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_F 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 XXVQLQQSGP 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 0.000 176.611 176.600 0.019 0.000 0.988 0 K CA 0.000 56.295 56.287 0.013 0.000 0.838 0 K CB 0.000 32.508 32.500 0.014 0.000 1.064 1 D N 1.533 121.948 120.400 0.026 0.000 2.351 1 D HA 0.240 4.878 4.640 -0.004 0.000 0.251 1 D C -0.370 175.955 176.300 0.041 0.000 1.137 1 D CA -0.030 53.993 54.000 0.040 0.000 0.879 1 D CB 0.425 41.255 40.800 0.049 0.000 1.181 1 D HN 0.243 nan 8.370 nan 0.000 0.448 2 I N 2.412 123.008 120.570 0.043 0.000 2.578 2 I HA 0.052 4.220 4.170 -0.004 0.000 0.286 2 I C 1.096 177.239 176.117 0.043 0.000 1.126 2 I CA 0.111 61.432 61.300 0.035 0.000 1.380 2 I CB -0.107 37.908 38.000 0.025 0.000 1.408 2 I HN 0.346 nan 8.210 nan 0.000 0.532 3 Q N 8.300 128.126 119.800 0.042 0.000 2.361 3 Q HA 0.369 4.707 4.340 -0.004 0.000 0.250 3 Q C -0.252 175.777 176.000 0.048 0.000 1.023 3 Q CA -0.606 55.227 55.803 0.051 0.000 0.915 3 Q CB 0.731 29.498 28.738 0.047 0.000 1.238 3 Q HN 0.501 nan 8.270 nan 0.000 0.451 4 M N 2.180 121.813 119.600 0.055 0.000 2.200 4 M HA 0.317 4.795 4.480 -0.004 0.000 0.355 4 M C -0.359 175.975 176.300 0.057 0.000 1.283 4 M CA 0.040 55.366 55.300 0.042 0.000 1.124 4 M CB 0.916 33.535 32.600 0.032 0.000 1.625 4 M HN 0.594 nan 8.290 nan 0.000 0.463 5 T N 4.038 118.621 114.554 0.048 0.000 2.812 5 T HA 0.396 4.744 4.350 -0.004 0.000 0.282 5 T C -0.043 174.689 174.700 0.055 0.000 0.990 5 T CA -0.575 61.556 62.100 0.051 0.000 0.960 5 T CB 1.181 70.076 68.868 0.046 0.000 0.948 5 T HN 0.488 nan 8.240 nan 0.000 0.438 6 Q N 2.264 122.095 119.800 0.052 0.000 2.721 6 Q HA 0.182 4.520 4.340 -0.004 0.000 0.257 6 Q C 1.395 177.421 176.000 0.043 0.000 1.070 6 Q CA -0.392 55.447 55.803 0.060 0.000 0.910 6 Q CB 0.632 29.402 28.738 0.053 0.000 1.163 6 Q HN 0.963 nan 8.270 nan 0.000 0.501 7 T N -2.436 112.144 114.554 0.043 0.000 2.624 7 T HA -0.230 4.118 4.350 -0.004 0.000 0.266 7 T C 1.321 176.035 174.700 0.022 0.000 1.050 7 T CA 1.895 64.013 62.100 0.030 0.000 1.163 7 T CB -0.831 68.054 68.868 0.028 0.000 0.861 7 T HN 0.559 nan 8.240 nan 0.000 0.443 8 T N 1.184 115.752 114.554 0.023 0.000 2.776 8 T HA 0.484 4.832 4.350 -0.004 0.000 0.292 8 T C 1.221 175.927 174.700 0.010 0.000 0.921 8 T CA -0.130 61.978 62.100 0.013 0.000 1.038 8 T CB 0.932 69.804 68.868 0.007 0.000 0.910 8 T HN 0.415 nan 8.240 nan 0.000 0.536 9 S N 2.277 117.980 115.700 0.004 0.000 2.489 9 S HA 0.191 4.659 4.470 -0.004 0.000 0.228 9 S C 0.826 175.422 174.600 -0.007 0.000 0.995 9 S CA -0.068 58.129 58.200 -0.005 0.000 0.934 9 S CB -0.161 63.039 63.200 -0.000 0.000 0.771 9 S HN 0.867 nan 8.310 nan 0.000 0.522 10 S N 0.003 115.703 115.700 0.000 0.000 2.578 10 S HA 0.646 5.114 4.470 -0.004 0.000 0.272 10 S C -2.335 172.265 174.600 0.000 0.000 1.145 10 S CA -0.870 57.332 58.200 0.004 0.000 0.835 10 S CB 0.943 64.147 63.200 0.008 0.000 1.104 10 S HN 0.810 nan 8.310 nan 0.000 0.458 11 L N 0.188 121.412 121.223 0.002 0.000 2.724 11 L HA 0.889 5.226 4.340 -0.004 0.000 0.258 11 L C -0.657 176.210 176.870 -0.004 0.000 0.967 11 L CA -0.709 54.127 54.840 -0.007 0.000 0.891 11 L CB 1.001 43.046 42.059 -0.023 0.000 1.456 11 L HN 0.710 nan 8.230 nan 0.000 0.416 12 S N -0.213 115.482 115.700 -0.009 0.000 2.568 12 S HA 1.063 5.531 4.470 -0.004 0.000 0.293 12 S C -0.512 174.077 174.600 -0.018 0.000 1.089 12 S CA -0.173 58.024 58.200 -0.006 0.000 0.945 12 S CB 2.057 65.257 63.200 -0.001 0.000 1.077 12 S HN 2.235 nan 8.310 nan 0.000 0.485 13 A N 1.401 124.210 122.820 -0.019 0.000 2.547 13 A HA 0.683 5.000 4.320 -0.004 0.000 0.298 13 A C -0.082 177.488 177.584 -0.024 0.000 1.062 13 A CA -0.754 51.266 52.037 -0.028 0.000 0.748 13 A CB 0.762 19.734 19.000 -0.046 0.000 1.288 13 A HN 0.855 nan 8.150 nan 0.000 0.396 14 S N 0.880 116.567 115.700 -0.022 0.000 2.589 14 S HA 0.310 4.778 4.470 -0.004 0.000 0.256 14 S C 0.685 175.272 174.600 -0.022 0.000 1.383 14 S CA -0.123 58.067 58.200 -0.018 0.000 0.983 14 S CB -0.002 63.188 63.200 -0.017 0.000 0.908 14 S HN 0.560 nan 8.310 nan 0.000 0.572 15 L N 0.826 122.039 121.223 -0.016 0.000 2.436 15 L HA 0.438 4.776 4.340 -0.004 0.000 0.265 15 L C 1.576 178.432 176.870 -0.024 0.000 1.168 15 L CA 0.213 55.042 54.840 -0.017 0.000 0.815 15 L CB -0.219 41.836 42.059 -0.008 0.000 1.109 15 L HN 1.006 nan 8.230 nan 0.000 0.462 16 G N 0.662 109.444 108.800 -0.030 0.000 2.157 16 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.248 16 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.248 16 G C -0.038 174.833 174.900 -0.047 0.000 0.979 16 G CA -0.261 44.818 45.100 -0.035 0.000 0.650 16 G HN 0.648 nan 8.290 nan 0.000 0.529 17 D N -0.432 119.934 120.400 -0.057 0.000 2.294 17 D HA 0.435 5.073 4.640 -0.004 0.000 0.250 17 D C 0.556 176.798 176.300 -0.097 0.000 1.058 17 D CA -0.454 53.505 54.000 -0.069 0.000 0.950 17 D CB 0.879 41.639 40.800 -0.066 0.000 1.158 17 D HN 0.236 nan 8.370 nan 0.000 0.453 18 R N 1.806 122.243 120.500 -0.105 0.000 2.369 18 R HA 0.295 4.633 4.340 -0.004 0.000 0.310 18 R C -1.095 175.110 176.300 -0.158 0.000 1.141 18 R CA -0.451 55.567 56.100 -0.137 0.000 1.116 18 R CB -0.089 30.140 30.300 -0.117 0.000 1.135 18 R HN 0.142 nan 8.270 nan 0.000 0.529 19 V N 3.162 122.956 119.914 -0.200 0.000 2.775 19 V HA 0.219 4.337 4.120 -0.004 0.000 0.299 19 V C 0.412 176.343 176.094 -0.273 0.000 1.062 19 V CA 0.088 62.257 62.300 -0.219 0.000 1.063 19 V CB 1.648 33.323 31.823 -0.248 0.000 0.994 19 V HN 0.673 nan 8.190 nan 0.000 0.483 20 T N 3.535 117.947 114.554 -0.237 0.000 2.881 20 T HA 0.488 4.836 4.350 -0.004 0.000 0.291 20 T C -0.651 173.908 174.700 -0.234 0.000 0.990 20 T CA -0.320 61.629 62.100 -0.252 0.000 0.976 20 T CB 1.477 70.240 68.868 -0.175 0.000 0.970 20 T HN 0.370 nan 8.240 nan 0.000 0.438 21 V N 3.879 123.600 119.914 -0.322 0.000 2.398 21 V HA 0.660 4.777 4.120 -0.004 0.000 0.286 21 V C 0.240 176.285 176.094 -0.082 0.000 1.026 21 V CA -0.853 61.317 62.300 -0.217 0.000 0.868 21 V CB 1.536 33.171 31.823 -0.313 0.000 0.982 21 V HN 1.002 nan 8.190 nan 0.000 0.443 22 S N 3.866 119.623 115.700 0.096 0.000 2.454 22 S HA 0.636 5.104 4.470 -0.004 0.000 0.306 22 S C -0.490 174.304 174.600 0.323 0.000 1.100 22 S CA -0.624 57.709 58.200 0.221 0.000 1.087 22 S CB 1.457 64.716 63.200 0.098 0.000 1.019 22 S HN 0.768 nan 8.310 nan 0.000 0.480 23 c N 2.592 121.442 118.600 0.416 0.000 2.423 23 c HA 0.844 5.412 4.570 -0.004 0.000 0.378 23 c C -0.371 173.820 174.090 0.168 0.000 1.244 23 c CA -0.565 55.886 56.329 0.204 0.000 1.978 23 c CB 1.260 43.742 42.510 -0.046 0.000 2.252 23 c HN 1.062 nan 8.230 nan 0.000 0.526 24 R N 1.736 122.303 120.500 0.111 0.000 3.146 24 R HA 0.412 4.750 4.340 -0.004 0.000 0.283 24 R C -0.472 175.879 176.300 0.084 0.000 1.375 24 R CA 0.002 56.168 56.100 0.110 0.000 1.029 24 R CB 0.726 31.072 30.300 0.076 0.000 1.375 24 R HN 0.990 nan 8.270 nan 0.000 0.380 25 A N 1.256 124.143 122.820 0.111 0.000 2.325 25 A HA 0.190 4.508 4.320 -0.004 0.000 0.260 25 A C 0.978 178.597 177.584 0.058 0.000 1.133 25 A CA 0.462 52.541 52.037 0.070 0.000 0.801 25 A CB 0.327 19.379 19.000 0.086 0.000 1.092 25 A HN 0.772 nan 8.150 nan 0.000 0.504 26 S N -1.432 114.294 115.700 0.043 0.000 2.602 26 S HA 0.395 4.863 4.470 -0.004 0.000 0.240 26 S C -0.160 174.460 174.600 0.032 0.000 0.992 26 S CA 0.339 58.560 58.200 0.035 0.000 0.971 26 S CB -0.567 62.652 63.200 0.031 0.000 0.855 26 S HN 1.172 nan 8.310 nan 0.000 0.481 27 Q N -0.397 119.426 119.800 0.038 0.000 2.960 27 Q HA 0.143 4.481 4.340 -0.004 0.000 0.206 27 Q C -1.811 174.216 176.000 0.044 0.000 0.959 27 Q CA -0.739 55.084 55.803 0.033 0.000 1.181 27 Q CB -0.706 28.045 28.738 0.022 0.000 1.778 27 Q HN 0.050 nan 8.270 nan 0.000 0.567 28 D N 3.974 124.403 120.400 0.049 0.000 3.988 28 D HA -0.153 4.485 4.640 -0.004 0.000 0.201 28 D C 0.790 177.127 176.300 0.062 0.000 1.147 28 D CA 1.269 55.310 54.000 0.068 0.000 0.749 28 D CB 0.501 41.329 40.800 0.047 0.000 1.190 28 D HN 0.591 nan 8.370 nan 0.000 0.621 29 I N 0.717 121.343 120.570 0.092 0.000 3.883 29 I HA 0.134 4.302 4.170 -0.004 0.000 0.326 29 I C 0.396 176.555 176.117 0.069 0.000 1.283 29 I CA -0.547 60.767 61.300 0.024 0.000 1.161 29 I CB -0.298 37.665 38.000 -0.062 0.000 1.012 29 I HN 0.425 nan 8.210 nan 0.000 0.421 30 R N 2.069 122.648 120.500 0.131 0.000 3.188 30 R HA -0.261 4.077 4.340 -0.004 0.000 0.247 30 R C 0.029 176.438 176.300 0.181 0.000 0.918 30 R CA 0.765 56.966 56.100 0.170 0.000 0.629 30 R CB -3.023 27.372 30.300 0.158 0.000 1.087 30 R HN 0.697 nan 8.270 nan 0.000 0.462 31 N N -2.596 116.143 118.700 0.065 0.000 2.924 31 N HA -0.250 4.488 4.740 -0.004 0.000 0.210 31 N C -0.553 174.580 175.510 -0.628 0.000 0.902 31 N CA 2.145 54.999 53.050 -0.328 0.000 1.061 31 N CB -1.046 37.000 38.487 -0.734 0.000 0.985 31 N HN 0.519 nan 8.380 nan 0.000 0.600 32 Y N 2.196 122.241 120.300 -0.424 0.000 2.641 32 Y HA 0.295 4.842 4.550 -0.004 0.000 0.338 32 Y C 0.843 176.485 175.900 -0.431 0.000 1.203 32 Y CA 0.587 58.509 58.100 -0.296 0.000 1.954 32 Y CB -0.174 38.189 38.460 -0.161 0.000 1.960 32 Y HN 0.185 nan 8.280 nan 0.000 0.417 33 L N 2.892 123.853 121.223 -0.437 0.000 2.445 33 L HA 0.583 4.920 4.340 -0.004 0.000 0.262 33 L C -1.674 174.963 176.870 -0.388 0.000 0.974 33 L CA -0.552 53.970 54.840 -0.530 0.000 0.822 33 L CB 2.235 43.747 42.059 -0.912 0.000 1.339 33 L HN 0.335 nan 8.230 nan 0.000 0.409 34 N N 2.843 121.308 118.700 -0.392 0.000 2.321 34 N HA 0.519 5.257 4.740 -0.004 0.000 0.290 34 N C -1.858 173.406 175.510 -0.410 0.000 1.212 34 N CA -0.291 52.600 53.050 -0.266 0.000 0.767 34 N CB 1.684 40.094 38.487 -0.128 0.000 1.494 34 N HN 0.527 nan 8.380 nan 0.000 0.479 35 W N 0.446 121.596 121.300 -0.251 0.000 2.736 35 W HA 0.529 5.187 4.660 -0.004 0.000 0.335 35 W C -0.810 175.579 176.519 -0.217 0.000 1.059 35 W CA -0.446 56.845 57.345 -0.090 0.000 1.226 35 W CB 1.013 30.503 29.460 0.051 0.000 1.416 35 W HN 0.355 nan 8.180 nan 0.000 0.505 36 Y N 0.835 121.402 120.300 0.446 0.000 2.499 36 Y HA 0.377 4.925 4.550 -0.004 0.000 0.347 36 Y C -0.183 175.773 175.900 0.093 0.000 0.987 36 Y CA -1.492 56.726 58.100 0.196 0.000 1.044 36 Y CB 2.077 40.543 38.460 0.010 0.000 1.245 36 Y HN 0.330 nan 8.280 nan 0.000 0.461 37 Q N 2.627 122.430 119.800 0.004 0.000 2.333 37 Q HA 0.317 4.655 4.340 -0.004 0.000 0.265 37 Q C -1.299 174.525 176.000 -0.294 0.000 0.989 37 Q CA -0.942 54.626 55.803 -0.392 0.000 0.842 37 Q CB 1.582 30.041 28.738 -0.465 0.000 1.262 37 Q HN 0.792 nan 8.270 nan 0.000 0.451 38 Q N 4.520 124.176 119.800 -0.240 0.000 2.421 38 Q HA 0.195 4.533 4.340 -0.004 0.000 0.242 38 Q C -0.605 175.324 176.000 -0.118 0.000 1.024 38 Q CA -0.637 55.048 55.803 -0.198 0.000 0.891 38 Q CB 0.705 29.375 28.738 -0.114 0.000 1.222 38 Q HN 0.416 nan 8.270 nan 0.000 0.483 39 K N 3.619 123.957 120.400 -0.104 0.000 2.274 39 K HA -0.039 4.278 4.320 -0.004 0.000 0.255 39 K C -1.763 174.836 176.600 -0.001 0.000 1.005 39 K CA -0.989 55.273 56.287 -0.042 0.000 0.864 39 K CB -0.095 32.394 32.500 -0.019 0.000 1.013 39 K HN 0.467 nan 8.250 nan 0.000 0.519 40 P HA -0.095 nan 4.420 nan 0.000 0.218 40 P C -0.307 177.017 177.300 0.040 0.000 1.152 40 P CA 1.114 64.234 63.100 0.034 0.000 0.826 40 P CB -0.010 31.711 31.700 0.034 0.000 0.790 41 D N -0.516 119.907 120.400 0.038 0.000 2.941 41 D HA 0.138 4.776 4.640 -0.004 0.000 0.236 41 D C 1.252 177.591 176.300 0.065 0.000 1.147 41 D CA 0.120 54.147 54.000 0.045 0.000 0.975 41 D CB -1.597 39.227 40.800 0.040 0.000 1.162 41 D HN 0.113 nan 8.370 nan 0.000 0.444 42 G N -0.189 108.658 108.800 0.078 0.000 2.327 42 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.297 42 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.297 42 G C 0.661 175.683 174.900 0.203 0.000 0.994 42 G CA 1.125 46.307 45.100 0.136 0.000 0.735 42 G HN 0.678 nan 8.290 nan 0.000 0.518 43 T N -1.602 113.020 114.554 0.112 0.000 2.810 43 T HA 0.590 4.938 4.350 -0.004 0.000 0.277 43 T C -0.072 174.576 174.700 -0.087 0.000 0.973 43 T CA 0.108 62.276 62.100 0.112 0.000 0.949 43 T CB 1.345 70.263 68.868 0.083 0.000 1.075 43 T HN 0.499 nan 8.240 nan 0.000 0.537 44 V N 2.678 122.489 119.914 -0.171 0.000 2.612 44 V HA 0.450 4.568 4.120 -0.004 0.000 0.301 44 V C -0.453 175.414 176.094 -0.377 0.000 1.059 44 V CA -0.867 61.102 62.300 -0.553 0.000 0.886 44 V CB 1.944 32.924 31.823 -1.406 0.000 1.007 44 V HN 0.776 nan 8.190 nan 0.000 0.426 45 K N 3.487 123.739 120.400 -0.246 0.000 2.182 45 K HA 0.526 4.844 4.320 -0.004 0.000 0.262 45 K C -1.099 175.579 176.600 0.129 0.000 0.957 45 K CA -0.703 55.559 56.287 -0.041 0.000 0.842 45 K CB 2.162 34.634 32.500 -0.047 0.000 1.099 45 K HN 0.528 nan 8.250 nan 0.000 0.438 46 F N 4.673 124.674 119.950 0.085 0.000 2.424 46 F HA 0.178 4.703 4.527 -0.003 0.000 0.356 46 F C 0.208 176.016 175.800 0.012 0.000 1.110 46 F CA -0.350 57.743 58.000 0.155 0.000 1.161 46 F CB 0.236 39.371 39.000 0.226 0.000 1.115 46 F HN 0.477 nan 8.300 nan 0.000 0.507 47 L N 5.251 126.250 121.223 -0.374 0.000 2.379 47 L HA 0.350 4.688 4.340 -0.004 0.000 0.190 47 L C -0.020 176.569 176.870 -0.470 0.000 1.111 47 L CA 0.260 54.885 54.840 -0.359 0.000 0.820 47 L CB 0.047 42.058 42.059 -0.080 0.000 1.046 47 L HN 0.369 nan 8.230 nan 0.000 0.485 48 I N -0.770 119.576 120.570 -0.374 0.000 2.647 48 I HA 0.269 4.436 4.170 -0.004 0.000 0.295 48 I C -1.282 174.735 176.117 -0.167 0.000 1.078 48 I CA -0.897 60.269 61.300 -0.223 0.000 1.048 48 I CB 2.132 40.132 38.000 -0.000 0.000 1.239 48 I HN -0.002 nan 8.210 nan 0.000 0.421 49 Y N 3.451 123.637 120.300 -0.190 0.000 2.536 49 Y HA 0.559 5.108 4.550 -0.003 0.000 0.347 49 Y C -0.219 175.714 175.900 0.054 0.000 1.000 49 Y CA -1.726 56.368 58.100 -0.011 0.000 1.051 49 Y CB 0.665 39.242 38.460 0.196 0.000 1.259 49 Y HN 0.590 nan 8.280 nan 0.000 0.468 50 Y N 3.098 123.333 120.300 -0.108 0.000 3.125 50 Y HA -0.340 4.207 4.550 -0.004 0.000 0.200 50 Y C 0.852 176.619 175.900 -0.222 0.000 1.373 50 Y CA 1.487 59.433 58.100 -0.256 0.000 1.180 50 Y CB -1.633 36.639 38.460 -0.312 0.000 1.381 50 Y HN 1.151 nan 8.280 nan 0.000 0.501 51 T N -2.668 111.737 114.554 -0.249 0.000 12.892 51 T HA -0.363 3.985 4.350 -0.004 0.000 0.418 51 T C 0.916 175.630 174.700 0.024 0.000 1.450 51 T CA 2.852 64.904 62.100 -0.079 0.000 2.382 51 T CB -1.703 67.105 68.868 -0.100 0.000 2.816 51 T HN 1.330 nan 8.240 nan 0.000 0.702 52 S N 0.744 116.406 115.700 -0.065 0.000 2.787 52 S HA 0.309 4.777 4.470 -0.004 0.000 0.255 52 S C 0.217 174.731 174.600 -0.143 0.000 1.051 52 S CA -0.670 57.492 58.200 -0.064 0.000 1.124 52 S CB 0.522 63.699 63.200 -0.038 0.000 1.104 52 S HN 0.513 nan 8.310 nan 0.000 0.623 53 R N 1.893 122.215 120.500 -0.298 0.000 2.316 53 R HA 0.358 4.696 4.340 -0.004 0.000 0.314 53 R C -0.506 175.601 176.300 -0.321 0.000 1.069 53 R CA -0.114 55.731 56.100 -0.425 0.000 0.959 53 R CB 0.255 29.952 30.300 -1.005 0.000 0.987 53 R HN 0.404 nan 8.270 nan 0.000 0.446 54 L N 2.862 123.994 121.223 -0.152 0.000 2.331 54 L HA 0.096 4.434 4.340 -0.004 0.000 0.278 54 L C 0.839 177.678 176.870 -0.051 0.000 1.106 54 L CA -0.511 54.265 54.840 -0.107 0.000 0.824 54 L CB 0.928 42.939 42.059 -0.081 0.000 1.142 54 L HN 0.414 nan 8.230 nan 0.000 0.443 55 Q N 6.356 126.088 119.800 -0.113 0.000 2.361 55 Q HA 0.138 4.476 4.340 -0.004 0.000 0.276 55 Q C -2.231 173.732 176.000 -0.062 0.000 1.022 55 Q CA -0.968 54.783 55.803 -0.086 0.000 0.898 55 Q CB 0.621 29.191 28.738 -0.281 0.000 1.246 55 Q HN 0.205 nan 8.270 nan 0.000 0.410 56 P HA 0.078 nan 4.420 nan 0.000 0.268 56 P C 0.207 177.475 177.300 -0.054 0.000 1.204 56 P CA 0.946 64.032 63.100 -0.024 0.000 0.768 56 P CB 0.974 32.674 31.700 0.001 0.000 0.842 57 G N 1.627 110.389 108.800 -0.063 0.000 2.349 57 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.213 57 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.213 57 G C 0.001 174.827 174.900 -0.124 0.000 1.044 57 G CA -0.048 45.005 45.100 -0.078 0.000 0.633 57 G HN 0.555 nan 8.290 nan 0.000 0.506 58 V N 4.788 124.596 119.914 -0.178 0.000 2.617 58 V HA 0.316 4.434 4.120 -0.004 0.000 0.304 58 V C -0.914 175.043 176.094 -0.228 0.000 1.040 58 V CA -0.114 62.004 62.300 -0.304 0.000 1.149 58 V CB 0.711 32.310 31.823 -0.372 0.000 0.914 58 V HN 0.449 nan 8.190 nan 0.000 0.487 59 P HA 0.078 nan 4.420 nan 0.000 0.267 59 P C 0.940 178.266 177.300 0.043 0.000 1.209 59 P CA 0.032 63.098 63.100 -0.057 0.000 0.763 59 P CB 0.851 32.560 31.700 0.016 0.000 0.816 60 S N 3.884 119.601 115.700 0.028 0.000 2.462 60 S HA -0.279 4.189 4.470 -0.004 0.000 0.251 60 S C 1.429 176.074 174.600 0.076 0.000 1.018 60 S CA 1.355 59.578 58.200 0.039 0.000 0.988 60 S CB -0.946 62.263 63.200 0.015 0.000 0.766 60 S HN 0.697 nan 8.310 nan 0.000 0.504 61 R N -0.620 119.959 120.500 0.133 0.000 2.313 61 R HA 0.320 4.658 4.340 -0.004 0.000 0.199 61 R C -0.181 176.167 176.300 0.080 0.000 0.958 61 R CA -0.104 56.049 56.100 0.088 0.000 1.047 61 R CB -0.328 30.005 30.300 0.055 0.000 0.955 61 R HN 0.346 nan 8.270 nan 0.000 0.481 62 F N 1.442 121.339 119.950 -0.089 0.000 2.403 62 F HA 0.497 5.022 4.527 -0.003 0.000 0.326 62 F C 0.478 176.199 175.800 -0.132 0.000 1.099 62 F CA -0.452 57.474 58.000 -0.123 0.000 1.036 62 F CB 1.567 40.502 39.000 -0.109 0.000 1.336 62 F HN 0.173 nan 8.300 nan 0.000 0.497 63 S N -0.832 114.872 115.700 0.007 0.000 2.744 63 S HA 0.518 4.986 4.470 -0.004 0.000 0.310 63 S C -1.013 173.507 174.600 -0.134 0.000 0.896 63 S CA -0.873 57.292 58.200 -0.058 0.000 0.807 63 S CB 0.087 63.243 63.200 -0.073 0.000 1.007 63 S HN 1.032 nan 8.310 nan 0.000 0.483 64 G N 0.878 109.626 108.800 -0.086 0.000 2.471 64 G HA2 0.809 4.767 3.960 -0.004 0.000 0.332 64 G HA3 0.809 4.767 3.960 -0.004 0.000 0.332 64 G C -0.677 174.224 174.900 0.001 0.000 1.176 64 G CA -0.777 44.287 45.100 -0.059 0.000 0.949 64 G HN 1.114 nan 8.290 nan 0.000 0.488 65 S N -1.979 113.766 115.700 0.074 0.000 2.656 65 S HA 0.925 5.393 4.470 -0.004 0.000 0.273 65 S C 0.091 174.730 174.600 0.065 0.000 1.168 65 S CA 0.218 58.441 58.200 0.038 0.000 0.817 65 S CB 1.628 64.811 63.200 -0.028 0.000 1.146 65 S HN 2.265 nan 8.310 nan 0.000 0.475 66 G N 0.553 109.317 108.800 -0.060 0.000 2.434 66 G HA2 0.375 4.333 3.960 -0.004 0.000 0.671 66 G HA3 0.375 4.333 3.960 -0.004 0.000 0.671 66 G C -0.675 174.044 174.900 -0.302 0.000 1.280 66 G CA 0.017 44.954 45.100 -0.271 0.000 0.975 66 G HN 1.591 nan 8.290 nan 0.000 0.510 67 S N -1.304 114.033 115.700 -0.605 0.000 2.714 67 S HA 0.710 5.177 4.470 -0.004 0.000 0.297 67 S C 0.721 175.101 174.600 -0.366 0.000 0.993 67 S CA 1.328 59.344 58.200 -0.307 0.000 0.844 67 S CB 0.677 63.812 63.200 -0.108 0.000 1.043 67 S HN 3.204 nan 8.310 nan 0.000 0.457 68 G N 2.549 111.294 108.800 -0.093 0.000 2.742 68 G HA2 -0.166 3.792 3.960 -0.004 0.000 0.255 68 G HA3 -0.166 3.792 3.960 -0.004 0.000 0.255 68 G C 0.435 175.361 174.900 0.045 0.000 1.322 68 G CA 0.838 45.914 45.100 -0.039 0.000 0.967 68 G HN 2.101 nan 8.290 nan 0.000 0.556 69 T N -2.018 112.509 114.554 -0.045 0.000 3.339 69 T HA 0.566 4.913 4.350 -0.004 0.000 0.292 69 T C -0.675 174.032 174.700 0.012 0.000 1.012 69 T CA 0.804 62.963 62.100 0.099 0.000 0.937 69 T CB 0.658 69.569 68.868 0.072 0.000 1.164 69 T HN 0.442 nan 8.240 nan 0.000 0.509 70 D N 1.424 121.653 120.400 -0.285 0.000 2.363 70 D HA 0.389 5.027 4.640 -0.004 0.000 0.258 70 D C -1.168 174.929 176.300 -0.338 0.000 1.259 70 D CA -0.345 53.549 54.000 -0.177 0.000 0.921 70 D CB 0.456 41.174 40.800 -0.137 0.000 1.201 70 D HN 0.315 nan 8.370 nan 0.000 0.524 71 Y N 0.392 120.740 120.300 0.080 0.000 2.496 71 Y HA 0.725 5.273 4.550 -0.003 0.000 0.331 71 Y C 0.714 176.808 175.900 0.324 0.000 1.140 71 Y CA -0.962 57.235 58.100 0.163 0.000 1.166 71 Y CB 1.854 40.399 38.460 0.142 0.000 1.249 71 Y HN 0.140 nan 8.280 nan 0.000 0.479 72 S N 1.177 117.147 115.700 0.450 0.000 2.548 72 S HA 0.482 4.949 4.470 -0.004 0.000 0.278 72 S C -1.878 172.580 174.600 -0.237 0.000 1.150 72 S CA -0.872 57.451 58.200 0.204 0.000 0.907 72 S CB 1.293 64.522 63.200 0.048 0.000 1.108 72 S HN 0.592 nan 8.310 nan 0.000 0.459 73 L N 2.303 123.012 121.223 -0.856 0.000 2.334 73 L HA 0.797 5.134 4.340 -0.004 0.000 0.277 73 L C -0.515 175.987 176.870 -0.613 0.000 1.075 73 L CA 0.582 54.835 54.840 -0.978 0.000 0.804 73 L CB 1.191 42.350 42.059 -1.500 0.000 1.174 73 L HN 0.942 nan 8.230 nan 0.000 0.438 74 T N 5.722 119.980 114.554 -0.493 0.000 2.890 74 T HA 0.510 4.858 4.350 -0.004 0.000 0.295 74 T C -0.075 174.340 174.700 -0.475 0.000 0.993 74 T CA -0.138 61.720 62.100 -0.404 0.000 0.979 74 T CB 0.642 69.350 68.868 -0.267 0.000 0.967 74 T HN 0.449 nan 8.240 nan 0.000 0.441 75 I N 3.716 123.964 120.570 -0.537 0.000 2.316 75 I HA 0.199 4.367 4.170 -0.004 0.000 0.286 75 I C 0.222 176.116 176.117 -0.372 0.000 1.107 75 I CA -0.879 60.041 61.300 -0.633 0.000 1.219 75 I CB 0.114 37.663 38.000 -0.752 0.000 1.455 75 I HN 0.517 nan 8.210 nan 0.000 0.498 76 N N 6.675 125.211 118.700 -0.272 0.000 2.395 76 N HA -0.073 4.665 4.740 -0.004 0.000 0.246 76 N C 0.302 175.731 175.510 -0.135 0.000 1.246 76 N CA 0.344 53.294 53.050 -0.167 0.000 0.879 76 N CB 0.279 38.697 38.487 -0.115 0.000 1.098 76 N HN 0.655 nan 8.380 nan 0.000 0.444 77 N N 0.075 118.714 118.700 -0.101 0.000 2.717 77 N HA -0.256 4.482 4.740 -0.004 0.000 0.298 77 N C -0.160 175.307 175.510 -0.071 0.000 1.128 77 N CA 0.064 53.070 53.050 -0.073 0.000 0.778 77 N CB -0.825 37.633 38.487 -0.047 0.000 0.972 77 N HN 0.440 nan 8.380 nan 0.000 0.573 78 L N 0.349 121.520 121.223 -0.088 0.000 2.498 78 L HA 0.005 4.343 4.340 -0.004 0.000 0.293 78 L C 0.600 177.454 176.870 -0.026 0.000 1.271 78 L CA 1.014 55.809 54.840 -0.076 0.000 0.831 78 L CB 0.031 42.043 42.059 -0.078 0.000 1.091 78 L HN 0.589 nan 8.230 nan 0.000 0.535 79 E N 0.908 121.110 120.200 0.004 0.000 2.321 79 E HA 0.089 4.437 4.350 -0.004 0.000 0.278 79 E C -0.218 176.409 176.600 0.044 0.000 0.902 79 E CA -0.599 55.818 56.400 0.028 0.000 0.758 79 E CB 1.771 31.499 29.700 0.047 0.000 1.213 79 E HN 0.583 nan 8.360 nan 0.000 0.426 80 Q N 2.131 121.952 119.800 0.035 0.000 2.250 80 Q HA -0.273 4.065 4.340 -0.004 0.000 0.215 80 Q C 0.804 176.838 176.000 0.056 0.000 1.002 80 Q CA 2.512 58.338 55.803 0.039 0.000 0.910 80 Q CB -0.081 28.675 28.738 0.030 0.000 0.939 80 Q HN 0.616 nan 8.270 nan 0.000 0.416 81 E N -1.273 118.965 120.200 0.065 0.000 2.296 81 E HA 0.018 4.365 4.350 -0.004 0.000 0.196 81 E C -0.143 176.532 176.600 0.124 0.000 1.143 81 E CA 0.369 56.814 56.400 0.076 0.000 1.145 81 E CB 0.267 30.002 29.700 0.059 0.000 1.215 81 E HN 0.334 nan 8.360 nan 0.000 0.447 82 D N 0.296 120.788 120.400 0.153 0.000 2.498 82 D HA 0.088 4.726 4.640 -0.004 0.000 0.223 82 D C 0.573 177.027 176.300 0.255 0.000 1.125 82 D CA -0.248 53.909 54.000 0.262 0.000 0.835 82 D CB 0.633 41.569 40.800 0.226 0.000 1.086 82 D HN 0.156 nan 8.370 nan 0.000 0.510 83 I N 1.526 122.189 120.570 0.154 0.000 3.094 83 I HA 0.293 4.461 4.170 -0.004 0.000 0.291 83 I C 1.500 177.695 176.117 0.130 0.000 1.250 83 I CA 1.066 62.449 61.300 0.138 0.000 1.401 83 I CB -0.272 37.778 38.000 0.082 0.000 1.343 83 I HN 0.139 nan 8.210 nan 0.000 0.599 84 G N 4.155 113.030 108.800 0.125 0.000 2.357 84 G HA2 0.146 4.104 3.960 -0.004 0.000 0.289 84 G HA3 0.146 4.104 3.960 -0.004 0.000 0.289 84 G C -1.190 173.755 174.900 0.074 0.000 1.302 84 G CA -0.792 44.330 45.100 0.035 0.000 0.936 84 G HN 0.603 nan 8.290 nan 0.000 0.513 85 T N 0.973 115.533 114.554 0.011 0.000 2.791 85 T HA 0.592 4.940 4.350 -0.004 0.000 0.288 85 T C -1.135 173.615 174.700 0.083 0.000 0.999 85 T CA -0.120 62.037 62.100 0.095 0.000 0.952 85 T CB 0.920 69.860 68.868 0.120 0.000 0.938 85 T HN 0.415 nan 8.240 nan 0.000 0.444 86 Y N 2.498 122.875 120.300 0.128 0.000 2.313 86 Y HA 0.576 5.124 4.550 -0.003 0.000 0.332 86 Y C -0.044 176.008 175.900 0.253 0.000 1.071 86 Y CA -1.096 57.175 58.100 0.285 0.000 1.169 86 Y CB 0.499 39.106 38.460 0.246 0.000 1.192 86 Y HN 0.522 nan 8.280 nan 0.000 0.487 87 F N 1.221 121.415 119.950 0.407 0.000 2.557 87 F HA 0.661 5.186 4.527 -0.003 0.000 0.336 87 F C -0.247 175.785 175.800 0.387 0.000 1.058 87 F CA -1.678 56.539 58.000 0.361 0.000 0.988 87 F CB 1.491 40.665 39.000 0.290 0.000 1.275 87 F HN 0.497 nan 8.300 nan 0.000 0.488 88 c N 1.019 119.803 118.600 0.307 0.000 2.919 88 c HA 0.457 5.025 4.570 -0.004 0.000 0.337 88 c C -0.865 173.141 174.090 -0.139 0.000 1.039 88 c CA -0.916 55.234 56.329 -0.298 0.000 1.373 88 c CB 0.290 42.074 42.510 -1.210 0.000 1.843 88 c HN 0.820 nan 8.230 nan 0.000 0.493 89 Q N 3.066 122.839 119.800 -0.045 0.000 2.256 89 Q HA 0.459 4.797 4.340 -0.004 0.000 0.254 89 Q C 0.039 175.803 176.000 -0.394 0.000 0.916 89 Q CA 0.289 55.878 55.803 -0.356 0.000 0.932 89 Q CB 1.522 29.712 28.738 -0.915 0.000 1.207 89 Q HN 0.936 nan 8.270 nan 0.000 0.426 90 Q N 1.947 121.530 119.800 -0.363 0.000 2.308 90 Q HA 0.618 4.956 4.340 -0.004 0.000 0.207 90 Q C 0.128 175.862 176.000 -0.443 0.000 1.035 90 Q CA -0.052 55.540 55.803 -0.351 0.000 1.008 90 Q CB 0.633 29.236 28.738 -0.225 0.000 1.168 90 Q HN 0.702 nan 8.270 nan 0.000 0.565 91 G N -0.505 108.034 108.800 -0.434 0.000 5.542 91 G HA2 0.011 3.969 3.960 -0.004 0.000 0.207 91 G HA3 0.011 3.969 3.960 -0.004 0.000 0.207 91 G C -0.154 174.463 174.900 -0.473 0.000 0.764 91 G CA 0.126 44.717 45.100 -0.847 0.000 0.692 91 G HN 0.585 nan 8.290 nan 0.000 0.330 92 N N 0.265 118.856 118.700 -0.182 0.000 2.240 92 N HA 0.066 4.804 4.740 -0.004 0.000 0.187 92 N C 0.505 175.997 175.510 -0.030 0.000 1.042 92 N CA 1.165 54.088 53.050 -0.212 0.000 0.861 92 N CB 0.567 38.950 38.487 -0.174 0.000 1.026 92 N HN -0.010 nan 8.380 nan 0.000 0.441 93 T N 3.537 118.140 114.554 0.082 0.000 2.893 93 T HA 0.378 4.726 4.350 -0.004 0.000 0.324 93 T C -2.780 172.004 174.700 0.140 0.000 1.082 93 T CA -1.332 60.826 62.100 0.096 0.000 0.983 93 T CB 1.820 70.698 68.868 0.016 0.000 1.005 93 T HN 0.203 nan 8.240 nan 0.000 0.475 94 P HA 0.150 nan 4.420 nan 0.000 0.269 94 P C -2.598 174.614 177.300 -0.146 0.000 1.217 94 P CA -1.125 61.731 63.100 -0.406 0.000 0.783 94 P CB -0.234 30.872 31.700 -0.990 0.000 0.898 95 P HA 0.058 nan 4.420 nan 0.000 0.276 95 P C -0.168 177.133 177.300 0.003 0.000 1.230 95 P CA -0.186 62.850 63.100 -0.107 0.000 0.776 95 P CB 0.428 32.268 31.700 0.234 0.000 0.888 96 W N 1.897 122.996 121.300 -0.336 0.000 2.209 96 W HA 0.216 4.874 4.660 -0.004 0.000 0.344 96 W C 0.442 176.899 176.519 -0.104 0.000 1.285 96 W CA -0.461 56.677 57.345 -0.346 0.000 1.267 96 W CB 0.211 29.300 29.460 -0.617 0.000 1.167 96 W HN 0.305 nan 8.180 nan 0.000 0.574 97 T N 0.101 114.718 114.554 0.104 0.000 3.032 97 T HA 0.476 4.824 4.350 -0.004 0.000 0.312 97 T C -0.864 173.885 174.700 0.083 0.000 1.078 97 T CA -1.064 61.146 62.100 0.184 0.000 1.028 97 T CB 0.875 69.844 68.868 0.169 0.000 1.091 97 T HN 0.106 nan 8.240 nan 0.000 0.457 98 F N 1.133 121.199 119.950 0.194 0.000 2.380 98 F HA 0.731 5.255 4.527 -0.004 0.000 0.319 98 F C 1.578 177.481 175.800 0.170 0.000 1.113 98 F CA -0.318 57.803 58.000 0.202 0.000 1.056 98 F CB 0.329 39.510 39.000 0.301 0.000 1.289 98 F HN 0.899 nan 8.300 nan 0.000 0.515 99 G N -0.309 108.711 108.800 0.367 0.000 2.580 99 G HA2 0.392 4.350 3.960 -0.004 0.000 0.225 99 G HA3 0.392 4.350 3.960 -0.004 0.000 0.225 99 G C 0.854 175.868 174.900 0.190 0.000 1.521 99 G CA -0.100 45.115 45.100 0.191 0.000 1.068 99 G HN 0.885 nan 8.290 nan 0.000 0.564 100 G N -1.978 106.841 108.800 0.032 0.000 3.228 100 G HA2 0.538 4.496 3.960 -0.004 0.000 0.245 100 G HA3 0.538 4.496 3.960 -0.004 0.000 0.245 100 G C 0.713 175.409 174.900 -0.339 0.000 1.051 100 G CA 0.827 45.902 45.100 -0.043 0.000 0.809 100 G HN 1.948 nan 8.290 nan 0.000 0.531 101 G N -0.613 107.873 108.800 -0.524 0.000 2.777 101 G HA2 0.079 4.036 3.960 -0.004 0.000 0.686 101 G HA3 0.079 4.036 3.960 -0.004 0.000 0.686 101 G C -0.407 174.340 174.900 -0.255 0.000 1.177 101 G CA -0.245 44.396 45.100 -0.765 0.000 0.775 101 G HN 0.631 nan 8.290 nan 0.000 0.613 102 T N 2.389 116.887 114.554 -0.093 0.000 3.241 102 T HA 0.340 4.688 4.350 -0.004 0.000 0.387 102 T C 0.531 175.262 174.700 0.051 0.000 1.451 102 T CA -0.466 61.637 62.100 0.005 0.000 1.363 102 T CB 0.727 69.626 68.868 0.052 0.000 1.074 102 T HN 0.766 nan 8.240 nan 0.000 0.598 103 K N 3.122 123.533 120.400 0.018 0.000 2.437 103 K HA 0.073 4.390 4.320 -0.004 0.000 0.277 103 K C -0.221 176.421 176.600 0.070 0.000 1.073 103 K CA -0.291 56.029 56.287 0.056 0.000 1.105 103 K CB 0.088 32.608 32.500 0.034 0.000 0.881 103 K HN 0.298 nan 8.250 nan 0.000 0.475 104 L N 4.531 125.825 121.223 0.119 0.000 2.275 104 L HA 0.295 4.633 4.340 -0.004 0.000 0.288 104 L C -0.216 176.698 176.870 0.073 0.000 1.046 104 L CA 0.399 55.294 54.840 0.090 0.000 0.805 104 L CB 1.279 43.419 42.059 0.135 0.000 1.193 104 L HN 0.808 nan 8.230 nan 0.000 0.426 105 E N 3.732 123.957 120.200 0.041 0.000 3.371 105 E HA 0.557 4.904 4.350 -0.004 0.000 0.263 105 E C -1.164 175.451 176.600 0.024 0.000 0.652 105 E CA -0.825 55.596 56.400 0.035 0.000 1.779 105 E CB 1.117 30.833 29.700 0.026 0.000 1.956 105 E HN 0.401 nan 8.360 nan 0.000 0.401 106 I N 1.190 121.771 120.570 0.017 0.000 2.602 106 I HA 0.122 4.290 4.170 -0.004 0.000 0.274 106 I C -0.468 175.653 176.117 0.006 0.000 1.191 106 I CA -0.431 60.876 61.300 0.010 0.000 1.068 106 I CB 0.893 38.901 38.000 0.014 0.000 1.274 106 I HN 0.428 nan 8.210 nan 0.000 0.485 107 K N 3.705 124.105 120.400 0.001 0.000 2.491 107 K HA 0.570 4.888 4.320 -0.004 0.000 0.279 107 K C 0.579 177.180 176.600 0.000 0.000 1.026 107 K CA 0.585 56.871 56.287 -0.001 0.000 1.070 107 K CB -0.173 32.324 32.500 -0.005 0.000 0.887 107 K HN 0.771 nan 8.250 nan 0.000 0.481 108 R N 0.277 120.778 120.500 0.002 0.000 2.527 108 R HA 0.895 5.233 4.340 -0.004 0.000 0.243 108 R C 0.952 177.252 176.300 0.000 0.000 1.206 108 R CA 0.122 56.223 56.100 0.002 0.000 1.134 108 R CB 0.804 31.107 30.300 0.005 0.000 1.347 108 R HN 2.010 nan 8.270 nan 0.000 0.580 1003 Q N 1.466 121.091 119.800 -0.292 0.000 2.167 1003 Q HA 0.190 4.527 4.340 -0.004 0.000 0.202 1003 Q C 0.403 176.171 176.000 -0.387 0.000 0.970 1003 Q CA 1.170 56.797 55.803 -0.294 0.000 0.855 1003 Q CB 0.270 28.948 28.738 -0.099 0.000 0.911 1003 Q HN 0.742 nan 8.270 nan 0.000 0.438 1004 L N 2.073 122.946 121.223 -0.583 0.000 2.277 1004 L HA 0.280 4.618 4.340 -0.004 0.000 0.284 1004 L C -0.870 175.833 176.870 -0.277 0.000 1.028 1004 L CA -0.458 54.148 54.840 -0.389 0.000 0.835 1004 L CB 1.464 43.279 42.059 -0.406 0.000 1.215 1004 L HN 0.059 nan 8.230 nan 0.000 0.425 1005 Q N 3.496 123.170 119.800 -0.210 0.000 2.368 1005 Q HA 0.285 4.622 4.340 -0.004 0.000 0.256 1005 Q C -0.584 175.329 176.000 -0.145 0.000 0.980 1005 Q CA -0.158 55.552 55.803 -0.155 0.000 0.887 1005 Q CB 1.210 29.870 28.738 -0.131 0.000 1.221 1005 Q HN 0.500 nan 8.270 nan 0.000 0.458 1006 Q N 0.906 120.629 119.800 -0.128 0.000 2.189 1006 Q HA 0.370 4.708 4.340 -0.004 0.000 0.193 1006 Q C 0.201 176.158 176.000 -0.072 0.000 1.034 1006 Q CA -0.152 55.583 55.803 -0.114 0.000 1.062 1006 Q CB 0.943 29.607 28.738 -0.123 0.000 1.118 1006 Q HN 0.844 nan 8.270 nan 0.000 0.569 1007 S N -1.074 114.604 115.700 -0.036 0.000 2.549 1007 S HA 0.453 4.921 4.470 -0.004 0.000 0.260 1007 S C 0.277 174.864 174.600 -0.023 0.000 1.217 1007 S CA -0.244 57.946 58.200 -0.017 0.000 1.001 1007 S CB 0.365 63.576 63.200 0.018 0.000 1.059 1007 S HN 0.648 nan 8.310 nan 0.000 0.537 1008 G N 0.447 109.239 108.800 -0.013 0.000 2.434 1008 G HA2 0.594 4.551 3.960 -0.004 0.000 0.330 1008 G HA3 0.594 4.551 3.960 -0.004 0.000 0.330 1008 G C -2.824 172.066 174.900 -0.017 0.000 1.155 1008 G CA -1.980 43.110 45.100 -0.017 0.000 0.917 1008 G HN 0.671 nan 8.290 nan 0.000 0.493 1009 P HA 0.115 nan 4.420 nan 0.000 0.264 1009 P C -0.596 176.695 177.300 -0.015 0.000 1.193 1009 P CA 0.300 63.391 63.100 -0.015 0.000 0.763 1009 P CB 1.337 33.031 31.700 -0.011 0.000 0.810 1010 E N 2.030 122.218 120.200 -0.019 0.000 2.227 1010 E HA 0.519 4.867 4.350 -0.004 0.000 0.268 1010 E C -0.672 175.917 176.600 -0.018 0.000 0.990 1010 E CA -0.916 55.468 56.400 -0.026 0.000 0.856 1010 E CB 1.682 31.352 29.700 -0.049 0.000 1.159 1010 E HN 0.295 nan 8.360 nan 0.000 0.401 1011 L N 1.859 123.071 121.223 -0.018 0.000 2.491 1011 L HA 0.319 4.657 4.340 -0.004 0.000 0.267 1011 L C -1.453 175.408 176.870 -0.016 0.000 0.971 1011 L CA -0.651 54.183 54.840 -0.011 0.000 0.857 1011 L CB 1.491 43.547 42.059 -0.005 0.000 1.226 1011 L HN 0.251 nan 8.230 nan 0.000 0.408 1012 V N 3.138 123.042 119.914 -0.016 0.000 2.960 1012 V HA 0.548 4.665 4.120 -0.004 0.000 0.315 1012 V C -0.135 175.951 176.094 -0.012 0.000 1.087 1012 V CA -1.121 61.167 62.300 -0.020 0.000 0.982 1012 V CB 2.117 33.921 31.823 -0.032 0.000 1.039 1012 V HN 0.634 nan 8.190 nan 0.000 0.437 1013 K N 2.500 122.892 120.400 -0.013 0.000 2.258 1013 K HA 0.353 4.671 4.320 -0.004 0.000 0.284 1013 K C -2.522 174.073 176.600 -0.008 0.000 1.051 1013 K CA -1.791 54.491 56.287 -0.008 0.000 0.923 1013 K CB 0.868 33.363 32.500 -0.009 0.000 1.046 1013 K HN 0.380 nan 8.250 nan 0.000 0.474 1014 P HA -0.113 nan 4.420 nan 0.000 0.238 1014 P C -0.023 177.275 177.300 -0.004 0.000 1.090 1014 P CA 1.135 64.235 63.100 0.000 0.000 0.944 1014 P CB 0.076 31.779 31.700 0.005 0.000 0.881 1015 G N 1.684 110.479 108.800 -0.008 0.000 2.234 1015 G HA2 0.111 4.069 3.960 -0.004 0.000 0.153 1015 G HA3 0.111 4.069 3.960 -0.004 0.000 0.153 1015 G C 0.052 174.940 174.900 -0.020 0.000 1.013 1015 G CA -0.083 45.010 45.100 -0.011 0.000 0.712 1015 G HN 0.774 nan 8.290 nan 0.000 0.491 1016 A N 0.125 122.930 122.820 -0.026 0.000 2.337 1016 A HA 0.920 5.237 4.320 -0.004 0.000 0.331 1016 A C 0.401 177.956 177.584 -0.048 0.000 1.137 1016 A CA 0.258 52.274 52.037 -0.035 0.000 0.807 1016 A CB 1.390 20.371 19.000 -0.032 0.000 1.250 1016 A HN 0.825 nan 8.150 nan 0.000 0.468 1017 S N -0.727 114.940 115.700 -0.056 0.000 2.652 1017 S HA 0.680 5.147 4.470 -0.004 0.000 0.270 1017 S C 0.042 174.591 174.600 -0.085 0.000 1.243 1017 S CA -0.113 58.041 58.200 -0.076 0.000 0.999 1017 S CB 1.250 64.405 63.200 -0.075 0.000 0.973 1017 S HN 1.520 nan 8.310 nan 0.000 0.544 1018 V N -0.900 118.947 119.914 -0.112 0.000 3.188 1018 V HA 0.734 4.852 4.120 -0.004 0.000 0.305 1018 V C -1.164 174.855 176.094 -0.125 0.000 1.232 1018 V CA -1.084 61.149 62.300 -0.112 0.000 1.043 1018 V CB 1.951 33.694 31.823 -0.133 0.000 1.068 1018 V HN 0.789 nan 8.190 nan 0.000 0.439 1019 K N 2.028 122.375 120.400 -0.088 0.000 2.621 1019 K HA 0.639 4.957 4.320 -0.004 0.000 0.233 1019 K C -1.160 175.451 176.600 0.019 0.000 0.972 1019 K CA -0.496 55.757 56.287 -0.057 0.000 0.988 1019 K CB 1.037 33.510 32.500 -0.044 0.000 1.187 1019 K HN 0.778 nan 8.250 nan 0.000 0.471 1020 I N 2.494 123.043 120.570 -0.035 0.000 2.581 1020 I HA 0.136 4.304 4.170 -0.004 0.000 0.288 1020 I C 0.111 176.340 176.117 0.187 0.000 1.047 1020 I CA -0.230 61.105 61.300 0.059 0.000 1.374 1020 I CB 1.512 39.547 38.000 0.058 0.000 1.423 1020 I HN 0.544 nan 8.210 nan 0.000 0.549 1021 S N 4.351 120.155 115.700 0.174 0.000 2.561 1021 S HA 0.390 4.858 4.470 -0.004 0.000 0.303 1021 S C -0.826 173.760 174.600 -0.023 0.000 1.110 1021 S CA -0.828 57.364 58.200 -0.014 0.000 1.034 1021 S CB 1.442 64.536 63.200 -0.177 0.000 1.010 1021 S HN 0.672 nan 8.310 nan 0.000 0.482 1022 c N 3.314 121.890 118.600 -0.041 0.000 2.273 1022 c HA 0.703 5.271 4.570 -0.004 0.000 0.328 1022 c C 0.080 174.047 174.090 -0.206 0.000 1.275 1022 c CA -0.396 55.829 56.329 -0.172 0.000 1.704 1022 c CB -0.239 42.107 42.510 -0.274 0.000 2.326 1022 c HN 0.983 nan 8.230 nan 0.000 0.517 1023 K N 4.750 125.022 120.400 -0.213 0.000 2.432 1023 K HA 0.230 4.547 4.320 -0.004 0.000 0.226 1023 K C -0.023 176.433 176.600 -0.239 0.000 1.057 1023 K CA -0.098 56.043 56.287 -0.242 0.000 1.034 1023 K CB -0.078 32.305 32.500 -0.196 0.000 1.561 1023 K HN 0.811 nan 8.250 nan 0.000 0.492 1024 D N 1.181 121.423 120.400 -0.264 0.000 2.455 1024 D HA -0.039 4.598 4.640 -0.004 0.000 0.241 1024 D C 0.128 176.287 176.300 -0.235 0.000 1.138 1024 D CA 0.443 54.323 54.000 -0.200 0.000 0.877 1024 D CB 1.114 41.899 40.800 -0.026 0.000 1.187 1024 D HN 0.596 nan 8.370 nan 0.000 0.451 1025 S N 1.787 117.373 115.700 -0.190 0.000 2.559 1025 S HA 0.249 4.717 4.470 -0.004 0.000 0.226 1025 S C 1.191 175.649 174.600 -0.237 0.000 1.030 1025 S CA 0.027 58.113 58.200 -0.191 0.000 0.956 1025 S CB 0.440 63.539 63.200 -0.168 0.000 0.900 1025 S HN 0.472 nan 8.310 nan 0.000 0.510 1026 G N 0.779 109.455 108.800 -0.206 0.000 2.418 1026 G HA2 0.324 4.281 3.960 -0.004 0.000 0.276 1026 G HA3 0.324 4.281 3.960 -0.004 0.000 0.276 1026 G C 0.164 174.882 174.900 -0.303 0.000 1.442 1026 G CA -0.026 44.895 45.100 -0.299 0.000 1.066 1026 G HN 0.425 nan 8.290 nan 0.000 0.553 1027 Y N -0.760 119.583 120.300 0.072 0.000 2.581 1027 Y HA 0.392 4.939 4.550 -0.006 0.000 0.271 1027 Y C 2.168 178.126 175.900 0.096 0.000 1.100 1027 Y CA 0.103 58.244 58.100 0.068 0.000 1.281 1027 Y CB 0.496 38.987 38.460 0.051 0.000 1.237 1027 Y HN 0.391 nan 8.280 nan 0.000 0.514 1028 A N 0.575 123.538 122.820 0.239 0.000 3.004 1028 A HA 0.192 4.510 4.320 -0.004 0.000 0.286 1028 A C 0.133 177.830 177.584 0.188 0.000 1.632 1028 A CA -0.111 52.032 52.037 0.176 0.000 1.339 1028 A CB -1.093 17.985 19.000 0.131 0.000 1.136 1028 A HN 0.524 nan 8.150 nan 0.000 0.577 1029 F N 1.919 121.892 119.950 0.039 0.000 2.389 1029 F HA 0.077 4.603 4.527 -0.002 0.000 0.275 1029 F C 1.402 177.198 175.800 -0.007 0.000 1.009 1029 F CA 0.978 58.985 58.000 0.012 0.000 1.187 1029 F CB 0.109 39.115 39.000 0.009 0.000 1.139 1029 F HN 0.490 nan 8.300 nan 0.000 0.613 1030 N N 0.595 119.309 118.700 0.024 0.000 2.567 1030 N HA -0.053 4.684 4.740 -0.004 0.000 0.195 1030 N C 0.711 176.146 175.510 -0.127 0.000 1.242 1030 N CA 1.036 54.020 53.050 -0.109 0.000 0.884 1030 N CB -0.392 38.117 38.487 0.036 0.000 1.007 1030 N HN 0.364 nan 8.380 nan 0.000 0.450 1031 S N -2.203 113.437 115.700 -0.099 0.000 2.780 1031 S HA 0.313 4.781 4.470 -0.004 0.000 0.248 1031 S C 0.214 174.760 174.600 -0.089 0.000 1.036 1031 S CA -0.558 57.593 58.200 -0.081 0.000 1.061 1031 S CB 0.755 63.950 63.200 -0.009 0.000 1.037 1031 S HN -0.047 nan 8.310 nan 0.000 0.584 1032 S N 0.837 116.455 115.700 -0.138 0.000 2.536 1032 S HA 0.547 5.014 4.470 -0.004 0.000 0.271 1032 S C -0.832 173.691 174.600 -0.128 0.000 1.134 1032 S CA -0.991 57.170 58.200 -0.065 0.000 0.897 1032 S CB 0.720 63.934 63.200 0.025 0.000 1.094 1032 S HN 0.471 nan 8.310 nan 0.000 0.473 1033 W N 2.012 123.271 121.300 -0.068 0.000 1.525 1033 W HA 0.379 5.038 4.660 -0.002 0.000 0.338 1033 W C 0.528 176.994 176.519 -0.089 0.000 1.606 1033 W CA 0.291 57.599 57.345 -0.060 0.000 1.854 1033 W CB 0.199 29.668 29.460 0.015 0.000 1.510 1033 W HN 0.455 nan 8.180 nan 0.000 0.820 1034 M N 1.547 121.348 119.600 0.333 0.000 2.522 1034 M HA 0.220 4.697 4.480 -0.004 0.000 0.171 1034 M C -1.795 174.635 176.300 0.217 0.000 0.944 1034 M CA -0.335 55.055 55.300 0.151 0.000 0.844 1034 M CB 0.130 32.788 32.600 0.097 0.000 2.871 1034 M HN 0.220 nan 8.290 nan 0.000 0.391 1035 N N 2.396 121.171 118.700 0.125 0.000 2.509 1035 N HA 0.511 5.249 4.740 -0.004 0.000 0.287 1035 N C -1.557 173.946 175.510 -0.010 0.000 1.121 1035 N CA 0.059 53.249 53.050 0.234 0.000 0.977 1035 N CB 1.099 39.818 38.487 0.387 0.000 1.167 1035 N HN 0.629 nan 8.380 nan 0.000 0.476 1036 W N 1.051 122.281 121.300 -0.117 0.000 2.362 1036 W HA 0.396 5.053 4.660 -0.006 0.000 0.316 1036 W C -0.458 175.985 176.519 -0.127 0.000 1.024 1036 W CA -0.540 56.719 57.345 -0.143 0.000 1.270 1036 W CB 0.893 30.255 29.460 -0.162 0.000 1.273 1036 W HN 0.018 nan 8.180 nan 0.000 0.424 1037 V N 3.842 123.769 119.914 0.023 0.000 2.539 1037 V HA 0.361 4.479 4.120 -0.004 0.000 0.292 1037 V C 0.053 176.194 176.094 0.078 0.000 1.045 1037 V CA -1.300 61.024 62.300 0.040 0.000 0.945 1037 V CB 1.611 33.317 31.823 -0.194 0.000 0.993 1037 V HN 0.350 nan 8.190 nan 0.000 0.464 1038 K N 4.366 124.781 120.400 0.024 0.000 2.389 1038 K HA 0.444 4.762 4.320 -0.004 0.000 0.261 1038 K C -0.528 176.008 176.600 -0.106 0.000 1.014 1038 K CA -0.491 55.693 56.287 -0.173 0.000 0.920 1038 K CB 1.116 33.459 32.500 -0.262 0.000 1.149 1038 K HN 0.809 nan 8.250 nan 0.000 0.444 1039 Q N 5.095 124.858 119.800 -0.062 0.000 2.271 1039 Q HA 0.332 4.670 4.340 -0.004 0.000 0.258 1039 Q C -1.269 174.727 176.000 -0.006 0.000 0.936 1039 Q CA -0.743 55.073 55.803 0.022 0.000 0.909 1039 Q CB 1.048 29.882 28.738 0.159 0.000 1.253 1039 Q HN 0.691 nan 8.270 nan 0.000 0.440 1040 R N 2.836 123.359 120.500 0.037 0.000 2.584 1040 R HA 0.510 4.847 4.340 -0.004 0.000 0.276 1040 R C -2.965 173.383 176.300 0.080 0.000 1.046 1040 R CA -2.117 54.009 56.100 0.045 0.000 0.906 1040 R CB 1.124 31.442 30.300 0.030 0.000 1.215 1040 R HN 0.505 nan 8.270 nan 0.000 0.449 1041 P HA -0.127 nan 4.420 nan 0.000 0.261 1041 P C 0.700 178.046 177.300 0.077 0.000 1.165 1041 P CA 1.824 64.974 63.100 0.082 0.000 0.759 1041 P CB 0.562 32.303 31.700 0.068 0.000 0.772 1042 G N 2.822 111.669 108.800 0.079 0.000 2.284 1042 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.247 1042 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.247 1042 G C 0.388 175.338 174.900 0.083 0.000 1.012 1042 G CA -0.181 44.960 45.100 0.069 0.000 0.618 1042 G HN 0.587 nan 8.290 nan 0.000 0.521 1043 Q N 1.285 121.146 119.800 0.102 0.000 2.819 1043 Q HA 0.452 4.790 4.340 -0.004 0.000 0.392 1043 Q C 1.745 177.842 176.000 0.162 0.000 1.088 1043 Q CA 0.371 56.245 55.803 0.118 0.000 1.062 1043 Q CB 0.256 29.059 28.738 0.107 0.000 1.369 1043 Q HN 0.882 nan 8.270 nan 0.000 0.434 1044 G N 1.905 110.823 108.800 0.197 0.000 3.534 1044 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.278 1044 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.278 1044 G C 0.282 175.369 174.900 0.311 0.000 0.991 1044 G CA 0.852 46.161 45.100 0.349 0.000 0.904 1044 G HN 0.472 nan 8.290 nan 0.000 1.258 1045 L N -0.669 120.669 121.223 0.192 0.000 2.591 1045 L HA 0.455 4.793 4.340 -0.004 0.000 0.257 1045 L C -1.376 175.604 176.870 0.184 0.000 0.935 1045 L CA -0.662 54.144 54.840 -0.056 0.000 0.873 1045 L CB 2.553 44.140 42.059 -0.787 0.000 1.397 1045 L HN 0.469 nan 8.230 nan 0.000 0.414 1046 E N 1.446 121.778 120.200 0.219 0.000 2.199 1046 E HA 0.202 4.549 4.350 -0.004 0.000 0.265 1046 E C -1.636 175.268 176.600 0.507 0.000 0.882 1046 E CA -0.680 55.955 56.400 0.391 0.000 0.759 1046 E CB 2.482 32.401 29.700 0.366 0.000 1.148 1046 E HN 0.393 nan 8.360 nan 0.000 0.412 1047 W N 5.405 126.948 121.300 0.406 0.000 2.304 1047 W HA 0.237 4.895 4.660 -0.004 0.000 0.313 1047 W C -0.114 176.605 176.519 0.334 0.000 1.323 1047 W CA -0.177 57.378 57.345 0.350 0.000 1.223 1047 W CB 0.341 29.982 29.460 0.302 0.000 1.237 1047 W HN 0.647 nan 8.180 nan 0.000 0.535 1048 I N 4.794 125.193 120.570 -0.285 0.000 2.364 1048 I HA 0.299 4.467 4.170 -0.004 0.000 0.241 1048 I C 1.505 177.058 176.117 -0.940 0.000 1.082 1048 I CA 1.071 62.229 61.300 -0.235 0.000 1.401 1048 I CB -0.609 37.222 38.000 -0.280 0.000 1.126 1048 I HN 0.588 nan 8.210 nan 0.000 0.429 1049 G N 0.545 108.490 108.800 -1.426 0.000 2.335 1049 G HA2 0.543 4.501 3.960 -0.004 0.000 0.291 1049 G HA3 0.543 4.501 3.960 -0.004 0.000 0.291 1049 G C -1.603 172.928 174.900 -0.615 0.000 1.261 1049 G CA -0.727 43.508 45.100 -1.441 0.000 0.871 1049 G HN 0.337 nan 8.290 nan 0.000 0.491 1050 R N -1.347 118.993 120.500 -0.267 0.000 2.739 1050 R HA 0.741 5.079 4.340 -0.004 0.000 0.266 1050 R C -1.357 175.092 176.300 0.248 0.000 1.044 1050 R CA -0.872 55.326 56.100 0.163 0.000 0.885 1050 R CB 1.065 31.604 30.300 0.398 0.000 1.260 1050 R HN 0.940 nan 8.270 nan 0.000 0.477 1051 I N 0.145 120.908 120.570 0.321 0.000 4.499 1051 I HA 0.597 4.764 4.170 -0.004 0.000 0.204 1051 I C -2.330 173.846 176.117 0.098 0.000 0.872 1051 I CA -1.909 59.532 61.300 0.234 0.000 1.678 1051 I CB 2.503 40.575 38.000 0.121 0.000 1.189 1051 I HN 0.564 nan 8.210 nan 0.000 0.376 1052 P HA 0.250 nan 4.420 nan 0.000 0.330 1052 P C 0.941 178.127 177.300 -0.189 0.000 0.964 1052 P CA 0.939 63.864 63.100 -0.291 0.000 1.508 1052 P CB 0.433 31.719 31.700 -0.690 0.000 1.013 1053 G N 1.065 109.719 108.800 -0.242 0.000 2.581 1053 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.223 1053 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.223 1053 G C 0.707 175.538 174.900 -0.116 0.000 1.094 1053 G CA 2.179 47.187 45.100 -0.154 0.000 0.736 1053 G HN 0.446 nan 8.290 nan 0.000 0.588 1054 D N -5.128 115.191 120.400 -0.136 0.000 2.042 1054 D HA 0.250 4.887 4.640 -0.004 0.000 0.351 1054 D C 1.446 177.707 176.300 -0.065 0.000 1.053 1054 D CA 0.976 54.923 54.000 -0.088 0.000 0.903 1054 D CB -0.482 40.261 40.800 -0.094 0.000 1.749 1054 D HN 0.712 nan 8.370 nan 0.000 0.537 1055 G N -0.018 108.731 108.800 -0.086 0.000 2.205 1055 G HA2 -0.156 3.801 3.960 -0.004 0.000 0.180 1055 G HA3 -0.156 3.801 3.960 -0.004 0.000 0.180 1055 G C -0.681 174.218 174.900 -0.002 0.000 1.004 1055 G CA -0.147 44.933 45.100 -0.032 0.000 0.670 1055 G HN 0.338 nan 8.290 nan 0.000 0.496 1056 D N 1.371 121.754 120.400 -0.029 0.000 2.382 1056 D HA 0.552 5.190 4.640 -0.004 0.000 0.245 1056 D C 0.612 177.014 176.300 0.170 0.000 1.120 1056 D CA 1.264 55.303 54.000 0.065 0.000 0.890 1056 D CB 1.244 42.088 40.800 0.073 0.000 1.201 1056 D HN 0.556 nan 8.370 nan 0.000 0.433 1057 S N 1.269 117.130 115.700 0.268 0.000 2.579 1057 S HA 0.666 5.134 4.470 -0.004 0.000 0.272 1057 S C -1.169 173.641 174.600 0.349 0.000 1.141 1057 S CA -1.191 57.218 58.200 0.349 0.000 0.843 1057 S CB 1.611 65.005 63.200 0.324 0.000 1.122 1057 S HN 0.343 nan 8.310 nan 0.000 0.468 1058 N N 0.351 119.211 118.700 0.267 0.000 2.225 1058 N HA 0.579 5.317 4.740 -0.004 0.000 0.298 1058 N C -1.835 173.692 175.510 0.028 0.000 1.076 1058 N CA -0.369 52.822 53.050 0.236 0.000 0.792 1058 N CB 1.378 39.988 38.487 0.205 0.000 1.498 1058 N HN 0.635 nan 8.380 nan 0.000 0.474 1059 Y N -0.268 119.995 120.300 -0.061 0.000 2.659 1059 Y HA 0.397 4.944 4.550 -0.005 0.000 0.333 1059 Y C 0.566 176.382 175.900 -0.141 0.000 1.064 1059 Y CA -0.988 57.002 58.100 -0.184 0.000 1.141 1059 Y CB 1.183 39.589 38.460 -0.090 0.000 1.316 1059 Y HN 0.412 nan 8.280 nan 0.000 0.509 1060 N N -0.304 118.393 118.700 -0.004 0.000 2.489 1060 N HA 0.194 4.932 4.740 -0.004 0.000 0.284 1060 N C 0.880 176.413 175.510 0.037 0.000 1.158 1060 N CA 0.432 53.500 53.050 0.030 0.000 0.965 1060 N CB 2.014 40.491 38.487 -0.016 0.000 1.195 1060 N HN 0.905 nan 8.380 nan 0.000 0.506 1061 G N 1.753 110.551 108.800 -0.002 0.000 2.422 1061 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.218 1061 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.218 1061 G C 1.271 176.129 174.900 -0.070 0.000 1.146 1061 G CA 0.639 45.727 45.100 -0.021 0.000 0.769 1061 G HN 0.694 nan 8.290 nan 0.000 0.547 1062 K N -0.315 119.964 120.400 -0.201 0.000 2.288 1062 K HA 0.116 4.434 4.320 -0.004 0.000 0.201 1062 K C 1.169 177.645 176.600 -0.208 0.000 1.048 1062 K CA 0.443 56.555 56.287 -0.292 0.000 0.956 1062 K CB -0.178 32.007 32.500 -0.525 0.000 0.746 1062 K HN 0.439 nan 8.250 nan 0.000 0.461 1063 F N 0.225 120.194 119.950 0.032 0.000 2.639 1063 F HA 0.135 4.660 4.527 -0.003 0.000 0.302 1063 F C 1.567 177.402 175.800 0.057 0.000 1.097 1063 F CA -0.701 57.320 58.000 0.035 0.000 1.294 1063 F CB 0.499 39.504 39.000 0.009 0.000 1.027 1063 F HN 0.067 nan 8.300 nan 0.000 0.550 1064 E N 1.500 121.797 120.200 0.162 0.000 2.070 1064 E HA -0.142 4.206 4.350 -0.004 0.000 0.197 1064 E C 1.609 178.218 176.600 0.015 0.000 1.004 1064 E CA 1.315 57.751 56.400 0.060 0.000 0.805 1064 E CB -0.202 29.501 29.700 0.004 0.000 0.744 1064 E HN 0.244 nan 8.360 nan 0.000 0.451 1065 G N -0.843 107.984 108.800 0.045 0.000 3.818 1065 G HA2 0.409 4.366 3.960 -0.004 0.000 0.338 1065 G HA3 0.409 4.366 3.960 -0.004 0.000 0.338 1065 G C 0.096 175.029 174.900 0.055 0.000 1.318 1065 G CA -0.022 45.090 45.100 0.020 0.000 1.242 1065 G HN 0.100 nan 8.290 nan 0.000 0.493 1066 K N 0.571 121.006 120.400 0.058 0.000 3.156 1066 K HA 0.345 4.662 4.320 -0.004 0.000 0.253 1066 K C 0.799 177.386 176.600 -0.022 0.000 2.437 1066 K CA 0.681 56.992 56.287 0.040 0.000 1.524 1066 K CB -0.311 32.262 32.500 0.122 0.000 2.703 1066 K HN 0.476 nan 8.250 nan 0.000 0.495 1067 A N 1.613 124.427 122.820 -0.011 0.000 2.286 1067 A HA 0.720 5.038 4.320 -0.004 0.000 0.286 1067 A C -0.572 177.042 177.584 0.049 0.000 1.097 1067 A CA -0.271 51.717 52.037 -0.082 0.000 0.821 1067 A CB 0.126 19.009 19.000 -0.194 0.000 1.076 1067 A HN 0.311 nan 8.150 nan 0.000 0.490 1068 I N 2.172 122.727 120.570 -0.025 0.000 2.576 1068 I HA 0.160 4.327 4.170 -0.004 0.000 0.279 1068 I C -1.004 175.100 176.117 -0.021 0.000 1.114 1068 I CA -0.079 61.249 61.300 0.046 0.000 1.076 1068 I CB 1.165 39.144 38.000 -0.035 0.000 1.212 1068 I HN 0.450 nan 8.210 nan 0.000 0.472 1069 L N 4.872 126.126 121.223 0.051 0.000 2.418 1069 L HA 0.345 4.683 4.340 -0.004 0.000 0.274 1069 L C 0.542 177.435 176.870 0.039 0.000 1.135 1069 L CA 0.407 55.200 54.840 -0.078 0.000 0.870 1069 L CB 0.842 42.800 42.059 -0.167 0.000 1.154 1069 L HN 0.577 nan 8.230 nan 0.000 0.462 1070 T N 2.449 117.030 114.554 0.045 0.000 2.900 1070 T HA 0.831 5.178 4.350 -0.004 0.000 0.295 1070 T C -0.914 173.925 174.700 0.232 0.000 1.044 1070 T CA -0.368 61.792 62.100 0.100 0.000 0.995 1070 T CB 1.868 70.756 68.868 0.033 0.000 1.072 1070 T HN 0.713 nan 8.240 nan 0.000 0.473 1071 A N 2.607 125.566 122.820 0.232 0.000 2.556 1071 A HA 0.735 5.053 4.320 -0.004 0.000 0.294 1071 A C -1.444 176.322 177.584 0.303 0.000 1.091 1071 A CA -0.743 51.498 52.037 0.339 0.000 0.704 1071 A CB 2.023 21.191 19.000 0.280 0.000 1.300 1071 A HN 0.833 nan 8.150 nan 0.000 0.406 1072 D N 0.484 121.104 120.400 0.368 0.000 2.420 1072 D HA 0.321 4.959 4.640 -0.004 0.000 0.255 1072 D C 0.649 177.097 176.300 0.247 0.000 1.185 1072 D CA -0.375 53.779 54.000 0.256 0.000 0.904 1072 D CB 0.730 41.668 40.800 0.230 0.000 1.102 1072 D HN 0.427 nan 8.370 nan 0.000 0.534 1073 K N 0.935 121.488 120.400 0.255 0.000 2.228 1073 K HA -0.178 4.140 4.320 -0.004 0.000 0.205 1073 K C 1.738 178.423 176.600 0.142 0.000 1.045 1073 K CA 1.457 57.903 56.287 0.264 0.000 0.931 1073 K CB -0.062 32.540 32.500 0.169 0.000 0.727 1073 K HN 0.467 nan 8.250 nan 0.000 0.458 1074 S N 0.463 116.213 115.700 0.083 0.000 2.436 1074 S HA -0.063 4.405 4.470 -0.004 0.000 0.228 1074 S C 1.597 176.195 174.600 -0.004 0.000 1.014 1074 S CA 0.991 59.215 58.200 0.040 0.000 0.950 1074 S CB 0.025 63.246 63.200 0.035 0.000 0.784 1074 S HN 0.233 nan 8.310 nan 0.000 0.504 1075 S N 0.170 115.847 115.700 -0.037 0.000 2.809 1075 S HA 0.438 4.906 4.470 -0.004 0.000 0.248 1075 S C 0.021 174.448 174.600 -0.287 0.000 1.071 1075 S CA -0.149 57.989 58.200 -0.105 0.000 1.059 1075 S CB -0.367 62.806 63.200 -0.046 0.000 0.923 1075 S HN 0.383 nan 8.310 nan 0.000 0.516 1076 S N 1.370 116.782 115.700 -0.480 0.000 3.254 1076 S HA -0.109 4.359 4.470 -0.004 0.000 0.327 1076 S C -0.086 173.735 174.600 -1.298 0.000 0.892 1076 S CA 0.997 58.336 58.200 -1.436 0.000 1.357 1076 S CB -1.738 60.899 63.200 -0.939 0.000 1.022 1076 S HN 0.843 nan 8.310 nan 0.000 0.524 1077 T N 0.993 115.046 114.554 -0.834 0.000 2.982 1077 T HA 0.707 5.055 4.350 -0.004 0.000 0.321 1077 T C -0.242 174.504 174.700 0.076 0.000 1.229 1077 T CA -0.087 61.809 62.100 -0.340 0.000 1.044 1077 T CB 1.951 70.619 68.868 -0.334 0.000 1.184 1077 T HN 0.771 nan 8.240 nan 0.000 0.477 1078 A N 1.949 124.798 122.820 0.048 0.000 2.322 1078 A HA 0.972 5.289 4.320 -0.004 0.000 0.327 1078 A C -1.856 175.736 177.584 0.012 0.000 1.134 1078 A CA -0.741 51.460 52.037 0.273 0.000 0.831 1078 A CB 1.045 20.370 19.000 0.541 0.000 1.288 1078 A HN 0.783 nan 8.150 nan 0.000 0.472 1079 Y N -0.751 119.662 120.300 0.188 0.000 2.479 1079 Y HA 0.576 5.123 4.550 -0.005 0.000 0.338 1079 Y C -0.175 175.437 175.900 -0.481 0.000 1.055 1079 Y CA -0.429 57.632 58.100 -0.064 0.000 1.023 1079 Y CB 2.317 40.746 38.460 -0.050 0.000 1.287 1079 Y HN 0.834 nan 8.280 nan 0.000 0.447 1080 M N 2.465 121.649 119.600 -0.694 0.000 2.644 1080 M HA 0.585 5.062 4.480 -0.004 0.000 0.316 1080 M C -1.396 174.648 176.300 -0.427 0.000 1.200 1080 M CA -0.287 54.502 55.300 -0.851 0.000 0.944 1080 M CB 2.119 33.895 32.600 -1.373 0.000 1.691 1080 M HN 0.780 nan 8.290 nan 0.000 0.471 1081 Q N 3.259 122.859 119.800 -0.333 0.000 2.345 1081 Q HA 0.767 5.105 4.340 -0.004 0.000 0.275 1081 Q C -2.153 173.724 176.000 -0.205 0.000 1.063 1081 Q CA -0.713 54.955 55.803 -0.226 0.000 0.819 1081 Q CB 2.158 30.802 28.738 -0.157 0.000 1.356 1081 Q HN 0.881 nan 8.270 nan 0.000 0.418 1082 L N 0.661 121.871 121.223 -0.022 0.000 2.940 1082 L HA 0.631 4.969 4.340 -0.004 0.000 0.270 1082 L C -0.940 175.936 176.870 0.010 0.000 1.030 1082 L CA -0.732 54.102 54.840 -0.010 0.000 0.928 1082 L CB 2.616 44.660 42.059 -0.025 0.000 1.506 1082 L HN 0.911 nan 8.230 nan 0.000 0.405 1083 T N -3.928 110.642 114.554 0.027 0.000 2.762 1083 T HA 0.225 4.572 4.350 -0.004 0.000 0.301 1083 T C 0.589 175.315 174.700 0.043 0.000 1.299 1083 T CA 0.078 62.198 62.100 0.033 0.000 1.005 1083 T CB 1.475 70.368 68.868 0.042 0.000 1.377 1083 T HN 0.674 nan 8.240 nan 0.000 0.504 1084 S N -0.036 115.688 115.700 0.041 0.000 2.537 1084 S HA -0.068 4.399 4.470 -0.004 0.000 0.240 1084 S C 1.721 176.357 174.600 0.060 0.000 0.981 1084 S CA 1.019 59.246 58.200 0.045 0.000 0.948 1084 S CB -0.919 62.304 63.200 0.037 0.000 0.759 1084 S HN 0.603 nan 8.310 nan 0.000 0.531 1085 V N 2.398 122.354 119.914 0.069 0.000 2.346 1085 V HA -0.093 4.025 4.120 -0.004 0.000 0.244 1085 V C 2.320 178.484 176.094 0.117 0.000 1.037 1085 V CA 1.699 64.052 62.300 0.088 0.000 1.029 1085 V CB -0.662 31.217 31.823 0.094 0.000 0.663 1085 V HN 0.457 nan 8.190 nan 0.000 0.454 1086 D N 0.497 120.974 120.400 0.129 0.000 2.263 1086 D HA -0.078 4.559 4.640 -0.004 0.000 0.208 1086 D C 1.125 177.559 176.300 0.223 0.000 0.971 1086 D CA 0.661 54.776 54.000 0.192 0.000 0.867 1086 D CB -0.158 40.723 40.800 0.136 0.000 0.929 1086 D HN 0.358 nan 8.370 nan 0.000 0.492 1087 S N 0.853 116.637 115.700 0.140 0.000 2.973 1087 S HA 0.263 4.731 4.470 -0.004 0.000 0.357 1087 S C 0.341 175.025 174.600 0.139 0.000 1.159 1087 S CA -0.097 58.180 58.200 0.129 0.000 1.423 1087 S CB 0.070 63.318 63.200 0.081 0.000 1.115 1087 S HN 0.357 nan 8.310 nan 0.000 0.563 1088 A N 3.507 126.453 122.820 0.211 0.000 2.467 1088 A HA 0.724 5.042 4.320 -0.004 0.000 0.301 1088 A C -0.824 176.836 177.584 0.125 0.000 1.126 1088 A CA -0.723 51.367 52.037 0.088 0.000 0.632 1088 A CB 0.619 19.563 19.000 -0.093 0.000 1.331 1088 A HN 0.415 nan 8.150 nan 0.000 0.482 1089 V N -0.358 119.524 119.914 -0.054 0.000 2.837 1089 V HA 0.587 4.704 4.120 -0.004 0.000 0.310 1089 V C -1.297 174.681 176.094 -0.194 0.000 1.059 1089 V CA -0.052 62.230 62.300 -0.030 0.000 1.004 1089 V CB 1.275 33.033 31.823 -0.109 0.000 1.045 1089 V HN 0.690 nan 8.190 nan 0.000 0.465 1090 Y N 1.940 122.167 120.300 -0.122 0.000 2.344 1090 Y HA 0.541 5.090 4.550 -0.003 0.000 0.328 1090 Y C -0.437 175.425 175.900 -0.062 0.000 1.067 1090 Y CA -0.787 57.321 58.100 0.013 0.000 1.247 1090 Y CB 1.040 39.550 38.460 0.084 0.000 1.113 1090 Y HN 0.423 nan 8.280 nan 0.000 0.465 1091 F N 1.570 121.551 119.950 0.050 0.000 2.370 1091 F HA 0.506 5.031 4.527 -0.003 0.000 0.324 1091 F C 0.623 176.211 175.800 -0.352 0.000 1.116 1091 F CA -0.992 56.961 58.000 -0.079 0.000 1.123 1091 F CB 0.959 39.989 39.000 0.050 0.000 1.238 1091 F HN 0.517 nan 8.300 nan 0.000 0.536 1092 c N 1.187 119.535 118.600 -0.420 0.000 2.816 1092 c HA 0.856 5.424 4.570 -0.004 0.000 0.255 1092 c C -0.031 173.633 174.090 -0.708 0.000 1.141 1092 c CA -1.260 54.477 56.329 -0.988 0.000 1.554 1092 c CB -1.162 40.289 42.510 -1.766 0.000 1.778 1092 c HN 0.902 nan 8.230 nan 0.000 0.429 1093 A N 3.481 125.829 122.820 -0.785 0.000 2.409 1093 A HA 0.615 4.933 4.320 -0.004 0.000 0.267 1093 A C 0.551 177.879 177.584 -0.428 0.000 1.127 1093 A CA -0.261 51.268 52.037 -0.846 0.000 0.795 1093 A CB 0.308 18.213 19.000 -1.825 0.000 1.061 1093 A HN 0.992 nan 8.150 nan 0.000 0.502 1094 R N 2.361 122.728 120.500 -0.222 0.000 2.254 1094 R HA 0.417 4.755 4.340 -0.004 0.000 0.318 1094 R C -0.702 175.590 176.300 -0.013 0.000 1.031 1094 R CA 0.149 56.211 56.100 -0.062 0.000 0.905 1094 R CB 0.735 31.040 30.300 0.009 0.000 1.050 1094 R HN 0.602 nan 8.270 nan 0.000 0.456 1095 S N 2.423 118.151 115.700 0.047 0.000 2.434 1095 S HA 0.460 4.927 4.470 -0.004 0.000 0.318 1095 S C -0.014 174.651 174.600 0.109 0.000 1.062 1095 S CA -0.669 57.547 58.200 0.027 0.000 1.116 1095 S CB 1.483 64.694 63.200 0.017 0.000 0.977 1095 S HN 0.791 nan 8.310 nan 0.000 0.480 1096 G N 3.406 112.233 108.800 0.046 0.000 2.557 1096 G HA2 0.556 4.513 3.960 -0.004 0.000 0.310 1096 G HA3 0.556 4.513 3.960 -0.004 0.000 0.310 1096 G C -0.387 174.523 174.900 0.017 0.000 1.328 1096 G CA -0.978 44.165 45.100 0.070 0.000 0.945 1096 G HN 0.832 nan 8.290 nan 0.000 0.494 1097 L N 2.994 124.239 121.223 0.037 0.000 3.162 1097 L HA -0.134 4.204 4.340 -0.004 0.000 0.673 1097 L C -0.126 176.697 176.870 -0.079 0.000 1.045 1097 L CA 0.448 55.283 54.840 -0.009 0.000 1.297 1097 L CB -1.674 40.373 42.059 -0.018 0.000 1.732 1097 L HN 0.930 nan 8.230 nan 0.000 0.855 1098 L N 1.971 123.158 121.223 -0.060 0.000 1.781 1098 L HA -0.084 4.254 4.340 -0.004 0.000 0.625 1098 L C 1.021 177.844 176.870 -0.078 0.000 1.109 1098 L CA -0.285 54.488 54.840 -0.111 0.000 1.314 1098 L CB 0.058 41.981 42.059 -0.226 0.000 2.192 1098 L HN 0.787 nan 8.230 nan 0.000 1.051 1099 R N 1.326 121.811 120.500 -0.025 0.000 4.647 1099 R HA 0.144 4.482 4.340 -0.004 0.000 0.160 1099 R C -0.324 175.941 176.300 -0.059 0.000 2.111 1099 R CA 0.444 56.523 56.100 -0.036 0.000 1.600 1099 R CB -0.604 29.711 30.300 0.025 0.000 1.317 1099 R HN 0.320 nan 8.270 nan 0.000 0.797 1100 M N 1.149 120.701 119.600 -0.079 0.000 2.151 1100 M HA 0.183 4.661 4.480 -0.004 0.000 0.290 1100 M C -0.449 175.836 176.300 -0.026 0.000 0.965 1100 M CA -0.507 54.758 55.300 -0.058 0.000 0.930 1100 M CB 2.219 34.757 32.600 -0.103 0.000 1.560 1100 M HN 0.164 nan 8.290 nan 0.000 0.438 1101 D N 0.938 121.227 120.400 -0.184 0.000 2.262 1101 D HA -0.022 4.616 4.640 -0.004 0.000 0.212 1101 D C -0.253 176.244 176.300 0.328 0.000 0.964 1101 D CA 0.850 54.811 54.000 -0.065 0.000 0.875 1101 D CB 0.106 40.829 40.800 -0.128 0.000 0.996 1101 D HN 0.536 nan 8.370 nan 0.000 0.497 1102 Y N -0.438 119.981 120.300 0.197 0.000 2.352 1102 Y HA 0.391 4.940 4.550 -0.003 0.000 0.339 1102 Y C -1.103 174.939 175.900 0.236 0.000 0.992 1102 Y CA -1.454 56.785 58.100 0.232 0.000 1.100 1102 Y CB 1.154 39.676 38.460 0.103 0.000 1.192 1102 Y HN -0.210 nan 8.280 nan 0.000 0.458 1103 W N 3.005 124.475 121.300 0.282 0.000 2.689 1103 W HA 0.573 5.231 4.660 -0.003 0.000 0.340 1103 W C 0.410 176.949 176.519 0.033 0.000 1.060 1103 W CA -0.718 56.677 57.345 0.082 0.000 1.218 1103 W CB 1.153 30.623 29.460 0.016 0.000 1.410 1103 W HN 0.651 nan 8.180 nan 0.000 0.528 1104 G N 0.859 109.751 108.800 0.154 0.000 2.418 1104 G HA2 0.138 4.096 3.960 -0.004 0.000 0.276 1104 G HA3 0.138 4.096 3.960 -0.004 0.000 0.276 1104 G C 0.505 175.512 174.900 0.178 0.000 1.442 1104 G CA 0.216 45.334 45.100 0.029 0.000 1.066 1104 G HN 0.621 nan 8.290 nan 0.000 0.553 1105 Q N -2.068 117.748 119.800 0.027 0.000 2.394 1105 Q HA 0.456 4.794 4.340 -0.004 0.000 0.218 1105 Q C 0.939 176.818 176.000 -0.203 0.000 0.907 1105 Q CA 0.422 56.238 55.803 0.022 0.000 0.919 1105 Q CB 0.600 29.323 28.738 -0.024 0.000 1.051 1105 Q HN 1.309 nan 8.270 nan 0.000 0.538 1106 G N -0.113 108.458 108.800 -0.382 0.000 2.354 1106 G HA2 0.083 4.041 3.960 -0.004 0.000 0.582 1106 G HA3 0.083 4.041 3.960 -0.004 0.000 0.582 1106 G C -0.871 173.860 174.900 -0.282 0.000 1.316 1106 G CA -0.381 44.317 45.100 -0.670 0.000 0.995 1106 G HN 0.026 nan 8.290 nan 0.000 0.573 1107 T N 0.311 114.751 114.554 -0.191 0.000 3.446 1107 T HA 0.392 4.740 4.350 -0.004 0.000 0.274 1107 T C 0.205 174.915 174.700 0.017 0.000 0.834 1107 T CA 0.353 62.423 62.100 -0.050 0.000 1.479 1107 T CB 0.787 69.657 68.868 0.003 0.000 0.880 1107 T HN 1.583 nan 8.240 nan 0.000 0.567 1108 S N 2.231 117.927 115.700 -0.006 0.000 3.205 1108 S HA 0.026 4.494 4.470 -0.004 0.000 0.381 1108 S C 0.710 175.337 174.600 0.045 0.000 1.122 1108 S CA -0.121 58.099 58.200 0.032 0.000 1.485 1108 S CB -0.498 62.709 63.200 0.011 0.000 1.058 1108 S HN 0.474 nan 8.310 nan 0.000 0.570 1109 V N 6.591 126.563 119.914 0.096 0.000 2.154 1109 V HA 0.187 4.305 4.120 -0.004 0.000 0.265 1109 V C 1.019 177.151 176.094 0.063 0.000 1.293 1109 V CA -0.463 61.861 62.300 0.039 0.000 1.205 1109 V CB 0.059 31.852 31.823 -0.051 0.000 1.306 1109 V HN 0.869 nan 8.190 nan 0.000 0.479 1110 T N 2.814 117.394 114.554 0.043 0.000 2.913 1110 T HA 0.456 4.804 4.350 -0.004 0.000 0.297 1110 T C -0.358 174.359 174.700 0.027 0.000 1.029 1110 T CA -0.091 62.035 62.100 0.043 0.000 1.104 1110 T CB 1.079 69.967 68.868 0.033 0.000 0.964 1110 T HN 0.248 nan 8.240 nan 0.000 0.532 1111 V N 5.776 125.709 119.914 0.032 0.000 2.407 1111 V HA 0.418 4.535 4.120 -0.004 0.000 0.291 1111 V C 0.745 176.850 176.094 0.019 0.000 1.018 1111 V CA -0.797 61.515 62.300 0.021 0.000 0.842 1111 V CB 1.259 33.097 31.823 0.024 0.000 0.996 1111 V HN 1.183 nan 8.190 nan 0.000 0.426 1112 S N 4.363 120.071 115.700 0.012 0.000 2.618 1112 S HA 0.599 5.067 4.470 -0.004 0.000 0.254 1112 S C 0.602 175.210 174.600 0.012 0.000 1.284 1112 S CA 0.361 58.567 58.200 0.011 0.000 0.975 1112 S CB 0.485 63.689 63.200 0.007 0.000 1.022 1112 S HN 1.209 nan 8.310 nan 0.000 0.571 1113 S N 0.000 115.706 115.700 0.010 0.000 2.498 1113 S HA 0.000 4.468 4.470 -0.004 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