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 3kvv_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXXXESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.592 174.600 -0.013 0.000 1.055 4 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 4 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 5 D N 0.773 121.170 120.400 -0.004 0.000 2.355 5 D HA 0.180 4.820 4.640 -0.000 0.000 0.218 5 D C 1.030 177.341 176.300 0.018 0.000 1.004 5 D CA 1.349 55.353 54.000 0.007 0.000 0.880 5 D CB 0.355 41.161 40.800 0.009 0.000 0.911 5 D HN 0.775 nan 8.370 nan 0.000 0.528 6 V N -2.810 117.111 119.914 0.012 0.000 3.040 6 V HA 0.374 4.494 4.120 -0.000 0.000 0.312 6 V C 0.739 176.855 176.094 0.037 0.000 1.115 6 V CA -1.037 61.285 62.300 0.037 0.000 0.998 6 V CB 1.767 33.604 31.823 0.024 0.000 1.042 6 V HN -0.178 nan 8.190 nan 0.000 0.433 7 F N 1.307 121.197 119.950 -0.101 0.000 2.206 7 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 7 F C 1.781 177.361 175.800 -0.367 0.000 1.090 7 F CA 2.403 60.261 58.000 -0.236 0.000 1.323 7 F CB -0.121 38.701 39.000 -0.297 0.000 1.028 7 F HN 0.845 nan 8.300 nan 0.000 0.492 8 H N -1.654 117.275 119.070 -0.236 0.000 2.594 8 H HA 0.269 4.825 4.556 -0.000 0.000 0.274 8 H C 2.005 177.162 175.328 -0.286 0.000 0.982 8 H CA 0.721 56.570 56.048 -0.332 0.000 1.228 8 H CB -0.066 29.548 29.762 -0.246 0.000 1.447 8 H HN 0.107 nan 8.280 nan 0.000 0.485 9 L N -0.056 121.083 121.223 -0.140 0.000 2.395 9 L HA 0.132 4.472 4.340 -0.000 0.000 0.218 9 L C 0.958 177.822 176.870 -0.011 0.000 1.130 9 L CA 0.652 55.447 54.840 -0.075 0.000 0.826 9 L CB -0.249 41.760 42.059 -0.085 0.000 0.941 9 L HN 0.531 nan 8.230 nan 0.000 0.451 10 G N 1.419 110.109 108.800 -0.183 0.000 2.314 10 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.292 10 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.292 10 G C -0.243 174.660 174.900 0.006 0.000 1.059 10 G CA 0.126 45.124 45.100 -0.169 0.000 0.982 10 G HN 0.260 nan 8.290 nan 0.000 0.505 11 L N -0.405 120.812 121.223 -0.011 0.000 2.333 11 L HA 0.871 5.211 4.340 -0.000 0.000 0.263 11 L C 0.661 177.530 176.870 -0.001 0.000 1.014 11 L CA -0.629 54.216 54.840 0.008 0.000 0.820 11 L CB 2.470 44.541 42.059 0.018 0.000 1.352 11 L HN 0.377 nan 8.230 nan 0.000 0.421 12 T N -3.399 111.157 114.554 0.002 0.000 2.942 12 T HA 0.331 4.681 4.350 -0.000 0.000 0.289 12 T C 0.556 175.258 174.700 0.003 0.000 1.044 12 T CA -0.802 61.299 62.100 0.001 0.000 1.023 12 T CB 2.232 71.100 68.868 -0.001 0.000 1.123 12 T HN 0.626 nan 8.240 nan 0.000 0.512 13 K N 0.260 120.662 120.400 0.004 0.000 2.097 13 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 13 K C 1.833 178.434 176.600 0.001 0.000 1.049 13 K CA 1.279 57.568 56.287 0.004 0.000 0.933 13 K CB -0.178 32.325 32.500 0.006 0.000 0.717 13 K HN 0.504 nan 8.250 nan 0.000 0.442 14 N N 1.518 120.217 118.700 -0.001 0.000 2.223 14 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 14 N C 1.069 176.576 175.510 -0.006 0.000 1.016 14 N CA 1.166 54.213 53.050 -0.004 0.000 0.863 14 N CB -0.319 38.166 38.487 -0.005 0.000 0.983 14 N HN 0.249 nan 8.380 nan 0.000 0.429 15 D N 0.917 121.313 120.400 -0.006 0.000 2.158 15 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 15 D C 1.941 178.237 176.300 -0.006 0.000 0.995 15 D CA 0.580 54.575 54.000 -0.009 0.000 0.846 15 D CB -0.169 40.627 40.800 -0.007 0.000 0.941 15 D HN 0.295 nan 8.370 nan 0.000 0.456 16 L N -0.178 121.043 121.223 -0.002 0.000 2.395 16 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 16 L C 0.624 177.491 176.870 -0.005 0.000 1.130 16 L CA 0.431 55.270 54.840 -0.002 0.000 0.826 16 L CB -0.324 41.732 42.059 -0.004 0.000 0.941 16 L HN 0.088 nan 8.230 nan 0.000 0.451 17 Q N -0.335 119.462 119.800 -0.005 0.000 2.481 17 Q HA -0.269 4.071 4.340 -0.000 0.000 0.272 17 Q C 1.036 177.032 176.000 -0.007 0.000 1.157 17 Q CA 0.433 56.233 55.803 -0.006 0.000 0.935 17 Q CB -1.876 26.859 28.738 -0.005 0.000 1.338 17 Q HN 0.760 nan 8.270 nan 0.000 0.494 18 G N -1.849 106.946 108.800 -0.008 0.000 2.175 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.244 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.244 18 G C 0.275 175.164 174.900 -0.017 0.000 0.982 18 G CA 0.217 45.311 45.100 -0.010 0.000 0.641 18 G HN 1.080 nan 8.290 nan 0.000 0.527 19 A N 0.186 122.994 122.820 -0.021 0.000 2.483 19 A HA 0.642 4.962 4.320 -0.000 0.000 0.238 19 A C 1.447 178.999 177.584 -0.053 0.000 1.070 19 A CA 1.800 53.816 52.037 -0.034 0.000 0.770 19 A CB 0.294 19.276 19.000 -0.031 0.000 1.008 19 A HN 1.665 nan 8.150 nan 0.000 0.497 20 T N -0.462 114.048 114.554 -0.073 0.000 3.087 20 T HA 0.384 4.734 4.350 -0.000 0.000 0.283 20 T C -0.012 174.586 174.700 -0.170 0.000 0.956 20 T CA 0.058 62.097 62.100 -0.101 0.000 0.894 20 T CB -0.532 68.297 68.868 -0.066 0.000 1.160 20 T HN 0.572 nan 8.240 nan 0.000 0.532 21 L N 1.801 122.928 121.223 -0.160 0.000 2.362 21 L HA 0.888 5.228 4.340 -0.000 0.000 0.275 21 L C -1.286 175.464 176.870 -0.200 0.000 0.998 21 L CA -0.932 53.787 54.840 -0.201 0.000 0.820 21 L CB 1.800 43.789 42.059 -0.117 0.000 1.270 21 L HN 0.241 nan 8.230 nan 0.000 0.415 22 A N 5.813 128.459 122.820 -0.289 0.000 2.365 22 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 22 A C -0.973 176.576 177.584 -0.058 0.000 1.091 22 A CA -0.587 51.353 52.037 -0.161 0.000 0.763 22 A CB 1.145 20.036 19.000 -0.182 0.000 1.248 22 A HN 0.680 nan 8.150 nan 0.000 0.442 23 I N 2.327 122.899 120.570 0.005 0.000 2.331 23 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 23 I C -0.347 175.815 176.117 0.075 0.000 0.998 23 I CA -0.736 60.586 61.300 0.037 0.000 1.267 23 I CB 1.844 39.855 38.000 0.018 0.000 1.386 23 I HN 0.457 nan 8.210 nan 0.000 0.476 24 V N 5.261 125.234 119.914 0.099 0.000 2.327 24 V HA 0.496 4.616 4.120 -0.000 0.000 0.272 24 V C -2.579 173.565 176.094 0.082 0.000 1.019 24 V CA -1.852 60.519 62.300 0.120 0.000 0.814 24 V CB 0.553 32.486 31.823 0.183 0.000 1.040 24 V HN 0.477 nan 8.190 nan 0.000 0.440 25 P HA 0.303 nan 4.420 nan 0.000 0.276 25 P C 0.992 178.317 177.300 0.041 0.000 1.244 25 P CA 0.240 63.363 63.100 0.039 0.000 0.801 25 P CB 2.016 33.727 31.700 0.019 0.000 1.006 26 G N 0.524 109.338 108.800 0.023 0.000 2.403 26 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 26 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.216 26 G C 0.388 175.284 174.900 -0.008 0.000 1.154 26 G CA 0.441 45.547 45.100 0.010 0.000 0.784 26 G HN 0.499 nan 8.290 nan 0.000 0.538 27 D N 0.479 120.872 120.400 -0.012 0.000 2.325 27 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 27 D C -1.434 174.857 176.300 -0.015 0.000 1.196 27 D CA -2.320 51.666 54.000 -0.025 0.000 0.866 27 D CB 1.902 42.685 40.800 -0.029 0.000 1.101 27 D HN -0.020 nan 8.370 nan 0.000 0.476 28 P HA -0.054 nan 4.420 nan 0.000 0.222 28 P C 0.417 177.718 177.300 0.003 0.000 1.147 28 P CA 0.768 63.873 63.100 0.009 0.000 0.790 28 P CB 0.417 32.114 31.700 -0.005 0.000 0.780 29 D N -1.313 119.076 120.400 -0.020 0.000 2.269 29 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 29 D C 1.927 178.189 176.300 -0.063 0.000 0.963 29 D CA 0.667 54.647 54.000 -0.033 0.000 0.864 29 D CB -0.325 40.455 40.800 -0.033 0.000 0.936 29 D HN 0.053 nan 8.370 nan 0.000 0.505 30 R N 0.143 120.609 120.500 -0.058 0.000 2.299 30 R HA 0.018 4.358 4.340 -0.000 0.000 0.197 30 R C 1.301 177.532 176.300 -0.116 0.000 0.971 30 R CA 0.158 56.212 56.100 -0.076 0.000 1.030 30 R CB 0.210 30.482 30.300 -0.046 0.000 0.932 30 R HN 0.054 nan 8.270 nan 0.000 0.477 31 V N 0.914 120.758 119.914 -0.117 0.000 2.237 31 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 31 V C 2.235 178.066 176.094 -0.439 0.000 1.046 31 V CA 2.228 64.431 62.300 -0.161 0.000 1.007 31 V CB -0.579 31.228 31.823 -0.026 0.000 0.638 31 V HN 0.441 nan 8.190 nan 0.000 0.445 32 E N 0.310 120.092 120.200 -0.697 0.000 2.085 32 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 32 E C 2.258 178.474 176.600 -0.640 0.000 0.994 32 E CA 1.640 57.337 56.400 -1.171 0.000 0.801 32 E CB -0.086 29.050 29.700 -0.940 0.000 0.743 32 E HN 0.583 nan 8.360 nan 0.000 0.453 33 K N 0.118 120.299 120.400 -0.365 0.000 2.044 33 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 33 K C 2.248 178.730 176.600 -0.198 0.000 1.049 33 K CA 1.891 58.041 56.287 -0.228 0.000 0.927 33 K CB -0.267 32.144 32.500 -0.147 0.000 0.713 33 K HN 0.266 nan 8.250 nan 0.000 0.443 34 I N 0.801 121.260 120.570 -0.185 0.000 2.233 34 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 34 I C 2.527 178.569 176.117 -0.125 0.000 1.093 34 I CA 0.957 62.183 61.300 -0.123 0.000 1.380 34 I CB -0.362 37.588 38.000 -0.083 0.000 1.067 34 I HN 0.149 nan 8.210 nan 0.000 0.413 35 A N 0.804 123.514 122.820 -0.184 0.000 1.978 35 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 35 A C 2.500 180.023 177.584 -0.102 0.000 1.170 35 A CA 1.776 53.743 52.037 -0.116 0.000 0.636 35 A CB -0.773 18.154 19.000 -0.122 0.000 0.810 35 A HN 0.440 nan 8.150 nan 0.000 0.448 36 A N -0.681 122.031 122.820 -0.180 0.000 2.019 36 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 36 A C 1.771 179.316 177.584 -0.065 0.000 1.164 36 A CA 1.300 53.267 52.037 -0.117 0.000 0.644 36 A CB -0.345 18.565 19.000 -0.149 0.000 0.805 36 A HN 0.378 nan 8.150 nan 0.000 0.449 37 L N -1.202 119.981 121.223 -0.068 0.000 2.551 37 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 37 L C 1.100 177.953 176.870 -0.030 0.000 1.153 37 L CA 1.013 55.824 54.840 -0.048 0.000 0.851 37 L CB -1.356 40.672 42.059 -0.051 0.000 0.959 37 L HN 0.466 nan 8.230 nan 0.000 0.451 38 M N -1.596 117.992 119.600 -0.020 0.000 2.872 38 M HA 0.278 4.758 4.480 -0.000 0.000 0.290 38 M C -0.304 176.003 176.300 0.012 0.000 1.180 38 M CA -0.894 54.404 55.300 -0.003 0.000 0.839 38 M CB 1.089 33.691 32.600 0.004 0.000 1.667 38 M HN -0.197 nan 8.290 nan 0.000 0.512 39 D N 0.784 121.194 120.400 0.017 0.000 2.312 39 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 39 D C -0.406 175.920 176.300 0.044 0.000 1.086 39 D CA -0.065 53.950 54.000 0.025 0.000 0.948 39 D CB 0.630 41.439 40.800 0.016 0.000 1.162 39 D HN 0.439 nan 8.370 nan 0.000 0.446 40 K N -0.936 119.493 120.400 0.048 0.000 3.071 40 K HA -0.144 4.176 4.320 -0.000 0.000 0.262 40 K C -2.273 174.386 176.600 0.098 0.000 0.977 40 K CA 0.145 56.467 56.287 0.058 0.000 0.721 40 K CB -1.466 31.056 32.500 0.037 0.000 1.293 40 K HN 0.370 nan 8.250 nan 0.000 0.475 41 P HA 0.156 nan 4.420 nan 0.000 0.276 41 P C -0.460 177.053 177.300 0.356 0.000 1.235 41 P CA -0.077 63.200 63.100 0.295 0.000 0.772 41 P CB 1.592 33.464 31.700 0.285 0.000 0.871 42 V N 3.527 123.587 119.914 0.243 0.000 2.808 42 V HA 0.340 4.460 4.120 -0.000 0.000 0.308 42 V C -0.485 175.142 176.094 -0.778 0.000 1.099 42 V CA -1.156 61.013 62.300 -0.218 0.000 0.920 42 V CB 2.248 33.991 31.823 -0.133 0.000 1.014 42 V HN 0.505 nan 8.190 nan 0.000 0.425 43 K N 5.136 124.625 120.400 -1.517 0.000 2.339 43 K HA 0.379 4.699 4.320 -0.000 0.000 0.286 43 K C 0.235 176.432 176.600 -0.672 0.000 1.050 43 K CA -0.249 55.050 56.287 -1.646 0.000 0.956 43 K CB 0.996 32.684 32.500 -1.353 0.000 0.990 43 K HN 0.802 nan 8.250 nan 0.000 0.475 44 L N 2.804 123.765 121.223 -0.437 0.000 2.316 44 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 44 L C 0.485 177.282 176.870 -0.121 0.000 1.070 44 L CA 0.166 54.889 54.840 -0.195 0.000 0.820 44 L CB 0.342 42.350 42.059 -0.086 0.000 0.992 44 L HN 0.806 nan 8.230 nan 0.000 0.466 45 A N -1.143 121.615 122.820 -0.104 0.000 2.549 45 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 45 A C -1.178 176.385 177.584 -0.034 0.000 1.034 45 A CA -0.279 51.736 52.037 -0.036 0.000 0.655 45 A CB 1.335 20.411 19.000 0.126 0.000 1.299 45 A HN -0.171 nan 8.150 nan 0.000 0.427 46 S N 0.243 115.825 115.700 -0.196 0.000 2.653 46 S HA 0.663 5.133 4.470 -0.000 0.000 0.268 46 S C -1.747 172.624 174.600 -0.381 0.000 1.153 46 S CA -0.286 57.833 58.200 -0.136 0.000 1.036 46 S CB 0.237 63.389 63.200 -0.079 0.000 1.103 46 S HN 0.949 nan 8.310 nan 0.000 0.466 47 H N 2.536 121.673 119.070 0.111 0.000 2.856 47 H HA 0.682 5.238 4.556 -0.000 0.000 0.355 47 H C 0.375 175.776 175.328 0.122 0.000 1.079 47 H CA -0.624 55.484 56.048 0.101 0.000 1.240 47 H CB 1.306 31.130 29.762 0.104 0.000 1.701 47 H HN 0.741 nan 8.280 nan 0.000 0.527 48 R N 0.558 121.142 120.500 0.140 0.000 3.815 48 R HA -0.220 4.120 4.340 -0.000 0.000 0.470 48 R C 0.868 177.085 176.300 -0.138 0.000 0.241 48 R CA 1.603 57.704 56.100 0.003 0.000 1.481 48 R CB -0.627 29.692 30.300 0.031 0.000 0.988 48 R HN 0.895 nan 8.270 nan 0.000 0.570 49 E N 1.937 121.883 120.200 -0.424 0.000 2.494 49 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 49 E C -0.094 176.242 176.600 -0.440 0.000 1.074 49 E CA 0.802 56.930 56.400 -0.453 0.000 0.867 49 E CB -0.034 29.356 29.700 -0.516 0.000 0.924 49 E HN 0.343 nan 8.360 nan 0.000 0.502 50 F N 1.669 121.660 119.950 0.070 0.000 2.303 50 F HA 0.287 4.814 4.527 -0.000 0.000 0.368 50 F C 0.204 176.065 175.800 0.102 0.000 1.105 50 F CA -0.664 57.389 58.000 0.089 0.000 1.153 50 F CB 1.430 40.494 39.000 0.107 0.000 1.362 50 F HN -0.310 nan 8.300 nan 0.000 0.511 51 T N 1.842 116.542 114.554 0.243 0.000 2.771 51 T HA 0.418 4.768 4.350 -0.000 0.000 0.281 51 T C -0.111 174.746 174.700 0.262 0.000 0.982 51 T CA -0.535 61.697 62.100 0.219 0.000 0.978 51 T CB 1.286 70.271 68.868 0.194 0.000 0.930 51 T HN 0.362 nan 8.240 nan 0.000 0.447 52 T N 3.579 118.278 114.554 0.242 0.000 2.815 52 T HA 0.423 4.773 4.350 -0.000 0.000 0.289 52 T C -1.011 173.826 174.700 0.227 0.000 1.000 52 T CA -0.610 61.626 62.100 0.227 0.000 0.958 52 T CB 0.537 69.492 68.868 0.146 0.000 0.944 52 T HN 0.437 nan 8.240 nan 0.000 0.442 53 W N 2.127 123.447 121.300 0.033 0.000 2.578 53 W HA 0.676 5.336 4.660 -0.000 0.000 0.353 53 W C 0.468 176.995 176.519 0.014 0.000 1.088 53 W CA -1.095 56.262 57.345 0.019 0.000 1.235 53 W CB 1.027 30.495 29.460 0.013 0.000 1.362 53 W HN 0.378 nan 8.180 nan 0.000 0.592 54 R N 1.308 121.927 120.500 0.199 0.000 2.732 54 R HA 0.884 5.224 4.340 -0.000 0.000 0.278 54 R C -0.700 175.695 176.300 0.158 0.000 0.976 54 R CA -0.376 55.800 56.100 0.127 0.000 0.963 54 R CB 1.643 31.971 30.300 0.047 0.000 1.150 54 R HN 0.657 nan 8.270 nan 0.000 0.478 55 A N 1.780 124.663 122.820 0.105 0.000 2.593 55 A HA 0.477 4.797 4.320 -0.000 0.000 0.304 55 A C -1.675 175.937 177.584 0.048 0.000 1.233 55 A CA -0.663 51.429 52.037 0.091 0.000 0.661 55 A CB 1.650 20.708 19.000 0.096 0.000 1.338 55 A HN 0.706 nan 8.150 nan 0.000 0.495 56 E N -0.640 119.582 120.200 0.036 0.000 2.292 56 E HA 0.588 4.938 4.350 -0.000 0.000 0.272 56 E C -2.368 174.239 176.600 0.011 0.000 0.881 56 E CA -0.571 55.841 56.400 0.019 0.000 0.754 56 E CB 1.974 31.684 29.700 0.017 0.000 1.201 56 E HN 0.531 nan 8.360 nan 0.000 0.425 57 L N 4.134 125.358 121.223 0.002 0.000 2.439 57 L HA 0.367 4.707 4.340 -0.000 0.000 0.270 57 L C -1.136 175.731 176.870 -0.006 0.000 0.972 57 L CA -0.038 54.800 54.840 -0.003 0.000 0.836 57 L CB 1.506 43.560 42.059 -0.008 0.000 1.255 57 L HN 0.681 nan 8.230 nan 0.000 0.404 58 D N 4.288 124.685 120.400 -0.006 0.000 2.792 58 D HA -0.190 4.450 4.640 -0.000 0.000 0.231 58 D C 1.137 177.434 176.300 -0.005 0.000 1.160 58 D CA 1.771 55.767 54.000 -0.006 0.000 0.697 58 D CB -1.099 39.697 40.800 -0.008 0.000 1.070 58 D HN 1.223 nan 8.370 nan 0.000 0.426 59 G N -1.580 107.219 108.800 -0.002 0.000 2.157 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.248 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.248 59 G C 0.121 175.020 174.900 -0.002 0.000 0.979 59 G CA 0.396 45.496 45.100 -0.001 0.000 0.650 59 G HN 0.335 nan 8.290 nan 0.000 0.529 60 K N 0.849 121.247 120.400 -0.004 0.000 2.270 60 K HA 0.533 4.853 4.320 -0.000 0.000 0.255 60 K C -2.693 173.905 176.600 -0.004 0.000 0.936 60 K CA -2.175 54.109 56.287 -0.006 0.000 0.809 60 K CB 2.666 35.160 32.500 -0.011 0.000 1.131 60 K HN 0.079 nan 8.250 nan 0.000 0.427 61 P HA 0.180 nan 4.420 nan 0.000 0.276 61 P C -0.475 176.820 177.300 -0.008 0.000 1.230 61 P CA -0.314 62.785 63.100 -0.001 0.000 0.776 61 P CB 0.846 32.544 31.700 -0.003 0.000 0.888 62 V N 4.329 124.244 119.914 0.001 0.000 3.007 62 V HA 0.393 4.513 4.120 -0.000 0.000 0.311 62 V C 0.145 176.246 176.094 0.012 0.000 1.120 62 V CA -0.843 61.452 62.300 -0.008 0.000 0.980 62 V CB 2.571 34.389 31.823 -0.008 0.000 1.033 62 V HN 0.394 nan 8.190 nan 0.000 0.429 63 I N 2.968 123.538 120.570 -0.001 0.000 2.525 63 I HA 0.557 4.727 4.170 -0.000 0.000 0.301 63 I C -0.395 175.753 176.117 0.052 0.000 0.992 63 I CA -0.550 60.770 61.300 0.033 0.000 1.162 63 I CB 1.943 39.950 38.000 0.012 0.000 1.332 63 I HN 0.258 nan 8.210 nan 0.000 0.458 64 V N 4.754 124.731 119.914 0.105 0.000 2.483 64 V HA 0.437 4.557 4.120 -0.000 0.000 0.297 64 V C -0.542 175.642 176.094 0.149 0.000 1.027 64 V CA -0.502 61.861 62.300 0.105 0.000 0.855 64 V CB 2.093 33.966 31.823 0.083 0.000 0.995 64 V HN 0.905 nan 8.190 nan 0.000 0.424 65 C N 4.923 124.307 119.300 0.140 0.000 2.551 65 C HA 0.722 5.182 4.460 -0.000 0.000 0.332 65 C C 0.449 175.545 174.990 0.177 0.000 1.139 65 C CA -0.321 58.803 59.018 0.177 0.000 1.328 65 C CB 1.185 29.031 27.740 0.176 0.000 1.903 65 C HN 1.060 nan 8.230 nan 0.000 0.459 66 S N 3.266 119.079 115.700 0.189 0.000 2.592 66 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 66 S C 0.887 175.625 174.600 0.230 0.000 1.326 66 S CA 0.409 58.700 58.200 0.152 0.000 1.024 66 S CB 1.347 64.601 63.200 0.089 0.000 0.921 66 S HN 1.091 nan 8.310 nan 0.000 0.527 67 T N -1.356 113.290 114.554 0.153 0.000 2.990 67 T HA 0.525 4.875 4.350 -0.000 0.000 0.250 67 T C 1.193 175.918 174.700 0.043 0.000 1.041 67 T CA 0.295 62.512 62.100 0.196 0.000 1.010 67 T CB -0.888 68.053 68.868 0.123 0.000 1.003 67 T HN 1.916 nan 8.240 nan 0.000 0.499 68 G N 1.617 110.383 108.800 -0.057 0.000 2.796 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.226 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.226 68 G C -0.562 174.303 174.900 -0.058 0.000 1.381 68 G CA -0.472 44.554 45.100 -0.123 0.000 0.867 68 G HN 0.640 nan 8.290 nan 0.000 0.552 69 I N 2.062 122.592 120.570 -0.066 0.000 2.395 69 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 69 I C 1.071 177.174 176.117 -0.024 0.000 1.023 69 I CA 0.987 62.264 61.300 -0.038 0.000 1.350 69 I CB 0.629 38.599 38.000 -0.049 0.000 1.409 69 I HN 1.952 nan 8.210 nan 0.000 0.507 70 G N 3.820 112.617 108.800 -0.005 0.000 2.674 70 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.686 70 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.686 70 G C 0.511 175.415 174.900 0.006 0.000 1.195 70 G CA -0.500 44.600 45.100 0.001 0.000 0.776 70 G HN 0.921 nan 8.290 nan 0.000 0.654 71 G N 0.913 109.715 108.800 0.003 0.000 2.476 71 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 71 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 71 G C 0.139 175.045 174.900 0.010 0.000 1.164 71 G CA 2.250 47.351 45.100 0.002 0.000 0.768 71 G HN 0.688 nan 8.290 nan 0.000 0.560 72 P HA -0.112 nan 4.420 nan 0.000 0.214 72 P C 2.492 179.821 177.300 0.049 0.000 1.163 72 P CA 2.422 65.527 63.100 0.008 0.000 0.883 72 P CB -0.266 31.432 31.700 -0.004 0.000 0.788 73 S N -1.850 113.888 115.700 0.064 0.000 2.383 73 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 73 S C 1.931 176.664 174.600 0.221 0.000 1.026 73 S CA 1.810 60.109 58.200 0.166 0.000 0.981 73 S CB -2.029 61.196 63.200 0.042 0.000 0.818 73 S HN 0.094 nan 8.310 nan 0.000 0.472 74 T N 3.101 117.721 114.554 0.110 0.000 2.720 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 74 T C 2.330 177.037 174.700 0.013 0.000 1.037 74 T CA 1.872 64.013 62.100 0.069 0.000 1.144 74 T CB -0.755 68.120 68.868 0.010 0.000 0.864 74 T HN 0.805 nan 8.240 nan 0.000 0.444 75 S N 1.287 117.000 115.700 0.022 0.000 2.383 75 S HA -0.015 4.455 4.470 -0.000 0.000 0.227 75 S C 2.073 176.684 174.600 0.019 0.000 1.026 75 S CA 0.682 58.900 58.200 0.030 0.000 0.981 75 S CB -0.739 62.567 63.200 0.176 0.000 0.818 75 S HN 0.490 nan 8.310 nan 0.000 0.472 76 I N 2.465 123.035 120.570 -0.000 0.000 2.142 76 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 76 I C 3.143 179.151 176.117 -0.181 0.000 1.078 76 I CA 1.259 62.495 61.300 -0.108 0.000 1.343 76 I CB -0.779 37.074 38.000 -0.246 0.000 1.046 76 I HN 0.423 nan 8.210 nan 0.000 0.405 77 A N 0.424 123.129 122.820 -0.193 0.000 1.883 77 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 77 A C 2.431 179.984 177.584 -0.052 0.000 1.186 77 A CA 2.060 53.993 52.037 -0.173 0.000 0.624 77 A CB -1.102 17.924 19.000 0.043 0.000 0.822 77 A HN 0.252 nan 8.150 nan 0.000 0.444 78 V N 0.209 120.058 119.914 -0.108 0.000 2.343 78 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 78 V C 2.644 178.656 176.094 -0.137 0.000 1.051 78 V CA 2.523 64.653 62.300 -0.283 0.000 1.036 78 V CB -0.755 30.716 31.823 -0.587 0.000 0.654 78 V HN 0.795 nan 8.190 nan 0.000 0.451 79 E N 0.830 120.983 120.200 -0.078 0.000 2.051 79 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 79 E C 2.080 178.705 176.600 0.042 0.000 0.991 79 E CA 1.914 58.317 56.400 0.005 0.000 0.799 79 E CB -0.300 29.433 29.700 0.056 0.000 0.748 79 E HN 0.679 nan 8.360 nan 0.000 0.449 80 E N 0.037 120.249 120.200 0.020 0.000 2.106 80 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 80 E C 2.303 178.939 176.600 0.060 0.000 0.984 80 E CA 1.035 57.452 56.400 0.029 0.000 0.806 80 E CB -0.152 29.537 29.700 -0.018 0.000 0.750 80 E HN 0.311 nan 8.360 nan 0.000 0.458 81 L N 0.755 122.040 121.223 0.104 0.000 2.046 81 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 81 L C 2.624 179.610 176.870 0.193 0.000 1.077 81 L CA 1.037 55.979 54.840 0.170 0.000 0.747 81 L CB -0.493 41.750 42.059 0.306 0.000 0.896 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 A N -0.548 122.432 122.820 0.266 0.000 1.933 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 82 A C 2.217 179.868 177.584 0.112 0.000 1.175 82 A CA 1.516 53.685 52.037 0.220 0.000 0.628 82 A CB -0.469 18.646 19.000 0.192 0.000 0.814 82 A HN 0.478 nan 8.150 nan 0.000 0.444 83 Q N -0.720 119.132 119.800 0.087 0.000 2.170 83 Q HA -0.067 4.273 4.340 -0.000 0.000 0.203 83 Q C 1.644 177.672 176.000 0.047 0.000 0.976 83 Q CA 1.234 57.072 55.803 0.059 0.000 0.858 83 Q CB -0.248 28.521 28.738 0.051 0.000 0.907 83 Q HN 0.682 nan 8.270 nan 0.000 0.433 84 L N -1.478 119.774 121.223 0.049 0.000 2.591 84 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 84 L C 1.151 178.033 176.870 0.022 0.000 1.133 84 L CA 0.517 55.376 54.840 0.031 0.000 0.880 84 L CB 0.358 42.434 42.059 0.028 0.000 1.033 84 L HN 0.405 nan 8.230 nan 0.000 0.450 85 G N -0.482 108.335 108.800 0.029 0.000 2.205 85 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.180 85 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.180 85 G C 0.218 175.108 174.900 -0.016 0.000 1.004 85 G CA -0.734 44.373 45.100 0.011 0.000 0.670 85 G HN 0.039 nan 8.290 nan 0.000 0.496 86 I N 1.221 121.772 120.570 -0.031 0.000 2.556 86 I HA 0.286 4.456 4.170 -0.000 0.000 0.284 86 I C 1.327 177.365 176.117 -0.131 0.000 1.114 86 I CA 0.232 61.423 61.300 -0.181 0.000 1.418 86 I CB 1.010 38.778 38.000 -0.387 0.000 1.394 86 I HN 0.082 nan 8.210 nan 0.000 0.552 87 R N 3.013 123.407 120.500 -0.177 0.000 2.394 87 R HA 0.193 4.533 4.340 -0.000 0.000 0.220 87 R C -0.124 176.150 176.300 -0.044 0.000 0.887 87 R CA 0.273 56.354 56.100 -0.033 0.000 1.034 87 R CB 0.462 30.757 30.300 -0.008 0.000 1.179 87 R HN 0.526 nan 8.270 nan 0.000 0.561 88 T N 1.284 115.679 114.554 -0.265 0.000 2.841 88 T HA 0.569 4.919 4.350 -0.000 0.000 0.285 88 T C -1.080 173.388 174.700 -0.386 0.000 0.991 88 T CA -0.301 61.702 62.100 -0.161 0.000 0.966 88 T CB 1.230 70.037 68.868 -0.101 0.000 0.962 88 T HN -0.169 nan 8.240 nan 0.000 0.438 89 F N 2.766 122.716 119.950 -0.001 0.000 2.477 89 F HA 0.547 5.074 4.527 -0.000 0.000 0.335 89 F C -0.258 175.542 175.800 -0.001 0.000 1.130 89 F CA -1.045 56.954 58.000 -0.001 0.000 0.948 89 F CB 1.302 40.297 39.000 -0.008 0.000 1.154 89 F HN 0.229 nan 8.300 nan 0.000 0.439 90 L N 4.352 125.653 121.223 0.129 0.000 2.294 90 L HA 0.513 4.853 4.340 -0.000 0.000 0.283 90 L C 0.065 176.987 176.870 0.086 0.000 1.015 90 L CA -0.682 54.208 54.840 0.083 0.000 0.831 90 L CB 1.571 43.651 42.059 0.034 0.000 1.217 90 L HN 0.586 nan 8.230 nan 0.000 0.420 91 R N 4.021 124.568 120.500 0.078 0.000 2.390 91 R HA 0.436 4.776 4.340 -0.000 0.000 0.291 91 R C -0.839 175.485 176.300 0.041 0.000 1.070 91 R CA -0.383 55.754 56.100 0.061 0.000 1.014 91 R CB 1.047 31.376 30.300 0.047 0.000 1.007 91 R HN 0.487 nan 8.270 nan 0.000 0.466 92 I N 4.579 125.170 120.570 0.035 0.000 2.410 92 I HA 0.522 4.692 4.170 -0.000 0.000 0.286 92 I C -0.718 175.413 176.117 0.023 0.000 1.009 92 I CA -0.057 61.258 61.300 0.025 0.000 1.111 92 I CB 1.061 39.072 38.000 0.019 0.000 1.262 92 I HN 0.871 nan 8.210 nan 0.000 0.443 93 G N 4.885 113.698 108.800 0.022 0.000 3.105 93 G HA2 0.718 4.678 3.960 -0.000 0.000 0.277 93 G HA3 0.718 4.678 3.960 -0.000 0.000 0.277 93 G C -0.992 173.921 174.900 0.021 0.000 1.375 93 G CA -0.402 44.710 45.100 0.021 0.000 0.962 93 G HN 0.589 nan 8.290 nan 0.000 0.541 94 T N -2.054 112.515 114.554 0.025 0.000 2.885 94 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 94 T C -0.186 174.538 174.700 0.040 0.000 1.019 94 T CA -0.284 61.834 62.100 0.030 0.000 1.010 94 T CB 1.681 70.567 68.868 0.029 0.000 1.022 94 T HN 1.196 nan 8.240 nan 0.000 0.466 95 T N -1.448 113.128 114.554 0.037 0.000 2.868 95 T HA 0.741 5.091 4.350 -0.000 0.000 0.306 95 T C -0.089 174.630 174.700 0.032 0.000 1.224 95 T CA -0.952 61.170 62.100 0.037 0.000 1.012 95 T CB 1.520 70.400 68.868 0.021 0.000 1.221 95 T HN 1.053 nan 8.240 nan 0.000 0.499 96 G N 0.284 109.106 108.800 0.036 0.000 2.347 96 G HA2 0.631 4.591 3.960 -0.000 0.000 0.314 96 G HA3 0.631 4.591 3.960 -0.000 0.000 0.314 96 G C 0.069 174.976 174.900 0.011 0.000 1.126 96 G CA -0.575 44.541 45.100 0.026 0.000 0.929 96 G HN 1.099 nan 8.290 nan 0.000 0.441 97 A N 2.206 125.010 122.820 -0.027 0.000 2.371 97 A HA 0.574 4.894 4.320 -0.000 0.000 0.257 97 A C 1.032 178.575 177.584 -0.070 0.000 1.089 97 A CA -0.385 51.604 52.037 -0.079 0.000 0.794 97 A CB 0.296 19.226 19.000 -0.116 0.000 1.029 97 A HN 1.324 nan 8.150 nan 0.000 0.488 98 I N -2.352 118.152 120.570 -0.110 0.000 4.338 98 I HA 0.259 4.429 4.170 -0.000 0.000 0.329 98 I C -0.228 175.837 176.117 -0.087 0.000 1.378 98 I CA -0.335 60.921 61.300 -0.073 0.000 1.170 98 I CB 0.251 38.200 38.000 -0.086 0.000 1.206 98 I HN 0.326 nan 8.210 nan 0.000 0.432 99 Q N 2.035 121.735 119.800 -0.166 0.000 2.256 99 Q HA 0.399 4.739 4.340 -0.000 0.000 0.257 99 Q C -1.946 173.921 176.000 -0.220 0.000 0.936 99 Q CA -1.931 53.754 55.803 -0.197 0.000 0.903 99 Q CB 1.909 30.425 28.738 -0.370 0.000 1.263 99 Q HN -0.016 nan 8.270 nan 0.000 0.440 100 P HA -0.153 nan 4.420 nan 0.000 0.218 100 P C 0.691 177.959 177.300 -0.053 0.000 1.149 100 P CA 1.502 64.578 63.100 -0.040 0.000 0.817 100 P CB 0.066 31.782 31.700 0.028 0.000 0.785 101 H N -2.330 116.701 119.070 -0.065 0.000 2.556 101 H HA 0.184 4.740 4.556 0.000 0.000 0.268 101 H C 0.496 175.763 175.328 -0.103 0.000 0.996 101 H CA -0.078 55.933 56.048 -0.062 0.000 1.157 101 H CB -1.006 28.725 29.762 -0.051 0.000 1.355 101 H HN 0.079 nan 8.280 nan 0.000 0.597 102 I N 2.559 122.821 120.570 -0.514 0.000 2.304 102 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 102 I C -0.359 175.669 176.117 -0.148 0.000 1.018 102 I CA -0.629 60.420 61.300 -0.419 0.000 1.260 102 I CB 0.699 38.350 38.000 -0.581 0.000 1.390 102 I HN 0.298 nan 8.210 nan 0.000 0.475 103 N N 5.404 124.088 118.700 -0.026 0.000 2.509 103 N HA 0.246 4.986 4.740 -0.000 0.000 0.287 103 N C -0.289 175.214 175.510 -0.012 0.000 1.121 103 N CA -0.530 52.514 53.050 -0.009 0.000 0.977 103 N CB 1.993 40.491 38.487 0.017 0.000 1.167 103 N HN 0.181 nan 8.380 nan 0.000 0.476 104 V N 1.170 121.075 119.914 -0.014 0.000 2.752 104 V HA 0.093 4.213 4.120 -0.000 0.000 0.306 104 V C 1.610 177.692 176.094 -0.020 0.000 1.099 104 V CA 1.667 63.960 62.300 -0.012 0.000 1.240 104 V CB 0.064 31.884 31.823 -0.005 0.000 0.887 104 V HN 1.076 nan 8.190 nan 0.000 0.499 105 G N 3.665 112.447 108.800 -0.029 0.000 2.284 105 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.230 105 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.230 105 G C -0.000 174.832 174.900 -0.113 0.000 1.021 105 G CA 0.089 45.148 45.100 -0.068 0.000 0.619 105 G HN 0.694 nan 8.290 nan 0.000 0.510 106 D N 0.600 120.968 120.400 -0.053 0.000 2.378 106 D HA 0.433 5.073 4.640 -0.000 0.000 0.238 106 D C 0.947 177.229 176.300 -0.030 0.000 1.180 106 D CA 0.777 54.759 54.000 -0.030 0.000 0.895 106 D CB 1.517 42.389 40.800 0.119 0.000 1.192 106 D HN 1.060 nan 8.370 nan 0.000 0.438 107 V N -0.789 119.104 119.914 -0.036 0.000 2.435 107 V HA 0.581 4.701 4.120 -0.000 0.000 0.290 107 V C -0.447 175.667 176.094 0.033 0.000 1.030 107 V CA -0.847 61.450 62.300 -0.004 0.000 0.881 107 V CB 1.201 33.022 31.823 -0.004 0.000 0.983 107 V HN 0.311 nan 8.190 nan 0.000 0.445 108 L N 5.092 126.339 121.223 0.041 0.000 2.313 108 L HA 0.669 5.009 4.340 -0.000 0.000 0.283 108 L C -0.595 176.294 176.870 0.031 0.000 1.013 108 L CA -0.804 54.068 54.840 0.053 0.000 0.816 108 L CB 1.956 44.038 42.059 0.039 0.000 1.236 108 L HN 0.496 nan 8.230 nan 0.000 0.419 109 V N 1.846 121.778 119.914 0.030 0.000 2.398 109 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 109 V C 0.244 176.349 176.094 0.018 0.000 1.026 109 V CA -0.355 61.955 62.300 0.017 0.000 0.868 109 V CB 1.873 33.701 31.823 0.008 0.000 0.982 109 V HN 0.739 nan 8.190 nan 0.000 0.443 110 T N 3.288 117.848 114.554 0.011 0.000 2.733 110 T HA 0.199 4.549 4.350 -0.000 0.000 0.294 110 T C 1.310 176.018 174.700 0.012 0.000 0.956 110 T CA 0.161 62.264 62.100 0.006 0.000 0.987 110 T CB 1.187 70.053 68.868 -0.003 0.000 0.920 110 T HN 0.969 nan 8.240 nan 0.000 0.470 111 T N 0.846 115.409 114.554 0.016 0.000 2.896 111 T HA 0.433 4.783 4.350 -0.000 0.000 0.263 111 T C 0.751 175.462 174.700 0.019 0.000 1.050 111 T CA 0.365 62.482 62.100 0.027 0.000 1.140 111 T CB 0.122 69.010 68.868 0.034 0.000 0.877 111 T HN 0.765 nan 8.240 nan 0.000 0.457 112 A N -0.186 122.635 122.820 0.002 0.000 2.586 112 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 112 A C -1.061 176.505 177.584 -0.030 0.000 1.062 112 A CA -0.854 51.179 52.037 -0.007 0.000 0.666 112 A CB 1.141 20.135 19.000 -0.010 0.000 1.281 112 A HN 0.219 nan 8.150 nan 0.000 0.421 113 S N -0.370 115.309 115.700 -0.034 0.000 2.536 113 S HA 0.612 5.082 4.470 -0.000 0.000 0.298 113 S C -0.434 174.112 174.600 -0.091 0.000 1.083 113 S CA -0.561 57.599 58.200 -0.067 0.000 0.995 113 S CB 1.722 64.894 63.200 -0.047 0.000 1.058 113 S HN 0.927 nan 8.310 nan 0.000 0.488 114 V N 3.150 122.955 119.914 -0.181 0.000 2.508 114 V HA 0.203 4.323 4.120 -0.000 0.000 0.281 114 V C 0.540 176.549 176.094 -0.142 0.000 1.041 114 V CA -0.094 62.062 62.300 -0.240 0.000 1.016 114 V CB 0.034 31.502 31.823 -0.592 0.000 0.984 114 V HN 0.699 nan 8.190 nan 0.000 0.478 115 R N 5.376 125.850 120.500 -0.043 0.000 2.891 115 R HA 0.318 4.658 4.340 -0.000 0.000 0.248 115 R C -0.005 176.342 176.300 0.078 0.000 1.439 115 R CA -0.122 55.995 56.100 0.028 0.000 1.288 115 R CB 0.022 30.362 30.300 0.067 0.000 1.212 115 R HN 0.665 nan 8.270 nan 0.000 0.605 116 L N 2.356 123.629 121.223 0.085 0.000 2.851 116 L HA 0.136 4.476 4.340 -0.000 0.000 0.237 116 L C 0.220 177.185 176.870 0.159 0.000 1.257 116 L CA -0.229 54.732 54.840 0.202 0.000 1.061 116 L CB -0.671 41.548 42.059 0.267 0.000 1.372 116 L HN 0.520 nan 8.230 nan 0.000 0.493 117 D N -1.510 118.956 120.400 0.110 0.000 2.497 117 D HA 0.307 4.947 4.640 -0.000 0.000 0.243 117 D C 0.699 177.045 176.300 0.077 0.000 1.039 117 D CA -0.391 53.655 54.000 0.077 0.000 1.052 117 D CB 1.956 42.784 40.800 0.047 0.000 1.344 117 D HN -0.065 nan 8.370 nan 0.000 0.553 118 G N -0.902 107.922 108.800 0.039 0.000 2.651 118 G HA2 0.206 4.166 3.960 -0.000 0.000 0.207 118 G HA3 0.206 4.166 3.960 -0.000 0.000 0.207 118 G C 1.313 176.182 174.900 -0.051 0.000 1.131 118 G CA 0.620 45.735 45.100 0.025 0.000 0.816 118 G HN 0.614 nan 8.290 nan 0.000 0.534 119 A N 1.780 124.537 122.820 -0.105 0.000 1.972 119 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 119 A C 2.683 180.336 177.584 0.115 0.000 1.169 119 A CA 2.402 54.342 52.037 -0.162 0.000 0.635 119 A CB -0.713 18.256 19.000 -0.052 0.000 0.810 119 A HN 0.704 nan 8.150 nan 0.000 0.446 120 S N 0.351 116.139 115.700 0.147 0.000 2.400 120 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 120 S C 1.733 176.482 174.600 0.248 0.000 1.025 120 S CA 1.568 59.898 58.200 0.216 0.000 0.993 120 S CB -0.793 62.483 63.200 0.128 0.000 0.808 120 S HN 0.460 nan 8.310 nan 0.000 0.478 121 L N 0.763 122.107 121.223 0.202 0.000 2.362 121 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 121 L C 2.399 179.379 176.870 0.183 0.000 1.134 121 L CA 1.144 56.097 54.840 0.187 0.000 0.807 121 L CB -0.715 41.455 42.059 0.185 0.000 0.927 121 L HN 0.500 nan 8.230 nan 0.000 0.447 122 H N -1.787 117.244 119.070 -0.066 0.000 2.555 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.269 122 H C 1.333 176.321 175.328 -0.568 0.000 0.988 122 H CA 0.566 56.430 56.048 -0.307 0.000 1.178 122 H CB 0.384 29.908 29.762 -0.397 0.000 1.373 122 H HN 0.347 nan 8.280 nan 0.000 0.588 123 F N -0.282 119.692 119.950 0.041 0.000 2.667 123 F HA 0.423 4.950 4.527 -0.000 0.000 0.288 123 F C 0.859 176.574 175.800 -0.142 0.000 1.086 123 F CA 0.006 57.970 58.000 -0.059 0.000 1.297 123 F CB 1.022 39.971 39.000 -0.086 0.000 1.059 123 F HN -0.042 nan 8.300 nan 0.000 0.624 124 A N 0.425 123.272 122.820 0.044 0.000 2.589 124 A HA 0.611 4.931 4.320 -0.000 0.000 0.296 124 A C -2.812 174.795 177.584 0.039 0.000 1.062 124 A CA -1.401 50.589 52.037 -0.079 0.000 0.686 124 A CB 0.692 19.449 19.000 -0.405 0.000 1.282 124 A HN -0.176 nan 8.150 nan 0.000 0.404 125 P HA 0.136 nan 4.420 nan 0.000 0.272 125 P C 0.862 178.244 177.300 0.136 0.000 1.240 125 P CA -0.317 62.834 63.100 0.086 0.000 0.791 125 P CB 0.707 32.452 31.700 0.075 0.000 0.978 126 L N 1.608 122.900 121.223 0.115 0.000 2.129 126 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 126 L C 2.261 179.212 176.870 0.136 0.000 1.087 126 L CA 1.898 56.812 54.840 0.124 0.000 0.757 126 L CB -1.285 40.833 42.059 0.098 0.000 0.896 126 L HN 0.467 nan 8.230 nan 0.000 0.434 127 E N -1.109 119.169 120.200 0.129 0.000 2.338 127 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 127 E C 0.788 177.462 176.600 0.124 0.000 1.007 127 E CA 0.115 56.580 56.400 0.108 0.000 0.849 127 E CB -0.766 28.986 29.700 0.087 0.000 0.774 127 E HN 0.410 nan 8.360 nan 0.000 0.506 128 F N 4.230 124.203 119.950 0.038 0.000 2.495 128 F HA 0.203 4.730 4.527 0.000 0.000 0.365 128 F C -2.013 173.806 175.800 0.032 0.000 1.090 128 F CA -2.601 55.420 58.000 0.036 0.000 1.235 128 F CB 0.671 39.698 39.000 0.045 0.000 1.119 128 F HN -0.160 nan 8.300 nan 0.000 0.562 129 P HA 0.162 nan 4.420 nan 0.000 0.281 129 P C -1.226 176.089 177.300 0.025 0.000 1.252 129 P CA -0.393 62.623 63.100 -0.141 0.000 0.778 129 P CB 1.207 32.761 31.700 -0.242 0.000 0.895 130 A N 4.054 126.923 122.820 0.083 0.000 3.037 130 A HA 0.256 4.576 4.320 -0.000 0.000 0.272 130 A C 0.270 177.882 177.584 0.048 0.000 1.723 130 A CA -0.301 51.797 52.037 0.101 0.000 1.413 130 A CB -0.931 18.107 19.000 0.065 0.000 1.112 130 A HN 0.468 nan 8.150 nan 0.000 0.606 131 V N 1.896 121.838 119.914 0.047 0.000 2.532 131 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 131 V C 0.638 176.762 176.094 0.050 0.000 1.041 131 V CA -0.215 62.099 62.300 0.024 0.000 0.926 131 V CB 1.394 33.208 31.823 -0.015 0.000 0.992 131 V HN 0.911 nan 8.190 nan 0.000 0.457 132 A N 4.276 127.124 122.820 0.047 0.000 2.351 132 A HA 0.388 4.708 4.320 -0.000 0.000 0.257 132 A C 0.083 177.715 177.584 0.081 0.000 1.087 132 A CA -0.218 51.852 52.037 0.056 0.000 0.798 132 A CB 0.158 19.183 19.000 0.043 0.000 1.033 132 A HN 1.035 nan 8.150 nan 0.000 0.488 133 D N 0.189 120.639 120.400 0.084 0.000 2.443 133 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 133 D C 0.706 177.084 176.300 0.130 0.000 1.136 133 D CA 0.206 54.271 54.000 0.108 0.000 0.879 133 D CB 0.144 40.999 40.800 0.090 0.000 1.195 133 D HN 0.417 nan 8.370 nan 0.000 0.443 134 F N 2.467 122.428 119.950 0.018 0.000 2.146 134 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 134 F C 1.869 177.676 175.800 0.013 0.000 1.096 134 F CA 1.256 59.263 58.000 0.012 0.000 1.275 134 F CB 0.171 39.176 39.000 0.009 0.000 1.008 134 F HN 0.523 nan 8.300 nan 0.000 0.480 135 E N -0.462 119.708 120.200 -0.051 0.000 2.072 135 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 135 E C 2.315 178.831 176.600 -0.141 0.000 0.985 135 E CA 1.446 57.759 56.400 -0.146 0.000 0.801 135 E CB -0.437 29.258 29.700 -0.008 0.000 0.750 135 E HN 0.446 nan 8.360 nan 0.000 0.452 136 C N 0.478 119.741 119.300 -0.062 0.000 2.432 136 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 136 C C 2.870 177.816 174.990 -0.072 0.000 1.249 136 C CA 1.157 60.149 59.018 -0.044 0.000 1.725 136 C CB -0.928 26.816 27.740 0.006 0.000 2.028 136 C HN 0.506 nan 8.230 nan 0.000 0.477 137 T N 0.467 114.968 114.554 -0.089 0.000 2.746 137 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 137 T C 1.806 176.409 174.700 -0.161 0.000 1.039 137 T CA 2.086 64.129 62.100 -0.094 0.000 1.142 137 T CB -0.509 68.328 68.868 -0.053 0.000 0.866 137 T HN 0.592 nan 8.240 nan 0.000 0.444 138 T N 2.115 116.484 114.554 -0.309 0.000 2.652 138 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 138 T C 2.394 176.989 174.700 -0.174 0.000 1.039 138 T CA 1.347 63.254 62.100 -0.322 0.000 1.153 138 T CB -0.617 67.939 68.868 -0.520 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.428 139 A N 1.023 123.757 122.820 -0.144 0.000 1.902 139 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 139 A C 2.335 179.881 177.584 -0.063 0.000 1.181 139 A CA 1.256 53.240 52.037 -0.087 0.000 0.623 139 A CB -0.880 18.079 19.000 -0.069 0.000 0.818 139 A HN 0.478 nan 8.150 nan 0.000 0.443 140 L N -0.631 120.557 121.223 -0.058 0.000 2.046 140 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 140 L C 2.517 179.366 176.870 -0.034 0.000 1.077 140 L CA 1.198 56.017 54.840 -0.036 0.000 0.747 140 L CB -0.505 41.539 42.059 -0.025 0.000 0.896 140 L HN 0.257 nan 8.230 nan 0.000 0.432 141 V N -0.487 119.398 119.914 -0.049 0.000 2.453 141 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 141 V C 2.307 178.378 176.094 -0.038 0.000 1.048 141 V CA 1.603 63.879 62.300 -0.040 0.000 1.049 141 V CB -0.394 31.402 31.823 -0.045 0.000 0.672 141 V HN 0.434 nan 8.190 nan 0.000 0.457 142 E N 0.331 120.502 120.200 -0.048 0.000 2.072 142 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 142 E C 2.351 178.934 176.600 -0.029 0.000 0.985 142 E CA 1.195 57.571 56.400 -0.039 0.000 0.801 142 E CB -0.320 29.352 29.700 -0.047 0.000 0.750 142 E HN 0.583 nan 8.360 nan 0.000 0.452 143 A N 1.463 124.266 122.820 -0.029 0.000 1.902 143 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 143 A C 2.369 179.947 177.584 -0.010 0.000 1.181 143 A CA 1.767 53.792 52.037 -0.021 0.000 0.623 143 A CB -0.611 18.376 19.000 -0.021 0.000 0.818 143 A HN 0.299 nan 8.150 nan 0.000 0.443 144 A N -0.672 122.145 122.820 -0.006 0.000 1.930 144 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 144 A C 2.348 179.934 177.584 0.004 0.000 1.175 144 A CA 2.450 54.492 52.037 0.009 0.000 0.627 144 A CB -0.754 18.247 19.000 0.001 0.000 0.815 144 A HN 0.681 nan 8.150 nan 0.000 0.443 145 K N -0.442 119.952 120.400 -0.010 0.000 2.217 145 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 145 K C 2.316 178.912 176.600 -0.007 0.000 1.051 145 K CA 1.729 58.009 56.287 -0.012 0.000 0.952 145 K CB -1.160 31.330 32.500 -0.017 0.000 0.736 145 K HN 0.512 nan 8.250 nan 0.000 0.453 146 S N 0.860 116.555 115.700 -0.009 0.000 2.353 146 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 146 S C 1.959 176.555 174.600 -0.007 0.000 1.035 146 S CA 1.681 59.875 58.200 -0.010 0.000 1.025 146 S CB -0.399 62.791 63.200 -0.015 0.000 0.902 146 S HN 0.732 nan 8.310 nan 0.000 0.440 147 I N -1.805 118.764 120.570 -0.002 0.000 3.578 147 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 147 I C 1.162 177.296 176.117 0.028 0.000 1.280 147 I CA 0.661 61.960 61.300 -0.003 0.000 1.347 147 I CB -0.550 37.432 38.000 -0.030 0.000 1.051 147 I HN 0.457 nan 8.210 nan 0.000 0.460 148 G N 1.865 110.684 108.800 0.031 0.000 2.182 148 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.248 148 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.248 148 G C 0.275 175.211 174.900 0.061 0.000 1.042 148 G CA 0.080 45.200 45.100 0.033 0.000 0.775 148 G HN 0.952 nan 8.290 nan 0.000 0.501 149 A N -0.090 122.785 122.820 0.092 0.000 2.340 149 A HA 0.726 5.046 4.320 -0.000 0.000 0.268 149 A C 0.902 178.455 177.584 -0.052 0.000 1.100 149 A CA 0.657 52.733 52.037 0.064 0.000 0.803 149 A CB 0.460 19.541 19.000 0.134 0.000 1.043 149 A HN 0.864 nan 8.150 nan 0.000 0.488 150 T N 3.090 117.577 114.554 -0.112 0.000 2.754 150 T HA 0.335 4.685 4.350 -0.000 0.000 0.282 150 T C 0.158 174.716 174.700 -0.238 0.000 0.923 150 T CA 0.736 62.739 62.100 -0.161 0.000 1.164 150 T CB -0.428 68.364 68.868 -0.126 0.000 0.873 150 T HN 0.622 nan 8.240 nan 0.000 0.537 151 T N 4.804 119.184 114.554 -0.289 0.000 2.829 151 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 151 T C -0.447 174.005 174.700 -0.414 0.000 0.999 151 T CA -0.797 61.155 62.100 -0.246 0.000 0.983 151 T CB 0.902 69.705 68.868 -0.108 0.000 0.968 151 T HN 0.524 nan 8.240 nan 0.000 0.446 152 H N 0.957 120.031 119.070 0.007 0.000 2.495 152 H HA 0.585 5.141 4.556 -0.000 0.000 0.348 152 H C -0.964 174.372 175.328 0.013 0.000 1.113 152 H CA -0.577 55.484 56.048 0.023 0.000 1.195 152 H CB 1.875 31.656 29.762 0.032 0.000 1.521 152 H HN 0.262 nan 8.280 nan 0.000 0.509 153 V N 2.179 122.169 119.914 0.127 0.000 2.487 153 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 153 V C 0.481 176.616 176.094 0.068 0.000 1.028 153 V CA -0.206 62.136 62.300 0.070 0.000 0.860 153 V CB 1.397 33.246 31.823 0.044 0.000 0.991 153 V HN 1.106 nan 8.190 nan 0.000 0.427 154 G N 3.278 112.105 108.800 0.045 0.000 2.360 154 G HA2 0.391 4.351 3.960 -0.000 0.000 0.276 154 G HA3 0.391 4.351 3.960 -0.000 0.000 0.276 154 G C -1.523 173.379 174.900 0.004 0.000 1.256 154 G CA -0.428 44.690 45.100 0.030 0.000 0.890 154 G HN 0.483 nan 8.290 nan 0.000 0.486 155 V N 0.823 120.729 119.914 -0.013 0.000 2.567 155 V HA 0.645 4.765 4.120 -0.000 0.000 0.289 155 V C 0.264 176.307 176.094 -0.085 0.000 1.049 155 V CA -0.045 62.228 62.300 -0.045 0.000 0.969 155 V CB 1.380 33.175 31.823 -0.045 0.000 0.995 155 V HN 0.779 nan 8.190 nan 0.000 0.471 156 T N 3.657 118.146 114.554 -0.108 0.000 2.856 156 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 156 T C -0.102 174.464 174.700 -0.223 0.000 1.008 156 T CA -0.303 61.710 62.100 -0.144 0.000 0.997 156 T CB 1.639 70.457 68.868 -0.084 0.000 0.992 156 T HN 0.888 nan 8.240 nan 0.000 0.454 157 A N 2.252 124.879 122.820 -0.321 0.000 2.269 157 A HA 0.618 4.938 4.320 -0.000 0.000 0.302 157 A C 0.356 177.873 177.584 -0.111 0.000 1.266 157 A CA -0.449 51.355 52.037 -0.388 0.000 0.894 157 A CB 0.347 18.917 19.000 -0.716 0.000 1.147 157 A HN 0.631 nan 8.150 nan 0.000 0.537 158 S N 2.108 117.758 115.700 -0.083 0.000 2.448 158 S HA 0.539 5.009 4.470 -0.000 0.000 0.320 158 S C -0.122 174.492 174.600 0.024 0.000 1.071 158 S CA -0.332 57.864 58.200 -0.007 0.000 1.113 158 S CB 0.463 63.652 63.200 -0.018 0.000 0.972 158 S HN 0.957 nan 8.310 nan 0.000 0.465 159 S N 3.256 118.976 115.700 0.033 0.000 2.501 159 S HA 0.373 4.843 4.470 -0.000 0.000 0.301 159 S C 0.347 174.939 174.600 -0.013 0.000 1.096 159 S CA -0.630 57.572 58.200 0.004 0.000 1.063 159 S CB 1.232 64.381 63.200 -0.086 0.000 1.042 159 S HN 0.720 nan 8.310 nan 0.000 0.494 160 D N 2.249 122.646 120.400 -0.004 0.000 2.371 160 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 160 D C 0.149 176.439 176.300 -0.017 0.000 0.986 160 D CA 0.929 54.929 54.000 0.001 0.000 0.899 160 D CB 0.279 41.093 40.800 0.024 0.000 0.902 160 D HN 0.470 nan 8.370 nan 0.000 0.530 161 T N -1.116 113.396 114.554 -0.068 0.000 2.907 161 T HA 0.210 4.560 4.350 -0.000 0.000 0.292 161 T C 0.261 174.905 174.700 -0.094 0.000 1.043 161 T CA -0.699 61.367 62.100 -0.056 0.000 1.003 161 T CB 1.762 70.573 68.868 -0.094 0.000 1.084 161 T HN -0.165 nan 8.240 nan 0.000 0.483 162 F N 0.355 120.180 119.950 -0.210 0.000 2.387 162 F HA 0.217 4.744 4.527 0.000 0.000 0.294 162 F C 0.931 176.410 175.800 -0.534 0.000 1.093 162 F CA 0.863 58.630 58.000 -0.387 0.000 1.420 162 F CB 0.081 38.802 39.000 -0.466 0.000 1.086 162 F HN 0.662 nan 8.300 nan 0.000 0.531 163 Y N 0.962 121.217 120.300 -0.075 0.000 2.380 163 Y HA 0.139 4.689 4.550 0.000 0.000 0.255 163 Y C -0.436 175.283 175.900 -0.301 0.000 1.051 163 Y CA 0.517 58.520 58.100 -0.161 0.000 1.097 163 Y CB -1.949 36.504 38.460 -0.012 0.000 1.034 163 Y HN -0.220 nan 8.280 nan 0.000 0.479 164 P HA -0.080 nan 4.420 nan 0.000 0.221 164 P C 1.343 178.367 177.300 -0.461 0.000 1.150 164 P CA 2.077 65.034 63.100 -0.238 0.000 0.800 164 P CB -0.169 31.450 31.700 -0.135 0.000 0.787 165 G N -0.082 108.356 108.800 -0.603 0.000 2.598 165 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.215 165 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.215 165 G C 1.278 175.760 174.900 -0.696 0.000 1.131 165 G CA 0.190 44.704 45.100 -0.976 0.000 0.785 165 G HN 0.367 nan 8.290 nan 0.000 0.539 166 Q N -0.474 118.885 119.800 -0.734 0.000 2.175 166 Q HA 0.212 4.552 4.340 -0.000 0.000 0.225 166 Q C -0.053 175.601 176.000 -0.576 0.000 0.837 166 Q CA -0.312 54.793 55.803 -1.162 0.000 1.032 166 Q CB 0.531 28.452 28.738 -1.362 0.000 1.137 166 Q HN 0.558 nan 8.270 nan 0.000 0.483 167 E N 1.843 121.827 120.200 -0.360 0.000 2.199 167 E HA -0.242 4.108 4.350 -0.000 0.000 0.208 167 E C -0.875 175.542 176.600 -0.305 0.000 1.310 167 E CA 0.150 56.384 56.400 -0.276 0.000 0.709 167 E CB -0.301 29.389 29.700 -0.017 0.000 1.127 167 E HN 0.344 nan 8.360 nan 0.000 0.354 168 R N -0.042 120.265 120.500 -0.321 0.000 2.357 168 R HA 0.184 4.524 4.340 -0.000 0.000 0.296 168 R C 0.300 176.462 176.300 -0.230 0.000 1.052 168 R CA -0.031 55.975 56.100 -0.156 0.000 0.988 168 R CB 0.463 30.737 30.300 -0.044 0.000 1.025 168 R HN 0.234 nan 8.270 nan 0.000 0.469 169 Y N -0.066 120.264 120.300 0.051 0.000 2.445 169 Y HA 0.016 4.566 4.550 -0.000 0.000 0.247 169 Y C 0.532 176.458 175.900 0.043 0.000 1.129 169 Y CA -0.330 57.794 58.100 0.041 0.000 1.251 169 Y CB 0.674 39.149 38.460 0.024 0.000 1.176 169 Y HN 0.559 nan 8.280 nan 0.000 0.522 170 D N 1.717 122.231 120.400 0.190 0.000 2.767 170 D HA 0.035 4.675 4.640 -0.000 0.000 0.231 170 D C 0.218 176.578 176.300 0.101 0.000 1.105 170 D CA 0.381 54.466 54.000 0.142 0.000 1.024 170 D CB -0.228 40.665 40.800 0.155 0.000 1.123 170 D HN 0.244 nan 8.370 nan 0.000 0.470 171 T N -3.865 110.720 114.554 0.052 0.000 2.812 171 T HA 0.170 4.520 4.350 -0.000 0.000 0.294 171 T C 0.787 175.492 174.700 0.009 0.000 1.159 171 T CA -0.967 61.115 62.100 -0.030 0.000 1.008 171 T CB 1.290 70.116 68.868 -0.070 0.000 1.289 171 T HN 0.099 nan 8.240 nan 0.000 0.514 172 Y N 1.520 121.750 120.300 -0.116 0.000 2.081 172 Y HA -0.191 4.359 4.550 -0.000 0.000 0.280 172 Y C 2.784 178.663 175.900 -0.036 0.000 1.163 172 Y CA 2.816 60.872 58.100 -0.073 0.000 1.135 172 Y CB -0.259 38.148 38.460 -0.089 0.000 0.970 172 Y HN 0.773 nan 8.280 nan 0.000 0.498 173 S N -1.044 114.567 115.700 -0.148 0.000 2.425 173 S HA 0.120 4.590 4.470 -0.000 0.000 0.225 173 S C 1.830 176.373 174.600 -0.095 0.000 1.024 173 S CA 0.665 58.749 58.200 -0.192 0.000 0.951 173 S CB -0.451 62.723 63.200 -0.043 0.000 0.796 173 S HN 1.001 nan 8.310 nan 0.000 0.498 174 G N 2.254 111.043 108.800 -0.017 0.000 2.153 174 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 174 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 174 G C 0.032 175.035 174.900 0.172 0.000 0.994 174 G CA 0.497 45.640 45.100 0.071 0.000 0.698 174 G HN 1.017 nan 8.290 nan 0.000 0.521 175 R N -1.831 118.740 120.500 0.119 0.000 2.836 175 R HA 0.843 5.183 4.340 -0.000 0.000 0.269 175 R C -1.391 174.944 176.300 0.058 0.000 1.010 175 R CA -0.995 55.208 56.100 0.171 0.000 0.930 175 R CB 1.972 32.337 30.300 0.108 0.000 1.218 175 R HN 0.311 nan 8.270 nan 0.000 0.473 176 V N 1.473 121.441 119.914 0.091 0.000 2.638 176 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 176 V C -0.033 176.129 176.094 0.113 0.000 1.052 176 V CA -1.041 61.262 62.300 0.005 0.000 0.885 176 V CB 1.933 33.644 31.823 -0.186 0.000 0.999 176 V HN 0.646 nan 8.190 nan 0.000 0.424 177 V N 5.755 125.753 119.914 0.140 0.000 2.901 177 V HA 0.059 4.179 4.120 -0.000 0.000 0.307 177 V C 1.875 178.075 176.094 0.176 0.000 1.084 177 V CA 0.804 63.203 62.300 0.165 0.000 1.184 177 V CB 0.896 32.840 31.823 0.201 0.000 0.941 177 V HN 0.982 nan 8.190 nan 0.000 0.493 178 R N 3.452 124.028 120.500 0.127 0.000 2.134 178 R HA -0.284 4.056 4.340 -0.000 0.000 0.248 178 R C 1.977 178.319 176.300 0.069 0.000 1.143 178 R CA 2.847 59.001 56.100 0.091 0.000 0.957 178 R CB -0.736 29.604 30.300 0.067 0.000 0.867 178 R HN 1.020 nan 8.270 nan 0.000 0.441 179 H N -0.906 118.146 119.070 -0.031 0.000 2.426 179 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 179 H C 1.155 176.301 175.328 -0.303 0.000 1.107 179 H CA 2.408 58.339 56.048 -0.196 0.000 1.298 179 H CB -0.207 29.379 29.762 -0.294 0.000 1.377 179 H HN 0.309 nan 8.280 nan 0.000 0.519 180 F N -0.148 119.797 119.950 -0.009 0.000 2.695 180 F HA 0.184 4.711 4.527 -0.000 0.000 0.303 180 F C 0.710 176.482 175.800 -0.046 0.000 1.091 180 F CA -0.405 57.562 58.000 -0.055 0.000 1.300 180 F CB 0.369 39.390 39.000 0.034 0.000 1.071 180 F HN -0.179 nan 8.300 nan 0.000 0.578 181 K N 0.933 121.403 120.400 0.117 0.000 2.447 181 K HA 0.165 4.485 4.320 -0.000 0.000 0.281 181 K C 1.162 177.779 176.600 0.028 0.000 1.031 181 K CA 0.812 57.170 56.287 0.119 0.000 1.019 181 K CB 0.139 32.703 32.500 0.106 0.000 0.918 181 K HN 0.397 nan 8.250 nan 0.000 0.476 182 G N 1.841 110.674 108.800 0.055 0.000 2.162 182 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 182 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 182 G C 1.046 175.871 174.900 -0.125 0.000 0.976 182 G CA 0.973 46.058 45.100 -0.026 0.000 0.655 182 G HN 0.606 nan 8.290 nan 0.000 0.533 183 S N -0.588 115.041 115.700 -0.119 0.000 2.371 183 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 183 S C 2.265 176.631 174.600 -0.390 0.000 1.029 183 S CA 1.644 59.634 58.200 -0.349 0.000 0.978 183 S CB -0.309 62.851 63.200 -0.066 0.000 0.833 183 S HN 0.656 nan 8.310 nan 0.000 0.466 184 M N 1.625 121.244 119.600 0.030 0.000 2.108 184 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 184 M C 2.402 178.719 176.300 0.028 0.000 1.066 184 M CA 2.111 57.522 55.300 0.183 0.000 1.107 184 M CB -0.274 32.492 32.600 0.278 0.000 1.356 184 M HN 0.528 nan 8.290 nan 0.000 0.406 185 E N -0.166 120.018 120.200 -0.027 0.000 2.110 185 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 185 E C 1.778 178.321 176.600 -0.095 0.000 0.988 185 E CA 1.668 58.044 56.400 -0.040 0.000 0.804 185 E CB -0.022 29.655 29.700 -0.038 0.000 0.745 185 E HN 0.576 nan 8.360 nan 0.000 0.458 186 E N -0.029 120.032 120.200 -0.232 0.000 2.051 186 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 186 E C 1.633 178.118 176.600 -0.192 0.000 0.991 186 E CA 1.887 58.099 56.400 -0.313 0.000 0.799 186 E CB -0.367 28.984 29.700 -0.581 0.000 0.748 186 E HN 0.425 nan 8.360 nan 0.000 0.449 187 W N 0.648 121.939 121.300 -0.016 0.000 2.388 187 W HA -0.124 4.536 4.660 -0.000 0.000 0.294 187 W C 2.515 178.995 176.519 -0.065 0.000 1.212 187 W CA 0.496 57.809 57.345 -0.055 0.000 1.271 187 W CB -0.194 29.194 29.460 -0.119 0.000 1.126 187 W HN 0.158 nan 8.180 nan 0.000 0.535 188 Q N 0.575 120.453 119.800 0.129 0.000 2.030 188 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 188 Q C 2.545 178.577 176.000 0.053 0.000 0.986 188 Q CA 1.858 57.698 55.803 0.062 0.000 0.843 188 Q CB -0.697 28.061 28.738 0.034 0.000 0.904 188 Q HN 0.324 nan 8.270 nan 0.000 0.420 189 A N 0.703 123.543 122.820 0.034 0.000 1.978 189 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 189 A C 1.874 179.484 177.584 0.043 0.000 1.170 189 A CA 1.368 53.419 52.037 0.024 0.000 0.636 189 A CB -0.443 18.555 19.000 -0.002 0.000 0.810 189 A HN 0.329 nan 8.150 nan 0.000 0.448 190 M N -1.153 118.493 119.600 0.077 0.000 2.628 190 M HA 0.179 4.659 4.480 -0.000 0.000 0.232 190 M C 1.303 177.651 176.300 0.081 0.000 1.128 190 M CA 0.712 56.069 55.300 0.094 0.000 1.040 190 M CB 0.109 32.808 32.600 0.166 0.000 1.608 190 M HN 0.608 nan 8.290 nan 0.000 0.507 191 G N 0.659 109.501 108.800 0.069 0.000 2.143 191 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.249 191 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.249 191 G C 0.100 175.023 174.900 0.037 0.000 0.981 191 G CA -0.183 44.951 45.100 0.056 0.000 0.665 191 G HN 0.327 nan 8.290 nan 0.000 0.528 192 V N 1.545 121.481 119.914 0.037 0.000 2.673 192 V HA 0.188 4.308 4.120 -0.000 0.000 0.303 192 V C 1.855 177.903 176.094 -0.077 0.000 1.046 192 V CA 1.159 63.439 62.300 -0.033 0.000 1.126 192 V CB 1.240 33.026 31.823 -0.061 0.000 0.934 192 V HN 0.402 nan 8.190 nan 0.000 0.487 193 M N 3.185 122.723 119.600 -0.103 0.000 2.287 193 M HA 0.107 4.587 4.480 -0.000 0.000 0.266 193 M C 0.606 176.807 176.300 -0.166 0.000 1.079 193 M CA 0.980 56.204 55.300 -0.127 0.000 1.146 193 M CB 0.023 32.569 32.600 -0.090 0.000 1.374 193 M HN 0.959 nan 8.290 nan 0.000 0.435 194 N N -1.599 116.981 118.700 -0.199 0.000 3.185 194 N HA 0.170 4.910 4.740 -0.000 0.000 0.238 194 N C -1.979 173.376 175.510 -0.258 0.000 1.451 194 N CA -0.675 52.264 53.050 -0.186 0.000 0.888 194 N CB 1.147 39.580 38.487 -0.089 0.000 1.413 194 N HN 0.001 nan 8.380 nan 0.000 0.511 195 Y N -0.446 119.804 120.300 -0.083 0.000 2.409 195 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 195 Y C 0.251 176.101 175.900 -0.084 0.000 1.033 195 Y CA -0.339 57.700 58.100 -0.103 0.000 1.094 195 Y CB 1.798 40.180 38.460 -0.131 0.000 1.210 195 Y HN 0.786 nan 8.280 nan 0.000 0.456 196 E N 0.273 120.539 120.200 0.109 0.000 2.391 196 E HA 0.481 4.831 4.350 -0.000 0.000 0.256 196 E C -0.988 175.640 176.600 0.046 0.000 0.975 196 E CA -0.790 55.648 56.400 0.063 0.000 0.881 196 E CB 1.150 30.874 29.700 0.040 0.000 1.728 196 E HN 0.523 nan 8.360 nan 0.000 0.446 197 M N -0.604 119.017 119.600 0.035 0.000 2.289 197 M HA 0.333 4.813 4.480 -0.000 0.000 0.335 197 M C -0.120 176.189 176.300 0.015 0.000 0.961 197 M CA 0.248 55.563 55.300 0.025 0.000 1.018 197 M CB 0.692 33.312 32.600 0.034 0.000 1.678 197 M HN 0.512 nan 8.290 nan 0.000 0.589 198 E N -0.806 119.401 120.200 0.011 0.000 2.568 198 E HA 0.069 4.420 4.350 -0.000 0.000 0.220 198 E C 1.783 178.379 176.600 -0.007 0.000 0.869 198 E CA 0.516 56.918 56.400 0.003 0.000 1.268 198 E CB 0.436 30.140 29.700 0.007 0.000 1.252 198 E HN 0.299 nan 8.360 nan 0.000 0.606 199 S N 0.714 116.411 115.700 -0.005 0.000 2.383 199 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 199 S C 2.207 176.798 174.600 -0.015 0.000 1.026 199 S CA 0.854 59.047 58.200 -0.011 0.000 0.981 199 S CB -0.189 63.006 63.200 -0.008 0.000 0.818 199 S HN 0.217 nan 8.310 nan 0.000 0.472 200 A N 1.859 124.674 122.820 -0.009 0.000 1.902 200 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 200 A C 2.429 180.012 177.584 -0.001 0.000 1.181 200 A CA 2.166 54.205 52.037 0.003 0.000 0.623 200 A CB -1.675 17.332 19.000 0.013 0.000 0.818 200 A HN 0.576 nan 8.150 nan 0.000 0.443 201 T N 0.051 114.596 114.554 -0.014 0.000 2.701 201 T HA -0.120 4.230 4.350 -0.000 0.000 0.263 201 T C 1.875 176.494 174.700 -0.135 0.000 1.040 201 T CA 1.460 63.535 62.100 -0.041 0.000 1.147 201 T CB -0.465 68.388 68.868 -0.025 0.000 0.865 201 T HN 0.334 nan 8.240 nan 0.000 0.426 202 L N 1.183 122.333 121.223 -0.120 0.000 1.990 202 L HA -0.060 4.280 4.340 -0.000 0.000 0.213 202 L C 2.182 178.961 176.870 -0.152 0.000 1.072 202 L CA 1.762 56.501 54.840 -0.168 0.000 0.755 202 L CB -0.795 41.203 42.059 -0.101 0.000 0.889 202 L HN 0.261 nan 8.230 nan 0.000 0.432 203 L N -1.493 119.688 121.223 -0.069 0.000 2.093 203 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 203 L C 2.328 179.198 176.870 -0.001 0.000 1.085 203 L CA 1.567 56.396 54.840 -0.020 0.000 0.755 203 L CB -1.115 40.953 42.059 0.015 0.000 0.904 203 L HN 0.303 nan 8.230 nan 0.000 0.435 204 T N 0.671 115.220 114.554 -0.008 0.000 2.737 204 T HA -0.204 4.146 4.350 -0.000 0.000 0.265 204 T C 1.871 176.481 174.700 -0.151 0.000 1.038 204 T CA 1.846 63.963 62.100 0.029 0.000 1.144 204 T CB -0.240 68.666 68.868 0.063 0.000 0.866 204 T HN 0.435 nan 8.240 nan 0.000 0.434 205 M N 0.237 119.609 119.600 -0.379 0.000 2.229 205 M HA -0.012 4.468 4.480 -0.000 0.000 0.264 205 M C 2.158 178.203 176.300 -0.424 0.000 1.063 205 M CA 1.489 56.334 55.300 -0.758 0.000 1.114 205 M CB -1.027 30.677 32.600 -1.494 0.000 1.387 205 M HN 0.181 nan 8.290 nan 0.000 0.420 206 C N 1.218 120.357 119.300 -0.267 0.000 2.505 206 C HA 0.231 4.691 4.460 -0.000 0.000 0.279 206 C C 3.248 178.226 174.990 -0.021 0.000 1.316 206 C CA 0.844 59.781 59.018 -0.136 0.000 1.720 206 C CB -1.019 26.671 27.740 -0.083 0.000 2.050 206 C HN 0.758 nan 8.230 nan 0.000 0.493 207 A N 1.028 123.872 122.820 0.040 0.000 2.070 207 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 207 A C 2.127 179.818 177.584 0.178 0.000 1.159 207 A CA 2.030 54.167 52.037 0.167 0.000 0.656 207 A CB -0.539 18.642 19.000 0.302 0.000 0.800 207 A HN 0.703 nan 8.150 nan 0.000 0.453 208 S N -1.944 113.740 115.700 -0.025 0.000 2.556 208 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 208 S C 0.921 175.481 174.600 -0.066 0.000 0.970 208 S CA 0.215 58.306 58.200 -0.183 0.000 0.912 208 S CB 0.077 62.964 63.200 -0.522 0.000 0.790 208 S HN 0.628 nan 8.310 nan 0.000 0.504 209 Q N 0.225 120.011 119.800 -0.023 0.000 2.086 209 Q HA 0.339 4.679 4.340 -0.000 0.000 0.220 209 Q C 0.648 176.667 176.000 0.032 0.000 0.792 209 Q CA 0.059 55.865 55.803 0.005 0.000 1.062 209 Q CB 1.106 29.838 28.738 -0.009 0.000 1.198 209 Q HN 0.624 nan 8.270 nan 0.000 0.466 210 G N 1.566 110.396 108.800 0.049 0.000 2.160 210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.251 210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.251 210 G C -0.086 174.859 174.900 0.074 0.000 1.008 210 G CA 0.200 45.338 45.100 0.063 0.000 0.724 210 G HN 0.256 nan 8.290 nan 0.000 0.514 211 L N -0.354 120.918 121.223 0.080 0.000 2.322 211 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 211 L C 1.043 177.994 176.870 0.135 0.000 1.036 211 L CA -1.107 53.813 54.840 0.133 0.000 0.807 211 L CB 1.215 43.376 42.059 0.170 0.000 1.226 211 L HN 0.071 nan 8.230 nan 0.000 0.433 212 R N 1.881 122.473 120.500 0.154 0.000 2.357 212 R HA 0.731 5.071 4.340 -0.000 0.000 0.296 212 R C -0.620 175.787 176.300 0.178 0.000 1.052 212 R CA -0.430 55.747 56.100 0.129 0.000 0.988 212 R CB 1.379 31.730 30.300 0.085 0.000 1.025 212 R HN 0.715 nan 8.270 nan 0.000 0.469 213 A N 1.453 124.351 122.820 0.130 0.000 2.449 213 A HA 0.784 5.104 4.320 -0.000 0.000 0.302 213 A C -0.664 176.967 177.584 0.079 0.000 1.048 213 A CA -0.633 51.482 52.037 0.130 0.000 0.708 213 A CB 2.149 21.201 19.000 0.087 0.000 1.274 213 A HN 0.761 nan 8.150 nan 0.000 0.410 214 G N -0.315 108.528 108.800 0.071 0.000 2.630 214 G HA2 0.695 4.655 3.960 -0.000 0.000 0.296 214 G HA3 0.695 4.655 3.960 -0.000 0.000 0.296 214 G C -1.163 173.761 174.900 0.039 0.000 1.285 214 G CA -0.598 44.526 45.100 0.041 0.000 0.958 214 G HN 1.117 nan 8.290 nan 0.000 0.479 215 M N 1.321 120.936 119.600 0.025 0.000 2.224 215 M HA 0.673 5.153 4.480 -0.000 0.000 0.281 215 M C -1.878 174.432 176.300 0.017 0.000 1.025 215 M CA -0.790 54.523 55.300 0.022 0.000 0.954 215 M CB 1.854 34.463 32.600 0.016 0.000 1.639 215 M HN 0.716 nan 8.290 nan 0.000 0.461 216 V N 4.089 124.014 119.914 0.019 0.000 2.841 216 V HA 1.052 5.172 4.120 -0.000 0.000 0.310 216 V C -1.614 174.492 176.094 0.020 0.000 1.090 216 V CA 0.187 62.498 62.300 0.018 0.000 0.930 216 V CB 1.980 33.813 31.823 0.017 0.000 1.014 216 V HN 1.221 nan 8.190 nan 0.000 0.425 217 A N 3.639 126.472 122.820 0.021 0.000 2.587 217 A HA 0.934 5.254 4.320 -0.000 0.000 0.293 217 A C -0.269 177.328 177.584 0.022 0.000 1.087 217 A CA -0.197 51.852 52.037 0.021 0.000 0.692 217 A CB 1.900 20.911 19.000 0.019 0.000 1.291 217 A HN 1.612 nan 8.150 nan 0.000 0.407 218 G N -0.031 108.782 108.800 0.022 0.000 2.343 218 G HA2 0.528 4.488 3.960 -0.000 0.000 0.319 218 G HA3 0.528 4.488 3.960 -0.000 0.000 0.319 218 G C -0.489 174.418 174.900 0.012 0.000 1.126 218 G CA -0.352 44.758 45.100 0.017 0.000 0.889 218 G HN 0.893 nan 8.290 nan 0.000 0.457 219 V N 3.640 123.556 119.914 0.004 0.000 2.479 219 V HA 0.086 4.206 4.120 -0.000 0.000 0.281 219 V C 1.346 177.443 176.094 0.004 0.000 1.031 219 V CA 0.292 62.592 62.300 0.001 0.000 1.038 219 V CB 0.635 32.452 31.823 -0.010 0.000 0.981 219 V HN 0.767 nan 8.190 nan 0.000 0.478 220 I N 3.122 123.700 120.570 0.013 0.000 4.227 220 I HA 0.524 4.694 4.170 -0.000 0.000 0.334 220 I C 0.208 176.338 176.117 0.021 0.000 1.341 220 I CA 0.254 61.565 61.300 0.018 0.000 1.123 220 I CB 1.051 39.067 38.000 0.028 0.000 1.097 220 I HN 0.423 nan 8.210 nan 0.000 0.399 221 V N 1.256 121.180 119.914 0.016 0.000 3.120 221 V HA 0.478 4.598 4.120 -0.000 0.000 0.303 221 V C -1.763 174.331 176.094 -0.000 0.000 1.238 221 V CA -0.577 61.731 62.300 0.014 0.000 1.008 221 V CB 2.518 34.356 31.823 0.025 0.000 1.064 221 V HN 0.344 nan 8.190 nan 0.000 0.434 222 N N 3.886 122.585 118.700 -0.003 0.000 2.443 222 N HA 0.375 5.115 4.740 -0.000 0.000 0.269 222 N C 0.482 175.993 175.510 0.001 0.000 0.985 222 N CA -0.612 52.430 53.050 -0.014 0.000 0.921 222 N CB 1.690 40.160 38.487 -0.027 0.000 1.195 222 N HN 0.592 nan 8.380 nan 0.000 0.492 223 R N 1.067 121.573 120.500 0.010 0.000 2.328 223 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 223 R C 1.481 177.799 176.300 0.030 0.000 1.056 223 R CA 0.833 56.952 56.100 0.031 0.000 1.016 223 R CB -0.534 29.808 30.300 0.070 0.000 0.872 223 R HN 0.706 nan 8.270 nan 0.000 0.471 224 T N -3.200 111.361 114.554 0.012 0.000 3.111 224 T HA 0.063 4.413 4.350 -0.000 0.000 0.236 224 T C 1.086 175.791 174.700 0.008 0.000 0.984 224 T CA -0.288 61.819 62.100 0.011 0.000 1.195 224 T CB 0.216 69.084 68.868 0.001 0.000 0.929 224 T HN 0.058 nan 8.240 nan 0.000 0.431 239 S N 0.615 116.334 115.700 0.031 0.000 2.419 239 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 239 S C 1.434 176.040 174.600 0.009 0.000 1.019 239 S CA 1.235 59.438 58.200 0.005 0.000 0.982 239 S CB -0.356 62.838 63.200 -0.009 0.000 0.789 239 S HN 0.298 nan 8.310 nan 0.000 0.490 240 H N 1.018 120.079 119.070 -0.014 0.000 2.343 240 H HA 0.177 4.733 4.556 -0.000 0.000 0.303 240 H C 2.411 177.731 175.328 -0.013 0.000 1.068 240 H CA 1.347 57.387 56.048 -0.013 0.000 1.359 240 H CB -0.398 29.359 29.762 -0.009 0.000 1.402 240 H HN 0.393 nan 8.280 nan 0.000 0.515 241 A N 0.520 123.433 122.820 0.154 0.000 1.883 241 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 241 A C 2.810 180.418 177.584 0.040 0.000 1.186 241 A CA 1.822 53.910 52.037 0.084 0.000 0.624 241 A CB -1.030 18.003 19.000 0.054 0.000 0.822 241 A HN 0.257 nan 8.150 nan 0.000 0.444 242 V N 0.357 120.284 119.914 0.020 0.000 2.380 242 V HA -0.292 3.828 4.120 -0.000 0.000 0.251 242 V C 2.595 178.676 176.094 -0.021 0.000 1.063 242 V CA 2.566 64.862 62.300 -0.007 0.000 1.055 242 V CB -0.686 31.124 31.823 -0.021 0.000 0.657 242 V HN 0.680 nan 8.190 nan 0.000 0.455 243 K N 0.482 120.860 120.400 -0.036 0.000 2.057 243 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 243 K C 1.815 178.391 176.600 -0.039 0.000 1.049 243 K CA 1.674 57.924 56.287 -0.061 0.000 0.931 243 K CB -0.450 31.973 32.500 -0.128 0.000 0.714 243 K HN 0.456 nan 8.250 nan 0.000 0.440 244 I N -0.340 120.223 120.570 -0.012 0.000 2.252 244 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 244 I C 2.170 178.284 176.117 -0.005 0.000 1.102 244 I CA 0.863 62.163 61.300 0.001 0.000 1.385 244 I CB -0.222 37.797 38.000 0.032 0.000 1.064 244 I HN 0.027 nan 8.210 nan 0.000 0.414 245 V N 0.437 120.351 119.914 -0.001 0.000 2.407 245 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 245 V C 2.351 178.438 176.094 -0.011 0.000 1.055 245 V CA 1.646 63.944 62.300 -0.003 0.000 1.049 245 V CB 0.122 31.947 31.823 0.004 0.000 0.662 245 V HN 0.214 nan 8.190 nan 0.000 0.455 246 V N 0.038 119.941 119.914 -0.017 0.000 2.358 246 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 246 V C 2.500 178.581 176.094 -0.022 0.000 1.047 246 V CA 2.218 64.505 62.300 -0.021 0.000 1.035 246 V CB -0.642 31.165 31.823 -0.027 0.000 0.658 246 V HN 0.676 nan 8.190 nan 0.000 0.452 247 E N 0.848 121.034 120.200 -0.024 0.000 2.150 247 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 247 E C 2.077 178.663 176.600 -0.024 0.000 0.985 247 E CA 1.518 57.903 56.400 -0.024 0.000 0.814 247 E CB -0.398 29.286 29.700 -0.026 0.000 0.752 247 E HN 0.510 nan 8.360 nan 0.000 0.466 248 A N 0.856 123.663 122.820 -0.023 0.000 1.898 248 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 248 A C 2.468 180.036 177.584 -0.026 0.000 1.181 248 A CA 1.913 53.934 52.037 -0.026 0.000 0.620 248 A CB -1.073 17.913 19.000 -0.023 0.000 0.819 248 A HN 0.389 nan 8.150 nan 0.000 0.442 249 A N 0.209 123.015 122.820 -0.022 0.000 1.892 249 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 249 A C 2.224 179.793 177.584 -0.025 0.000 1.188 249 A CA 1.757 53.780 52.037 -0.024 0.000 0.631 249 A CB -0.559 18.427 19.000 -0.022 0.000 0.822 249 A HN 0.590 nan 8.150 nan 0.000 0.447 250 R N -0.689 119.798 120.500 -0.022 0.000 2.103 250 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 250 R C 2.269 178.556 176.300 -0.021 0.000 1.142 250 R CA 1.759 57.847 56.100 -0.020 0.000 0.960 250 R CB -0.363 29.926 30.300 -0.019 0.000 0.858 250 R HN 0.514 nan 8.270 nan 0.000 0.439 251 R N 0.454 120.940 120.500 -0.024 0.000 2.285 251 R HA -0.011 4.329 4.340 -0.000 0.000 0.213 251 R C 1.663 177.947 176.300 -0.027 0.000 1.068 251 R CA 0.734 56.818 56.100 -0.026 0.000 1.004 251 R CB -0.024 30.256 30.300 -0.032 0.000 0.873 251 R HN 0.236 nan 8.270 nan 0.000 0.467 252 L N 0.254 121.461 121.223 -0.027 0.000 2.640 252 L HA 0.188 4.528 4.340 -0.000 0.000 0.230 252 L C 0.586 177.442 176.870 -0.024 0.000 1.123 252 L CA -0.250 54.574 54.840 -0.026 0.000 0.900 252 L CB 0.116 42.158 42.059 -0.028 0.000 1.146 252 L HN 0.048 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502