 0.000 1.950 220 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 220 L C 0.743 177.617 176.870 0.007 0.000 1.079 220 L CA 1.821 56.789 54.840 0.213 0.000 0.754 220 L CB -0.395 41.942 42.059 0.464 0.000 0.889 220 L HN 0.507 nan 8.230 nan 0.000 0.433 221 Y N -0.931 119.399 120.300 0.050 0.000 2.672 221 Y HA 0.178 4.728 4.550 -0.000 0.000 0.272 221 Y C 1.831 177.427 175.900 -0.506 0.000 1.055 221 Y CA 0.270 58.276 58.100 -0.157 0.000 1.151 221 Y CB -0.033 38.374 38.460 -0.088 0.000 1.190 221 Y HN 0.261 nan 8.280 nan 0.000 0.574 222 S N 0.211 115.342 115.700 -0.949 0.000 2.407 222 S HA -0.326 4.144 4.470 -0.000 0.000 0.235 222 S C 2.304 176.479 174.600 -0.708 0.000 1.036 222 S CA 1.317 58.752 58.200 -1.275 0.000 1.013 222 S CB -0.321 62.336 63.200 -0.905 0.000 0.820 222 S HN 0.494 nan 8.310 nan 0.000 0.476 223 A N 1.404 123.971 122.820 -0.422 0.000 2.214 223 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 223 A C 1.992 179.539 177.584 -0.061 0.000 1.167 223 A CA 1.502 53.494 52.037 -0.075 0.000 0.670 223 A CB -1.073 18.037 19.000 0.182 0.000 0.797 223 A HN 0.711 nan 8.150 nan 0.000 0.477 224 I N -1.040 119.562 120.570 0.054 0.000 2.335 224 I HA -0.309 3.861 4.170 -0.000 0.000 0.251 224 I C 2.583 178.816 176.117 0.194 0.000 1.129 224 I CA 1.323 62.781 61.300 0.264 0.000 1.402 224 I CB -0.316 37.842 38.000 0.263 0.000 1.069 224 I HN 0.355 nan 8.210 nan 0.000 0.424 225 R N 0.206 120.770 120.500 0.107 0.000 2.174 225 R HA -0.202 4.138 4.340 -0.000 0.000 0.253 225 R C 2.176 178.544 176.300 0.113 0.000 1.165 225 R CA 1.623 57.812 56.100 0.149 0.000 0.984 225 R CB -0.739 29.642 30.300 0.135 0.000 0.873 225 R HN 0.275 nan 8.270 nan 0.000 0.456 226 V N -0.126 119.822 119.914 0.056 0.000 2.418 226 V HA -0.300 3.820 4.120 -0.000 0.000 0.258 226 V C 2.233 178.386 176.094 0.098 0.000 1.088 226 V CA 2.178 64.499 62.300 0.035 0.000 1.091 226 V CB -0.941 30.837 31.823 -0.074 0.000 0.669 226 V HN 0.609 nan 8.190 nan 0.000 0.461 227 G N -0.555 108.332 108.800 0.145 0.000 2.510 227 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.212 227 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.212 227 G C 1.588 176.569 174.900 0.135 0.000 1.151 227 G CA 0.998 46.191 45.100 0.155 0.000 0.817 227 G HN 0.595 nan 8.290 nan 0.000 0.534 228 T N -1.719 112.896 114.554 0.102 0.000 3.060 228 T HA 0.109 4.459 4.350 -0.000 0.000 0.249 228 T C 2.150 176.898 174.700 0.082 0.000 1.079 228 T CA 0.753 62.875 62.100 0.037 0.000 1.013 228 T CB 0.480 69.366 68.868 0.029 0.000 0.975 228 T HN 0.026 nan 8.240 nan 0.000 0.518 229 V N 3.013 123.002 119.914 0.125 0.000 2.324 229 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 229 V C 2.620 178.796 176.094 0.137 0.000 1.060 229 V CA 2.433 64.816 62.300 0.139 0.000 1.042 229 V CB -0.754 31.146 31.823 0.129 0.000 0.650 229 V HN 0.624 nan 8.190 nan 0.000 0.450 230 V N -0.121 119.884 119.914 0.151 0.000 3.186 230 V HA -0.090 4.030 4.120 -0.000 0.000 0.270 230 V C 2.015 178.197 176.094 0.147 0.000 1.149 230 V CA 1.868 64.270 62.300 0.170 0.000 1.160 230 V CB -2.126 29.829 31.823 0.219 0.000 0.758 230 V HN 0.808 nan 8.190 nan 0.000 0.516 231 T N -2.415 112.189 114.554 0.083 0.000 3.324 231 T HA 0.638 4.988 4.350 -0.000 0.000 0.250 231 T C 1.012 175.760 174.700 0.080 0.000 1.059 231 T CA 0.398 62.515 62.100 0.028 0.000 0.951 231 T CB 0.032 68.828 68.868 -0.121 0.000 1.030 231 T HN 0.793 nan 8.240 nan 0.000 0.576 232 A N 1.390 124.228 122.820 0.030 0.000 3.559 232 A HA 0.328 4.648 4.320 -0.000 0.000 0.145 232 A C 0.617 178.022 177.584 -0.299 0.000 1.506 232 A CA -0.080 51.868 52.037 -0.148 0.000 1.065 232 A CB -0.874 18.152 19.000 0.044 0.000 1.485 232 A HN 0.516 nan 8.150 nan 0.000 0.698 233 Y N 1.342 121.541 120.300 -0.168 0.000 2.981 233 Y HA 0.164 4.714 4.550 -0.000 0.000 0.378 233 Y C 0.734 176.550 175.900 -0.141 0.000 1.047 233 Y CA 0.369 58.357 58.100 -0.186 0.000 1.698 233 Y CB -1.190 37.223 38.460 -0.077 0.000 1.780 233 Y HN 0.526 nan 8.280 nan 0.000 0.452 234 E N 1.090 121.252 120.200 -0.063 0.000 2.652 234 E HA -0.156 4.194 4.350 -0.000 0.000 0.255 234 E C -0.060 176.490 176.600 -0.084 0.000 0.952 234 E CA 0.522 56.901 56.400 -0.034 0.000 0.947 234 E CB 0.144 29.822 29.700 -0.035 0.000 0.912 234 E HN 0.525 nan 8.360 nan 0.000 0.489 235 D N 1.749 122.151 120.400 0.003 0.000 3.070 235 D HA -0.182 4.458 4.640 -0.000 0.000 0.210 235 D C -0.450 175.904 176.300 0.091 0.000 1.103 235 D CA 1.092 55.104 54.000 0.021 0.000 0.980 235 D CB -1.603 39.177 40.800 -0.032 0.000 1.100 235 D HN 0.430 nan 8.370 nan 0.000 0.423 236 C N 0.194 119.568 119.300 0.123 0.000 3.255 236 C HA 0.220 4.680 4.460 -0.000 0.000 0.282 236 C C 2.272 177.395 174.990 0.221 0.000 1.441 236 C CA 0.175 59.325 59.018 0.221 0.000 1.785 236 C CB -0.881 27.001 27.740 0.236 0.000 2.583 236 C HN 0.531 nan 8.230 nan 0.000 0.615 237 S N 1.306 117.124 115.700 0.197 0.000 2.461 237 S HA -0.144 4.326 4.470 -0.000 0.000 0.246 237 S C 1.807 176.642 174.600 0.391 0.000 1.007 237 S CA 1.753 60.110 58.200 0.261 0.000 0.976 237 S CB -0.543 62.814 63.200 0.263 0.000 0.763 237 S HN 0.675 nan 8.310 nan 0.000 0.508 238 G N 2.102 111.108 108.800 0.342 0.000 2.464 238 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.214 238 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.214 238 G C 1.264 176.362 174.900 0.330 0.000 1.218 238 G CA 0.823 46.173 45.100 0.416 0.000 0.794 238 G HN 0.479 nan 8.290 nan 0.000 0.542 239 L N 0.926 122.308 121.223 0.266 0.000 2.043 239 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 239 L C 2.918 179.917 176.870 0.215 0.000 1.075 239 L CA 1.564 56.532 54.840 0.213 0.000 0.752 239 L CB -0.557 41.611 42.059 0.181 0.000 0.891 239 L HN 0.102 nan 8.230 nan 0.000 0.432 240 V N -1.126 118.884 119.914 0.160 0.000 2.261 240 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 240 V C 2.554 178.717 176.094 0.115 0.000 1.047 240 V CA 1.840 64.181 62.300 0.068 0.000 1.015 240 V CB -0.946 30.895 31.823 0.030 0.000 0.642 240 V HN 0.505 nan 8.190 nan 0.000 0.446 241 S N -0.121 115.674 115.700 0.159 0.000 2.372 241 S HA -0.284 4.186 4.470 -0.000 0.000 0.227 241 S C 1.762 176.388 174.600 0.043 0.000 1.044 241 S CA 2.416 60.645 58.200 0.049 0.000 1.050 241 S CB -0.594 62.546 63.200 -0.100 0.000 0.901 241 S HN 0.586 nan 8.310 nan 0.000 0.447 242 F N 2.082 122.051 119.950 0.032 0.000 2.046 242 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 242 F C 2.852 178.734 175.800 0.137 0.000 1.123 242 F CA 2.115 60.183 58.000 0.113 0.000 1.199 242 F CB -1.084 38.031 39.000 0.192 0.000 0.972 242 F HN 0.249 nan 8.300 nan 0.000 0.474 243 T N -0.587 114.173 114.554 0.343 0.000 2.946 243 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 243 T C 1.872 176.555 174.700 -0.029 0.000 1.104 243 T CA 1.452 63.650 62.100 0.164 0.000 1.114 243 T CB -1.111 67.872 68.868 0.191 0.000 0.867 243 T HN 0.422 nan 8.240 nan 0.000 0.513 244 G N 0.226 109.005 108.800 -0.034 0.000 2.607 244 G HA2 0.055 4.015 3.960 -0.000 0.000 0.215 244 G HA3 0.055 4.015 3.960 -0.000 0.000 0.215 244 G C 0.990 175.811 174.900 -0.132 0.000 1.275 244 G CA 0.527 45.586 45.100 -0.069 0.000 0.842 244 G HN 0.429 nan 8.290 nan 0.000 0.555 245 F N 2.526 122.304 119.950 -0.286 0.000 2.258 245 F HA -0.419 4.108 4.527 -0.000 0.000 0.273 245 F C 2.523 178.077 175.800 -0.411 0.000 1.132 245 F CA 2.950 60.728 58.000 -0.370 0.000 1.430 245 F CB -0.804 37.933 39.000 -0.438 0.000 0.863 245 F HN 0.293 nan 8.300 nan 0.000 0.514 246 I N -1.254 118.934 120.570 -0.637 0.000 2.264 246 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 246 I C 2.375 178.205 176.117 -0.477 0.000 1.111 246 I CA 2.354 63.250 61.300 -0.674 0.000 1.382 246 I CB -0.785 36.894 38.000 -0.536 0.000 1.060 246 I HN 0.445 nan 8.210 nan 0.000 0.418 247 K N 1.030 121.228 120.400 -0.336 0.000 2.063 247 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 247 K C 1.671 178.125 176.600 -0.242 0.000 1.039 247 K CA 0.177 56.325 56.287 -0.231 0.000 0.957 247 K CB -0.166 32.244 32.500 -0.149 0.000 0.764 247 K HN 0.472 nan 8.250 nan 0.000 0.447 248 Q N 0.982 120.643 119.800 -0.232 0.000 3.055 248 Q HA -0.080 4.260 4.340 -0.000 0.000 0.190 248 Q C 1.094 176.918 176.000 -0.293 0.000 1.173 248 Q CA 0.952 56.632 55.803 -0.205 0.000 1.266 248 Q CB 0.151 28.797 28.738 -0.153 0.000 1.338 248 Q HN 0.352 nan 8.270 nan 0.000 0.707 249 I N -0.216 120.215 120.570 -0.231 0.000 4.896 249 I HA -0.534 3.636 4.170 -0.000 0.000 0.039 249 I C 0.665 176.572 176.117 -0.350 0.000 0.635 249 I CA 1.997 63.143 61.300 -0.256 0.000 0.257 249 I CB -1.329 36.513 38.000 -0.264 0.000 0.345 249 I HN 0.840 nan 8.210 nan 0.000 0.151 250 N N 3.101 121.423 118.700 -0.630 0.000 2.525 250 N HA 0.260 5.000 4.740 -0.000 0.000 0.271 250 N C -0.489 174.688 175.510 -0.555 0.000 1.194 250 N CA -0.322 52.291 53.050 -0.727 0.000 0.964 250 N CB 1.339 38.869 38.487 -1.595 0.000 1.126 250 N HN 0.488 nan 8.380 nan 0.000 0.452 251 L N 1.030 122.030 121.223 -0.371 0.000 2.657 251 L HA 0.305 4.645 4.340 -0.000 0.000 0.239 251 L C -0.516 176.200 176.870 -0.256 0.000 1.215 251 L CA -0.038 54.637 54.840 -0.274 0.000 1.161 251 L CB -0.465 41.487 42.059 -0.178 0.000 1.436 251 L HN 0.580 nan 8.230 nan 0.000 0.414 252 T N 0.646 114.992 114.554 -0.346 0.000 2.870 252 T HA 0.776 5.126 4.350 -0.000 0.000 0.277 252 T C -0.239 174.331 174.700 -0.215 0.000 1.000 252 T CA -0.269 61.678 62.100 -0.256 0.000 0.982 252 T CB 1.748 70.439 68.868 -0.295 0.000 1.249 252 T HN 0.341 nan 8.240 nan 0.000 0.589 253 A N 1.776 124.509 122.820 -0.144 0.000 3.082 253 A HA 0.517 4.837 4.320 -0.000 0.000 0.328 253 A C 0.627 178.161 177.584 -0.082 0.000 1.089 253 A CA -0.880 51.091 52.037 -0.109 0.000 0.802 253 A CB -0.413 18.541 19.000 -0.077 0.000 1.138 253 A HN 0.898 nan 8.150 nan 0.000 0.474 254 R N 0.479 120.938 120.500 -0.069 0.000 3.569 254 R HA -0.239 4.101 4.340 -0.000 0.000 0.260 254 R C 0.181 176.439 176.300 -0.070 0.000 1.078 254 R CA 1.852 57.964 56.100 0.021 0.000 0.716 254 R CB -1.328 28.985 30.300 0.022 0.000 1.088 254 R HN 0.554 nan 8.270 nan 0.000 0.473 255 E N -0.110 120.049 120.200 -0.067 0.000 2.536 255 E HA 0.162 4.512 4.350 -0.000 0.000 0.220 255 E C 1.376 177.979 176.600 0.005 0.000 0.876 255 E CA 0.603 56.976 56.400 -0.046 0.000 1.190 255 E CB 0.250 29.935 29.700 -0.026 0.000 1.191 255 E HN 0.415 nan 8.360 nan 0.000 0.557 256 A N 1.612 124.412 122.820 -0.033 0.000 2.121 256 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 256 A C 2.091 179.619 177.584 -0.093 0.000 1.154 256 A CA 0.499 52.542 52.037 0.010 0.000 0.679 256 A CB -0.604 18.298 19.000 -0.163 0.000 0.795 256 A HN 0.294 nan 8.150 nan 0.000 0.458 257 I N -0.769 119.596 120.570 -0.342 0.000 2.248 257 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 257 I C 2.075 177.940 176.117 -0.420 0.000 1.107 257 I CA 0.930 61.736 61.300 -0.823 0.000 1.373 257 I CB -0.558 37.141 38.000 -0.502 0.000 1.055 257 I HN 0.227 nan 8.210 nan 0.000 0.418 258 L N 0.131 121.283 121.223 -0.118 0.000 2.151 258 L HA -0.253 4.087 4.340 -0.000 0.000 0.215 258 L C 2.185 179.006 176.870 -0.082 0.000 1.084 258 L CA 2.007 56.819 54.840 -0.046 0.000 0.764 258 L CB -1.134 40.893 42.059 -0.053 0.000 0.891 258 L HN 0.252 nan 8.230 nan 0.000 0.435 259 Y N -2.784 117.428 120.300 -0.146 0.000 2.546 259 Y HA 0.035 4.585 4.550 -0.000 0.000 0.287 259 Y C 0.725 176.193 175.900 -0.721 0.000 1.158 259 Y CA -0.747 57.053 58.100 -0.500 0.000 1.307 259 Y CB -0.406 37.995 38.460 -0.098 0.000 1.036 259 Y HN -0.092 nan 8.280 nan 0.000 0.532 260 F N 0.901 120.600 119.950 -0.418 0.000 2.556 260 F HA 0.094 4.621 4.527 -0.000 0.000 0.344 260 F C -0.072 175.742 175.800 0.024 0.000 1.255 260 F CA -1.024 56.709 58.000 -0.446 0.000 1.091 260 F CB -1.361 37.221 39.000 -0.697 0.000 1.325 260 F HN -0.040 nan 8.300 nan 0.000 0.627 261 F N 2.675 122.939 119.950 0.523 0.000 2.871 261 F HA 0.177 4.704 4.527 -0.000 0.000 0.317 261 F C 0.783 176.856 175.800 0.456 0.000 1.193 261 F CA -0.207 58.039 58.000 0.411 0.000 1.311 261 F CB -0.229 38.978 39.000 0.344 0.000 1.380 261 F HN 0.349 nan 8.300 nan 0.000 0.557 262 H N 0.715 120.157 119.070 0.620 0.000 3.038 262 H HA 0.159 4.715 4.556 -0.000 0.000 0.362 262 H C 0.330 175.722 175.328 0.107 0.000 1.167 262 H CA -0.994 55.177 56.048 0.205 0.000 1.197 262 H CB 2.000 31.641 29.762 -0.202 0.000 1.840 262 H HN 0.164 nan 8.280 nan 0.000 0.540 263 K N 2.334 122.934 120.400 0.333 0.000 2.209 263 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 263 K C 0.867 177.552 176.600 0.142 0.000 1.048 263 K CA 1.012 57.431 56.287 0.220 0.000 0.940 263 K CB 0.280 32.868 32.500 0.147 0.000 0.729 263 K HN 0.420 nan 8.250 nan 0.000 0.451 264 N N 0.595 119.280 118.700 -0.024 0.000 2.120 264 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 264 N C 1.520 176.920 175.510 -0.184 0.000 1.024 264 N CA 1.189 54.011 53.050 -0.379 0.000 0.852 264 N CB -0.461 37.296 38.487 -1.217 0.000 1.003 264 N HN 0.143 nan 8.380 nan 0.000 0.424 265 F N 2.118 122.098 119.950 0.049 0.000 2.287 265 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 265 F C 2.183 178.094 175.800 0.184 0.000 1.069 265 F CA 0.485 58.590 58.000 0.175 0.000 1.372 265 F CB -0.687 38.490 39.000 0.295 0.000 1.056 265 F HN 0.128 nan 8.300 nan 0.000 0.523 266 E N 0.452 120.836 120.200 0.306 0.000 2.035 266 E HA -0.271 4.079 4.350 -0.000 0.000 0.204 266 E C 2.106 178.808 176.600 0.170 0.000 1.025 266 E CA 1.972 58.502 56.400 0.218 0.000 0.835 266 E CB -0.383 29.412 29.700 0.159 0.000 0.764 266 E HN 0.513 nan 8.360 nan 0.000 0.457 267 E N 0.544 120.825 120.200 0.134 0.000 2.118 267 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 267 E C 2.087 178.737 176.600 0.084 0.000 0.992 267 E CA 0.968 57.415 56.400 0.078 0.000 0.804 267 E CB -0.059 29.669 29.700 0.047 0.000 0.741 267 E HN 0.316 nan 8.360 nan 0.000 0.458 268 E N 0.385 120.677 120.200 0.154 0.000 2.047 268 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 268 E C 2.149 178.813 176.600 0.107 0.000 0.987 268 E CA 0.620 57.106 56.400 0.142 0.000 0.799 268 E CB 0.039 29.897 29.700 0.264 0.000 0.752 268 E HN 0.190 nan 8.360 nan 0.000 0.449 269 I N 1.083 121.783 120.570 0.215 0.000 2.142 269 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 269 I C 2.571 178.826 176.117 0.231 0.000 1.078 269 I CA 1.355 62.820 61.300 0.275 0.000 1.343 269 I CB -0.974 37.202 38.000 0.293 0.000 1.046 269 I HN 0.094 nan 8.210 nan 0.000 0.405 270 R N 0.778 121.370 120.500 0.153 0.000 2.127 270 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 270 R C 2.458 178.788 176.300 0.050 0.000 1.134 270 R CA 1.572 57.734 56.100 0.103 0.000 0.975 270 R CB -0.162 30.179 30.300 0.069 0.000 0.865 270 R HN 0.261 nan 8.270 nan 0.000 0.447 271 R N 0.464 120.959 120.500 -0.008 0.000 2.080 271 R HA -0.034 4.306 4.340 -0.000 0.000 0.222 271 R C 2.291 178.501 176.300 -0.151 0.000 1.107 271 R CA 1.470 57.525 56.100 -0.074 0.000 0.980 271 R CB -0.098 30.103 30.300 -0.165 0.000 0.879 271 R HN 0.380 nan 8.270 nan 0.000 0.439 272 M N -1.563 117.862 119.600 -0.291 0.000 2.556 272 M HA 0.146 4.626 4.480 -0.000 0.000 0.245 272 M C -0.184 175.862 176.300 -0.423 0.000 1.128 272 M CA 1.162 56.220 55.300 -0.403 0.000 1.069 272 M CB 0.398 32.657 32.600 -0.568 0.000 1.469 272 M HN -0.024 nan 8.290 nan 0.000 0.494 273 F N 1.343 121.327 119.950 0.057 0.000 2.772 273 F HA 0.373 4.900 4.527 -0.000 0.000 0.302 273 F C 0.419 176.208 175.800 -0.018 0.000 1.136 273 F CA -1.017 56.990 58.000 0.012 0.000 1.322 273 F CB 0.129 39.089 39.000 -0.067 0.000 0.967 273 F HN 0.145 nan 8.300 nan 0.000 0.513 274 E N 4.174 124.417 120.200 0.072 0.000 2.480 274 E HA 0.037 4.387 4.350 -0.000 0.000 0.258 274 E C -2.191 174.349 176.600 -0.100 0.000 0.984 274 E CA -1.512 54.810 56.400 -0.130 0.000 0.930 274 E CB 0.385 29.740 29.700 -0.574 0.000 0.936 274 E HN 0.020 nan 8.360 nan 0.000 0.466 275 P HA 0.277 nan 4.420 nan 0.000 0.274 275 P C 0.528 177.770 177.300 -0.097 0.000 1.246 275 P CA 0.358 63.417 63.100 -0.068 0.000 0.795 275 P CB 1.401 33.069 31.700 -0.053 0.000 1.006 276 G N 0.372 109.138 108.800 -0.057 0.000 2.992 276 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.229 276 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.229 276 G C -0.454 174.436 174.900 -0.017 0.000 1.969 276 G CA -0.478 44.601 45.100 -0.036 0.000 1.603 276 G HN 0.569 nan 8.290 nan 0.000 0.573 277 Q N 2.570 122.363 119.800 -0.012 0.000 2.549 277 Q HA 0.272 4.612 4.340 -0.000 0.000 0.347 277 Q C 0.381 176.305 176.000 -0.127 0.000 1.081 277 Q CA 0.910 56.706 55.803 -0.010 0.000 1.093 277 Q CB 0.003 28.752 28.738 0.018 0.000 1.067 277 Q HN 0.707 nan 8.270 nan 0.000 0.398 278 E N 2.324 122.491 120.200 -0.054 0.000 2.467 278 E HA -0.013 4.337 4.350 -0.000 0.000 0.321 278 E C 0.403 176.889 176.600 -0.190 0.000 1.388 278 E CA -0.023 56.341 56.400 -0.059 0.000 1.508 278 E CB -0.076 29.657 29.700 0.055 0.000 1.250 278 E HN 0.588 nan 8.360 nan 0.000 0.500 279 T N 1.070 115.372 114.554 -0.419 0.000 2.684 279 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 279 T C 1.854 176.473 174.700 -0.135 0.000 1.036 279 T CA 1.562 63.342 62.100 -0.533 0.000 1.148 279 T CB 0.025 68.611 68.868 -0.470 0.000 0.863 279 T HN 0.469 nan 8.240 nan 0.000 0.436 280 A N 0.793 123.565 122.820 -0.079 0.000 2.206 280 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 280 A C 0.990 178.578 177.584 0.006 0.000 1.158 280 A CA 0.087 52.115 52.037 -0.015 0.000 0.761 280 A CB -0.172 18.819 19.000 -0.016 0.000 0.801 280 A HN 0.330 nan 8.150 nan 0.000 0.473 281 V N 1.203 121.124 119.914 0.012 0.000 2.488 281 V HA 0.115 4.235 4.120 -0.000 0.000 0.277 281 V C -1.226 174.878 176.094 0.018 0.000 1.046 281 V CA -0.979 61.336 62.300 0.025 0.000 0.986 281 V CB 1.168 33.016 31.823 0.041 0.000 0.989 281 V HN 0.254 nan 8.190 nan 0.000 0.475 282 P HA -0.156 nan 4.420 nan 0.000 0.214 282 P C 0.746 177.822 177.300 -0.372 0.000 1.169 282 P CA 1.558 64.526 63.100 -0.220 0.000 0.908 282 P CB 0.073 31.627 31.700 -0.243 0.000 0.791 283 H N -1.724 117.374 119.070 0.048 0.000 2.481 283 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 283 H C 0.659 175.984 175.328 -0.004 0.000 1.145 283 H CA -0.159 55.908 56.048 0.033 0.000 0.964 283 H CB -0.124 29.656 29.762 0.030 0.000 1.722 283 H HN 0.179 nan 8.280 nan 0.000 0.573 284 S N -0.772 114.979 115.700 0.084 0.000 2.626 284 S HA 0.031 4.501 4.470 -0.000 0.000 0.257 284 S C 1.155 175.807 174.600 0.087 0.000 1.288 284 S CA -0.404 57.832 58.200 0.059 0.000 0.980 284 S CB 0.454 63.748 63.200 0.156 0.000 0.975 284 S HN 0.331 nan 8.310 nan 0.000 0.577 285 Y N -0.687 119.751 120.300 0.231 0.000 2.439 285 Y HA 0.011 4.561 4.550 -0.000 0.000 0.292 285 Y C 1.932 177.987 175.900 0.257 0.000 1.130 285 Y CA 0.666 58.900 58.100 0.224 0.000 1.254 285 Y CB -0.325 38.259 38.460 0.208 0.000 1.000 285 Y HN 0.762 nan 8.280 nan 0.000 0.554 286 F N 1.625 121.746 119.950 0.286 0.000 2.120 286 F HA -0.303 4.224 4.527 -0.000 0.000 0.300 286 F C 2.103 177.999 175.800 0.160 0.000 1.095 286 F CA 1.729 59.902 58.000 0.289 0.000 1.249 286 F CB -0.579 38.519 39.000 0.163 0.000 0.995 286 F HN 0.103 nan 8.300 nan 0.000 0.480 287 I N -2.667 117.845 120.570 -0.096 0.000 3.164 287 I HA -0.197 3.973 4.170 -0.000 0.000 0.278 287 I C 1.017 176.552 176.117 -0.971 0.000 1.320 287 I CA 1.592 62.459 61.300 -0.722 0.000 1.422 287 I CB -0.592 36.950 38.000 -0.764 0.000 1.066 287 I HN 0.246 nan 8.210 nan 0.000 0.503 288 H N -0.342 118.589 119.070 -0.231 0.000 3.787 288 H HA 0.086 4.642 4.556 -0.000 0.000 0.262 288 H C 1.562 176.740 175.328 -0.250 0.000 1.181 288 H CA 0.383 56.286 56.048 -0.241 0.000 1.159 288 H CB -0.171 29.510 29.762 -0.135 0.000 1.563 288 H HN 0.463 nan 8.280 nan 0.000 0.699 289 F N 2.621 122.540 119.950 -0.052 0.000 2.118 289 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 289 F C 2.190 177.989 175.800 -0.001 0.000 1.061 289 F CA 1.887 59.886 58.000 -0.003 0.000 1.268 289 F CB -0.433 38.572 39.000 0.009 0.000 1.019 289 F HN -0.090 nan 8.300 nan 0.000 0.492 290 R N 1.294 121.195 120.500 -0.998 0.000 2.153 290 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 290 R C 2.246 178.420 176.300 -0.209 0.000 1.072 290 R CA 1.364 57.059 56.100 -0.676 0.000 0.990 290 R CB -0.804 28.935 30.300 -0.936 0.000 0.889 290 R HN 0.575 nan 8.270 nan 0.000 0.452 291 S N -1.127 114.468 115.700 -0.176 0.000 2.528 291 S HA 0.090 4.560 4.470 -0.000 0.000 0.219 291 S C 1.637 176.215 174.600 -0.038 0.000 0.985 291 S CA 0.174 58.324 58.200 -0.084 0.000 0.914 291 S CB -0.027 63.092 63.200 -0.135 0.000 0.776 291 S HN 0.271 nan 8.310 nan 0.000 0.526 292 L N 0.569 121.773 121.223 -0.031 0.000 2.262 292 L HA 0.505 4.845 4.340 -0.000 0.000 0.197 292 L C 1.361 178.362 176.870 0.220 0.000 1.073 292 L CA 0.479 55.339 54.840 0.033 0.000 0.800 292 L CB -0.556 41.434 42.059 -0.115 0.000 0.987 292 L HN 0.583 nan 8.230 nan 0.000 0.470 293 G N -1.068 107.821 108.800 0.148 0.000 2.352 293 G HA2 0.230 4.190 3.960 -0.000 0.000 0.302 293 G HA3 0.230 4.190 3.960 -0.000 0.000 0.302 293 G C -0.994 174.000 174.900 0.158 0.000 1.370 293 G CA -0.882 44.306 45.100 0.147 0.000 0.918 293 G HN 0.011 nan 8.290 nan 0.000 0.610 294 L N -0.181 121.117 121.223 0.125 0.000 3.523 294 L HA -0.199 4.141 4.340 -0.000 0.000 0.668 294 L C 1.385 178.376 176.870 0.202 0.000 1.211 294 L CA 1.132 56.044 54.840 0.120 0.000 1.096 294 L CB -1.592 40.513 42.059 0.078 0.000 1.617 294 L HN 1.738 nan 8.230 nan 0.000 0.873 295 S N -1.702 114.122 115.700 0.207 0.000 3.364 295 S HA 0.523 4.993 4.470 -0.000 0.000 0.257 295 S C 1.428 176.155 174.600 0.211 0.000 1.098 295 S CA 0.929 59.319 58.200 0.316 0.000 0.888 295 S CB 0.894 64.302 63.200 0.346 0.000 0.925 295 S HN 1.682 nan 8.310 nan 0.000 0.442 296 G N 3.544 112.428 108.800 0.140 0.000 3.099 296 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.331 296 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.331 296 G C -0.469 174.495 174.900 0.108 0.000 1.216 296 G CA 0.946 46.101 45.100 0.092 0.000 0.977 296 G HN 0.845 nan 8.290 nan 0.000 0.600 297 K N 0.700 121.178 120.400 0.130 0.000 2.318 297 K HA 0.675 4.995 4.320 -0.000 0.000 0.249 297 K C -0.267 176.494 176.600 0.268 0.000 0.942 297 K CA -0.335 56.055 56.287 0.171 0.000 0.808 297 K CB 1.747 34.330 32.500 0.138 0.000 1.189 297 K HN 0.623 nan 8.250 nan 0.000 0.428 298 S N 2.761 118.618 115.700 0.262 0.000 2.510 298 S HA 0.156 4.626 4.470 -0.000 0.000 0.279 298 S C -1.451 173.191 174.600 0.070 0.000 1.284 298 S CA -1.042 57.347 58.200 0.315 0.000 1.059 298 S CB 0.327 63.735 63.200 0.346 0.000 0.901 298 S HN 0.362 nan 8.310 nan 0.000 0.491 299 P HA 0.087 nan 4.420 nan 0.000 0.249 299 P C -0.120 176.791 177.300 -0.649 0.000 1.229 299 P CA 0.478 63.030 63.100 -0.914 0.000 0.788 299 P CB -0.174 30.756 31.700 -1.283 0.000 1.072 300 Y N -0.144 120.115 120.300 -0.067 0.000 2.467 300 Y HA 0.114 4.664 4.550 -0.000 0.000 0.250 300 Y C 1.818 177.747 175.900 0.048 0.000 1.155 300 Y CA -0.421 57.691 58.100 0.020 0.000 1.249 300 Y CB -0.070 38.512 38.460 0.203 0.000 1.146 300 Y HN -0.042 nan 8.280 nan 0.000 0.524 301 S N -0.140 115.638 115.700 0.129 0.000 2.612 301 S HA -0.046 4.424 4.470 -0.000 0.000 0.253 301 S C 1.727 176.336 174.600 0.016 0.000 1.346 301 S CA 0.017 58.267 58.200 0.084 0.000 0.976 301 S CB 0.908 64.141 63.200 0.055 0.000 0.949 301 S HN 0.385 nan 8.310 nan 0.000 0.584 302 S N 1.398 117.035 115.700 -0.105 0.000 2.357 302 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 302 S C 1.411 175.819 174.600 -0.321 0.000 1.031 302 S CA 1.177 59.125 58.200 -0.419 0.000 0.982 302 S CB -1.195 61.446 63.200 -0.932 0.000 0.853 302 S HN 0.763 nan 8.310 nan 0.000 0.458 303 N N 2.835 121.417 118.700 -0.197 0.000 2.309 303 N HA 0.205 4.945 4.740 -0.000 0.000 0.182 303 N C 1.858 177.343 175.510 -0.040 0.000 1.018 303 N CA 1.151 54.132 53.050 -0.114 0.000 0.876 303 N CB -0.750 37.705 38.487 -0.055 0.000 0.972 303 N HN 0.599 nan 8.380 nan 0.000 0.434 304 A N 0.056 122.862 122.820 -0.024 0.000 1.865 304 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 304 A C 1.352 178.901 177.584 -0.058 0.000 1.191 304 A CA 1.375 53.381 52.037 -0.051 0.000 0.623 304 A CB -0.460 18.440 19.000 -0.167 0.000 0.826 304 A HN 0.186 nan 8.150 nan 0.000 0.444 305 V N 0.088 119.994 119.914 -0.014 0.000 2.446 305 V HA 0.499 4.619 4.120 -0.000 0.000 0.257 305 V C 1.217 177.394 176.094 0.138 0.000 1.036 305 V CA 0.295 62.630 62.300 0.058 0.000 1.196 305 V CB -0.009 31.840 31.823 0.043 0.000 1.446 305 V HN 0.482 nan 8.190 nan 0.000 0.558 306 G N 1.256 110.082 108.800 0.044 0.000 2.422 306 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 306 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 306 G C 1.198 176.155 174.900 0.095 0.000 1.140 306 G CA 0.868 45.973 45.100 0.008 0.000 0.775 306 G HN 0.676 nan 8.290 nan 0.000 0.545 307 H N 0.091 119.264 119.070 0.171 0.000 2.299 307 H HA -0.007 4.549 4.556 -0.000 0.000 0.302 307 H C 2.877 178.410 175.328 0.341 0.000 1.078 307 H CA 1.220 57.366 56.048 0.164 0.000 1.323 307 H CB -0.575 29.169 29.762 -0.029 0.000 1.381 307 H HN 0.150 nan 8.280 nan 0.000 0.498 308 V N 1.441 121.674 119.914 0.531 0.000 2.219 308 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 308 V C 2.364 178.555 176.094 0.162 0.000 1.053 308 V CA 2.151 64.631 62.300 0.300 0.000 1.009 308 V CB -0.971 31.075 31.823 0.372 0.000 0.636 308 V HN 0.205 nan 8.190 nan 0.000 0.445 309 F N 1.565 121.578 119.950 0.105 0.000 2.045 309 F HA -0.335 4.192 4.527 -0.000 0.000 0.297 309 F C 2.404 178.247 175.800 0.072 0.000 1.114 309 F CA 2.588 60.630 58.000 0.070 0.000 1.207 309 F CB -0.481 38.603 39.000 0.140 0.000 0.964 309 F HN 0.221 nan 8.300 nan 0.000 0.486 310 N N 0.461 119.440 118.700 0.465 0.000 2.061 310 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 310 N C 1.767 177.447 175.510 0.285 0.000 1.030 310 N CA 1.614 54.943 53.050 0.464 0.000 0.856 310 N CB -0.909 37.854 38.487 0.460 0.000 1.023 310 N HN 0.358 nan 8.380 nan 0.000 0.424 311 L N 1.025 122.341 121.223 0.155 0.000 1.994 311 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 311 L C 1.964 178.645 176.870 -0.315 0.000 1.071 311 L CA 1.256 56.097 54.840 0.002 0.000 0.745 311 L CB -0.706 41.240 42.059 -0.187 0.000 0.892 311 L HN 0.105 nan 8.230 nan 0.000 0.431 312 I N -0.554 119.626 120.570 -0.649 0.000 2.091 312 I HA -0.431 3.739 4.170 -0.000 0.000 0.240 312 I C 2.462 178.092 176.117 -0.812 0.000 1.046 312 I CA 1.893 62.565 61.300 -1.046 0.000 1.306 312 I CB -0.639 36.690 38.000 -1.119 0.000 1.018 312 I HN 0.417 nan 8.210 nan 0.000 0.404 313 H N -0.820 117.843 119.070 -0.678 0.000 2.462 313 H HA -0.035 4.521 4.556 -0.000 0.000 0.292 313 H C 2.273 177.186 175.328 -0.692 0.000 1.049 313 H CA 1.146 56.654 56.048 -0.899 0.000 1.334 313 H CB -0.353 28.460 29.762 -1.582 0.000 1.404 313 H HN 0.357 nan 8.280 nan 0.000 0.544 314 F N 0.530 120.345 119.950 -0.225 0.000 2.134 314 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 314 F C 2.600 178.491 175.800 0.152 0.000 1.097 314 F CA 0.662 58.726 58.000 0.106 0.000 1.264 314 F CB -0.250 38.878 39.000 0.212 0.000 1.001 314 F HN -0.099 nan 8.300 nan 0.000 0.479 315 V N -0.043 119.991 119.914 0.199 0.000 2.295 315 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 315 V C 2.696 178.894 176.094 0.172 0.000 1.049 315 V CA 1.961 64.360 62.300 0.164 0.000 1.024 315 V CB -1.567 30.350 31.823 0.157 0.000 0.648 315 V HN 0.507 nan 8.190 nan 0.000 0.447 316 G N -0.572 108.261 108.800 0.055 0.000 2.599 316 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 316 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 316 G C 1.749 176.704 174.900 0.091 0.000 1.193 316 G CA 1.675 46.803 45.100 0.046 0.000 0.778 316 G HN 0.545 nan 8.290 nan 0.000 0.589 317 C N -1.003 118.353 119.300 0.093 0.000 2.413 317 C HA -0.065 4.395 4.460 -0.000 0.000 0.277 317 C C 2.428 177.526 174.990 0.181 0.000 1.265 317 C CA 0.732 59.832 59.018 0.138 0.000 1.752 317 C CB -1.318 26.571 27.740 0.248 0.000 1.998 317 C HN 0.546 nan 8.230 nan 0.000 0.489 318 Y N 0.600 120.949 120.300 0.083 0.000 2.315 318 Y HA -0.143 4.407 4.550 -0.000 0.000 0.288 318 Y C 2.236 178.068 175.900 -0.113 0.000 1.154 318 Y CA 1.433 59.455 58.100 -0.130 0.000 1.229 318 Y CB -0.185 38.117 38.460 -0.262 0.000 0.980 318 Y HN 0.268 nan 8.280 nan 0.000 0.540 319 M N -0.746 119.024 119.600 0.283 0.000 2.453 319 M HA 0.188 4.668 4.480 -0.000 0.000 0.239 319 M C 1.439 177.892 176.300 0.255 0.000 1.151 319 M CA 0.763 56.292 55.300 0.383 0.000 0.989 319 M CB 0.391 33.223 32.600 0.386 0.000 1.548 319 M HN 0.419 nan 8.290 nan 0.000 0.479 320 G N -0.261 108.607 108.800 0.113 0.000 2.184 320 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 320 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 320 G C 0.139 175.065 174.900 0.043 0.000 0.975 320 G CA -0.210 44.935 45.100 0.074 0.000 0.642 320 G HN 0.457 nan 8.290 nan 0.000 0.536 321 Q N 0.834 120.665 119.800 0.051 0.000 2.317 321 Q HA 0.220 4.560 4.340 -0.000 0.000 0.286 321 Q C 2.032 178.012 176.000 -0.034 0.000 1.198 321 Q CA 0.725 56.537 55.803 0.016 0.000 0.973 321 Q CB 0.705 29.457 28.738 0.024 0.000 1.207 321 Q HN 0.408 nan 8.270 nan 0.000 0.416 322 V N 3.180 123.075 119.914 -0.032 0.000 2.282 322 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 322 V C 2.434 178.488 176.094 -0.067 0.000 1.057 322 V CA 2.134 64.397 62.300 -0.060 0.000 1.032 322 V CB -0.628 31.201 31.823 0.010 0.000 0.645 322 V HN 0.710 nan 8.190 nan 0.000 0.447 323 R N 1.592 122.066 120.500 -0.043 0.000 2.122 323 R HA -0.225 4.115 4.340 -0.000 0.000 0.236 323 R C 2.505 178.722 176.300 -0.139 0.000 1.129 323 R CA 2.859 58.923 56.100 -0.059 0.000 0.925 323 R CB -1.062 29.219 30.300 -0.032 0.000 0.850 323 R HN 0.695 nan 8.270 nan 0.000 0.431 324 S N 0.938 116.543 115.700 -0.158 0.000 2.423 324 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 324 S C 2.114 176.547 174.600 -0.278 0.000 1.014 324 S CA 0.841 58.835 58.200 -0.343 0.000 0.965 324 S CB -0.495 62.637 63.200 -0.114 0.000 0.785 324 S HN 0.289 nan 8.310 nan 0.000 0.495 325 L N 3.408 124.523 121.223 -0.181 0.000 2.081 325 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 325 L C 0.727 177.549 176.870 -0.081 0.000 1.080 325 L CA 1.936 56.664 54.840 -0.185 0.000 0.754 325 L CB -1.029 40.779 42.059 -0.417 0.000 0.893 325 L HN 0.715 nan 8.230 nan 0.000 0.433 326 N N -1.569 117.106 118.700 -0.042 0.000 2.553 326 N HA 0.436 5.176 4.740 -0.000 0.000 0.298 326 N C -0.403 175.138 175.510 0.052 0.000 1.596 326 N CA 0.231 53.328 53.050 0.078 0.000 0.910 326 N CB 0.160 38.766 38.487 0.198 0.000 1.336 326 N HN 0.177 nan 8.380 nan 0.000 0.497 327 A N 0.200 123.041 122.820 0.035 0.000 2.279 327 A HA 0.667 4.987 4.320 -0.000 0.000 0.303 327 A C 0.505 178.232 177.584 0.238 0.000 1.108 327 A CA -0.467 51.609 52.037 0.065 0.000 0.830 327 A CB 0.267 19.181 19.000 -0.143 0.000 1.106 327 A HN 0.450 nan 8.150 nan 0.000 0.493 328 T N -0.681 113.965 114.554 0.154 0.000 2.832 328 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 328 T C -0.047 174.653 174.700 -0.000 0.000 0.968 328 T CA -0.212 61.916 62.100 0.047 0.000 1.107 328 T CB 0.595 69.464 68.868 0.001 0.000 0.916 328 T HN 1.571 nan 8.240 nan 0.000 0.517 329 V N 6.383 126.084 119.914 -0.354 0.000 2.461 329 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 329 V C 0.178 176.087 176.094 -0.310 0.000 1.047 329 V CA -1.170 60.733 62.300 -0.662 0.000 0.955 329 V CB -0.126 30.806 31.823 -1.484 0.000 0.988 329 V HN 0.847 nan 8.190 nan 0.000 0.471 330 I N 7.395 127.855 120.570 -0.183 0.000 2.691 330 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 330 I C 1.557 177.598 176.117 -0.125 0.000 1.143 330 I CA 1.039 62.253 61.300 -0.143 0.000 1.364 330 I CB -0.436 37.487 38.000 -0.128 0.000 1.435 330 I HN 0.855 nan 8.210 nan 0.000 0.551 331 A N 6.408 129.174 122.820 -0.091 0.000 1.968 331 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 331 A C 2.373 179.951 177.584 -0.010 0.000 1.169 331 A CA 1.370 53.388 52.037 -0.032 0.000 0.638 331 A CB -0.127 18.874 19.000 0.002 0.000 0.812 331 A HN 0.731 nan 8.150 nan 0.000 0.446 332 A N -0.702 122.095 122.820 -0.038 0.000 1.883 332 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 332 A C 1.466 179.021 177.584 -0.048 0.000 1.186 332 A CA 1.380 53.397 52.037 -0.033 0.000 0.624 332 A CB -1.245 17.725 19.000 -0.049 0.000 0.822 332 A HN 0.582 nan 8.150 nan 0.000 0.444 333 C N 1.081 120.293 119.300 -0.146 0.000 2.645 333 C HA 0.524 4.984 4.460 -0.000 0.000 0.451 333 C C 1.364 176.343 174.990 -0.018 0.000 1.018 333 C CA -0.778 58.044 59.018 -0.327 0.000 1.180 333 C CB -2.364 24.924 27.740 -0.754 0.000 1.563 333 C HN 0.803 nan 8.230 nan 0.000 0.551 334 A N 4.036 126.932 122.820 0.126 0.000 1.633 334 A HA -0.167 4.153 4.320 -0.000 0.000 0.242 334 A C -0.931 176.736 177.584 0.139 0.000 1.141 334 A CA 0.373 52.502 52.037 0.154 0.000 0.839 334 A CB -0.522 18.559 19.000 0.136 0.000 1.116 334 A HN 0.637 nan 8.150 nan 0.000 0.290 335 P HA -0.148 nan 4.420 nan 0.000 0.215 335 P C 1.437 178.682 177.300 -0.091 0.000 1.157 335 P CA 1.357 64.451 63.100 -0.010 0.000 0.859 335 P CB -0.108 31.407 31.700 -0.309 0.000 0.786 336 H N -0.367 118.774 119.070 0.120 0.000 2.394 336 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 336 H C 1.929 177.295 175.328 0.065 0.000 1.113 336 H CA 1.579 57.729 56.048 0.171 0.000 1.277 336 H CB -0.151 29.719 29.762 0.178 0.000 1.370 336 H HN 0.317 nan 8.280 nan 0.000 0.506 337 E N -0.415 119.891 120.200 0.178 0.000 2.122 337 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 337 E C 2.185 178.844 176.600 0.098 0.000 0.977 337 E CA 0.100 56.590 56.400 0.150 0.000 0.820 337 E CB 0.315 30.105 29.700 0.150 0.000 0.770 337 E HN 0.215 nan 8.360 nan 0.000 0.462 338 M N 0.598 120.226 119.600 0.047 0.000 2.086 338 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 338 M C 2.624 178.856 176.300 -0.113 0.000 1.067 338 M CA 1.590 56.938 55.300 0.079 0.000 1.116 338 M CB -1.485 31.261 32.600 0.243 0.000 1.348 338 M HN 0.097 nan 8.290 nan 0.000 0.407 339 S N 0.363 115.664 115.700 -0.664 0.000 2.423 339 S HA -0.108 4.362 4.470 -0.000 0.000 0.238 339 S C 1.938 176.423 174.600 -0.191 0.000 1.028 339 S CA 1.574 59.175 58.200 -0.999 0.000 1.000 339 S CB -1.259 61.183 63.200 -1.262 0.000 0.797 339 S HN 0.267 nan 8.310 nan 0.000 0.487 340 V N 1.718 121.620 119.914 -0.020 0.000 2.239 340 V HA -0.066 4.054 4.120 -0.000 0.000 0.242 340 V C 2.451 178.622 176.094 0.129 0.000 1.038 340 V CA 1.625 63.988 62.300 0.105 0.000 1.002 340 V CB -1.030 30.910 31.823 0.196 0.000 0.641 340 V HN 0.512 nan 8.190 nan 0.000 0.449 341 L N 1.670 123.021 121.223 0.215 0.000 2.081 341 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 341 L C 2.298 179.265 176.870 0.162 0.000 1.080 341 L CA 2.460 57.473 54.840 0.289 0.000 0.754 341 L CB -1.391 40.859 42.059 0.319 0.000 0.893 341 L HN 0.317 nan 8.230 nan 0.000 0.433 342 G N -1.018 107.849 108.800 0.110 0.000 2.469 342 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.219 342 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.219 342 G C 1.526 176.373 174.900 -0.089 0.000 1.150 342 G CA 0.758 45.925 45.100 0.112 0.000 0.763 342 G HN 0.629 nan 8.290 nan 0.000 0.561 343 G N -0.137 108.543 108.800 -0.200 0.000 2.446 343 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 343 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 343 G C 1.609 175.868 174.900 -1.068 0.000 1.168 343 G CA 1.028 45.663 45.100 -0.776 0.000 0.771 343 G HN 0.485 nan 8.290 nan 0.000 0.551 344 Y N -0.122 119.860 120.300 -0.529 0.000 2.114 344 Y HA -0.057 4.493 4.550 -0.000 0.000 0.284 344 Y C 2.818 178.602 175.900 -0.193 0.000 1.143 344 Y CA 0.508 58.449 58.100 -0.265 0.000 1.135 344 Y CB -0.337 38.124 38.460 0.002 0.000 0.980 344 Y HN 0.048 nan 8.280 nan 0.000 0.499 345 L N -0.138 121.119 121.223 0.057 0.000 1.990 345 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 345 L C 2.659 179.491 176.870 -0.064 0.000 1.072 345 L CA 2.135 57.012 54.840 0.062 0.000 0.755 345 L CB -1.684 40.510 42.059 0.226 0.000 0.889 345 L HN 0.318 nan 8.230 nan 0.000 0.432 346 G N -1.261 107.380 108.800 -0.265 0.000 2.476 346 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.218 346 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.218 346 G C 1.540 176.111 174.900 -0.549 0.000 1.164 346 G CA 0.926 45.731 45.100 -0.491 0.000 0.768 346 G HN 0.511 nan 8.290 nan 0.000 0.560 347 E N 0.179 119.926 120.200 -0.755 0.000 2.097 347 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 347 E C 2.311 178.901 176.600 -0.017 0.000 1.000 347 E CA 1.584 57.880 56.400 -0.175 0.000 0.804 347 E CB -0.151 29.570 29.700 0.034 0.000 0.740 347 E HN 0.440 nan 8.360 nan 0.000 0.454 348 E N -0.186 119.924 120.200 -0.150 0.000 2.072 348 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 348 E C 1.579 177.965 176.600 -0.357 0.000 0.985 348 E CA 1.467 57.695 56.400 -0.287 0.000 0.801 348 E CB -0.340 29.064 29.700 -0.493 0.000 0.750 348 E HN 0.394 nan 8.360 nan 0.000 0.452 349 F N -1.024 118.928 119.950 0.003 0.000 2.569 349 F HA 0.164 4.691 4.527 -0.000 0.000 0.295 349 F C 0.709 176.552 175.800 0.071 0.000 1.115 349 F CA -0.318 57.672 58.000 -0.015 0.000 1.450 349 F CB 0.068 39.014 39.000 -0.090 0.000 1.107 349 F HN -0.083 nan 8.300 nan 0.000 0.563 350 F N 1.102 121.146 119.950 0.157 0.000 2.472 350 F HA 0.446 4.973 4.527 -0.000 0.000 0.364 350 F C 1.073 176.945 175.800 0.120 0.000 1.090 350 F CA -0.178 57.920 58.000 0.164 0.000 1.188 350 F CB 0.539 39.699 39.000 0.267 0.000 1.105 350 F HN 0.147 nan 8.300 nan 0.000 0.536 351 G N 4.343 112.831 108.800 -0.521 0.000 2.221 351 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.265 351 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.265 351 G C -0.227 174.628 174.900 -0.075 0.000 1.041 351 G CA 0.495 45.355 45.100 -0.400 0.000 0.807 351 G HN 0.891 nan 8.290 nan 0.000 0.502 352 K N -0.764 119.626 120.400 -0.017 0.000 2.557 352 K HA 0.636 4.956 4.320 -0.000 0.000 0.261 352 K C -0.015 176.579 176.600 -0.010 0.000 0.932 352 K CA -0.193 56.113 56.287 0.033 0.000 0.829 352 K CB 1.289 33.811 32.500 0.038 0.000 1.358 352 K HN 0.797 nan 8.250 nan 0.000 0.430 353 G N 0.283 109.032 108.800 -0.086 0.000 2.725 353 G HA2 0.502 4.462 3.960 -0.000 0.000 0.288 353 G HA3 0.502 4.462 3.960 -0.000 0.000 0.288 353 G C -1.224 173.220 174.900 -0.760 0.000 1.399 353 G CA -0.748 44.087 45.100 -0.443 0.000 0.859 353 G HN 0.487 nan 8.290 nan 0.000 0.479 354 T N -0.987 113.074 114.554 -0.823 0.000 2.874 354 T HA 0.677 5.027 4.350 -0.000 0.000 0.321 354 T C -0.870 173.459 174.700 -0.618 0.000 1.075 354 T CA -0.548 61.221 62.100 -0.550 0.000 0.966 354 T CB -0.087 68.647 68.868 -0.223 0.000 1.001 354 T HN 0.233 nan 8.240 nan 0.000 0.476 355 F N 1.843 121.811 119.950 0.031 0.000 2.458 355 F HA 0.662 5.189 4.527 -0.000 0.000 0.330 355 F C 0.590 176.421 175.800 0.052 0.000 1.082 355 F CA -1.006 57.012 58.000 0.030 0.000 0.995 355 F CB 1.736 40.748 39.000 0.020 0.000 1.170 355 F HN 0.663 nan 8.300 nan 0.000 0.478 356 E N 0.740 121.081 120.200 0.235 0.000 2.343 356 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 356 E C -1.297 175.371 176.600 0.114 0.000 0.910 356 E CA -1.303 55.216 56.400 0.197 0.000 0.757 356 E CB 1.582 31.384 29.700 0.170 0.000 1.218 356 E HN 0.466 nan 8.360 nan 0.000 0.435 357 R N 1.200 121.724 120.500 0.040 0.000 2.679 357 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 357 R C 0.477 176.653 176.300 -0.207 0.000 1.044 357 R CA -0.076 55.871 56.100 -0.256 0.000 1.105 357 R CB 0.498 30.363 30.300 -0.725 0.000 0.989 357 R HN 0.547 nan 8.270 nan 0.000 0.447 358 R N 1.187 121.458 120.500 -0.381 0.000 2.646 358 R HA 0.176 4.516 4.340 -0.000 0.000 0.226 358 R C -0.458 175.397 176.300 -0.743 0.000 0.928 358 R CA 0.447 56.279 56.100 -0.446 0.000 1.010 358 R CB 0.583 30.564 30.300 -0.532 0.000 1.516 358 R HN 0.367 nan 8.270 nan 0.000 0.621 359 F N 0.296 119.883 119.950 -0.605 0.000 2.508 359 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 359 F C -0.169 175.075 175.800 -0.928 0.000 1.090 359 F CA -0.852 56.853 58.000 -0.492 0.000 0.945 359 F CB 1.326 40.162 39.000 -0.272 0.000 1.156 359 F HN -0.284 nan 8.300 nan 0.000 0.463 360 F N 0.442 120.457 119.950 0.108 0.000 2.613 360 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 360 F C 1.065 176.893 175.800 0.046 0.000 1.075 360 F CA -1.156 56.868 58.000 0.041 0.000 0.945 360 F CB 1.779 40.780 39.000 0.002 0.000 1.310 360 F HN 0.317 nan 8.300 nan 0.000 0.467 361 R N 0.325 120.959 120.500 0.224 0.000 2.115 361 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 361 R C -0.685 175.685 176.300 0.116 0.000 1.111 361 R CA 1.444 57.619 56.100 0.126 0.000 0.976 361 R CB -0.356 29.998 30.300 0.090 0.000 0.870 361 R HN 0.752 nan 8.270 nan 0.000 0.445 362 D N -1.326 119.156 120.400 0.137 0.000 2.745 362 D HA -0.063 4.577 4.640 -0.000 0.000 0.221 362 D C 0.424 176.756 176.300 0.053 0.000 1.237 362 D CA -0.458 53.592 54.000 0.083 0.000 0.781 362 D CB 0.758 41.588 40.800 0.051 0.000 1.575 362 D HN 0.038 nan 8.370 nan 0.000 0.482 363 E N 2.260 122.480 120.200 0.034 0.000 2.217 363 E HA -0.371 3.979 4.350 -0.000 0.000 0.219 363 E C 0.980 177.551 176.600 -0.048 0.000 1.070 363 E CA 1.545 57.941 56.400 -0.005 0.000 0.889 363 E CB -0.517 29.184 29.700 0.002 0.000 0.768 363 E HN 0.567 nan 8.360 nan 0.000 0.465 364 K N 0.826 121.209 120.400 -0.029 0.000 2.057 364 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 364 K C 2.360 178.919 176.600 -0.068 0.000 1.049 364 K CA 1.544 57.808 56.287 -0.039 0.000 0.931 364 K CB -0.202 32.289 32.500 -0.015 0.000 0.714 364 K HN 0.253 nan 8.250 nan 0.000 0.440 365 E N 1.283 121.449 120.200 -0.058 0.000 2.110 365 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 365 E C 2.041 178.442 176.600 -0.331 0.000 0.988 365 E CA 0.705 57.059 56.400 -0.077 0.000 0.804 365 E CB 0.004 29.736 29.700 0.055 0.000 0.745 365 E HN 0.277 nan 8.360 nan 0.000 0.458 366 L N 0.649 121.561 121.223 -0.518 0.000 2.056 366 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 366 L C 2.405 179.025 176.870 -0.415 0.000 1.078 366 L CA 1.164 55.448 54.840 -0.926 0.000 0.749 366 L CB -0.187 41.544 42.059 -0.546 0.000 0.901 366 L HN 0.162 nan 8.230 nan 0.000 0.433 367 Q N 0.338 120.007 119.800 -0.218 0.000 2.045 367 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 367 Q C 1.973 177.914 176.000 -0.098 0.000 0.991 367 Q CA 2.267 57.998 55.803 -0.120 0.000 0.851 367 Q CB -0.559 28.132 28.738 -0.077 0.000 0.911 367 Q HN 0.659 nan 8.270 nan 0.000 0.418 368 E N -0.007 120.141 120.200 -0.086 0.000 2.065 368 E HA -0.250 4.100 4.350 -0.000 0.000 0.201 368 E C 1.895 178.490 176.600 -0.008 0.000 1.016 368 E CA 1.504 57.881 56.400 -0.038 0.000 0.818 368 E CB -0.417 29.275 29.700 -0.013 0.000 0.749 368 E HN 0.307 nan 8.360 nan 0.000 0.453 369 Y N 1.932 122.133 120.300 -0.165 0.000 2.030 369 Y HA -0.321 4.229 4.550 -0.000 0.000 0.272 369 Y C 1.952 177.816 175.900 -0.060 0.000 1.185 369 Y CA 2.184 60.227 58.100 -0.095 0.000 1.120 369 Y CB -0.349 38.025 38.460 -0.144 0.000 0.955 369 Y HN 0.038 nan 8.280 nan 0.000 0.495 370 E N -0.230 119.866 120.200 -0.174 0.000 2.273 370 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 370 E C 2.158 178.644 176.600 -0.191 0.000 1.002 370 E CA 0.624 56.884 56.400 -0.234 0.000 0.828 370 E CB -0.278 29.355 29.700 -0.111 0.000 0.747 370 E HN 0.613 nan 8.360 nan 0.000 0.491 371 A N 1.389 124.128 122.820 -0.135 0.000 1.823 371 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 371 A C 2.397 179.919 177.584 -0.104 0.000 1.225 371 A CA 1.332 53.312 52.037 -0.095 0.000 0.604 371 A CB -0.927 18.038 19.000 -0.059 0.000 0.878 371 A HN 0.288 nan 8.150 nan 0.000 0.450 372 A N -0.439 122.328 122.820 -0.089 0.000 1.908 372 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 372 A C 1.889 179.408 177.584 -0.107 0.000 1.181 372 A CA 2.328 54.325 52.037 -0.068 0.000 0.627 372 A CB -0.640 18.349 19.000 -0.018 0.000 0.818 372 A HN 0.565 nan 8.150 nan 0.000 0.445 373 E N -0.183 119.883 120.200 -0.222 0.000 2.396 373 E HA -0.118 4.232 4.350 -0.000 0.000 0.200 373 E C 1.551 178.050 176.600 -0.167 0.000 1.023 373 E CA 0.840 57.082 56.400 -0.263 0.000 0.857 373 E CB -0.315 29.014 29.700 -0.619 0.000 0.775 373 E HN 0.691 nan 8.360 nan 0.000 0.525 374 L N -0.423 120.717 121.223 -0.137 0.000 2.187 374 L HA 0.065 4.405 4.340 -0.000 0.000 0.197 374 L C 1.575 178.410 176.870 -0.058 0.000 1.090 374 L CA 0.711 55.497 54.840 -0.090 0.000 0.781 374 L CB -1.204 40.806 42.059 -0.082 0.000 0.956 374 L HN 0.162 nan 8.230 nan 0.000 0.463 399 T N 0.877 115.446 114.554 0.025 0.000 0.646 399 T HA -0.265 4.085 4.350 -0.000 0.000 0.762 399 T C -0.276 174.441 174.700 0.029 0.000 0.991 399 T CA 1.105 63.219 62.100 0.024 0.000 4.018 399 T CB -0.394 68.487 68.868 0.022 0.000 2.269 399 T HN 0.481 nan 8.240 nan 0.000 0.391 400 R N 3.281 123.799 120.500 0.029 0.000 2.401 400 R HA 0.503 4.843 4.340 -0.000 0.000 0.299 400 R C -0.092 176.269 176.300 0.101 0.000 1.064 400 R CA 0.496 56.628 56.100 0.053 0.000 1.000 400 R CB 0.246 30.565 30.300 0.031 0.000 0.973 400 R HN 0.908 nan 8.270 nan 0.000 0.438 401 S N 3.279 119.060 115.700 0.135 0.000 2.580 401 S HA 0.230 4.700 4.470 -0.000 0.000 0.281 401 S C -2.675 171.894 174.600 -0.051 0.000 1.129 401 S CA -1.204 57.042 58.200 0.077 0.000 0.862 401 S CB 2.081 65.298 63.200 0.027 0.000 1.090 401 S HN 0.372 nan 8.310 nan 0.000 0.451 402 P HA -0.075 nan 4.420 nan 0.000 0.214 402 P C 1.102 178.378 177.300 -0.040 0.000 1.163 402 P CA 1.653 64.469 63.100 -0.472 0.000 0.883 402 P CB -0.020 31.397 31.700 -0.473 0.000 0.788 403 E N -0.282 119.886 120.200 -0.053 0.000 2.114 403 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 403 E C 2.069 178.685 176.600 0.026 0.000 1.008 403 E CA 1.967 58.359 56.400 -0.014 0.000 0.810 403 E CB -1.262 28.425 29.700 -0.022 0.000 0.739 403 E HN 0.207 nan 8.360 nan 0.000 0.456 404 A N 0.254 123.089 122.820 0.025 0.000 1.874 404 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 404 A C 2.502 180.111 177.584 0.041 0.000 1.189 404 A CA 1.153 53.208 52.037 0.029 0.000 0.615 404 A CB -0.638 18.382 19.000 0.033 0.000 0.830 404 A HN 0.141 nan 8.150 nan 0.000 0.443 405 V N -1.056 118.921 119.914 0.105 0.000 2.332 405 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 405 V C 2.356 178.486 176.094 0.060 0.000 1.055 405 V CA 2.229 64.624 62.300 0.159 0.000 1.038 405 V CB -1.029 31.007 31.823 0.356 0.000 0.651 405 V HN 0.708 nan 8.190 nan 0.000 0.450 406 Y N 2.207 122.407 120.300 -0.168 0.000 2.114 406 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 406 Y C 2.863 178.549 175.900 -0.358 0.000 1.143 406 Y CA 2.342 60.101 58.100 -0.569 0.000 1.135 406 Y CB -0.750 37.207 38.460 -0.838 0.000 0.980 406 Y HN 0.440 nan 8.280 nan 0.000 0.499 407 T N -1.514 112.898 114.554 -0.237 0.000 2.929 407 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 407 T C 2.012 176.560 174.700 -0.253 0.000 1.085 407 T CA 1.366 63.310 62.100 -0.259 0.000 1.125 407 T CB -0.407 68.409 68.868 -0.086 0.000 0.874 407 T HN 0.361 nan 8.240 nan 0.000 0.494 408 R N 0.441 120.816 120.500 -0.209 0.000 2.090 408 R HA 0.178 4.518 4.340 -0.000 0.000 0.228 408 R C 2.418 178.537 176.300 -0.302 0.000 1.110 408 R CA 0.954 56.958 56.100 -0.160 0.000 0.973 408 R CB -0.333 29.933 30.300 -0.058 0.000 0.869 408 R HN 0.433 nan 8.270 nan 0.000 0.440 409 I N 0.536 120.784 120.570 -0.536 0.000 2.226 409 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 409 I C 2.193 178.027 176.117 -0.472 0.000 1.100 409 I CA 0.966 61.812 61.300 -0.756 0.000 1.374 409 I CB -0.097 37.450 38.000 -0.755 0.000 1.057 409 I HN 0.216 nan 8.210 nan 0.000 0.413 410 M N -0.343 118.942 119.600 -0.526 0.000 2.086 410 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 410 M C 2.351 178.525 176.300 -0.209 0.000 1.067 410 M CA 1.894 56.962 55.300 -0.387 0.000 1.116 410 M CB -1.016 31.309 32.600 -0.457 0.000 1.348 410 M HN 0.247 nan 8.290 nan 0.000 0.407 411 M N 0.170 119.664 119.600 -0.177 0.000 2.706 411 M HA -0.186 4.294 4.480 -0.000 0.000 0.253 411 M C 0.115 176.389 176.300 -0.043 0.000 1.063 411 M CA 1.056 56.301 55.300 -0.092 0.000 1.067 411 M CB -0.649 31.909 32.600 -0.071 0.000 1.423 411 M HN 0.267 nan 8.290 nan 0.000 0.530 412 N N -0.934 117.745 118.700 -0.035 0.000 2.197 412 N HA 0.247 4.987 4.740 -0.000 0.000 0.228 412 N C 0.701 176.236 175.510 0.042 0.000 1.212 412 N CA 0.594 53.668 53.050 0.041 0.000 0.883 412 N CB 1.097 39.670 38.487 0.144 0.000 1.107 412 N HN 0.308 nan 8.380 nan 0.000 0.519 413 G N 0.263 109.055 108.800 -0.013 0.000 2.162 413 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.260 413 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.260 413 G C 0.809 175.716 174.900 0.012 0.000 0.976 413 G CA 0.387 45.484 45.100 -0.005 0.000 0.655 413 G HN 0.948 nan 8.290 nan 0.000 0.533 414 G N -1.187 107.624 108.800 0.018 0.000 2.165 414 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.226 414 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.226 414 G C -0.008 174.995 174.900 0.171 0.000 1.035 414 G CA 1.103 46.240 45.100 0.061 0.000 0.744 414 G HN 1.421 nan 8.290 nan 0.000 0.501 415 R N -0.471 120.162 120.500 0.221 0.000 2.621 415 R HA 0.671 5.011 4.340 -0.000 0.000 0.292 415 R C 0.288 176.770 176.300 0.304 0.000 0.969 415 R CA -1.070 55.169 56.100 0.231 0.000 0.887 415 R CB 0.687 31.078 30.300 0.152 0.000 1.180 415 R HN 0.064 nan 8.270 nan 0.000 0.450 416 L N 3.589 124.960 121.223 0.248 0.000 2.543 416 L HA 0.033 4.373 4.340 -0.000 0.000 0.285 416 L C 0.478 177.443 176.870 0.158 0.000 1.236 416 L CA 1.057 56.028 54.840 0.218 0.000 0.871 416 L CB 0.197 42.349 42.059 0.154 0.000 1.121 416 L HN 0.533 nan 8.230 nan 0.000 0.501 417 K N 2.828 123.244 120.400 0.027 0.000 2.168 417 K HA 0.173 4.493 4.320 -0.000 0.000 0.258 417 K C 1.116 177.606 176.600 -0.183 0.000 1.010 417 K CA -0.497 55.659 56.287 -0.217 0.000 0.929 417 K CB 0.632 32.799 32.500 -0.555 0.000 0.998 417 K HN 0.410 nan 8.250 nan 0.000 0.479 418 R N 0.629 121.062 120.500 -0.111 0.000 2.105 418 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 418 R C 2.160 178.403 176.300 -0.095 0.000 1.135 418 R CA 1.943 58.006 56.100 -0.063 0.000 0.967 418 R CB -0.182 30.096 30.300 -0.038 0.000 0.861 418 R HN 0.614 nan 8.270 nan 0.000 0.442 419 S N 0.123 115.718 115.700 -0.175 0.000 2.359 419 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 419 S C 1.632 176.159 174.600 -0.121 0.000 1.039 419 S CA 1.406 59.505 58.200 -0.168 0.000 1.042 419 S CB -0.609 62.458 63.200 -0.222 0.000 0.915 419 S HN 0.408 nan 8.310 nan 0.000 0.439 420 H N 1.587 120.612 119.070 -0.075 0.000 2.252 420 H HA -0.053 4.503 4.556 -0.000 0.000 0.292 420 H C 2.292 177.555 175.328 -0.108 0.000 1.082 420 H CA 1.554 57.558 56.048 -0.073 0.000 1.229 420 H CB -1.043 28.638 29.762 -0.134 0.000 1.353 420 H HN 0.333 nan 8.280 nan 0.000 0.488 421 I N 0.670 121.281 120.570 0.068 0.000 2.118 421 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 421 I C 2.885 179.015 176.117 0.021 0.000 1.070 421 I CA 1.378 62.689 61.300 0.018 0.000 1.327 421 I CB -0.314 37.692 38.000 0.010 0.000 1.034 421 I HN 0.176 nan 8.210 nan 0.000 0.405 422 R N 0.062 120.552 120.500 -0.015 0.000 2.096 422 R HA -0.265 4.075 4.340 -0.000 0.000 0.240 422 R C 2.440 178.692 176.300 -0.081 0.000 1.139 422 R CA 1.901 57.982 56.100 -0.032 0.000 0.952 422 R CB -0.410 29.863 30.300 -0.044 0.000 0.854 422 R HN 0.222 nan 8.270 nan 0.000 0.436 423 R N 0.160 120.551 120.500 -0.181 0.000 2.070 423 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 423 R C 1.924 178.037 176.300 -0.311 0.000 1.137 423 R CA 1.716 57.583 56.100 -0.388 0.000 0.945 423 R CB -0.988 28.846 30.300 -0.777 0.000 0.845 423 R HN 0.192 nan 8.270 nan 0.000 0.430 424 Y N -0.032 120.116 120.300 -0.253 0.000 2.151 424 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 424 Y C 2.333 178.218 175.900 -0.025 0.000 1.166 424 Y CA 1.682 59.712 58.100 -0.116 0.000 1.163 424 Y CB -0.580 37.837 38.460 -0.072 0.000 0.974 424 Y HN -0.080 nan 8.280 nan 0.000 0.511 425 V N -1.608 118.403 119.914 0.162 0.000 2.307 425 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 425 V C 2.485 178.624 176.094 0.075 0.000 1.045 425 V CA 1.889 64.265 62.300 0.127 0.000 1.024 425 V CB -1.086 30.799 31.823 0.104 0.000 0.651 425 V HN 0.384 nan 8.190 nan 0.000 0.449 426 S N -0.287 115.424 115.700 0.020 0.000 2.402 426 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 426 S C 1.860 176.466 174.600 0.009 0.000 1.030 426 S CA 1.966 60.164 58.200 -0.003 0.000 1.003 426 S CB -0.192 62.975 63.200 -0.055 0.000 0.813 426 S HN 0.368 nan 8.310 nan 0.000 0.477 427 V N 1.537 121.453 119.914 0.003 0.000 2.331 427 V HA -0.042 4.078 4.120 -0.000 0.000 0.242 427 V C 2.695 178.840 176.094 0.086 0.000 1.034 427 V CA 1.738 64.053 62.300 0.024 0.000 1.027 427 V CB -0.965 30.859 31.823 0.001 0.000 0.667 427 V HN 0.729 nan 8.190 nan 0.000 0.457 428 S N 1.161 116.935 115.700 0.123 0.000 2.453 428 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 428 S C 2.031 176.722 174.600 0.151 0.000 1.005 428 S CA 1.402 59.697 58.200 0.158 0.000 0.949 428 S CB -0.454 62.857 63.200 0.186 0.000 0.774 428 S HN 0.707 nan 8.310 nan 0.000 0.510 429 S N 2.898 118.667 115.700 0.115 0.000 2.425 429 S HA -0.027 4.443 4.470 -0.000 0.000 0.225 429 S C 1.289 175.942 174.600 0.087 0.000 1.024 429 S CA 0.551 58.806 58.200 0.092 0.000 0.951 429 S CB -0.802 62.439 63.200 0.069 0.000 0.796 429 S HN 0.755 nan 8.310 nan 0.000 0.498 430 N N 1.207 119.965 118.700 0.097 0.000 2.376 430 N HA 0.102 4.842 4.740 -0.000 0.000 0.249 430 N C -0.286 175.304 175.510 0.133 0.000 1.140 430 N CA -0.474 52.629 53.050 0.088 0.000 0.870 430 N CB -0.602 37.922 38.487 0.061 0.000 1.124 430 N HN 0.652 nan 8.380 nan 0.000 0.505 431 H N 0.015 119.109 119.070 0.040 0.000 2.622 431 H HA 0.245 4.801 4.556 -0.000 0.000 0.363 431 H C -1.017 174.334 175.328 0.037 0.000 1.151 431 H CA -0.692 55.380 56.048 0.040 0.000 1.184 431 H CB 1.862 31.655 29.762 0.051 0.000 1.643 431 H HN 0.035 nan 8.280 nan 0.000 0.531 432 Q N 3.045 122.474 119.800 -0.617 0.000 2.780 432 Q HA 0.260 4.600 4.340 -0.000 0.000 0.234 432 Q C -0.595 175.243 176.000 -0.269 0.000 1.355 432 Q CA -0.271 55.314 55.803 -0.363 0.000 0.919 432 Q CB -0.678 27.866 28.738 -0.324 0.000 1.645 432 Q HN 0.589 nan 8.270 nan 0.000 0.568 433 A N 4.139 126.943 122.820 -0.028 0.000 2.561 433 A HA 0.048 4.368 4.320 -0.000 0.000 0.251 433 A C -0.092 177.527 177.584 0.059 0.000 1.062 433 A CA 0.217 52.317 52.037 0.105 0.000 0.761 433 A CB 0.135 19.201 19.000 0.110 0.000 0.986 433 A HN 0.735 nan 8.150 nan 0.000 0.510 434 R N 3.270 123.824 120.500 0.090 0.000 2.500 434 R HA 0.281 4.621 4.340 -0.000 0.000 0.275 434 R C -1.682 174.647 176.300 0.050 0.000 1.051 434 R CA -1.757 54.376 56.100 0.055 0.000 1.088 434 R CB 0.215 30.551 30.300 0.060 0.000 1.063 434 R HN 0.416 nan 8.270 nan 0.000 0.511 435 P HA -0.269 nan 4.420 nan 0.000 0.221 435 P C 0.211 177.524 177.300 0.022 0.000 1.160 435 P CA 1.682 64.794 63.100 0.022 0.000 0.933 435 P CB 0.168 31.877 31.700 0.015 0.000 0.793 436 N N -2.161 116.551 118.700 0.020 0.000 2.200 436 N HA 0.064 4.804 4.740 -0.000 0.000 0.224 436 N C 0.061 175.566 175.510 -0.007 0.000 1.179 436 N CA 0.122 53.175 53.050 0.005 0.000 0.877 436 N CB 0.114 38.594 38.487 -0.013 0.000 1.072 436 N HN 0.213 nan 8.380 nan 0.000 0.519 437 S N -0.571 115.153 115.700 0.040 0.000 2.596 437 S HA 0.186 4.656 4.470 -0.000 0.000 0.260 437 S C 1.256 175.894 174.600 0.063 0.000 1.336 437 S CA -0.345 57.905 58.200 0.083 0.000 0.993 437 S CB 0.330 63.616 63.200 0.143 0.000 0.923 437 S HN 0.020 nan 8.310 nan 0.000 0.567 438 F N 0.880 120.806 119.950 -0.039 0.000 2.171 438 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 438 F C 2.788 178.649 175.800 0.101 0.000 1.090 438 F CA 1.330 59.289 58.000 -0.068 0.000 1.293 438 F CB -1.198 37.647 39.000 -0.259 0.000 1.013 438 F HN 0.769 nan 8.300 nan 0.000 0.486 439 A N -0.099 122.881 122.820 0.267 0.000 1.859 439 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 439 A C 2.212 179.925 177.584 0.215 0.000 1.198 439 A CA 2.175 54.348 52.037 0.228 0.000 0.629 439 A CB -1.100 18.055 19.000 0.258 0.000 0.830 439 A HN 0.432 nan 8.150 nan 0.000 0.446 440 E N -1.319 118.987 120.200 0.176 0.000 2.012 440 E HA -0.241 4.109 4.350 -0.000 0.000 0.197 440 E C 1.872 178.548 176.600 0.127 0.000 1.007 440 E CA 1.537 58.011 56.400 0.122 0.000 0.816 440 E CB -0.347 29.402 29.700 0.083 0.000 0.762 440 E HN 0.577 nan 8.360 nan 0.000 0.451 441 F N 1.235 121.184 119.950 -0.003 0.000 2.111 441 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 441 F C 1.967 177.776 175.800 0.015 0.000 1.088 441 F CA 1.607 59.591 58.000 -0.027 0.000 1.243 441 F CB -0.076 38.878 39.000 -0.076 0.000 0.996 441 F HN 0.047 nan 8.300 nan 0.000 0.483 442 L N -0.288 121.171 121.223 0.394 0.000 2.044 442 L HA -0.203 4.137 4.340 -0.000 0.000 0.205 442 L C 2.208 179.182 176.870 0.173 0.000 1.075 442 L CA 1.584 56.627 54.840 0.338 0.000 0.747 442 L CB -0.915 41.338 42.059 0.323 0.000 0.903 442 L HN 0.184 nan 8.230 nan 0.000 0.435 443 N N 0.065 118.848 118.700 0.137 0.000 2.205 443 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 443 N C 1.791 177.308 175.510 0.012 0.000 1.015 443 N CA 1.272 54.377 53.050 0.092 0.000 0.862 443 N CB 0.172 38.716 38.487 0.095 0.000 0.986 443 N HN 0.076 nan 8.380 nan 0.000 0.429 444 K N -0.896 119.459 120.400 -0.075 0.000 2.166 444 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 444 K C 1.971 178.427 176.600 -0.241 0.000 1.052 444 K CA 1.389 57.588 56.287 -0.146 0.000 0.969 444 K CB -0.401 31.989 32.500 -0.183 0.000 0.761 444 K HN 0.479 nan 8.250 nan 0.000 0.459 445 T N -1.895 112.409 114.554 -0.416 0.000 2.937 445 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 445 T C 0.765 175.135 174.700 -0.551 0.000 1.051 445 T CA 0.345 62.097 62.100 -0.580 0.000 1.141 445 T CB -0.218 68.099 68.868 -0.919 0.000 0.879 445 T HN -0.043 nan 8.240 nan 0.000 0.459 446 Y N 0.409 120.677 120.300 -0.054 0.000 2.377 446 Y HA 0.663 5.213 4.550 -0.000 0.000 0.339 446 Y C 0.488 176.394 175.900 0.011 0.000 1.011 446 Y CA -1.166 56.936 58.100 0.003 0.000 1.093 446 Y CB 2.360 40.840 38.460 0.034 0.000 1.201 446 Y HN 0.012 nan 8.280 nan 0.000 0.455 447 S N 1.262 117.053 115.700 0.152 0.000 4.066 447 S HA 0.201 4.671 4.470 -0.000 0.000 0.088 447 S C -0.841 173.796 174.600 0.062 0.000 0.858 447 S CA -0.295 57.959 58.200 0.090 0.000 0.838 447 S CB -0.251 62.980 63.200 0.053 0.000 0.964 447 S HN 0.592 nan 8.310 nan 0.000 0.735 448 S N 0.000 115.742 115.700 0.069 0.000 2.498 448 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 448 S CA 0.000 58.229 58.200 0.048 0.000 1.107 448 S CB 0.000 63.221 63.200 0.034 0.000 0.593 448 S HN 0.000 nan 8.310 nan 0.000 0.517