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 3etb_1_G DATA FIRST_RESID 0 DATA SEQUENCE KDIQMTQTTS SLSASLGDRV TVScRASQDI RNYLNWYQQK PDGTVKFLIY DATA SEQUENCE YTSRLQPGVP SRFSGSGSGT DYSLTINNLE QEDIGTYFcQ QGNTPPWTFG DATA SEQUENCE GGTKLEIKRG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XEVQLQQSGP ELVKPGASVK IScKDSGYAF NSSWMNWVKQ RPGQGLEWIG DATA SEQUENCE RIPGDGDSNY NGKFEGKAIL TADKSSSTAY MQLTSVDSAV YFcARSGLLR DATA SEQUENCE MDYWGQGTSV TVSS 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 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.610 176.600 0.016 0.000 0.988 0 K CA 0.000 56.293 56.287 0.010 0.000 0.838 0 K CB 0.000 32.507 32.500 0.011 0.000 1.064 1 D N -0.495 119.919 120.400 0.023 0.000 2.507 1 D HA 0.619 5.259 4.640 -0.001 0.000 0.280 1 D C -0.069 176.254 176.300 0.038 0.000 1.219 1 D CA -0.343 53.680 54.000 0.038 0.000 1.085 1 D CB 0.637 41.469 40.800 0.053 0.000 1.134 1 D HN 0.510 nan 8.370 nan 0.000 0.583 2 I N 0.645 121.245 120.570 0.050 0.000 2.410 2 I HA 0.269 4.438 4.170 -0.001 0.000 0.286 2 I C 0.113 176.260 176.117 0.050 0.000 1.009 2 I CA -0.548 60.777 61.300 0.041 0.000 1.111 2 I CB 1.275 39.296 38.000 0.034 0.000 1.262 2 I HN 0.274 nan 8.210 nan 0.000 0.443 3 Q N 7.750 127.578 119.800 0.047 0.000 2.314 3 Q HA 0.487 4.826 4.340 -0.001 0.000 0.257 3 Q C -0.533 175.497 176.000 0.050 0.000 0.975 3 Q CA -0.488 55.349 55.803 0.056 0.000 0.933 3 Q CB 1.171 29.939 28.738 0.051 0.000 1.195 3 Q HN 0.500 nan 8.270 nan 0.000 0.426 4 M N 2.294 121.929 119.600 0.059 0.000 2.180 4 M HA 0.390 4.869 4.480 -0.001 0.000 0.358 4 M C -0.507 175.828 176.300 0.059 0.000 1.233 4 M CA -0.251 55.075 55.300 0.044 0.000 1.114 4 M CB 1.152 33.773 32.600 0.036 0.000 1.594 4 M HN 0.658 nan 8.290 nan 0.000 0.467 5 T N 3.849 118.432 114.554 0.049 0.000 2.792 5 T HA 0.405 4.754 4.350 -0.001 0.000 0.280 5 T C -0.051 174.682 174.700 0.055 0.000 0.990 5 T CA -0.552 61.579 62.100 0.052 0.000 0.960 5 T CB 1.171 70.067 68.868 0.047 0.000 0.939 5 T HN 0.486 nan 8.240 nan 0.000 0.439 6 Q N 2.282 122.113 119.800 0.053 0.000 2.721 6 Q HA 0.179 4.518 4.340 -0.001 0.000 0.257 6 Q C 1.410 177.437 176.000 0.044 0.000 1.070 6 Q CA -0.389 55.450 55.803 0.060 0.000 0.910 6 Q CB 0.616 29.385 28.738 0.052 0.000 1.163 6 Q HN 0.968 nan 8.270 nan 0.000 0.501 7 T N -2.427 112.153 114.554 0.044 0.000 2.624 7 T HA -0.236 4.113 4.350 -0.001 0.000 0.266 7 T C 1.323 176.037 174.700 0.023 0.000 1.050 7 T CA 1.922 64.040 62.100 0.031 0.000 1.163 7 T CB -0.882 68.004 68.868 0.029 0.000 0.861 7 T HN 0.560 nan 8.240 nan 0.000 0.443 8 T N 1.221 115.790 114.554 0.025 0.000 2.775 8 T HA 0.477 4.826 4.350 -0.001 0.000 0.287 8 T C 1.220 175.926 174.700 0.011 0.000 0.909 8 T CA -0.114 61.994 62.100 0.014 0.000 1.081 8 T CB 0.897 69.770 68.868 0.008 0.000 0.891 8 T HN 0.430 nan 8.240 nan 0.000 0.544 9 S N 2.235 117.938 115.700 0.005 0.000 2.489 9 S HA 0.200 4.670 4.470 -0.001 0.000 0.228 9 S C 0.817 175.414 174.600 -0.006 0.000 0.995 9 S CA -0.072 58.126 58.200 -0.004 0.000 0.934 9 S CB -0.170 63.030 63.200 0.000 0.000 0.771 9 S HN 0.877 nan 8.310 nan 0.000 0.522 10 S N -0.035 115.665 115.700 0.001 0.000 2.578 10 S HA 0.641 5.110 4.470 -0.001 0.000 0.272 10 S C -2.356 172.245 174.600 0.001 0.000 1.145 10 S CA -0.842 57.361 58.200 0.005 0.000 0.835 10 S CB 0.879 64.084 63.200 0.008 0.000 1.104 10 S HN 0.835 nan 8.310 nan 0.000 0.458 11 L N 0.088 121.313 121.223 0.003 0.000 2.866 11 L HA 0.886 5.225 4.340 -0.001 0.000 0.262 11 L C -0.669 176.200 176.870 -0.003 0.000 0.986 11 L CA -0.699 54.137 54.840 -0.006 0.000 0.925 11 L CB 0.967 43.013 42.059 -0.022 0.000 1.484 11 L HN 0.730 nan 8.230 nan 0.000 0.414 12 S N -0.266 115.429 115.700 -0.008 0.000 2.568 12 S HA 1.064 5.533 4.470 -0.001 0.000 0.293 12 S C -0.527 174.062 174.600 -0.017 0.000 1.089 12 S CA -0.168 58.028 58.200 -0.006 0.000 0.945 12 S CB 2.060 65.259 63.200 -0.001 0.000 1.077 12 S HN 2.254 nan 8.310 nan 0.000 0.485 13 A N 1.395 124.204 122.820 -0.018 0.000 2.547 13 A HA 0.685 5.005 4.320 -0.001 0.000 0.298 13 A C -0.085 177.485 177.584 -0.023 0.000 1.062 13 A CA -0.750 51.271 52.037 -0.027 0.000 0.748 13 A CB 0.782 19.754 19.000 -0.046 0.000 1.288 13 A HN 0.860 nan 8.150 nan 0.000 0.396 14 S N 0.853 116.540 115.700 -0.021 0.000 2.589 14 S HA 0.315 4.784 4.470 -0.001 0.000 0.256 14 S C 0.687 175.274 174.600 -0.022 0.000 1.383 14 S CA -0.123 58.067 58.200 -0.017 0.000 0.983 14 S CB -0.004 63.186 63.200 -0.017 0.000 0.908 14 S HN 0.557 nan 8.310 nan 0.000 0.572 15 L N 0.809 122.022 121.223 -0.016 0.000 2.436 15 L HA 0.439 4.778 4.340 -0.001 0.000 0.265 15 L C 1.591 178.447 176.870 -0.024 0.000 1.168 15 L CA 0.208 55.038 54.840 -0.017 0.000 0.815 15 L CB -0.227 41.827 42.059 -0.008 0.000 1.109 15 L HN 1.001 nan 8.230 nan 0.000 0.462 16 G N 0.582 109.364 108.800 -0.030 0.000 2.159 16 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.256 16 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.256 16 G C -0.025 174.847 174.900 -0.047 0.000 0.977 16 G CA -0.240 44.840 45.100 -0.034 0.000 0.652 16 G HN 0.649 nan 8.290 nan 0.000 0.531 17 D N -0.394 119.973 120.400 -0.056 0.000 2.294 17 D HA 0.423 5.062 4.640 -0.001 0.000 0.250 17 D C 0.585 176.828 176.300 -0.096 0.000 1.058 17 D CA -0.432 53.527 54.000 -0.068 0.000 0.950 17 D CB 0.863 41.623 40.800 -0.065 0.000 1.158 17 D HN 0.245 nan 8.370 nan 0.000 0.453 18 R N 1.840 122.278 120.500 -0.104 0.000 2.369 18 R HA 0.289 4.628 4.340 -0.001 0.000 0.310 18 R C -1.086 175.120 176.300 -0.157 0.000 1.141 18 R CA -0.453 55.566 56.100 -0.136 0.000 1.116 18 R CB -0.098 30.132 30.300 -0.117 0.000 1.135 18 R HN 0.142 nan 8.270 nan 0.000 0.529 19 V N 3.229 123.023 119.914 -0.199 0.000 2.775 19 V HA 0.205 4.324 4.120 -0.001 0.000 0.299 19 V C 0.411 176.343 176.094 -0.271 0.000 1.062 19 V CA 0.112 62.281 62.300 -0.218 0.000 1.063 19 V CB 1.645 33.321 31.823 -0.246 0.000 0.994 19 V HN 0.674 nan 8.190 nan 0.000 0.483 20 T N 3.666 118.079 114.554 -0.235 0.000 2.881 20 T HA 0.483 4.832 4.350 -0.001 0.000 0.291 20 T C -0.621 173.940 174.700 -0.232 0.000 0.990 20 T CA -0.315 61.635 62.100 -0.249 0.000 0.976 20 T CB 1.442 70.206 68.868 -0.173 0.000 0.970 20 T HN 0.367 nan 8.240 nan 0.000 0.438 21 V N 3.919 123.640 119.914 -0.321 0.000 2.398 21 V HA 0.657 4.776 4.120 -0.001 0.000 0.286 21 V C 0.253 176.301 176.094 -0.076 0.000 1.026 21 V CA -0.846 61.326 62.300 -0.214 0.000 0.868 21 V CB 1.526 33.163 31.823 -0.310 0.000 0.982 21 V HN 0.999 nan 8.190 nan 0.000 0.443 22 S N 3.890 119.651 115.700 0.102 0.000 2.454 22 S HA 0.626 5.095 4.470 -0.001 0.000 0.306 22 S C -0.487 174.308 174.600 0.325 0.000 1.100 22 S CA -0.624 57.711 58.200 0.226 0.000 1.087 22 S CB 1.440 64.700 63.200 0.101 0.000 1.019 22 S HN 0.766 nan 8.310 nan 0.000 0.480 23 c N 2.606 121.458 118.600 0.420 0.000 2.354 23 c HA 0.845 5.414 4.570 -0.001 0.000 0.381 23 c C -0.335 173.855 174.090 0.167 0.000 1.240 23 c CA -0.552 55.897 56.329 0.200 0.000 2.089 23 c CB 1.220 43.696 42.510 -0.057 0.000 2.234 23 c HN 1.061 nan 8.230 nan 0.000 0.544 24 R N 1.669 122.235 120.500 0.110 0.000 3.146 24 R HA 0.405 4.744 4.340 -0.001 0.000 0.283 24 R C -0.487 175.864 176.300 0.085 0.000 1.375 24 R CA 0.015 56.182 56.100 0.111 0.000 1.029 24 R CB 0.667 31.014 30.300 0.078 0.000 1.375 24 R HN 0.991 nan 8.270 nan 0.000 0.380 25 A N 1.283 124.169 122.820 0.111 0.000 2.325 25 A HA 0.194 4.513 4.320 -0.001 0.000 0.260 25 A C 0.978 178.597 177.584 0.059 0.000 1.133 25 A CA 0.474 52.554 52.037 0.071 0.000 0.801 25 A CB 0.322 19.374 19.000 0.087 0.000 1.092 25 A HN 0.775 nan 8.150 nan 0.000 0.504 26 S N -1.427 114.299 115.700 0.044 0.000 2.663 26 S HA 0.396 4.866 4.470 -0.001 0.000 0.243 26 S C -0.165 174.454 174.600 0.033 0.000 1.009 26 S CA 0.348 58.570 58.200 0.037 0.000 0.988 26 S CB -0.575 62.645 63.200 0.032 0.000 0.896 26 S HN 1.184 nan 8.310 nan 0.000 0.502 27 Q N -0.405 119.419 119.800 0.040 0.000 2.913 27 Q HA 0.139 4.478 4.340 -0.001 0.000 0.213 27 Q C -1.810 174.217 176.000 0.045 0.000 0.981 27 Q CA -0.739 55.085 55.803 0.034 0.000 1.133 27 Q CB -0.717 28.035 28.738 0.023 0.000 1.839 27 Q HN 0.051 nan 8.270 nan 0.000 0.540 28 D N 3.980 124.410 120.400 0.050 0.000 3.988 28 D HA -0.151 4.488 4.640 -0.001 0.000 0.201 28 D C 0.786 177.123 176.300 0.062 0.000 1.147 28 D CA 1.267 55.308 54.000 0.069 0.000 0.749 28 D CB 0.500 41.328 40.800 0.047 0.000 1.190 28 D HN 0.590 nan 8.370 nan 0.000 0.621 29 I N 0.725 121.350 120.570 0.092 0.000 3.875 29 I HA 0.135 4.304 4.170 -0.001 0.000 0.329 29 I C 0.395 176.552 176.117 0.067 0.000 1.295 29 I CA -0.554 60.761 61.300 0.024 0.000 1.129 29 I CB -0.298 37.666 38.000 -0.059 0.000 1.008 29 I HN 0.424 nan 8.210 nan 0.000 0.413 30 R N 2.056 122.634 120.500 0.129 0.000 3.188 30 R HA -0.261 4.079 4.340 -0.001 0.000 0.247 30 R C 0.014 176.421 176.300 0.178 0.000 0.918 30 R CA 0.765 56.965 56.100 0.166 0.000 0.629 30 R CB -3.019 27.373 30.300 0.153 0.000 1.087 30 R HN 0.695 nan 8.270 nan 0.000 0.462 31 N N -2.571 116.169 118.700 0.067 0.000 2.927 31 N HA -0.250 4.489 4.740 -0.001 0.000 0.215 31 N C -0.574 174.560 175.510 -0.627 0.000 0.868 31 N CA 2.149 55.006 53.050 -0.321 0.000 1.075 31 N CB -1.032 37.023 38.487 -0.719 0.000 0.989 31 N HN 0.526 nan 8.380 nan 0.000 0.609 32 Y N 2.133 122.172 120.300 -0.434 0.000 2.619 32 Y HA 0.308 4.857 4.550 -0.002 0.000 0.339 32 Y C 0.844 176.486 175.900 -0.431 0.000 1.224 32 Y CA 0.555 58.469 58.100 -0.309 0.000 1.946 32 Y CB -0.157 38.204 38.460 -0.165 0.000 1.957 32 Y HN 0.180 nan 8.280 nan 0.000 0.421 33 L N 2.891 123.852 121.223 -0.437 0.000 2.445 33 L HA 0.586 4.926 4.340 -0.001 0.000 0.262 33 L C -1.652 174.990 176.870 -0.380 0.000 0.974 33 L CA -0.550 53.975 54.840 -0.525 0.000 0.822 33 L CB 2.242 43.756 42.059 -0.908 0.000 1.339 33 L HN 0.341 nan 8.230 nan 0.000 0.409 34 N N 2.786 121.257 118.700 -0.382 0.000 2.357 34 N HA 0.523 5.262 4.740 -0.001 0.000 0.284 34 N C -1.873 173.402 175.510 -0.391 0.000 1.236 34 N CA -0.294 52.604 53.050 -0.253 0.000 0.774 34 N CB 1.697 40.113 38.487 -0.118 0.000 1.534 34 N HN 0.526 nan 8.380 nan 0.000 0.478 35 W N 0.386 121.533 121.300 -0.255 0.000 2.736 35 W HA 0.533 5.192 4.660 -0.001 0.000 0.335 35 W C -0.845 175.538 176.519 -0.227 0.000 1.059 35 W CA -0.438 56.852 57.345 -0.092 0.000 1.226 35 W CB 1.035 30.525 29.460 0.051 0.000 1.416 35 W HN 0.352 nan 8.180 nan 0.000 0.505 36 Y N 0.836 121.408 120.300 0.453 0.000 2.499 36 Y HA 0.381 4.931 4.550 -0.001 0.000 0.347 36 Y C -0.183 175.776 175.900 0.098 0.000 0.987 36 Y CA -1.483 56.738 58.100 0.201 0.000 1.044 36 Y CB 2.095 40.565 38.460 0.015 0.000 1.245 36 Y HN 0.329 nan 8.280 nan 0.000 0.461 37 Q N 2.649 122.449 119.800 -0.001 0.000 2.333 37 Q HA 0.320 4.659 4.340 -0.001 0.000 0.265 37 Q C -1.304 174.517 176.000 -0.298 0.000 0.989 37 Q CA -0.946 54.617 55.803 -0.399 0.000 0.842 37 Q CB 1.598 30.044 28.738 -0.485 0.000 1.262 37 Q HN 0.793 nan 8.270 nan 0.000 0.451 38 Q N 4.515 124.171 119.800 -0.240 0.000 2.421 38 Q HA 0.198 4.537 4.340 -0.001 0.000 0.242 38 Q C -0.614 175.311 176.000 -0.125 0.000 1.024 38 Q CA -0.642 55.039 55.803 -0.204 0.000 0.891 38 Q CB 0.721 29.387 28.738 -0.120 0.000 1.222 38 Q HN 0.416 nan 8.270 nan 0.000 0.483 39 K N 3.656 123.989 120.400 -0.113 0.000 2.274 39 K HA -0.037 4.282 4.320 -0.001 0.000 0.255 39 K C -1.766 174.830 176.600 -0.007 0.000 1.005 39 K CA -0.992 55.266 56.287 -0.049 0.000 0.864 39 K CB -0.075 32.409 32.500 -0.027 0.000 1.013 39 K HN 0.472 nan 8.250 nan 0.000 0.519 40 P HA -0.097 nan 4.420 nan 0.000 0.218 40 P C -0.286 177.037 177.300 0.037 0.000 1.152 40 P CA 1.119 64.237 63.100 0.031 0.000 0.826 40 P CB -0.013 31.707 31.700 0.033 0.000 0.790 41 D N -0.528 119.892 120.400 0.034 0.000 2.941 41 D HA 0.141 4.780 4.640 -0.001 0.000 0.236 41 D C 1.245 177.582 176.300 0.061 0.000 1.147 41 D CA 0.118 54.144 54.000 0.043 0.000 0.975 41 D CB -1.601 39.221 40.800 0.038 0.000 1.162 41 D HN 0.118 nan 8.370 nan 0.000 0.444 42 G N -0.247 108.597 108.800 0.074 0.000 2.327 42 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.297 42 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.297 42 G C 0.650 175.660 174.900 0.183 0.000 0.994 42 G CA 1.109 46.286 45.100 0.129 0.000 0.735 42 G HN 0.680 nan 8.290 nan 0.000 0.518 43 T N -1.613 112.995 114.554 0.090 0.000 2.814 43 T HA 0.601 4.950 4.350 -0.001 0.000 0.284 43 T C -0.085 174.535 174.700 -0.133 0.000 0.998 43 T CA 0.114 62.260 62.100 0.077 0.000 0.935 43 T CB 1.369 70.274 68.868 0.063 0.000 1.167 43 T HN 0.516 nan 8.240 nan 0.000 0.545 44 V N 2.586 122.368 119.914 -0.221 0.000 2.612 44 V HA 0.454 4.573 4.120 -0.001 0.000 0.301 44 V C -0.493 175.357 176.094 -0.406 0.000 1.059 44 V CA -0.869 61.075 62.300 -0.595 0.000 0.886 44 V CB 1.975 32.910 31.823 -1.480 0.000 1.007 44 V HN 0.777 nan 8.190 nan 0.000 0.426 45 K N 3.466 123.710 120.400 -0.261 0.000 2.182 45 K HA 0.532 4.851 4.320 -0.001 0.000 0.262 45 K C -1.126 175.546 176.600 0.120 0.000 0.957 45 K CA -0.715 55.542 56.287 -0.050 0.000 0.842 45 K CB 2.203 34.672 32.500 -0.053 0.000 1.099 45 K HN 0.529 nan 8.250 nan 0.000 0.438 46 F N 4.682 124.677 119.950 0.074 0.000 2.421 46 F HA 0.178 4.704 4.527 -0.001 0.000 0.358 46 F C 0.206 176.008 175.800 0.004 0.000 1.115 46 F CA -0.348 57.737 58.000 0.142 0.000 1.160 46 F CB 0.225 39.353 39.000 0.214 0.000 1.123 46 F HN 0.480 nan 8.300 nan 0.000 0.508 47 L N 5.255 126.250 121.223 -0.380 0.000 2.379 47 L HA 0.344 4.683 4.340 -0.001 0.000 0.190 47 L C -0.010 176.574 176.870 -0.478 0.000 1.111 47 L CA 0.268 54.890 54.840 -0.364 0.000 0.820 47 L CB 0.039 42.047 42.059 -0.084 0.000 1.046 47 L HN 0.367 nan 8.230 nan 0.000 0.485 48 I N -0.749 119.593 120.570 -0.380 0.000 2.608 48 I HA 0.268 4.437 4.170 -0.001 0.000 0.295 48 I C -1.264 174.749 176.117 -0.174 0.000 1.049 48 I CA -0.899 60.262 61.300 -0.232 0.000 1.063 48 I CB 2.080 40.076 38.000 -0.007 0.000 1.248 48 I HN 0.000 nan 8.210 nan 0.000 0.424 49 Y N 3.465 123.649 120.300 -0.193 0.000 2.524 49 Y HA 0.560 5.109 4.550 -0.001 0.000 0.344 49 Y C -0.211 175.722 175.900 0.055 0.000 1.012 49 Y CA -1.745 56.349 58.100 -0.010 0.000 1.068 49 Y CB 0.660 39.239 38.460 0.199 0.000 1.249 49 Y HN 0.593 nan 8.280 nan 0.000 0.468 50 Y N 3.108 123.341 120.300 -0.111 0.000 3.125 50 Y HA -0.341 4.208 4.550 -0.001 0.000 0.200 50 Y C 0.846 176.615 175.900 -0.218 0.000 1.373 50 Y CA 1.493 59.441 58.100 -0.255 0.000 1.180 50 Y CB -1.625 36.651 38.460 -0.308 0.000 1.381 50 Y HN 1.153 nan 8.280 nan 0.000 0.501 51 T N -2.699 111.708 114.554 -0.246 0.000 12.892 51 T HA -0.366 3.983 4.350 -0.001 0.000 0.418 51 T C 0.927 175.643 174.700 0.026 0.000 1.450 51 T CA 2.848 64.903 62.100 -0.075 0.000 2.382 51 T CB -1.712 67.100 68.868 -0.094 0.000 2.816 51 T HN 1.314 nan 8.240 nan 0.000 0.702 52 S N 0.783 116.447 115.700 -0.061 0.000 2.787 52 S HA 0.306 4.775 4.470 -0.001 0.000 0.255 52 S C 0.248 174.762 174.600 -0.143 0.000 1.051 52 S CA -0.662 57.500 58.200 -0.063 0.000 1.124 52 S CB 0.505 63.683 63.200 -0.035 0.000 1.104 52 S HN 0.516 nan 8.310 nan 0.000 0.623 53 R N 1.919 122.240 120.500 -0.298 0.000 2.370 53 R HA 0.349 4.688 4.340 -0.001 0.000 0.309 53 R C -0.496 175.608 176.300 -0.327 0.000 1.059 53 R CA -0.093 55.752 56.100 -0.425 0.000 0.981 53 R CB 0.195 29.896 30.300 -0.997 0.000 0.972 53 R HN 0.406 nan 8.270 nan 0.000 0.437 54 L N 2.859 123.988 121.223 -0.156 0.000 2.331 54 L HA 0.091 4.430 4.340 -0.001 0.000 0.278 54 L C 0.855 177.691 176.870 -0.056 0.000 1.106 54 L CA -0.497 54.276 54.840 -0.112 0.000 0.824 54 L CB 0.914 42.923 42.059 -0.084 0.000 1.142 54 L HN 0.417 nan 8.230 nan 0.000 0.443 55 Q N 6.304 126.032 119.800 -0.120 0.000 2.395 55 Q HA 0.134 4.473 4.340 -0.001 0.000 0.271 55 Q C -2.231 173.730 176.000 -0.065 0.000 1.026 55 Q CA -0.943 54.806 55.803 -0.091 0.000 0.900 55 Q CB 0.603 29.170 28.738 -0.284 0.000 1.266 55 Q HN 0.204 nan 8.270 nan 0.000 0.430 56 P HA 0.083 nan 4.420 nan 0.000 0.268 56 P C 0.201 177.467 177.300 -0.056 0.000 1.204 56 P CA 0.933 64.017 63.100 -0.027 0.000 0.768 56 P CB 0.983 32.681 31.700 -0.002 0.000 0.842 57 G N 1.653 110.414 108.800 -0.065 0.000 2.349 57 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.213 57 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.213 57 G C 0.002 174.826 174.900 -0.126 0.000 1.044 57 G CA -0.051 45.001 45.100 -0.080 0.000 0.633 57 G HN 0.554 nan 8.290 nan 0.000 0.506 58 V N 4.792 124.598 119.914 -0.181 0.000 2.617 58 V HA 0.320 4.439 4.120 -0.001 0.000 0.304 58 V C -0.924 175.031 176.094 -0.231 0.000 1.040 58 V CA -0.116 61.998 62.300 -0.309 0.000 1.149 58 V CB 0.737 32.334 31.823 -0.377 0.000 0.914 58 V HN 0.448 nan 8.190 nan 0.000 0.487 59 P HA 0.080 nan 4.420 nan 0.000 0.267 59 P C 0.936 178.263 177.300 0.044 0.000 1.209 59 P CA 0.031 63.097 63.100 -0.058 0.000 0.763 59 P CB 0.857 32.565 31.700 0.015 0.000 0.816 60 S N 3.931 119.647 115.700 0.028 0.000 2.462 60 S HA -0.281 4.188 4.470 -0.001 0.000 0.251 60 S C 1.435 176.080 174.600 0.075 0.000 1.018 60 S CA 1.382 59.605 58.200 0.038 0.000 0.988 60 S CB -0.956 62.253 63.200 0.015 0.000 0.766 60 S HN 0.697 nan 8.310 nan 0.000 0.504 61 R N -0.594 119.985 120.500 0.131 0.000 2.313 61 R HA 0.314 4.654 4.340 -0.001 0.000 0.199 61 R C -0.164 176.181 176.300 0.076 0.000 0.958 61 R CA -0.089 56.062 56.100 0.086 0.000 1.047 61 R CB -0.337 29.995 30.300 0.054 0.000 0.955 61 R HN 0.348 nan 8.270 nan 0.000 0.481 62 F N 1.469 121.365 119.950 -0.089 0.000 2.403 62 F HA 0.488 5.014 4.527 -0.001 0.000 0.326 62 F C 0.489 176.210 175.800 -0.133 0.000 1.099 62 F CA -0.437 57.489 58.000 -0.124 0.000 1.036 62 F CB 1.545 40.478 39.000 -0.110 0.000 1.336 62 F HN 0.174 nan 8.300 nan 0.000 0.497 63 S N -0.813 114.888 115.700 0.003 0.000 2.744 63 S HA 0.511 4.980 4.470 -0.001 0.000 0.310 63 S C -1.010 173.508 174.600 -0.137 0.000 0.896 63 S CA -0.871 57.293 58.200 -0.061 0.000 0.807 63 S CB 0.035 63.190 63.200 -0.074 0.000 1.007 63 S HN 1.033 nan 8.310 nan 0.000 0.483 64 G N 0.936 109.683 108.800 -0.088 0.000 2.461 64 G HA2 0.806 4.765 3.960 -0.001 0.000 0.329 64 G HA3 0.806 4.765 3.960 -0.001 0.000 0.329 64 G C -0.661 174.240 174.900 0.000 0.000 1.170 64 G CA -0.772 44.292 45.100 -0.060 0.000 0.935 64 G HN 1.126 nan 8.290 nan 0.000 0.492 65 S N -1.965 113.779 115.700 0.074 0.000 2.625 65 S HA 0.921 5.390 4.470 -0.001 0.000 0.271 65 S C 0.087 174.727 174.600 0.065 0.000 1.161 65 S CA 0.219 58.442 58.200 0.039 0.000 0.820 65 S CB 1.634 64.819 63.200 -0.027 0.000 1.137 65 S HN 2.263 nan 8.310 nan 0.000 0.470 66 G N 0.564 109.328 108.800 -0.059 0.000 2.434 66 G HA2 0.377 4.336 3.960 -0.001 0.000 0.671 66 G HA3 0.377 4.336 3.960 -0.001 0.000 0.671 66 G C -0.669 174.049 174.900 -0.303 0.000 1.280 66 G CA 0.018 44.957 45.100 -0.269 0.000 0.975 66 G HN 1.596 nan 8.290 nan 0.000 0.510 67 S N -1.342 113.993 115.700 -0.610 0.000 2.715 67 S HA 0.711 5.180 4.470 -0.001 0.000 0.290 67 S C 0.737 175.116 174.600 -0.369 0.000 1.008 67 S CA 1.326 59.338 58.200 -0.313 0.000 0.850 67 S CB 0.685 63.821 63.200 -0.106 0.000 1.059 67 S HN 3.210 nan 8.310 nan 0.000 0.455 68 G N 2.490 111.233 108.800 -0.094 0.000 2.742 68 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.255 68 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.255 68 G C 0.428 175.351 174.900 0.040 0.000 1.322 68 G CA 0.845 45.920 45.100 -0.041 0.000 0.967 68 G HN 2.111 nan 8.290 nan 0.000 0.556 69 T N -2.047 112.480 114.554 -0.044 0.000 3.339 69 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 69 T C -0.704 174.007 174.700 0.019 0.000 1.012 69 T CA 0.789 62.952 62.100 0.104 0.000 0.937 69 T CB 0.675 69.588 68.868 0.074 0.000 1.164 69 T HN 0.447 nan 8.240 nan 0.000 0.509 70 D N 1.420 121.656 120.400 -0.274 0.000 2.363 70 D HA 0.393 5.032 4.640 -0.001 0.000 0.258 70 D C -1.180 174.925 176.300 -0.325 0.000 1.259 70 D CA -0.332 53.567 54.000 -0.168 0.000 0.921 70 D CB 0.475 41.195 40.800 -0.133 0.000 1.201 70 D HN 0.315 nan 8.370 nan 0.000 0.524 71 Y N 0.374 120.724 120.300 0.083 0.000 2.496 71 Y HA 0.727 5.276 4.550 -0.001 0.000 0.331 71 Y C 0.681 176.778 175.900 0.329 0.000 1.140 71 Y CA -0.991 57.209 58.100 0.166 0.000 1.166 71 Y CB 1.896 40.443 38.460 0.146 0.000 1.249 71 Y HN 0.143 nan 8.280 nan 0.000 0.479 72 S N 1.210 117.182 115.700 0.453 0.000 2.548 72 S HA 0.481 4.950 4.470 -0.001 0.000 0.278 72 S C -1.862 172.592 174.600 -0.242 0.000 1.150 72 S CA -0.866 57.457 58.200 0.205 0.000 0.907 72 S CB 1.267 64.497 63.200 0.050 0.000 1.108 72 S HN 0.597 nan 8.310 nan 0.000 0.459 73 L N 2.367 123.069 121.223 -0.868 0.000 2.350 73 L HA 0.792 5.131 4.340 -0.001 0.000 0.275 73 L C -0.499 176.002 176.870 -0.616 0.000 1.099 73 L CA 0.608 54.860 54.840 -0.979 0.000 0.808 73 L CB 1.169 42.335 42.059 -1.489 0.000 1.149 73 L HN 0.940 nan 8.230 nan 0.000 0.442 74 T N 5.748 120.005 114.554 -0.493 0.000 2.890 74 T HA 0.507 4.856 4.350 -0.001 0.000 0.295 74 T C -0.077 174.340 174.700 -0.473 0.000 0.993 74 T CA -0.136 61.722 62.100 -0.404 0.000 0.979 74 T CB 0.610 69.317 68.868 -0.268 0.000 0.967 74 T HN 0.450 nan 8.240 nan 0.000 0.441 75 I N 3.686 123.936 120.570 -0.534 0.000 2.316 75 I HA 0.199 4.369 4.170 -0.001 0.000 0.286 75 I C 0.233 176.129 176.117 -0.367 0.000 1.107 75 I CA -0.881 60.043 61.300 -0.627 0.000 1.219 75 I CB 0.095 37.648 38.000 -0.745 0.000 1.455 75 I HN 0.514 nan 8.210 nan 0.000 0.498 76 N N 6.672 125.210 118.700 -0.271 0.000 2.407 76 N HA -0.075 4.664 4.740 -0.001 0.000 0.250 76 N C 0.319 175.749 175.510 -0.134 0.000 1.236 76 N CA 0.352 53.303 53.050 -0.166 0.000 0.879 76 N CB 0.282 38.700 38.487 -0.115 0.000 1.088 76 N HN 0.661 nan 8.380 nan 0.000 0.450 77 N N 0.073 118.713 118.700 -0.101 0.000 2.717 77 N HA -0.256 4.483 4.740 -0.001 0.000 0.298 77 N C -0.155 175.313 175.510 -0.070 0.000 1.128 77 N CA 0.051 53.058 53.050 -0.073 0.000 0.778 77 N CB -0.838 37.621 38.487 -0.047 0.000 0.972 77 N HN 0.438 nan 8.380 nan 0.000 0.573 78 L N 0.321 121.492 121.223 -0.087 0.000 2.535 78 L HA -0.007 4.333 4.340 -0.001 0.000 0.301 78 L C 0.588 177.444 176.870 -0.025 0.000 1.275 78 L CA 1.036 55.831 54.840 -0.075 0.000 0.843 78 L CB 0.022 42.035 42.059 -0.076 0.000 1.094 78 L HN 0.589 nan 8.230 nan 0.000 0.532 79 E N 0.933 121.136 120.200 0.005 0.000 2.321 79 E HA 0.087 4.436 4.350 -0.001 0.000 0.278 79 E C -0.215 176.411 176.600 0.044 0.000 0.902 79 E CA -0.598 55.819 56.400 0.028 0.000 0.758 79 E CB 1.760 31.488 29.700 0.046 0.000 1.213 79 E HN 0.584 nan 8.360 nan 0.000 0.426 80 Q N 2.131 121.951 119.800 0.034 0.000 2.250 80 Q HA -0.275 4.064 4.340 -0.001 0.000 0.215 80 Q C 0.816 176.849 176.000 0.055 0.000 1.002 80 Q CA 2.532 58.358 55.803 0.039 0.000 0.910 80 Q CB -0.083 28.673 28.738 0.030 0.000 0.939 80 Q HN 0.619 nan 8.270 nan 0.000 0.416 81 E N -1.278 118.960 120.200 0.063 0.000 2.320 81 E HA 0.014 4.363 4.350 -0.001 0.000 0.189 81 E C -0.121 176.552 176.600 0.121 0.000 1.100 81 E CA 0.378 56.822 56.400 0.074 0.000 1.009 81 E CB 0.263 29.997 29.700 0.057 0.000 1.145 81 E HN 0.338 nan 8.360 nan 0.000 0.454 82 D N 0.318 120.808 120.400 0.151 0.000 2.498 82 D HA 0.086 4.725 4.640 -0.001 0.000 0.223 82 D C 0.583 177.034 176.300 0.252 0.000 1.125 82 D CA -0.246 53.909 54.000 0.259 0.000 0.835 82 D CB 0.622 41.558 40.800 0.227 0.000 1.086 82 D HN 0.155 nan 8.370 nan 0.000 0.510 83 I N 1.539 122.200 120.570 0.152 0.000 3.094 83 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 83 I C 1.501 177.694 176.117 0.128 0.000 1.250 83 I CA 1.090 62.471 61.300 0.136 0.000 1.401 83 I CB -0.323 37.726 38.000 0.081 0.000 1.343 83 I HN 0.139 nan 8.210 nan 0.000 0.599 84 G N 4.293 113.169 108.800 0.125 0.000 2.357 84 G HA2 0.150 4.109 3.960 -0.001 0.000 0.289 84 G HA3 0.150 4.109 3.960 -0.001 0.000 0.289 84 G C -1.188 173.759 174.900 0.080 0.000 1.302 84 G CA -0.784 44.338 45.100 0.037 0.000 0.936 84 G HN 0.603 nan 8.290 nan 0.000 0.513 85 T N 0.999 115.564 114.554 0.018 0.000 2.791 85 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 85 T C -1.134 173.627 174.700 0.102 0.000 0.999 85 T CA -0.124 62.039 62.100 0.105 0.000 0.952 85 T CB 0.890 69.835 68.868 0.128 0.000 0.938 85 T HN 0.415 nan 8.240 nan 0.000 0.444 86 Y N 2.561 122.945 120.300 0.140 0.000 2.327 86 Y HA 0.569 5.118 4.550 -0.001 0.000 0.336 86 Y C -0.033 176.030 175.900 0.272 0.000 1.035 86 Y CA -1.111 57.167 58.100 0.297 0.000 1.165 86 Y CB 0.451 39.063 38.460 0.254 0.000 1.181 86 Y HN 0.519 nan 8.280 nan 0.000 0.494 87 F N 1.282 121.480 119.950 0.413 0.000 2.557 87 F HA 0.659 5.186 4.527 -0.001 0.000 0.336 87 F C -0.236 175.797 175.800 0.390 0.000 1.058 87 F CA -1.699 56.521 58.000 0.367 0.000 0.988 87 F CB 1.486 40.666 39.000 0.300 0.000 1.275 87 F HN 0.497 nan 8.300 nan 0.000 0.488 88 c N 1.029 119.814 118.600 0.309 0.000 2.919 88 c HA 0.457 5.026 4.570 -0.001 0.000 0.337 88 c C -0.845 173.165 174.090 -0.132 0.000 1.039 88 c CA -0.922 55.230 56.329 -0.295 0.000 1.373 88 c CB 0.292 42.070 42.510 -1.220 0.000 1.843 88 c HN 0.817 nan 8.230 nan 0.000 0.493 89 Q N 3.059 122.842 119.800 -0.028 0.000 2.267 89 Q HA 0.453 4.792 4.340 -0.001 0.000 0.255 89 Q C 0.027 175.798 176.000 -0.382 0.000 0.923 89 Q CA 0.308 55.906 55.803 -0.341 0.000 0.925 89 Q CB 1.510 29.706 28.738 -0.904 0.000 1.195 89 Q HN 0.937 nan 8.270 nan 0.000 0.417 90 Q N 1.941 121.530 119.800 -0.352 0.000 2.308 90 Q HA 0.625 4.964 4.340 -0.001 0.000 0.207 90 Q C 0.114 175.864 176.000 -0.418 0.000 1.035 90 Q CA -0.078 55.522 55.803 -0.338 0.000 1.008 90 Q CB 0.673 29.282 28.738 -0.214 0.000 1.168 90 Q HN 0.698 nan 8.270 nan 0.000 0.565 91 G N -0.442 108.114 108.800 -0.407 0.000 5.542 91 G HA2 0.013 3.973 3.960 -0.001 0.000 0.207 91 G HA3 0.013 3.973 3.960 -0.001 0.000 0.207 91 G C -0.167 174.468 174.900 -0.441 0.000 0.764 91 G CA 0.118 44.737 45.100 -0.801 0.000 0.692 91 G HN 0.590 nan 8.290 nan 0.000 0.330 92 N N 0.242 118.846 118.700 -0.160 0.000 2.322 92 N HA 0.069 4.808 4.740 -0.001 0.000 0.186 92 N C 0.497 175.996 175.510 -0.018 0.000 1.037 92 N CA 1.152 54.083 53.050 -0.199 0.000 0.869 92 N CB 0.587 38.972 38.487 -0.170 0.000 1.036 92 N HN -0.006 nan 8.380 nan 0.000 0.439 93 T N 3.479 118.088 114.554 0.092 0.000 2.864 93 T HA 0.381 4.730 4.350 -0.001 0.000 0.310 93 T C -2.786 171.997 174.700 0.138 0.000 1.040 93 T CA -1.326 60.833 62.100 0.099 0.000 0.977 93 T CB 1.851 70.731 68.868 0.019 0.000 0.976 93 T HN 0.198 nan 8.240 nan 0.000 0.459 94 P HA 0.168 nan 4.420 nan 0.000 0.269 94 P C -2.601 174.606 177.300 -0.155 0.000 1.217 94 P CA -1.166 61.676 63.100 -0.429 0.000 0.783 94 P CB -0.228 30.855 31.700 -1.029 0.000 0.898 95 P HA 0.056 nan 4.420 nan 0.000 0.276 95 P C -0.167 177.139 177.300 0.010 0.000 1.230 95 P CA -0.179 62.861 63.100 -0.100 0.000 0.776 95 P CB 0.427 32.272 31.700 0.241 0.000 0.888 96 W N 1.936 123.062 121.300 -0.290 0.000 2.209 96 W HA 0.215 4.874 4.660 -0.001 0.000 0.344 96 W C 0.445 176.914 176.519 -0.084 0.000 1.285 96 W CA -0.440 56.715 57.345 -0.318 0.000 1.267 96 W CB 0.211 29.321 29.460 -0.583 0.000 1.167 96 W HN 0.308 nan 8.180 nan 0.000 0.574 97 T N 0.033 114.659 114.554 0.119 0.000 3.032 97 T HA 0.475 4.824 4.350 -0.001 0.000 0.312 97 T C -0.884 173.874 174.700 0.096 0.000 1.078 97 T CA -1.070 61.149 62.100 0.198 0.000 1.028 97 T CB 0.875 69.851 68.868 0.179 0.000 1.091 97 T HN 0.108 nan 8.240 nan 0.000 0.457 98 F N 1.099 121.171 119.950 0.203 0.000 2.380 98 F HA 0.739 5.265 4.527 -0.001 0.000 0.319 98 F C 1.571 177.477 175.800 0.177 0.000 1.113 98 F CA -0.335 57.791 58.000 0.211 0.000 1.056 98 F CB 0.345 39.532 39.000 0.312 0.000 1.289 98 F HN 0.900 nan 8.300 nan 0.000 0.515 99 G N -0.318 108.706 108.800 0.373 0.000 2.580 99 G HA2 0.393 4.352 3.960 -0.001 0.000 0.225 99 G HA3 0.393 4.352 3.960 -0.001 0.000 0.225 99 G C 0.833 175.846 174.900 0.188 0.000 1.521 99 G CA -0.100 45.116 45.100 0.193 0.000 1.068 99 G HN 0.889 nan 8.290 nan 0.000 0.564 100 G N -1.949 106.869 108.800 0.029 0.000 3.228 100 G HA2 0.542 4.501 3.960 -0.001 0.000 0.245 100 G HA3 0.542 4.501 3.960 -0.001 0.000 0.245 100 G C 0.701 175.398 174.900 -0.339 0.000 1.051 100 G CA 0.822 45.895 45.100 -0.045 0.000 0.809 100 G HN 1.940 nan 8.290 nan 0.000 0.531 101 G N -0.572 107.913 108.800 -0.525 0.000 2.767 101 G HA2 0.078 4.037 3.960 -0.001 0.000 0.686 101 G HA3 0.078 4.037 3.960 -0.001 0.000 0.686 101 G C -0.404 174.345 174.900 -0.252 0.000 1.213 101 G CA -0.241 44.404 45.100 -0.758 0.000 0.803 101 G HN 0.641 nan 8.290 nan 0.000 0.603 102 T N 2.353 116.852 114.554 -0.092 0.000 3.241 102 T HA 0.342 4.691 4.350 -0.001 0.000 0.387 102 T C 0.516 175.249 174.700 0.054 0.000 1.451 102 T CA -0.474 61.630 62.100 0.007 0.000 1.363 102 T CB 0.752 69.652 68.868 0.054 0.000 1.074 102 T HN 0.769 nan 8.240 nan 0.000 0.598 103 K N 3.136 123.548 120.400 0.021 0.000 2.405 103 K HA 0.073 4.392 4.320 -0.001 0.000 0.276 103 K C -0.213 176.430 176.600 0.071 0.000 1.099 103 K CA -0.301 56.020 56.287 0.058 0.000 1.120 103 K CB 0.080 32.601 32.500 0.035 0.000 0.877 103 K HN 0.298 nan 8.250 nan 0.000 0.472 104 L N 4.582 125.877 121.223 0.120 0.000 2.275 104 L HA 0.286 4.626 4.340 -0.001 0.000 0.288 104 L C -0.198 176.716 176.870 0.074 0.000 1.046 104 L CA 0.419 55.313 54.840 0.091 0.000 0.805 104 L CB 1.232 43.373 42.059 0.137 0.000 1.193 104 L HN 0.805 nan 8.230 nan 0.000 0.426 105 E N 3.759 123.984 120.200 0.041 0.000 3.371 105 E HA 0.554 4.903 4.350 -0.001 0.000 0.263 105 E C -1.130 175.485 176.600 0.024 0.000 0.652 105 E CA -0.809 55.612 56.400 0.035 0.000 1.779 105 E CB 1.111 30.827 29.700 0.026 0.000 1.956 105 E HN 0.408 nan 8.360 nan 0.000 0.401 106 I N 1.236 121.816 120.570 0.017 0.000 2.628 106 I HA 0.103 4.272 4.170 -0.001 0.000 0.271 106 I C -0.461 175.660 176.117 0.006 0.000 1.237 106 I CA -0.406 60.900 61.300 0.010 0.000 1.036 106 I CB 0.787 38.795 38.000 0.014 0.000 1.285 106 I HN 0.455 nan 8.210 nan 0.000 0.500 107 K N 3.183 123.584 120.400 0.002 0.000 2.548 107 K HA 0.372 4.691 4.320 -0.001 0.000 0.277 107 K C 0.934 177.535 176.600 0.002 0.000 1.001 107 K CA 1.084 57.371 56.287 0.001 0.000 1.102 107 K CB -0.355 32.143 32.500 -0.004 0.000 0.848 107 K HN 0.776 nan 8.250 nan 0.000 0.487 108 R N 0.322 120.824 120.500 0.004 0.000 2.995 108 R HA 0.670 5.009 4.340 -0.001 0.000 0.287 108 R C 1.167 177.468 176.300 0.003 0.000 1.168 108 R CA 0.645 56.748 56.100 0.005 0.000 1.183 108 R CB -0.163 30.140 30.300 0.006 0.000 1.157 108 R HN 2.256 nan 8.270 nan 0.000 0.577 1002 V N -1.614 118.316 119.914 0.026 0.000 3.558 1002 V HA 0.229 4.348 4.120 -0.001 0.000 0.269 1002 V C 1.533 177.513 176.094 -0.190 0.000 1.841 1002 V CA 1.820 64.098 62.300 -0.036 0.000 1.083 1002 V CB -0.959 30.832 31.823 -0.053 0.000 0.967 1002 V HN 1.462 nan 8.190 nan 0.000 0.324 1003 Q N -0.220 119.485 119.800 -0.158 0.000 2.472 1003 Q HA -0.325 4.014 4.340 -0.001 0.000 0.435 1003 Q C 0.414 176.216 176.000 -0.329 0.000 0.642 1003 Q CA 2.660 58.314 55.803 -0.247 0.000 1.000 1003 Q CB -1.084 27.509 28.738 -0.243 0.000 1.902 1003 Q HN 0.708 nan 8.270 nan 0.000 1.005 1004 L N 2.356 123.256 121.223 -0.538 0.000 2.600 1004 L HA 0.036 4.375 4.340 -0.001 0.000 0.278 1004 L C -0.053 176.655 176.870 -0.270 0.000 1.139 1004 L CA 0.193 54.812 54.840 -0.367 0.000 0.933 1004 L CB 0.254 42.079 42.059 -0.390 0.000 1.266 1004 L HN 0.336 nan 8.230 nan 0.000 0.471 1005 Q N 3.846 123.524 119.800 -0.204 0.000 2.368 1005 Q HA 0.252 4.591 4.340 -0.001 0.000 0.256 1005 Q C -0.587 175.327 176.000 -0.144 0.000 0.980 1005 Q CA -0.225 55.486 55.803 -0.153 0.000 0.887 1005 Q CB 1.181 29.842 28.738 -0.127 0.000 1.221 1005 Q HN 0.497 nan 8.270 nan 0.000 0.458 1006 Q N 0.982 120.706 119.800 -0.127 0.000 2.222 1006 Q HA 0.378 4.717 4.340 -0.001 0.000 0.211 1006 Q C 0.176 176.135 176.000 -0.070 0.000 1.013 1006 Q CA -0.187 55.547 55.803 -0.114 0.000 0.993 1006 Q CB 1.083 29.746 28.738 -0.126 0.000 1.151 1006 Q HN 0.866 nan 8.270 nan 0.000 0.544 1007 S N -0.923 114.757 115.700 -0.033 0.000 2.549 1007 S HA 0.434 4.903 4.470 -0.001 0.000 0.260 1007 S C 0.299 174.887 174.600 -0.020 0.000 1.217 1007 S CA -0.228 57.963 58.200 -0.014 0.000 1.001 1007 S CB 0.309 63.522 63.200 0.022 0.000 1.059 1007 S HN 0.655 nan 8.310 nan 0.000 0.537 1008 G N 0.436 109.230 108.800 -0.011 0.000 2.434 1008 G HA2 0.595 4.554 3.960 -0.001 0.000 0.330 1008 G HA3 0.595 4.554 3.960 -0.001 0.000 0.330 1008 G C -2.827 172.064 174.900 -0.015 0.000 1.155 1008 G CA -1.988 43.103 45.100 -0.015 0.000 0.917 1008 G HN 0.673 nan 8.290 nan 0.000 0.493 1009 P HA 0.107 nan 4.420 nan 0.000 0.264 1009 P C -0.593 176.699 177.300 -0.013 0.000 1.193 1009 P CA 0.320 63.412 63.100 -0.013 0.000 0.763 1009 P CB 1.348 33.042 31.700 -0.010 0.000 0.810 1010 E N 1.931 122.121 120.200 -0.017 0.000 2.222 1010 E HA 0.552 4.901 4.350 -0.001 0.000 0.267 1010 E C -0.650 175.940 176.600 -0.016 0.000 0.963 1010 E CA -0.910 55.476 56.400 -0.023 0.000 0.837 1010 E CB 1.637 31.310 29.700 -0.045 0.000 1.183 1010 E HN 0.299 nan 8.360 nan 0.000 0.403 1011 L N 1.438 122.652 121.223 -0.016 0.000 2.528 1011 L HA 0.327 4.667 4.340 -0.001 0.000 0.267 1011 L C -1.514 175.347 176.870 -0.014 0.000 0.961 1011 L CA -0.602 54.232 54.840 -0.009 0.000 0.866 1011 L CB 1.557 43.614 42.059 -0.004 0.000 1.248 1011 L HN 0.265 nan 8.230 nan 0.000 0.404 1012 V N 2.952 122.857 119.914 -0.015 0.000 3.001 1012 V HA 0.560 4.679 4.120 -0.001 0.000 0.314 1012 V C -0.180 175.907 176.094 -0.011 0.000 1.099 1012 V CA -1.139 61.150 62.300 -0.018 0.000 0.989 1012 V CB 2.107 33.912 31.823 -0.030 0.000 1.040 1012 V HN 0.644 nan 8.190 nan 0.000 0.434 1013 K N 2.239 122.632 120.400 -0.012 0.000 2.276 1013 K HA 0.355 4.674 4.320 -0.001 0.000 0.283 1013 K C -2.526 174.069 176.600 -0.008 0.000 1.044 1013 K CA -1.777 54.506 56.287 -0.008 0.000 0.944 1013 K CB 0.872 33.367 32.500 -0.009 0.000 1.012 1013 K HN 0.385 nan 8.250 nan 0.000 0.472 1014 P HA -0.103 nan 4.420 nan 0.000 0.235 1014 P C -0.061 177.237 177.300 -0.004 0.000 1.080 1014 P CA 1.115 64.215 63.100 0.000 0.000 1.096 1014 P CB 0.072 31.775 31.700 0.005 0.000 1.085 1015 G N 1.650 110.445 108.800 -0.008 0.000 2.370 1015 G HA2 0.107 4.066 3.960 -0.001 0.000 0.174 1015 G HA3 0.107 4.066 3.960 -0.001 0.000 0.174 1015 G C 0.083 174.971 174.900 -0.020 0.000 1.002 1015 G CA -0.066 45.028 45.100 -0.011 0.000 0.730 1015 G HN 0.761 nan 8.290 nan 0.000 0.497 1016 A N 0.089 122.894 122.820 -0.025 0.000 2.330 1016 A HA 0.926 5.245 4.320 -0.001 0.000 0.329 1016 A C 0.431 177.987 177.584 -0.047 0.000 1.135 1016 A CA 0.257 52.274 52.037 -0.034 0.000 0.817 1016 A CB 1.358 20.339 19.000 -0.031 0.000 1.269 1016 A HN 0.799 nan 8.150 nan 0.000 0.469 1017 S N -0.953 114.714 115.700 -0.055 0.000 2.652 1017 S HA 0.678 5.147 4.470 -0.001 0.000 0.270 1017 S C -0.028 174.523 174.600 -0.082 0.000 1.243 1017 S CA -0.060 58.095 58.200 -0.074 0.000 0.999 1017 S CB 1.268 64.424 63.200 -0.073 0.000 0.973 1017 S HN 1.562 nan 8.310 nan 0.000 0.544 1018 V N -0.822 119.027 119.914 -0.108 0.000 3.147 1018 V HA 0.750 4.869 4.120 -0.001 0.000 0.306 1018 V C -1.212 174.807 176.094 -0.124 0.000 1.209 1018 V CA -1.072 61.162 62.300 -0.110 0.000 1.023 1018 V CB 1.945 33.690 31.823 -0.130 0.000 1.059 1018 V HN 0.786 nan 8.190 nan 0.000 0.435 1019 K N 2.255 122.602 120.400 -0.088 0.000 2.621 1019 K HA 0.644 4.964 4.320 -0.001 0.000 0.233 1019 K C -1.148 175.462 176.600 0.017 0.000 0.972 1019 K CA -0.498 55.755 56.287 -0.056 0.000 0.988 1019 K CB 1.052 33.528 32.500 -0.040 0.000 1.187 1019 K HN 0.792 nan 8.250 nan 0.000 0.471 1020 I N 2.457 123.002 120.570 -0.041 0.000 2.581 1020 I HA 0.143 4.312 4.170 -0.001 0.000 0.288 1020 I C 0.088 176.313 176.117 0.180 0.000 1.047 1020 I CA -0.240 61.092 61.300 0.053 0.000 1.374 1020 I CB 1.542 39.573 38.000 0.052 0.000 1.423 1020 I HN 0.563 nan 8.210 nan 0.000 0.549 1021 S N 4.217 120.020 115.700 0.171 0.000 2.561 1021 S HA 0.373 4.842 4.470 -0.001 0.000 0.303 1021 S C -0.806 173.785 174.600 -0.014 0.000 1.110 1021 S CA -0.835 57.357 58.200 -0.013 0.000 1.034 1021 S CB 1.414 64.522 63.200 -0.153 0.000 1.010 1021 S HN 0.676 nan 8.310 nan 0.000 0.482 1022 c N 3.378 121.962 118.600 -0.026 0.000 2.285 1022 c HA 0.705 5.275 4.570 -0.001 0.000 0.335 1022 c C 0.057 174.030 174.090 -0.196 0.000 1.267 1022 c CA -0.363 55.868 56.329 -0.164 0.000 1.762 1022 c CB -0.366 42.000 42.510 -0.239 0.000 2.365 1022 c HN 0.975 nan 8.230 nan 0.000 0.527 1023 K N 4.839 125.117 120.400 -0.203 0.000 2.484 1023 K HA 0.240 4.559 4.320 -0.001 0.000 0.226 1023 K C -0.123 176.339 176.600 -0.230 0.000 1.031 1023 K CA -0.089 56.058 56.287 -0.233 0.000 1.026 1023 K CB 0.037 32.424 32.500 -0.188 0.000 1.412 1023 K HN 0.815 nan 8.250 nan 0.000 0.492 1024 D N 1.476 121.720 120.400 -0.259 0.000 2.424 1024 D HA -0.029 4.610 4.640 -0.001 0.000 0.244 1024 D C 0.207 176.370 176.300 -0.229 0.000 1.134 1024 D CA 0.375 54.260 54.000 -0.191 0.000 0.881 1024 D CB 1.189 41.981 40.800 -0.013 0.000 1.191 1024 D HN 0.615 nan 8.370 nan 0.000 0.445 1025 S N 2.052 117.644 115.700 -0.180 0.000 2.520 1025 S HA 0.214 4.683 4.470 -0.001 0.000 0.219 1025 S C 1.282 175.745 174.600 -0.229 0.000 1.028 1025 S CA 0.119 58.210 58.200 -0.182 0.000 0.921 1025 S CB 0.289 63.394 63.200 -0.159 0.000 0.844 1025 S HN 0.476 nan 8.310 nan 0.000 0.495 1026 G N 0.677 109.354 108.800 -0.204 0.000 2.418 1026 G HA2 0.275 4.234 3.960 -0.001 0.000 0.276 1026 G HA3 0.275 4.234 3.960 -0.001 0.000 0.276 1026 G C 0.178 174.881 174.900 -0.328 0.000 1.442 1026 G CA 0.084 44.994 45.100 -0.317 0.000 1.066 1026 G HN 0.457 nan 8.290 nan 0.000 0.553 1027 Y N -0.815 119.529 120.300 0.074 0.000 2.535 1027 Y HA 0.412 4.961 4.550 -0.001 0.000 0.264 1027 Y C 2.077 178.035 175.900 0.096 0.000 1.087 1027 Y CA 0.126 58.268 58.100 0.069 0.000 1.285 1027 Y CB 0.541 39.032 38.460 0.051 0.000 1.200 1027 Y HN 0.394 nan 8.280 nan 0.000 0.514 1028 A N 0.389 123.350 122.820 0.234 0.000 3.078 1028 A HA 0.232 4.551 4.320 -0.001 0.000 0.279 1028 A C 0.116 177.814 177.584 0.191 0.000 1.594 1028 A CA -0.213 51.930 52.037 0.177 0.000 1.301 1028 A CB -1.014 18.065 19.000 0.131 0.000 1.162 1028 A HN 0.508 nan 8.150 nan 0.000 0.585 1029 F N 1.859 121.833 119.950 0.040 0.000 2.387 1029 F HA 0.071 4.597 4.527 -0.001 0.000 0.278 1029 F C 1.390 177.186 175.800 -0.007 0.000 1.010 1029 F CA 1.042 59.050 58.000 0.014 0.000 1.236 1029 F CB 0.164 39.171 39.000 0.011 0.000 1.137 1029 F HN 0.493 nan 8.300 nan 0.000 0.604 1030 N N 0.519 119.246 118.700 0.045 0.000 2.567 1030 N HA -0.040 4.699 4.740 -0.001 0.000 0.195 1030 N C 0.622 176.062 175.510 -0.116 0.000 1.242 1030 N CA 1.016 54.012 53.050 -0.090 0.000 0.884 1030 N CB -0.331 38.182 38.487 0.044 0.000 1.007 1030 N HN 0.359 nan 8.380 nan 0.000 0.450 1031 S N -2.241 113.402 115.700 -0.096 0.000 2.900 1031 S HA 0.306 4.775 4.470 -0.001 0.000 0.253 1031 S C 0.159 174.707 174.600 -0.087 0.000 1.029 1031 S CA -0.549 57.603 58.200 -0.080 0.000 1.096 1031 S CB 0.730 63.925 63.200 -0.008 0.000 1.067 1031 S HN -0.043 nan 8.310 nan 0.000 0.610 1032 S N 0.895 116.514 115.700 -0.136 0.000 2.546 1032 S HA 0.549 5.018 4.470 -0.001 0.000 0.272 1032 S C -0.867 173.656 174.600 -0.127 0.000 1.140 1032 S CA -0.960 57.203 58.200 -0.061 0.000 0.920 1032 S CB 0.717 63.933 63.200 0.026 0.000 1.083 1032 S HN 0.470 nan 8.310 nan 0.000 0.476 1033 W N 2.118 123.375 121.300 -0.071 0.000 1.525 1033 W HA 0.385 5.044 4.660 -0.001 0.000 0.338 1033 W C 0.533 176.999 176.519 -0.089 0.000 1.606 1033 W CA 0.230 57.537 57.345 -0.063 0.000 1.854 1033 W CB 0.219 29.686 29.460 0.012 0.000 1.510 1033 W HN 0.451 nan 8.180 nan 0.000 0.820 1034 M N 1.715 121.520 119.600 0.342 0.000 2.457 1034 M HA 0.238 4.717 4.480 -0.001 0.000 0.186 1034 M C -1.753 174.692 176.300 0.242 0.000 0.962 1034 M CA -0.329 55.072 55.300 0.168 0.000 0.909 1034 M CB 0.184 32.852 32.600 0.113 0.000 2.798 1034 M HN 0.211 nan 8.290 nan 0.000 0.412 1035 N N 2.381 121.172 118.700 0.153 0.000 2.509 1035 N HA 0.502 5.241 4.740 -0.001 0.000 0.287 1035 N C -1.572 173.954 175.510 0.025 0.000 1.121 1035 N CA 0.074 53.286 53.050 0.270 0.000 0.977 1035 N CB 1.078 39.802 38.487 0.395 0.000 1.167 1035 N HN 0.625 nan 8.380 nan 0.000 0.476 1036 W N 1.030 122.271 121.300 -0.097 0.000 2.424 1036 W HA 0.401 5.060 4.660 -0.001 0.000 0.318 1036 W C -0.455 175.992 176.519 -0.119 0.000 1.016 1036 W CA -0.534 56.731 57.345 -0.134 0.000 1.268 1036 W CB 0.895 30.265 29.460 -0.151 0.000 1.297 1036 W HN 0.018 nan 8.180 nan 0.000 0.428 1037 V N 3.703 123.630 119.914 0.021 0.000 2.617 1037 V HA 0.374 4.493 4.120 -0.001 0.000 0.298 1037 V C 0.042 176.183 176.094 0.078 0.000 1.048 1037 V CA -1.289 61.033 62.300 0.036 0.000 0.964 1037 V CB 1.706 33.408 31.823 -0.202 0.000 1.004 1037 V HN 0.350 nan 8.190 nan 0.000 0.466 1038 K N 4.206 124.616 120.400 0.018 0.000 2.464 1038 K HA 0.416 4.735 4.320 -0.001 0.000 0.252 1038 K C -0.475 176.054 176.600 -0.119 0.000 1.000 1038 K CA -0.470 55.702 56.287 -0.191 0.000 0.951 1038 K CB 1.006 33.338 32.500 -0.280 0.000 1.183 1038 K HN 0.806 nan 8.250 nan 0.000 0.445 1039 Q N 5.020 124.783 119.800 -0.061 0.000 2.257 1039 Q HA 0.296 4.635 4.340 -0.001 0.000 0.255 1039 Q C -1.195 174.799 176.000 -0.009 0.000 0.920 1039 Q CA -0.700 55.119 55.803 0.026 0.000 0.927 1039 Q CB 0.975 29.818 28.738 0.175 0.000 1.229 1039 Q HN 0.671 nan 8.270 nan 0.000 0.433 1040 R N 2.992 123.514 120.500 0.036 0.000 2.548 1040 R HA 0.488 4.827 4.340 -0.001 0.000 0.280 1040 R C -2.975 173.372 176.300 0.078 0.000 1.061 1040 R CA -2.102 54.022 56.100 0.041 0.000 0.915 1040 R CB 1.113 31.428 30.300 0.025 0.000 1.210 1040 R HN 0.507 nan 8.270 nan 0.000 0.442 1041 P HA -0.142 nan 4.420 nan 0.000 0.261 1041 P C 0.721 178.066 177.300 0.076 0.000 1.165 1041 P CA 1.917 65.066 63.100 0.081 0.000 0.759 1041 P CB 0.506 32.246 31.700 0.067 0.000 0.772 1042 G N 2.820 111.667 108.800 0.078 0.000 2.284 1042 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.247 1042 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.247 1042 G C 0.369 175.318 174.900 0.082 0.000 1.012 1042 G CA -0.203 44.938 45.100 0.068 0.000 0.618 1042 G HN 0.586 nan 8.290 nan 0.000 0.521 1043 Q N 1.330 121.191 119.800 0.101 0.000 2.819 1043 Q HA 0.454 4.793 4.340 -0.001 0.000 0.392 1043 Q C 1.742 177.841 176.000 0.165 0.000 1.088 1043 Q CA 0.369 56.244 55.803 0.119 0.000 1.062 1043 Q CB 0.270 29.073 28.738 0.108 0.000 1.369 1043 Q HN 0.876 nan 8.270 nan 0.000 0.434 1044 G N 1.923 110.842 108.800 0.199 0.000 3.760 1044 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.272 1044 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.272 1044 G C 0.293 175.388 174.900 0.325 0.000 0.944 1044 G CA 0.881 46.191 45.100 0.351 0.000 0.841 1044 G HN 0.474 nan 8.290 nan 0.000 1.355 1045 L N -0.677 120.668 121.223 0.203 0.000 2.592 1045 L HA 0.445 4.784 4.340 -0.001 0.000 0.258 1045 L C -1.396 175.588 176.870 0.190 0.000 0.926 1045 L CA -0.661 54.156 54.840 -0.038 0.000 0.885 1045 L CB 2.541 44.159 42.059 -0.734 0.000 1.380 1045 L HN 0.454 nan 8.230 nan 0.000 0.415 1046 E N 1.467 121.801 120.200 0.223 0.000 2.199 1046 E HA 0.218 4.567 4.350 -0.001 0.000 0.265 1046 E C -1.618 175.281 176.600 0.499 0.000 0.882 1046 E CA -0.698 55.938 56.400 0.394 0.000 0.759 1046 E CB 2.486 32.410 29.700 0.374 0.000 1.148 1046 E HN 0.391 nan 8.360 nan 0.000 0.412 1047 W N 5.213 126.757 121.300 0.407 0.000 2.304 1047 W HA 0.241 4.900 4.660 -0.001 0.000 0.313 1047 W C -0.137 176.584 176.519 0.336 0.000 1.323 1047 W CA -0.191 57.362 57.345 0.347 0.000 1.223 1047 W CB 0.359 29.997 29.460 0.297 0.000 1.237 1047 W HN 0.646 nan 8.180 nan 0.000 0.535 1048 I N 4.661 125.035 120.570 -0.328 0.000 2.385 1048 I HA 0.323 4.492 4.170 -0.001 0.000 0.244 1048 I C 1.468 177.013 176.117 -0.953 0.000 1.089 1048 I CA 0.994 62.139 61.300 -0.259 0.000 1.410 1048 I CB -0.561 37.264 38.000 -0.291 0.000 1.117 1048 I HN 0.584 nan 8.210 nan 0.000 0.429 1049 G N 0.650 108.588 108.800 -1.437 0.000 2.325 1049 G HA2 0.534 4.493 3.960 -0.001 0.000 0.295 1049 G HA3 0.534 4.493 3.960 -0.001 0.000 0.295 1049 G C -1.609 172.939 174.900 -0.587 0.000 1.274 1049 G CA -0.747 43.488 45.100 -1.442 0.000 0.857 1049 G HN 0.324 nan 8.290 nan 0.000 0.499 1050 R N -1.340 119.009 120.500 -0.250 0.000 2.709 1050 R HA 0.765 5.104 4.340 -0.001 0.000 0.270 1050 R C -1.323 175.123 176.300 0.244 0.000 1.038 1050 R CA -0.891 55.313 56.100 0.173 0.000 0.872 1050 R CB 1.175 31.728 30.300 0.421 0.000 1.259 1050 R HN 0.922 nan 8.270 nan 0.000 0.473 1051 I N 0.001 120.765 120.570 0.324 0.000 4.499 1051 I HA 0.589 4.758 4.170 -0.001 0.000 0.204 1051 I C -2.343 173.832 176.117 0.096 0.000 0.872 1051 I CA -1.927 59.512 61.300 0.232 0.000 1.678 1051 I CB 2.567 40.636 38.000 0.114 0.000 1.189 1051 I HN 0.562 nan 8.210 nan 0.000 0.376 1052 P HA 0.247 nan 4.420 nan 0.000 0.333 1052 P C 0.918 178.106 177.300 -0.186 0.000 0.996 1052 P CA 0.855 63.783 63.100 -0.285 0.000 1.466 1052 P CB 0.512 31.812 31.700 -0.667 0.000 1.075 1053 G N 1.137 109.791 108.800 -0.243 0.000 2.562 1053 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.223 1053 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.223 1053 G C 0.749 175.579 174.900 -0.118 0.000 1.102 1053 G CA 2.135 47.142 45.100 -0.156 0.000 0.742 1053 G HN 0.437 nan 8.290 nan 0.000 0.587 1054 D N -5.003 115.312 120.400 -0.141 0.000 2.042 1054 D HA 0.262 4.901 4.640 -0.001 0.000 0.351 1054 D C 1.454 177.714 176.300 -0.066 0.000 1.053 1054 D CA 1.000 54.945 54.000 -0.091 0.000 0.903 1054 D CB -0.420 40.322 40.800 -0.097 0.000 1.749 1054 D HN 0.664 nan 8.370 nan 0.000 0.537 1055 G N -0.038 108.710 108.800 -0.087 0.000 2.227 1055 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.168 1055 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.168 1055 G C -0.704 174.195 174.900 -0.002 0.000 1.006 1055 G CA -0.160 44.921 45.100 -0.032 0.000 0.684 1055 G HN 0.328 nan 8.290 nan 0.000 0.489 1056 D N 1.392 121.775 120.400 -0.029 0.000 2.382 1056 D HA 0.552 5.191 4.640 -0.001 0.000 0.245 1056 D C 0.579 176.984 176.300 0.175 0.000 1.120 1056 D CA 1.237 55.278 54.000 0.068 0.000 0.890 1056 D CB 1.270 42.118 40.800 0.079 0.000 1.201 1056 D HN 0.553 nan 8.370 nan 0.000 0.433 1057 S N 1.314 117.176 115.700 0.272 0.000 2.556 1057 S HA 0.651 5.120 4.470 -0.001 0.000 0.271 1057 S C -1.154 173.652 174.600 0.342 0.000 1.135 1057 S CA -1.195 57.212 58.200 0.345 0.000 0.858 1057 S CB 1.585 64.970 63.200 0.309 0.000 1.114 1057 S HN 0.331 nan 8.310 nan 0.000 0.468 1058 N N 0.473 119.324 118.700 0.253 0.000 2.238 1058 N HA 0.573 5.313 4.740 -0.001 0.000 0.302 1058 N C -1.818 173.697 175.510 0.009 0.000 1.072 1058 N CA -0.365 52.822 53.050 0.228 0.000 0.792 1058 N CB 1.390 40.003 38.487 0.209 0.000 1.425 1058 N HN 0.636 nan 8.380 nan 0.000 0.478 1059 Y N -0.264 120.003 120.300 -0.054 0.000 2.630 1059 Y HA 0.378 4.927 4.550 -0.001 0.000 0.337 1059 Y C 0.593 176.402 175.900 -0.152 0.000 1.051 1059 Y CA -0.978 57.011 58.100 -0.185 0.000 1.121 1059 Y CB 1.222 39.627 38.460 -0.093 0.000 1.299 1059 Y HN 0.404 nan 8.280 nan 0.000 0.498 1060 N N -0.130 118.551 118.700 -0.032 0.000 2.492 1060 N HA 0.172 4.911 4.740 -0.001 0.000 0.289 1060 N C 0.899 176.421 175.510 0.020 0.000 1.133 1060 N CA 0.491 53.544 53.050 0.005 0.000 0.961 1060 N CB 1.989 40.452 38.487 -0.041 0.000 1.186 1060 N HN 0.925 nan 8.380 nan 0.000 0.493 1061 G N 2.394 111.186 108.800 -0.013 0.000 2.446 1061 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 1061 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 1061 G C 1.286 176.137 174.900 -0.082 0.000 1.168 1061 G CA 0.709 45.791 45.100 -0.031 0.000 0.771 1061 G HN 0.709 nan 8.290 nan 0.000 0.551 1062 K N -0.253 120.017 120.400 -0.216 0.000 2.211 1062 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 1062 K C 1.313 177.775 176.600 -0.231 0.000 1.050 1062 K CA 0.652 56.753 56.287 -0.310 0.000 0.945 1062 K CB -0.220 31.952 32.500 -0.548 0.000 0.732 1062 K HN 0.451 nan 8.250 nan 0.000 0.451 1063 F N 0.294 120.259 119.950 0.025 0.000 2.639 1063 F HA 0.121 4.647 4.527 -0.001 0.000 0.300 1063 F C 1.599 177.428 175.800 0.048 0.000 1.109 1063 F CA -0.688 57.329 58.000 0.029 0.000 1.335 1063 F CB 0.452 39.455 39.000 0.005 0.000 1.014 1063 F HN 0.081 nan 8.300 nan 0.000 0.537 1064 E N 1.447 121.733 120.200 0.143 0.000 2.058 1064 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 1064 E C 1.664 178.265 176.600 0.001 0.000 0.997 1064 E CA 1.266 57.693 56.400 0.045 0.000 0.801 1064 E CB -0.168 29.529 29.700 -0.006 0.000 0.746 1064 E HN 0.248 nan 8.360 nan 0.000 0.450 1065 G N -0.780 108.042 108.800 0.036 0.000 4.190 1065 G HA2 0.385 4.344 3.960 -0.001 0.000 0.328 1065 G HA3 0.385 4.344 3.960 -0.001 0.000 0.328 1065 G C 0.136 175.064 174.900 0.048 0.000 1.364 1065 G CA -0.067 45.041 45.100 0.013 0.000 1.259 1065 G HN 0.088 nan 8.290 nan 0.000 0.525 1066 K N 0.349 120.783 120.400 0.057 0.000 3.183 1066 K HA 0.382 4.701 4.320 -0.001 0.000 0.233 1066 K C 0.827 177.414 176.600 -0.022 0.000 2.202 1066 K CA 0.683 56.995 56.287 0.040 0.000 1.490 1066 K CB -0.214 32.360 32.500 0.123 0.000 2.493 1066 K HN 0.404 nan 8.250 nan 0.000 0.551 1067 A N 1.618 124.433 122.820 -0.008 0.000 2.302 1067 A HA 0.706 5.025 4.320 -0.001 0.000 0.285 1067 A C -0.580 177.037 177.584 0.054 0.000 1.105 1067 A CA -0.274 51.717 52.037 -0.076 0.000 0.816 1067 A CB 0.100 18.991 19.000 -0.183 0.000 1.067 1067 A HN 0.318 nan 8.150 nan 0.000 0.489 1068 I N 2.402 122.961 120.570 -0.018 0.000 2.560 1068 I HA 0.164 4.333 4.170 -0.001 0.000 0.278 1068 I C -0.964 175.149 176.117 -0.005 0.000 1.089 1068 I CA -0.082 61.248 61.300 0.050 0.000 1.086 1068 I CB 1.140 39.119 38.000 -0.036 0.000 1.202 1068 I HN 0.459 nan 8.210 nan 0.000 0.471 1069 L N 4.832 126.100 121.223 0.075 0.000 2.410 1069 L HA 0.356 4.696 4.340 -0.001 0.000 0.273 1069 L C 0.531 177.426 176.870 0.041 0.000 1.144 1069 L CA 0.404 55.203 54.840 -0.068 0.000 0.863 1069 L CB 0.886 42.846 42.059 -0.165 0.000 1.140 1069 L HN 0.571 nan 8.230 nan 0.000 0.463 1070 T N 2.416 116.997 114.554 0.045 0.000 2.912 1070 T HA 0.817 5.166 4.350 -0.001 0.000 0.299 1070 T C -0.968 173.876 174.700 0.239 0.000 1.052 1070 T CA -0.368 61.795 62.100 0.105 0.000 0.996 1070 T CB 1.797 70.691 68.868 0.042 0.000 1.070 1070 T HN 0.723 nan 8.240 nan 0.000 0.465 1071 A N 2.763 125.725 122.820 0.237 0.000 2.515 1071 A HA 0.751 5.070 4.320 -0.001 0.000 0.296 1071 A C -1.443 176.324 177.584 0.305 0.000 1.094 1071 A CA -0.751 51.489 52.037 0.339 0.000 0.718 1071 A CB 2.024 21.191 19.000 0.279 0.000 1.307 1071 A HN 0.841 nan 8.150 nan 0.000 0.408 1072 D N 0.425 121.045 120.400 0.366 0.000 2.454 1072 D HA 0.340 4.979 4.640 -0.001 0.000 0.247 1072 D C 0.611 177.061 176.300 0.250 0.000 1.129 1072 D CA -0.382 53.771 54.000 0.255 0.000 0.877 1072 D CB 0.909 41.846 40.800 0.228 0.000 1.082 1072 D HN 0.417 nan 8.370 nan 0.000 0.537 1073 K N 1.160 121.707 120.400 0.244 0.000 2.211 1073 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 1073 K C 1.759 178.441 176.600 0.137 0.000 1.047 1073 K CA 1.371 57.810 56.287 0.254 0.000 0.935 1073 K CB -0.021 32.578 32.500 0.165 0.000 0.728 1073 K HN 0.489 nan 8.250 nan 0.000 0.452 1074 S N 0.562 116.310 115.700 0.081 0.000 2.406 1074 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 1074 S C 1.643 176.241 174.600 -0.003 0.000 1.020 1074 S CA 1.056 59.280 58.200 0.039 0.000 0.965 1074 S CB -0.022 63.198 63.200 0.034 0.000 0.798 1074 S HN 0.224 nan 8.310 nan 0.000 0.488 1075 S N 0.173 115.852 115.700 -0.035 0.000 2.711 1075 S HA 0.445 4.915 4.470 -0.001 0.000 0.247 1075 S C 0.044 174.478 174.600 -0.278 0.000 1.079 1075 S CA -0.188 57.952 58.200 -0.100 0.000 1.050 1075 S CB -0.356 62.819 63.200 -0.042 0.000 0.885 1075 S HN 0.349 nan 8.310 nan 0.000 0.498 1076 S N 1.458 116.872 115.700 -0.476 0.000 3.254 1076 S HA -0.111 4.358 4.470 -0.001 0.000 0.327 1076 S C -0.072 173.758 174.600 -1.284 0.000 0.892 1076 S CA 1.007 58.386 58.200 -1.367 0.000 1.357 1076 S CB -1.675 61.002 63.200 -0.873 0.000 1.022 1076 S HN 0.840 nan 8.310 nan 0.000 0.524 1077 T N 1.003 115.024 114.554 -0.888 0.000 2.982 1077 T HA 0.711 5.060 4.350 -0.001 0.000 0.321 1077 T C -0.291 174.456 174.700 0.080 0.000 1.229 1077 T CA -0.088 61.806 62.100 -0.343 0.000 1.044 1077 T CB 1.972 70.648 68.868 -0.321 0.000 1.184 1077 T HN 0.733 nan 8.240 nan 0.000 0.477 1078 A N 1.903 124.747 122.820 0.040 0.000 2.354 1078 A HA 0.962 5.281 4.320 -0.001 0.000 0.321 1078 A C -1.889 175.682 177.584 -0.023 0.000 1.125 1078 A CA -0.740 51.448 52.037 0.252 0.000 0.799 1078 A CB 1.075 20.398 19.000 0.538 0.000 1.293 1078 A HN 0.778 nan 8.150 nan 0.000 0.452 1079 Y N -0.581 119.822 120.300 0.171 0.000 2.504 1079 Y HA 0.591 5.140 4.550 -0.001 0.000 0.344 1079 Y C -0.125 175.488 175.900 -0.479 0.000 1.023 1079 Y CA -0.447 57.608 58.100 -0.075 0.000 1.020 1079 Y CB 2.363 40.790 38.460 -0.055 0.000 1.282 1079 Y HN 0.844 nan 8.280 nan 0.000 0.454 1080 M N 2.361 121.560 119.600 -0.668 0.000 2.644 1080 M HA 0.590 5.069 4.480 -0.001 0.000 0.316 1080 M C -1.434 174.618 176.300 -0.413 0.000 1.200 1080 M CA -0.275 54.531 55.300 -0.823 0.000 0.944 1080 M CB 2.171 33.985 32.600 -1.310 0.000 1.691 1080 M HN 0.774 nan 8.290 nan 0.000 0.471 1081 Q N 3.029 122.634 119.800 -0.325 0.000 2.345 1081 Q HA 0.766 5.105 4.340 -0.001 0.000 0.275 1081 Q C -2.143 173.734 176.000 -0.204 0.000 1.063 1081 Q CA -0.728 54.943 55.803 -0.221 0.000 0.819 1081 Q CB 2.200 30.847 28.738 -0.153 0.000 1.356 1081 Q HN 0.881 nan 8.270 nan 0.000 0.418 1082 L N 0.615 121.826 121.223 -0.021 0.000 2.838 1082 L HA 0.639 4.978 4.340 -0.001 0.000 0.266 1082 L C -0.931 175.946 176.870 0.010 0.000 1.040 1082 L CA -0.745 54.090 54.840 -0.009 0.000 0.906 1082 L CB 2.612 44.658 42.059 -0.022 0.000 1.501 1082 L HN 0.907 nan 8.230 nan 0.000 0.407 1083 T N -3.860 110.710 114.554 0.027 0.000 2.792 1083 T HA 0.219 4.568 4.350 -0.001 0.000 0.303 1083 T C 0.582 175.307 174.700 0.043 0.000 1.310 1083 T CA 0.084 62.205 62.100 0.033 0.000 1.007 1083 T CB 1.498 70.391 68.868 0.041 0.000 1.335 1083 T HN 0.679 nan 8.240 nan 0.000 0.504 1084 S N -0.010 115.714 115.700 0.040 0.000 2.537 1084 S HA -0.061 4.408 4.470 -0.001 0.000 0.240 1084 S C 1.692 176.327 174.600 0.057 0.000 0.981 1084 S CA 0.994 59.220 58.200 0.043 0.000 0.948 1084 S CB -0.898 62.323 63.200 0.036 0.000 0.759 1084 S HN 0.605 nan 8.310 nan 0.000 0.531 1085 V N 2.187 122.141 119.914 0.067 0.000 2.446 1085 V HA -0.074 4.045 4.120 -0.001 0.000 0.244 1085 V C 2.291 178.452 176.094 0.112 0.000 1.039 1085 V CA 1.628 63.979 62.300 0.085 0.000 1.045 1085 V CB -0.604 31.274 31.823 0.091 0.000 0.681 1085 V HN 0.455 nan 8.190 nan 0.000 0.459 1086 D N 0.512 120.986 120.400 0.124 0.000 2.263 1086 D HA -0.064 4.575 4.640 -0.001 0.000 0.208 1086 D C 1.129 177.557 176.300 0.214 0.000 0.971 1086 D CA 0.600 54.712 54.000 0.185 0.000 0.867 1086 D CB -0.152 40.729 40.800 0.134 0.000 0.929 1086 D HN 0.363 nan 8.370 nan 0.000 0.492 1087 S N 0.941 116.722 115.700 0.134 0.000 2.973 1087 S HA 0.262 4.731 4.470 -0.001 0.000 0.357 1087 S C 0.366 175.040 174.600 0.123 0.000 1.159 1087 S CA -0.073 58.199 58.200 0.120 0.000 1.423 1087 S CB 0.005 63.251 63.200 0.076 0.000 1.115 1087 S HN 0.359 nan 8.310 nan 0.000 0.563 1088 A N 3.402 126.329 122.820 0.179 0.000 2.483 1088 A HA 0.733 5.052 4.320 -0.001 0.000 0.306 1088 A C -0.874 176.761 177.584 0.086 0.000 1.137 1088 A CA -0.732 51.339 52.037 0.057 0.000 0.626 1088 A CB 0.616 19.554 19.000 -0.104 0.000 1.352 1088 A HN 0.411 nan 8.150 nan 0.000 0.508 1089 V N -0.333 119.534 119.914 -0.079 0.000 2.837 1089 V HA 0.615 4.734 4.120 -0.001 0.000 0.310 1089 V C -1.356 174.603 176.094 -0.224 0.000 1.059 1089 V CA -0.137 62.129 62.300 -0.057 0.000 1.004 1089 V CB 1.342 33.078 31.823 -0.145 0.000 1.045 1089 V HN 0.686 nan 8.190 nan 0.000 0.465 1090 Y N 1.938 122.139 120.300 -0.166 0.000 2.333 1090 Y HA 0.561 5.110 4.550 -0.001 0.000 0.324 1090 Y C -0.440 175.379 175.900 -0.135 0.000 1.033 1090 Y CA -0.858 57.221 58.100 -0.035 0.000 1.224 1090 Y CB 1.129 39.629 38.460 0.067 0.000 1.120 1090 Y HN 0.426 nan 8.280 nan 0.000 0.457 1091 F N 1.707 121.687 119.950 0.050 0.000 2.370 1091 F HA 0.502 5.028 4.527 -0.001 0.000 0.324 1091 F C 0.593 176.169 175.800 -0.373 0.000 1.116 1091 F CA -0.946 57.001 58.000 -0.089 0.000 1.123 1091 F CB 0.989 40.015 39.000 0.043 0.000 1.238 1091 F HN 0.539 nan 8.300 nan 0.000 0.536 1092 c N 1.322 119.652 118.600 -0.451 0.000 2.816 1092 c HA 0.862 5.431 4.570 -0.001 0.000 0.255 1092 c C -0.034 173.629 174.090 -0.712 0.000 1.141 1092 c CA -1.199 54.523 56.329 -1.013 0.000 1.554 1092 c CB -1.203 40.213 42.510 -1.822 0.000 1.778 1092 c HN 0.901 nan 8.230 nan 0.000 0.429 1093 A N 3.725 126.070 122.820 -0.792 0.000 2.366 1093 A HA 0.648 4.967 4.320 -0.001 0.000 0.272 1093 A C 0.542 177.877 177.584 -0.415 0.000 1.135 1093 A CA -0.321 51.218 52.037 -0.830 0.000 0.804 1093 A CB 0.357 18.245 19.000 -1.854 0.000 1.064 1093 A HN 1.000 nan 8.150 nan 0.000 0.499 1094 R N 1.950 122.329 120.500 -0.202 0.000 2.297 1094 R HA 0.473 4.812 4.340 -0.001 0.000 0.308 1094 R C -0.816 175.479 176.300 -0.008 0.000 1.029 1094 R CA 0.104 56.172 56.100 -0.052 0.000 0.929 1094 R CB 0.865 31.175 30.300 0.017 0.000 1.046 1094 R HN 0.596 nan 8.270 nan 0.000 0.461 1095 S N 2.020 117.753 115.700 0.056 0.000 2.474 1095 S HA 0.475 4.944 4.470 -0.001 0.000 0.320 1095 S C -0.105 174.561 174.600 0.110 0.000 1.067 1095 S CA -0.707 57.510 58.200 0.029 0.000 1.127 1095 S CB 1.496 64.701 63.200 0.008 0.000 0.971 1095 S HN 0.814 nan 8.310 nan 0.000 0.472 1096 G N 3.304 112.132 108.800 0.047 0.000 2.557 1096 G HA2 0.560 4.519 3.960 -0.001 0.000 0.310 1096 G HA3 0.560 4.519 3.960 -0.001 0.000 0.310 1096 G C -0.408 174.502 174.900 0.016 0.000 1.328 1096 G CA -0.961 44.181 45.100 0.070 0.000 0.945 1096 G HN 0.825 nan 8.290 nan 0.000 0.494 1097 L N 3.023 124.266 121.223 0.033 0.000 3.162 1097 L HA -0.131 4.208 4.340 -0.001 0.000 0.673 1097 L C -0.137 176.681 176.870 -0.085 0.000 1.045 1097 L CA 0.433 55.265 54.840 -0.014 0.000 1.297 1097 L CB -1.712 40.333 42.059 -0.022 0.000 1.732 1097 L HN 0.934 nan 8.230 nan 0.000 0.855 1098 L N 1.931 123.114 121.223 -0.068 0.000 1.781 1098 L HA -0.083 4.256 4.340 -0.001 0.000 0.625 1098 L C 1.010 177.827 176.870 -0.089 0.000 1.109 1098 L CA -0.299 54.470 54.840 -0.119 0.000 1.314 1098 L CB 0.071 41.992 42.059 -0.230 0.000 2.192 1098 L HN 0.781 nan 8.230 nan 0.000 1.051 1099 R N 1.469 121.946 120.500 -0.038 0.000 4.647 1099 R HA 0.150 4.489 4.340 -0.001 0.000 0.160 1099 R C -0.282 175.964 176.300 -0.090 0.000 2.111 1099 R CA 0.459 56.527 56.100 -0.054 0.000 1.600 1099 R CB -0.566 29.739 30.300 0.008 0.000 1.317 1099 R HN 0.327 nan 8.270 nan 0.000 0.797 1100 M N 1.155 120.706 119.600 -0.082 0.000 2.151 1100 M HA 0.175 4.654 4.480 -0.001 0.000 0.290 1100 M C -0.465 175.820 176.300 -0.024 0.000 0.965 1100 M CA -0.469 54.801 55.300 -0.050 0.000 0.930 1100 M CB 2.264 34.822 32.600 -0.071 0.000 1.560 1100 M HN 0.178 nan 8.290 nan 0.000 0.438 1101 D N 0.922 121.223 120.400 -0.165 0.000 2.262 1101 D HA -0.010 4.629 4.640 -0.001 0.000 0.212 1101 D C -0.300 176.194 176.300 0.324 0.000 0.964 1101 D CA 0.764 54.720 54.000 -0.073 0.000 0.875 1101 D CB 0.167 40.874 40.800 -0.154 0.000 0.996 1101 D HN 0.521 nan 8.370 nan 0.000 0.497 1102 Y N -0.267 120.159 120.300 0.210 0.000 2.341 1102 Y HA 0.383 4.932 4.550 -0.001 0.000 0.338 1102 Y C -1.126 174.927 175.900 0.255 0.000 0.965 1102 Y CA -1.461 56.783 58.100 0.240 0.000 1.108 1102 Y CB 1.118 39.642 38.460 0.107 0.000 1.180 1102 Y HN -0.217 nan 8.280 nan 0.000 0.458 1103 W N 3.114 124.564 121.300 0.250 0.000 2.627 1103 W HA 0.575 5.234 4.660 -0.001 0.000 0.339 1103 W C 0.458 176.982 176.519 0.008 0.000 1.058 1103 W CA -0.661 56.719 57.345 0.058 0.000 1.223 1103 W CB 1.104 30.559 29.460 -0.008 0.000 1.389 1103 W HN 0.638 nan 8.180 nan 0.000 0.541 1104 G N 0.828 109.724 108.800 0.160 0.000 2.447 1104 G HA2 0.146 4.106 3.960 -0.001 0.000 0.269 1104 G HA3 0.146 4.106 3.960 -0.001 0.000 0.269 1104 G C 0.482 175.498 174.900 0.193 0.000 1.455 1104 G CA 0.182 45.301 45.100 0.032 0.000 1.061 1104 G HN 0.623 nan 8.290 nan 0.000 0.545 1105 Q N -2.109 117.719 119.800 0.048 0.000 2.394 1105 Q HA 0.456 4.795 4.340 -0.001 0.000 0.218 1105 Q C 0.916 176.831 176.000 -0.142 0.000 0.907 1105 Q CA 0.393 56.229 55.803 0.055 0.000 0.919 1105 Q CB 0.623 29.356 28.738 -0.009 0.000 1.051 1105 Q HN 1.345 nan 8.270 nan 0.000 0.538 1106 G N -0.052 108.535 108.800 -0.354 0.000 2.392 1106 G HA2 0.054 4.013 3.960 -0.001 0.000 0.677 1106 G HA3 0.054 4.013 3.960 -0.001 0.000 0.677 1106 G C -0.830 173.900 174.900 -0.284 0.000 1.334 1106 G CA -0.399 44.302 45.100 -0.665 0.000 0.961 1106 G HN 0.023 nan 8.290 nan 0.000 0.616 1107 T N 0.448 114.884 114.554 -0.196 0.000 3.318 1107 T HA 0.420 4.769 4.350 -0.001 0.000 0.304 1107 T C 0.307 175.013 174.700 0.011 0.000 1.051 1107 T CA 0.356 62.423 62.100 -0.055 0.000 1.546 1107 T CB 0.901 69.768 68.868 -0.002 0.000 0.875 1107 T HN 1.556 nan 8.240 nan 0.000 0.578 1108 S N 2.309 118.003 115.700 -0.010 0.000 3.205 1108 S HA 0.013 4.482 4.470 -0.001 0.000 0.381 1108 S C 0.663 175.290 174.600 0.044 0.000 1.122 1108 S CA -0.131 58.086 58.200 0.027 0.000 1.485 1108 S CB -0.505 62.701 63.200 0.010 0.000 1.058 1108 S HN 0.478 nan 8.310 nan 0.000 0.570 1109 V N 6.636 126.608 119.914 0.097 0.000 2.154 1109 V HA 0.195 4.314 4.120 -0.001 0.000 0.265 1109 V C 0.980 177.115 176.094 0.068 0.000 1.293 1109 V CA -0.473 61.857 62.300 0.049 0.000 1.205 1109 V CB 0.175 31.982 31.823 -0.026 0.000 1.306 1109 V HN 0.864 nan 8.190 nan 0.000 0.479 1110 T N 3.054 117.635 114.554 0.044 0.000 2.910 1110 T HA 0.481 4.830 4.350 -0.001 0.000 0.293 1110 T C -0.381 174.335 174.700 0.027 0.000 1.015 1110 T CA -0.120 62.006 62.100 0.042 0.000 1.094 1110 T CB 1.095 69.983 68.868 0.032 0.000 0.968 1110 T HN 0.253 nan 8.240 nan 0.000 0.521 1111 V N 5.774 125.706 119.914 0.030 0.000 2.407 1111 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 1111 V C 0.738 176.843 176.094 0.019 0.000 1.018 1111 V CA -0.836 61.476 62.300 0.020 0.000 0.842 1111 V CB 1.286 33.123 31.823 0.023 0.000 0.996 1111 V HN 1.184 nan 8.190 nan 0.000 0.426 1112 S N 4.231 119.938 115.700 0.012 0.000 2.647 1112 S HA 0.583 5.052 4.470 -0.001 0.000 0.251 1112 S C 0.608 175.215 174.600 0.012 0.000 1.320 1112 S CA 0.333 58.539 58.200 0.011 0.000 0.968 1112 S CB 0.388 63.592 63.200 0.007 0.000 1.005 1112 S HN 1.207 nan 8.310 nan 0.000 0.576 1113 S N 0.000 115.706 115.700 0.010 0.000 2.498 1113 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 1113 S CA 0.000 58.206 58.200 0.010 0.000 1.107 1113 S CB 0.000 63.206 63.200 0.010 0.000 0.593 1113 S HN 0.000 nan 8.310 nan 0.000 0.517