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 3gg1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTTLIYRSQ VHPDRPPVDL DALVHRASSK NLPLGITGIL LFNGLQFFQV DATA SEQUENCE LEGTEEALES LFSEIQSDPR HRDVVELMRD YSAYRRFHGT GMRILDLRLF DATA SEQUENCE ETDGALEEIL RFSTFGVTEP VNDRMFRLLS AFIADGGRYC LPEPLQPSRW DATA SEQUENCE MMMXXXXXXA PQHLPGQPCQ FALQAIVEPA KKRVSSFEAL IRSPTGGSPV DATA SEQUENCE EMFAAIAAED RYRFDLESKA YAFALAGQLP LGKHQLAINL LPGSLYHHPD DATA SEQUENCE AVGWLMDSLL AAGLRPDQVL IEVTETEVIT CFDQFRKVLK ALRVAGMKLA DATA SEQUENCE IDDFGAGYSG LSLLTRFQPD KIKVDAELVR DIHISGTKQA IVASVVRCCE DATA SEQUENCE DLGITVVAEG VETLEEWCWL QSVGIRLFQG FLFSRPCLNG IGEICWPVAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.386 176.300 0.143 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 L N 2.745 124.037 121.223 0.115 0.000 2.513 2 L HA 0.408 4.736 4.340 -0.019 0.000 0.272 2 L C -0.415 176.523 176.870 0.114 0.000 1.187 2 L CA 1.642 56.536 54.840 0.091 0.000 0.895 2 L CB 0.602 42.700 42.059 0.066 0.000 1.147 2 L HN 0.729 nan 8.230 nan 0.000 0.483 3 T N 3.277 117.852 114.554 0.035 0.000 2.907 3 T HA 0.536 4.875 4.350 -0.019 0.000 0.292 3 T C -0.463 174.196 174.700 -0.068 0.000 1.043 3 T CA -0.513 61.556 62.100 -0.051 0.000 1.003 3 T CB 1.623 70.416 68.868 -0.126 0.000 1.084 3 T HN 0.618 nan 8.240 nan 0.000 0.483 4 T N 2.581 117.075 114.554 -0.101 0.000 2.855 4 T HA 0.699 5.037 4.350 -0.019 0.000 0.281 4 T C -1.314 173.303 174.700 -0.139 0.000 1.007 4 T CA -0.550 61.496 62.100 -0.089 0.000 1.009 4 T CB 1.121 69.954 68.868 -0.059 0.000 0.983 4 T HN 0.322 nan 8.240 nan 0.000 0.455 5 L N 4.252 125.387 121.223 -0.146 0.000 2.438 5 L HA 0.690 5.018 4.340 -0.019 0.000 0.270 5 L C -1.704 175.037 176.870 -0.214 0.000 0.972 5 L CA -0.532 54.175 54.840 -0.221 0.000 0.831 5 L CB 1.197 43.087 42.059 -0.281 0.000 1.273 5 L HN 0.654 nan 8.230 nan 0.000 0.405 6 I N 5.924 126.344 120.570 -0.250 0.000 2.498 6 I HA 0.496 4.655 4.170 -0.019 0.000 0.290 6 I C -1.231 174.691 176.117 -0.324 0.000 1.032 6 I CA -0.767 60.324 61.300 -0.349 0.000 1.073 6 I CB 1.811 39.627 38.000 -0.307 0.000 1.251 6 I HN 0.703 nan 8.210 nan 0.000 0.426 7 Y N 4.875 124.884 120.300 -0.484 0.000 2.615 7 Y HA 0.824 5.358 4.550 -0.026 0.000 0.341 7 Y C -1.058 174.611 175.900 -0.385 0.000 1.089 7 Y CA -1.383 56.525 58.100 -0.320 0.000 1.049 7 Y CB 1.335 39.749 38.460 -0.076 0.000 1.296 7 Y HN 0.630 nan 8.280 nan 0.000 0.470 8 R N 1.217 121.699 120.500 -0.031 0.000 2.854 8 R HA 0.940 5.269 4.340 -0.019 0.000 0.271 8 R C -1.335 175.170 176.300 0.342 0.000 0.994 8 R CA -0.468 55.661 56.100 0.049 0.000 0.945 8 R CB 2.167 32.580 30.300 0.188 0.000 1.194 8 R HN 1.097 nan 8.270 nan 0.000 0.476 9 S N 0.268 116.204 115.700 0.393 0.000 2.688 9 S HA 0.437 4.896 4.470 -0.019 0.000 0.275 9 S C -1.348 173.497 174.600 0.408 0.000 1.175 9 S CA -1.095 57.329 58.200 0.374 0.000 0.818 9 S CB 1.766 65.173 63.200 0.346 0.000 1.157 9 S HN 0.811 nan 8.310 nan 0.000 0.482 10 Q N 0.029 120.020 119.800 0.319 0.000 2.451 10 Q HA 0.747 5.075 4.340 -0.019 0.000 0.281 10 Q C -0.236 175.913 176.000 0.248 0.000 1.099 10 Q CA -1.322 54.641 55.803 0.265 0.000 0.806 10 Q CB 1.733 30.570 28.738 0.165 0.000 1.419 10 Q HN 0.900 nan 8.270 nan 0.000 0.427 11 V N -1.793 118.258 119.914 0.229 0.000 3.264 11 V HA 0.301 4.409 4.120 -0.019 0.000 0.304 11 V C -0.493 175.634 176.094 0.055 0.000 1.086 11 V CA -0.541 61.897 62.300 0.230 0.000 1.090 11 V CB 0.300 32.288 31.823 0.274 0.000 1.112 11 V HN 0.773 nan 8.190 nan 0.000 0.472 12 H N 3.247 122.428 119.070 0.185 0.000 2.742 12 H HA 0.345 4.890 4.556 -0.018 0.000 0.302 12 H C -1.577 173.814 175.328 0.106 0.000 1.069 12 H CA -1.150 54.976 56.048 0.129 0.000 1.446 12 H CB 0.977 30.806 29.762 0.113 0.000 1.462 12 H HN 0.569 nan 8.280 nan 0.000 0.499 13 P HA -0.120 nan 4.420 nan 0.000 0.220 13 P C 0.828 178.189 177.300 0.101 0.000 1.152 13 P CA 0.978 64.145 63.100 0.112 0.000 0.812 13 P CB 0.533 32.276 31.700 0.070 0.000 0.792 14 D N -0.731 119.733 120.400 0.107 0.000 2.340 14 D HA 0.017 4.645 4.640 -0.019 0.000 0.220 14 D C 0.603 176.946 176.300 0.072 0.000 1.039 14 D CA 0.091 54.136 54.000 0.075 0.000 0.866 14 D CB 0.104 40.940 40.800 0.061 0.000 0.913 14 D HN 0.086 nan 8.370 nan 0.000 0.523 15 R N 0.304 120.864 120.500 0.099 0.000 2.674 15 R HA 0.501 4.830 4.340 -0.019 0.000 0.266 15 R C -2.256 174.091 176.300 0.078 0.000 1.016 15 R CA -1.760 54.384 56.100 0.074 0.000 1.062 15 R CB 0.275 30.615 30.300 0.067 0.000 1.142 15 R HN -0.002 nan 8.270 nan 0.000 0.517 16 P HA 0.043 nan 4.420 nan 0.000 0.267 16 P C -2.297 175.049 177.300 0.077 0.000 1.200 16 P CA -0.789 62.345 63.100 0.056 0.000 0.772 16 P CB -0.167 31.555 31.700 0.037 0.000 0.855 17 P HA -0.004 nan 4.420 nan 0.000 0.266 17 P C -0.517 176.829 177.300 0.076 0.000 1.195 17 P CA 0.113 63.271 63.100 0.097 0.000 0.768 17 P CB 0.284 32.039 31.700 0.093 0.000 0.838 18 V N 2.755 122.718 119.914 0.082 0.000 2.715 18 V HA -0.017 4.092 4.120 -0.019 0.000 0.299 18 V C 0.995 177.094 176.094 0.008 0.000 1.054 18 V CA 0.116 62.447 62.300 0.053 0.000 1.077 18 V CB 0.323 32.202 31.823 0.093 0.000 0.972 18 V HN 0.572 nan 8.190 nan 0.000 0.484 19 D N 3.950 124.347 120.400 -0.004 0.000 2.383 19 D HA 0.134 4.763 4.640 -0.019 0.000 0.245 19 D C 0.908 177.184 176.300 -0.040 0.000 1.263 19 D CA 0.156 54.144 54.000 -0.021 0.000 0.936 19 D CB 0.649 41.434 40.800 -0.024 0.000 1.053 19 D HN 0.470 nan 8.370 nan 0.000 0.507 20 L N 2.590 123.787 121.223 -0.044 0.000 2.291 20 L HA -0.041 4.288 4.340 -0.019 0.000 0.214 20 L C 1.827 178.677 176.870 -0.034 0.000 1.120 20 L CA 0.565 55.376 54.840 -0.048 0.000 0.799 20 L CB -0.169 41.861 42.059 -0.049 0.000 0.925 20 L HN 0.360 nan 8.230 nan 0.000 0.446 21 D N 0.574 120.944 120.400 -0.050 0.000 2.097 21 D HA -0.174 4.455 4.640 -0.019 0.000 0.197 21 D C 2.229 178.459 176.300 -0.117 0.000 0.984 21 D CA 1.389 55.328 54.000 -0.101 0.000 0.826 21 D CB 0.182 40.897 40.800 -0.142 0.000 0.973 21 D HN 0.198 nan 8.370 nan 0.000 0.460 22 A N -0.043 122.726 122.820 -0.084 0.000 1.930 22 A HA -0.048 4.261 4.320 -0.019 0.000 0.217 22 A C 2.138 179.711 177.584 -0.018 0.000 1.175 22 A CA 1.268 53.275 52.037 -0.049 0.000 0.627 22 A CB -0.889 18.084 19.000 -0.045 0.000 0.815 22 A HN 0.401 nan 8.150 nan 0.000 0.443 23 L N -0.393 120.804 121.223 -0.043 0.000 1.994 23 L HA -0.093 4.235 4.340 -0.019 0.000 0.208 23 L C 2.382 179.229 176.870 -0.037 0.000 1.071 23 L CA 2.270 57.069 54.840 -0.068 0.000 0.745 23 L CB -0.696 41.289 42.059 -0.123 0.000 0.892 23 L HN 0.160 nan 8.230 nan 0.000 0.431 24 V N -1.079 118.834 119.914 -0.001 0.000 2.427 24 V HA -0.277 3.832 4.120 -0.019 0.000 0.248 24 V C 2.499 178.645 176.094 0.087 0.000 1.051 24 V CA 1.830 64.147 62.300 0.029 0.000 1.048 24 V CB -0.560 31.294 31.823 0.053 0.000 0.666 24 V HN 0.667 nan 8.190 nan 0.000 0.456 25 H N 0.345 119.389 119.070 -0.044 0.000 2.357 25 H HA 0.002 4.546 4.556 -0.019 0.000 0.301 25 H C 2.511 177.816 175.328 -0.038 0.000 1.082 25 H CA 1.991 58.018 56.048 -0.035 0.000 1.342 25 H CB -0.071 29.675 29.762 -0.027 0.000 1.389 25 H HN 0.328 nan 8.280 nan 0.000 0.511 26 R N -0.272 120.273 120.500 0.074 0.000 2.115 26 R HA 0.036 4.364 4.340 -0.019 0.000 0.226 26 R C 2.360 178.648 176.300 -0.020 0.000 1.100 26 R CA 0.748 56.855 56.100 0.012 0.000 0.980 26 R CB -0.047 30.253 30.300 -0.000 0.000 0.875 26 R HN 0.267 nan 8.270 nan 0.000 0.445 27 A N 1.226 124.029 122.820 -0.029 0.000 1.845 27 A HA -0.200 4.109 4.320 -0.019 0.000 0.215 27 A C 2.243 179.798 177.584 -0.049 0.000 1.195 27 A CA 2.041 54.050 52.037 -0.046 0.000 0.616 27 A CB -0.697 18.267 19.000 -0.060 0.000 0.832 27 A HN 0.421 nan 8.150 nan 0.000 0.443 28 S N -0.554 115.111 115.700 -0.058 0.000 2.382 28 S HA -0.161 4.298 4.470 -0.019 0.000 0.228 28 S C 2.146 176.704 174.600 -0.070 0.000 1.027 28 S CA 1.698 59.853 58.200 -0.074 0.000 0.991 28 S CB -0.818 62.320 63.200 -0.104 0.000 0.823 28 S HN 0.602 nan 8.310 nan 0.000 0.469 29 S N 1.731 117.388 115.700 -0.072 0.000 2.368 29 S HA -0.090 4.368 4.470 -0.019 0.000 0.225 29 S C 1.956 176.533 174.600 -0.038 0.000 1.030 29 S CA 1.509 59.675 58.200 -0.058 0.000 0.999 29 S CB -0.428 62.742 63.200 -0.049 0.000 0.844 29 S HN 0.669 nan 8.310 nan 0.000 0.459 30 K N 0.214 120.594 120.400 -0.034 0.000 2.167 30 K HA 0.055 4.363 4.320 -0.019 0.000 0.203 30 K C 1.694 178.280 176.600 -0.024 0.000 1.052 30 K CA 1.057 57.328 56.287 -0.026 0.000 0.956 30 K CB -0.118 32.366 32.500 -0.026 0.000 0.735 30 K HN 0.269 nan 8.250 nan 0.000 0.451 31 N N 1.194 119.876 118.700 -0.029 0.000 2.244 31 N HA -0.143 4.586 4.740 -0.019 0.000 0.183 31 N C 1.577 177.076 175.510 -0.018 0.000 1.016 31 N CA 0.608 53.643 53.050 -0.024 0.000 0.866 31 N CB -0.191 38.277 38.487 -0.031 0.000 0.980 31 N HN 0.125 nan 8.380 nan 0.000 0.430 32 L N 1.871 123.081 121.223 -0.022 0.000 1.994 32 L HA -0.023 4.306 4.340 -0.019 0.000 0.208 32 L C -0.934 175.932 176.870 -0.008 0.000 1.071 32 L CA 1.927 56.757 54.840 -0.016 0.000 0.745 32 L CB -1.594 40.451 42.059 -0.023 0.000 0.892 32 L HN 0.085 nan 8.230 nan 0.000 0.431 33 P HA -0.084 nan 4.420 nan 0.000 0.223 33 P C 1.768 179.067 177.300 -0.002 0.000 1.151 33 P CA 1.262 64.359 63.100 -0.005 0.000 0.787 33 P CB -0.026 31.670 31.700 -0.007 0.000 0.788 34 L N -2.281 118.940 121.223 -0.003 0.000 2.558 34 L HA 0.268 4.597 4.340 -0.019 0.000 0.225 34 L C 1.287 178.159 176.870 0.005 0.000 1.128 34 L CA 0.572 55.412 54.840 0.000 0.000 0.868 34 L CB -0.983 41.074 42.059 -0.002 0.000 1.006 34 L HN 0.083 nan 8.230 nan 0.000 0.454 35 G N 1.585 110.388 108.800 0.006 0.000 2.198 35 G HA2 -0.272 3.677 3.960 -0.019 0.000 0.257 35 G HA3 -0.272 3.677 3.960 -0.019 0.000 0.257 35 G C -0.030 174.877 174.900 0.012 0.000 1.042 35 G CA -0.162 44.946 45.100 0.012 0.000 0.791 35 G HN 0.309 nan 8.290 nan 0.000 0.502 36 I N 1.727 122.299 120.570 0.004 0.000 2.321 36 I HA 0.523 4.682 4.170 -0.019 0.000 0.291 36 I C 0.916 177.030 176.117 -0.005 0.000 0.998 36 I CA -0.073 61.227 61.300 -0.001 0.000 1.227 36 I CB 1.584 39.580 38.000 -0.007 0.000 1.368 36 I HN 0.322 nan 8.210 nan 0.000 0.466 37 T N 1.845 116.402 114.554 0.004 0.000 2.883 37 T HA 0.983 5.322 4.350 -0.019 0.000 0.284 37 T C 0.021 174.707 174.700 -0.024 0.000 1.041 37 T CA -0.315 61.788 62.100 0.004 0.000 1.007 37 T CB 2.370 71.271 68.868 0.055 0.000 1.220 37 T HN 0.918 nan 8.240 nan 0.000 0.552 38 G N -0.204 108.553 108.800 -0.073 0.000 2.347 38 G HA2 0.385 4.334 3.960 -0.019 0.000 0.224 38 G HA3 0.385 4.334 3.960 -0.019 0.000 0.224 38 G C -1.870 172.657 174.900 -0.621 0.000 1.318 38 G CA -0.256 44.673 45.100 -0.285 0.000 1.016 38 G HN 1.300 nan 8.290 nan 0.000 0.469 39 I N -0.734 119.458 120.570 -0.631 0.000 2.842 39 I HA 0.662 4.821 4.170 -0.019 0.000 0.297 39 I C -1.964 173.999 176.117 -0.256 0.000 1.380 39 I CA -0.991 59.999 61.300 -0.516 0.000 1.018 39 I CB 2.019 39.544 38.000 -0.792 0.000 1.311 39 I HN 0.799 nan 8.210 nan 0.000 0.439 40 L N 7.060 128.211 121.223 -0.121 0.000 2.322 40 L HA 0.673 5.001 4.340 -0.019 0.000 0.281 40 L C -1.711 175.230 176.870 0.119 0.000 1.014 40 L CA -0.303 54.532 54.840 -0.008 0.000 0.815 40 L CB 1.528 43.593 42.059 0.009 0.000 1.247 40 L HN 0.492 nan 8.230 nan 0.000 0.421 41 L N 5.385 126.723 121.223 0.192 0.000 2.334 41 L HA 0.597 4.925 4.340 -0.019 0.000 0.276 41 L C -1.091 176.050 176.870 0.451 0.000 1.014 41 L CA -0.064 54.945 54.840 0.282 0.000 0.815 41 L CB 1.587 43.782 42.059 0.228 0.000 1.268 41 L HN 0.545 nan 8.230 nan 0.000 0.428 42 F N 2.587 122.681 119.950 0.240 0.000 2.573 42 F HA 0.374 4.889 4.527 -0.021 0.000 0.316 42 F C 0.172 176.044 175.800 0.120 0.000 1.148 42 F CA -1.014 57.062 58.000 0.127 0.000 0.940 42 F CB 1.411 40.439 39.000 0.047 0.000 1.214 42 F HN 0.607 nan 8.300 nan 0.000 0.448 43 N N 2.806 121.232 118.700 -0.457 0.000 2.214 43 N HA 0.341 5.069 4.740 -0.019 0.000 0.214 43 N C 1.052 176.142 175.510 -0.700 0.000 1.132 43 N CA 0.383 53.169 53.050 -0.440 0.000 0.856 43 N CB 0.851 39.156 38.487 -0.303 0.000 1.020 43 N HN 0.984 nan 8.380 nan 0.000 0.509 44 G N -0.070 107.805 108.800 -1.542 0.000 2.317 44 G HA2 -0.293 3.656 3.960 -0.019 0.000 0.227 44 G HA3 -0.293 3.656 3.960 -0.019 0.000 0.227 44 G C 0.412 174.924 174.900 -0.646 0.000 1.042 44 G CA 0.428 44.903 45.100 -1.042 0.000 0.623 44 G HN 0.356 nan 8.290 nan 0.000 0.509 45 L N 0.270 121.187 121.223 -0.510 0.000 2.685 45 L HA 0.586 4.915 4.340 -0.019 0.000 0.235 45 L C 0.745 177.586 176.870 -0.049 0.000 1.070 45 L CA 1.108 55.849 54.840 -0.166 0.000 0.888 45 L CB 0.464 42.456 42.059 -0.112 0.000 1.203 45 L HN 0.443 nan 8.230 nan 0.000 0.499 46 Q N -0.964 118.789 119.800 -0.079 0.000 2.397 46 Q HA 0.449 4.777 4.340 -0.019 0.000 0.275 46 Q C -1.572 174.585 176.000 0.262 0.000 1.090 46 Q CA -0.642 55.279 55.803 0.196 0.000 0.809 46 Q CB 2.353 31.328 28.738 0.394 0.000 1.362 46 Q HN -0.076 nan 8.270 nan 0.000 0.431 47 F N 1.230 121.469 119.950 0.483 0.000 2.399 47 F HA 0.585 5.100 4.527 -0.020 0.000 0.328 47 F C -0.429 175.355 175.800 -0.027 0.000 1.084 47 F CA -0.644 57.552 58.000 0.326 0.000 1.053 47 F CB 0.886 40.057 39.000 0.285 0.000 1.209 47 F HN 0.423 nan 8.300 nan 0.000 0.502 48 F N 2.771 122.550 119.950 -0.285 0.000 2.730 48 F HA 0.365 4.881 4.527 -0.017 0.000 0.335 48 F C -0.996 174.489 175.800 -0.524 0.000 1.212 48 F CA -0.361 57.191 58.000 -0.747 0.000 1.016 48 F CB 1.103 39.098 39.000 -1.675 0.000 1.290 48 F HN 0.466 nan 8.300 nan 0.000 0.495 49 Q N 4.822 124.030 119.800 -0.987 0.000 2.342 49 Q HA 0.746 5.075 4.340 -0.019 0.000 0.267 49 Q C -1.761 173.837 176.000 -0.671 0.000 1.038 49 Q CA -0.929 54.464 55.803 -0.683 0.000 0.832 49 Q CB 2.419 30.797 28.738 -0.600 0.000 1.323 49 Q HN 0.571 nan 8.270 nan 0.000 0.448 50 V N 4.974 124.671 119.914 -0.361 0.000 2.435 50 V HA 0.481 4.590 4.120 -0.019 0.000 0.290 50 V C -0.462 175.525 176.094 -0.178 0.000 1.030 50 V CA -0.610 61.547 62.300 -0.237 0.000 0.881 50 V CB 1.410 33.174 31.823 -0.097 0.000 0.983 50 V HN 0.695 nan 8.190 nan 0.000 0.445 51 L N 4.820 125.974 121.223 -0.115 0.000 2.381 51 L HA 0.632 4.960 4.340 -0.019 0.000 0.274 51 L C -0.396 176.447 176.870 -0.045 0.000 0.988 51 L CA -0.408 54.392 54.840 -0.068 0.000 0.824 51 L CB 2.175 44.211 42.059 -0.038 0.000 1.263 51 L HN 0.627 nan 8.230 nan 0.000 0.410 52 E N 1.894 122.084 120.200 -0.017 0.000 2.222 52 E HA 0.821 5.159 4.350 -0.019 0.000 0.267 52 E C -0.264 176.337 176.600 0.002 0.000 0.884 52 E CA -0.694 55.705 56.400 -0.001 0.000 0.764 52 E CB 2.872 32.593 29.700 0.035 0.000 1.169 52 E HN 0.756 nan 8.360 nan 0.000 0.413 53 G N 0.823 109.624 108.800 0.001 0.000 2.327 53 G HA2 0.131 4.080 3.960 -0.019 0.000 0.291 53 G HA3 0.131 4.080 3.960 -0.019 0.000 0.291 53 G C -0.525 174.383 174.900 0.013 0.000 1.290 53 G CA -0.463 44.643 45.100 0.010 0.000 0.857 53 G HN 0.518 nan 8.290 nan 0.000 0.520 54 T N -1.624 112.942 114.554 0.020 0.000 2.903 54 T HA 0.307 4.645 4.350 -0.019 0.000 0.314 54 T C 1.230 175.940 174.700 0.017 0.000 1.078 54 T CA 1.007 63.126 62.100 0.032 0.000 1.114 54 T CB 1.745 70.633 68.868 0.032 0.000 0.987 54 T HN 0.786 nan 8.240 nan 0.000 0.548 55 E N 0.677 120.896 120.200 0.033 0.000 2.070 55 E HA -0.272 4.067 4.350 -0.019 0.000 0.197 55 E C 2.031 178.631 176.600 0.000 0.000 1.004 55 E CA 1.771 58.171 56.400 0.001 0.000 0.805 55 E CB -0.117 29.610 29.700 0.046 0.000 0.744 55 E HN 0.934 nan 8.360 nan 0.000 0.451 56 E N -0.003 120.208 120.200 0.019 0.000 2.150 56 E HA -0.179 4.160 4.350 -0.019 0.000 0.193 56 E C 1.887 178.494 176.600 0.011 0.000 0.985 56 E CA 0.985 57.394 56.400 0.016 0.000 0.814 56 E CB -0.131 29.581 29.700 0.020 0.000 0.752 56 E HN 0.290 nan 8.360 nan 0.000 0.466 57 A N 1.512 124.339 122.820 0.010 0.000 1.929 57 A HA -0.036 4.272 4.320 -0.019 0.000 0.216 57 A C 2.278 179.868 177.584 0.009 0.000 1.176 57 A CA 0.915 52.957 52.037 0.008 0.000 0.628 57 A CB -0.450 18.555 19.000 0.008 0.000 0.816 57 A HN 0.310 nan 8.150 nan 0.000 0.444 58 L N -1.000 120.223 121.223 0.001 0.000 2.179 58 L HA -0.106 4.223 4.340 -0.019 0.000 0.208 58 L C 2.477 179.368 176.870 0.034 0.000 1.096 58 L CA 1.121 55.961 54.840 0.000 0.000 0.779 58 L CB -0.633 41.396 42.059 -0.049 0.000 0.922 58 L HN 0.462 nan 8.230 nan 0.000 0.443 59 E N -0.175 120.039 120.200 0.023 0.000 2.051 59 E HA -0.224 4.114 4.350 -0.019 0.000 0.192 59 E C 2.359 178.995 176.600 0.059 0.000 0.991 59 E CA 1.554 57.985 56.400 0.051 0.000 0.799 59 E CB -0.040 29.674 29.700 0.022 0.000 0.748 59 E HN 0.268 nan 8.360 nan 0.000 0.449 60 S N 0.606 116.325 115.700 0.031 0.000 2.356 60 S HA -0.155 4.304 4.470 -0.019 0.000 0.223 60 S C 1.994 176.603 174.600 0.015 0.000 1.032 60 S CA 0.955 59.164 58.200 0.015 0.000 1.005 60 S CB -0.164 63.039 63.200 0.007 0.000 0.867 60 S HN 0.191 nan 8.310 nan 0.000 0.449 61 L N 0.676 121.918 121.223 0.031 0.000 2.056 61 L HA 0.143 4.472 4.340 -0.019 0.000 0.207 61 L C 1.974 178.873 176.870 0.048 0.000 1.078 61 L CA 1.932 56.789 54.840 0.029 0.000 0.749 61 L CB -1.066 41.014 42.059 0.035 0.000 0.901 61 L HN 0.507 nan 8.230 nan 0.000 0.433 62 F N -0.553 119.342 119.950 -0.091 0.000 2.234 62 F HA -0.211 4.314 4.527 -0.002 0.000 0.299 62 F C 2.365 178.082 175.800 -0.138 0.000 1.087 62 F CA 1.354 59.269 58.000 -0.142 0.000 1.340 62 F CB -0.004 38.911 39.000 -0.140 0.000 1.031 62 F HN 0.119 nan 8.300 nan 0.000 0.500 63 S N 0.368 115.993 115.700 -0.126 0.000 2.359 63 S HA -0.237 4.221 4.470 -0.019 0.000 0.224 63 S C 1.737 176.220 174.600 -0.195 0.000 1.035 63 S CA 1.762 59.849 58.200 -0.189 0.000 1.018 63 S CB -0.447 62.705 63.200 -0.081 0.000 0.876 63 S HN 0.526 nan 8.310 nan 0.000 0.448 64 E N 0.689 120.811 120.200 -0.130 0.000 2.072 64 E HA -0.077 4.262 4.350 -0.019 0.000 0.191 64 E C 2.052 178.569 176.600 -0.139 0.000 0.985 64 E CA 0.975 57.309 56.400 -0.109 0.000 0.801 64 E CB -0.312 29.345 29.700 -0.072 0.000 0.750 64 E HN 0.480 nan 8.360 nan 0.000 0.452 65 I N 1.286 121.748 120.570 -0.181 0.000 2.286 65 I HA -0.297 3.861 4.170 -0.019 0.000 0.248 65 I C 2.456 178.461 176.117 -0.185 0.000 1.115 65 I CA 1.224 62.414 61.300 -0.183 0.000 1.392 65 I CB -0.228 37.650 38.000 -0.204 0.000 1.065 65 I HN 0.108 nan 8.210 nan 0.000 0.418 66 Q N 0.049 119.573 119.800 -0.459 0.000 2.170 66 Q HA -0.140 4.188 4.340 -0.019 0.000 0.203 66 Q C 2.066 177.946 176.000 -0.200 0.000 0.976 66 Q CA 1.522 57.056 55.803 -0.450 0.000 0.858 66 Q CB -0.023 28.348 28.738 -0.613 0.000 0.907 66 Q HN 0.404 nan 8.270 nan 0.000 0.433 67 S N 0.580 116.196 115.700 -0.140 0.000 2.593 67 S HA -0.013 4.445 4.470 -0.019 0.000 0.217 67 S C 0.176 174.771 174.600 -0.008 0.000 0.966 67 S CA -0.088 58.073 58.200 -0.065 0.000 0.914 67 S CB 0.074 63.233 63.200 -0.068 0.000 0.776 67 S HN 0.283 nan 8.310 nan 0.000 0.523 68 D N 2.335 122.753 120.400 0.030 0.000 2.348 68 D HA 0.123 4.751 4.640 -0.019 0.000 0.253 68 D C -1.872 174.515 176.300 0.145 0.000 1.161 68 D CA -1.797 52.229 54.000 0.044 0.000 0.876 68 D CB 1.470 42.236 40.800 -0.057 0.000 1.160 68 D HN 0.019 nan 8.370 nan 0.000 0.459 69 P HA 0.010 nan 4.420 nan 0.000 0.226 69 P C 0.854 178.277 177.300 0.204 0.000 1.153 69 P CA 0.609 63.781 63.100 0.120 0.000 0.777 69 P CB 0.319 32.033 31.700 0.023 0.000 0.794 70 R N -1.029 119.563 120.500 0.154 0.000 2.280 70 R HA 0.010 4.339 4.340 -0.019 0.000 0.207 70 R C 1.123 177.652 176.300 0.381 0.000 1.043 70 R CA 0.570 56.778 56.100 0.180 0.000 1.006 70 R CB -0.620 29.677 30.300 -0.004 0.000 0.885 70 R HN 0.557 nan 8.270 nan 0.000 0.467 71 H N -2.106 117.117 119.070 0.254 0.000 2.966 71 H HA 0.584 5.128 4.556 -0.019 0.000 0.330 71 H C -0.794 174.599 175.328 0.107 0.000 1.292 71 H CA -1.615 54.561 56.048 0.213 0.000 1.127 71 H CB 1.460 31.390 29.762 0.279 0.000 1.863 71 H HN -0.098 nan 8.280 nan 0.000 0.543 72 R N -0.575 119.900 120.500 -0.042 0.000 2.810 72 R HA 0.281 4.609 4.340 -0.019 0.000 0.266 72 R C -1.372 174.900 176.300 -0.046 0.000 1.061 72 R CA -0.621 55.418 56.100 -0.102 0.000 0.943 72 R CB 0.596 30.802 30.300 -0.157 0.000 1.237 72 R HN 0.701 nan 8.270 nan 0.000 0.459 73 D N 0.077 120.512 120.400 0.059 0.000 2.697 73 D HA -0.109 4.519 4.640 -0.019 0.000 0.235 73 D C -0.487 175.875 176.300 0.104 0.000 1.167 73 D CA 0.742 54.868 54.000 0.210 0.000 0.656 73 D CB -1.181 39.840 40.800 0.368 0.000 1.025 73 D HN 0.316 nan 8.370 nan 0.000 0.419 74 V N 0.765 120.636 119.914 -0.073 0.000 2.439 74 V HA 0.157 4.266 4.120 -0.019 0.000 0.271 74 V C 0.919 176.986 176.094 -0.046 0.000 1.040 74 V CA -0.264 61.974 62.300 -0.104 0.000 1.002 74 V CB 1.591 33.210 31.823 -0.340 0.000 1.000 74 V HN 0.059 nan 8.190 nan 0.000 0.477 75 V N 5.018 124.970 119.914 0.063 0.000 2.407 75 V HA 0.319 4.428 4.120 -0.019 0.000 0.291 75 V C 0.170 176.292 176.094 0.046 0.000 1.018 75 V CA -0.719 61.566 62.300 -0.025 0.000 0.842 75 V CB 1.638 33.437 31.823 -0.041 0.000 0.996 75 V HN 0.941 nan 8.190 nan 0.000 0.426 76 E N 3.754 123.952 120.200 -0.003 0.000 2.290 76 E HA 0.292 4.631 4.350 -0.019 0.000 0.277 76 E C 0.092 176.636 176.600 -0.093 0.000 1.035 76 E CA -0.202 56.170 56.400 -0.046 0.000 0.873 76 E CB 0.950 30.595 29.700 -0.092 0.000 1.029 76 E HN 0.671 nan 8.360 nan 0.000 0.419 77 L N 3.990 125.148 121.223 -0.109 0.000 2.467 77 L HA 0.332 4.661 4.340 -0.019 0.000 0.213 77 L C 0.833 177.649 176.870 -0.091 0.000 1.053 77 L CA 0.080 54.865 54.840 -0.090 0.000 0.847 77 L CB 0.306 42.327 42.059 -0.063 0.000 1.075 77 L HN 0.580 nan 8.230 nan 0.000 0.479 78 M N -0.183 119.342 119.600 -0.125 0.000 2.421 78 M HA 0.445 4.914 4.480 -0.019 0.000 0.287 78 M C -1.639 174.564 176.300 -0.161 0.000 1.183 78 M CA -0.469 54.764 55.300 -0.111 0.000 0.916 78 M CB 2.960 35.518 32.600 -0.069 0.000 1.701 78 M HN -0.084 nan 8.290 nan 0.000 0.470 79 R N 3.072 123.482 120.500 -0.151 0.000 2.659 79 R HA 0.408 4.737 4.340 -0.019 0.000 0.290 79 R C -2.286 173.898 176.300 -0.193 0.000 1.253 79 R CA -0.241 55.741 56.100 -0.196 0.000 1.010 79 R CB 1.130 31.298 30.300 -0.219 0.000 1.236 79 R HN 0.799 nan 8.270 nan 0.000 0.413 80 D N 1.699 121.974 120.400 -0.208 0.000 2.609 80 D HA 0.187 4.815 4.640 -0.019 0.000 0.239 80 D C -1.059 175.103 176.300 -0.230 0.000 1.229 80 D CA -0.356 53.522 54.000 -0.203 0.000 0.808 80 D CB 1.229 41.989 40.800 -0.067 0.000 1.448 80 D HN 0.202 nan 8.370 nan 0.000 0.433 81 Y N 0.491 120.778 120.300 -0.022 0.000 2.379 81 Y HA 0.337 4.877 4.550 -0.017 0.000 0.337 81 Y C 1.150 177.039 175.900 -0.019 0.000 1.238 81 Y CA 0.325 58.415 58.100 -0.017 0.000 1.405 81 Y CB 0.839 39.294 38.460 -0.007 0.000 1.310 81 Y HN 0.015 nan 8.280 nan 0.000 0.569 82 S N 0.291 116.076 115.700 0.142 0.000 2.548 82 S HA 0.709 5.167 4.470 -0.019 0.000 0.286 82 S C 0.269 174.903 174.600 0.057 0.000 1.098 82 S CA -0.149 58.074 58.200 0.038 0.000 0.930 82 S CB 1.372 64.546 63.200 -0.043 0.000 1.070 82 S HN 0.787 nan 8.310 nan 0.000 0.480 83 A N 2.213 125.068 122.820 0.058 0.000 2.095 83 A HA 0.465 4.773 4.320 -0.019 0.000 0.212 83 A C 0.005 177.738 177.584 0.248 0.000 1.162 83 A CA 0.742 52.877 52.037 0.162 0.000 0.753 83 A CB -0.286 18.860 19.000 0.243 0.000 0.840 83 A HN 1.299 nan 8.150 nan 0.000 0.468 84 Y N -3.472 116.848 120.300 0.033 0.000 2.641 84 Y HA 0.675 5.218 4.550 -0.012 0.000 0.333 84 Y C -0.758 175.157 175.900 0.025 0.000 1.174 84 Y CA -1.926 56.186 58.100 0.020 0.000 1.057 84 Y CB 0.517 38.976 38.460 -0.002 0.000 1.322 84 Y HN -0.069 nan 8.280 nan 0.000 0.457 85 R N 1.901 122.454 120.500 0.090 0.000 2.316 85 R HA 0.288 4.616 4.340 -0.019 0.000 0.314 85 R C 0.375 176.696 176.300 0.036 0.000 1.069 85 R CA -0.559 55.560 56.100 0.030 0.000 0.959 85 R CB 0.805 31.172 30.300 0.111 0.000 0.987 85 R HN 0.723 nan 8.270 nan 0.000 0.446 86 R N 1.841 122.240 120.500 -0.168 0.000 2.066 86 R HA -0.035 4.294 4.340 -0.019 0.000 0.232 86 R C 0.233 176.272 176.300 -0.435 0.000 1.131 86 R CA 1.351 57.227 56.100 -0.374 0.000 0.955 86 R CB 0.080 30.054 30.300 -0.543 0.000 0.851 86 R HN 0.451 nan 8.270 nan 0.000 0.432 87 F N 2.555 122.441 119.950 -0.106 0.000 2.560 87 F HA 0.133 4.646 4.527 -0.024 0.000 0.338 87 F C 0.355 176.071 175.800 -0.141 0.000 1.201 87 F CA -0.907 56.999 58.000 -0.157 0.000 1.291 87 F CB -0.433 38.526 39.000 -0.067 0.000 1.627 87 F HN 0.117 nan 8.300 nan 0.000 0.588 88 H N 0.141 119.266 119.070 0.091 0.000 2.972 88 H HA 0.489 5.033 4.556 -0.020 0.000 0.343 88 H C 0.423 175.816 175.328 0.109 0.000 1.054 88 H CA 0.299 56.396 56.048 0.081 0.000 1.412 88 H CB 0.681 30.470 29.762 0.044 0.000 1.385 88 H HN 0.647 nan 8.280 nan 0.000 0.600 89 G N 1.919 110.789 108.800 0.116 0.000 2.348 89 G HA2 0.021 3.969 3.960 -0.019 0.000 0.606 89 G HA3 0.021 3.969 3.960 -0.019 0.000 0.606 89 G C -0.363 174.559 174.900 0.037 0.000 1.466 89 G CA -0.415 44.725 45.100 0.067 0.000 0.950 89 G HN 1.022 nan 8.290 nan 0.000 0.657 90 T N -1.307 113.259 114.554 0.020 0.000 3.383 90 T HA 0.734 5.072 4.350 -0.019 0.000 0.324 90 T C 0.647 175.329 174.700 -0.030 0.000 1.822 90 T CA 0.442 62.543 62.100 0.001 0.000 1.424 90 T CB 0.607 69.479 68.868 0.006 0.000 1.093 90 T HN 2.407 nan 8.240 nan 0.000 0.748 91 G N 1.843 110.616 108.800 -0.044 0.000 2.351 91 G HA2 0.373 4.322 3.960 -0.019 0.000 0.296 91 G HA3 0.373 4.322 3.960 -0.019 0.000 0.296 91 G C -1.054 173.792 174.900 -0.091 0.000 1.685 91 G CA -1.236 43.821 45.100 -0.072 0.000 0.936 91 G HN 0.527 nan 8.290 nan 0.000 0.714 92 M N 2.316 121.860 119.600 -0.094 0.000 2.350 92 M HA 0.424 4.893 4.480 -0.019 0.000 0.338 92 M C 0.818 177.044 176.300 -0.124 0.000 1.559 92 M CA -0.237 54.995 55.300 -0.112 0.000 1.217 92 M CB -0.532 32.014 32.600 -0.090 0.000 1.808 92 M HN 0.478 nan 8.290 nan 0.000 0.458 93 R N 4.188 124.581 120.500 -0.178 0.000 2.531 93 R HA 0.603 4.932 4.340 -0.019 0.000 0.273 93 R C -0.525 175.707 176.300 -0.115 0.000 1.070 93 R CA -0.453 55.527 56.100 -0.201 0.000 1.112 93 R CB 1.010 31.071 30.300 -0.398 0.000 1.049 93 R HN 0.809 nan 8.270 nan 0.000 0.508 94 I N 2.186 122.731 120.570 -0.041 0.000 2.509 94 I HA 0.270 4.428 4.170 -0.019 0.000 0.293 94 I C -1.511 174.683 176.117 0.129 0.000 1.020 94 I CA -1.074 60.261 61.300 0.057 0.000 1.088 94 I CB 1.429 39.485 38.000 0.093 0.000 1.267 94 I HN 0.330 nan 8.210 nan 0.000 0.430 95 L N 7.143 128.480 121.223 0.190 0.000 2.318 95 L HA 0.393 4.722 4.340 -0.019 0.000 0.277 95 L C -0.510 176.553 176.870 0.321 0.000 1.008 95 L CA -0.238 54.760 54.840 0.264 0.000 0.846 95 L CB 0.992 43.158 42.059 0.180 0.000 1.220 95 L HN 0.445 nan 8.230 nan 0.000 0.423 96 D N 3.580 124.202 120.400 0.369 0.000 2.352 96 D HA 0.048 4.677 4.640 -0.019 0.000 0.245 96 D C 1.047 177.560 176.300 0.355 0.000 1.224 96 D CA -0.297 53.909 54.000 0.343 0.000 0.879 96 D CB 1.001 41.973 40.800 0.287 0.000 1.057 96 D HN 0.252 nan 8.370 nan 0.000 0.491 97 L N 4.055 125.434 121.223 0.259 0.000 2.353 97 L HA -0.064 4.265 4.340 -0.019 0.000 0.220 97 L C 2.150 179.121 176.870 0.168 0.000 1.133 97 L CA 1.025 56.006 54.840 0.235 0.000 0.798 97 L CB -0.737 41.373 42.059 0.085 0.000 0.922 97 L HN 0.404 nan 8.230 nan 0.000 0.445 98 R N -0.479 120.069 120.500 0.080 0.000 2.237 98 R HA -0.047 4.282 4.340 -0.019 0.000 0.219 98 R C 1.610 177.917 176.300 0.011 0.000 1.080 98 R CA 0.563 56.673 56.100 0.017 0.000 0.995 98 R CB -0.098 30.189 30.300 -0.021 0.000 0.875 98 R HN 0.336 nan 8.270 nan 0.000 0.462 99 L N -0.410 120.819 121.223 0.011 0.000 2.607 99 L HA 0.241 4.570 4.340 -0.019 0.000 0.228 99 L C -0.258 176.363 176.870 -0.415 0.000 1.123 99 L CA -0.086 54.636 54.840 -0.197 0.000 0.890 99 L CB 0.217 42.105 42.059 -0.287 0.000 1.103 99 L HN -0.040 nan 8.230 nan 0.000 0.468 100 F N -0.671 119.293 119.950 0.023 0.000 2.563 100 F HA 0.475 4.992 4.527 -0.017 0.000 0.316 100 F C 0.235 176.036 175.800 0.002 0.000 1.076 100 F CA -0.947 57.066 58.000 0.022 0.000 0.921 100 F CB 1.853 40.874 39.000 0.035 0.000 1.209 100 F HN -0.280 nan 8.300 nan 0.000 0.462 101 E N 0.667 120.982 120.200 0.192 0.000 2.191 101 E HA 0.352 4.691 4.350 -0.019 0.000 0.274 101 E C 0.687 177.336 176.600 0.083 0.000 0.948 101 E CA 0.300 56.756 56.400 0.095 0.000 0.802 101 E CB 1.635 31.369 29.700 0.055 0.000 1.137 101 E HN 0.669 nan 8.360 nan 0.000 0.397 102 T N 3.481 118.059 114.554 0.040 0.000 12.429 102 T HA -0.401 3.937 4.350 -0.019 0.000 0.419 102 T C 0.611 175.318 174.700 0.012 0.000 1.441 102 T CA 3.049 65.159 62.100 0.017 0.000 2.381 102 T CB -1.329 67.545 68.868 0.012 0.000 2.847 102 T HN 0.774 nan 8.240 nan 0.000 0.806 103 D N 0.046 120.461 120.400 0.026 0.000 2.563 103 D HA 0.478 5.106 4.640 -0.019 0.000 0.237 103 D C 1.586 177.899 176.300 0.023 0.000 1.282 103 D CA 0.679 54.684 54.000 0.009 0.000 0.816 103 D CB -0.434 40.372 40.800 0.010 0.000 1.066 103 D HN 0.651 nan 8.370 nan 0.000 0.501 104 G N 0.693 109.539 108.800 0.077 0.000 2.443 104 G HA2 -0.050 3.899 3.960 -0.019 0.000 0.219 104 G HA3 -0.050 3.899 3.960 -0.019 0.000 0.219 104 G C 1.550 176.410 174.900 -0.066 0.000 1.131 104 G CA 0.614 45.796 45.100 0.136 0.000 0.775 104 G HN 0.404 nan 8.290 nan 0.000 0.547 105 A N 0.521 123.208 122.820 -0.222 0.000 1.929 105 A HA 0.199 4.508 4.320 -0.019 0.000 0.216 105 A C 2.374 179.777 177.584 -0.301 0.000 1.176 105 A CA 0.860 52.558 52.037 -0.565 0.000 0.628 105 A CB -0.317 18.471 19.000 -0.353 0.000 0.816 105 A HN 0.335 nan 8.150 nan 0.000 0.444 106 L N -0.911 120.218 121.223 -0.157 0.000 2.056 106 L HA -0.194 4.135 4.340 -0.019 0.000 0.207 106 L C 2.631 179.497 176.870 -0.006 0.000 1.078 106 L CA 1.716 56.511 54.840 -0.075 0.000 0.749 106 L CB -0.491 41.537 42.059 -0.052 0.000 0.901 106 L HN 0.523 nan 8.230 nan 0.000 0.433 107 E N 0.055 120.239 120.200 -0.026 0.000 2.097 107 E HA -0.316 4.022 4.350 -0.019 0.000 0.196 107 E C 2.021 178.568 176.600 -0.088 0.000 1.000 107 E CA 1.661 58.050 56.400 -0.018 0.000 0.804 107 E CB 0.125 29.832 29.700 0.011 0.000 0.740 107 E HN 0.315 nan 8.360 nan 0.000 0.454 108 E N 0.515 120.618 120.200 -0.161 0.000 2.110 108 E HA -0.150 4.188 4.350 -0.019 0.000 0.193 108 E C 1.866 178.174 176.600 -0.487 0.000 0.988 108 E CA 1.050 57.304 56.400 -0.243 0.000 0.804 108 E CB -0.157 29.352 29.700 -0.319 0.000 0.745 108 E HN 0.325 nan 8.360 nan 0.000 0.458 109 I N 0.150 120.586 120.570 -0.223 0.000 2.286 109 I HA -0.237 3.922 4.170 -0.019 0.000 0.248 109 I C 1.865 177.891 176.117 -0.151 0.000 1.115 109 I CA 0.827 62.094 61.300 -0.054 0.000 1.392 109 I CB -0.150 37.995 38.000 0.241 0.000 1.065 109 I HN 0.157 nan 8.210 nan 0.000 0.418 110 L N 0.197 121.381 121.223 -0.065 0.000 2.622 110 L HA -0.076 4.252 4.340 -0.019 0.000 0.233 110 L C 2.372 179.147 176.870 -0.159 0.000 1.156 110 L CA 0.558 55.386 54.840 -0.021 0.000 0.866 110 L CB -0.466 41.620 42.059 0.044 0.000 0.980 110 L HN 0.185 nan 8.230 nan 0.000 0.448 111 R N -0.123 120.135 120.500 -0.404 0.000 2.127 111 R HA -0.016 4.312 4.340 -0.019 0.000 0.217 111 R C 0.927 177.090 176.300 -0.227 0.000 1.074 111 R CA 1.033 56.923 56.100 -0.350 0.000 0.991 111 R CB 0.057 30.116 30.300 -0.402 0.000 0.895 111 R HN 0.317 nan 8.270 nan 0.000 0.450 112 F N -0.391 119.600 119.950 0.070 0.000 2.708 112 F HA 0.389 4.904 4.527 -0.021 0.000 0.300 112 F C 0.002 175.658 175.800 -0.240 0.000 1.118 112 F CA -0.921 57.075 58.000 -0.006 0.000 1.307 112 F CB 0.243 39.295 39.000 0.088 0.000 0.986 112 F HN -0.232 nan 8.300 nan 0.000 0.522 113 S N -0.420 115.166 115.700 -0.191 0.000 2.550 113 S HA 0.790 5.248 4.470 -0.019 0.000 0.270 113 S C -0.622 173.802 174.600 -0.293 0.000 1.145 113 S CA -0.464 57.439 58.200 -0.494 0.000 0.852 113 S CB 2.061 64.618 63.200 -1.072 0.000 1.119 113 S HN 0.206 nan 8.310 nan 0.000 0.465 114 T N -0.907 113.407 114.554 -0.400 0.000 2.876 114 T HA 0.758 5.097 4.350 -0.019 0.000 0.289 114 T C -1.036 173.379 174.700 -0.475 0.000 1.014 114 T CA -0.689 61.260 62.100 -0.252 0.000 0.986 114 T CB 0.895 69.710 68.868 -0.089 0.000 1.021 114 T HN 0.525 nan 8.240 nan 0.000 0.458 115 F N 1.467 121.431 119.950 0.024 0.000 2.749 115 F HA 0.605 5.117 4.527 -0.025 0.000 0.380 115 F C 1.429 177.252 175.800 0.038 0.000 1.365 115 F CA -0.002 58.055 58.000 0.096 0.000 1.186 115 F CB 0.487 39.453 39.000 -0.057 0.000 1.080 115 F HN 1.359 nan 8.300 nan 0.000 0.513 116 G N 0.409 109.195 108.800 -0.023 0.000 2.693 116 G HA2 -0.232 3.717 3.960 -0.019 0.000 0.226 116 G HA3 -0.232 3.717 3.960 -0.019 0.000 0.226 116 G C 0.777 175.631 174.900 -0.077 0.000 1.354 116 G CA -0.304 44.703 45.100 -0.154 0.000 0.873 116 G HN 0.637 nan 8.290 nan 0.000 0.562 117 V N -2.146 117.722 119.914 -0.078 0.000 2.719 117 V HA 0.282 4.390 4.120 -0.019 0.000 0.252 117 V C 1.859 177.932 176.094 -0.037 0.000 1.065 117 V CA 2.434 64.699 62.300 -0.058 0.000 1.086 117 V CB -1.262 30.527 31.823 -0.057 0.000 0.700 117 V HN 1.938 nan 8.190 nan 0.000 0.467 118 T N -1.211 113.330 114.554 -0.022 0.000 2.824 118 T HA 0.440 4.779 4.350 -0.019 0.000 0.277 118 T C -0.094 174.581 174.700 -0.042 0.000 0.975 118 T CA -0.390 61.696 62.100 -0.024 0.000 0.966 118 T CB 1.368 70.230 68.868 -0.011 0.000 1.054 118 T HN 0.352 nan 8.240 nan 0.000 0.533 119 E N 1.717 121.879 120.200 -0.064 0.000 2.452 119 E HA 0.181 4.519 4.350 -0.019 0.000 0.261 119 E C -1.695 174.781 176.600 -0.206 0.000 0.987 119 E CA -1.700 54.629 56.400 -0.118 0.000 0.926 119 E CB 0.650 30.294 29.700 -0.095 0.000 0.934 119 E HN 0.375 nan 8.360 nan 0.000 0.452 120 P HA -0.230 nan 4.420 nan 0.000 0.217 120 P C 1.224 178.069 177.300 -0.759 0.000 1.151 120 P CA 0.714 63.285 63.100 -0.881 0.000 0.849 120 P CB 0.128 30.816 31.700 -1.686 0.000 0.787 121 V N 0.052 119.722 119.914 -0.407 0.000 2.688 121 V HA -0.199 3.909 4.120 -0.019 0.000 0.256 121 V C 1.522 177.608 176.094 -0.014 0.000 1.084 121 V CA 1.802 64.086 62.300 -0.026 0.000 1.103 121 V CB -1.129 30.711 31.823 0.029 0.000 0.688 121 V HN 0.138 nan 8.190 nan 0.000 0.480 122 N N 0.482 119.145 118.700 -0.060 0.000 2.521 122 N HA -0.020 4.709 4.740 -0.019 0.000 0.188 122 N C 0.195 175.721 175.510 0.026 0.000 1.146 122 N CA 0.535 53.581 53.050 -0.007 0.000 0.893 122 N CB -0.106 38.378 38.487 -0.005 0.000 0.975 122 N HN 0.634 nan 8.380 nan 0.000 0.451 123 D N -0.251 120.155 120.400 0.011 0.000 2.256 123 D HA 0.172 4.801 4.640 -0.019 0.000 0.240 123 D C 1.190 177.554 176.300 0.107 0.000 1.062 123 D CA -0.553 53.499 54.000 0.086 0.000 0.832 123 D CB 1.620 42.506 40.800 0.143 0.000 1.135 123 D HN -0.150 nan 8.370 nan 0.000 0.484 124 R N 3.767 124.335 120.500 0.113 0.000 2.091 124 R HA -0.163 4.166 4.340 -0.019 0.000 0.238 124 R C 1.923 178.302 176.300 0.132 0.000 1.136 124 R CA 1.394 57.556 56.100 0.102 0.000 0.959 124 R CB -0.116 30.232 30.300 0.080 0.000 0.856 124 R HN 0.639 nan 8.270 nan 0.000 0.437 125 M N -0.261 119.450 119.600 0.184 0.000 2.108 125 M HA -0.200 4.268 4.480 -0.019 0.000 0.261 125 M C 1.829 178.280 176.300 0.252 0.000 1.066 125 M CA 1.757 57.208 55.300 0.252 0.000 1.107 125 M CB -0.219 32.590 32.600 0.348 0.000 1.356 125 M HN 0.265 nan 8.290 nan 0.000 0.406 126 F N 0.925 120.864 119.950 -0.019 0.000 2.146 126 F HA -0.150 4.363 4.527 -0.023 0.000 0.298 126 F C 2.288 178.017 175.800 -0.118 0.000 1.096 126 F CA 1.655 59.516 58.000 -0.233 0.000 1.275 126 F CB -0.252 38.290 39.000 -0.763 0.000 1.008 126 F HN 0.079 nan 8.300 nan 0.000 0.480 127 R N 0.045 120.568 120.500 0.038 0.000 2.081 127 R HA -0.138 4.191 4.340 -0.019 0.000 0.235 127 R C 2.262 178.531 176.300 -0.052 0.000 1.131 127 R CA 1.696 57.786 56.100 -0.016 0.000 0.960 127 R CB -0.666 29.664 30.300 0.050 0.000 0.856 127 R HN 0.363 nan 8.270 nan 0.000 0.436 128 L N 0.563 121.800 121.223 0.024 0.000 2.056 128 L HA -0.183 4.146 4.340 -0.019 0.000 0.207 128 L C 2.395 179.214 176.870 -0.084 0.000 1.078 128 L CA 1.117 56.006 54.840 0.083 0.000 0.749 128 L CB -0.402 41.806 42.059 0.249 0.000 0.901 128 L HN 0.188 nan 8.230 nan 0.000 0.433 129 L N -0.885 120.256 121.223 -0.136 0.000 2.042 129 L HA -0.233 4.096 4.340 -0.019 0.000 0.210 129 L C 2.711 179.345 176.870 -0.393 0.000 1.076 129 L CA 1.315 55.941 54.840 -0.357 0.000 0.749 129 L CB -0.443 41.510 42.059 -0.176 0.000 0.893 129 L HN 0.207 nan 8.230 nan 0.000 0.432 130 S N -0.297 115.154 115.700 -0.415 0.000 2.368 130 S HA -0.148 4.311 4.470 -0.019 0.000 0.224 130 S C 2.174 176.648 174.600 -0.211 0.000 1.029 130 S CA 1.093 59.080 58.200 -0.355 0.000 0.988 130 S CB -0.330 62.642 63.200 -0.380 0.000 0.838 130 S HN 0.505 nan 8.310 nan 0.000 0.462 131 A N 0.941 123.669 122.820 -0.153 0.000 1.902 131 A HA -0.051 4.258 4.320 -0.019 0.000 0.217 131 A C 1.903 179.439 177.584 -0.079 0.000 1.181 131 A CA 1.316 53.308 52.037 -0.074 0.000 0.623 131 A CB -0.810 18.191 19.000 0.001 0.000 0.818 131 A HN 0.492 nan 8.150 nan 0.000 0.443 132 F N 0.460 120.221 119.950 -0.315 0.000 2.146 132 F HA -0.090 4.426 4.527 -0.017 0.000 0.298 132 F C 1.918 177.561 175.800 -0.262 0.000 1.096 132 F CA 1.520 59.314 58.000 -0.342 0.000 1.275 132 F CB -0.173 38.340 39.000 -0.811 0.000 1.008 132 F HN 0.168 nan 8.300 nan 0.000 0.480 133 I N 0.058 120.493 120.570 -0.225 0.000 2.226 133 I HA -0.293 3.866 4.170 -0.019 0.000 0.245 133 I C 2.651 178.632 176.117 -0.227 0.000 1.100 133 I CA 1.253 62.419 61.300 -0.223 0.000 1.374 133 I CB -0.836 37.065 38.000 -0.164 0.000 1.057 133 I HN 0.221 nan 8.210 nan 0.000 0.413 134 A N -0.678 122.030 122.820 -0.187 0.000 1.898 134 A HA -0.182 4.127 4.320 -0.019 0.000 0.216 134 A C 0.995 178.487 177.584 -0.154 0.000 1.181 134 A CA 1.833 53.785 52.037 -0.142 0.000 0.620 134 A CB -0.089 18.848 19.000 -0.104 0.000 0.819 134 A HN 0.433 nan 8.150 nan 0.000 0.442 135 D N -2.781 117.512 120.400 -0.179 0.000 2.934 135 D HA 0.316 4.945 4.640 -0.019 0.000 0.249 135 D C 0.826 177.011 176.300 -0.191 0.000 1.293 135 D CA 0.459 54.359 54.000 -0.167 0.000 0.812 135 D CB -0.138 40.607 40.800 -0.091 0.000 1.439 135 D HN 0.059 nan 8.370 nan 0.000 0.555 136 G N 0.176 108.726 108.800 -0.417 0.000 2.471 136 G HA2 -0.068 3.881 3.960 -0.019 0.000 0.219 136 G HA3 -0.068 3.881 3.960 -0.019 0.000 0.219 136 G C 1.384 176.195 174.900 -0.148 0.000 1.125 136 G CA 0.567 45.361 45.100 -0.510 0.000 0.775 136 G HN 0.449 nan 8.290 nan 0.000 0.548 137 G N 0.005 108.711 108.800 -0.157 0.000 2.679 137 G HA2 -0.065 3.883 3.960 -0.019 0.000 0.212 137 G HA3 -0.065 3.883 3.960 -0.019 0.000 0.212 137 G C 1.557 176.438 174.900 -0.032 0.000 1.137 137 G CA 0.551 45.609 45.100 -0.070 0.000 0.787 137 G HN 0.453 nan 8.290 nan 0.000 0.534 138 R N -0.641 119.846 120.500 -0.021 0.000 2.080 138 R HA -0.110 4.219 4.340 -0.019 0.000 0.236 138 R C 0.995 177.179 176.300 -0.193 0.000 1.137 138 R CA 1.274 57.312 56.100 -0.102 0.000 0.943 138 R CB -0.255 30.009 30.300 -0.059 0.000 0.846 138 R HN 0.443 nan 8.270 nan 0.000 0.431 139 Y N -0.958 119.412 120.300 0.117 0.000 2.625 139 Y HA 0.184 4.728 4.550 -0.010 0.000 0.285 139 Y C 0.062 176.084 175.900 0.203 0.000 1.168 139 Y CA -0.766 57.450 58.100 0.193 0.000 1.250 139 Y CB 0.304 38.925 38.460 0.269 0.000 1.130 139 Y HN 0.116 nan 8.280 nan 0.000 0.526 140 C N 2.294 121.702 119.300 0.180 0.000 2.624 140 C HA 0.204 4.653 4.460 -0.019 0.000 0.397 140 C C 0.614 175.580 174.990 -0.041 0.000 1.331 140 C CA -1.146 57.935 59.018 0.106 0.000 1.716 140 C CB -1.658 26.112 27.740 0.050 0.000 2.452 140 C HN 0.357 nan 8.230 nan 0.000 0.586 141 L N 10.384 131.514 121.223 -0.155 0.000 2.477 141 L HA 0.324 4.653 4.340 -0.019 0.000 0.272 141 L C -1.876 174.862 176.870 -0.220 0.000 1.157 141 L CA -0.672 53.924 54.840 -0.408 0.000 0.889 141 L CB 0.228 41.837 42.059 -0.750 0.000 1.158 141 L HN 0.534 nan 8.230 nan 0.000 0.473 142 P HA 0.044 nan 4.420 nan 0.000 0.268 142 P C 0.296 177.546 177.300 -0.084 0.000 1.208 142 P CA -0.211 62.822 63.100 -0.112 0.000 0.777 142 P CB 0.539 32.178 31.700 -0.101 0.000 0.875 143 E N 2.394 122.568 120.200 -0.043 0.000 2.058 143 E HA -0.155 4.184 4.350 -0.019 0.000 0.194 143 E C -0.708 175.892 176.600 0.001 0.000 0.997 143 E CA 2.082 58.471 56.400 -0.018 0.000 0.801 143 E CB -2.130 27.563 29.700 -0.011 0.000 0.746 143 E HN 0.487 nan 8.360 nan 0.000 0.450 144 P HA -0.088 nan 4.420 nan 0.000 0.220 144 P C 1.077 178.504 177.300 0.211 0.000 1.148 144 P CA 0.948 64.087 63.100 0.065 0.000 0.803 144 P CB -0.034 31.708 31.700 0.070 0.000 0.782 145 L N -1.198 120.082 121.223 0.096 0.000 2.653 145 L HA 0.092 4.421 4.340 -0.019 0.000 0.232 145 L C 0.641 177.529 176.870 0.029 0.000 1.169 145 L CA -0.149 54.717 54.840 0.043 0.000 0.951 145 L CB -0.461 41.472 42.059 -0.210 0.000 1.181 145 L HN -0.052 nan 8.230 nan 0.000 0.460 146 Q N 0.674 120.537 119.800 0.106 0.000 2.286 146 Q HA 0.094 4.423 4.340 -0.019 0.000 0.267 146 Q C -1.439 174.720 176.000 0.266 0.000 1.028 146 Q CA -1.571 54.298 55.803 0.109 0.000 0.901 146 Q CB 1.124 29.908 28.738 0.077 0.000 1.183 146 Q HN -0.008 nan 8.270 nan 0.000 0.392 147 P HA -0.217 nan 4.420 nan 0.000 0.217 147 P C 1.199 178.679 177.300 0.301 0.000 1.151 147 P CA 1.744 65.034 63.100 0.317 0.000 0.849 147 P CB 0.179 32.013 31.700 0.224 0.000 0.787 148 S N -0.714 115.104 115.700 0.196 0.000 2.469 148 S HA -0.119 4.340 4.470 -0.019 0.000 0.238 148 S C 1.676 176.324 174.600 0.081 0.000 0.998 148 S CA 0.758 59.037 58.200 0.133 0.000 0.957 148 S CB -0.889 62.375 63.200 0.108 0.000 0.764 148 S HN 0.203 nan 8.310 nan 0.000 0.514 149 R N -0.451 120.076 120.500 0.045 0.000 2.310 149 R HA 0.222 4.550 4.340 -0.019 0.000 0.202 149 R C -0.783 175.295 176.300 -0.370 0.000 0.933 149 R CA 0.085 56.075 56.100 -0.183 0.000 1.054 149 R CB 0.046 30.167 30.300 -0.299 0.000 0.985 149 R HN 0.478 nan 8.270 nan 0.000 0.489 150 W N 1.020 122.382 121.300 0.104 0.000 2.882 150 W HA 0.498 5.147 4.660 -0.018 0.000 0.345 150 W C -0.087 176.481 176.519 0.081 0.000 1.125 150 W CA -1.029 56.394 57.345 0.129 0.000 1.167 150 W CB 1.286 30.895 29.460 0.249 0.000 1.431 150 W HN -0.197 nan 8.180 nan 0.000 0.543 151 M N 1.177 120.982 119.600 0.343 0.000 2.644 151 M HA 0.595 5.063 4.480 -0.019 0.000 0.273 151 M C -1.540 174.836 176.300 0.126 0.000 1.253 151 M CA -0.939 54.468 55.300 0.177 0.000 0.852 151 M CB 2.090 34.756 32.600 0.110 0.000 1.708 151 M HN 0.145 nan 8.290 nan 0.000 0.471 152 M N 2.844 122.465 119.600 0.036 0.000 2.144 152 M HA 0.466 4.935 4.480 -0.019 0.000 0.356 152 M C -0.357 175.949 176.300 0.011 0.000 1.217 152 M CA -0.238 55.048 55.300 -0.023 0.000 1.087 152 M CB 1.146 33.683 32.600 -0.105 0.000 1.609 152 M HN 0.804 nan 8.290 nan 0.000 0.467 161 P HA 0.631 nan 4.420 nan 0.000 0.277 161 P C -0.968 176.328 177.300 -0.007 0.000 1.240 161 P CA 0.125 63.222 63.100 -0.005 0.000 0.798 161 P CB 0.784 32.485 31.700 0.001 0.000 0.979 162 Q N 0.672 120.454 119.800 -0.030 0.000 2.260 162 Q HA 0.309 4.637 4.340 -0.019 0.000 0.238 162 Q C 0.163 176.137 176.000 -0.043 0.000 0.948 162 Q CA -0.232 55.517 55.803 -0.089 0.000 0.895 162 Q CB 0.364 29.023 28.738 -0.132 0.000 1.218 162 Q HN 0.604 nan 8.270 nan 0.000 0.470 163 H N -1.094 117.976 119.070 -0.001 0.000 2.508 163 H HA 0.601 5.146 4.556 -0.019 0.000 0.358 163 H C -0.808 174.520 175.328 0.000 0.000 1.212 163 H CA -0.845 55.200 56.048 -0.004 0.000 1.356 163 H CB 0.594 30.348 29.762 -0.014 0.000 1.525 163 H HN 0.429 nan 8.280 nan 0.000 0.578 164 L N 2.574 123.886 121.223 0.148 0.000 2.495 164 L HA 0.258 4.587 4.340 -0.019 0.000 0.248 164 L C -2.049 174.879 176.870 0.096 0.000 1.229 164 L CA -1.647 53.245 54.840 0.086 0.000 0.942 164 L CB 1.683 43.780 42.059 0.063 0.000 1.242 164 L HN 0.581 nan 8.230 nan 0.000 0.484 165 P HA -0.106 nan 4.420 nan 0.000 0.218 165 P C 1.649 178.968 177.300 0.032 0.000 1.149 165 P CA 0.903 64.054 63.100 0.086 0.000 0.817 165 P CB 0.350 32.122 31.700 0.121 0.000 0.785 166 G N -0.764 108.060 108.800 0.040 0.000 2.471 166 G HA2 -0.167 3.781 3.960 -0.019 0.000 0.219 166 G HA3 -0.167 3.781 3.960 -0.019 0.000 0.219 166 G C 0.704 175.617 174.900 0.022 0.000 1.125 166 G CA 0.210 45.329 45.100 0.032 0.000 0.775 166 G HN 0.330 nan 8.290 nan 0.000 0.548 167 Q N 0.247 120.047 119.800 0.000 0.000 2.340 167 Q HA 0.158 4.487 4.340 -0.019 0.000 0.249 167 Q C -1.459 174.453 176.000 -0.147 0.000 0.957 167 Q CA -1.714 54.042 55.803 -0.078 0.000 0.882 167 Q CB 1.458 30.111 28.738 -0.142 0.000 1.235 167 Q HN 0.096 nan 8.270 nan 0.000 0.439 168 P HA -0.058 nan 4.420 nan 0.000 0.229 168 P C 0.043 177.259 177.300 -0.139 0.000 1.160 168 P CA 0.633 63.666 63.100 -0.113 0.000 0.777 168 P CB 0.149 31.846 31.700 -0.005 0.000 0.814 169 C N -1.849 117.247 119.300 -0.340 0.000 3.307 169 C HA 0.738 5.187 4.460 -0.019 0.000 0.333 169 C C -1.087 173.677 174.990 -0.378 0.000 1.291 169 C CA -0.937 57.889 59.018 -0.320 0.000 1.273 169 C CB 1.778 29.335 27.740 -0.306 0.000 1.580 169 C HN 0.338 nan 8.230 nan 0.000 0.481 170 Q N 0.586 120.183 119.800 -0.338 0.000 2.605 170 Q HA 0.872 5.200 4.340 -0.019 0.000 0.296 170 Q C -1.885 173.900 176.000 -0.359 0.000 1.056 170 Q CA -0.585 55.115 55.803 -0.171 0.000 0.778 170 Q CB 2.186 30.893 28.738 -0.051 0.000 1.497 170 Q HN 0.694 nan 8.270 nan 0.000 0.443 171 F N -0.050 119.904 119.950 0.007 0.000 2.556 171 F HA 0.718 5.234 4.527 -0.019 0.000 0.314 171 F C -0.486 175.331 175.800 0.028 0.000 1.106 171 F CA -0.764 57.248 58.000 0.020 0.000 0.911 171 F CB 2.449 41.462 39.000 0.021 0.000 1.190 171 F HN 0.788 nan 8.300 nan 0.000 0.448 172 A N 3.050 125.992 122.820 0.202 0.000 2.303 172 A HA 0.806 5.115 4.320 -0.019 0.000 0.317 172 A C -1.428 176.265 177.584 0.182 0.000 1.149 172 A CA -0.471 51.656 52.037 0.151 0.000 0.822 172 A CB 0.707 19.773 19.000 0.110 0.000 1.131 172 A HN 0.582 nan 8.150 nan 0.000 0.493 173 L N 1.487 122.792 121.223 0.136 0.000 2.313 173 L HA 0.472 4.801 4.340 -0.019 0.000 0.283 173 L C 0.171 177.168 176.870 0.211 0.000 1.013 173 L CA 0.218 55.153 54.840 0.159 0.000 0.816 173 L CB 1.512 43.592 42.059 0.035 0.000 1.236 173 L HN 0.852 nan 8.230 nan 0.000 0.419 174 Q N 2.273 122.225 119.800 0.253 0.000 2.331 174 Q HA 0.777 5.106 4.340 -0.019 0.000 0.267 174 Q C -0.751 175.386 176.000 0.227 0.000 1.006 174 Q CA -0.783 55.159 55.803 0.232 0.000 0.818 174 Q CB 1.921 30.775 28.738 0.193 0.000 1.276 174 Q HN 0.784 nan 8.270 nan 0.000 0.450 175 A N 4.594 127.508 122.820 0.157 0.000 2.440 175 A HA 0.372 4.681 4.320 -0.019 0.000 0.251 175 A C -0.409 177.088 177.584 -0.145 0.000 1.089 175 A CA -0.228 51.712 52.037 -0.162 0.000 0.779 175 A CB 0.136 19.008 19.000 -0.213 0.000 1.022 175 A HN 0.806 nan 8.150 nan 0.000 0.492 176 I N 2.979 123.412 120.570 -0.227 0.000 2.315 176 I HA 0.392 4.550 4.170 -0.019 0.000 0.291 176 I C 0.117 176.132 176.117 -0.171 0.000 1.006 176 I CA -0.361 60.854 61.300 -0.141 0.000 1.265 176 I CB 1.517 39.461 38.000 -0.093 0.000 1.387 176 I HN 0.549 nan 8.210 nan 0.000 0.475 177 V N 2.310 122.135 119.914 -0.148 0.000 2.919 177 V HA 0.602 4.711 4.120 -0.019 0.000 0.316 177 V C -0.481 175.629 176.094 0.026 0.000 1.077 177 V CA -0.701 61.553 62.300 -0.077 0.000 0.977 177 V CB 1.898 33.598 31.823 -0.205 0.000 1.039 177 V HN 0.814 nan 8.190 nan 0.000 0.441 178 E N 2.929 123.212 120.200 0.138 0.000 2.489 178 E HA 0.449 4.788 4.350 -0.019 0.000 0.232 178 E C -2.196 174.500 176.600 0.160 0.000 0.990 178 E CA -1.966 54.527 56.400 0.155 0.000 0.768 178 E CB 1.963 31.712 29.700 0.083 0.000 1.270 178 E HN 0.603 nan 8.360 nan 0.000 0.423 179 P HA -0.183 nan 4.420 nan 0.000 0.218 179 P C 0.913 178.254 177.300 0.067 0.000 1.146 179 P CA 1.230 64.444 63.100 0.189 0.000 0.813 179 P CB 0.255 32.022 31.700 0.112 0.000 0.778 180 A N -0.294 122.607 122.820 0.135 0.000 2.015 180 A HA -0.148 4.160 4.320 -0.019 0.000 0.219 180 A C 1.822 179.405 177.584 -0.002 0.000 1.163 180 A CA 1.427 53.523 52.037 0.098 0.000 0.646 180 A CB -0.652 18.422 19.000 0.123 0.000 0.806 180 A HN 0.191 nan 8.150 nan 0.000 0.448 181 K N -1.040 119.321 120.400 -0.066 0.000 2.413 181 K HA 0.162 4.471 4.320 -0.019 0.000 0.204 181 K C -0.488 175.934 176.600 -0.295 0.000 1.041 181 K CA -0.201 56.012 56.287 -0.124 0.000 1.082 181 K CB 0.482 32.944 32.500 -0.063 0.000 0.871 181 K HN 0.363 nan 8.250 nan 0.000 0.535 182 K N 1.623 121.677 120.400 -0.576 0.000 3.078 182 K HA -0.234 4.075 4.320 -0.019 0.000 0.261 182 K C -0.221 175.919 176.600 -0.767 0.000 0.947 182 K CA 0.623 56.088 56.287 -1.370 0.000 0.702 182 K CB -1.076 30.697 32.500 -1.213 0.000 1.318 182 K HN 0.257 nan 8.250 nan 0.000 0.473 183 R N 0.723 121.057 120.500 -0.277 0.000 2.562 183 R HA 0.355 4.683 4.340 -0.019 0.000 0.298 183 R C -0.598 175.819 176.300 0.195 0.000 0.961 183 R CA -0.683 55.433 56.100 0.028 0.000 0.881 183 R CB 1.471 31.779 30.300 0.012 0.000 1.159 183 R HN -0.015 nan 8.270 nan 0.000 0.450 184 V N 3.453 123.479 119.914 0.186 0.000 2.432 184 V HA 0.057 4.166 4.120 -0.019 0.000 0.271 184 V C 1.160 177.247 176.094 -0.011 0.000 1.046 184 V CA 0.154 62.440 62.300 -0.023 0.000 0.945 184 V CB 1.322 32.959 31.823 -0.309 0.000 0.992 184 V HN 0.968 nan 8.190 nan 0.000 0.471 185 S N 3.483 119.139 115.700 -0.072 0.000 2.387 185 S HA 0.080 4.539 4.470 -0.019 0.000 0.221 185 S C 0.800 175.390 174.600 -0.017 0.000 1.041 185 S CA 0.800 58.999 58.200 -0.001 0.000 0.959 185 S CB 0.172 63.357 63.200 -0.024 0.000 0.843 185 S HN 1.073 nan 8.310 nan 0.000 0.488 186 S N -1.184 114.391 115.700 -0.207 0.000 2.636 186 S HA 0.663 5.122 4.470 -0.019 0.000 0.268 186 S C -1.599 172.734 174.600 -0.444 0.000 1.159 186 S CA -0.943 57.149 58.200 -0.181 0.000 0.815 186 S CB 0.633 63.826 63.200 -0.011 0.000 1.130 186 S HN 0.181 nan 8.310 nan 0.000 0.471 187 F N 0.943 120.909 119.950 0.027 0.000 2.507 187 F HA 0.577 5.092 4.527 -0.019 0.000 0.325 187 F C 0.310 176.141 175.800 0.052 0.000 1.116 187 F CA -0.460 57.555 58.000 0.025 0.000 0.930 187 F CB 1.983 40.992 39.000 0.014 0.000 1.146 187 F HN 0.803 nan 8.300 nan 0.000 0.447 188 E N 2.370 122.706 120.200 0.226 0.000 2.174 188 E HA 0.639 4.978 4.350 -0.019 0.000 0.282 188 E C -0.983 175.731 176.600 0.191 0.000 0.992 188 E CA -0.773 55.733 56.400 0.176 0.000 0.803 188 E CB 1.262 31.047 29.700 0.141 0.000 1.090 188 E HN 0.727 nan 8.360 nan 0.000 0.396 189 A N 5.687 128.599 122.820 0.154 0.000 2.309 189 A HA 0.408 4.717 4.320 -0.019 0.000 0.290 189 A C -0.685 177.086 177.584 0.312 0.000 1.206 189 A CA -0.393 51.749 52.037 0.175 0.000 0.850 189 A CB 0.113 19.066 19.000 -0.078 0.000 1.118 189 A HN 0.668 nan 8.150 nan 0.000 0.523 190 L N 3.665 125.115 121.223 0.377 0.000 2.333 190 L HA 0.452 4.780 4.340 -0.019 0.000 0.280 190 L C 0.085 177.094 176.870 0.230 0.000 1.004 190 L CA -0.465 54.556 54.840 0.302 0.000 0.820 190 L CB 1.688 43.864 42.059 0.195 0.000 1.247 190 L HN 0.729 nan 8.230 nan 0.000 0.416 191 I N 3.760 124.369 120.570 0.065 0.000 2.692 191 I HA 0.166 4.325 4.170 -0.019 0.000 0.284 191 I C -0.240 175.702 176.117 -0.293 0.000 1.159 191 I CA 0.052 61.050 61.300 -0.503 0.000 1.423 191 I CB 0.074 37.858 38.000 -0.360 0.000 1.380 191 I HN 0.618 nan 8.210 nan 0.000 0.580 192 R N 4.800 125.058 120.500 -0.404 0.000 2.795 192 R HA 0.359 4.688 4.340 -0.019 0.000 0.275 192 R C -0.644 175.524 176.300 -0.221 0.000 0.981 192 R CA -0.701 55.272 56.100 -0.212 0.000 0.917 192 R CB 1.884 32.102 30.300 -0.136 0.000 1.202 192 R HN 0.766 nan 8.270 nan 0.000 0.469 193 S N 0.904 116.514 115.700 -0.150 0.000 2.614 193 S HA 0.239 4.697 4.470 -0.019 0.000 0.265 193 S C -1.680 172.843 174.600 -0.128 0.000 1.303 193 S CA -0.877 57.238 58.200 -0.142 0.000 1.000 193 S CB 1.067 64.196 63.200 -0.118 0.000 0.935 193 S HN 0.275 nan 8.310 nan 0.000 0.551 194 P HA -0.064 nan 4.420 nan 0.000 0.218 194 P C 1.094 178.339 177.300 -0.093 0.000 1.146 194 P CA 1.523 64.568 63.100 -0.092 0.000 0.813 194 P CB -0.389 31.262 31.700 -0.081 0.000 0.778 195 T N -5.550 108.941 114.554 -0.106 0.000 3.235 195 T HA 0.424 4.762 4.350 -0.019 0.000 0.251 195 T C 1.365 175.984 174.700 -0.136 0.000 1.060 195 T CA 0.190 62.213 62.100 -0.128 0.000 0.949 195 T CB -0.762 68.044 68.868 -0.104 0.000 1.020 195 T HN 0.235 nan 8.240 nan 0.000 0.564 196 G N 0.513 109.243 108.800 -0.117 0.000 2.148 196 G HA2 -0.105 3.844 3.960 -0.019 0.000 0.254 196 G HA3 -0.105 3.844 3.960 -0.019 0.000 0.254 196 G C 0.475 175.332 174.900 -0.072 0.000 0.981 196 G CA -0.276 44.768 45.100 -0.093 0.000 0.670 196 G HN 1.013 nan 8.290 nan 0.000 0.528 197 G N 0.043 108.798 108.800 -0.075 0.000 2.651 197 G HA2 0.627 4.576 3.960 -0.019 0.000 0.260 197 G HA3 0.627 4.576 3.960 -0.019 0.000 0.260 197 G C 0.801 175.677 174.900 -0.040 0.000 1.216 197 G CA 0.880 45.948 45.100 -0.054 0.000 0.913 197 G HN 1.636 nan 8.290 nan 0.000 0.535 198 S N 0.174 115.866 115.700 -0.014 0.000 2.608 198 S HA 0.266 4.725 4.470 -0.019 0.000 0.261 198 S C -1.515 173.102 174.600 0.028 0.000 1.314 198 S CA -0.744 57.464 58.200 0.014 0.000 0.992 198 S CB 1.571 64.790 63.200 0.031 0.000 0.935 198 S HN 0.241 nan 8.310 nan 0.000 0.564 199 P HA -0.080 nan 4.420 nan 0.000 0.217 199 P C 1.515 178.956 177.300 0.235 0.000 1.148 199 P CA 0.679 63.881 63.100 0.170 0.000 0.828 199 P CB -0.201 31.624 31.700 0.208 0.000 0.783 200 V N 0.180 120.174 119.914 0.135 0.000 2.295 200 V HA -0.256 3.853 4.120 -0.019 0.000 0.246 200 V C 2.278 178.419 176.094 0.078 0.000 1.049 200 V CA 1.899 64.261 62.300 0.105 0.000 1.024 200 V CB -1.186 30.667 31.823 0.051 0.000 0.648 200 V HN 0.194 nan 8.190 nan 0.000 0.447 201 E N -0.493 119.727 120.200 0.033 0.000 2.077 201 E HA -0.276 4.063 4.350 -0.019 0.000 0.193 201 E C 2.099 178.671 176.600 -0.047 0.000 0.989 201 E CA 1.638 58.031 56.400 -0.012 0.000 0.800 201 E CB -0.276 29.407 29.700 -0.029 0.000 0.746 201 E HN 0.500 nan 8.360 nan 0.000 0.452 202 M N 0.262 119.825 119.600 -0.061 0.000 2.065 202 M HA -0.181 4.288 4.480 -0.019 0.000 0.259 202 M C 1.690 177.826 176.300 -0.273 0.000 1.071 202 M CA 1.748 56.939 55.300 -0.183 0.000 1.109 202 M CB -0.344 32.130 32.600 -0.210 0.000 1.313 202 M HN 0.032 nan 8.290 nan 0.000 0.408 203 F N 0.047 119.940 119.950 -0.094 0.000 2.325 203 F HA 0.073 4.590 4.527 -0.018 0.000 0.299 203 F C 2.372 178.083 175.800 -0.148 0.000 1.090 203 F CA 1.127 59.051 58.000 -0.126 0.000 1.392 203 F CB -1.059 37.919 39.000 -0.038 0.000 1.053 203 F HN 0.290 nan 8.300 nan 0.000 0.521 204 A N -0.099 122.749 122.820 0.047 0.000 1.972 204 A HA -0.057 4.252 4.320 -0.019 0.000 0.219 204 A C 2.304 179.845 177.584 -0.073 0.000 1.169 204 A CA 1.569 53.598 52.037 -0.013 0.000 0.635 204 A CB -1.085 17.907 19.000 -0.013 0.000 0.810 204 A HN 0.267 nan 8.150 nan 0.000 0.446 205 A N -1.143 121.600 122.820 -0.128 0.000 2.206 205 A HA 0.334 4.643 4.320 -0.019 0.000 0.211 205 A C 0.709 178.161 177.584 -0.218 0.000 1.158 205 A CA 0.261 52.200 52.037 -0.163 0.000 0.761 205 A CB -0.165 18.727 19.000 -0.181 0.000 0.801 205 A HN 0.335 nan 8.150 nan 0.000 0.473 206 I N 0.185 120.597 120.570 -0.264 0.000 2.437 206 I HA 0.424 4.583 4.170 -0.019 0.000 0.298 206 I C 0.783 176.810 176.117 -0.151 0.000 0.984 206 I CA -0.959 60.162 61.300 -0.298 0.000 1.214 206 I CB 0.966 38.656 38.000 -0.516 0.000 1.365 206 I HN 0.170 nan 8.210 nan 0.000 0.469 207 A N 4.226 126.975 122.820 -0.119 0.000 2.520 207 A HA 0.372 4.681 4.320 -0.019 0.000 0.245 207 A C 1.396 178.939 177.584 -0.067 0.000 1.072 207 A CA 0.432 52.423 52.037 -0.076 0.000 0.761 207 A CB 0.232 19.197 19.000 -0.058 0.000 1.004 207 A HN 0.986 nan 8.150 nan 0.000 0.499 208 A N 1.696 124.476 122.820 -0.067 0.000 1.997 208 A HA -0.212 4.096 4.320 -0.019 0.000 0.221 208 A C 1.825 179.346 177.584 -0.105 0.000 1.172 208 A CA 2.109 54.093 52.037 -0.089 0.000 0.645 208 A CB -0.474 18.478 19.000 -0.081 0.000 0.813 208 A HN 0.966 nan 8.150 nan 0.000 0.454 209 E N -0.763 119.397 120.200 -0.068 0.000 2.347 209 E HA -0.127 4.212 4.350 -0.019 0.000 0.196 209 E C 0.325 176.912 176.600 -0.021 0.000 1.008 209 E CA 0.978 57.348 56.400 -0.049 0.000 0.852 209 E CB 0.088 29.769 29.700 -0.032 0.000 0.783 209 E HN 0.555 nan 8.360 nan 0.000 0.505 210 D N -0.823 119.570 120.400 -0.012 0.000 2.433 210 D HA 0.080 4.708 4.640 -0.019 0.000 0.211 210 D C 1.253 177.617 176.300 0.106 0.000 1.114 210 D CA -0.070 53.956 54.000 0.044 0.000 0.837 210 D CB 0.258 41.075 40.800 0.028 0.000 0.984 210 D HN 0.087 nan 8.370 nan 0.000 0.505 211 R N -0.056 120.472 120.500 0.047 0.000 2.066 211 R HA -0.108 4.221 4.340 -0.019 0.000 0.232 211 R C 1.732 178.206 176.300 0.291 0.000 1.131 211 R CA 1.077 57.279 56.100 0.170 0.000 0.955 211 R CB -0.148 30.155 30.300 0.005 0.000 0.851 211 R HN 0.156 nan 8.270 nan 0.000 0.432 212 Y N 0.544 120.969 120.300 0.208 0.000 2.097 212 Y HA -0.220 4.319 4.550 -0.019 0.000 0.282 212 Y C 2.516 178.524 175.900 0.181 0.000 1.152 212 Y CA 1.321 59.537 58.100 0.193 0.000 1.136 212 Y CB -0.592 37.977 38.460 0.181 0.000 0.975 212 Y HN 0.009 nan 8.280 nan 0.000 0.498 213 R N -0.472 120.217 120.500 0.316 0.000 2.081 213 R HA -0.212 4.117 4.340 -0.019 0.000 0.235 213 R C 2.294 178.681 176.300 0.146 0.000 1.131 213 R CA 1.630 57.841 56.100 0.185 0.000 0.960 213 R CB -0.766 29.623 30.300 0.148 0.000 0.856 213 R HN 0.333 nan 8.270 nan 0.000 0.436 214 F N 1.618 121.622 119.950 0.089 0.000 2.095 214 F HA -0.267 4.249 4.527 -0.019 0.000 0.298 214 F C 2.011 177.869 175.800 0.096 0.000 1.104 214 F CA 2.177 60.211 58.000 0.057 0.000 1.232 214 F CB -0.421 38.588 39.000 0.015 0.000 0.987 214 F HN 0.140 nan 8.300 nan 0.000 0.475 215 D N 0.417 121.006 120.400 0.314 0.000 2.106 215 D HA -0.234 4.394 4.640 -0.019 0.000 0.191 215 D C 2.159 178.497 176.300 0.064 0.000 0.997 215 D CA 1.674 55.865 54.000 0.319 0.000 0.834 215 D CB -0.502 40.609 40.800 0.519 0.000 0.956 215 D HN 0.329 nan 8.370 nan 0.000 0.448 216 L N 0.944 122.166 121.223 -0.003 0.000 1.989 216 L HA -0.113 4.216 4.340 -0.019 0.000 0.211 216 L C 2.072 178.702 176.870 -0.401 0.000 1.071 216 L CA 1.911 56.635 54.840 -0.194 0.000 0.749 216 L CB -0.607 41.256 42.059 -0.327 0.000 0.890 216 L HN 0.077 nan 8.230 nan 0.000 0.431 217 E N -0.930 118.988 120.200 -0.470 0.000 2.274 217 E HA -0.139 4.200 4.350 -0.019 0.000 0.194 217 E C 2.128 178.722 176.600 -0.011 0.000 0.996 217 E CA 0.960 57.128 56.400 -0.386 0.000 0.840 217 E CB -0.116 29.456 29.700 -0.213 0.000 0.772 217 E HN 0.722 nan 8.360 nan 0.000 0.491 218 S N 1.190 116.768 115.700 -0.205 0.000 2.419 218 S HA -0.115 4.344 4.470 -0.019 0.000 0.233 218 S C 1.713 176.446 174.600 0.222 0.000 1.016 218 S CA 0.658 58.804 58.200 -0.089 0.000 0.974 218 S CB -0.052 62.891 63.200 -0.429 0.000 0.786 218 S HN 0.047 nan 8.310 nan 0.000 0.492 219 K N 1.913 122.338 120.400 0.042 0.000 2.362 219 K HA 0.216 4.525 4.320 -0.019 0.000 0.200 219 K C 2.273 178.626 176.600 -0.412 0.000 1.046 219 K CA 1.000 57.098 56.287 -0.315 0.000 0.952 219 K CB -1.049 31.250 32.500 -0.336 0.000 0.753 219 K HN 0.540 nan 8.250 nan 0.000 0.466 220 A N 0.411 123.278 122.820 0.078 0.000 1.978 220 A HA -0.177 4.131 4.320 -0.019 0.000 0.220 220 A C 1.844 179.348 177.584 -0.134 0.000 1.170 220 A CA 1.223 53.273 52.037 0.021 0.000 0.636 220 A CB -0.604 18.409 19.000 0.022 0.000 0.810 220 A HN 0.294 nan 8.150 nan 0.000 0.448 221 Y N -0.497 119.807 120.300 0.007 0.000 2.337 221 Y HA 0.069 4.608 4.550 -0.019 0.000 0.293 221 Y C 2.817 178.658 175.900 -0.099 0.000 1.123 221 Y CA 0.680 58.811 58.100 0.053 0.000 1.201 221 Y CB -0.340 38.250 38.460 0.217 0.000 1.011 221 Y HN 0.318 nan 8.280 nan 0.000 0.545 222 A N -0.050 122.532 122.820 -0.397 0.000 1.898 222 A HA -0.126 4.183 4.320 -0.019 0.000 0.216 222 A C 1.785 179.187 177.584 -0.303 0.000 1.181 222 A CA 1.416 53.006 52.037 -0.745 0.000 0.620 222 A CB -1.030 17.117 19.000 -1.422 0.000 0.819 222 A HN 0.374 nan 8.150 nan 0.000 0.442 223 F N 0.251 120.108 119.950 -0.156 0.000 2.146 223 F HA 0.004 4.520 4.527 -0.019 0.000 0.298 223 F C 2.800 178.551 175.800 -0.082 0.000 1.096 223 F CA 0.289 58.227 58.000 -0.105 0.000 1.275 223 F CB -1.122 37.816 39.000 -0.104 0.000 1.008 223 F HN 0.256 nan 8.300 nan 0.000 0.480 224 A N 0.128 123.004 122.820 0.094 0.000 1.902 224 A HA -0.166 4.143 4.320 -0.019 0.000 0.217 224 A C 2.197 179.806 177.584 0.043 0.000 1.181 224 A CA 1.627 53.687 52.037 0.039 0.000 0.623 224 A CB -1.168 17.829 19.000 -0.006 0.000 0.818 224 A HN 0.333 nan 8.150 nan 0.000 0.443 225 L N -0.203 121.050 121.223 0.049 0.000 2.017 225 L HA -0.084 4.245 4.340 -0.019 0.000 0.208 225 L C 2.665 179.541 176.870 0.010 0.000 1.073 225 L CA 2.370 57.233 54.840 0.039 0.000 0.745 225 L CB -0.812 41.279 42.059 0.053 0.000 0.894 225 L HN 0.337 nan 8.230 nan 0.000 0.432 226 A N -0.655 122.176 122.820 0.018 0.000 1.933 226 A HA -0.041 4.268 4.320 -0.019 0.000 0.218 226 A C 2.324 179.923 177.584 0.025 0.000 1.175 226 A CA 1.450 53.499 52.037 0.020 0.000 0.628 226 A CB -1.550 17.495 19.000 0.076 0.000 0.814 226 A HN 0.543 nan 8.150 nan 0.000 0.444 227 G N -0.956 107.865 108.800 0.034 0.000 2.408 227 G HA2 -0.191 3.758 3.960 -0.019 0.000 0.217 227 G HA3 -0.191 3.758 3.960 -0.019 0.000 0.217 227 G C 1.606 176.510 174.900 0.007 0.000 1.150 227 G CA 0.979 46.089 45.100 0.016 0.000 0.776 227 G HN 0.632 nan 8.290 nan 0.000 0.542 228 Q N -0.530 119.274 119.800 0.007 0.000 2.123 228 Q HA 0.178 4.507 4.340 -0.019 0.000 0.199 228 Q C 0.828 176.825 176.000 -0.004 0.000 0.966 228 Q CA 0.035 55.840 55.803 0.003 0.000 0.845 228 Q CB -0.065 28.678 28.738 0.008 0.000 0.907 228 Q HN 0.344 nan 8.270 nan 0.000 0.439 229 L N 2.891 124.104 121.223 -0.016 0.000 2.439 229 L HA 0.108 4.436 4.340 -0.019 0.000 0.269 229 L C -1.962 174.902 176.870 -0.010 0.000 1.179 229 L CA -1.762 53.057 54.840 -0.034 0.000 0.828 229 L CB 0.238 42.241 42.059 -0.093 0.000 1.106 229 L HN 0.016 nan 8.230 nan 0.000 0.467 230 P HA -0.015 nan 4.420 nan 0.000 0.266 230 P C -0.226 177.122 177.300 0.080 0.000 1.419 230 P CA 0.133 63.256 63.100 0.039 0.000 1.112 230 P CB 0.213 31.943 31.700 0.050 0.000 1.438 231 L N 3.277 124.547 121.223 0.078 0.000 2.437 231 L HA 0.208 4.536 4.340 -0.019 0.000 0.243 231 L C 0.891 177.848 176.870 0.145 0.000 1.346 231 L CA -0.206 54.722 54.840 0.146 0.000 1.233 231 L CB -0.481 41.644 42.059 0.109 0.000 1.436 231 L HN 0.330 nan 8.230 nan 0.000 0.416 232 G N 2.067 110.964 108.800 0.162 0.000 2.778 232 G HA2 0.065 4.014 3.960 -0.019 0.000 0.287 232 G HA3 0.065 4.014 3.960 -0.019 0.000 0.287 232 G C 0.787 175.638 174.900 -0.081 0.000 0.747 232 G CA -0.174 44.952 45.100 0.044 0.000 1.961 232 G HN 0.757 nan 8.290 nan 0.000 0.539 233 K N 0.128 120.505 120.400 -0.039 0.000 3.472 233 K HA -0.236 4.073 4.320 -0.019 0.000 0.315 233 K C 0.314 176.866 176.600 -0.081 0.000 1.320 233 K CA 1.111 57.354 56.287 -0.072 0.000 0.962 233 K CB -1.564 30.869 32.500 -0.111 0.000 1.251 233 K HN 0.751 nan 8.250 nan 0.000 0.443 234 H N 0.793 119.924 119.070 0.102 0.000 2.607 234 H HA 0.203 4.748 4.556 -0.019 0.000 0.367 234 H C 0.606 176.006 175.328 0.120 0.000 1.181 234 H CA -0.177 55.945 56.048 0.123 0.000 1.402 234 H CB 0.787 30.691 29.762 0.237 0.000 1.474 234 H HN 0.121 nan 8.280 nan 0.000 0.596 235 Q N 1.526 121.474 119.800 0.247 0.000 2.230 235 Q HA 0.328 4.657 4.340 -0.019 0.000 0.248 235 Q C -1.452 174.673 176.000 0.209 0.000 0.915 235 Q CA -1.014 54.891 55.803 0.170 0.000 0.900 235 Q CB 0.918 29.722 28.738 0.110 0.000 1.229 235 Q HN 0.415 nan 8.270 nan 0.000 0.439 236 L N 3.112 124.446 121.223 0.185 0.000 2.319 236 L HA 0.655 4.984 4.340 -0.019 0.000 0.281 236 L C -1.303 175.665 176.870 0.165 0.000 1.005 236 L CA -0.126 54.833 54.840 0.198 0.000 0.828 236 L CB 1.335 43.516 42.059 0.203 0.000 1.227 236 L HN 0.695 nan 8.230 nan 0.000 0.415 237 A N 6.620 129.528 122.820 0.148 0.000 2.309 237 A HA 0.766 5.074 4.320 -0.019 0.000 0.298 237 A C -0.432 177.218 177.584 0.111 0.000 1.165 237 A CA -0.519 51.594 52.037 0.127 0.000 0.821 237 A CB 0.265 19.332 19.000 0.112 0.000 1.102 237 A HN 0.812 nan 8.150 nan 0.000 0.500 238 I N -0.327 120.306 120.570 0.105 0.000 2.785 238 I HA 0.520 4.679 4.170 -0.019 0.000 0.302 238 I C -0.792 175.392 176.117 0.111 0.000 1.069 238 I CA -1.067 60.274 61.300 0.069 0.000 1.045 238 I CB 2.266 40.256 38.000 -0.016 0.000 1.236 238 I HN 0.431 nan 8.210 nan 0.000 0.429 239 N N 5.345 124.126 118.700 0.136 0.000 2.419 239 N HA 0.641 5.369 4.740 -0.019 0.000 0.277 239 N C -1.268 174.338 175.510 0.159 0.000 1.006 239 N CA -0.359 52.782 53.050 0.152 0.000 0.923 239 N CB 2.402 40.991 38.487 0.170 0.000 1.140 239 N HN 0.513 nan 8.380 nan 0.000 0.488 240 L N 2.239 123.547 121.223 0.141 0.000 2.431 240 L HA 0.465 4.794 4.340 -0.019 0.000 0.266 240 L C -0.290 176.655 176.870 0.124 0.000 0.978 240 L CA -0.764 54.161 54.840 0.142 0.000 0.822 240 L CB 2.395 44.533 42.059 0.131 0.000 1.310 240 L HN 0.249 nan 8.230 nan 0.000 0.409 241 L N 3.557 124.857 121.223 0.129 0.000 2.439 241 L HA 0.182 4.511 4.340 -0.019 0.000 0.269 241 L C -1.362 175.570 176.870 0.103 0.000 1.179 241 L CA -1.358 53.555 54.840 0.121 0.000 0.828 241 L CB 0.551 42.724 42.059 0.190 0.000 1.106 241 L HN 0.401 nan 8.230 nan 0.000 0.467 242 P HA -0.179 nan 4.420 nan 0.000 0.216 242 P C 1.400 178.667 177.300 -0.055 0.000 1.154 242 P CA 1.505 64.628 63.100 0.038 0.000 0.865 242 P CB 0.118 31.812 31.700 -0.011 0.000 0.789 243 G N -0.871 107.817 108.800 -0.187 0.000 2.432 243 G HA2 -0.236 3.713 3.960 -0.019 0.000 0.219 243 G HA3 -0.236 3.713 3.960 -0.019 0.000 0.219 243 G C 1.600 176.185 174.900 -0.525 0.000 1.135 243 G CA 0.987 45.694 45.100 -0.654 0.000 0.767 243 G HN 0.223 nan 8.290 nan 0.000 0.550 244 S N 0.490 116.128 115.700 -0.103 0.000 2.382 244 S HA -0.024 4.435 4.470 -0.019 0.000 0.228 244 S C 2.218 176.846 174.600 0.046 0.000 1.027 244 S CA 0.881 59.161 58.200 0.134 0.000 0.991 244 S CB -0.180 63.157 63.200 0.228 0.000 0.823 244 S HN 0.310 nan 8.310 nan 0.000 0.469 245 L N -0.709 120.528 121.223 0.024 0.000 2.162 245 L HA 0.050 4.379 4.340 -0.019 0.000 0.205 245 L C 2.246 179.131 176.870 0.025 0.000 1.086 245 L CA 1.041 55.892 54.840 0.019 0.000 0.778 245 L CB -0.383 41.696 42.059 0.032 0.000 0.928 245 L HN 0.335 nan 8.230 nan 0.000 0.446 246 Y N -0.496 119.681 120.300 -0.204 0.000 2.206 246 Y HA -0.079 4.460 4.550 -0.018 0.000 0.292 246 Y C 1.371 177.091 175.900 -0.299 0.000 1.123 246 Y CA 0.820 58.736 58.100 -0.307 0.000 1.142 246 Y CB 0.328 38.489 38.460 -0.498 0.000 1.006 246 Y HN 0.144 nan 8.280 nan 0.000 0.518 247 H N 1.333 120.275 119.070 -0.214 0.000 2.799 247 H HA 0.208 4.753 4.556 -0.019 0.000 0.225 247 H C -0.934 174.364 175.328 -0.049 0.000 1.904 247 H CA 0.381 56.282 56.048 -0.245 0.000 1.344 247 H CB -1.182 28.473 29.762 -0.179 0.000 1.744 247 H HN 0.376 nan 8.280 nan 0.000 0.542 248 H N 1.208 120.223 119.070 -0.092 0.000 3.151 248 H HA 0.072 4.616 4.556 -0.019 0.000 0.333 248 H C -2.003 173.296 175.328 -0.050 0.000 1.093 248 H CA -1.105 54.914 56.048 -0.048 0.000 1.342 248 H CB 2.410 32.144 29.762 -0.046 0.000 1.983 248 H HN 0.133 nan 8.280 nan 0.000 0.503 249 P HA -0.084 nan 4.420 nan 0.000 0.216 249 P C 0.074 177.453 177.300 0.132 0.000 1.150 249 P CA 1.246 64.364 63.100 0.029 0.000 0.843 249 P CB 0.603 32.294 31.700 -0.015 0.000 0.787 250 D N -2.004 118.583 120.400 0.312 0.000 2.527 250 D HA 0.397 5.026 4.640 -0.019 0.000 0.242 250 D C 0.731 177.163 176.300 0.221 0.000 1.285 250 D CA -0.351 53.785 54.000 0.227 0.000 0.886 250 D CB 0.329 41.230 40.800 0.170 0.000 1.402 250 D HN -0.112 nan 8.370 nan 0.000 0.528 251 A N 1.334 124.201 122.820 0.078 0.000 1.929 251 A HA -0.027 4.281 4.320 -0.019 0.000 0.216 251 A C 2.045 179.659 177.584 0.049 0.000 1.176 251 A CA 1.212 53.172 52.037 -0.128 0.000 0.628 251 A CB -0.167 18.767 19.000 -0.110 0.000 0.816 251 A HN 0.390 nan 8.150 nan 0.000 0.444 252 V N -0.047 119.903 119.914 0.060 0.000 2.343 252 V HA -0.176 3.933 4.120 -0.019 0.000 0.247 252 V C 2.811 178.951 176.094 0.077 0.000 1.051 252 V CA 1.984 64.322 62.300 0.063 0.000 1.036 252 V CB -1.398 30.441 31.823 0.026 0.000 0.654 252 V HN 0.590 nan 8.190 nan 0.000 0.451 253 G N -1.648 107.203 108.800 0.085 0.000 2.418 253 G HA2 -0.312 3.637 3.960 -0.019 0.000 0.217 253 G HA3 -0.312 3.637 3.960 -0.019 0.000 0.217 253 G C 1.369 176.322 174.900 0.088 0.000 1.158 253 G CA 0.707 45.850 45.100 0.072 0.000 0.771 253 G HN 0.612 nan 8.290 nan 0.000 0.545 254 W N 1.159 122.441 121.300 -0.030 0.000 2.333 254 W HA -0.050 4.598 4.660 -0.019 0.000 0.316 254 W C 2.408 178.922 176.519 -0.008 0.000 1.215 254 W CA 1.432 58.757 57.345 -0.034 0.000 1.278 254 W CB -0.304 29.067 29.460 -0.150 0.000 1.154 254 W HN 0.126 nan 8.180 nan 0.000 0.486 255 L N -0.123 121.331 121.223 0.384 0.000 2.042 255 L HA -0.283 4.046 4.340 -0.019 0.000 0.210 255 L C 2.507 179.352 176.870 -0.041 0.000 1.076 255 L CA 1.546 56.565 54.840 0.299 0.000 0.749 255 L CB -0.891 41.371 42.059 0.339 0.000 0.893 255 L HN 0.103 nan 8.230 nan 0.000 0.432 256 M N 0.037 119.603 119.600 -0.057 0.000 2.080 256 M HA -0.244 4.225 4.480 -0.019 0.000 0.260 256 M C 1.755 177.930 176.300 -0.208 0.000 1.068 256 M CA 1.879 57.101 55.300 -0.130 0.000 1.109 256 M CB -0.404 32.153 32.600 -0.072 0.000 1.342 256 M HN 0.138 nan 8.290 nan 0.000 0.405 257 D N -1.187 119.075 120.400 -0.229 0.000 2.117 257 D HA -0.138 4.491 4.640 -0.019 0.000 0.197 257 D C 2.156 178.247 176.300 -0.348 0.000 0.987 257 D CA 1.547 55.385 54.000 -0.271 0.000 0.829 257 D CB -0.495 40.133 40.800 -0.287 0.000 0.961 257 D HN 0.364 nan 8.370 nan 0.000 0.460 258 S N 0.131 115.545 115.700 -0.476 0.000 2.355 258 S HA -0.111 4.348 4.470 -0.019 0.000 0.222 258 S C 2.014 176.405 174.600 -0.349 0.000 1.031 258 S CA 0.988 58.937 58.200 -0.419 0.000 0.993 258 S CB -0.150 62.759 63.200 -0.484 0.000 0.859 258 S HN 0.275 nan 8.310 nan 0.000 0.453 259 L N 0.336 121.176 121.223 -0.638 0.000 2.156 259 L HA 0.224 4.552 4.340 -0.019 0.000 0.208 259 L C 2.073 178.675 176.870 -0.446 0.000 1.095 259 L CA 1.371 55.655 54.840 -0.927 0.000 0.770 259 L CB -0.815 40.464 42.059 -1.298 0.000 0.914 259 L HN 0.231 nan 8.230 nan 0.000 0.439 260 L N 0.503 121.532 121.223 -0.323 0.000 2.017 260 L HA -0.129 4.199 4.340 -0.019 0.000 0.208 260 L C 2.960 179.727 176.870 -0.171 0.000 1.073 260 L CA 1.336 56.050 54.840 -0.209 0.000 0.745 260 L CB -0.809 41.147 42.059 -0.171 0.000 0.894 260 L HN 0.452 nan 8.230 nan 0.000 0.432 261 A N -0.226 122.486 122.820 -0.179 0.000 1.933 261 A HA -0.143 4.165 4.320 -0.019 0.000 0.218 261 A C 2.285 179.803 177.584 -0.110 0.000 1.175 261 A CA 1.630 53.586 52.037 -0.136 0.000 0.628 261 A CB -0.647 18.265 19.000 -0.146 0.000 0.814 261 A HN 0.409 nan 8.150 nan 0.000 0.444 262 A N -1.712 121.036 122.820 -0.121 0.000 2.235 262 A HA 0.410 4.719 4.320 -0.019 0.000 0.208 262 A C 1.684 179.228 177.584 -0.067 0.000 1.172 262 A CA 1.144 53.138 52.037 -0.072 0.000 0.786 262 A CB -1.038 17.948 19.000 -0.023 0.000 0.804 262 A HN 1.918 nan 8.150 nan 0.000 0.479 263 G N -1.793 106.954 108.800 -0.088 0.000 2.137 263 G HA2 -0.173 3.775 3.960 -0.019 0.000 0.237 263 G HA3 -0.173 3.775 3.960 -0.019 0.000 0.237 263 G C -0.153 174.704 174.900 -0.071 0.000 1.002 263 G CA 0.404 45.463 45.100 -0.068 0.000 0.702 263 G HN 0.372 nan 8.290 nan 0.000 0.515 264 L N -0.369 120.786 121.223 -0.113 0.000 2.331 264 L HA 0.857 5.186 4.340 -0.019 0.000 0.268 264 L C 0.791 177.585 176.870 -0.127 0.000 1.015 264 L CA -0.994 53.778 54.840 -0.113 0.000 0.807 264 L CB 0.960 42.925 42.059 -0.156 0.000 1.293 264 L HN 0.030 nan 8.230 nan 0.000 0.451 265 R N 0.810 121.253 120.500 -0.095 0.000 2.720 265 R HA 0.393 4.722 4.340 -0.019 0.000 0.272 265 R C -1.856 174.390 176.300 -0.091 0.000 0.991 265 R CA -2.142 53.908 56.100 -0.083 0.000 1.010 265 R CB 0.810 31.081 30.300 -0.048 0.000 1.141 265 R HN 0.260 nan 8.270 nan 0.000 0.494 266 P HA -0.144 nan 4.420 nan 0.000 0.215 266 P C 0.594 177.877 177.300 -0.029 0.000 1.157 266 P CA 1.278 64.339 63.100 -0.065 0.000 0.863 266 P CB 0.095 31.765 31.700 -0.051 0.000 0.787 267 D N -0.399 119.990 120.400 -0.018 0.000 2.351 267 D HA -0.214 4.415 4.640 -0.019 0.000 0.216 267 D C 1.727 178.036 176.300 0.014 0.000 0.968 267 D CA 0.798 54.798 54.000 0.001 0.000 0.899 267 D CB -0.495 40.304 40.800 -0.001 0.000 0.907 267 D HN 0.299 nan 8.370 nan 0.000 0.514 268 Q N 0.240 120.045 119.800 0.008 0.000 2.408 268 Q HA 0.101 4.430 4.340 -0.019 0.000 0.205 268 Q C -0.133 175.903 176.000 0.059 0.000 0.919 268 Q CA 0.029 55.852 55.803 0.033 0.000 0.932 268 Q CB 0.745 29.495 28.738 0.020 0.000 1.058 268 Q HN 0.061 nan 8.270 nan 0.000 0.517 269 V N 1.818 121.760 119.914 0.047 0.000 2.398 269 V HA 0.355 4.463 4.120 -0.019 0.000 0.286 269 V C -0.565 175.591 176.094 0.104 0.000 1.026 269 V CA -0.641 61.716 62.300 0.096 0.000 0.868 269 V CB 1.498 33.367 31.823 0.077 0.000 0.982 269 V HN 0.204 nan 8.190 nan 0.000 0.443 270 L N 5.980 127.279 121.223 0.127 0.000 2.341 270 L HA 0.649 4.977 4.340 -0.019 0.000 0.278 270 L C -0.890 176.061 176.870 0.135 0.000 1.005 270 L CA -0.456 54.455 54.840 0.118 0.000 0.818 270 L CB 1.391 43.511 42.059 0.103 0.000 1.259 270 L HN 0.429 nan 8.230 nan 0.000 0.418 271 I N 4.121 124.773 120.570 0.137 0.000 2.315 271 I HA 0.307 4.465 4.170 -0.019 0.000 0.291 271 I C -0.074 176.134 176.117 0.152 0.000 1.006 271 I CA -0.230 61.157 61.300 0.145 0.000 1.265 271 I CB 1.146 39.232 38.000 0.143 0.000 1.387 271 I HN 0.675 nan 8.210 nan 0.000 0.475 272 E N 6.029 126.313 120.200 0.141 0.000 2.115 272 E HA 0.453 4.791 4.350 -0.019 0.000 0.282 272 E C -0.668 176.015 176.600 0.138 0.000 0.987 272 E CA -0.563 55.920 56.400 0.138 0.000 0.797 272 E CB 2.179 31.951 29.700 0.121 0.000 1.086 272 E HN 0.468 nan 8.360 nan 0.000 0.397 273 V N 0.073 120.075 119.914 0.146 0.000 2.540 273 V HA 0.414 4.523 4.120 -0.019 0.000 0.302 273 V C 0.299 176.441 176.094 0.080 0.000 1.035 273 V CA -1.158 61.212 62.300 0.118 0.000 0.873 273 V CB 1.225 33.136 31.823 0.146 0.000 0.992 273 V HN 0.692 nan 8.190 nan 0.000 0.428 274 T N -0.114 114.468 114.554 0.046 0.000 2.902 274 T HA 0.137 4.476 4.350 -0.019 0.000 0.301 274 T C 0.873 175.566 174.700 -0.010 0.000 1.012 274 T CA 0.636 62.750 62.100 0.022 0.000 1.151 274 T CB 1.053 69.921 68.868 0.000 0.000 0.946 274 T HN 0.983 nan 8.240 nan 0.000 0.542 275 E N 2.173 122.375 120.200 0.003 0.000 2.085 275 E HA -0.215 4.123 4.350 -0.019 0.000 0.194 275 E C 2.170 178.721 176.600 -0.082 0.000 0.994 275 E CA 1.812 58.199 56.400 -0.021 0.000 0.801 275 E CB -0.408 29.273 29.700 -0.033 0.000 0.743 275 E HN 0.956 nan 8.360 nan 0.000 0.453 276 T N -1.420 113.082 114.554 -0.086 0.000 2.720 276 T HA -0.171 4.168 4.350 -0.019 0.000 0.268 276 T C 1.634 176.273 174.700 -0.100 0.000 1.037 276 T CA 1.589 63.636 62.100 -0.087 0.000 1.144 276 T CB -0.318 68.485 68.868 -0.107 0.000 0.864 276 T HN 0.205 nan 8.240 nan 0.000 0.444 277 E N 0.291 120.430 120.200 -0.101 0.000 2.385 277 E HA 0.141 4.480 4.350 -0.019 0.000 0.194 277 E C 2.134 178.614 176.600 -0.200 0.000 1.013 277 E CA 0.024 56.358 56.400 -0.111 0.000 0.866 277 E CB 0.123 29.791 29.700 -0.053 0.000 0.832 277 E HN 0.330 nan 8.360 nan 0.000 0.500 278 V N 1.443 121.201 119.914 -0.260 0.000 2.407 278 V HA -0.164 3.945 4.120 -0.019 0.000 0.245 278 V C 2.111 177.822 176.094 -0.639 0.000 1.041 278 V CA 1.000 63.019 62.300 -0.468 0.000 1.040 278 V CB -0.170 31.365 31.823 -0.480 0.000 0.671 278 V HN 0.390 nan 8.190 nan 0.000 0.455 279 I N 0.283 120.529 120.570 -0.539 0.000 2.394 279 I HA -0.198 3.961 4.170 -0.019 0.000 0.251 279 I C 2.282 177.888 176.117 -0.852 0.000 1.136 279 I CA 1.983 62.786 61.300 -0.829 0.000 1.425 279 I CB -0.379 37.456 38.000 -0.275 0.000 1.079 279 I HN 0.373 nan 8.210 nan 0.000 0.425 280 T N 0.459 114.740 114.554 -0.456 0.000 3.085 280 T HA -0.064 4.275 4.350 -0.019 0.000 0.263 280 T C 0.893 175.425 174.700 -0.280 0.000 1.127 280 T CA 0.921 62.852 62.100 -0.282 0.000 1.103 280 T CB -0.597 68.190 68.868 -0.135 0.000 0.921 280 T HN 0.637 nan 8.240 nan 0.000 0.510 281 C N 0.297 119.368 119.300 -0.382 0.000 3.498 281 C HA 0.589 5.038 4.460 -0.019 0.000 0.218 281 C C 0.988 175.849 174.990 -0.215 0.000 1.284 281 C CA -1.525 57.341 59.018 -0.254 0.000 1.343 281 C CB -1.804 25.809 27.740 -0.212 0.000 1.825 281 C HN 0.190 nan 8.230 nan 0.000 0.518 282 F N 2.449 122.366 119.950 -0.055 0.000 2.259 282 F HA -0.056 4.459 4.527 -0.020 0.000 0.298 282 F C 2.462 178.263 175.800 0.002 0.000 1.088 282 F CA 1.875 59.868 58.000 -0.012 0.000 1.358 282 F CB -0.143 38.863 39.000 0.009 0.000 1.040 282 F HN 0.546 nan 8.300 nan 0.000 0.505 283 D N 0.846 121.334 120.400 0.146 0.000 2.137 283 D HA -0.304 4.325 4.640 -0.019 0.000 0.189 283 D C 1.800 178.094 176.300 -0.011 0.000 0.998 283 D CA 2.122 56.155 54.000 0.055 0.000 0.839 283 D CB -1.146 39.662 40.800 0.013 0.000 0.962 283 D HN 0.507 nan 8.370 nan 0.000 0.446 284 Q N -0.300 119.406 119.800 -0.157 0.000 2.137 284 Q HA -0.086 4.243 4.340 -0.019 0.000 0.198 284 Q C 2.453 178.328 176.000 -0.209 0.000 0.960 284 Q CA 0.648 56.239 55.803 -0.354 0.000 0.847 284 Q CB -0.789 27.206 28.738 -1.239 0.000 0.915 284 Q HN 0.365 nan 8.270 nan 0.000 0.448 285 F N 2.061 121.853 119.950 -0.264 0.000 2.171 285 F HA -0.073 4.444 4.527 -0.017 0.000 0.300 285 F C 2.254 177.962 175.800 -0.154 0.000 1.090 285 F CA 1.302 59.178 58.000 -0.207 0.000 1.293 285 F CB 0.103 38.989 39.000 -0.191 0.000 1.013 285 F HN -0.100 nan 8.300 nan 0.000 0.486 286 R N 0.296 120.746 120.500 -0.083 0.000 2.096 286 R HA -0.130 4.198 4.340 -0.019 0.000 0.235 286 R C 2.212 178.391 176.300 -0.201 0.000 1.127 286 R CA 1.525 57.537 56.100 -0.147 0.000 0.968 286 R CB -0.262 30.050 30.300 0.019 0.000 0.861 286 R HN 0.296 nan 8.270 nan 0.000 0.440 287 K N 0.017 120.336 120.400 -0.136 0.000 2.097 287 K HA -0.061 4.248 4.320 -0.019 0.000 0.205 287 K C 1.997 178.508 176.600 -0.148 0.000 1.050 287 K CA 0.992 57.220 56.287 -0.099 0.000 0.938 287 K CB 0.116 32.599 32.500 -0.028 0.000 0.718 287 K HN -0.003 nan 8.250 nan 0.000 0.442 288 V N 2.010 121.789 119.914 -0.224 0.000 2.307 288 V HA -0.226 3.883 4.120 -0.019 0.000 0.245 288 V C 2.173 178.050 176.094 -0.360 0.000 1.045 288 V CA 1.265 63.419 62.300 -0.244 0.000 1.024 288 V CB -0.404 31.276 31.823 -0.238 0.000 0.651 288 V HN 0.381 nan 8.190 nan 0.000 0.449 289 L N 0.705 121.523 121.223 -0.675 0.000 2.042 289 L HA -0.219 4.109 4.340 -0.019 0.000 0.210 289 L C 2.429 179.132 176.870 -0.279 0.000 1.076 289 L CA 2.449 56.904 54.840 -0.642 0.000 0.749 289 L CB -0.898 40.528 42.059 -1.055 0.000 0.893 289 L HN 0.413 nan 8.230 nan 0.000 0.432 290 K N -0.233 120.037 120.400 -0.217 0.000 2.009 290 K HA -0.188 4.120 4.320 -0.019 0.000 0.210 290 K C 2.039 178.595 176.600 -0.073 0.000 1.049 290 K CA 1.720 57.946 56.287 -0.101 0.000 0.929 290 K CB -0.119 32.336 32.500 -0.074 0.000 0.714 290 K HN 0.395 nan 8.250 nan 0.000 0.440 291 A N 1.351 124.122 122.820 -0.082 0.000 1.902 291 A HA -0.132 4.177 4.320 -0.019 0.000 0.217 291 A C 2.165 179.724 177.584 -0.041 0.000 1.181 291 A CA 1.391 53.398 52.037 -0.049 0.000 0.623 291 A CB -0.649 18.327 19.000 -0.040 0.000 0.818 291 A HN 0.352 nan 8.150 nan 0.000 0.443 292 L N -1.118 120.067 121.223 -0.062 0.000 2.042 292 L HA -0.217 4.112 4.340 -0.019 0.000 0.210 292 L C 2.951 179.813 176.870 -0.013 0.000 1.076 292 L CA 1.281 56.101 54.840 -0.033 0.000 0.749 292 L CB -0.512 41.520 42.059 -0.045 0.000 0.893 292 L HN 0.331 nan 8.230 nan 0.000 0.432 293 R N -0.218 120.271 120.500 -0.018 0.000 2.080 293 R HA -0.136 4.192 4.340 -0.019 0.000 0.236 293 R C 2.213 178.514 176.300 0.003 0.000 1.137 293 R CA 1.417 57.521 56.100 0.007 0.000 0.943 293 R CB -0.900 29.409 30.300 0.015 0.000 0.846 293 R HN 0.241 nan 8.270 nan 0.000 0.431 294 V N 1.202 121.112 119.914 -0.006 0.000 2.407 294 V HA -0.219 3.890 4.120 -0.019 0.000 0.248 294 V C 2.485 178.574 176.094 -0.007 0.000 1.055 294 V CA 1.819 64.115 62.300 -0.006 0.000 1.049 294 V CB -0.803 31.015 31.823 -0.009 0.000 0.662 294 V HN 0.364 nan 8.190 nan 0.000 0.455 295 A N -0.742 122.072 122.820 -0.009 0.000 2.067 295 A HA 0.223 4.532 4.320 -0.019 0.000 0.219 295 A C 2.133 179.709 177.584 -0.013 0.000 1.158 295 A CA 1.648 53.678 52.037 -0.013 0.000 0.661 295 A CB -0.500 18.493 19.000 -0.012 0.000 0.801 295 A HN 1.236 nan 8.150 nan 0.000 0.452 296 G N -2.641 106.156 108.800 -0.004 0.000 2.179 296 G HA2 -0.203 3.746 3.960 -0.019 0.000 0.220 296 G HA3 -0.203 3.746 3.960 -0.019 0.000 0.220 296 G C 0.218 175.122 174.900 0.008 0.000 0.990 296 G CA 0.130 45.230 45.100 -0.000 0.000 0.646 296 G HN 0.358 nan 8.290 nan 0.000 0.517 297 M N 0.416 120.023 119.600 0.012 0.000 2.243 297 M HA 0.457 4.926 4.480 -0.019 0.000 0.341 297 M C 0.643 176.973 176.300 0.050 0.000 1.130 297 M CA 0.161 55.479 55.300 0.030 0.000 1.162 297 M CB 0.678 33.301 32.600 0.038 0.000 1.497 297 M HN 0.026 nan 8.290 nan 0.000 0.456 298 K N 1.703 122.143 120.400 0.065 0.000 2.087 298 K HA 0.664 4.972 4.320 -0.019 0.000 0.255 298 K C -1.210 175.458 176.600 0.112 0.000 0.988 298 K CA -0.426 55.911 56.287 0.083 0.000 0.915 298 K CB 1.030 33.575 32.500 0.074 0.000 1.043 298 K HN 0.455 nan 8.250 nan 0.000 0.457 299 L N 0.734 122.044 121.223 0.146 0.000 2.381 299 L HA 0.739 5.068 4.340 -0.019 0.000 0.268 299 L C -1.401 175.588 176.870 0.199 0.000 0.997 299 L CA -0.357 54.603 54.840 0.199 0.000 0.818 299 L CB 1.969 44.200 42.059 0.286 0.000 1.310 299 L HN 0.715 nan 8.230 nan 0.000 0.416 300 A N 4.779 127.713 122.820 0.190 0.000 2.355 300 A HA 0.738 5.046 4.320 -0.019 0.000 0.324 300 A C -1.067 176.637 177.584 0.201 0.000 1.117 300 A CA -0.610 51.523 52.037 0.159 0.000 0.785 300 A CB 1.038 20.105 19.000 0.111 0.000 1.254 300 A HN 0.510 nan 8.150 nan 0.000 0.453 301 I N 2.603 123.285 120.570 0.186 0.000 2.312 301 I HA 0.189 4.348 4.170 -0.019 0.000 0.291 301 I C -0.005 176.220 176.117 0.180 0.000 1.031 301 I CA 0.012 61.439 61.300 0.211 0.000 1.293 301 I CB 0.662 38.819 38.000 0.261 0.000 1.403 301 I HN 0.632 nan 8.210 nan 0.000 0.484 302 D N 5.074 125.563 120.400 0.150 0.000 2.348 302 D HA 0.119 4.747 4.640 -0.019 0.000 0.249 302 D C -0.016 176.357 176.300 0.121 0.000 1.110 302 D CA 0.092 54.165 54.000 0.123 0.000 0.967 302 D CB 1.023 41.881 40.800 0.098 0.000 1.139 302 D HN 0.424 nan 8.370 nan 0.000 0.466 303 D N 0.474 120.935 120.400 0.101 0.000 2.708 303 D HA -0.284 4.345 4.640 -0.019 0.000 0.236 303 D C -0.368 175.982 176.300 0.083 0.000 1.146 303 D CA 0.453 54.494 54.000 0.068 0.000 0.662 303 D CB -1.883 38.928 40.800 0.018 0.000 1.059 303 D HN 0.266 nan 8.370 nan 0.000 0.428 304 F N 0.280 120.233 119.950 0.004 0.000 2.494 304 F HA 0.396 4.913 4.527 -0.018 0.000 0.369 304 F C 1.684 177.486 175.800 0.003 0.000 1.098 304 F CA 1.518 59.522 58.000 0.005 0.000 1.154 304 F CB 0.483 39.488 39.000 0.007 0.000 1.103 304 F HN 0.186 nan 8.300 nan 0.000 0.549 305 G N 3.455 112.098 108.800 -0.262 0.000 2.352 305 G HA2 -0.117 3.832 3.960 -0.019 0.000 0.204 305 G HA3 -0.117 3.832 3.960 -0.019 0.000 0.204 305 G C 0.093 174.924 174.900 -0.114 0.000 1.004 305 G CA -0.297 44.723 45.100 -0.133 0.000 0.648 305 G HN 1.119 nan 8.290 nan 0.000 0.491 306 A N 0.756 123.516 122.820 -0.101 0.000 2.409 306 A HA 0.769 5.078 4.320 -0.019 0.000 0.262 306 A C 1.780 179.251 177.584 -0.188 0.000 1.113 306 A CA 1.751 53.721 52.037 -0.113 0.000 0.790 306 A CB 0.094 19.047 19.000 -0.079 0.000 1.046 306 A HN 2.468 nan 8.150 nan 0.000 0.496 307 G N 1.136 109.787 108.800 -0.249 0.000 2.531 307 G HA2 -0.220 3.728 3.960 -0.019 0.000 0.274 307 G HA3 -0.220 3.728 3.960 -0.019 0.000 0.274 307 G C -0.358 174.279 174.900 -0.438 0.000 1.159 307 G CA 0.591 45.397 45.100 -0.490 0.000 0.969 307 G HN 1.202 nan 8.290 nan 0.000 0.554 308 Y N 1.235 121.478 120.300 -0.096 0.000 2.328 308 Y HA 0.727 5.262 4.550 -0.025 0.000 0.337 308 Y C 0.681 176.489 175.900 -0.155 0.000 1.008 308 Y CA -0.751 57.285 58.100 -0.105 0.000 1.129 308 Y CB 1.986 40.399 38.460 -0.079 0.000 1.185 308 Y HN 0.606 nan 8.280 nan 0.000 0.476 309 S N 1.472 117.135 115.700 -0.063 0.000 2.428 309 S HA 0.604 5.063 4.470 -0.019 0.000 0.269 309 S C -0.342 174.034 174.600 -0.374 0.000 1.026 309 S CA -0.754 57.259 58.200 -0.311 0.000 1.019 309 S CB 0.791 63.702 63.200 -0.482 0.000 1.191 309 S HN 1.048 nan 8.310 nan 0.000 0.429 310 G N 0.909 109.561 108.800 -0.247 0.000 2.733 310 G HA2 0.626 4.574 3.960 -0.019 0.000 0.288 310 G HA3 0.626 4.574 3.960 -0.019 0.000 0.288 310 G C 0.095 175.061 174.900 0.109 0.000 1.373 310 G CA -0.828 44.226 45.100 -0.076 0.000 0.895 310 G HN 0.537 nan 8.290 nan 0.000 0.479 311 L N 0.689 122.021 121.223 0.181 0.000 2.418 311 L HA 0.041 4.370 4.340 -0.019 0.000 0.218 311 L C 2.959 179.887 176.870 0.097 0.000 1.125 311 L CA 1.185 56.141 54.840 0.194 0.000 0.835 311 L CB 0.034 42.186 42.059 0.155 0.000 0.953 311 L HN 0.623 nan 8.230 nan 0.000 0.454 312 S N 0.309 116.053 115.700 0.074 0.000 2.419 312 S HA -0.194 4.265 4.470 -0.019 0.000 0.233 312 S C 2.030 176.653 174.600 0.038 0.000 1.016 312 S CA 0.530 58.756 58.200 0.043 0.000 0.974 312 S CB -0.593 62.629 63.200 0.037 0.000 0.786 312 S HN 0.358 nan 8.310 nan 0.000 0.492 313 L N 1.673 122.950 121.223 0.089 0.000 2.123 313 L HA -0.136 4.193 4.340 -0.019 0.000 0.217 313 L C 2.037 178.923 176.870 0.027 0.000 1.081 313 L CA 1.946 56.861 54.840 0.126 0.000 0.772 313 L CB -1.260 40.918 42.059 0.198 0.000 0.890 313 L HN 0.457 nan 8.230 nan 0.000 0.437 314 L N -0.316 120.900 121.223 -0.010 0.000 2.362 314 L HA -0.154 4.175 4.340 -0.019 0.000 0.219 314 L C 2.486 179.317 176.870 -0.066 0.000 1.134 314 L CA 1.245 56.031 54.840 -0.089 0.000 0.807 314 L CB -0.857 41.160 42.059 -0.070 0.000 0.927 314 L HN 0.421 nan 8.230 nan 0.000 0.447 315 T N -3.180 111.350 114.554 -0.039 0.000 2.867 315 T HA -0.093 4.246 4.350 -0.019 0.000 0.268 315 T C 2.050 176.731 174.700 -0.031 0.000 1.057 315 T CA 0.440 62.519 62.100 -0.035 0.000 1.136 315 T CB -0.078 68.768 68.868 -0.037 0.000 0.874 315 T HN 0.195 nan 8.240 nan 0.000 0.466 316 R N 1.162 121.635 120.500 -0.044 0.000 2.052 316 R HA 0.301 4.630 4.340 -0.019 0.000 0.226 316 R C 0.810 177.206 176.300 0.160 0.000 1.145 316 R CA 0.708 56.792 56.100 -0.027 0.000 0.952 316 R CB -0.694 29.476 30.300 -0.216 0.000 0.847 316 R HN 0.644 nan 8.270 nan 0.000 0.431 317 F N -0.284 119.683 119.950 0.027 0.000 2.631 317 F HA 0.512 5.028 4.527 -0.019 0.000 0.308 317 F C -1.867 173.989 175.800 0.094 0.000 1.097 317 F CA -1.450 56.604 58.000 0.091 0.000 0.952 317 F CB 1.480 40.598 39.000 0.196 0.000 1.307 317 F HN -0.260 nan 8.300 nan 0.000 0.450 318 Q N 4.633 124.212 119.800 -0.369 0.000 2.333 318 Q HA 0.515 4.844 4.340 -0.019 0.000 0.268 318 Q C -2.596 173.183 176.000 -0.368 0.000 1.007 318 Q CA -1.914 53.613 55.803 -0.461 0.000 0.810 318 Q CB 1.828 30.469 28.738 -0.163 0.000 1.264 318 Q HN 0.466 nan 8.270 nan 0.000 0.452 319 P HA 0.100 nan 4.420 nan 0.000 0.277 319 P C -0.452 176.858 177.300 0.018 0.000 1.271 319 P CA -0.267 62.840 63.100 0.011 0.000 0.795 319 P CB 1.162 32.889 31.700 0.045 0.000 1.101 320 D N -0.810 119.639 120.400 0.081 0.000 2.234 320 D HA -0.030 4.599 4.640 -0.019 0.000 0.205 320 D C 0.749 177.053 176.300 0.006 0.000 0.962 320 D CA 1.498 55.522 54.000 0.040 0.000 0.855 320 D CB 0.604 41.440 40.800 0.060 0.000 0.951 320 D HN 0.372 nan 8.370 nan 0.000 0.500 321 K N 0.307 120.715 120.400 0.013 0.000 2.502 321 K HA 0.487 4.796 4.320 -0.019 0.000 0.257 321 K C -1.700 174.879 176.600 -0.036 0.000 0.938 321 K CA -0.550 55.726 56.287 -0.018 0.000 0.819 321 K CB 2.161 34.666 32.500 0.009 0.000 1.333 321 K HN -0.208 nan 8.250 nan 0.000 0.434 322 I N 3.277 123.784 120.570 -0.106 0.000 2.465 322 I HA 0.316 4.475 4.170 -0.019 0.000 0.291 322 I C -0.700 175.349 176.117 -0.113 0.000 1.014 322 I CA -0.914 60.292 61.300 -0.157 0.000 1.093 322 I CB 2.085 39.819 38.000 -0.445 0.000 1.267 322 I HN 0.415 nan 8.210 nan 0.000 0.431 323 K N 5.824 126.218 120.400 -0.011 0.000 2.334 323 K HA 0.422 4.730 4.320 -0.019 0.000 0.265 323 K C -0.860 175.790 176.600 0.083 0.000 1.039 323 K CA -0.657 55.643 56.287 0.022 0.000 0.920 323 K CB 1.938 34.470 32.500 0.053 0.000 1.160 323 K HN 0.290 nan 8.250 nan 0.000 0.451 324 V N 3.085 123.027 119.914 0.047 0.000 2.485 324 V HA -0.073 4.036 4.120 -0.019 0.000 0.287 324 V C 0.508 176.668 176.094 0.111 0.000 1.022 324 V CA -0.026 62.346 62.300 0.120 0.000 1.067 324 V CB 0.341 32.207 31.823 0.072 0.000 0.967 324 V HN 0.695 nan 8.190 nan 0.000 0.479 325 D N 4.084 124.561 120.400 0.129 0.000 2.382 325 D HA 0.289 4.918 4.640 -0.019 0.000 0.240 325 D C 1.175 177.508 176.300 0.056 0.000 1.146 325 D CA 0.580 54.625 54.000 0.075 0.000 0.897 325 D CB 1.394 42.224 40.800 0.049 0.000 1.197 325 D HN 0.605 nan 8.370 nan 0.000 0.432 326 A N 2.641 125.479 122.820 0.031 0.000 1.986 326 A HA -0.217 4.091 4.320 -0.019 0.000 0.220 326 A C 1.907 179.503 177.584 0.020 0.000 1.171 326 A CA 1.711 53.759 52.037 0.018 0.000 0.640 326 A CB -0.611 18.378 19.000 -0.019 0.000 0.811 326 A HN 0.704 nan 8.150 nan 0.000 0.451 327 E N -0.233 119.975 120.200 0.014 0.000 2.204 327 E HA -0.066 4.273 4.350 -0.019 0.000 0.195 327 E C 1.714 178.326 176.600 0.021 0.000 0.990 327 E CA 0.826 57.231 56.400 0.008 0.000 0.821 327 E CB -0.253 29.443 29.700 -0.008 0.000 0.750 327 E HN 0.662 nan 8.360 nan 0.000 0.477 328 L N -1.075 120.172 121.223 0.039 0.000 2.270 328 L HA -0.017 4.312 4.340 -0.019 0.000 0.210 328 L C 1.978 178.888 176.870 0.066 0.000 1.104 328 L CA 0.191 55.063 54.840 0.053 0.000 0.804 328 L CB 0.095 42.201 42.059 0.079 0.000 0.937 328 L HN 0.050 nan 8.230 nan 0.000 0.450 329 V N -1.022 118.936 119.914 0.073 0.000 2.591 329 V HA -0.055 4.053 4.120 -0.019 0.000 0.249 329 V C 1.287 177.429 176.094 0.080 0.000 1.053 329 V CA 0.624 62.980 62.300 0.094 0.000 1.068 329 V CB -0.542 31.344 31.823 0.105 0.000 0.689 329 V HN 0.298 nan 8.190 nan 0.000 0.462 330 R N 1.605 122.136 120.500 0.053 0.000 2.502 330 R HA 0.009 4.338 4.340 -0.019 0.000 0.292 330 R C 0.216 176.555 176.300 0.064 0.000 0.998 330 R CA 0.386 56.515 56.100 0.048 0.000 1.056 330 R CB -0.526 29.790 30.300 0.026 0.000 0.939 330 R HN 0.435 nan 8.270 nan 0.000 0.411 331 D N 1.620 122.091 120.400 0.118 0.000 2.751 331 D HA -0.253 4.375 4.640 -0.019 0.000 0.233 331 D C 0.962 177.311 176.300 0.081 0.000 1.149 331 D CA 0.749 54.856 54.000 0.179 0.000 0.682 331 D CB -1.118 39.715 40.800 0.056 0.000 1.068 331 D HN 0.663 nan 8.370 nan 0.000 0.429 332 I N 0.517 121.153 120.570 0.109 0.000 2.493 332 I HA -0.274 3.885 4.170 -0.019 0.000 0.254 332 I C 2.476 178.459 176.117 -0.222 0.000 1.160 332 I CA 1.153 62.452 61.300 -0.002 0.000 1.445 332 I CB 0.060 38.112 38.000 0.088 0.000 1.086 332 I HN 0.258 nan 8.210 nan 0.000 0.433 333 H N 1.583 120.374 119.070 -0.464 0.000 2.456 333 H HA -0.142 4.404 4.556 -0.016 0.000 0.296 333 H C 1.794 176.573 175.328 -0.914 0.000 1.079 333 H CA 1.854 57.234 56.048 -1.114 0.000 1.322 333 H CB -0.924 28.507 29.762 -0.552 0.000 1.388 333 H HN 0.612 nan 8.280 nan 0.000 0.538 334 I N -1.815 118.203 120.570 -0.920 0.000 4.057 334 I HA 0.299 4.457 4.170 -0.019 0.000 0.334 334 I C 0.454 176.348 176.117 -0.371 0.000 1.308 334 I CA -0.285 60.628 61.300 -0.645 0.000 1.125 334 I CB 0.546 38.177 38.000 -0.616 0.000 1.034 334 I HN 0.065 nan 8.210 nan 0.000 0.401 335 S N 1.489 116.990 115.700 -0.332 0.000 2.461 335 S HA 0.543 5.002 4.470 -0.019 0.000 0.322 335 S C 1.260 175.737 174.600 -0.204 0.000 1.063 335 S CA -0.166 57.911 58.200 -0.206 0.000 1.120 335 S CB 1.109 64.227 63.200 -0.137 0.000 0.968 335 S HN 0.442 nan 8.310 nan 0.000 0.467 336 G N 3.497 112.187 108.800 -0.182 0.000 2.450 336 G HA2 -0.172 3.777 3.960 -0.019 0.000 0.220 336 G HA3 -0.172 3.777 3.960 -0.019 0.000 0.220 336 G C 1.216 176.012 174.900 -0.174 0.000 1.130 336 G CA 1.494 46.477 45.100 -0.195 0.000 0.760 336 G HN 0.691 nan 8.290 nan 0.000 0.557 337 T N 0.859 115.344 114.554 -0.115 0.000 2.674 337 T HA -0.065 4.273 4.350 -0.019 0.000 0.265 337 T C 2.327 176.997 174.700 -0.051 0.000 1.039 337 T CA 1.436 63.491 62.100 -0.074 0.000 1.150 337 T CB -0.166 68.671 68.868 -0.053 0.000 0.864 337 T HN 0.311 nan 8.240 nan 0.000 0.427 338 K N 0.969 121.340 120.400 -0.049 0.000 2.057 338 K HA -0.096 4.213 4.320 -0.019 0.000 0.207 338 K C 2.679 179.287 176.600 0.014 0.000 1.049 338 K CA 1.186 57.467 56.287 -0.010 0.000 0.931 338 K CB -0.167 32.327 32.500 -0.010 0.000 0.714 338 K HN 0.411 nan 8.250 nan 0.000 0.440 339 Q N 0.204 119.988 119.800 -0.027 0.000 2.061 339 Q HA -0.182 4.147 4.340 -0.019 0.000 0.204 339 Q C 2.222 178.265 176.000 0.072 0.000 0.984 339 Q CA 1.750 57.578 55.803 0.041 0.000 0.846 339 Q CB -0.231 28.477 28.738 -0.051 0.000 0.902 339 Q HN 0.370 nan 8.270 nan 0.000 0.421 340 A N 0.554 123.328 122.820 -0.076 0.000 1.898 340 A HA -0.160 4.149 4.320 -0.019 0.000 0.216 340 A C 2.020 179.659 177.584 0.091 0.000 1.181 340 A CA 1.129 53.168 52.037 0.004 0.000 0.620 340 A CB -0.558 18.399 19.000 -0.072 0.000 0.819 340 A HN 0.304 nan 8.150 nan 0.000 0.442 341 I N -0.601 120.008 120.570 0.065 0.000 2.202 341 I HA -0.192 3.967 4.170 -0.019 0.000 0.242 341 I C 2.343 178.529 176.117 0.115 0.000 1.091 341 I CA 1.107 62.460 61.300 0.087 0.000 1.368 341 I CB -0.301 37.743 38.000 0.073 0.000 1.058 341 I HN 0.145 nan 8.210 nan 0.000 0.410 342 V N 1.000 120.984 119.914 0.117 0.000 2.358 342 V HA -0.265 3.844 4.120 -0.019 0.000 0.246 342 V C 2.717 178.879 176.094 0.114 0.000 1.047 342 V CA 1.891 64.261 62.300 0.117 0.000 1.035 342 V CB -1.044 30.853 31.823 0.123 0.000 0.658 342 V HN 0.488 nan 8.190 nan 0.000 0.452 343 A N -0.837 122.080 122.820 0.163 0.000 1.940 343 A HA -0.254 4.055 4.320 -0.019 0.000 0.219 343 A C 2.538 180.186 177.584 0.108 0.000 1.176 343 A CA 2.366 54.501 52.037 0.162 0.000 0.631 343 A CB -0.681 18.494 19.000 0.291 0.000 0.814 343 A HN 0.469 nan 8.150 nan 0.000 0.446 344 S N -1.051 114.717 115.700 0.114 0.000 2.395 344 S HA -0.067 4.392 4.470 -0.019 0.000 0.225 344 S C 1.893 176.526 174.600 0.056 0.000 1.027 344 S CA 1.226 59.477 58.200 0.085 0.000 0.965 344 S CB -0.358 62.898 63.200 0.094 0.000 0.812 344 S HN 0.295 nan 8.310 nan 0.000 0.482 345 V N 1.445 121.395 119.914 0.060 0.000 2.295 345 V HA -0.120 3.989 4.120 -0.019 0.000 0.246 345 V C 2.404 178.463 176.094 -0.059 0.000 1.049 345 V CA 1.678 63.979 62.300 0.002 0.000 1.024 345 V CB -0.683 31.145 31.823 0.009 0.000 0.648 345 V HN 0.369 nan 8.190 nan 0.000 0.447 346 V N -0.016 119.879 119.914 -0.033 0.000 2.287 346 V HA -0.304 3.805 4.120 -0.019 0.000 0.248 346 V C 2.628 178.695 176.094 -0.044 0.000 1.053 346 V CA 2.507 64.777 62.300 -0.050 0.000 1.027 346 V CB -0.733 31.076 31.823 -0.023 0.000 0.646 346 V HN 0.468 nan 8.190 nan 0.000 0.447 347 R N -0.384 120.105 120.500 -0.019 0.000 2.075 347 R HA -0.127 4.202 4.340 -0.019 0.000 0.232 347 R C 2.318 178.602 176.300 -0.025 0.000 1.126 347 R CA 2.074 58.163 56.100 -0.018 0.000 0.963 347 R CB -1.464 28.836 30.300 -0.000 0.000 0.858 347 R HN 0.573 nan 8.270 nan 0.000 0.435 348 C N -0.606 118.680 119.300 -0.024 0.000 2.413 348 C HA -0.153 4.295 4.460 -0.019 0.000 0.276 348 C C 2.767 177.723 174.990 -0.056 0.000 1.236 348 C CA 1.200 60.200 59.018 -0.030 0.000 1.735 348 C CB -1.256 26.473 27.740 -0.018 0.000 2.031 348 C HN 0.730 nan 8.230 nan 0.000 0.474 349 C N 0.120 119.368 119.300 -0.085 0.000 2.425 349 C HA -0.104 4.345 4.460 -0.019 0.000 0.277 349 C C 2.617 177.562 174.990 -0.076 0.000 1.280 349 C CA 1.507 60.462 59.018 -0.105 0.000 1.744 349 C CB -1.578 26.075 27.740 -0.145 0.000 1.989 349 C HN 0.731 nan 8.230 nan 0.000 0.491 350 E N 0.870 121.033 120.200 -0.061 0.000 2.077 350 E HA -0.219 4.120 4.350 -0.019 0.000 0.193 350 E C 1.432 178.008 176.600 -0.039 0.000 0.989 350 E CA 1.340 57.712 56.400 -0.047 0.000 0.800 350 E CB -0.119 29.557 29.700 -0.040 0.000 0.746 350 E HN 0.558 nan 8.360 nan 0.000 0.452 351 D N 0.292 120.670 120.400 -0.036 0.000 2.178 351 D HA -0.130 4.499 4.640 -0.019 0.000 0.201 351 D C 1.807 178.088 176.300 -0.031 0.000 0.980 351 D CA 0.844 54.827 54.000 -0.029 0.000 0.842 351 D CB 0.015 40.800 40.800 -0.024 0.000 0.948 351 D HN 0.294 nan 8.370 nan 0.000 0.472 352 L N -0.736 120.462 121.223 -0.041 0.000 2.592 352 L HA 0.216 4.545 4.340 -0.019 0.000 0.227 352 L C 1.185 178.029 176.870 -0.043 0.000 1.127 352 L CA 0.218 55.032 54.840 -0.044 0.000 0.884 352 L CB 0.062 42.086 42.059 -0.058 0.000 1.065 352 L HN 0.045 nan 8.230 nan 0.000 0.457 353 G N 1.681 110.456 108.800 -0.043 0.000 2.198 353 G HA2 -0.274 3.675 3.960 -0.019 0.000 0.257 353 G HA3 -0.274 3.675 3.960 -0.019 0.000 0.257 353 G C -0.013 174.860 174.900 -0.045 0.000 1.042 353 G CA -0.067 45.011 45.100 -0.038 0.000 0.791 353 G HN 0.310 nan 8.290 nan 0.000 0.502 354 I N 0.952 121.484 120.570 -0.064 0.000 2.359 354 I HA 0.303 4.462 4.170 -0.019 0.000 0.294 354 I C 0.894 176.961 176.117 -0.083 0.000 0.987 354 I CA -0.724 60.530 61.300 -0.077 0.000 1.225 354 I CB 1.618 39.550 38.000 -0.113 0.000 1.366 354 I HN 0.030 nan 8.210 nan 0.000 0.466 355 T N 5.496 120.008 114.554 -0.070 0.000 2.919 355 T HA 0.299 4.637 4.350 -0.019 0.000 0.302 355 T C -0.066 174.571 174.700 -0.105 0.000 1.031 355 T CA -0.261 61.795 62.100 -0.074 0.000 1.127 355 T CB 1.018 69.857 68.868 -0.049 0.000 0.952 355 T HN 0.228 nan 8.240 nan 0.000 0.540 356 V N 3.724 123.565 119.914 -0.122 0.000 2.495 356 V HA 0.528 4.637 4.120 -0.019 0.000 0.298 356 V C -0.304 175.694 176.094 -0.161 0.000 1.031 356 V CA -0.751 61.459 62.300 -0.151 0.000 0.871 356 V CB 1.939 33.664 31.823 -0.163 0.000 0.988 356 V HN 0.669 nan 8.190 nan 0.000 0.432 357 V N 3.446 123.276 119.914 -0.140 0.000 2.531 357 V HA 0.729 4.838 4.120 -0.019 0.000 0.301 357 V C 0.308 176.335 176.094 -0.111 0.000 1.034 357 V CA -0.679 61.533 62.300 -0.147 0.000 0.865 357 V CB 1.865 33.641 31.823 -0.079 0.000 0.995 357 V HN 0.998 nan 8.190 nan 0.000 0.424 358 A N 4.664 127.392 122.820 -0.153 0.000 2.309 358 A HA 0.671 4.979 4.320 -0.019 0.000 0.290 358 A C 0.178 177.805 177.584 0.072 0.000 1.206 358 A CA -0.392 51.634 52.037 -0.017 0.000 0.850 358 A CB 0.263 19.278 19.000 0.024 0.000 1.118 358 A HN 0.941 nan 8.150 nan 0.000 0.523 359 E N 1.668 121.913 120.200 0.075 0.000 2.249 359 E HA 0.595 4.934 4.350 -0.019 0.000 0.263 359 E C 0.459 177.094 176.600 0.057 0.000 0.950 359 E CA -0.546 55.899 56.400 0.075 0.000 0.827 359 E CB 1.219 30.948 29.700 0.047 0.000 1.220 359 E HN 1.620 nan 8.360 nan 0.000 0.411 360 G N 0.601 109.403 108.800 0.002 0.000 2.198 360 G HA2 -0.236 3.712 3.960 -0.019 0.000 0.257 360 G HA3 -0.236 3.712 3.960 -0.019 0.000 0.257 360 G C -0.021 174.858 174.900 -0.036 0.000 1.042 360 G CA 0.167 45.211 45.100 -0.093 0.000 0.791 360 G HN 0.391 nan 8.290 nan 0.000 0.502 361 V N 0.122 120.082 119.914 0.076 0.000 2.415 361 V HA 0.268 4.377 4.120 -0.019 0.000 0.267 361 V C 1.209 177.306 176.094 0.006 0.000 1.042 361 V CA 0.833 63.211 62.300 0.130 0.000 1.000 361 V CB 1.142 33.180 31.823 0.358 0.000 1.015 361 V HN 0.562 nan 8.190 nan 0.000 0.478 362 E N 2.123 122.307 120.200 -0.027 0.000 2.372 362 E HA 0.083 4.421 4.350 -0.019 0.000 0.201 362 E C 0.676 177.232 176.600 -0.073 0.000 0.938 362 E CA 0.421 56.795 56.400 -0.043 0.000 0.944 362 E CB 0.891 30.578 29.700 -0.022 0.000 0.937 362 E HN 0.833 nan 8.360 nan 0.000 0.495 363 T N -2.759 111.756 114.554 -0.066 0.000 2.907 363 T HA 0.364 4.703 4.350 -0.019 0.000 0.292 363 T C 0.892 175.573 174.700 -0.031 0.000 1.043 363 T CA -0.725 61.335 62.100 -0.066 0.000 1.003 363 T CB 1.531 70.359 68.868 -0.067 0.000 1.084 363 T HN -0.107 nan 8.240 nan 0.000 0.483 364 L N 0.456 121.674 121.223 -0.008 0.000 2.079 364 L HA -0.109 4.220 4.340 -0.019 0.000 0.210 364 L C 2.697 179.675 176.870 0.181 0.000 1.081 364 L CA 1.531 56.445 54.840 0.124 0.000 0.752 364 L CB -0.538 41.608 42.059 0.146 0.000 0.896 364 L HN 0.757 nan 8.230 nan 0.000 0.433 365 E N 0.133 120.390 120.200 0.095 0.000 2.038 365 E HA -0.241 4.097 4.350 -0.019 0.000 0.195 365 E C 2.087 178.811 176.600 0.207 0.000 1.000 365 E CA 1.457 57.930 56.400 0.122 0.000 0.803 365 E CB -0.096 29.506 29.700 -0.162 0.000 0.750 365 E HN 0.456 nan 8.360 nan 0.000 0.448 366 E N -0.523 119.735 120.200 0.096 0.000 2.051 366 E HA -0.212 4.126 4.350 -0.019 0.000 0.192 366 E C 1.800 178.565 176.600 0.276 0.000 0.991 366 E CA 1.162 57.671 56.400 0.182 0.000 0.799 366 E CB -0.314 29.461 29.700 0.125 0.000 0.748 366 E HN 0.363 nan 8.360 nan 0.000 0.449 367 W N 1.121 122.437 121.300 0.027 0.000 2.338 367 W HA -0.258 4.391 4.660 -0.019 0.000 0.304 367 W C 2.063 178.549 176.519 -0.056 0.000 1.212 367 W CA 1.071 58.366 57.345 -0.084 0.000 1.264 367 W CB -0.665 28.628 29.460 -0.279 0.000 1.142 367 W HN 0.055 nan 8.180 nan 0.000 0.512 368 C N -0.674 118.452 119.300 -0.291 0.000 2.453 368 C HA -0.185 4.264 4.460 -0.019 0.000 0.277 368 C C 2.385 177.196 174.990 -0.299 0.000 1.262 368 C CA 1.213 59.908 59.018 -0.538 0.000 1.718 368 C CB -1.817 25.749 27.740 -0.290 0.000 2.031 368 C HN 0.540 nan 8.230 nan 0.000 0.480 369 W N 0.780 122.040 121.300 -0.067 0.000 2.388 369 W HA 0.013 4.668 4.660 -0.009 0.000 0.294 369 W C 2.373 178.922 176.519 0.051 0.000 1.212 369 W CA 0.673 58.036 57.345 0.029 0.000 1.271 369 W CB -0.624 28.902 29.460 0.110 0.000 1.126 369 W HN 0.235 nan 8.180 nan 0.000 0.535 370 L N -0.216 121.189 121.223 0.304 0.000 2.046 370 L HA -0.266 4.063 4.340 -0.019 0.000 0.208 370 L C 2.601 179.595 176.870 0.207 0.000 1.077 370 L CA 1.491 56.506 54.840 0.292 0.000 0.747 370 L CB -0.836 41.497 42.059 0.458 0.000 0.896 370 L HN 0.082 nan 8.230 nan 0.000 0.432 371 Q N -0.323 119.536 119.800 0.098 0.000 2.167 371 Q HA -0.188 4.140 4.340 -0.019 0.000 0.202 371 Q C 2.326 178.290 176.000 -0.060 0.000 0.970 371 Q CA 1.660 57.465 55.803 0.003 0.000 0.855 371 Q CB 0.076 28.624 28.738 -0.317 0.000 0.911 371 Q HN 0.580 nan 8.270 nan 0.000 0.438 372 S N -0.578 115.067 115.700 -0.091 0.000 2.447 372 S HA -0.092 4.367 4.470 -0.019 0.000 0.233 372 S C 1.612 176.198 174.600 -0.023 0.000 1.006 372 S CA 0.981 59.120 58.200 -0.102 0.000 0.957 372 S CB -0.189 62.893 63.200 -0.197 0.000 0.773 372 S HN 0.347 nan 8.310 nan 0.000 0.507 373 V N -2.571 117.378 119.914 0.058 0.000 3.444 373 V HA 0.740 4.848 4.120 -0.019 0.000 0.308 373 V C 1.274 177.386 176.094 0.030 0.000 1.371 373 V CA 0.048 62.389 62.300 0.069 0.000 1.141 373 V CB -0.818 31.113 31.823 0.180 0.000 1.037 373 V HN 0.759 nan 8.190 nan 0.000 0.433 374 G N 0.586 109.391 108.800 0.008 0.000 2.163 374 G HA2 -0.165 3.784 3.960 -0.019 0.000 0.213 374 G HA3 -0.165 3.784 3.960 -0.019 0.000 0.213 374 G C -0.124 174.758 174.900 -0.030 0.000 0.991 374 G CA -0.019 45.073 45.100 -0.013 0.000 0.653 374 G HN 0.464 nan 8.290 nan 0.000 0.518 375 I N 0.856 121.408 120.570 -0.030 0.000 2.496 375 I HA 0.321 4.480 4.170 -0.019 0.000 0.285 375 I C 1.275 177.287 176.117 -0.175 0.000 1.080 375 I CA -0.029 61.171 61.300 -0.166 0.000 1.404 375 I CB 1.125 38.978 38.000 -0.245 0.000 1.403 375 I HN 0.056 nan 8.210 nan 0.000 0.539 376 R N 4.832 125.179 120.500 -0.254 0.000 2.369 376 R HA 0.381 4.710 4.340 -0.019 0.000 0.210 376 R C -0.058 176.166 176.300 -0.127 0.000 0.881 376 R CA 0.106 56.179 56.100 -0.045 0.000 1.031 376 R CB 0.478 30.783 30.300 0.008 0.000 1.184 376 R HN 0.457 nan 8.270 nan 0.000 0.581 377 L N 1.280 122.251 121.223 -0.420 0.000 2.317 377 L HA 0.502 4.831 4.340 -0.019 0.000 0.281 377 L C -0.855 175.665 176.870 -0.582 0.000 1.024 377 L CA -0.548 54.113 54.840 -0.297 0.000 0.810 377 L CB 1.142 43.096 42.059 -0.174 0.000 1.240 377 L HN -0.212 nan 8.230 nan 0.000 0.427 378 F N 1.038 120.931 119.950 -0.095 0.000 2.588 378 F HA 0.541 5.056 4.527 -0.020 0.000 0.310 378 F C -0.190 175.542 175.800 -0.115 0.000 1.082 378 F CA -0.634 57.319 58.000 -0.078 0.000 0.929 378 F CB 2.113 41.035 39.000 -0.131 0.000 1.254 378 F HN 0.334 nan 8.300 nan 0.000 0.455 379 Q N 1.475 121.401 119.800 0.210 0.000 2.263 379 Q HA 0.700 5.029 4.340 -0.019 0.000 0.266 379 Q C -0.984 175.151 176.000 0.224 0.000 1.002 379 Q CA -0.586 55.313 55.803 0.160 0.000 0.790 379 Q CB 2.405 31.193 28.738 0.083 0.000 1.272 379 Q HN 1.013 nan 8.270 nan 0.000 0.435 380 G N 1.355 110.316 108.800 0.268 0.000 2.338 380 G HA2 0.201 4.150 3.960 -0.019 0.000 0.295 380 G HA3 0.201 4.150 3.960 -0.019 0.000 0.295 380 G C -0.674 174.375 174.900 0.249 0.000 1.461 380 G CA -0.715 44.483 45.100 0.164 0.000 0.817 380 G HN 0.428 nan 8.290 nan 0.000 0.556 381 F N 0.037 120.004 119.950 0.029 0.000 2.333 381 F HA 0.027 4.543 4.527 -0.017 0.000 0.300 381 F C 2.602 178.330 175.800 -0.121 0.000 1.083 381 F CA 0.657 58.640 58.000 -0.028 0.000 1.395 381 F CB -0.605 38.379 39.000 -0.027 0.000 1.056 381 F HN 0.311 nan 8.300 nan 0.000 0.529 382 L N -0.986 120.204 121.223 -0.055 0.000 2.079 382 L HA -0.216 4.113 4.340 -0.019 0.000 0.210 382 L C 1.846 178.388 176.870 -0.547 0.000 1.081 382 L CA 1.995 56.592 54.840 -0.405 0.000 0.752 382 L CB -0.678 40.931 42.059 -0.750 0.000 0.896 382 L HN -0.012 nan 8.230 nan 0.000 0.433 383 F N -2.334 117.532 119.950 -0.139 0.000 2.399 383 F HA 0.305 4.820 4.527 -0.020 0.000 0.282 383 F C 1.153 176.812 175.800 -0.236 0.000 1.027 383 F CA 0.452 58.289 58.000 -0.272 0.000 1.333 383 F CB -0.355 38.464 39.000 -0.302 0.000 1.132 383 F HN -0.034 nan 8.300 nan 0.000 0.590 384 S N -0.237 115.523 115.700 0.100 0.000 2.592 384 S HA 0.485 4.944 4.470 -0.019 0.000 0.275 384 S C -0.857 173.823 174.600 0.133 0.000 1.169 384 S CA -0.811 57.417 58.200 0.047 0.000 0.958 384 S CB 0.840 64.045 63.200 0.009 0.000 1.095 384 S HN 0.082 nan 8.310 nan 0.000 0.471 385 R N 2.762 123.305 120.500 0.071 0.000 2.560 385 R HA 0.452 4.781 4.340 -0.019 0.000 0.270 385 R C -2.522 173.832 176.300 0.090 0.000 1.074 385 R CA -1.910 54.229 56.100 0.065 0.000 1.140 385 R CB 0.053 30.225 30.300 -0.212 0.000 1.073 385 R HN 0.385 nan 8.270 nan 0.000 0.527 386 P HA -0.076 nan 4.420 nan 0.000 0.264 386 P C -0.750 176.589 177.300 0.065 0.000 1.183 386 P CA -0.017 63.158 63.100 0.125 0.000 0.763 386 P CB 0.426 32.213 31.700 0.145 0.000 0.807 387 C N 6.177 125.522 119.300 0.074 0.000 2.293 387 C HA 0.427 4.875 4.460 -0.019 0.000 0.323 387 C C -0.148 174.871 174.990 0.049 0.000 1.240 387 C CA -1.042 58.002 59.018 0.043 0.000 1.497 387 C CB -1.017 26.743 27.740 0.033 0.000 2.171 387 C HN 0.533 nan 8.230 nan 0.000 0.465 388 L N 7.614 128.863 121.223 0.044 0.000 2.562 388 L HA 0.231 4.560 4.340 -0.019 0.000 0.271 388 L C 0.902 177.803 176.870 0.051 0.000 1.167 388 L CA 1.222 56.094 54.840 0.054 0.000 0.917 388 L CB -0.287 41.802 42.059 0.050 0.000 1.187 388 L HN 0.862 nan 8.230 nan 0.000 0.482 389 N N 3.302 122.043 118.700 0.067 0.000 2.735 389 N HA -0.179 4.550 4.740 -0.019 0.000 0.248 389 N C 0.008 175.526 175.510 0.014 0.000 1.083 389 N CA 1.085 54.168 53.050 0.055 0.000 0.703 389 N CB -1.317 37.204 38.487 0.056 0.000 1.005 389 N HN 0.990 nan 8.380 nan 0.000 0.550 390 G N -1.117 107.677 108.800 -0.010 0.000 2.430 390 G HA2 0.566 4.515 3.960 -0.019 0.000 0.300 390 G HA3 0.566 4.515 3.960 -0.019 0.000 0.300 390 G C -1.226 173.617 174.900 -0.096 0.000 1.330 390 G CA -0.880 44.190 45.100 -0.051 0.000 0.813 390 G HN 0.089 nan 8.290 nan 0.000 0.487 391 I N 1.546 122.045 120.570 -0.119 0.000 2.315 391 I HA 0.469 4.628 4.170 -0.019 0.000 0.291 391 I C 1.185 177.300 176.117 -0.004 0.000 1.006 391 I CA -0.424 60.801 61.300 -0.124 0.000 1.265 391 I CB 1.456 39.347 38.000 -0.181 0.000 1.387 391 I HN 0.595 nan 8.210 nan 0.000 0.475 392 G N 4.835 113.665 108.800 0.050 0.000 2.572 392 G HA2 0.282 4.231 3.960 -0.019 0.000 0.261 392 G HA3 0.282 4.231 3.960 -0.019 0.000 0.261 392 G C -0.281 174.641 174.900 0.036 0.000 1.197 392 G CA -0.527 44.596 45.100 0.039 0.000 0.870 392 G HN 0.749 nan 8.290 nan 0.000 0.548 393 E N -0.686 119.516 120.200 0.003 0.000 2.383 393 E HA 0.316 4.655 4.350 -0.019 0.000 0.264 393 E C -0.707 175.848 176.600 -0.075 0.000 1.050 393 E CA -0.277 56.112 56.400 -0.018 0.000 0.896 393 E CB 1.108 30.794 29.700 -0.023 0.000 0.982 393 E HN 0.265 nan 8.360 nan 0.000 0.424 394 I N 2.411 122.891 120.570 -0.149 0.000 2.378 394 I HA 0.201 4.359 4.170 -0.019 0.000 0.291 394 I C -0.715 175.100 176.117 -0.503 0.000 0.992 394 I CA -0.994 60.079 61.300 -0.378 0.000 1.154 394 I CB 1.580 39.225 38.000 -0.592 0.000 1.315 394 I HN 0.607 nan 8.210 nan 0.000 0.448 395 C N 5.270 124.306 119.300 -0.440 0.000 2.285 395 C HA 0.375 4.823 4.460 -0.019 0.000 0.335 395 C C -0.393 174.370 174.990 -0.378 0.000 1.267 395 C CA -0.704 58.118 59.018 -0.327 0.000 1.762 395 C CB -0.650 26.968 27.740 -0.204 0.000 2.365 395 C HN 0.667 nan 8.230 nan 0.000 0.527 396 W N 4.577 125.881 121.300 0.007 0.000 2.496 396 W HA 0.428 5.076 4.660 -0.019 0.000 0.327 396 W C -2.013 174.456 176.519 -0.082 0.000 1.086 396 W CA -2.457 54.877 57.345 -0.017 0.000 1.222 396 W CB 0.484 29.949 29.460 0.009 0.000 1.304 396 W HN 0.430 nan 8.180 nan 0.000 0.547 397 P HA 0.137 nan 4.420 nan 0.000 0.276 397 P C -0.707 176.788 177.300 0.324 0.000 1.230 397 P CA 0.087 63.160 63.100 -0.045 0.000 0.776 397 P CB 1.183 32.442 31.700 -0.736 0.000 0.888 398 V N -0.197 119.981 119.914 0.440 0.000 3.001 398 V HA 0.876 4.985 4.120 -0.019 0.000 0.314 398 V C -0.013 176.259 176.094 0.296 0.000 1.099 398 V CA -1.617 60.932 62.300 0.415 0.000 0.989 398 V CB 1.329 33.279 31.823 0.211 0.000 1.040 398 V HN 0.649 nan 8.190 nan 0.000 0.434 399 A N 2.570 125.370 122.820 -0.033 0.000 2.466 399 A HA 0.666 4.974 4.320 -0.019 0.000 0.238 399 A C 0.755 178.239 177.584 -0.166 0.000 1.074 399 A CA 0.612 52.427 52.037 -0.370 0.000 0.774 399 A CB -0.298 18.481 19.000 -0.368 0.000 1.015 399 A HN 1.282 nan 8.150 nan 0.000 0.498 400 R N 0.000 120.374 120.500 -0.211 0.000 2.786 400 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 400 R CA 0.000 56.045 56.100 -0.091 0.000 0.921 400 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 400 R HN 0.000 nan 8.270 nan 0.000 0.535