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_H 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 0.000 176.612 176.600 0.020 0.000 0.988 0 K CA 0.000 56.294 56.287 0.013 0.000 0.838 0 K CB 0.000 32.508 32.500 0.013 0.000 1.064 1 D N 1.183 121.599 120.400 0.027 0.000 2.414 1 D HA 0.259 4.897 4.640 -0.002 0.000 0.242 1 D C 0.361 176.687 176.300 0.045 0.000 1.129 1 D CA -0.400 53.626 54.000 0.043 0.000 0.885 1 D CB 0.320 41.158 40.800 0.063 0.000 1.198 1 D HN 0.620 nan 8.370 nan 0.000 0.437 2 I N 1.161 121.759 120.570 0.047 0.000 2.668 2 I HA -0.095 4.073 4.170 -0.002 0.000 0.285 2 I C 0.915 177.062 176.117 0.049 0.000 1.168 2 I CA 0.425 61.749 61.300 0.040 0.000 1.424 2 I CB 0.144 38.163 38.000 0.032 0.000 1.377 2 I HN 0.212 nan 8.210 nan 0.000 0.560 3 Q N 6.436 126.263 119.800 0.044 0.000 2.241 3 Q HA 0.453 4.791 4.340 -0.002 0.000 0.254 3 Q C -0.757 175.272 176.000 0.047 0.000 0.917 3 Q CA -0.699 55.136 55.803 0.053 0.000 0.919 3 Q CB 1.919 30.687 28.738 0.049 0.000 1.237 3 Q HN 0.452 nan 8.270 nan 0.000 0.434 4 M N 1.875 121.510 119.600 0.058 0.000 2.268 4 M HA 0.363 4.842 4.480 -0.002 0.000 0.344 4 M C -0.657 175.678 176.300 0.059 0.000 1.106 4 M CA -0.327 54.999 55.300 0.044 0.000 1.010 4 M CB 1.628 34.249 32.600 0.035 0.000 1.649 4 M HN 0.451 nan 8.290 nan 0.000 0.443 5 T N 3.427 118.011 114.554 0.050 0.000 2.786 5 T HA 0.428 4.776 4.350 -0.002 0.000 0.283 5 T C -0.079 174.655 174.700 0.057 0.000 0.992 5 T CA -0.516 61.616 62.100 0.053 0.000 0.954 5 T CB 1.204 70.101 68.868 0.048 0.000 0.934 5 T HN 0.489 nan 8.240 nan 0.000 0.440 6 Q N 2.296 122.128 119.800 0.054 0.000 2.721 6 Q HA 0.176 4.514 4.340 -0.002 0.000 0.257 6 Q C 1.415 177.442 176.000 0.045 0.000 1.070 6 Q CA -0.389 55.451 55.803 0.062 0.000 0.910 6 Q CB 0.596 29.366 28.738 0.055 0.000 1.163 6 Q HN 0.965 nan 8.270 nan 0.000 0.501 7 T N -2.432 112.149 114.554 0.045 0.000 2.624 7 T HA -0.237 4.111 4.350 -0.002 0.000 0.266 7 T C 1.322 176.036 174.700 0.024 0.000 1.050 7 T CA 1.927 64.046 62.100 0.032 0.000 1.163 7 T CB -0.876 68.010 68.868 0.029 0.000 0.861 7 T HN 0.558 nan 8.240 nan 0.000 0.443 8 T N 1.186 115.755 114.554 0.025 0.000 2.776 8 T HA 0.484 4.833 4.350 -0.002 0.000 0.292 8 T C 1.228 175.935 174.700 0.011 0.000 0.921 8 T CA -0.119 61.989 62.100 0.014 0.000 1.038 8 T CB 0.920 69.793 68.868 0.008 0.000 0.910 8 T HN 0.426 nan 8.240 nan 0.000 0.536 9 S N 2.261 117.965 115.700 0.006 0.000 2.489 9 S HA 0.189 4.658 4.470 -0.002 0.000 0.228 9 S C 0.828 175.425 174.600 -0.005 0.000 0.995 9 S CA -0.057 58.141 58.200 -0.004 0.000 0.934 9 S CB -0.161 63.040 63.200 0.001 0.000 0.771 9 S HN 0.870 nan 8.310 nan 0.000 0.522 10 S N -0.008 115.693 115.700 0.001 0.000 2.578 10 S HA 0.645 5.114 4.470 -0.002 0.000 0.272 10 S C -2.343 172.257 174.600 0.001 0.000 1.145 10 S CA -0.862 57.341 58.200 0.005 0.000 0.835 10 S CB 0.937 64.142 63.200 0.009 0.000 1.104 10 S HN 0.824 nan 8.310 nan 0.000 0.458 11 L N 0.166 121.391 121.223 0.003 0.000 2.724 11 L HA 0.881 5.220 4.340 -0.002 0.000 0.258 11 L C -0.649 176.219 176.870 -0.003 0.000 0.967 11 L CA -0.710 54.127 54.840 -0.006 0.000 0.891 11 L CB 0.983 43.029 42.059 -0.022 0.000 1.456 11 L HN 0.711 nan 8.230 nan 0.000 0.416 12 S N -0.210 115.485 115.700 -0.008 0.000 2.568 12 S HA 1.065 5.533 4.470 -0.002 0.000 0.293 12 S C -0.495 174.094 174.600 -0.018 0.000 1.089 12 S CA -0.184 58.013 58.200 -0.006 0.000 0.945 12 S CB 2.065 65.265 63.200 -0.001 0.000 1.077 12 S HN 2.239 nan 8.310 nan 0.000 0.485 13 A N 1.352 124.161 122.820 -0.019 0.000 2.547 13 A HA 0.681 5.000 4.320 -0.002 0.000 0.298 13 A C -0.089 177.481 177.584 -0.024 0.000 1.062 13 A CA -0.756 51.264 52.037 -0.028 0.000 0.748 13 A CB 0.754 19.726 19.000 -0.046 0.000 1.288 13 A HN 0.850 nan 8.150 nan 0.000 0.396 14 S N 0.856 116.543 115.700 -0.022 0.000 2.589 14 S HA 0.318 4.786 4.470 -0.002 0.000 0.256 14 S C 0.682 175.268 174.600 -0.022 0.000 1.383 14 S CA -0.121 58.069 58.200 -0.018 0.000 0.983 14 S CB -0.001 63.188 63.200 -0.017 0.000 0.908 14 S HN 0.558 nan 8.310 nan 0.000 0.572 15 L N 0.795 122.008 121.223 -0.017 0.000 2.436 15 L HA 0.446 4.785 4.340 -0.002 0.000 0.265 15 L C 1.581 178.436 176.870 -0.025 0.000 1.168 15 L CA 0.191 55.020 54.840 -0.018 0.000 0.815 15 L CB -0.198 41.856 42.059 -0.008 0.000 1.109 15 L HN 1.000 nan 8.230 nan 0.000 0.462 16 G N 0.580 109.362 108.800 -0.031 0.000 2.159 16 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.256 16 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.256 16 G C -0.037 174.835 174.900 -0.048 0.000 0.977 16 G CA -0.250 44.828 45.100 -0.035 0.000 0.652 16 G HN 0.648 nan 8.290 nan 0.000 0.531 17 D N -0.411 119.955 120.400 -0.057 0.000 2.294 17 D HA 0.424 5.063 4.640 -0.002 0.000 0.250 17 D C 0.577 176.819 176.300 -0.097 0.000 1.058 17 D CA -0.445 53.514 54.000 -0.069 0.000 0.950 17 D CB 0.873 41.633 40.800 -0.066 0.000 1.158 17 D HN 0.240 nan 8.370 nan 0.000 0.453 18 R N 1.861 122.298 120.500 -0.105 0.000 2.369 18 R HA 0.289 4.628 4.340 -0.002 0.000 0.310 18 R C -1.076 175.129 176.300 -0.158 0.000 1.141 18 R CA -0.448 55.570 56.100 -0.137 0.000 1.116 18 R CB -0.113 30.116 30.300 -0.117 0.000 1.135 18 R HN 0.142 nan 8.270 nan 0.000 0.529 19 V N 3.152 122.946 119.914 -0.200 0.000 2.775 19 V HA 0.216 4.335 4.120 -0.002 0.000 0.299 19 V C 0.416 176.347 176.094 -0.271 0.000 1.062 19 V CA 0.089 62.258 62.300 -0.218 0.000 1.063 19 V CB 1.655 33.330 31.823 -0.248 0.000 0.994 19 V HN 0.671 nan 8.190 nan 0.000 0.483 20 T N 3.516 117.928 114.554 -0.236 0.000 2.881 20 T HA 0.486 4.834 4.350 -0.002 0.000 0.291 20 T C -0.652 173.907 174.700 -0.234 0.000 0.990 20 T CA -0.316 61.633 62.100 -0.251 0.000 0.976 20 T CB 1.474 70.237 68.868 -0.174 0.000 0.970 20 T HN 0.367 nan 8.240 nan 0.000 0.438 21 V N 3.910 123.630 119.914 -0.323 0.000 2.398 21 V HA 0.659 4.777 4.120 -0.002 0.000 0.286 21 V C 0.240 176.284 176.094 -0.083 0.000 1.026 21 V CA -0.841 61.329 62.300 -0.217 0.000 0.868 21 V CB 1.540 33.176 31.823 -0.312 0.000 0.982 21 V HN 1.003 nan 8.190 nan 0.000 0.443 22 S N 3.884 119.643 115.700 0.098 0.000 2.454 22 S HA 0.639 5.107 4.470 -0.002 0.000 0.306 22 S C -0.488 174.310 174.600 0.329 0.000 1.100 22 S CA -0.624 57.710 58.200 0.224 0.000 1.087 22 S CB 1.473 64.733 63.200 0.100 0.000 1.019 22 S HN 0.763 nan 8.310 nan 0.000 0.480 23 c N 2.528 121.382 118.600 0.424 0.000 2.423 23 c HA 0.849 5.418 4.570 -0.002 0.000 0.378 23 c C -0.379 173.814 174.090 0.170 0.000 1.244 23 c CA -0.557 55.897 56.329 0.208 0.000 1.978 23 c CB 1.265 43.746 42.510 -0.048 0.000 2.252 23 c HN 1.062 nan 8.230 nan 0.000 0.526 24 R N 1.642 122.210 120.500 0.114 0.000 3.146 24 R HA 0.402 4.741 4.340 -0.002 0.000 0.283 24 R C -0.491 175.861 176.300 0.086 0.000 1.375 24 R CA 0.022 56.189 56.100 0.112 0.000 1.029 24 R CB 0.648 30.994 30.300 0.078 0.000 1.375 24 R HN 0.993 nan 8.270 nan 0.000 0.380 25 A N 1.271 124.159 122.820 0.113 0.000 2.364 25 A HA 0.190 4.509 4.320 -0.002 0.000 0.258 25 A C 0.984 178.603 177.584 0.059 0.000 1.131 25 A CA 0.482 52.563 52.037 0.073 0.000 0.800 25 A CB 0.322 19.376 19.000 0.090 0.000 1.086 25 A HN 0.775 nan 8.150 nan 0.000 0.508 26 S N -1.422 114.305 115.700 0.044 0.000 2.602 26 S HA 0.396 4.865 4.470 -0.002 0.000 0.240 26 S C -0.161 174.458 174.600 0.033 0.000 0.992 26 S CA 0.343 58.565 58.200 0.037 0.000 0.971 26 S CB -0.573 62.646 63.200 0.032 0.000 0.855 26 S HN 1.176 nan 8.310 nan 0.000 0.481 27 Q N -0.402 119.421 119.800 0.039 0.000 2.913 27 Q HA 0.142 4.481 4.340 -0.002 0.000 0.213 27 Q C -1.804 174.223 176.000 0.045 0.000 0.981 27 Q CA -0.740 55.083 55.803 0.034 0.000 1.133 27 Q CB -0.702 28.050 28.738 0.023 0.000 1.839 27 Q HN 0.051 nan 8.270 nan 0.000 0.540 28 D N 4.007 124.436 120.400 0.049 0.000 3.988 28 D HA -0.152 4.486 4.640 -0.002 0.000 0.201 28 D C 0.785 177.122 176.300 0.062 0.000 1.147 28 D CA 1.243 55.283 54.000 0.068 0.000 0.749 28 D CB 0.487 41.315 40.800 0.047 0.000 1.190 28 D HN 0.590 nan 8.370 nan 0.000 0.621 29 I N 0.730 121.355 120.570 0.092 0.000 3.875 29 I HA 0.130 4.299 4.170 -0.002 0.000 0.329 29 I C 0.406 176.563 176.117 0.066 0.000 1.295 29 I CA -0.550 60.765 61.300 0.024 0.000 1.129 29 I CB -0.318 37.647 38.000 -0.059 0.000 1.008 29 I HN 0.421 nan 8.210 nan 0.000 0.413 30 R N 2.038 122.616 120.500 0.129 0.000 3.158 30 R HA -0.262 4.077 4.340 -0.002 0.000 0.244 30 R C 0.026 176.432 176.300 0.176 0.000 0.900 30 R CA 0.765 56.964 56.100 0.165 0.000 0.618 30 R CB -3.008 27.384 30.300 0.154 0.000 1.061 30 R HN 0.696 nan 8.270 nan 0.000 0.471 31 N N -2.576 116.164 118.700 0.068 0.000 2.924 31 N HA -0.250 4.489 4.740 -0.002 0.000 0.210 31 N C -0.560 174.577 175.510 -0.621 0.000 0.902 31 N CA 2.153 55.011 53.050 -0.320 0.000 1.061 31 N CB -1.046 37.007 38.487 -0.725 0.000 0.985 31 N HN 0.522 nan 8.380 nan 0.000 0.600 32 Y N 2.184 122.227 120.300 -0.429 0.000 2.525 32 Y HA 0.304 4.852 4.550 -0.002 0.000 0.337 32 Y C 0.838 176.479 175.900 -0.432 0.000 1.248 32 Y CA 0.573 58.492 58.100 -0.301 0.000 1.882 32 Y CB -0.162 38.201 38.460 -0.161 0.000 1.811 32 Y HN 0.182 nan 8.280 nan 0.000 0.434 33 L N 2.988 123.949 121.223 -0.437 0.000 2.445 33 L HA 0.583 4.921 4.340 -0.002 0.000 0.262 33 L C -1.676 174.961 176.870 -0.387 0.000 0.974 33 L CA -0.549 53.972 54.840 -0.532 0.000 0.822 33 L CB 2.231 43.739 42.059 -0.917 0.000 1.339 33 L HN 0.345 nan 8.230 nan 0.000 0.409 34 N N 2.893 121.358 118.700 -0.391 0.000 2.357 34 N HA 0.514 5.253 4.740 -0.002 0.000 0.284 34 N C -1.863 173.400 175.510 -0.411 0.000 1.236 34 N CA -0.297 52.594 53.050 -0.266 0.000 0.774 34 N CB 1.700 40.111 38.487 -0.127 0.000 1.534 34 N HN 0.521 nan 8.380 nan 0.000 0.478 35 W N 0.468 121.615 121.300 -0.256 0.000 2.736 35 W HA 0.534 5.192 4.660 -0.002 0.000 0.335 35 W C -0.799 175.588 176.519 -0.221 0.000 1.059 35 W CA -0.441 56.848 57.345 -0.093 0.000 1.226 35 W CB 1.014 30.505 29.460 0.051 0.000 1.416 35 W HN 0.355 nan 8.180 nan 0.000 0.505 36 Y N 0.824 121.393 120.300 0.449 0.000 2.499 36 Y HA 0.370 4.919 4.550 -0.002 0.000 0.347 36 Y C -0.183 175.778 175.900 0.101 0.000 0.987 36 Y CA -1.481 56.739 58.100 0.200 0.000 1.044 36 Y CB 2.107 40.579 38.460 0.019 0.000 1.245 36 Y HN 0.329 nan 8.280 nan 0.000 0.461 37 Q N 2.640 122.445 119.800 0.008 0.000 2.333 37 Q HA 0.316 4.655 4.340 -0.002 0.000 0.265 37 Q C -1.292 174.532 176.000 -0.293 0.000 0.989 37 Q CA -0.941 54.630 55.803 -0.388 0.000 0.842 37 Q CB 1.577 30.036 28.738 -0.464 0.000 1.262 37 Q HN 0.790 nan 8.270 nan 0.000 0.451 38 Q N 4.526 124.183 119.800 -0.239 0.000 2.421 38 Q HA 0.193 4.532 4.340 -0.002 0.000 0.242 38 Q C -0.613 175.315 176.000 -0.121 0.000 1.024 38 Q CA -0.636 55.047 55.803 -0.199 0.000 0.891 38 Q CB 0.697 29.367 28.738 -0.113 0.000 1.222 38 Q HN 0.415 nan 8.270 nan 0.000 0.483 39 K N 3.604 123.939 120.400 -0.109 0.000 2.323 39 K HA -0.044 4.275 4.320 -0.002 0.000 0.259 39 K C -1.766 174.832 176.600 -0.004 0.000 0.993 39 K CA -0.966 55.294 56.287 -0.045 0.000 0.866 39 K CB -0.083 32.403 32.500 -0.023 0.000 0.997 39 K HN 0.467 nan 8.250 nan 0.000 0.524 40 P HA -0.099 nan 4.420 nan 0.000 0.218 40 P C -0.282 177.041 177.300 0.039 0.000 1.152 40 P CA 1.135 64.254 63.100 0.033 0.000 0.826 40 P CB -0.011 31.709 31.700 0.033 0.000 0.790 41 D N -0.550 119.872 120.400 0.036 0.000 2.948 41 D HA 0.138 4.776 4.640 -0.002 0.000 0.241 41 D C 1.247 177.584 176.300 0.063 0.000 1.198 41 D CA 0.131 54.158 54.000 0.044 0.000 0.926 41 D CB -1.602 39.221 40.800 0.039 0.000 1.151 41 D HN 0.116 nan 8.370 nan 0.000 0.441 42 G N -0.269 108.576 108.800 0.076 0.000 2.327 42 G HA2 -0.386 3.572 3.960 -0.002 0.000 0.297 42 G HA3 -0.386 3.572 3.960 -0.002 0.000 0.297 42 G C 0.656 175.671 174.900 0.191 0.000 0.994 42 G CA 1.120 46.299 45.100 0.132 0.000 0.735 42 G HN 0.677 nan 8.290 nan 0.000 0.518 43 T N -1.640 112.973 114.554 0.099 0.000 2.814 43 T HA 0.600 4.948 4.350 -0.002 0.000 0.284 43 T C -0.085 174.545 174.700 -0.117 0.000 0.998 43 T CA 0.135 62.289 62.100 0.090 0.000 0.935 43 T CB 1.347 70.257 68.868 0.070 0.000 1.167 43 T HN 0.519 nan 8.240 nan 0.000 0.545 44 V N 2.496 122.285 119.914 -0.209 0.000 2.655 44 V HA 0.447 4.566 4.120 -0.002 0.000 0.301 44 V C -0.514 175.334 176.094 -0.408 0.000 1.082 44 V CA -0.872 61.077 62.300 -0.586 0.000 0.899 44 V CB 1.988 32.947 31.823 -1.441 0.000 1.014 44 V HN 0.777 nan 8.190 nan 0.000 0.429 45 K N 3.482 123.724 120.400 -0.263 0.000 2.182 45 K HA 0.533 4.851 4.320 -0.002 0.000 0.262 45 K C -1.113 175.557 176.600 0.117 0.000 0.957 45 K CA -0.706 55.548 56.287 -0.055 0.000 0.842 45 K CB 2.184 34.652 32.500 -0.053 0.000 1.099 45 K HN 0.526 nan 8.250 nan 0.000 0.438 46 F N 4.635 124.627 119.950 0.069 0.000 2.424 46 F HA 0.182 4.707 4.527 -0.002 0.000 0.356 46 F C 0.193 175.996 175.800 0.005 0.000 1.110 46 F CA -0.361 57.725 58.000 0.144 0.000 1.161 46 F CB 0.240 39.369 39.000 0.215 0.000 1.115 46 F HN 0.477 nan 8.300 nan 0.000 0.507 47 L N 5.237 126.239 121.223 -0.369 0.000 2.379 47 L HA 0.350 4.688 4.340 -0.002 0.000 0.190 47 L C -0.018 176.569 176.870 -0.472 0.000 1.111 47 L CA 0.257 54.881 54.840 -0.360 0.000 0.820 47 L CB 0.048 42.058 42.059 -0.082 0.000 1.046 47 L HN 0.370 nan 8.230 nan 0.000 0.485 48 I N -0.747 119.600 120.570 -0.372 0.000 2.608 48 I HA 0.268 4.436 4.170 -0.002 0.000 0.295 48 I C -1.277 174.735 176.117 -0.176 0.000 1.049 48 I CA -0.900 60.262 61.300 -0.229 0.000 1.063 48 I CB 2.106 40.101 38.000 -0.007 0.000 1.248 48 I HN -0.001 nan 8.210 nan 0.000 0.424 49 Y N 3.488 123.671 120.300 -0.194 0.000 2.485 49 Y HA 0.559 5.108 4.550 -0.002 0.000 0.345 49 Y C -0.227 175.705 175.900 0.054 0.000 0.998 49 Y CA -1.750 56.342 58.100 -0.014 0.000 1.059 49 Y CB 0.657 39.233 38.460 0.194 0.000 1.234 49 Y HN 0.591 nan 8.280 nan 0.000 0.461 50 Y N 3.146 123.382 120.300 -0.108 0.000 3.125 50 Y HA -0.339 4.209 4.550 -0.002 0.000 0.200 50 Y C 0.853 176.623 175.900 -0.217 0.000 1.373 50 Y CA 1.486 59.437 58.100 -0.249 0.000 1.180 50 Y CB -1.628 36.654 38.460 -0.298 0.000 1.381 50 Y HN 1.153 nan 8.280 nan 0.000 0.501 51 T N -2.636 111.770 114.554 -0.245 0.000 12.892 51 T HA -0.364 3.984 4.350 -0.002 0.000 0.418 51 T C 0.913 175.628 174.700 0.024 0.000 1.450 51 T CA 2.853 64.906 62.100 -0.078 0.000 2.382 51 T CB -1.700 67.108 68.868 -0.100 0.000 2.816 51 T HN 1.334 nan 8.240 nan 0.000 0.702 52 S N 0.750 116.412 115.700 -0.063 0.000 2.787 52 S HA 0.313 4.782 4.470 -0.002 0.000 0.255 52 S C 0.213 174.725 174.600 -0.146 0.000 1.051 52 S CA -0.673 57.488 58.200 -0.064 0.000 1.124 52 S CB 0.530 63.707 63.200 -0.037 0.000 1.104 52 S HN 0.511 nan 8.310 nan 0.000 0.623 53 R N 1.873 122.191 120.500 -0.304 0.000 2.316 53 R HA 0.368 4.706 4.340 -0.002 0.000 0.314 53 R C -0.521 175.575 176.300 -0.341 0.000 1.069 53 R CA -0.136 55.704 56.100 -0.434 0.000 0.959 53 R CB 0.289 29.985 30.300 -1.007 0.000 0.987 53 R HN 0.400 nan 8.270 nan 0.000 0.446 54 L N 2.867 123.990 121.223 -0.166 0.000 2.331 54 L HA 0.098 4.436 4.340 -0.002 0.000 0.278 54 L C 0.837 177.670 176.870 -0.062 0.000 1.106 54 L CA -0.521 54.248 54.840 -0.119 0.000 0.824 54 L CB 0.936 42.942 42.059 -0.089 0.000 1.142 54 L HN 0.413 nan 8.230 nan 0.000 0.443 55 Q N 6.359 126.085 119.800 -0.124 0.000 2.361 55 Q HA 0.132 4.471 4.340 -0.002 0.000 0.276 55 Q C -2.231 173.728 176.000 -0.068 0.000 1.022 55 Q CA -0.941 54.806 55.803 -0.093 0.000 0.898 55 Q CB 0.601 29.167 28.738 -0.286 0.000 1.246 55 Q HN 0.204 nan 8.270 nan 0.000 0.410 56 P HA 0.080 nan 4.420 nan 0.000 0.268 56 P C 0.212 177.477 177.300 -0.058 0.000 1.205 56 P CA 0.944 64.027 63.100 -0.028 0.000 0.771 56 P CB 0.973 32.672 31.700 -0.002 0.000 0.858 57 G N 1.610 110.370 108.800 -0.067 0.000 2.349 57 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.213 57 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.213 57 G C -0.003 174.820 174.900 -0.128 0.000 1.044 57 G CA -0.048 45.003 45.100 -0.081 0.000 0.633 57 G HN 0.555 nan 8.290 nan 0.000 0.506 58 V N 4.803 124.607 119.914 -0.184 0.000 2.617 58 V HA 0.318 4.437 4.120 -0.002 0.000 0.304 58 V C -0.926 175.027 176.094 -0.234 0.000 1.040 58 V CA -0.122 61.990 62.300 -0.313 0.000 1.149 58 V CB 0.723 32.312 31.823 -0.389 0.000 0.914 58 V HN 0.449 nan 8.190 nan 0.000 0.487 59 P HA 0.076 nan 4.420 nan 0.000 0.266 59 P C 0.950 178.276 177.300 0.043 0.000 1.215 59 P CA 0.049 63.115 63.100 -0.057 0.000 0.763 59 P CB 0.844 32.556 31.700 0.020 0.000 0.806 60 S N 3.938 119.655 115.700 0.027 0.000 2.462 60 S HA -0.283 4.185 4.470 -0.002 0.000 0.251 60 S C 1.429 176.074 174.600 0.076 0.000 1.018 60 S CA 1.403 59.626 58.200 0.038 0.000 0.988 60 S CB -0.959 62.249 63.200 0.014 0.000 0.766 60 S HN 0.699 nan 8.310 nan 0.000 0.504 61 R N -0.596 119.983 120.500 0.132 0.000 2.319 61 R HA 0.322 4.660 4.340 -0.002 0.000 0.204 61 R C -0.166 176.182 176.300 0.080 0.000 0.954 61 R CA -0.095 56.057 56.100 0.087 0.000 1.066 61 R CB -0.337 29.995 30.300 0.053 0.000 0.991 61 R HN 0.349 nan 8.270 nan 0.000 0.486 62 F N 1.417 121.313 119.950 -0.090 0.000 2.403 62 F HA 0.499 5.025 4.527 -0.002 0.000 0.326 62 F C 0.461 176.181 175.800 -0.133 0.000 1.099 62 F CA -0.464 57.462 58.000 -0.124 0.000 1.036 62 F CB 1.560 40.494 39.000 -0.110 0.000 1.336 62 F HN 0.173 nan 8.300 nan 0.000 0.497 63 S N -0.832 114.873 115.700 0.009 0.000 2.744 63 S HA 0.509 4.978 4.470 -0.002 0.000 0.310 63 S C -1.006 173.515 174.600 -0.132 0.000 0.896 63 S CA -0.876 57.290 58.200 -0.057 0.000 0.807 63 S CB 0.020 63.176 63.200 -0.072 0.000 1.007 63 S HN 1.029 nan 8.310 nan 0.000 0.483 64 G N 0.935 109.684 108.800 -0.086 0.000 2.461 64 G HA2 0.807 4.766 3.960 -0.002 0.000 0.329 64 G HA3 0.807 4.766 3.960 -0.002 0.000 0.329 64 G C -0.651 174.250 174.900 0.001 0.000 1.170 64 G CA -0.767 44.298 45.100 -0.058 0.000 0.935 64 G HN 1.123 nan 8.290 nan 0.000 0.492 65 S N -1.988 113.757 115.700 0.074 0.000 2.656 65 S HA 0.920 5.389 4.470 -0.002 0.000 0.273 65 S C 0.086 174.727 174.600 0.069 0.000 1.168 65 S CA 0.221 58.444 58.200 0.039 0.000 0.817 65 S CB 1.622 64.806 63.200 -0.027 0.000 1.146 65 S HN 2.264 nan 8.310 nan 0.000 0.475 66 G N 0.559 109.326 108.800 -0.055 0.000 2.498 66 G HA2 0.377 4.336 3.960 -0.002 0.000 0.651 66 G HA3 0.377 4.336 3.960 -0.002 0.000 0.651 66 G C -0.665 174.057 174.900 -0.296 0.000 1.284 66 G CA 0.025 44.967 45.100 -0.263 0.000 0.950 66 G HN 1.607 nan 8.290 nan 0.000 0.511 67 S N -1.321 114.019 115.700 -0.600 0.000 2.715 67 S HA 0.712 5.181 4.470 -0.002 0.000 0.290 67 S C 0.731 175.111 174.600 -0.366 0.000 1.008 67 S CA 1.320 59.337 58.200 -0.306 0.000 0.850 67 S CB 0.679 63.815 63.200 -0.107 0.000 1.059 67 S HN 3.219 nan 8.310 nan 0.000 0.455 68 G N 2.503 111.244 108.800 -0.099 0.000 2.669 68 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.250 68 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.250 68 G C 0.425 175.342 174.900 0.027 0.000 1.247 68 G CA 0.839 45.911 45.100 -0.047 0.000 0.958 68 G HN 2.108 nan 8.290 nan 0.000 0.559 69 T N -2.014 112.507 114.554 -0.055 0.000 3.339 69 T HA 0.565 4.914 4.350 -0.002 0.000 0.292 69 T C -0.688 174.016 174.700 0.006 0.000 1.012 69 T CA 0.793 62.947 62.100 0.090 0.000 0.937 69 T CB 0.658 69.568 68.868 0.069 0.000 1.164 69 T HN 0.449 nan 8.240 nan 0.000 0.509 70 D N 1.427 121.655 120.400 -0.288 0.000 2.346 70 D HA 0.394 5.032 4.640 -0.002 0.000 0.255 70 D C -1.178 174.918 176.300 -0.341 0.000 1.276 70 D CA -0.340 53.553 54.000 -0.179 0.000 0.941 70 D CB 0.479 41.197 40.800 -0.136 0.000 1.199 70 D HN 0.316 nan 8.370 nan 0.000 0.537 71 Y N 0.389 120.738 120.300 0.083 0.000 2.496 71 Y HA 0.721 5.270 4.550 -0.002 0.000 0.331 71 Y C 0.682 176.779 175.900 0.328 0.000 1.140 71 Y CA -0.970 57.230 58.100 0.167 0.000 1.166 71 Y CB 1.896 40.444 38.460 0.147 0.000 1.249 71 Y HN 0.147 nan 8.280 nan 0.000 0.479 72 S N 1.278 117.246 115.700 0.446 0.000 2.548 72 S HA 0.484 4.953 4.470 -0.002 0.000 0.278 72 S C -1.850 172.602 174.600 -0.247 0.000 1.150 72 S CA -0.870 57.448 58.200 0.197 0.000 0.907 72 S CB 1.287 64.515 63.200 0.046 0.000 1.108 72 S HN 0.598 nan 8.310 nan 0.000 0.459 73 L N 2.345 123.043 121.223 -0.875 0.000 2.350 73 L HA 0.793 5.131 4.340 -0.002 0.000 0.275 73 L C -0.511 175.990 176.870 -0.614 0.000 1.099 73 L CA 0.605 54.856 54.840 -0.981 0.000 0.808 73 L CB 1.170 42.328 42.059 -1.503 0.000 1.149 73 L HN 0.939 nan 8.230 nan 0.000 0.442 74 T N 5.741 120.001 114.554 -0.490 0.000 2.890 74 T HA 0.507 4.856 4.350 -0.002 0.000 0.295 74 T C -0.082 174.337 174.700 -0.468 0.000 0.993 74 T CA -0.140 61.720 62.100 -0.401 0.000 0.979 74 T CB 0.627 69.335 68.868 -0.267 0.000 0.967 74 T HN 0.451 nan 8.240 nan 0.000 0.441 75 I N 3.700 123.951 120.570 -0.531 0.000 2.316 75 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 75 I C 0.221 176.117 176.117 -0.368 0.000 1.107 75 I CA -0.878 60.048 61.300 -0.624 0.000 1.219 75 I CB 0.107 37.664 38.000 -0.740 0.000 1.455 75 I HN 0.514 nan 8.210 nan 0.000 0.498 76 N N 6.767 125.305 118.700 -0.270 0.000 2.407 76 N HA -0.070 4.669 4.740 -0.002 0.000 0.250 76 N C 0.297 175.726 175.510 -0.135 0.000 1.236 76 N CA 0.336 53.287 53.050 -0.166 0.000 0.879 76 N CB 0.289 38.707 38.487 -0.115 0.000 1.088 76 N HN 0.659 nan 8.380 nan 0.000 0.450 77 N N 0.091 118.730 118.700 -0.102 0.000 2.717 77 N HA -0.255 4.483 4.740 -0.002 0.000 0.298 77 N C -0.159 175.307 175.510 -0.072 0.000 1.128 77 N CA 0.051 53.056 53.050 -0.074 0.000 0.778 77 N CB -0.822 37.636 38.487 -0.048 0.000 0.972 77 N HN 0.437 nan 8.380 nan 0.000 0.573 78 L N 0.345 121.514 121.223 -0.090 0.000 2.498 78 L HA 0.003 4.342 4.340 -0.002 0.000 0.293 78 L C 0.590 177.443 176.870 -0.028 0.000 1.271 78 L CA 1.017 55.810 54.840 -0.078 0.000 0.831 78 L CB 0.025 42.036 42.059 -0.079 0.000 1.091 78 L HN 0.590 nan 8.230 nan 0.000 0.535 79 E N 0.909 121.110 120.200 0.001 0.000 2.321 79 E HA 0.089 4.438 4.350 -0.002 0.000 0.278 79 E C -0.210 176.416 176.600 0.042 0.000 0.902 79 E CA -0.599 55.817 56.400 0.026 0.000 0.758 79 E CB 1.767 31.494 29.700 0.045 0.000 1.213 79 E HN 0.585 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 -0.274 4.064 4.340 -0.002 0.000 0.215 80 Q C 0.782 176.815 176.000 0.055 0.000 1.002 80 Q CA 2.509 58.335 55.803 0.038 0.000 0.910 80 Q CB -0.078 28.678 28.738 0.029 0.000 0.939 80 Q HN 0.617 nan 8.270 nan 0.000 0.416 81 E N -1.283 118.955 120.200 0.064 0.000 2.296 81 E HA 0.023 4.372 4.350 -0.002 0.000 0.196 81 E C -0.150 176.524 176.600 0.123 0.000 1.143 81 E CA 0.352 56.797 56.400 0.075 0.000 1.145 81 E CB 0.277 30.012 29.700 0.059 0.000 1.215 81 E HN 0.332 nan 8.360 nan 0.000 0.447 82 D N 0.302 120.792 120.400 0.150 0.000 2.498 82 D HA 0.087 4.725 4.640 -0.002 0.000 0.223 82 D C 0.589 177.039 176.300 0.251 0.000 1.125 82 D CA -0.247 53.907 54.000 0.256 0.000 0.835 82 D CB 0.630 41.560 40.800 0.216 0.000 1.086 82 D HN 0.155 nan 8.370 nan 0.000 0.510 83 I N 1.545 122.206 120.570 0.152 0.000 3.094 83 I HA 0.286 4.454 4.170 -0.002 0.000 0.291 83 I C 1.497 177.691 176.117 0.128 0.000 1.250 83 I CA 1.087 62.469 61.300 0.136 0.000 1.401 83 I CB -0.309 37.739 38.000 0.081 0.000 1.343 83 I HN 0.140 nan 8.210 nan 0.000 0.599 84 G N 4.228 113.103 108.800 0.124 0.000 2.357 84 G HA2 0.148 4.107 3.960 -0.002 0.000 0.289 84 G HA3 0.148 4.107 3.960 -0.002 0.000 0.289 84 G C -1.185 173.759 174.900 0.073 0.000 1.302 84 G CA -0.796 44.324 45.100 0.034 0.000 0.936 84 G HN 0.602 nan 8.290 nan 0.000 0.513 85 T N 0.976 115.538 114.554 0.014 0.000 2.791 85 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 85 T C -1.130 173.623 174.700 0.088 0.000 0.999 85 T CA -0.109 62.050 62.100 0.098 0.000 0.952 85 T CB 0.911 69.853 68.868 0.124 0.000 0.938 85 T HN 0.411 nan 8.240 nan 0.000 0.444 86 Y N 2.516 122.896 120.300 0.132 0.000 2.313 86 Y HA 0.574 5.123 4.550 -0.002 0.000 0.332 86 Y C -0.055 176.001 175.900 0.260 0.000 1.071 86 Y CA -1.124 57.150 58.100 0.289 0.000 1.169 86 Y CB 0.490 39.099 38.460 0.249 0.000 1.192 86 Y HN 0.521 nan 8.280 nan 0.000 0.487 87 F N 1.265 121.460 119.950 0.408 0.000 2.557 87 F HA 0.657 5.183 4.527 -0.002 0.000 0.336 87 F C -0.237 175.797 175.800 0.390 0.000 1.058 87 F CA -1.682 56.537 58.000 0.365 0.000 0.988 87 F CB 1.490 40.668 39.000 0.298 0.000 1.275 87 F HN 0.498 nan 8.300 nan 0.000 0.488 88 c N 1.046 119.831 118.600 0.309 0.000 2.919 88 c HA 0.455 5.024 4.570 -0.002 0.000 0.337 88 c C -0.841 173.169 174.090 -0.134 0.000 1.039 88 c CA -0.921 55.231 56.329 -0.295 0.000 1.373 88 c CB 0.281 42.076 42.510 -1.192 0.000 1.843 88 c HN 0.818 nan 8.230 nan 0.000 0.493 89 Q N 3.083 122.860 119.800 -0.037 0.000 2.267 89 Q HA 0.449 4.787 4.340 -0.002 0.000 0.255 89 Q C 0.052 175.815 176.000 -0.395 0.000 0.923 89 Q CA 0.313 55.901 55.803 -0.359 0.000 0.925 89 Q CB 1.496 29.669 28.738 -0.941 0.000 1.195 89 Q HN 0.936 nan 8.270 nan 0.000 0.417 90 Q N 2.018 121.601 119.800 -0.362 0.000 2.308 90 Q HA 0.618 4.957 4.340 -0.002 0.000 0.207 90 Q C 0.142 175.874 176.000 -0.446 0.000 1.035 90 Q CA -0.050 55.542 55.803 -0.351 0.000 1.008 90 Q CB 0.608 29.213 28.738 -0.223 0.000 1.168 90 Q HN 0.701 nan 8.270 nan 0.000 0.565 91 G N -0.552 107.987 108.800 -0.436 0.000 5.542 91 G HA2 0.012 3.971 3.960 -0.002 0.000 0.207 91 G HA3 0.012 3.971 3.960 -0.002 0.000 0.207 91 G C -0.155 174.462 174.900 -0.471 0.000 0.764 91 G CA 0.126 44.716 45.100 -0.850 0.000 0.692 91 G HN 0.582 nan 8.290 nan 0.000 0.330 92 N N 0.260 118.852 118.700 -0.179 0.000 2.319 92 N HA 0.068 4.806 4.740 -0.002 0.000 0.189 92 N C 0.503 176.001 175.510 -0.021 0.000 1.042 92 N CA 1.161 54.085 53.050 -0.210 0.000 0.879 92 N CB 0.572 38.953 38.487 -0.175 0.000 1.052 92 N HN -0.010 nan 8.380 nan 0.000 0.446 93 T N 3.526 118.133 114.554 0.089 0.000 2.842 93 T HA 0.379 4.728 4.350 -0.002 0.000 0.308 93 T C -2.784 172.001 174.700 0.141 0.000 1.041 93 T CA -1.336 60.824 62.100 0.099 0.000 0.964 93 T CB 1.830 70.709 68.868 0.019 0.000 0.972 93 T HN 0.202 nan 8.240 nan 0.000 0.460 94 P HA 0.157 nan 4.420 nan 0.000 0.269 94 P C -2.604 174.608 177.300 -0.147 0.000 1.217 94 P CA -1.154 61.698 63.100 -0.414 0.000 0.783 94 P CB -0.231 30.863 31.700 -1.009 0.000 0.898 95 P HA 0.056 nan 4.420 nan 0.000 0.276 95 P C -0.178 177.141 177.300 0.031 0.000 1.230 95 P CA -0.174 62.874 63.100 -0.086 0.000 0.776 95 P CB 0.423 32.269 31.700 0.244 0.000 0.888 96 W N 1.928 123.054 121.300 -0.290 0.000 2.209 96 W HA 0.215 4.873 4.660 -0.002 0.000 0.344 96 W C 0.448 176.920 176.519 -0.079 0.000 1.285 96 W CA -0.463 56.693 57.345 -0.316 0.000 1.267 96 W CB 0.233 29.346 29.460 -0.578 0.000 1.167 96 W HN 0.305 nan 8.180 nan 0.000 0.574 97 T N 0.151 114.778 114.554 0.122 0.000 2.971 97 T HA 0.479 4.827 4.350 -0.002 0.000 0.304 97 T C -0.852 173.905 174.700 0.095 0.000 1.038 97 T CA -1.059 61.159 62.100 0.197 0.000 1.007 97 T CB 0.876 69.850 68.868 0.176 0.000 1.055 97 T HN 0.105 nan 8.240 nan 0.000 0.451 98 F N 1.124 121.194 119.950 0.198 0.000 2.375 98 F HA 0.737 5.262 4.527 -0.002 0.000 0.317 98 F C 1.577 177.481 175.800 0.173 0.000 1.124 98 F CA -0.353 57.771 58.000 0.206 0.000 1.050 98 F CB 0.301 39.484 39.000 0.306 0.000 1.314 98 F HN 0.895 nan 8.300 nan 0.000 0.511 99 G N -0.340 108.683 108.800 0.373 0.000 2.580 99 G HA2 0.394 4.352 3.960 -0.002 0.000 0.225 99 G HA3 0.394 4.352 3.960 -0.002 0.000 0.225 99 G C 0.837 175.852 174.900 0.192 0.000 1.521 99 G CA -0.098 45.118 45.100 0.194 0.000 1.068 99 G HN 0.887 nan 8.290 nan 0.000 0.564 100 G N -1.961 106.859 108.800 0.033 0.000 3.228 100 G HA2 0.539 4.498 3.960 -0.002 0.000 0.245 100 G HA3 0.539 4.498 3.960 -0.002 0.000 0.245 100 G C 0.705 175.404 174.900 -0.334 0.000 1.051 100 G CA 0.824 45.899 45.100 -0.042 0.000 0.809 100 G HN 1.943 nan 8.290 nan 0.000 0.531 101 G N -0.542 107.946 108.800 -0.521 0.000 2.767 101 G HA2 0.070 4.028 3.960 -0.002 0.000 0.686 101 G HA3 0.070 4.028 3.960 -0.002 0.000 0.686 101 G C -0.393 174.357 174.900 -0.251 0.000 1.213 101 G CA -0.242 44.404 45.100 -0.757 0.000 0.803 101 G HN 0.634 nan 8.290 nan 0.000 0.603 102 T N 2.463 116.963 114.554 -0.089 0.000 3.250 102 T HA 0.344 4.692 4.350 -0.002 0.000 0.391 102 T C 0.548 175.280 174.700 0.053 0.000 1.502 102 T CA -0.461 61.644 62.100 0.008 0.000 1.320 102 T CB 0.743 69.644 68.868 0.054 0.000 1.102 102 T HN 0.765 nan 8.240 nan 0.000 0.610 103 K N 3.169 123.582 120.400 0.021 0.000 2.405 103 K HA 0.079 4.398 4.320 -0.002 0.000 0.276 103 K C -0.236 176.406 176.600 0.071 0.000 1.099 103 K CA -0.315 56.007 56.287 0.058 0.000 1.120 103 K CB 0.088 32.609 32.500 0.036 0.000 0.877 103 K HN 0.298 nan 8.250 nan 0.000 0.472 104 L N 4.548 125.841 121.223 0.118 0.000 2.275 104 L HA 0.294 4.633 4.340 -0.002 0.000 0.288 104 L C -0.219 176.695 176.870 0.073 0.000 1.046 104 L CA 0.402 55.295 54.840 0.089 0.000 0.805 104 L CB 1.272 43.412 42.059 0.134 0.000 1.193 104 L HN 0.811 nan 8.230 nan 0.000 0.426 105 E N 3.741 123.966 120.200 0.041 0.000 3.371 105 E HA 0.557 4.906 4.350 -0.002 0.000 0.263 105 E C -1.154 175.460 176.600 0.024 0.000 0.652 105 E CA -0.812 55.609 56.400 0.034 0.000 1.779 105 E CB 1.099 30.814 29.700 0.026 0.000 1.956 105 E HN 0.402 nan 8.360 nan 0.000 0.401 106 I N 1.268 121.848 120.570 0.016 0.000 2.602 106 I HA 0.121 4.289 4.170 -0.002 0.000 0.274 106 I C -0.246 175.874 176.117 0.006 0.000 1.191 106 I CA -0.395 60.911 61.300 0.010 0.000 1.068 106 I CB 0.706 38.714 38.000 0.014 0.000 1.274 106 I HN 0.485 nan 8.210 nan 0.000 0.485 107 K N 3.095 123.496 120.400 0.000 0.000 2.619 107 K HA 0.350 4.669 4.320 -0.002 0.000 0.278 107 K C 0.733 177.334 176.600 0.001 0.000 0.969 107 K CA 1.229 57.516 56.287 -0.001 0.000 1.042 107 K CB -0.232 32.264 32.500 -0.005 0.000 0.845 107 K HN 0.803 nan 8.250 nan 0.000 0.497 108 R N -0.266 120.235 120.500 0.002 0.000 2.580 108 R HA 0.787 5.126 4.340 -0.002 0.000 0.267 108 R C 1.077 177.378 176.300 0.001 0.000 1.125 108 R CA 0.308 56.410 56.100 0.003 0.000 1.188 108 R CB 0.532 30.834 30.300 0.004 0.000 1.155 108 R HN 2.223 nan 8.270 nan 0.000 0.586 1002 V N -3.910 116.025 119.914 0.036 0.000 0.363 1002 V HA 0.335 4.454 4.120 -0.002 0.000 0.093 1002 V C 2.437 178.405 176.094 -0.210 0.000 2.808 1002 V CA 2.913 65.180 62.300 -0.055 0.000 3.849 1002 V CB -2.168 29.619 31.823 -0.059 0.000 1.095 1002 V HN 2.679 nan 8.190 nan 0.000 1.154 1003 Q N -0.017 119.683 119.800 -0.166 0.000 2.103 1003 Q HA -0.353 3.985 4.340 -0.002 0.000 0.296 1003 Q C 1.117 176.917 176.000 -0.335 0.000 2.494 1003 Q CA 3.210 58.865 55.803 -0.247 0.000 0.607 1003 Q CB -1.621 26.994 28.738 -0.206 0.000 0.921 1003 Q HN 1.994 nan 8.270 nan 0.000 0.683 1004 L N 1.857 122.751 121.223 -0.550 0.000 2.295 1004 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 1004 L C 0.227 176.935 176.870 -0.269 0.000 1.079 1004 L CA -0.245 54.371 54.840 -0.372 0.000 0.830 1004 L CB 1.442 43.266 42.059 -0.392 0.000 1.200 1004 L HN 0.711 nan 8.230 nan 0.000 0.438 1005 Q N 3.678 123.357 119.800 -0.202 0.000 2.372 1005 Q HA 0.276 4.615 4.340 -0.002 0.000 0.259 1005 Q C -0.624 175.292 176.000 -0.140 0.000 0.993 1005 Q CA -0.249 55.465 55.803 -0.149 0.000 0.854 1005 Q CB 1.247 29.909 28.738 -0.126 0.000 1.231 1005 Q HN 0.496 nan 8.270 nan 0.000 0.462 1006 Q N 0.914 120.640 119.800 -0.123 0.000 2.272 1006 Q HA 0.372 4.711 4.340 -0.002 0.000 0.192 1006 Q C 0.229 176.187 176.000 -0.070 0.000 1.059 1006 Q CA -0.123 55.614 55.803 -0.110 0.000 1.084 1006 Q CB 0.944 29.611 28.738 -0.118 0.000 1.139 1006 Q HN 0.859 nan 8.270 nan 0.000 0.593 1007 S N -1.009 114.669 115.700 -0.037 0.000 2.484 1007 S HA 0.454 4.923 4.470 -0.002 0.000 0.256 1007 S C 0.295 174.880 174.600 -0.024 0.000 1.223 1007 S CA -0.244 57.944 58.200 -0.020 0.000 1.002 1007 S CB 0.317 63.524 63.200 0.011 0.000 1.043 1007 S HN 0.655 nan 8.310 nan 0.000 0.517 1008 G N 0.302 109.093 108.800 -0.015 0.000 2.471 1008 G HA2 0.605 4.564 3.960 -0.002 0.000 0.332 1008 G HA3 0.605 4.564 3.960 -0.002 0.000 0.332 1008 G C -2.877 172.012 174.900 -0.018 0.000 1.176 1008 G CA -2.036 43.053 45.100 -0.018 0.000 0.949 1008 G HN 0.667 nan 8.290 nan 0.000 0.488 1009 P HA 0.118 nan 4.420 nan 0.000 0.267 1009 P C -0.601 176.690 177.300 -0.015 0.000 1.209 1009 P CA 0.315 63.406 63.100 -0.015 0.000 0.763 1009 P CB 1.317 33.011 31.700 -0.011 0.000 0.816 1010 E N 2.212 122.399 120.200 -0.020 0.000 2.227 1010 E HA 0.515 4.863 4.350 -0.002 0.000 0.268 1010 E C -0.620 175.968 176.600 -0.019 0.000 0.990 1010 E CA -0.918 55.466 56.400 -0.027 0.000 0.856 1010 E CB 1.700 31.370 29.700 -0.050 0.000 1.159 1010 E HN 0.310 nan 8.360 nan 0.000 0.401 1011 L N 1.801 123.013 121.223 -0.019 0.000 2.491 1011 L HA 0.310 4.649 4.340 -0.002 0.000 0.267 1011 L C -1.476 175.384 176.870 -0.016 0.000 0.971 1011 L CA -0.609 54.224 54.840 -0.012 0.000 0.857 1011 L CB 1.553 43.609 42.059 -0.006 0.000 1.226 1011 L HN 0.254 nan 8.230 nan 0.000 0.408 1012 V N 3.003 122.907 119.914 -0.017 0.000 2.960 1012 V HA 0.547 4.666 4.120 -0.002 0.000 0.315 1012 V C -0.138 175.948 176.094 -0.013 0.000 1.087 1012 V CA -1.127 61.161 62.300 -0.021 0.000 0.982 1012 V CB 2.070 33.873 31.823 -0.033 0.000 1.039 1012 V HN 0.632 nan 8.190 nan 0.000 0.437 1013 K N 2.452 122.843 120.400 -0.014 0.000 2.297 1013 K HA 0.345 4.664 4.320 -0.002 0.000 0.286 1013 K C -2.524 174.071 176.600 -0.009 0.000 1.053 1013 K CA -1.747 54.534 56.287 -0.009 0.000 0.940 1013 K CB 0.797 33.291 32.500 -0.009 0.000 1.019 1013 K HN 0.388 nan 8.250 nan 0.000 0.475 1014 P HA -0.128 nan 4.420 nan 0.000 0.238 1014 P C 0.033 177.330 177.300 -0.004 0.000 1.090 1014 P CA 1.215 64.315 63.100 -0.001 0.000 0.944 1014 P CB 0.101 31.804 31.700 0.005 0.000 0.881 1015 G N 1.758 110.553 108.800 -0.009 0.000 2.273 1015 G HA2 0.086 4.044 3.960 -0.002 0.000 0.162 1015 G HA3 0.086 4.044 3.960 -0.002 0.000 0.162 1015 G C 0.106 174.994 174.900 -0.020 0.000 1.006 1015 G CA -0.096 44.996 45.100 -0.012 0.000 0.704 1015 G HN 0.789 nan 8.290 nan 0.000 0.487 1016 A N 0.099 122.904 122.820 -0.026 0.000 2.330 1016 A HA 0.918 5.237 4.320 -0.002 0.000 0.329 1016 A C 0.410 177.965 177.584 -0.048 0.000 1.135 1016 A CA 0.305 52.322 52.037 -0.034 0.000 0.817 1016 A CB 1.344 20.325 19.000 -0.032 0.000 1.269 1016 A HN 0.857 nan 8.150 nan 0.000 0.469 1017 S N -0.748 114.919 115.700 -0.056 0.000 2.672 1017 S HA 0.669 5.138 4.470 -0.002 0.000 0.276 1017 S C 0.006 174.556 174.600 -0.083 0.000 1.207 1017 S CA -0.149 58.006 58.200 -0.075 0.000 1.002 1017 S CB 1.291 64.447 63.200 -0.074 0.000 0.998 1017 S HN 1.535 nan 8.310 nan 0.000 0.542 1018 V N -0.734 119.114 119.914 -0.110 0.000 3.159 1018 V HA 0.751 4.870 4.120 -0.002 0.000 0.308 1018 V C -1.129 174.890 176.094 -0.126 0.000 1.190 1018 V CA -1.082 61.151 62.300 -0.111 0.000 1.037 1018 V CB 1.949 33.692 31.823 -0.133 0.000 1.060 1018 V HN 0.797 nan 8.190 nan 0.000 0.437 1019 K N 2.320 122.667 120.400 -0.088 0.000 2.626 1019 K HA 0.624 4.943 4.320 -0.002 0.000 0.223 1019 K C -1.028 175.582 176.600 0.016 0.000 0.992 1019 K CA -0.502 55.753 56.287 -0.053 0.000 1.024 1019 K CB 0.911 33.394 32.500 -0.029 0.000 1.225 1019 K HN 0.789 nan 8.250 nan 0.000 0.498 1020 I N 2.302 122.842 120.570 -0.050 0.000 2.638 1020 I HA 0.101 4.270 4.170 -0.002 0.000 0.286 1020 I C 0.140 176.341 176.117 0.140 0.000 1.088 1020 I CA -0.136 61.184 61.300 0.035 0.000 1.397 1020 I CB 1.409 39.431 38.000 0.038 0.000 1.414 1020 I HN 0.540 nan 8.210 nan 0.000 0.566 1021 S N 4.180 119.958 115.700 0.130 0.000 2.561 1021 S HA 0.380 4.848 4.470 -0.002 0.000 0.303 1021 S C -0.819 173.762 174.600 -0.032 0.000 1.110 1021 S CA -0.841 57.318 58.200 -0.068 0.000 1.034 1021 S CB 1.423 64.479 63.200 -0.239 0.000 1.010 1021 S HN 0.677 nan 8.310 nan 0.000 0.482 1022 c N 3.277 121.860 118.600 -0.027 0.000 2.285 1022 c HA 0.718 5.287 4.570 -0.002 0.000 0.335 1022 c C 0.042 174.017 174.090 -0.191 0.000 1.267 1022 c CA -0.364 55.875 56.329 -0.150 0.000 1.762 1022 c CB -0.209 42.159 42.510 -0.236 0.000 2.365 1022 c HN 0.976 nan 8.230 nan 0.000 0.527 1023 K N 4.734 125.014 120.400 -0.201 0.000 2.484 1023 K HA 0.238 4.557 4.320 -0.002 0.000 0.226 1023 K C -0.142 176.323 176.600 -0.225 0.000 1.031 1023 K CA -0.096 56.053 56.287 -0.229 0.000 1.026 1023 K CB -0.005 32.381 32.500 -0.189 0.000 1.412 1023 K HN 0.814 nan 8.250 nan 0.000 0.492 1024 D N 1.374 121.626 120.400 -0.246 0.000 2.425 1024 D HA -0.035 4.603 4.640 -0.002 0.000 0.247 1024 D C 0.148 176.315 176.300 -0.221 0.000 1.147 1024 D CA 0.404 54.296 54.000 -0.180 0.000 0.879 1024 D CB 1.126 41.931 40.800 0.008 0.000 1.179 1024 D HN 0.597 nan 8.370 nan 0.000 0.456 1025 S N 1.936 117.529 115.700 -0.179 0.000 2.540 1025 S HA 0.244 4.712 4.470 -0.002 0.000 0.222 1025 S C 1.159 175.621 174.600 -0.231 0.000 1.008 1025 S CA -0.027 58.063 58.200 -0.183 0.000 0.939 1025 S CB 0.469 63.573 63.200 -0.160 0.000 0.865 1025 S HN 0.454 nan 8.310 nan 0.000 0.499 1026 G N 0.632 109.315 108.800 -0.194 0.000 2.479 1026 G HA2 0.347 4.306 3.960 -0.002 0.000 0.275 1026 G HA3 0.347 4.306 3.960 -0.002 0.000 0.275 1026 G C 0.101 174.829 174.900 -0.287 0.000 1.421 1026 G CA -0.217 44.714 45.100 -0.282 0.000 1.059 1026 G HN 0.418 nan 8.290 nan 0.000 0.535 1027 Y N -0.726 119.620 120.300 0.076 0.000 2.535 1027 Y HA 0.385 4.933 4.550 -0.002 0.000 0.266 1027 Y C 2.135 178.093 175.900 0.098 0.000 1.088 1027 Y CA 0.149 58.291 58.100 0.070 0.000 1.285 1027 Y CB 0.525 39.017 38.460 0.053 0.000 1.166 1027 Y HN 0.395 nan 8.280 nan 0.000 0.525 1028 A N 0.401 123.363 122.820 0.237 0.000 3.015 1028 A HA 0.218 4.537 4.320 -0.002 0.000 0.293 1028 A C 0.093 177.793 177.584 0.193 0.000 1.572 1028 A CA -0.180 51.964 52.037 0.179 0.000 1.274 1028 A CB -1.019 18.061 19.000 0.133 0.000 1.156 1028 A HN 0.517 nan 8.150 nan 0.000 0.562 1029 F N 1.967 121.942 119.950 0.041 0.000 2.387 1029 F HA 0.079 4.604 4.527 -0.002 0.000 0.278 1029 F C 1.408 177.206 175.800 -0.004 0.000 1.010 1029 F CA 0.991 59.001 58.000 0.016 0.000 1.236 1029 F CB 0.165 39.173 39.000 0.014 0.000 1.137 1029 F HN 0.497 nan 8.300 nan 0.000 0.604 1030 N N 0.523 119.257 118.700 0.056 0.000 2.567 1030 N HA -0.048 4.691 4.740 -0.002 0.000 0.195 1030 N C 0.683 176.124 175.510 -0.115 0.000 1.242 1030 N CA 1.035 54.035 53.050 -0.084 0.000 0.884 1030 N CB -0.345 38.172 38.487 0.051 0.000 1.007 1030 N HN 0.351 nan 8.380 nan 0.000 0.450 1031 S N -2.073 113.573 115.700 -0.090 0.000 2.819 1031 S HA 0.315 4.783 4.470 -0.002 0.000 0.249 1031 S C 0.202 174.750 174.600 -0.087 0.000 1.030 1031 S CA -0.558 57.595 58.200 -0.077 0.000 1.052 1031 S CB 0.772 63.969 63.200 -0.006 0.000 1.017 1031 S HN -0.050 nan 8.310 nan 0.000 0.576 1032 S N 0.858 116.475 115.700 -0.138 0.000 2.546 1032 S HA 0.522 4.991 4.470 -0.002 0.000 0.272 1032 S C -0.843 173.677 174.600 -0.132 0.000 1.140 1032 S CA -0.993 57.166 58.200 -0.068 0.000 0.920 1032 S CB 0.703 63.916 63.200 0.022 0.000 1.083 1032 S HN 0.475 nan 8.310 nan 0.000 0.476 1033 W N 2.151 123.406 121.300 -0.074 0.000 1.496 1033 W HA 0.358 5.017 4.660 -0.002 0.000 0.315 1033 W C 0.554 177.016 176.519 -0.095 0.000 1.474 1033 W CA 0.301 57.607 57.345 -0.066 0.000 1.776 1033 W CB 0.209 29.675 29.460 0.010 0.000 1.518 1033 W HN 0.458 nan 8.180 nan 0.000 0.822 1034 M N 1.627 121.427 119.600 0.335 0.000 2.457 1034 M HA 0.226 4.705 4.480 -0.002 0.000 0.186 1034 M C -1.766 174.671 176.300 0.228 0.000 0.962 1034 M CA -0.319 55.075 55.300 0.157 0.000 0.909 1034 M CB 0.129 32.791 32.600 0.103 0.000 2.798 1034 M HN 0.217 nan 8.290 nan 0.000 0.412 1035 N N 2.317 121.101 118.700 0.140 0.000 2.509 1035 N HA 0.514 5.253 4.740 -0.002 0.000 0.287 1035 N C -1.560 173.956 175.510 0.009 0.000 1.121 1035 N CA 0.086 53.293 53.050 0.262 0.000 0.977 1035 N CB 1.066 39.796 38.487 0.405 0.000 1.167 1035 N HN 0.627 nan 8.380 nan 0.000 0.476 1036 W N 0.937 122.174 121.300 -0.106 0.000 2.424 1036 W HA 0.402 5.060 4.660 -0.002 0.000 0.318 1036 W C -0.503 175.938 176.519 -0.130 0.000 1.016 1036 W CA -0.538 56.722 57.345 -0.141 0.000 1.268 1036 W CB 0.929 30.293 29.460 -0.160 0.000 1.297 1036 W HN 0.015 nan 8.180 nan 0.000 0.428 1037 V N 3.796 123.719 119.914 0.014 0.000 2.539 1037 V HA 0.370 4.489 4.120 -0.002 0.000 0.292 1037 V C 0.041 176.175 176.094 0.068 0.000 1.045 1037 V CA -1.319 61.000 62.300 0.032 0.000 0.945 1037 V CB 1.663 33.368 31.823 -0.197 0.000 0.993 1037 V HN 0.358 nan 8.190 nan 0.000 0.464 1038 K N 4.382 124.788 120.400 0.010 0.000 2.404 1038 K HA 0.421 4.740 4.320 -0.002 0.000 0.257 1038 K C -0.443 176.086 176.600 -0.118 0.000 1.026 1038 K CA -0.477 55.691 56.287 -0.198 0.000 0.951 1038 K CB 1.014 33.338 32.500 -0.293 0.000 1.203 1038 K HN 0.801 nan 8.250 nan 0.000 0.446 1039 Q N 5.120 124.886 119.800 -0.056 0.000 2.257 1039 Q HA 0.274 4.613 4.340 -0.002 0.000 0.255 1039 Q C -1.202 174.795 176.000 -0.004 0.000 0.920 1039 Q CA -0.663 55.160 55.803 0.033 0.000 0.927 1039 Q CB 0.925 29.782 28.738 0.198 0.000 1.229 1039 Q HN 0.681 nan 8.270 nan 0.000 0.433 1040 R N 3.076 123.600 120.500 0.039 0.000 2.548 1040 R HA 0.496 4.834 4.340 -0.002 0.000 0.280 1040 R C -2.954 173.393 176.300 0.079 0.000 1.061 1040 R CA -2.119 54.007 56.100 0.044 0.000 0.915 1040 R CB 1.086 31.403 30.300 0.028 0.000 1.210 1040 R HN 0.505 nan 8.270 nan 0.000 0.442 1041 P HA -0.137 nan 4.420 nan 0.000 0.261 1041 P C 0.698 178.044 177.300 0.077 0.000 1.165 1041 P CA 1.871 65.020 63.100 0.082 0.000 0.759 1041 P CB 0.564 32.305 31.700 0.067 0.000 0.772 1042 G N 2.849 111.697 108.800 0.079 0.000 2.284 1042 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.247 1042 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.247 1042 G C 0.367 175.317 174.900 0.084 0.000 1.012 1042 G CA -0.221 44.921 45.100 0.070 0.000 0.618 1042 G HN 0.584 nan 8.290 nan 0.000 0.521 1043 Q N 1.480 121.341 119.800 0.102 0.000 2.923 1043 Q HA 0.456 4.795 4.340 -0.002 0.000 0.363 1043 Q C 1.736 177.834 176.000 0.163 0.000 1.159 1043 Q CA 0.372 56.246 55.803 0.119 0.000 1.073 1043 Q CB 0.237 29.039 28.738 0.108 0.000 1.364 1043 Q HN 0.862 nan 8.270 nan 0.000 0.466 1044 G N 1.878 110.796 108.800 0.196 0.000 3.760 1044 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.272 1044 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.272 1044 G C 0.288 175.380 174.900 0.320 0.000 0.944 1044 G CA 0.838 46.144 45.100 0.342 0.000 0.841 1044 G HN 0.475 nan 8.290 nan 0.000 1.355 1045 L N -0.766 120.580 121.223 0.205 0.000 2.556 1045 L HA 0.501 4.840 4.340 -0.002 0.000 0.257 1045 L C -1.331 175.654 176.870 0.191 0.000 0.955 1045 L CA -0.671 54.147 54.840 -0.037 0.000 0.850 1045 L CB 2.601 44.214 42.059 -0.745 0.000 1.398 1045 L HN 0.456 nan 8.230 nan 0.000 0.412 1046 E N 1.254 121.585 120.200 0.218 0.000 2.224 1046 E HA 0.195 4.544 4.350 -0.002 0.000 0.265 1046 E C -1.709 175.189 176.600 0.496 0.000 0.878 1046 E CA -0.661 55.971 56.400 0.387 0.000 0.759 1046 E CB 2.521 32.438 29.700 0.362 0.000 1.164 1046 E HN 0.393 nan 8.360 nan 0.000 0.414 1047 W N 5.437 126.979 121.300 0.403 0.000 2.304 1047 W HA 0.241 4.900 4.660 -0.002 0.000 0.313 1047 W C -0.104 176.616 176.519 0.336 0.000 1.323 1047 W CA -0.155 57.397 57.345 0.346 0.000 1.223 1047 W CB 0.359 30.001 29.460 0.303 0.000 1.237 1047 W HN 0.648 nan 8.180 nan 0.000 0.535 1048 I N 4.731 125.112 120.570 -0.316 0.000 2.364 1048 I HA 0.307 4.476 4.170 -0.002 0.000 0.241 1048 I C 1.493 177.027 176.117 -0.971 0.000 1.082 1048 I CA 1.041 62.196 61.300 -0.242 0.000 1.401 1048 I CB -0.619 37.210 38.000 -0.286 0.000 1.126 1048 I HN 0.585 nan 8.210 nan 0.000 0.429 1049 G N 0.550 108.464 108.800 -1.475 0.000 2.348 1049 G HA2 0.548 4.507 3.960 -0.002 0.000 0.296 1049 G HA3 0.548 4.507 3.960 -0.002 0.000 0.296 1049 G C -1.599 172.953 174.900 -0.580 0.000 1.258 1049 G CA -0.716 43.502 45.100 -1.470 0.000 0.868 1049 G HN 0.340 nan 8.290 nan 0.000 0.488 1050 R N -1.364 118.991 120.500 -0.240 0.000 2.753 1050 R HA 0.746 5.085 4.340 -0.002 0.000 0.272 1050 R C -1.365 175.085 176.300 0.250 0.000 1.034 1050 R CA -0.873 55.336 56.100 0.181 0.000 0.869 1050 R CB 1.061 31.613 30.300 0.421 0.000 1.264 1050 R HN 0.943 nan 8.270 nan 0.000 0.481 1051 I N -0.007 120.764 120.570 0.336 0.000 4.425 1051 I HA 0.583 4.751 4.170 -0.002 0.000 0.215 1051 I C -2.338 173.845 176.117 0.111 0.000 0.887 1051 I CA -1.893 59.555 61.300 0.247 0.000 1.645 1051 I CB 2.482 40.557 38.000 0.125 0.000 1.175 1051 I HN 0.559 nan 8.210 nan 0.000 0.375 1052 P HA 0.250 nan 4.420 nan 0.000 0.239 1052 P C 0.966 178.159 177.300 -0.179 0.000 0.996 1052 P CA 0.972 63.912 63.100 -0.268 0.000 1.182 1052 P CB 0.434 31.759 31.700 -0.625 0.000 0.924 1053 G N 1.099 109.757 108.800 -0.236 0.000 2.581 1053 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.223 1053 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.223 1053 G C 0.754 175.586 174.900 -0.113 0.000 1.094 1053 G CA 2.212 47.221 45.100 -0.151 0.000 0.736 1053 G HN 0.446 nan 8.290 nan 0.000 0.588 1054 D N -5.034 115.284 120.400 -0.136 0.000 2.042 1054 D HA 0.266 4.904 4.640 -0.002 0.000 0.351 1054 D C 1.465 177.728 176.300 -0.062 0.000 1.053 1054 D CA 0.995 54.943 54.000 -0.087 0.000 0.903 1054 D CB -0.439 40.304 40.800 -0.094 0.000 1.749 1054 D HN 0.711 nan 8.370 nan 0.000 0.537 1055 G N -0.026 108.725 108.800 -0.082 0.000 2.205 1055 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.180 1055 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.180 1055 G C -0.677 174.225 174.900 0.003 0.000 1.004 1055 G CA -0.146 44.938 45.100 -0.028 0.000 0.670 1055 G HN 0.336 nan 8.290 nan 0.000 0.496 1056 D N 1.342 121.728 120.400 -0.023 0.000 2.372 1056 D HA 0.551 5.189 4.640 -0.002 0.000 0.243 1056 D C 0.627 177.033 176.300 0.176 0.000 1.121 1056 D CA 1.273 55.316 54.000 0.071 0.000 0.898 1056 D CB 1.266 42.113 40.800 0.078 0.000 1.202 1056 D HN 0.587 nan 8.370 nan 0.000 0.428 1057 S N 1.184 117.049 115.700 0.275 0.000 2.579 1057 S HA 0.652 5.120 4.470 -0.002 0.000 0.272 1057 S C -1.189 173.623 174.600 0.354 0.000 1.141 1057 S CA -1.183 57.229 58.200 0.353 0.000 0.843 1057 S CB 1.620 65.013 63.200 0.321 0.000 1.122 1057 S HN 0.344 nan 8.310 nan 0.000 0.468 1058 N N 0.364 119.226 118.700 0.271 0.000 2.225 1058 N HA 0.576 5.315 4.740 -0.002 0.000 0.298 1058 N C -1.847 173.699 175.510 0.061 0.000 1.076 1058 N CA -0.349 52.852 53.050 0.252 0.000 0.792 1058 N CB 1.474 40.094 38.487 0.222 0.000 1.498 1058 N HN 0.637 nan 8.380 nan 0.000 0.474 1059 Y N -0.269 120.005 120.300 -0.043 0.000 2.659 1059 Y HA 0.386 4.935 4.550 -0.002 0.000 0.333 1059 Y C 0.557 176.377 175.900 -0.134 0.000 1.064 1059 Y CA -0.990 57.004 58.100 -0.177 0.000 1.141 1059 Y CB 1.165 39.572 38.460 -0.090 0.000 1.316 1059 Y HN 0.408 nan 8.280 nan 0.000 0.509 1060 N N -0.241 118.453 118.700 -0.009 0.000 2.492 1060 N HA 0.191 4.929 4.740 -0.002 0.000 0.289 1060 N C 0.893 176.420 175.510 0.029 0.000 1.133 1060 N CA 0.462 53.525 53.050 0.022 0.000 0.961 1060 N CB 2.007 40.474 38.487 -0.033 0.000 1.186 1060 N HN 0.907 nan 8.380 nan 0.000 0.493 1061 G N 2.025 110.819 108.800 -0.009 0.000 2.418 1061 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 1061 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 1061 G C 1.266 176.121 174.900 -0.075 0.000 1.158 1061 G CA 0.687 45.771 45.100 -0.027 0.000 0.771 1061 G HN 0.704 nan 8.290 nan 0.000 0.545 1062 K N -0.272 120.004 120.400 -0.206 0.000 2.217 1062 K HA 0.091 4.409 4.320 -0.002 0.000 0.202 1062 K C 1.286 177.763 176.600 -0.204 0.000 1.051 1062 K CA 0.521 56.635 56.287 -0.289 0.000 0.952 1062 K CB -0.204 31.994 32.500 -0.504 0.000 0.736 1062 K HN 0.447 nan 8.250 nan 0.000 0.453 1063 F N 0.301 120.268 119.950 0.028 0.000 2.641 1063 F HA 0.123 4.649 4.527 -0.002 0.000 0.302 1063 F C 1.615 177.447 175.800 0.054 0.000 1.098 1063 F CA -0.688 57.331 58.000 0.031 0.000 1.318 1063 F CB 0.464 39.466 39.000 0.004 0.000 1.035 1063 F HN 0.081 nan 8.300 nan 0.000 0.551 1064 E N 1.446 121.738 120.200 0.153 0.000 2.070 1064 E HA -0.145 4.203 4.350 -0.002 0.000 0.197 1064 E C 1.733 178.336 176.600 0.006 0.000 1.004 1064 E CA 1.344 57.773 56.400 0.049 0.000 0.805 1064 E CB -0.214 29.485 29.700 -0.002 0.000 0.744 1064 E HN 0.244 nan 8.360 nan 0.000 0.451 1065 G N -0.862 107.962 108.800 0.040 0.000 4.477 1065 G HA2 0.359 4.317 3.960 -0.002 0.000 0.319 1065 G HA3 0.359 4.317 3.960 -0.002 0.000 0.319 1065 G C 0.207 175.136 174.900 0.049 0.000 1.391 1065 G CA -0.039 45.071 45.100 0.016 0.000 1.261 1065 G HN 0.091 nan 8.290 nan 0.000 0.556 1066 K N 0.182 120.618 120.400 0.060 0.000 3.183 1066 K HA 0.402 4.720 4.320 -0.002 0.000 0.233 1066 K C 0.894 177.482 176.600 -0.020 0.000 2.202 1066 K CA 0.661 56.972 56.287 0.040 0.000 1.490 1066 K CB -0.176 32.393 32.500 0.116 0.000 2.493 1066 K HN 0.346 nan 8.250 nan 0.000 0.551 1067 A N 1.599 124.414 122.820 -0.007 0.000 2.302 1067 A HA 0.689 5.008 4.320 -0.002 0.000 0.285 1067 A C -0.564 177.052 177.584 0.052 0.000 1.105 1067 A CA -0.234 51.757 52.037 -0.077 0.000 0.816 1067 A CB 0.090 18.977 19.000 -0.187 0.000 1.067 1067 A HN 0.326 nan 8.150 nan 0.000 0.489 1068 I N 2.304 122.860 120.570 -0.024 0.000 2.560 1068 I HA 0.159 4.328 4.170 -0.002 0.000 0.278 1068 I C -0.973 175.134 176.117 -0.016 0.000 1.089 1068 I CA -0.075 61.253 61.300 0.047 0.000 1.086 1068 I CB 1.137 39.117 38.000 -0.034 0.000 1.202 1068 I HN 0.460 nan 8.210 nan 0.000 0.471 1069 L N 4.838 126.096 121.223 0.058 0.000 2.418 1069 L HA 0.344 4.683 4.340 -0.002 0.000 0.274 1069 L C 0.521 177.412 176.870 0.036 0.000 1.135 1069 L CA 0.409 55.203 54.840 -0.077 0.000 0.870 1069 L CB 0.890 42.846 42.059 -0.173 0.000 1.154 1069 L HN 0.559 nan 8.230 nan 0.000 0.462 1070 T N 2.513 117.090 114.554 0.039 0.000 2.912 1070 T HA 0.818 5.167 4.350 -0.002 0.000 0.299 1070 T C -0.929 173.907 174.700 0.226 0.000 1.052 1070 T CA -0.361 61.794 62.100 0.092 0.000 0.996 1070 T CB 1.790 70.668 68.868 0.017 0.000 1.070 1070 T HN 0.715 nan 8.240 nan 0.000 0.465 1071 A N 2.743 125.700 122.820 0.228 0.000 2.515 1071 A HA 0.755 5.073 4.320 -0.002 0.000 0.296 1071 A C -1.403 176.363 177.584 0.303 0.000 1.094 1071 A CA -0.748 51.496 52.037 0.345 0.000 0.718 1071 A CB 2.016 21.192 19.000 0.293 0.000 1.307 1071 A HN 0.840 nan 8.150 nan 0.000 0.408 1072 D N 0.341 120.962 120.400 0.370 0.000 2.420 1072 D HA 0.325 4.964 4.640 -0.002 0.000 0.255 1072 D C 0.656 177.099 176.300 0.238 0.000 1.185 1072 D CA -0.393 53.756 54.000 0.250 0.000 0.904 1072 D CB 0.750 41.679 40.800 0.214 0.000 1.102 1072 D HN 0.424 nan 8.370 nan 0.000 0.534 1073 K N 0.976 121.527 120.400 0.251 0.000 2.173 1073 K HA -0.187 4.131 4.320 -0.002 0.000 0.207 1073 K C 1.791 178.470 176.600 0.131 0.000 1.046 1073 K CA 1.551 57.992 56.287 0.256 0.000 0.929 1073 K CB -0.103 32.499 32.500 0.169 0.000 0.720 1073 K HN 0.495 nan 8.250 nan 0.000 0.453 1074 S N 0.596 116.343 115.700 0.078 0.000 2.406 1074 S HA -0.078 4.391 4.470 -0.002 0.000 0.228 1074 S C 1.690 176.286 174.600 -0.006 0.000 1.020 1074 S CA 1.158 59.380 58.200 0.036 0.000 0.965 1074 S CB -0.053 63.166 63.200 0.032 0.000 0.798 1074 S HN 0.256 nan 8.310 nan 0.000 0.488 1075 S N 0.095 115.772 115.700 -0.038 0.000 2.741 1075 S HA 0.436 4.905 4.470 -0.002 0.000 0.247 1075 S C 0.083 174.513 174.600 -0.283 0.000 1.050 1075 S CA -0.126 58.012 58.200 -0.102 0.000 1.025 1075 S CB -0.348 62.826 63.200 -0.042 0.000 0.897 1075 S HN 0.397 nan 8.310 nan 0.000 0.508 1076 S N 1.351 116.763 115.700 -0.480 0.000 3.242 1076 S HA -0.112 4.356 4.470 -0.002 0.000 0.357 1076 S C -0.088 173.764 174.600 -1.246 0.000 0.897 1076 S CA 0.957 58.336 58.200 -1.369 0.000 1.349 1076 S CB -1.808 60.876 63.200 -0.860 0.000 0.981 1076 S HN 0.825 nan 8.310 nan 0.000 0.558 1077 T N 0.969 115.017 114.554 -0.843 0.000 2.982 1077 T HA 0.728 5.077 4.350 -0.002 0.000 0.321 1077 T C -0.255 174.518 174.700 0.122 0.000 1.229 1077 T CA -0.083 61.830 62.100 -0.312 0.000 1.044 1077 T CB 2.004 70.710 68.868 -0.271 0.000 1.184 1077 T HN 0.768 nan 8.240 nan 0.000 0.477 1078 A N 1.900 124.766 122.820 0.077 0.000 2.354 1078 A HA 0.961 5.279 4.320 -0.002 0.000 0.321 1078 A C -1.907 175.708 177.584 0.051 0.000 1.125 1078 A CA -0.745 51.478 52.037 0.310 0.000 0.799 1078 A CB 1.080 20.420 19.000 0.567 0.000 1.293 1078 A HN 0.774 nan 8.150 nan 0.000 0.452 1079 Y N -0.594 119.806 120.300 0.167 0.000 2.479 1079 Y HA 0.580 5.128 4.550 -0.002 0.000 0.338 1079 Y C -0.151 175.445 175.900 -0.507 0.000 1.055 1079 Y CA -0.457 57.588 58.100 -0.092 0.000 1.023 1079 Y CB 2.309 40.732 38.460 -0.062 0.000 1.287 1079 Y HN 0.844 nan 8.280 nan 0.000 0.447 1080 M N 2.503 121.671 119.600 -0.720 0.000 2.598 1080 M HA 0.589 5.068 4.480 -0.002 0.000 0.317 1080 M C -1.374 174.672 176.300 -0.423 0.000 1.201 1080 M CA -0.246 54.545 55.300 -0.848 0.000 0.971 1080 M CB 2.080 33.886 32.600 -1.325 0.000 1.657 1080 M HN 0.777 nan 8.290 nan 0.000 0.470 1081 Q N 3.238 122.841 119.800 -0.330 0.000 2.345 1081 Q HA 0.766 5.105 4.340 -0.002 0.000 0.275 1081 Q C -2.148 173.728 176.000 -0.206 0.000 1.063 1081 Q CA -0.731 54.937 55.803 -0.224 0.000 0.819 1081 Q CB 2.199 30.844 28.738 -0.155 0.000 1.356 1081 Q HN 0.887 nan 8.270 nan 0.000 0.418 1082 L N 0.649 121.859 121.223 -0.022 0.000 2.940 1082 L HA 0.620 4.959 4.340 -0.002 0.000 0.270 1082 L C -0.967 175.908 176.870 0.008 0.000 1.030 1082 L CA -0.753 54.081 54.840 -0.011 0.000 0.928 1082 L CB 2.609 44.653 42.059 -0.025 0.000 1.506 1082 L HN 0.904 nan 8.230 nan 0.000 0.405 1083 T N -3.861 110.708 114.554 0.025 0.000 2.792 1083 T HA 0.224 4.573 4.350 -0.002 0.000 0.303 1083 T C 0.601 175.326 174.700 0.041 0.000 1.310 1083 T CA 0.059 62.178 62.100 0.032 0.000 1.007 1083 T CB 1.550 70.442 68.868 0.040 0.000 1.335 1083 T HN 0.683 nan 8.240 nan 0.000 0.504 1084 S N 0.016 115.739 115.700 0.038 0.000 2.528 1084 S HA -0.073 4.396 4.470 -0.002 0.000 0.244 1084 S C 1.651 176.285 174.600 0.057 0.000 0.982 1084 S CA 0.993 59.219 58.200 0.042 0.000 0.953 1084 S CB -0.907 62.315 63.200 0.035 0.000 0.754 1084 S HN 0.601 nan 8.310 nan 0.000 0.529 1085 V N 2.079 122.033 119.914 0.066 0.000 2.446 1085 V HA -0.064 4.054 4.120 -0.002 0.000 0.244 1085 V C 2.278 178.440 176.094 0.112 0.000 1.039 1085 V CA 1.570 63.921 62.300 0.085 0.000 1.045 1085 V CB -0.567 31.310 31.823 0.090 0.000 0.681 1085 V HN 0.457 nan 8.190 nan 0.000 0.459 1086 D N 0.471 120.944 120.400 0.122 0.000 2.263 1086 D HA -0.066 4.572 4.640 -0.002 0.000 0.208 1086 D C 1.136 177.564 176.300 0.212 0.000 0.971 1086 D CA 0.596 54.706 54.000 0.182 0.000 0.867 1086 D CB -0.144 40.734 40.800 0.129 0.000 0.929 1086 D HN 0.352 nan 8.370 nan 0.000 0.492 1087 S N 0.905 116.685 115.700 0.133 0.000 2.973 1087 S HA 0.265 4.733 4.470 -0.002 0.000 0.357 1087 S C 0.354 175.031 174.600 0.128 0.000 1.159 1087 S CA -0.085 58.188 58.200 0.121 0.000 1.423 1087 S CB 0.045 63.291 63.200 0.076 0.000 1.115 1087 S HN 0.356 nan 8.310 nan 0.000 0.563 1088 A N 3.524 126.458 122.820 0.190 0.000 2.506 1088 A HA 0.746 5.064 4.320 -0.002 0.000 0.305 1088 A C -0.826 176.817 177.584 0.097 0.000 1.166 1088 A CA -0.715 51.364 52.037 0.069 0.000 0.638 1088 A CB 0.622 19.566 19.000 -0.094 0.000 1.336 1088 A HN 0.420 nan 8.150 nan 0.000 0.493 1089 V N -0.492 119.379 119.914 -0.071 0.000 2.973 1089 V HA 0.610 4.728 4.120 -0.002 0.000 0.314 1089 V C -1.347 174.617 176.094 -0.217 0.000 1.066 1089 V CA -0.125 62.142 62.300 -0.054 0.000 1.021 1089 V CB 1.383 33.118 31.823 -0.146 0.000 1.076 1089 V HN 0.694 nan 8.190 nan 0.000 0.462 1090 Y N 1.617 121.817 120.300 -0.167 0.000 2.344 1090 Y HA 0.542 5.091 4.550 -0.002 0.000 0.328 1090 Y C -0.428 175.404 175.900 -0.114 0.000 1.067 1090 Y CA -0.822 57.259 58.100 -0.033 0.000 1.247 1090 Y CB 1.027 39.525 38.460 0.062 0.000 1.113 1090 Y HN 0.417 nan 8.280 nan 0.000 0.465 1091 F N 1.611 121.584 119.950 0.039 0.000 2.370 1091 F HA 0.492 5.018 4.527 -0.002 0.000 0.324 1091 F C 0.655 176.237 175.800 -0.363 0.000 1.116 1091 F CA -0.916 57.031 58.000 -0.088 0.000 1.123 1091 F CB 0.917 39.940 39.000 0.038 0.000 1.238 1091 F HN 0.519 nan 8.300 nan 0.000 0.536 1092 c N 1.209 119.557 118.600 -0.419 0.000 2.816 1092 c HA 0.859 5.427 4.570 -0.002 0.000 0.255 1092 c C -0.103 173.560 174.090 -0.711 0.000 1.141 1092 c CA -1.211 54.527 56.329 -0.986 0.000 1.554 1092 c CB -1.085 40.367 42.510 -1.763 0.000 1.778 1092 c HN 0.909 nan 8.230 nan 0.000 0.429 1093 A N 3.905 126.243 122.820 -0.803 0.000 2.354 1093 A HA 0.642 4.961 4.320 -0.002 0.000 0.281 1093 A C 0.546 177.877 177.584 -0.422 0.000 1.174 1093 A CA -0.310 51.213 52.037 -0.857 0.000 0.828 1093 A CB 0.327 18.201 19.000 -1.876 0.000 1.099 1093 A HN 1.000 nan 8.150 nan 0.000 0.516 1094 R N 2.267 122.640 120.500 -0.211 0.000 2.297 1094 R HA 0.433 4.772 4.340 -0.002 0.000 0.308 1094 R C -0.736 175.559 176.300 -0.008 0.000 1.029 1094 R CA 0.158 56.225 56.100 -0.055 0.000 0.929 1094 R CB 0.763 31.071 30.300 0.013 0.000 1.046 1094 R HN 0.593 nan 8.270 nan 0.000 0.461 1095 S N 2.236 117.968 115.700 0.054 0.000 2.474 1095 S HA 0.461 4.930 4.470 -0.002 0.000 0.320 1095 S C -0.057 174.609 174.600 0.110 0.000 1.067 1095 S CA -0.685 57.532 58.200 0.028 0.000 1.127 1095 S CB 1.493 64.700 63.200 0.010 0.000 0.971 1095 S HN 0.803 nan 8.310 nan 0.000 0.472 1096 G N 3.400 112.230 108.800 0.049 0.000 2.557 1096 G HA2 0.560 4.519 3.960 -0.002 0.000 0.310 1096 G HA3 0.560 4.519 3.960 -0.002 0.000 0.310 1096 G C -0.422 174.490 174.900 0.020 0.000 1.328 1096 G CA -0.948 44.196 45.100 0.072 0.000 0.945 1096 G HN 0.835 nan 8.290 nan 0.000 0.494 1097 L N 3.052 124.298 121.223 0.038 0.000 3.000 1097 L HA -0.129 4.210 4.340 -0.002 0.000 0.682 1097 L C -0.121 176.703 176.870 -0.078 0.000 1.047 1097 L CA 0.402 55.237 54.840 -0.009 0.000 1.334 1097 L CB -1.704 40.344 42.059 -0.018 0.000 1.859 1097 L HN 0.944 nan 8.230 nan 0.000 0.890 1098 L N 2.035 123.224 121.223 -0.058 0.000 1.110 1098 L HA -0.087 4.252 4.340 -0.002 0.000 0.640 1098 L C 1.035 177.861 176.870 -0.074 0.000 1.089 1098 L CA -0.267 54.508 54.840 -0.108 0.000 1.341 1098 L CB 0.061 41.987 42.059 -0.221 0.000 2.218 1098 L HN 0.793 nan 8.230 nan 0.000 1.058 1099 R N 1.458 121.945 120.500 -0.022 0.000 4.768 1099 R HA 0.132 4.470 4.340 -0.002 0.000 0.168 1099 R C -0.285 175.982 176.300 -0.056 0.000 2.300 1099 R CA 0.465 56.546 56.100 -0.032 0.000 1.786 1099 R CB -0.586 29.731 30.300 0.029 0.000 1.241 1099 R HN 0.327 nan 8.270 nan 0.000 0.761 1100 M N 1.165 120.717 119.600 -0.081 0.000 2.151 1100 M HA 0.172 4.651 4.480 -0.002 0.000 0.290 1100 M C -0.439 175.845 176.300 -0.028 0.000 0.965 1100 M CA -0.479 54.793 55.300 -0.047 0.000 0.930 1100 M CB 2.228 34.792 32.600 -0.061 0.000 1.560 1100 M HN 0.175 nan 8.290 nan 0.000 0.438 1101 D N 0.943 121.237 120.400 -0.176 0.000 2.262 1101 D HA -0.016 4.622 4.640 -0.002 0.000 0.212 1101 D C -0.270 176.227 176.300 0.329 0.000 0.964 1101 D CA 0.788 54.746 54.000 -0.070 0.000 0.875 1101 D CB 0.142 40.863 40.800 -0.132 0.000 0.996 1101 D HN 0.524 nan 8.370 nan 0.000 0.497 1102 Y N -0.382 120.043 120.300 0.208 0.000 2.364 1102 Y HA 0.392 4.940 4.550 -0.002 0.000 0.340 1102 Y C -1.110 174.951 175.900 0.269 0.000 0.975 1102 Y CA -1.456 56.792 58.100 0.247 0.000 1.089 1102 Y CB 1.150 39.677 38.460 0.111 0.000 1.192 1102 Y HN -0.212 nan 8.280 nan 0.000 0.454 1103 W N 2.993 124.450 121.300 0.263 0.000 2.627 1103 W HA 0.572 5.231 4.660 -0.002 0.000 0.339 1103 W C 0.431 176.961 176.519 0.019 0.000 1.058 1103 W CA -0.693 56.692 57.345 0.066 0.000 1.223 1103 W CB 1.146 30.605 29.460 -0.002 0.000 1.389 1103 W HN 0.648 nan 8.180 nan 0.000 0.541 1104 G N 0.858 109.759 108.800 0.168 0.000 2.418 1104 G HA2 0.132 4.090 3.960 -0.002 0.000 0.276 1104 G HA3 0.132 4.090 3.960 -0.002 0.000 0.276 1104 G C 0.517 175.534 174.900 0.194 0.000 1.442 1104 G CA 0.291 45.417 45.100 0.042 0.000 1.066 1104 G HN 0.621 nan 8.290 nan 0.000 0.553 1105 Q N -2.151 117.678 119.800 0.047 0.000 2.423 1105 Q HA 0.456 4.794 4.340 -0.002 0.000 0.231 1105 Q C 0.921 176.828 176.000 -0.154 0.000 0.894 1105 Q CA 0.440 56.270 55.803 0.046 0.000 0.938 1105 Q CB 0.646 29.376 28.738 -0.013 0.000 1.079 1105 Q HN 1.363 nan 8.270 nan 0.000 0.552 1106 G N -0.098 108.499 108.800 -0.339 0.000 2.381 1106 G HA2 0.070 4.029 3.960 -0.002 0.000 0.672 1106 G HA3 0.070 4.029 3.960 -0.002 0.000 0.672 1106 G C -0.822 173.917 174.900 -0.269 0.000 1.324 1106 G CA -0.370 44.353 45.100 -0.629 0.000 0.975 1106 G HN 0.032 nan 8.290 nan 0.000 0.593 1107 T N 0.363 114.804 114.554 -0.188 0.000 3.365 1107 T HA 0.392 4.740 4.350 -0.002 0.000 0.290 1107 T C 0.243 174.947 174.700 0.006 0.000 0.941 1107 T CA 0.361 62.427 62.100 -0.056 0.000 1.522 1107 T CB 0.770 69.635 68.868 -0.005 0.000 0.865 1107 T HN 1.618 nan 8.240 nan 0.000 0.572 1108 S N 2.253 117.945 115.700 -0.012 0.000 3.452 1108 S HA 0.011 4.480 4.470 -0.002 0.000 0.410 1108 S C 0.667 175.292 174.600 0.042 0.000 1.076 1108 S CA -0.082 58.134 58.200 0.025 0.000 1.538 1108 S CB -0.494 62.711 63.200 0.007 0.000 1.006 1108 S HN 0.470 nan 8.310 nan 0.000 0.576 1109 V N 6.639 126.609 119.914 0.094 0.000 2.184 1109 V HA 0.205 4.324 4.120 -0.002 0.000 0.262 1109 V C 0.958 177.090 176.094 0.064 0.000 1.209 1109 V CA -0.508 61.818 62.300 0.043 0.000 1.070 1109 V CB 0.245 32.045 31.823 -0.037 0.000 1.244 1109 V HN 0.856 nan 8.190 nan 0.000 0.477 1110 T N 3.371 117.949 114.554 0.041 0.000 2.897 1110 T HA 0.499 4.848 4.350 -0.002 0.000 0.294 1110 T C -0.393 174.322 174.700 0.025 0.000 1.004 1110 T CA -0.128 61.996 62.100 0.040 0.000 1.106 1110 T CB 1.103 69.989 68.868 0.030 0.000 0.949 1110 T HN 0.268 nan 8.240 nan 0.000 0.520 1111 V N 5.680 125.611 119.914 0.029 0.000 2.444 1111 V HA 0.430 4.548 4.120 -0.002 0.000 0.294 1111 V C 0.704 176.809 176.094 0.018 0.000 1.022 1111 V CA -0.829 61.483 62.300 0.019 0.000 0.850 1111 V CB 1.419 33.255 31.823 0.022 0.000 0.992 1111 V HN 1.176 nan 8.190 nan 0.000 0.426 1112 S N 4.218 119.924 115.700 0.011 0.000 2.632 1112 S HA 0.638 5.107 4.470 -0.002 0.000 0.254 1112 S C 0.554 175.161 174.600 0.011 0.000 1.291 1112 S CA 0.318 58.525 58.200 0.010 0.000 0.974 1112 S CB 0.563 63.766 63.200 0.006 0.000 1.016 1112 S HN 1.209 nan 8.310 nan 0.000 0.579 1113 S N 0.000 115.706 115.700 0.010 0.000 2.498 1113 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1113 S CA 0.000 58.206 58.200 0.009 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