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 1nhi_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHXMPIQVLP PQLANQIAAG EVVERPASVV KELVENSLDA GATRIDIDIE DATA SEQUENCE RGGAKLIRIR DNGCGIKKDE LALALARHAT SKIASLDDLE AIISLGFRGE DATA SEQUENCE ALASISSVSR LTLTSRTAEQ QEAWQAYAEG RDMNVTVKPA AHPVGTTLEV DATA SEQUENCE LDLFYNTPAR RKFLRTEKTE FNHIDEIIRR IALARFDVTI NLSHNGKIVR DATA SEQUENCE QYRAVPEGGQ KERRLGAICG TAFLEQALAI EWQHGDLTLR GWVADPNHTT DATA SEQUENCE PALAEIQYCY VNGRMMRDRL INHAIRQACE DKLGADQQPA FVLYLEIDPH DATA SEQUENCE QVDVNVHPAK HEVRFHQSRL VHDFIYQGVL SVLQ 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.624 174.600 0.040 0.000 1.055 -2 S CA 0.000 58.221 58.200 0.034 0.000 1.107 -2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 2 P HA 0.419 nan 4.420 nan 0.000 0.277 2 P C -0.977 176.310 177.300 -0.021 0.000 1.240 2 P CA -0.306 62.767 63.100 -0.045 0.000 0.798 2 P CB 0.733 32.404 31.700 -0.049 0.000 0.979 3 I N 1.608 122.168 120.570 -0.016 0.000 2.533 3 I HA 0.108 4.279 4.170 0.001 0.000 0.284 3 I C 0.884 176.996 176.117 -0.009 0.000 1.109 3 I CA 0.543 61.838 61.300 -0.009 0.000 1.412 3 I CB -0.051 37.944 38.000 -0.008 0.000 1.396 3 I HN 0.387 nan 8.210 nan 0.000 0.543 4 Q N 4.750 124.547 119.800 -0.005 0.000 2.345 4 Q HA 0.425 4.766 4.340 0.001 0.000 0.275 4 Q C -1.311 174.690 176.000 0.000 0.000 1.063 4 Q CA -0.765 55.036 55.803 -0.004 0.000 0.819 4 Q CB 2.783 31.518 28.738 -0.004 0.000 1.356 4 Q HN 0.430 nan 8.270 nan 0.000 0.418 5 V N 4.026 123.941 119.914 0.002 0.000 2.655 5 V HA 0.045 4.166 4.120 0.001 0.000 0.300 5 V C 0.374 176.472 176.094 0.007 0.000 1.044 5 V CA 0.183 62.486 62.300 0.006 0.000 1.095 5 V CB 0.367 32.195 31.823 0.008 0.000 0.952 5 V HN 0.706 nan 8.190 nan 0.000 0.485 6 L N 6.683 127.912 121.223 0.010 0.000 2.439 6 L HA 0.285 4.626 4.340 0.001 0.000 0.269 6 L C -2.000 174.875 176.870 0.010 0.000 1.179 6 L CA -1.489 53.356 54.840 0.009 0.000 0.828 6 L CB 0.312 42.376 42.059 0.009 0.000 1.106 6 L HN 0.474 nan 8.230 nan 0.000 0.467 7 P HA 0.061 nan 4.420 nan 0.000 0.268 7 P C -2.045 175.259 177.300 0.008 0.000 1.204 7 P CA -0.922 62.183 63.100 0.008 0.000 0.768 7 P CB 0.257 31.961 31.700 0.006 0.000 0.842 8 P HA -0.283 nan 4.420 nan 0.000 0.217 8 P C 1.562 178.863 177.300 0.001 0.000 1.162 8 P CA 1.629 64.733 63.100 0.005 0.000 0.901 8 P CB -0.032 31.672 31.700 0.007 0.000 0.793 9 Q N -1.089 118.715 119.800 0.006 0.000 2.050 9 Q HA -0.193 4.147 4.340 0.001 0.000 0.202 9 Q C 2.049 178.049 176.000 0.001 0.000 0.980 9 Q CA 1.286 57.093 55.803 0.007 0.000 0.840 9 Q CB -0.708 28.038 28.738 0.013 0.000 0.898 9 Q HN 0.073 nan 8.270 nan 0.000 0.424 10 L N 0.540 121.763 121.223 -0.001 0.000 2.046 10 L HA -0.077 4.264 4.340 0.001 0.000 0.208 10 L C 2.182 179.049 176.870 -0.004 0.000 1.077 10 L CA 2.169 57.007 54.840 -0.004 0.000 0.747 10 L CB -0.887 41.170 42.059 -0.003 0.000 0.896 10 L HN 0.253 nan 8.230 nan 0.000 0.432 11 A N -0.408 122.411 122.820 -0.001 0.000 1.908 11 A HA -0.228 4.092 4.320 0.001 0.000 0.218 11 A C 2.119 179.696 177.584 -0.011 0.000 1.181 11 A CA 1.915 53.952 52.037 -0.001 0.000 0.627 11 A CB -0.796 18.209 19.000 0.009 0.000 0.818 11 A HN 0.615 nan 8.150 nan 0.000 0.445 12 N N -0.234 118.455 118.700 -0.018 0.000 2.244 12 N HA -0.144 4.596 4.740 0.001 0.000 0.183 12 N C 1.880 177.383 175.510 -0.011 0.000 1.016 12 N CA 1.430 54.463 53.050 -0.028 0.000 0.866 12 N CB -0.359 38.112 38.487 -0.027 0.000 0.980 12 N HN 0.676 nan 8.380 nan 0.000 0.430 13 Q N 0.325 120.124 119.800 -0.001 0.000 2.167 13 Q HA 0.037 4.378 4.340 0.001 0.000 0.202 13 Q C 2.068 178.068 176.000 0.001 0.000 0.970 13 Q CA 0.710 56.519 55.803 0.010 0.000 0.855 13 Q CB 0.052 28.794 28.738 0.006 0.000 0.911 13 Q HN 0.403 nan 8.270 nan 0.000 0.438 14 I N 0.516 121.080 120.570 -0.010 0.000 2.315 14 I HA -0.240 3.931 4.170 0.001 0.000 0.248 14 I C 2.345 178.447 176.117 -0.025 0.000 1.117 14 I CA 0.866 62.155 61.300 -0.019 0.000 1.404 14 I CB -0.295 37.695 38.000 -0.016 0.000 1.071 14 I HN 0.147 nan 8.210 nan 0.000 0.419 15 A N 0.668 123.474 122.820 -0.024 0.000 1.930 15 A HA -0.075 4.246 4.320 0.001 0.000 0.217 15 A C 2.525 180.089 177.584 -0.033 0.000 1.175 15 A CA 1.544 53.559 52.037 -0.036 0.000 0.627 15 A CB -0.667 18.306 19.000 -0.044 0.000 0.815 15 A HN 0.409 nan 8.150 nan 0.000 0.443 16 A N -0.371 122.444 122.820 -0.009 0.000 1.972 16 A HA 0.134 4.455 4.320 0.001 0.000 0.219 16 A C 2.332 179.934 177.584 0.031 0.000 1.169 16 A CA 1.743 53.793 52.037 0.023 0.000 0.635 16 A CB -1.251 17.789 19.000 0.067 0.000 0.810 16 A HN 0.714 nan 8.150 nan 0.000 0.446 17 G N -0.527 108.274 108.800 0.001 0.000 2.448 17 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 17 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 17 G C 1.371 176.242 174.900 -0.048 0.000 1.127 17 G CA 1.050 46.131 45.100 -0.032 0.000 0.766 17 G HN 0.665 nan 8.290 nan 0.000 0.552 18 E N -0.788 119.378 120.200 -0.057 0.000 2.318 18 E HA 0.113 4.464 4.350 0.001 0.000 0.193 18 E C 2.347 178.890 176.600 -0.095 0.000 0.998 18 E CA 0.121 56.466 56.400 -0.092 0.000 0.859 18 E CB 0.451 30.076 29.700 -0.125 0.000 0.812 18 E HN 0.334 nan 8.360 nan 0.000 0.492 19 V N 0.126 120.002 119.914 -0.062 0.000 2.908 19 V HA 0.027 4.148 4.120 0.001 0.000 0.240 19 V C 0.664 176.757 176.094 -0.002 0.000 1.117 19 V CA 0.386 62.652 62.300 -0.058 0.000 1.133 19 V CB 1.043 32.825 31.823 -0.068 0.000 0.857 19 V HN -0.070 nan 8.190 nan 0.000 0.478 20 V N 2.075 122.011 119.914 0.036 0.000 2.247 20 V HA 0.201 4.322 4.120 0.001 0.000 0.262 20 V C 1.248 177.438 176.094 0.160 0.000 1.096 20 V CA 0.159 62.514 62.300 0.092 0.000 0.895 20 V CB 0.566 32.459 31.823 0.116 0.000 1.141 20 V HN 0.551 nan 8.190 nan 0.000 0.478 21 E N 5.350 125.619 120.200 0.115 0.000 2.033 21 E HA -0.022 4.329 4.350 0.001 0.000 0.189 21 E C 1.048 177.752 176.600 0.174 0.000 0.979 21 E CA 0.697 57.153 56.400 0.092 0.000 0.802 21 E CB 0.403 30.133 29.700 0.049 0.000 0.763 21 E HN 0.763 nan 8.360 nan 0.000 0.449 22 R N -2.008 118.580 120.500 0.148 0.000 2.810 22 R HA 0.309 4.650 4.340 0.001 0.000 0.266 22 R C -2.479 173.863 176.300 0.069 0.000 1.061 22 R CA -1.388 54.809 56.100 0.162 0.000 0.943 22 R CB 0.501 30.829 30.300 0.047 0.000 1.237 22 R HN -0.284 nan 8.270 nan 0.000 0.459 23 P HA -0.214 nan 4.420 nan 0.000 0.216 23 P C 1.229 178.525 177.300 -0.007 0.000 1.154 23 P CA 2.751 65.846 63.100 -0.010 0.000 0.865 23 P CB -0.091 31.619 31.700 0.017 0.000 0.789 24 A N -0.858 121.965 122.820 0.004 0.000 1.978 24 A HA -0.204 4.116 4.320 0.001 0.000 0.220 24 A C 2.303 179.890 177.584 0.006 0.000 1.170 24 A CA 2.226 54.262 52.037 -0.002 0.000 0.636 24 A CB -1.484 17.530 19.000 0.023 0.000 0.810 24 A HN 0.164 nan 8.150 nan 0.000 0.448 25 S N -0.477 115.236 115.700 0.021 0.000 2.368 25 S HA -0.113 4.358 4.470 0.001 0.000 0.224 25 S C 1.869 176.476 174.600 0.012 0.000 1.029 25 S CA 1.342 59.563 58.200 0.037 0.000 0.988 25 S CB -0.458 62.777 63.200 0.058 0.000 0.838 25 S HN 0.362 nan 8.310 nan 0.000 0.462 26 V N 1.604 121.513 119.914 -0.008 0.000 2.295 26 V HA -0.141 3.980 4.120 0.001 0.000 0.246 26 V C 2.349 178.434 176.094 -0.015 0.000 1.049 26 V CA 1.406 63.691 62.300 -0.025 0.000 1.024 26 V CB -0.786 31.004 31.823 -0.055 0.000 0.648 26 V HN 0.333 nan 8.190 nan 0.000 0.447 27 V N 0.241 120.147 119.914 -0.013 0.000 2.332 27 V HA -0.288 3.833 4.120 0.001 0.000 0.248 27 V C 2.571 178.662 176.094 -0.005 0.000 1.055 27 V CA 2.268 64.562 62.300 -0.010 0.000 1.038 27 V CB -0.749 31.062 31.823 -0.019 0.000 0.651 27 V HN 0.534 nan 8.190 nan 0.000 0.450 28 K N 0.071 120.470 120.400 -0.002 0.000 2.009 28 K HA -0.229 4.092 4.320 0.001 0.000 0.210 28 K C 2.128 178.733 176.600 0.007 0.000 1.049 28 K CA 1.864 58.155 56.287 0.007 0.000 0.929 28 K CB -0.293 32.222 32.500 0.025 0.000 0.714 28 K HN 0.420 nan 8.250 nan 0.000 0.440 29 E N 1.030 121.231 120.200 0.001 0.000 2.077 29 E HA -0.145 4.206 4.350 0.001 0.000 0.193 29 E C 2.231 178.825 176.600 -0.010 0.000 0.989 29 E CA 0.969 57.362 56.400 -0.012 0.000 0.800 29 E CB -0.249 29.436 29.700 -0.024 0.000 0.746 29 E HN 0.387 nan 8.360 nan 0.000 0.452 30 L N 0.232 121.451 121.223 -0.006 0.000 2.109 30 L HA -0.099 4.242 4.340 0.001 0.000 0.207 30 L C 2.500 179.374 176.870 0.008 0.000 1.086 30 L CA 0.604 55.444 54.840 -0.000 0.000 0.760 30 L CB -0.464 41.596 42.059 0.001 0.000 0.910 30 L HN -0.026 nan 8.230 nan 0.000 0.437 31 V N -0.105 119.814 119.914 0.009 0.000 2.453 31 V HA -0.201 3.920 4.120 0.001 0.000 0.247 31 V C 2.329 178.433 176.094 0.017 0.000 1.048 31 V CA 1.470 63.778 62.300 0.014 0.000 1.049 31 V CB -0.455 31.375 31.823 0.010 0.000 0.672 31 V HN 0.442 nan 8.190 nan 0.000 0.457 32 E N 0.299 120.509 120.200 0.015 0.000 2.153 32 E HA -0.203 4.148 4.350 0.001 0.000 0.194 32 E C 2.011 178.624 176.600 0.021 0.000 0.988 32 E CA 1.110 57.523 56.400 0.023 0.000 0.811 32 E CB -0.197 29.517 29.700 0.022 0.000 0.746 32 E HN 0.561 nan 8.360 nan 0.000 0.466 33 N N 0.460 119.167 118.700 0.012 0.000 2.142 33 N HA -0.079 4.662 4.740 0.001 0.000 0.186 33 N C 1.887 177.409 175.510 0.021 0.000 1.023 33 N CA 0.930 53.988 53.050 0.012 0.000 0.852 33 N CB -0.266 38.223 38.487 0.004 0.000 0.998 33 N HN -0.038 nan 8.380 nan 0.000 0.424 34 S N 1.065 116.779 115.700 0.023 0.000 2.368 34 S HA -0.001 4.470 4.470 0.001 0.000 0.225 34 S C 2.104 176.724 174.600 0.032 0.000 1.030 34 S CA 0.659 58.877 58.200 0.030 0.000 0.999 34 S CB -0.226 62.994 63.200 0.032 0.000 0.844 34 S HN 0.253 nan 8.310 nan 0.000 0.459 35 L N 1.314 122.556 121.223 0.031 0.000 2.017 35 L HA -0.148 4.193 4.340 0.001 0.000 0.208 35 L C 2.167 179.060 176.870 0.039 0.000 1.073 35 L CA 1.168 56.029 54.840 0.035 0.000 0.745 35 L CB -0.687 41.393 42.059 0.035 0.000 0.894 35 L HN 0.188 nan 8.230 nan 0.000 0.432 36 D N 0.355 120.779 120.400 0.040 0.000 2.182 36 D HA -0.150 4.491 4.640 0.001 0.000 0.201 36 D C 2.020 178.344 176.300 0.039 0.000 0.986 36 D CA 1.431 55.457 54.000 0.043 0.000 0.847 36 D CB 0.018 40.844 40.800 0.043 0.000 0.942 36 D HN 0.310 nan 8.370 nan 0.000 0.467 37 A N -0.348 122.492 122.820 0.035 0.000 2.235 37 A HA 0.357 4.677 4.320 0.001 0.000 0.208 37 A C 1.696 179.301 177.584 0.036 0.000 1.172 37 A CA 1.084 53.141 52.037 0.033 0.000 0.786 37 A CB -0.340 18.679 19.000 0.031 0.000 0.804 37 A HN 0.255 nan 8.150 nan 0.000 0.479 38 G N -1.920 106.902 108.800 0.037 0.000 2.137 38 G HA2 0.092 4.053 3.960 0.001 0.000 0.237 38 G HA3 0.092 4.053 3.960 0.001 0.000 0.237 38 G C 0.379 175.302 174.900 0.037 0.000 1.002 38 G CA 0.280 45.402 45.100 0.037 0.000 0.702 38 G HN 1.599 nan 8.290 nan 0.000 0.515 39 A N 0.005 122.848 122.820 0.038 0.000 2.462 39 A HA 0.675 4.996 4.320 0.001 0.000 0.243 39 A C 1.499 179.107 177.584 0.039 0.000 1.076 39 A CA 1.440 53.501 52.037 0.040 0.000 0.773 39 A CB 0.354 19.379 19.000 0.041 0.000 1.010 39 A HN 1.550 nan 8.150 nan 0.000 0.493 40 T N -0.824 113.753 114.554 0.039 0.000 3.010 40 T HA 0.300 4.651 4.350 0.001 0.000 0.257 40 T C 0.510 175.235 174.700 0.041 0.000 1.020 40 T CA 0.036 62.160 62.100 0.040 0.000 0.938 40 T CB -0.059 68.832 68.868 0.038 0.000 1.049 40 T HN 0.707 nan 8.240 nan 0.000 0.522 41 R N 0.602 121.127 120.500 0.041 0.000 2.533 41 R HA 0.692 5.032 4.340 0.001 0.000 0.288 41 R C -2.030 174.296 176.300 0.044 0.000 1.039 41 R CA -0.808 55.318 56.100 0.042 0.000 0.909 41 R CB 1.365 31.687 30.300 0.037 0.000 1.195 41 R HN 0.294 nan 8.270 nan 0.000 0.438 42 I N 3.523 124.121 120.570 0.048 0.000 2.478 42 I HA 0.282 4.453 4.170 0.001 0.000 0.287 42 I C -1.091 175.056 176.117 0.051 0.000 1.042 42 I CA -0.914 60.415 61.300 0.048 0.000 1.067 42 I CB 2.332 40.360 38.000 0.046 0.000 1.233 42 I HN 0.450 nan 8.210 nan 0.000 0.431 43 D N 7.685 128.113 120.400 0.047 0.000 2.303 43 D HA 0.526 5.166 4.640 0.001 0.000 0.236 43 D C -0.407 175.923 176.300 0.051 0.000 1.068 43 D CA -0.058 53.969 54.000 0.045 0.000 0.830 43 D CB 2.352 43.174 40.800 0.036 0.000 1.109 43 D HN 0.288 nan 8.370 nan 0.000 0.496 44 I N 2.190 122.794 120.570 0.057 0.000 2.355 44 I HA 0.199 4.370 4.170 0.001 0.000 0.288 44 I C -0.265 175.901 176.117 0.081 0.000 0.999 44 I CA -0.654 60.685 61.300 0.065 0.000 1.163 44 I CB 1.472 39.510 38.000 0.065 0.000 1.316 44 I HN -0.018 nan 8.210 nan 0.000 0.454 45 D N 7.752 128.197 120.400 0.075 0.000 2.344 45 D HA 0.490 5.131 4.640 0.001 0.000 0.239 45 D C -0.464 175.897 176.300 0.102 0.000 1.064 45 D CA -0.233 53.818 54.000 0.084 0.000 0.829 45 D CB 2.668 43.502 40.800 0.056 0.000 1.129 45 D HN 0.157 nan 8.370 nan 0.000 0.506 46 I N 1.257 121.919 120.570 0.152 0.000 2.569 46 I HA 0.323 4.494 4.170 0.001 0.000 0.296 46 I C 0.211 176.474 176.117 0.244 0.000 1.028 46 I CA -0.611 60.800 61.300 0.184 0.000 1.082 46 I CB 1.978 40.119 38.000 0.235 0.000 1.264 46 I HN 0.193 nan 8.210 nan 0.000 0.429 47 E N 4.746 125.063 120.200 0.194 0.000 2.234 47 E HA 0.478 4.829 4.350 0.001 0.000 0.266 47 E C -0.795 175.913 176.600 0.179 0.000 0.877 47 E CA -0.811 55.682 56.400 0.154 0.000 0.758 47 E CB 1.711 31.447 29.700 0.060 0.000 1.170 47 E HN 0.354 nan 8.360 nan 0.000 0.415 48 R N 1.621 122.229 120.500 0.181 0.000 3.205 48 R HA -0.254 4.086 4.340 0.001 0.000 0.249 48 R C 0.724 177.181 176.300 0.262 0.000 0.937 48 R CA 0.511 56.723 56.100 0.185 0.000 0.641 48 R CB -1.934 28.417 30.300 0.086 0.000 1.114 48 R HN 1.115 nan 8.270 nan 0.000 0.451 49 G N -1.610 107.457 108.800 0.445 0.000 2.205 49 G HA2 -0.286 3.675 3.960 0.001 0.000 0.269 49 G HA3 -0.286 3.675 3.960 0.001 0.000 0.269 49 G C 0.958 175.946 174.900 0.146 0.000 0.977 49 G CA 1.181 46.418 45.100 0.227 0.000 0.652 49 G HN 1.600 nan 8.290 nan 0.000 0.539 50 G N -1.597 107.285 108.800 0.136 0.000 2.195 50 G HA2 0.155 4.116 3.960 0.001 0.000 0.224 50 G HA3 0.155 4.116 3.960 0.001 0.000 0.224 50 G C 1.406 176.332 174.900 0.043 0.000 0.990 50 G CA 1.184 46.330 45.100 0.076 0.000 0.639 50 G HN 1.970 nan 8.290 nan 0.000 0.514 51 A N 0.047 122.909 122.820 0.070 0.000 2.066 51 A HA 0.355 4.675 4.320 0.001 0.000 0.218 51 A C 1.957 179.564 177.584 0.040 0.000 1.157 51 A CA 2.329 54.401 52.037 0.058 0.000 0.670 51 A CB -0.191 18.866 19.000 0.096 0.000 0.804 51 A HN 0.548 nan 8.150 nan 0.000 0.453 52 K N -1.611 118.815 120.400 0.044 0.000 2.172 52 K HA 0.388 4.708 4.320 0.001 0.000 0.203 52 K C 0.182 176.787 176.600 0.008 0.000 1.040 52 K CA 0.405 56.707 56.287 0.025 0.000 0.974 52 K CB 0.103 32.622 32.500 0.031 0.000 0.857 52 K HN 0.373 nan 8.250 nan 0.000 0.464 53 L N 0.866 122.104 121.223 0.025 0.000 2.466 53 L HA 0.504 4.844 4.340 0.001 0.000 0.258 53 L C -1.924 174.965 176.870 0.032 0.000 0.973 53 L CA -0.801 54.049 54.840 0.015 0.000 0.826 53 L CB 2.150 44.218 42.059 0.015 0.000 1.372 53 L HN 0.043 nan 8.230 nan 0.000 0.409 54 I N 4.257 124.837 120.570 0.017 0.000 2.531 54 I HA 0.444 4.615 4.170 0.001 0.000 0.283 54 I C -0.922 175.208 176.117 0.021 0.000 1.083 54 I CA -0.402 60.913 61.300 0.024 0.000 1.071 54 I CB 1.826 39.827 38.000 0.003 0.000 1.210 54 I HN 0.556 nan 8.210 nan 0.000 0.450 55 R N 7.524 128.046 120.500 0.035 0.000 2.437 55 R HA 0.754 5.095 4.340 0.001 0.000 0.310 55 R C -1.669 174.657 176.300 0.043 0.000 0.955 55 R CA -0.502 55.620 56.100 0.036 0.000 0.851 55 R CB 1.544 31.867 30.300 0.038 0.000 1.161 55 R HN 0.605 nan 8.270 nan 0.000 0.446 56 I N 4.493 125.089 120.570 0.042 0.000 2.439 56 I HA 0.401 4.572 4.170 0.001 0.000 0.285 56 I C -0.355 175.798 176.117 0.060 0.000 1.021 56 I CA -0.743 60.584 61.300 0.046 0.000 1.091 56 I CB 1.937 39.958 38.000 0.034 0.000 1.242 56 I HN 0.496 nan 8.210 nan 0.000 0.439 57 R N 4.910 125.450 120.500 0.067 0.000 2.494 57 R HA 0.526 4.867 4.340 0.001 0.000 0.305 57 R C -1.601 174.745 176.300 0.078 0.000 0.959 57 R CA -0.489 55.667 56.100 0.092 0.000 0.864 57 R CB 1.746 32.098 30.300 0.086 0.000 1.159 57 R HN 0.775 nan 8.270 nan 0.000 0.446 58 D N 1.369 121.824 120.400 0.093 0.000 2.523 58 D HA 0.139 4.780 4.640 0.001 0.000 0.236 58 D C -0.566 175.785 176.300 0.085 0.000 1.094 58 D CA -0.863 53.181 54.000 0.073 0.000 0.942 58 D CB 1.087 41.923 40.800 0.059 0.000 1.447 58 D HN 0.488 nan 8.370 nan 0.000 0.479 59 N N 0.013 118.751 118.700 0.064 0.000 2.453 59 N HA 0.236 4.977 4.740 0.001 0.000 0.270 59 N C 0.394 175.938 175.510 0.056 0.000 1.195 59 N CA -0.591 52.495 53.050 0.060 0.000 0.902 59 N CB 0.416 38.929 38.487 0.043 0.000 1.186 59 N HN 0.517 nan 8.380 nan 0.000 0.510 60 G N -0.186 108.650 108.800 0.059 0.000 2.516 60 G HA2 0.109 4.070 3.960 0.001 0.000 0.276 60 G HA3 0.109 4.070 3.960 0.001 0.000 0.276 60 G C 1.211 176.141 174.900 0.050 0.000 1.390 60 G CA -0.151 44.979 45.100 0.049 0.000 1.050 60 G HN 0.528 nan 8.290 nan 0.000 0.519 61 C N -1.567 117.759 119.300 0.042 0.000 2.472 61 C HA 0.517 4.978 4.460 0.001 0.000 0.278 61 C C 1.573 176.588 174.990 0.043 0.000 1.447 61 C CA -0.036 59.007 59.018 0.041 0.000 1.773 61 C CB -1.762 25.999 27.740 0.035 0.000 1.793 61 C HN 2.044 nan 8.230 nan 0.000 0.544 62 G N 0.566 109.390 108.800 0.040 0.000 2.796 62 G HA2 -0.064 3.897 3.960 0.001 0.000 0.571 62 G HA3 -0.064 3.897 3.960 0.001 0.000 0.571 62 G C -0.937 173.977 174.900 0.023 0.000 1.370 62 G CA -0.154 44.965 45.100 0.032 0.000 0.856 62 G HN 0.768 nan 8.290 nan 0.000 0.538 63 I N 0.648 121.228 120.570 0.017 0.000 2.436 63 I HA 0.320 4.491 4.170 0.001 0.000 0.289 63 I C 0.677 176.807 176.117 0.021 0.000 1.010 63 I CA -0.893 60.414 61.300 0.012 0.000 1.098 63 I CB 1.945 39.944 38.000 -0.001 0.000 1.266 63 I HN 0.433 nan 8.210 nan 0.000 0.434 64 K N 4.899 125.305 120.400 0.010 0.000 2.414 64 K HA 0.033 4.354 4.320 0.001 0.000 0.272 64 K C 1.070 177.646 176.600 -0.039 0.000 0.993 64 K CA -0.188 56.100 56.287 0.002 0.000 0.964 64 K CB 1.107 33.599 32.500 -0.014 0.000 0.925 64 K HN 0.536 nan 8.250 nan 0.000 0.487 65 K N 2.161 122.512 120.400 -0.081 0.000 2.034 65 K HA -0.249 4.071 4.320 0.001 0.000 0.214 65 K C 0.513 176.954 176.600 -0.265 0.000 1.051 65 K CA 2.027 58.145 56.287 -0.282 0.000 0.931 65 K CB 0.049 32.145 32.500 -0.673 0.000 0.715 65 K HN 0.527 nan 8.250 nan 0.000 0.446 66 D N 0.534 120.807 120.400 -0.212 0.000 2.371 66 D HA -0.051 4.590 4.640 0.001 0.000 0.234 66 D C 0.434 176.669 176.300 -0.109 0.000 1.049 66 D CA 0.725 54.624 54.000 -0.169 0.000 0.907 66 D CB 0.299 41.014 40.800 -0.142 0.000 0.891 66 D HN 0.455 nan 8.370 nan 0.000 0.531 67 E N -0.421 119.726 120.200 -0.088 0.000 2.601 67 E HA 0.136 4.487 4.350 0.001 0.000 0.219 67 E C 1.885 178.454 176.600 -0.052 0.000 0.964 67 E CA -0.155 56.211 56.400 -0.057 0.000 1.050 67 E CB 0.739 30.418 29.700 -0.036 0.000 1.068 67 E HN 0.188 nan 8.360 nan 0.000 0.496 68 L N 0.879 122.062 121.223 -0.067 0.000 2.046 68 L HA -0.157 4.183 4.340 0.001 0.000 0.208 68 L C 2.595 179.435 176.870 -0.050 0.000 1.077 68 L CA 1.472 56.281 54.840 -0.051 0.000 0.747 68 L CB -0.404 41.623 42.059 -0.053 0.000 0.896 68 L HN 0.154 nan 8.230 nan 0.000 0.432 69 A N -0.033 122.748 122.820 -0.066 0.000 1.933 69 A HA -0.155 4.166 4.320 0.001 0.000 0.218 69 A C 2.239 179.799 177.584 -0.040 0.000 1.175 69 A CA 1.340 53.343 52.037 -0.057 0.000 0.628 69 A CB -0.649 18.311 19.000 -0.067 0.000 0.814 69 A HN 0.352 nan 8.150 nan 0.000 0.444 70 L N -0.757 120.443 121.223 -0.039 0.000 2.083 70 L HA -0.173 4.167 4.340 0.001 0.000 0.209 70 L C 3.016 179.872 176.870 -0.023 0.000 1.083 70 L CA 0.929 55.753 54.840 -0.027 0.000 0.752 70 L CB -0.426 41.618 42.059 -0.024 0.000 0.899 70 L HN 0.427 nan 8.230 nan 0.000 0.433 71 A N -0.267 122.538 122.820 -0.024 0.000 2.019 71 A HA -0.128 4.193 4.320 0.001 0.000 0.219 71 A C 2.098 179.669 177.584 -0.022 0.000 1.164 71 A CA 1.395 53.420 52.037 -0.020 0.000 0.644 71 A CB -0.475 18.515 19.000 -0.017 0.000 0.805 71 A HN 0.444 nan 8.150 nan 0.000 0.449 72 L N -1.266 119.944 121.223 -0.022 0.000 2.585 72 L HA 0.262 4.603 4.340 0.001 0.000 0.226 72 L C 1.284 178.135 176.870 -0.031 0.000 1.113 72 L CA -0.049 54.779 54.840 -0.020 0.000 0.876 72 L CB -0.182 41.873 42.059 -0.007 0.000 1.072 72 L HN 0.346 nan 8.230 nan 0.000 0.468 73 A N 0.726 123.526 122.820 -0.034 0.000 2.351 73 A HA 0.377 4.697 4.320 0.001 0.000 0.257 73 A C 0.305 177.841 177.584 -0.079 0.000 1.087 73 A CA -0.319 51.692 52.037 -0.043 0.000 0.798 73 A CB 0.287 19.273 19.000 -0.024 0.000 1.033 73 A HN 0.200 nan 8.150 nan 0.000 0.488 74 R N 0.683 121.107 120.500 -0.127 0.000 2.694 74 R HA 0.174 4.515 4.340 0.001 0.000 0.268 74 R C -0.208 175.949 176.300 -0.238 0.000 1.061 74 R CA -0.164 55.747 56.100 -0.316 0.000 1.133 74 R CB 0.071 30.078 30.300 -0.488 0.000 1.020 74 R HN 0.929 nan 8.270 nan 0.000 0.475 75 H N -2.217 116.845 119.070 -0.012 0.000 2.731 75 H HA -0.202 4.355 4.556 0.001 0.000 0.305 75 H C -0.652 174.674 175.328 -0.003 0.000 1.132 75 H CA 0.840 56.884 56.048 -0.007 0.000 1.148 75 H CB -1.608 28.152 29.762 -0.003 0.000 1.379 75 H HN 0.660 nan 8.280 nan 0.000 0.398 76 A N 0.753 123.602 122.820 0.048 0.000 2.319 76 A HA 0.646 4.967 4.320 0.001 0.000 0.310 76 A C 0.353 177.950 177.584 0.021 0.000 1.152 76 A CA 0.196 52.254 52.037 0.035 0.000 0.783 76 A CB 2.286 21.293 19.000 0.012 0.000 1.184 76 A HN 0.310 nan 8.150 nan 0.000 0.474 77 T N 0.040 114.613 114.554 0.032 0.000 2.868 77 T HA 0.493 4.844 4.350 0.001 0.000 0.306 77 T C 0.803 175.522 174.700 0.032 0.000 1.224 77 T CA 0.317 62.435 62.100 0.030 0.000 1.012 77 T CB 1.426 70.322 68.868 0.047 0.000 1.221 77 T HN 1.254 nan 8.240 nan 0.000 0.499 78 S N 1.789 117.507 115.700 0.029 0.000 2.524 78 S HA 0.242 4.712 4.470 0.001 0.000 0.215 78 S C 1.280 175.903 174.600 0.039 0.000 0.986 78 S CA -0.272 57.945 58.200 0.028 0.000 0.911 78 S CB -0.099 63.114 63.200 0.022 0.000 0.805 78 S HN 0.713 nan 8.310 nan 0.000 0.501 79 K N 1.164 121.596 120.400 0.054 0.000 2.243 79 K HA 0.320 4.641 4.320 0.001 0.000 0.201 79 K C 0.687 177.331 176.600 0.073 0.000 1.051 79 K CA 0.800 57.130 56.287 0.070 0.000 0.970 79 K CB -0.113 32.444 32.500 0.096 0.000 0.755 79 K HN 0.676 nan 8.250 nan 0.000 0.465 80 I N -5.363 115.251 120.570 0.074 0.000 3.006 80 I HA 0.562 4.733 4.170 0.001 0.000 0.306 80 I C -0.690 175.454 176.117 0.044 0.000 1.250 80 I CA -1.002 60.331 61.300 0.055 0.000 0.996 80 I CB 2.501 40.540 38.000 0.065 0.000 1.261 80 I HN -0.239 nan 8.210 nan 0.000 0.442 81 A N 2.386 125.223 122.820 0.027 0.000 2.701 81 A HA 0.637 4.958 4.320 0.001 0.000 0.241 81 A C 0.263 177.854 177.584 0.012 0.000 1.231 81 A CA 0.544 52.594 52.037 0.022 0.000 1.003 81 A CB -0.156 18.855 19.000 0.018 0.000 1.281 81 A HN 1.095 nan 8.150 nan 0.000 0.600 82 S N -1.828 113.876 115.700 0.007 0.000 2.643 82 S HA 0.514 4.985 4.470 0.001 0.000 0.270 82 S C 0.301 174.893 174.600 -0.014 0.000 1.166 82 S CA -0.031 58.168 58.200 -0.002 0.000 0.815 82 S CB 0.526 63.726 63.200 -0.001 0.000 1.139 82 S HN 0.744 nan 8.310 nan 0.000 0.472 83 L N 1.141 122.352 121.223 -0.019 0.000 2.083 83 L HA 0.063 4.404 4.340 0.001 0.000 0.209 83 L C 1.902 178.745 176.870 -0.045 0.000 1.083 83 L CA 2.096 56.916 54.840 -0.034 0.000 0.752 83 L CB -1.022 41.020 42.059 -0.027 0.000 0.899 83 L HN 0.850 nan 8.230 nan 0.000 0.433 84 D N -0.254 120.132 120.400 -0.023 0.000 2.123 84 D HA -0.197 4.444 4.640 0.001 0.000 0.196 84 D C 1.599 177.873 176.300 -0.044 0.000 0.992 84 D CA 1.565 55.557 54.000 -0.013 0.000 0.833 84 D CB 0.022 40.833 40.800 0.018 0.000 0.954 84 D HN 0.446 nan 8.370 nan 0.000 0.455 85 D N 0.487 120.865 120.400 -0.037 0.000 2.117 85 D HA -0.132 4.509 4.640 0.001 0.000 0.197 85 D C 2.181 178.419 176.300 -0.105 0.000 0.987 85 D CA 0.284 54.257 54.000 -0.046 0.000 0.829 85 D CB -0.359 40.432 40.800 -0.015 0.000 0.961 85 D HN 0.159 nan 8.370 nan 0.000 0.460 86 L N 1.457 122.609 121.223 -0.118 0.000 2.017 86 L HA -0.146 4.194 4.340 0.001 0.000 0.208 86 L C 1.782 178.490 176.870 -0.270 0.000 1.073 86 L CA 1.774 56.490 54.840 -0.205 0.000 0.745 86 L CB -0.473 41.494 42.059 -0.154 0.000 0.894 86 L HN -0.022 nan 8.230 nan 0.000 0.432 87 E N -0.537 119.525 120.200 -0.229 0.000 2.409 87 E HA 0.003 4.354 4.350 0.001 0.000 0.198 87 E C 0.759 177.066 176.600 -0.489 0.000 1.024 87 E CA 0.634 56.856 56.400 -0.297 0.000 0.861 87 E CB -0.111 29.460 29.700 -0.215 0.000 0.788 87 E HN 0.545 nan 8.360 nan 0.000 0.521 88 A N 1.538 124.110 122.820 -0.413 0.000 3.214 88 A HA 0.221 4.542 4.320 0.001 0.000 0.304 88 A C -0.135 177.338 177.584 -0.185 0.000 0.969 88 A CA -0.570 51.230 52.037 -0.395 0.000 0.986 88 A CB 0.089 18.924 19.000 -0.276 0.000 1.073 88 A HN -0.006 nan 8.150 nan 0.000 0.487 89 I N 2.082 122.531 120.570 -0.201 0.000 2.742 89 I HA -0.050 4.121 4.170 0.001 0.000 0.287 89 I C 1.042 177.139 176.117 -0.034 0.000 1.186 89 I CA 0.469 61.688 61.300 -0.136 0.000 1.417 89 I CB -0.026 37.838 38.000 -0.227 0.000 1.377 89 I HN 0.643 nan 8.210 nan 0.000 0.556 90 I N 3.046 123.623 120.570 0.010 0.000 3.856 90 I HA 0.280 4.451 4.170 0.001 0.000 0.330 90 I C 0.172 176.329 176.117 0.067 0.000 1.546 90 I CA -0.219 61.106 61.300 0.042 0.000 1.132 90 I CB 0.098 38.121 38.000 0.038 0.000 1.157 90 I HN 0.481 nan 8.210 nan 0.000 0.440 91 S N -0.311 115.445 115.700 0.093 0.000 2.579 91 S HA 0.569 5.040 4.470 0.001 0.000 0.272 91 S C 0.270 174.971 174.600 0.168 0.000 1.141 91 S CA -0.846 57.423 58.200 0.115 0.000 0.843 91 S CB 1.972 65.237 63.200 0.108 0.000 1.122 91 S HN 0.201 nan 8.310 nan 0.000 0.468 92 L N 0.985 122.290 121.223 0.136 0.000 2.056 92 L HA 0.212 4.553 4.340 0.001 0.000 0.207 92 L C 1.622 178.565 176.870 0.122 0.000 1.078 92 L CA 1.319 56.242 54.840 0.138 0.000 0.749 92 L CB -0.762 41.349 42.059 0.086 0.000 0.901 92 L HN 0.895 nan 8.230 nan 0.000 0.433 93 G N -1.689 107.156 108.800 0.075 0.000 2.437 93 G HA2 0.417 4.378 3.960 0.001 0.000 0.319 93 G HA3 0.417 4.378 3.960 0.001 0.000 0.319 93 G C -0.314 174.643 174.900 0.095 0.000 1.158 93 G CA -0.180 44.892 45.100 -0.047 0.000 0.899 93 G HN 0.312 nan 8.290 nan 0.000 0.502 94 F N -2.336 117.620 119.950 0.011 0.000 3.086 94 F HA 0.250 4.778 4.527 0.001 0.000 0.411 94 F C 1.624 177.431 175.800 0.012 0.000 1.033 94 F CA -0.504 57.502 58.000 0.009 0.000 0.911 94 F CB 0.180 39.182 39.000 0.003 0.000 1.496 94 F HN 0.369 nan 8.300 nan 0.000 0.527 95 R N 1.610 121.964 120.500 -0.244 0.000 2.161 95 R HA 0.337 4.677 4.340 0.001 0.000 0.213 95 R C 1.696 177.992 176.300 -0.006 0.000 1.055 95 R CA 0.819 56.871 56.100 -0.080 0.000 0.996 95 R CB -0.424 29.742 30.300 -0.223 0.000 0.901 95 R HN 0.529 nan 8.270 nan 0.000 0.456 96 G N 1.194 109.969 108.800 -0.042 0.000 2.160 96 G HA2 -0.264 3.697 3.960 0.001 0.000 0.251 96 G HA3 -0.264 3.697 3.960 0.001 0.000 0.251 96 G C 0.552 175.416 174.900 -0.061 0.000 1.008 96 G CA 0.589 45.677 45.100 -0.021 0.000 0.724 96 G HN 0.336 nan 8.290 nan 0.000 0.514 97 E N -1.072 119.073 120.200 -0.092 0.000 2.421 97 E HA 0.306 4.657 4.350 0.001 0.000 0.209 97 E C 2.640 179.180 176.600 -0.100 0.000 0.871 97 E CA 0.726 57.056 56.400 -0.117 0.000 1.064 97 E CB -0.352 29.280 29.700 -0.114 0.000 1.075 97 E HN 0.637 nan 8.360 nan 0.000 0.513 98 A N 2.173 124.936 122.820 -0.095 0.000 1.869 98 A HA -0.217 4.104 4.320 0.001 0.000 0.218 98 A C 2.296 179.847 177.584 -0.054 0.000 1.203 98 A CA 1.578 53.570 52.037 -0.075 0.000 0.638 98 A CB -0.983 17.972 19.000 -0.075 0.000 0.831 98 A HN 0.191 nan 8.150 nan 0.000 0.450 99 L N -1.176 120.019 121.223 -0.047 0.000 2.046 99 L HA -0.196 4.145 4.340 0.001 0.000 0.208 99 L C 3.116 179.969 176.870 -0.030 0.000 1.077 99 L CA 1.081 55.902 54.840 -0.031 0.000 0.747 99 L CB -0.658 41.386 42.059 -0.024 0.000 0.896 99 L HN 0.489 nan 8.230 nan 0.000 0.432 100 A N -0.587 122.204 122.820 -0.048 0.000 1.902 100 A HA -0.179 4.142 4.320 0.001 0.000 0.217 100 A C 2.525 180.084 177.584 -0.040 0.000 1.181 100 A CA 2.018 54.025 52.037 -0.051 0.000 0.623 100 A CB -0.564 18.379 19.000 -0.095 0.000 0.818 100 A HN 0.356 nan 8.150 nan 0.000 0.443 101 S N -0.123 115.547 115.700 -0.049 0.000 2.356 101 S HA -0.113 4.358 4.470 0.001 0.000 0.223 101 S C 1.813 176.410 174.600 -0.005 0.000 1.032 101 S CA 1.555 59.737 58.200 -0.031 0.000 1.005 101 S CB -0.491 62.685 63.200 -0.040 0.000 0.867 101 S HN 0.544 nan 8.310 nan 0.000 0.449 102 I N 1.288 121.850 120.570 -0.012 0.000 2.315 102 I HA -0.137 4.034 4.170 0.001 0.000 0.248 102 I C 2.303 178.423 176.117 0.006 0.000 1.117 102 I CA 0.827 62.120 61.300 -0.011 0.000 1.404 102 I CB -0.409 37.576 38.000 -0.026 0.000 1.071 102 I HN 0.192 nan 8.210 nan 0.000 0.419 103 S N 0.556 116.264 115.700 0.014 0.000 2.419 103 S HA -0.154 4.317 4.470 0.001 0.000 0.233 103 S C 2.130 176.768 174.600 0.063 0.000 1.016 103 S CA 1.626 59.849 58.200 0.038 0.000 0.974 103 S CB -0.300 62.922 63.200 0.037 0.000 0.786 103 S HN 0.638 nan 8.310 nan 0.000 0.492 104 S N 1.091 116.819 115.700 0.047 0.000 2.489 104 S HA 0.001 4.472 4.470 0.001 0.000 0.228 104 S C 1.254 175.895 174.600 0.069 0.000 0.995 104 S CA 0.658 58.889 58.200 0.052 0.000 0.934 104 S CB -0.287 62.928 63.200 0.025 0.000 0.771 104 S HN 0.468 nan 8.310 nan 0.000 0.522 105 V N -0.589 119.378 119.914 0.088 0.000 2.988 105 V HA 0.652 4.773 4.120 0.001 0.000 0.356 105 V C -0.100 176.081 176.094 0.146 0.000 1.380 105 V CA -0.001 62.373 62.300 0.122 0.000 1.184 105 V CB -0.928 31.023 31.823 0.213 0.000 1.204 105 V HN 0.640 nan 8.190 nan 0.000 0.530 106 S N -0.520 115.311 115.700 0.219 0.000 2.683 106 S HA 0.633 5.104 4.470 0.001 0.000 0.269 106 S C -1.197 173.487 174.600 0.139 0.000 1.165 106 S CA -1.057 57.266 58.200 0.204 0.000 0.840 106 S CB 1.713 64.917 63.200 0.007 0.000 1.169 106 S HN 0.220 nan 8.310 nan 0.000 0.490 107 R N 1.112 121.575 120.500 -0.063 0.000 2.278 107 R HA 0.483 4.824 4.340 0.001 0.000 0.322 107 R C -1.098 175.157 176.300 -0.075 0.000 1.058 107 R CA -0.374 55.643 56.100 -0.138 0.000 0.991 107 R CB 0.168 30.297 30.300 -0.285 0.000 1.140 107 R HN 0.728 nan 8.270 nan 0.000 0.518 108 L N 1.978 123.190 121.223 -0.017 0.000 2.282 108 L HA 0.467 4.808 4.340 0.001 0.000 0.288 108 L C -0.670 176.229 176.870 0.048 0.000 1.033 108 L CA -0.118 54.726 54.840 0.008 0.000 0.807 108 L CB 1.649 43.721 42.059 0.021 0.000 1.209 108 L HN 0.372 nan 8.230 nan 0.000 0.423 109 T N 5.886 120.466 114.554 0.043 0.000 2.824 109 T HA 0.477 4.828 4.350 0.001 0.000 0.282 109 T C -0.962 173.777 174.700 0.065 0.000 0.993 109 T CA -0.326 61.830 62.100 0.094 0.000 0.967 109 T CB 1.561 70.475 68.868 0.077 0.000 0.960 109 T HN 0.424 nan 8.240 nan 0.000 0.441 110 L N 3.775 125.040 121.223 0.070 0.000 2.298 110 L HA 0.659 4.999 4.340 0.001 0.000 0.284 110 L C -0.553 176.319 176.870 0.004 0.000 1.013 110 L CA 0.100 54.953 54.840 0.023 0.000 0.824 110 L CB 1.294 43.362 42.059 0.016 0.000 1.221 110 L HN 0.619 nan 8.230 nan 0.000 0.418 111 T N 3.269 117.785 114.554 -0.063 0.000 2.824 111 T HA 0.735 5.085 4.350 0.001 0.000 0.282 111 T C -0.747 173.734 174.700 -0.366 0.000 0.993 111 T CA -0.579 61.436 62.100 -0.141 0.000 0.967 111 T CB 1.465 70.271 68.868 -0.103 0.000 0.960 111 T HN 0.617 nan 8.240 nan 0.000 0.441 112 S N 1.868 117.413 115.700 -0.258 0.000 2.588 112 S HA 0.788 5.259 4.470 0.001 0.000 0.269 112 S C -1.802 172.775 174.600 -0.038 0.000 1.157 112 S CA -0.922 57.133 58.200 -0.242 0.000 0.824 112 S CB 1.703 64.844 63.200 -0.100 0.000 1.126 112 S HN 0.792 nan 8.310 nan 0.000 0.464 113 R N 1.234 121.751 120.500 0.028 0.000 2.566 113 R HA 0.536 4.877 4.340 0.001 0.000 0.271 113 R C -0.957 175.398 176.300 0.092 0.000 1.071 113 R CA -0.402 55.760 56.100 0.103 0.000 0.915 113 R CB 1.628 32.001 30.300 0.122 0.000 1.228 113 R HN 0.828 nan 8.270 nan 0.000 0.449 114 T N 0.391 114.998 114.554 0.088 0.000 2.927 114 T HA 0.470 4.820 4.350 0.001 0.000 0.281 114 T C 1.298 176.037 174.700 0.065 0.000 0.998 114 T CA -0.186 61.954 62.100 0.068 0.000 1.019 114 T CB 1.728 70.629 68.868 0.056 0.000 1.061 114 T HN 0.634 nan 8.240 nan 0.000 0.518 115 A N 0.340 123.191 122.820 0.052 0.000 2.024 115 A HA -0.035 4.286 4.320 0.001 0.000 0.220 115 A C 1.905 179.515 177.584 0.044 0.000 1.164 115 A CA 1.397 53.461 52.037 0.045 0.000 0.643 115 A CB -0.917 18.105 19.000 0.037 0.000 0.806 115 A HN 0.878 nan 8.150 nan 0.000 0.451 116 E N 0.087 120.314 120.200 0.046 0.000 2.481 116 E HA 0.038 4.389 4.350 0.001 0.000 0.195 116 E C 0.411 177.045 176.600 0.057 0.000 1.047 116 E CA 0.268 56.694 56.400 0.044 0.000 0.867 116 E CB 0.064 29.787 29.700 0.038 0.000 0.858 116 E HN 0.715 nan 8.360 nan 0.000 0.513 117 Q N 0.218 120.062 119.800 0.073 0.000 2.256 117 Q HA 0.237 4.578 4.340 0.001 0.000 0.257 117 Q C 0.239 176.285 176.000 0.078 0.000 0.936 117 Q CA -0.332 55.530 55.803 0.099 0.000 0.903 117 Q CB 1.410 30.239 28.738 0.151 0.000 1.263 117 Q HN -0.005 nan 8.270 nan 0.000 0.440 118 Q N 0.624 120.468 119.800 0.073 0.000 2.302 118 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 118 Q C -0.369 175.639 176.000 0.013 0.000 0.936 118 Q CA 0.899 56.726 55.803 0.039 0.000 0.886 118 Q CB 0.595 29.353 28.738 0.034 0.000 0.986 118 Q HN 0.508 nan 8.270 nan 0.000 0.487 119 E N -0.242 119.978 120.200 0.034 0.000 2.214 119 E HA 0.634 4.984 4.350 0.001 0.000 0.274 119 E C -1.106 175.410 176.600 -0.141 0.000 0.977 119 E CA -0.674 55.661 56.400 -0.108 0.000 0.827 119 E CB 1.641 31.259 29.700 -0.137 0.000 1.130 119 E HN 0.166 nan 8.360 nan 0.000 0.394 120 A N 2.276 124.890 122.820 -0.343 0.000 2.311 120 A HA 0.698 5.019 4.320 0.001 0.000 0.334 120 A C -1.604 175.643 177.584 -0.562 0.000 1.139 120 A CA -0.530 51.380 52.037 -0.211 0.000 0.830 120 A CB 0.590 19.559 19.000 -0.052 0.000 1.234 120 A HN 0.607 nan 8.150 nan 0.000 0.483 121 W N -0.802 120.490 121.300 -0.014 0.000 3.031 121 W HA 0.643 5.303 4.660 0.001 0.000 0.337 121 W C -0.155 176.340 176.519 -0.040 0.000 1.187 121 W CA -0.275 57.055 57.345 -0.025 0.000 1.166 121 W CB 1.874 31.314 29.460 -0.033 0.000 1.437 121 W HN 0.779 nan 8.180 nan 0.000 0.551 122 Q N 1.520 121.443 119.800 0.205 0.000 2.356 122 Q HA 0.829 5.169 4.340 0.001 0.000 0.270 122 Q C -1.209 174.837 176.000 0.076 0.000 1.058 122 Q CA -0.618 55.253 55.803 0.113 0.000 0.802 122 Q CB 2.141 30.941 28.738 0.102 0.000 1.303 122 Q HN 0.609 nan 8.270 nan 0.000 0.444 123 A N 2.756 125.600 122.820 0.041 0.000 2.539 123 A HA 0.843 5.164 4.320 0.001 0.000 0.296 123 A C -2.028 175.570 177.584 0.024 0.000 1.073 123 A CA -0.529 51.466 52.037 -0.070 0.000 0.700 123 A CB 1.247 20.213 19.000 -0.057 0.000 1.296 123 A HN 0.786 nan 8.150 nan 0.000 0.405 124 Y N -2.076 118.233 120.300 0.015 0.000 2.604 124 Y HA 0.774 5.325 4.550 0.002 0.000 0.331 124 Y C -0.479 175.426 175.900 0.009 0.000 1.158 124 Y CA -1.038 57.067 58.100 0.008 0.000 1.056 124 Y CB 0.676 39.140 38.460 0.007 0.000 1.330 124 Y HN 1.255 nan 8.280 nan 0.000 0.457 125 A N 2.018 124.989 122.820 0.252 0.000 2.312 125 A HA 0.859 5.180 4.320 0.001 0.000 0.328 125 A C -0.737 176.973 177.584 0.210 0.000 1.158 125 A CA -0.592 51.545 52.037 0.167 0.000 0.821 125 A CB 1.088 20.139 19.000 0.084 0.000 1.170 125 A HN 0.823 nan 8.150 nan 0.000 0.490 126 E N -0.188 120.112 120.200 0.166 0.000 2.446 126 E HA 0.591 4.942 4.350 0.001 0.000 0.276 126 E C -0.049 176.608 176.600 0.095 0.000 0.969 126 E CA -0.378 56.106 56.400 0.141 0.000 0.800 126 E CB 2.105 31.906 29.700 0.169 0.000 1.341 126 E HN 1.725 nan 8.360 nan 0.000 0.460 127 G N 0.573 109.423 108.800 0.084 0.000 2.888 127 G HA2 -0.308 3.652 3.960 0.001 0.000 0.441 127 G HA3 -0.308 3.652 3.960 0.001 0.000 0.441 127 G C 0.244 175.172 174.900 0.046 0.000 1.461 127 G CA 0.157 45.294 45.100 0.061 0.000 0.897 127 G HN 0.620 nan 8.290 nan 0.000 0.547 128 R N -0.193 120.327 120.500 0.033 0.000 2.159 128 R HA -0.056 4.285 4.340 0.001 0.000 0.237 128 R C 1.497 177.810 176.300 0.021 0.000 1.131 128 R CA 1.934 58.047 56.100 0.023 0.000 0.982 128 R CB -0.110 30.200 30.300 0.017 0.000 0.868 128 R HN 0.586 nan 8.270 nan 0.000 0.453 129 D N -0.712 119.702 120.400 0.023 0.000 2.349 129 D HA 0.092 4.732 4.640 0.001 0.000 0.214 129 D C -0.067 176.246 176.300 0.020 0.000 1.063 129 D CA 0.113 54.124 54.000 0.019 0.000 0.847 129 D CB 0.406 41.216 40.800 0.017 0.000 0.933 129 D HN -0.064 nan 8.370 nan 0.000 0.513 130 M N 0.756 120.375 119.600 0.031 0.000 2.249 130 M HA -0.201 4.280 4.480 0.001 0.000 0.198 130 M C -0.852 175.467 176.300 0.031 0.000 0.394 130 M CA 0.461 55.783 55.300 0.036 0.000 0.427 130 M CB -2.225 30.388 32.600 0.021 0.000 1.307 130 M HN 0.114 nan 8.290 nan 0.000 0.924 131 N N 0.536 119.257 118.700 0.036 0.000 2.492 131 N HA 0.357 5.098 4.740 0.001 0.000 0.262 131 N C 0.071 175.590 175.510 0.016 0.000 1.202 131 N CA -0.074 52.988 53.050 0.020 0.000 0.926 131 N CB 1.227 39.727 38.487 0.022 0.000 1.078 131 N HN 0.185 nan 8.380 nan 0.000 0.454 132 V N 2.061 121.961 119.914 -0.024 0.000 2.481 132 V HA 0.270 4.391 4.120 0.001 0.000 0.286 132 V C 0.563 176.569 176.094 -0.147 0.000 1.042 132 V CA -0.340 61.916 62.300 -0.074 0.000 0.928 132 V CB 1.630 33.410 31.823 -0.072 0.000 0.986 132 V HN 0.577 nan 8.190 nan 0.000 0.462 133 T N 4.184 118.548 114.554 -0.317 0.000 2.797 133 T HA 0.614 4.965 4.350 0.001 0.000 0.279 133 T C -0.538 173.927 174.700 -0.393 0.000 0.991 133 T CA -0.345 61.519 62.100 -0.394 0.000 0.979 133 T CB 1.599 70.087 68.868 -0.635 0.000 0.943 133 T HN 0.367 nan 8.240 nan 0.000 0.444 134 V N 4.735 124.528 119.914 -0.203 0.000 2.487 134 V HA 0.637 4.758 4.120 0.001 0.000 0.298 134 V C -0.235 175.888 176.094 0.049 0.000 1.028 134 V CA -0.888 61.358 62.300 -0.091 0.000 0.860 134 V CB 1.594 33.346 31.823 -0.117 0.000 0.991 134 V HN 0.933 nan 8.190 nan 0.000 0.427 135 K N 4.401 124.909 120.400 0.180 0.000 2.480 135 K HA 0.806 5.127 4.320 0.001 0.000 0.258 135 K C -3.267 173.522 176.600 0.315 0.000 0.990 135 K CA -2.290 54.151 56.287 0.257 0.000 0.857 135 K CB 2.247 34.814 32.500 0.113 0.000 1.384 135 K HN 0.258 nan 8.250 nan 0.000 0.446 136 P HA 0.193 nan 4.420 nan 0.000 0.271 136 P C -1.265 175.889 177.300 -0.244 0.000 1.218 136 P CA -0.168 62.678 63.100 -0.424 0.000 0.780 136 P CB 1.175 32.649 31.700 -0.376 0.000 0.901 137 A N 1.712 124.332 122.820 -0.333 0.000 2.588 137 A HA 0.812 5.133 4.320 0.001 0.000 0.290 137 A C -1.617 175.875 177.584 -0.152 0.000 1.136 137 A CA -0.589 51.356 52.037 -0.152 0.000 0.681 137 A CB 1.188 20.158 19.000 -0.050 0.000 1.282 137 A HN 0.442 nan 8.150 nan 0.000 0.421 138 A N 0.891 123.679 122.820 -0.053 0.000 2.303 138 A HA 0.785 5.106 4.320 0.001 0.000 0.320 138 A C -0.701 176.922 177.584 0.065 0.000 1.192 138 A CA -0.287 51.732 52.037 -0.031 0.000 0.821 138 A CB 0.595 19.571 19.000 -0.039 0.000 1.188 138 A HN 1.192 nan 8.150 nan 0.000 0.492 139 H N 2.797 121.835 119.070 -0.054 0.000 3.121 139 H HA 0.383 4.940 4.556 0.001 0.000 0.337 139 H C -3.128 172.191 175.328 -0.015 0.000 1.198 139 H CA -0.809 55.224 56.048 -0.025 0.000 1.274 139 H CB 2.610 32.365 29.762 -0.011 0.000 1.954 139 H HN 0.577 nan 8.280 nan 0.000 0.531 140 P HA 0.095 nan 4.420 nan 0.000 0.279 140 P C -0.293 177.100 177.300 0.155 0.000 1.282 140 P CA -0.554 62.533 63.100 -0.021 0.000 0.788 140 P CB 1.180 32.812 31.700 -0.112 0.000 1.139 141 V N 0.232 120.203 119.914 0.096 0.000 2.509 141 V HA 0.399 4.520 4.120 0.001 0.000 0.297 141 V C 1.190 177.368 176.094 0.141 0.000 1.014 141 V CA 1.926 64.293 62.300 0.111 0.000 1.127 141 V CB -0.715 31.148 31.823 0.067 0.000 0.925 141 V HN 1.159 nan 8.190 nan 0.000 0.480 142 G N 4.628 113.526 108.800 0.162 0.000 2.315 142 G HA2 0.238 4.199 3.960 0.001 0.000 0.296 142 G HA3 0.238 4.199 3.960 0.001 0.000 0.296 142 G C -0.706 174.280 174.900 0.143 0.000 1.289 142 G CA -0.228 44.969 45.100 0.162 0.000 0.996 142 G HN 0.733 nan 8.290 nan 0.000 0.487 143 T N 0.048 114.680 114.554 0.130 0.000 2.916 143 T HA 0.745 5.096 4.350 0.001 0.000 0.305 143 T C -0.842 173.887 174.700 0.049 0.000 1.119 143 T CA -0.282 61.790 62.100 -0.047 0.000 1.008 143 T CB 2.058 70.909 68.868 -0.028 0.000 1.129 143 T HN 0.760 nan 8.240 nan 0.000 0.480 144 T N 3.203 117.731 114.554 -0.043 0.000 2.848 144 T HA 0.573 4.923 4.350 0.001 0.000 0.285 144 T C -1.083 173.631 174.700 0.024 0.000 0.995 144 T CA -0.685 61.470 62.100 0.092 0.000 0.970 144 T CB 0.836 69.845 68.868 0.234 0.000 0.976 144 T HN 0.202 nan 8.240 nan 0.000 0.441 145 L N 3.229 124.473 121.223 0.035 0.000 2.322 145 L HA 0.561 4.901 4.340 0.001 0.000 0.281 145 L C 0.016 176.901 176.870 0.025 0.000 1.014 145 L CA -0.451 54.401 54.840 0.021 0.000 0.815 145 L CB 1.709 43.776 42.059 0.014 0.000 1.247 145 L HN 0.760 nan 8.230 nan 0.000 0.421 146 E N 2.997 123.208 120.200 0.018 0.000 2.216 146 E HA 0.430 4.780 4.350 0.001 0.000 0.260 146 E C -1.197 175.398 176.600 -0.008 0.000 0.880 146 E CA -0.470 55.936 56.400 0.009 0.000 0.765 146 E CB 2.759 32.466 29.700 0.011 0.000 1.174 146 E HN 0.191 nan 8.360 nan 0.000 0.417 147 V N 4.951 124.854 119.914 -0.017 0.000 2.326 147 V HA 0.297 4.417 4.120 0.001 0.000 0.281 147 V C -0.710 175.355 176.094 -0.048 0.000 1.015 147 V CA -0.624 61.654 62.300 -0.036 0.000 0.823 147 V CB 0.566 32.364 31.823 -0.043 0.000 1.009 147 V HN 0.507 nan 8.190 nan 0.000 0.436 148 L N 3.264 124.446 121.223 -0.068 0.000 2.334 148 L HA 0.649 4.989 4.340 0.001 0.000 0.270 148 L C 0.525 177.337 176.870 -0.098 0.000 1.018 148 L CA -0.192 54.600 54.840 -0.080 0.000 0.811 148 L CB 1.040 43.038 42.059 -0.101 0.000 1.271 148 L HN 0.599 nan 8.230 nan 0.000 0.443 149 D N 1.385 121.743 120.400 -0.070 0.000 2.740 149 D HA -0.234 4.407 4.640 0.001 0.000 0.231 149 D C 0.026 176.359 176.300 0.055 0.000 1.194 149 D CA 0.580 54.566 54.000 -0.023 0.000 0.673 149 D CB -0.595 40.136 40.800 -0.115 0.000 0.995 149 D HN 0.384 nan 8.370 nan 0.000 0.411 150 L N 0.149 121.348 121.223 -0.040 0.000 2.578 150 L HA -0.141 4.200 4.340 0.001 0.000 0.279 150 L C 0.863 177.690 176.870 -0.070 0.000 1.227 150 L CA 0.254 54.963 54.840 -0.219 0.000 0.900 150 L CB -0.179 41.609 42.059 -0.451 0.000 1.144 150 L HN 0.281 nan 8.230 nan 0.000 0.496 151 F N 3.414 123.447 119.950 0.139 0.000 3.034 151 F HA -0.317 4.210 4.527 0.001 0.000 0.286 151 F C 1.099 176.936 175.800 0.062 0.000 0.804 151 F CA 1.117 59.161 58.000 0.074 0.000 1.161 151 F CB -2.762 36.277 39.000 0.064 0.000 1.317 151 F HN 0.675 nan 8.300 nan 0.000 0.453 152 Y N 1.393 121.778 120.300 0.142 0.000 2.274 152 Y HA -0.070 4.481 4.550 0.001 0.000 0.290 152 Y C 1.677 177.628 175.900 0.084 0.000 1.145 152 Y CA 1.769 59.924 58.100 0.091 0.000 1.203 152 Y CB -0.758 37.727 38.460 0.042 0.000 0.984 152 Y HN 0.264 nan 8.280 nan 0.000 0.533 153 N N 0.476 118.641 118.700 -0.891 0.000 2.230 153 N HA 0.042 4.782 4.740 0.001 0.000 0.202 153 N C -0.383 174.977 175.510 -0.249 0.000 1.119 153 N CA 0.597 53.236 53.050 -0.685 0.000 0.851 153 N CB -0.450 37.479 38.487 -0.930 0.000 0.990 153 N HN 0.432 nan 8.380 nan 0.000 0.497 154 T N -2.179 112.314 114.554 -0.101 0.000 3.410 154 T HA 0.326 4.677 4.350 0.001 0.000 0.328 154 T C -1.935 172.754 174.700 -0.019 0.000 1.567 154 T CA -1.386 60.692 62.100 -0.037 0.000 1.626 154 T CB 2.025 70.897 68.868 0.007 0.000 0.939 154 T HN -0.209 nan 8.240 nan 0.000 0.656 155 P HA -0.281 nan 4.420 nan 0.000 0.217 155 P C 1.768 179.053 177.300 -0.024 0.000 1.162 155 P CA 2.011 65.106 63.100 -0.008 0.000 0.901 155 P CB -0.101 31.590 31.700 -0.015 0.000 0.793 156 A N 0.534 123.335 122.820 -0.031 0.000 1.892 156 A HA -0.238 4.083 4.320 0.001 0.000 0.218 156 A C 2.445 180.034 177.584 0.007 0.000 1.188 156 A CA 2.212 54.237 52.037 -0.020 0.000 0.631 156 A CB -1.306 17.700 19.000 0.010 0.000 0.822 156 A HN 0.141 nan 8.150 nan 0.000 0.447 157 R N -1.221 119.238 120.500 -0.069 0.000 2.096 157 R HA -0.104 4.237 4.340 0.001 0.000 0.235 157 R C 2.437 178.597 176.300 -0.233 0.000 1.127 157 R CA 1.411 57.383 56.100 -0.213 0.000 0.968 157 R CB -0.317 29.530 30.300 -0.755 0.000 0.861 157 R HN 0.537 nan 8.270 nan 0.000 0.440 158 R N 1.106 121.521 120.500 -0.140 0.000 2.193 158 R HA -0.086 4.255 4.340 0.001 0.000 0.229 158 R C 1.561 177.885 176.300 0.041 0.000 1.110 158 R CA 1.056 57.198 56.100 0.071 0.000 0.988 158 R CB 0.154 30.547 30.300 0.155 0.000 0.871 158 R HN 0.017 nan 8.270 nan 0.000 0.458 159 K N -0.407 119.958 120.400 -0.058 0.000 2.211 159 K HA -0.121 4.200 4.320 0.001 0.000 0.203 159 K C 1.539 177.993 176.600 -0.244 0.000 1.050 159 K CA 1.102 57.280 56.287 -0.182 0.000 0.945 159 K CB -0.111 32.190 32.500 -0.331 0.000 0.732 159 K HN 0.229 nan 8.250 nan 0.000 0.451 160 F N 1.244 121.157 119.950 -0.061 0.000 2.661 160 F HA 0.042 4.570 4.527 0.001 0.000 0.298 160 F C 1.025 176.824 175.800 -0.002 0.000 1.137 160 F CA 0.017 57.990 58.000 -0.045 0.000 1.454 160 F CB -0.314 38.634 39.000 -0.087 0.000 1.103 160 F HN -0.165 nan 8.300 nan 0.000 0.577 161 L N 1.498 122.823 121.223 0.171 0.000 2.499 161 L HA 0.022 4.363 4.340 0.001 0.000 0.273 161 L C 0.992 177.929 176.870 0.112 0.000 1.195 161 L CA -0.121 54.818 54.840 0.164 0.000 0.882 161 L CB 0.206 42.377 42.059 0.187 0.000 1.133 161 L HN 0.016 nan 8.230 nan 0.000 0.483 162 R N 1.330 121.897 120.500 0.113 0.000 2.542 162 R HA 0.324 4.665 4.340 0.001 0.000 0.227 162 R C 0.245 176.608 176.300 0.104 0.000 1.257 162 R CA -0.393 55.767 56.100 0.100 0.000 1.053 162 R CB 0.046 30.415 30.300 0.115 0.000 1.463 162 R HN 0.695 nan 8.270 nan 0.000 0.550 163 T N -1.417 113.199 114.554 0.102 0.000 2.856 163 T HA 0.054 4.405 4.350 0.001 0.000 0.306 163 T C 1.120 175.899 174.700 0.133 0.000 1.062 163 T CA -0.345 61.816 62.100 0.101 0.000 1.083 163 T CB 0.530 69.452 68.868 0.090 0.000 0.984 163 T HN 0.383 nan 8.240 nan 0.000 0.542 164 E N 0.301 120.583 120.200 0.137 0.000 2.153 164 E HA -0.145 4.205 4.350 0.001 0.000 0.194 164 E C 2.152 178.899 176.600 0.245 0.000 0.988 164 E CA 1.053 57.565 56.400 0.188 0.000 0.811 164 E CB -0.056 29.751 29.700 0.177 0.000 0.746 164 E HN 0.765 nan 8.360 nan 0.000 0.466 165 K N 0.397 120.919 120.400 0.203 0.000 2.026 165 K HA -0.137 4.183 4.320 0.001 0.000 0.208 165 K C 1.995 178.723 176.600 0.214 0.000 1.048 165 K CA 1.685 58.103 56.287 0.219 0.000 0.929 165 K CB -0.016 32.569 32.500 0.142 0.000 0.713 165 K HN 0.018 nan 8.250 nan 0.000 0.439 166 T N 1.571 116.230 114.554 0.175 0.000 2.708 166 T HA -0.092 4.258 4.350 0.001 0.000 0.266 166 T C 1.552 176.412 174.700 0.266 0.000 1.037 166 T CA 1.236 63.445 62.100 0.182 0.000 1.146 166 T CB -0.166 68.811 68.868 0.182 0.000 0.865 166 T HN 0.281 nan 8.240 nan 0.000 0.435 167 E N 0.704 121.047 120.200 0.238 0.000 2.118 167 E HA -0.076 4.275 4.350 0.001 0.000 0.195 167 E C 1.854 178.551 176.600 0.161 0.000 0.992 167 E CA 0.837 57.366 56.400 0.214 0.000 0.804 167 E CB -0.489 29.305 29.700 0.156 0.000 0.741 167 E HN 0.525 nan 8.360 nan 0.000 0.458 168 F N 2.454 122.402 119.950 -0.003 0.000 2.186 168 F HA -0.120 4.408 4.527 0.001 0.000 0.299 168 F C 1.749 177.509 175.800 -0.067 0.000 1.090 168 F CA 1.057 58.969 58.000 -0.148 0.000 1.307 168 F CB -0.123 38.644 39.000 -0.389 0.000 1.019 168 F HN -0.054 nan 8.300 nan 0.000 0.489 169 N N 0.033 118.707 118.700 -0.043 0.000 2.149 169 N HA -0.207 4.534 4.740 0.001 0.000 0.188 169 N C 1.595 176.936 175.510 -0.282 0.000 1.019 169 N CA 1.809 54.758 53.050 -0.169 0.000 0.857 169 N CB -0.759 37.662 38.487 -0.111 0.000 0.997 169 N HN 0.467 nan 8.380 nan 0.000 0.426 170 H N 0.121 119.109 119.070 -0.136 0.000 2.423 170 H HA 0.148 4.704 4.556 0.001 0.000 0.297 170 H C 2.028 177.245 175.328 -0.184 0.000 1.075 170 H CA 0.775 56.752 56.048 -0.119 0.000 1.342 170 H CB 0.038 29.766 29.762 -0.057 0.000 1.395 170 H HN 0.177 nan 8.280 nan 0.000 0.530 171 I N -0.008 120.453 120.570 -0.182 0.000 2.202 171 I HA -0.224 3.947 4.170 0.001 0.000 0.242 171 I C 2.187 178.091 176.117 -0.354 0.000 1.091 171 I CA 1.460 62.599 61.300 -0.268 0.000 1.368 171 I CB -0.105 37.676 38.000 -0.366 0.000 1.058 171 I HN 0.242 nan 8.210 nan 0.000 0.410 172 D N 0.879 120.927 120.400 -0.587 0.000 2.123 172 D HA -0.272 4.369 4.640 0.001 0.000 0.196 172 D C 2.012 178.188 176.300 -0.206 0.000 0.992 172 D CA 1.417 55.161 54.000 -0.426 0.000 0.833 172 D CB 0.054 40.574 40.800 -0.467 0.000 0.954 172 D HN 0.187 nan 8.370 nan 0.000 0.455 173 E N -0.161 119.922 120.200 -0.195 0.000 2.072 173 E HA -0.109 4.242 4.350 0.001 0.000 0.191 173 E C 2.114 178.626 176.600 -0.148 0.000 0.985 173 E CA 0.717 57.034 56.400 -0.138 0.000 0.801 173 E CB -0.377 29.251 29.700 -0.120 0.000 0.750 173 E HN 0.276 nan 8.360 nan 0.000 0.452 174 I N 0.877 121.373 120.570 -0.125 0.000 2.226 174 I HA -0.240 3.930 4.170 0.001 0.000 0.245 174 I C 2.039 178.081 176.117 -0.125 0.000 1.100 174 I CA 0.949 62.184 61.300 -0.108 0.000 1.374 174 I CB -0.821 37.139 38.000 -0.067 0.000 1.057 174 I HN 0.233 nan 8.210 nan 0.000 0.413 175 I N 0.297 120.798 120.570 -0.115 0.000 2.361 175 I HA -0.252 3.919 4.170 0.001 0.000 0.251 175 I C 2.633 178.644 176.117 -0.176 0.000 1.133 175 I CA 1.077 62.326 61.300 -0.086 0.000 1.413 175 I CB -1.267 36.735 38.000 0.003 0.000 1.073 175 I HN 0.246 nan 8.210 nan 0.000 0.424 176 R N 1.315 121.695 120.500 -0.199 0.000 2.080 176 R HA -0.143 4.198 4.340 0.001 0.000 0.236 176 R C 2.494 178.530 176.300 -0.440 0.000 1.137 176 R CA 1.529 57.436 56.100 -0.321 0.000 0.943 176 R CB -0.169 29.991 30.300 -0.235 0.000 0.846 176 R HN 0.229 nan 8.270 nan 0.000 0.431 177 R N -0.132 120.109 120.500 -0.432 0.000 2.105 177 R HA -0.102 4.239 4.340 0.001 0.000 0.239 177 R C 2.351 178.562 176.300 -0.148 0.000 1.135 177 R CA 1.832 57.690 56.100 -0.403 0.000 0.967 177 R CB -0.432 29.663 30.300 -0.342 0.000 0.861 177 R HN 0.326 nan 8.270 nan 0.000 0.442 178 I N 0.450 120.926 120.570 -0.158 0.000 2.286 178 I HA -0.195 3.975 4.170 0.001 0.000 0.245 178 I C 2.559 178.541 176.117 -0.225 0.000 1.104 178 I CA 1.001 62.234 61.300 -0.113 0.000 1.397 178 I CB -0.389 37.562 38.000 -0.081 0.000 1.072 178 I HN 0.181 nan 8.210 nan 0.000 0.417 179 A N 0.795 123.397 122.820 -0.363 0.000 1.972 179 A HA -0.139 4.181 4.320 0.001 0.000 0.219 179 A C 2.249 179.448 177.584 -0.641 0.000 1.169 179 A CA 1.398 53.111 52.037 -0.539 0.000 0.635 179 A CB -0.683 17.709 19.000 -1.013 0.000 0.810 179 A HN 0.419 nan 8.150 nan 0.000 0.446 180 L N -1.410 119.472 121.223 -0.569 0.000 2.341 180 L HA -0.010 4.331 4.340 0.001 0.000 0.214 180 L C 2.877 179.429 176.870 -0.530 0.000 1.115 180 L CA 0.632 55.097 54.840 -0.625 0.000 0.820 180 L CB -0.292 41.615 42.059 -0.253 0.000 0.944 180 L HN 0.419 nan 8.230 nan 0.000 0.452 181 A N -0.482 122.054 122.820 -0.473 0.000 1.930 181 A HA 0.014 4.335 4.320 0.001 0.000 0.215 181 A C 1.138 178.639 177.584 -0.137 0.000 1.176 181 A CA 0.869 52.651 52.037 -0.426 0.000 0.632 181 A CB 0.080 18.953 19.000 -0.212 0.000 0.819 181 A HN 0.157 nan 8.150 nan 0.000 0.445 182 R N -0.702 119.695 120.500 -0.172 0.000 2.443 182 R HA 0.341 4.682 4.340 0.001 0.000 0.287 182 R C -0.726 175.533 176.300 -0.068 0.000 1.425 182 R CA -0.428 55.642 56.100 -0.049 0.000 1.300 182 R CB -0.057 30.227 30.300 -0.026 0.000 1.129 182 R HN 0.384 nan 8.270 nan 0.000 0.577 183 F N 1.081 121.011 119.950 -0.034 0.000 2.333 183 F HA -0.161 4.367 4.527 0.001 0.000 0.300 183 F C 2.027 177.830 175.800 0.005 0.000 1.083 183 F CA 1.313 59.306 58.000 -0.010 0.000 1.395 183 F CB 0.171 39.176 39.000 0.008 0.000 1.056 183 F HN 0.373 nan 8.300 nan 0.000 0.529 184 D N -0.381 120.124 120.400 0.175 0.000 2.349 184 D HA -0.007 4.634 4.640 0.001 0.000 0.224 184 D C 0.157 176.502 176.300 0.074 0.000 1.029 184 D CA 0.547 54.614 54.000 0.110 0.000 0.879 184 D CB -0.324 40.527 40.800 0.084 0.000 0.906 184 D HN 0.062 nan 8.370 nan 0.000 0.528 185 V N 0.994 120.941 119.914 0.056 0.000 2.417 185 V HA 0.223 4.344 4.120 0.001 0.000 0.291 185 V C 0.292 176.417 176.094 0.053 0.000 1.024 185 V CA -0.721 61.604 62.300 0.042 0.000 0.861 185 V CB 1.735 33.572 31.823 0.022 0.000 0.985 185 V HN -0.024 nan 8.190 nan 0.000 0.436 186 T N 6.792 121.383 114.554 0.062 0.000 2.794 186 T HA 0.593 4.944 4.350 0.001 0.000 0.296 186 T C -0.184 174.567 174.700 0.085 0.000 0.949 186 T CA 0.261 62.408 62.100 0.078 0.000 1.101 186 T CB 0.119 69.023 68.868 0.061 0.000 0.905 186 T HN 0.406 nan 8.240 nan 0.000 0.516 187 I N 4.000 124.650 120.570 0.132 0.000 2.499 187 I HA 0.372 4.543 4.170 0.001 0.000 0.288 187 I C -0.419 175.766 176.117 0.112 0.000 1.048 187 I CA -0.969 60.418 61.300 0.145 0.000 1.062 187 I CB 1.830 39.964 38.000 0.223 0.000 1.238 187 I HN 0.461 nan 8.210 nan 0.000 0.426 188 N N 6.134 124.872 118.700 0.063 0.000 2.321 188 N HA 0.622 5.363 4.740 0.001 0.000 0.299 188 N C -1.459 174.075 175.510 0.039 0.000 1.048 188 N CA -0.556 52.505 53.050 0.018 0.000 0.836 188 N CB 3.088 41.583 38.487 0.014 0.000 1.269 188 N HN 0.338 nan 8.380 nan 0.000 0.486 189 L N 1.013 122.252 121.223 0.027 0.000 2.409 189 L HA 0.563 4.904 4.340 0.001 0.000 0.272 189 L C -0.836 176.103 176.870 0.115 0.000 0.980 189 L CA -0.154 54.739 54.840 0.089 0.000 0.826 189 L CB 1.729 43.854 42.059 0.110 0.000 1.268 189 L HN 0.398 nan 8.230 nan 0.000 0.407 190 S N 2.912 118.696 115.700 0.140 0.000 2.599 190 S HA 0.589 5.060 4.470 0.001 0.000 0.294 190 S C -1.503 173.189 174.600 0.154 0.000 1.094 190 S CA -0.538 57.728 58.200 0.110 0.000 0.931 190 S CB 1.515 64.748 63.200 0.055 0.000 1.093 190 S HN 0.753 nan 8.310 nan 0.000 0.488 191 H N 1.633 120.621 119.070 -0.138 0.000 2.840 191 H HA 0.287 4.844 4.556 0.001 0.000 0.340 191 H C -0.743 174.457 175.328 -0.214 0.000 1.004 191 H CA -0.597 55.269 56.048 -0.303 0.000 1.288 191 H CB 0.378 29.555 29.762 -0.974 0.000 1.607 191 H HN 0.724 nan 8.280 nan 0.000 0.522 192 N N 3.563 122.186 118.700 -0.128 0.000 2.725 192 N HA -0.179 4.562 4.740 0.001 0.000 0.251 192 N C 0.969 176.406 175.510 -0.121 0.000 1.031 192 N CA 1.415 54.350 53.050 -0.193 0.000 0.720 192 N CB -1.340 36.914 38.487 -0.389 0.000 0.930 192 N HN 1.104 nan 8.380 nan 0.000 0.543 193 G N -0.816 107.950 108.800 -0.056 0.000 2.155 193 G HA2 -0.367 3.594 3.960 0.001 0.000 0.257 193 G HA3 -0.367 3.594 3.960 0.001 0.000 0.257 193 G C -0.012 174.860 174.900 -0.046 0.000 0.983 193 G CA 0.999 46.074 45.100 -0.042 0.000 0.676 193 G HN 0.692 nan 8.290 nan 0.000 0.528 194 K N 0.408 120.774 120.400 -0.058 0.000 2.413 194 K HA 0.631 4.952 4.320 0.001 0.000 0.257 194 K C 0.614 177.197 176.600 -0.029 0.000 0.946 194 K CA -1.174 55.081 56.287 -0.053 0.000 0.823 194 K CB 0.680 33.129 32.500 -0.084 0.000 1.109 194 K HN 0.154 nan 8.250 nan 0.000 0.427 195 I N 4.929 125.489 120.570 -0.018 0.000 2.668 195 I HA -0.103 4.068 4.170 0.001 0.000 0.285 195 I C 0.832 176.946 176.117 -0.005 0.000 1.168 195 I CA 0.019 61.315 61.300 -0.006 0.000 1.424 195 I CB 0.946 38.936 38.000 -0.017 0.000 1.377 195 I HN 0.546 nan 8.210 nan 0.000 0.560 196 V N 5.772 125.700 119.914 0.024 0.000 3.151 196 V HA 0.208 4.329 4.120 0.001 0.000 0.241 196 V C 0.682 176.765 176.094 -0.019 0.000 1.173 196 V CA 0.561 62.888 62.300 0.045 0.000 1.154 196 V CB -0.038 31.892 31.823 0.179 0.000 0.898 196 V HN 0.633 nan 8.190 nan 0.000 0.473 197 R N 0.793 121.246 120.500 -0.079 0.000 2.621 197 R HA 0.628 4.969 4.340 0.001 0.000 0.284 197 R C -1.239 174.853 176.300 -0.346 0.000 0.998 197 R CA -0.267 55.649 56.100 -0.307 0.000 0.895 197 R CB 2.137 32.191 30.300 -0.410 0.000 1.195 197 R HN 0.291 nan 8.270 nan 0.000 0.450 198 Q N 2.615 122.146 119.800 -0.449 0.000 3.090 198 Q HA 0.282 4.623 4.340 0.001 0.000 0.241 198 Q C -1.373 174.474 176.000 -0.256 0.000 0.958 198 Q CA -0.418 55.228 55.803 -0.263 0.000 0.715 198 Q CB 1.268 29.930 28.738 -0.126 0.000 1.298 198 Q HN 0.416 nan 8.270 nan 0.000 0.468 199 Y N 1.697 121.997 120.300 0.000 0.000 2.393 199 Y HA 0.221 4.772 4.550 0.001 0.000 0.338 199 Y C 0.604 176.507 175.900 0.006 0.000 1.029 199 Y CA -0.680 57.416 58.100 -0.007 0.000 1.239 199 Y CB 0.524 38.964 38.460 -0.035 0.000 1.170 199 Y HN 0.296 nan 8.280 nan 0.000 0.515 200 R N 1.737 122.332 120.500 0.158 0.000 2.368 200 R HA 0.818 5.159 4.340 0.001 0.000 0.302 200 R C -0.316 176.054 176.300 0.117 0.000 1.002 200 R CA -0.994 55.171 56.100 0.109 0.000 0.929 200 R CB 0.957 31.303 30.300 0.076 0.000 1.073 200 R HN 0.659 nan 8.270 nan 0.000 0.464 201 A N 2.956 125.835 122.820 0.097 0.000 2.565 201 A HA 0.148 4.468 4.320 0.001 0.000 0.237 201 A C 0.223 177.872 177.584 0.109 0.000 1.053 201 A CA -0.332 51.765 52.037 0.099 0.000 0.755 201 A CB 0.299 19.345 19.000 0.076 0.000 0.980 201 A HN 0.550 nan 8.150 nan 0.000 0.506 202 V N 6.826 126.824 119.914 0.141 0.000 2.368 202 V HA 0.227 4.348 4.120 0.001 0.000 0.266 202 V C -1.243 174.901 176.094 0.084 0.000 1.045 202 V CA -1.008 61.368 62.300 0.126 0.000 0.899 202 V CB 0.566 32.492 31.823 0.172 0.000 1.006 202 V HN 0.964 nan 8.190 nan 0.000 0.470 203 P HA 0.028 nan 4.420 nan 0.000 0.278 203 P C -0.035 177.283 177.300 0.029 0.000 1.270 203 P CA -0.407 62.718 63.100 0.042 0.000 0.800 203 P CB 0.619 32.340 31.700 0.035 0.000 1.142 204 E N -0.310 119.902 120.200 0.021 0.000 2.585 204 E HA 0.058 4.408 4.350 0.001 0.000 0.252 204 E C 1.257 177.859 176.600 0.004 0.000 0.981 204 E CA 1.115 57.522 56.400 0.011 0.000 0.943 204 E CB -0.617 29.089 29.700 0.010 0.000 0.923 204 E HN 0.805 nan 8.360 nan 0.000 0.486 205 G N 3.591 112.387 108.800 -0.007 0.000 2.269 205 G HA2 -0.318 3.642 3.960 0.001 0.000 0.277 205 G HA3 -0.318 3.642 3.960 0.001 0.000 0.277 205 G C 0.752 175.647 174.900 -0.009 0.000 1.008 205 G CA 0.416 45.507 45.100 -0.016 0.000 0.774 205 G HN 0.736 nan 8.290 nan 0.000 0.511 206 G N -1.229 107.571 108.800 -0.000 0.000 0.000 206 G HA2 0.423 4.384 3.960 0.001 0.000 0.000 206 G HA3 0.423 4.384 3.960 0.001 0.000 0.000 206 G C 0.152 175.055 174.900 0.005 0.000 0.000 206 G CA 0.137 45.244 45.100 0.011 0.000 0.000 206 G HN 0.561 nan 8.290 nan 0.000 0.000 207 Q N -0.884 118.929 119.800 0.021 0.000 2.314 207 Q HA 0.279 4.620 4.340 0.001 0.000 0.257 207 Q C 1.179 177.199 176.000 0.033 0.000 0.975 207 Q CA 0.074 55.893 55.803 0.027 0.000 0.933 207 Q CB 1.037 29.796 28.738 0.035 0.000 1.195 207 Q HN 0.516 nan 8.270 nan 0.000 0.426 208 K N 2.604 123.006 120.400 0.003 0.000 2.365 208 K HA -0.059 4.262 4.320 0.001 0.000 0.197 208 K C 0.825 177.461 176.600 0.060 0.000 1.042 208 K CA 0.459 56.726 56.287 -0.033 0.000 0.987 208 K CB 0.489 32.778 32.500 -0.352 0.000 0.779 208 K HN 0.513 nan 8.250 nan 0.000 0.484 209 E N 1.156 121.380 120.200 0.041 0.000 2.160 209 E HA -0.168 4.183 4.350 0.001 0.000 0.195 209 E C 1.684 178.291 176.600 0.012 0.000 0.991 209 E CA 1.200 57.587 56.400 -0.022 0.000 0.810 209 E CB -0.025 29.677 29.700 0.004 0.000 0.742 209 E HN 0.228 nan 8.360 nan 0.000 0.466 210 R N -0.098 120.436 120.500 0.057 0.000 2.070 210 R HA -0.093 4.248 4.340 0.001 0.000 0.233 210 R C 2.511 178.871 176.300 0.100 0.000 1.137 210 R CA 1.672 57.815 56.100 0.071 0.000 0.945 210 R CB -0.360 29.986 30.300 0.077 0.000 0.845 210 R HN 0.086 nan 8.270 nan 0.000 0.430 211 R N 0.954 121.552 120.500 0.164 0.000 2.090 211 R HA -0.108 4.233 4.340 0.001 0.000 0.228 211 R C 2.275 178.650 176.300 0.124 0.000 1.110 211 R CA 0.958 57.164 56.100 0.177 0.000 0.973 211 R CB -0.288 30.160 30.300 0.247 0.000 0.869 211 R HN 0.132 nan 8.270 nan 0.000 0.440 212 L N 0.701 122.012 121.223 0.148 0.000 1.990 212 L HA -0.075 4.266 4.340 0.001 0.000 0.213 212 L C 2.174 179.044 176.870 -0.001 0.000 1.072 212 L CA 2.536 57.382 54.840 0.009 0.000 0.755 212 L CB -1.148 40.747 42.059 -0.275 0.000 0.889 212 L HN 0.313 nan 8.230 nan 0.000 0.432 213 G N -1.523 107.286 108.800 0.016 0.000 2.422 213 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 213 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 213 G C 1.563 176.496 174.900 0.055 0.000 1.140 213 G CA 0.711 45.836 45.100 0.042 0.000 0.775 213 G HN 0.676 nan 8.290 nan 0.000 0.545 214 A N 0.297 123.159 122.820 0.071 0.000 1.969 214 A HA 0.172 4.492 4.320 0.001 0.000 0.218 214 A C 2.326 179.985 177.584 0.125 0.000 1.169 214 A CA 1.009 53.104 52.037 0.097 0.000 0.635 214 A CB -0.183 18.894 19.000 0.130 0.000 0.810 214 A HN 0.396 nan 8.150 nan 0.000 0.445 215 I N -1.409 119.216 120.570 0.092 0.000 2.385 215 I HA -0.161 4.009 4.170 0.001 0.000 0.244 215 I C 2.154 178.282 176.117 0.020 0.000 1.089 215 I CA 0.797 62.133 61.300 0.061 0.000 1.410 215 I CB -0.287 37.654 38.000 -0.099 0.000 1.117 215 I HN 0.316 nan 8.210 nan 0.000 0.429 216 C N 0.791 120.075 119.300 -0.026 0.000 2.485 216 C HA 0.415 4.875 4.460 0.001 0.000 0.277 216 C C 1.175 176.170 174.990 0.008 0.000 1.376 216 C CA 0.356 59.328 59.018 -0.077 0.000 1.759 216 C CB -0.977 26.563 27.740 -0.334 0.000 1.970 216 C HN 0.735 nan 8.230 nan 0.000 0.509 217 G N 0.042 108.875 108.800 0.055 0.000 2.484 217 G HA2 0.020 3.980 3.960 0.001 0.000 0.685 217 G HA3 0.020 3.980 3.960 0.001 0.000 0.685 217 G C 0.443 175.402 174.900 0.097 0.000 1.294 217 G CA 0.153 45.297 45.100 0.073 0.000 0.879 217 G HN 0.371 nan 8.290 nan 0.000 0.646 218 T N -1.471 113.121 114.554 0.064 0.000 2.833 218 T HA 0.172 4.523 4.350 0.001 0.000 0.269 218 T C 2.653 177.380 174.700 0.045 0.000 1.054 218 T CA 2.417 64.545 62.100 0.046 0.000 1.135 218 T CB -0.293 68.591 68.868 0.026 0.000 0.869 218 T HN 2.059 nan 8.240 nan 0.000 0.466 219 A N 1.134 123.990 122.820 0.060 0.000 1.883 219 A HA 0.042 4.363 4.320 0.001 0.000 0.217 219 A C 2.053 179.676 177.584 0.064 0.000 1.186 219 A CA 1.624 53.692 52.037 0.052 0.000 0.624 219 A CB -1.203 17.834 19.000 0.062 0.000 0.822 219 A HN 0.537 nan 8.150 nan 0.000 0.444 220 F N 0.047 119.985 119.950 -0.021 0.000 2.075 220 F HA -0.125 4.403 4.527 0.001 0.000 0.297 220 F C 1.881 177.657 175.800 -0.041 0.000 1.113 220 F CA 1.740 59.726 58.000 -0.023 0.000 1.218 220 F CB -0.395 38.587 39.000 -0.031 0.000 0.984 220 F HN 0.194 nan 8.300 nan 0.000 0.472 221 L N 1.004 122.250 121.223 0.037 0.000 2.081 221 L HA -0.241 4.100 4.340 0.001 0.000 0.212 221 L C 2.104 178.884 176.870 -0.149 0.000 1.080 221 L CA 2.009 56.794 54.840 -0.091 0.000 0.754 221 L CB -0.934 41.115 42.059 -0.016 0.000 0.893 221 L HN 0.300 nan 8.230 nan 0.000 0.433 222 E N -1.295 118.840 120.200 -0.108 0.000 2.106 222 E HA -0.178 4.173 4.350 0.001 0.000 0.192 222 E C 1.734 178.250 176.600 -0.138 0.000 0.984 222 E CA 0.969 57.309 56.400 -0.101 0.000 0.806 222 E CB -0.033 29.623 29.700 -0.073 0.000 0.750 222 E HN 0.566 nan 8.360 nan 0.000 0.458 223 Q N -0.389 119.294 119.800 -0.195 0.000 2.319 223 Q HA 0.209 4.550 4.340 0.001 0.000 0.202 223 Q C 0.140 175.980 176.000 -0.266 0.000 0.896 223 Q CA 0.043 55.734 55.803 -0.187 0.000 0.942 223 Q CB 0.716 29.375 28.738 -0.132 0.000 1.083 223 Q HN 0.067 nan 8.270 nan 0.000 0.510 224 A N 1.588 124.159 122.820 -0.417 0.000 2.491 224 A HA 0.331 4.652 4.320 0.001 0.000 0.261 224 A C -0.246 177.329 177.584 -0.015 0.000 1.101 224 A CA -0.004 51.800 52.037 -0.389 0.000 0.772 224 A CB -0.144 18.524 19.000 -0.553 0.000 1.043 224 A HN 0.300 nan 8.150 nan 0.000 0.501 225 L N 3.103 124.380 121.223 0.090 0.000 2.294 225 L HA 0.492 4.833 4.340 0.001 0.000 0.283 225 L C 0.802 177.784 176.870 0.187 0.000 1.015 225 L CA -0.504 54.407 54.840 0.119 0.000 0.831 225 L CB 1.304 43.385 42.059 0.037 0.000 1.217 225 L HN 0.812 nan 8.230 nan 0.000 0.420 226 A N 5.381 128.323 122.820 0.204 0.000 2.531 226 A HA 0.449 4.769 4.320 0.001 0.000 0.236 226 A C -0.145 177.387 177.584 -0.087 0.000 1.062 226 A CA 0.342 52.367 52.037 -0.021 0.000 0.760 226 A CB 0.018 19.028 19.000 0.016 0.000 0.995 226 A HN 0.679 nan 8.150 nan 0.000 0.501 227 I N 1.022 121.480 120.570 -0.187 0.000 2.509 227 I HA 0.446 4.617 4.170 0.001 0.000 0.293 227 I C -0.375 175.697 176.117 -0.075 0.000 1.020 227 I CA -0.339 60.901 61.300 -0.101 0.000 1.088 227 I CB 2.171 40.116 38.000 -0.091 0.000 1.267 227 I HN 0.723 nan 8.210 nan 0.000 0.430 228 E N 6.065 126.279 120.200 0.023 0.000 2.761 228 E HA 0.219 4.570 4.350 0.001 0.000 0.266 228 E C -1.967 174.746 176.600 0.189 0.000 1.097 228 E CA -0.307 56.128 56.400 0.058 0.000 0.773 228 E CB 0.905 30.613 29.700 0.013 0.000 1.453 228 E HN 0.519 nan 8.360 nan 0.000 0.388 229 W N 4.715 125.971 121.300 -0.073 0.000 2.600 229 W HA 0.529 5.190 4.660 0.001 0.000 0.325 229 W C -0.979 175.608 176.519 0.112 0.000 1.034 229 W CA -0.609 56.682 57.345 -0.090 0.000 1.226 229 W CB 1.783 31.046 29.460 -0.328 0.000 1.379 229 W HN 0.445 nan 8.180 nan 0.000 0.466 230 Q N 3.836 123.566 119.800 -0.117 0.000 2.416 230 Q HA 0.277 4.618 4.340 0.001 0.000 0.281 230 Q C -1.779 174.258 176.000 0.063 0.000 1.067 230 Q CA -0.481 55.395 55.803 0.122 0.000 0.809 230 Q CB 2.490 31.248 28.738 0.035 0.000 1.418 230 Q HN 0.567 nan 8.270 nan 0.000 0.411 231 H N 1.801 120.877 119.070 0.010 0.000 3.288 231 H HA 0.312 4.869 4.556 0.001 0.000 0.337 231 H C -0.009 175.247 175.328 -0.120 0.000 1.363 231 H CA 0.907 56.916 56.048 -0.065 0.000 1.641 231 H CB 0.458 30.230 29.762 0.017 0.000 2.077 231 H HN 0.930 nan 8.280 nan 0.000 0.522 232 G N 4.977 113.706 108.800 -0.118 0.000 2.561 232 G HA2 -0.344 3.617 3.960 0.001 0.000 0.289 232 G HA3 -0.344 3.617 3.960 0.001 0.000 0.289 232 G C 0.693 175.576 174.900 -0.029 0.000 1.169 232 G CA 0.540 45.606 45.100 -0.057 0.000 0.980 232 G HN 0.564 nan 8.290 nan 0.000 0.550 233 D N 0.854 121.242 120.400 -0.020 0.000 2.347 233 D HA 0.097 4.738 4.640 0.001 0.000 0.213 233 D C 1.339 177.604 176.300 -0.058 0.000 0.985 233 D CA 0.382 54.369 54.000 -0.022 0.000 0.879 233 D CB 0.142 40.940 40.800 -0.003 0.000 0.919 233 D HN 0.290 nan 8.370 nan 0.000 0.526 234 L N 1.088 122.214 121.223 -0.161 0.000 2.319 234 L HA 0.193 4.534 4.340 0.001 0.000 0.280 234 L C 0.119 176.893 176.870 -0.160 0.000 1.099 234 L CA 0.420 55.021 54.840 -0.398 0.000 0.828 234 L CB 1.175 42.578 42.059 -1.094 0.000 1.150 234 L HN -0.228 nan 8.230 nan 0.000 0.442 235 T N 4.128 118.739 114.554 0.094 0.000 2.933 235 T HA 0.540 4.890 4.350 0.001 0.000 0.305 235 T C -1.261 173.729 174.700 0.483 0.000 1.092 235 T CA -0.486 61.826 62.100 0.353 0.000 1.008 235 T CB 2.265 71.236 68.868 0.173 0.000 1.102 235 T HN 0.241 nan 8.240 nan 0.000 0.469 236 L N 3.179 124.675 121.223 0.455 0.000 2.406 236 L HA 0.753 5.094 4.340 0.001 0.000 0.272 236 L C -0.813 176.157 176.870 0.167 0.000 0.980 236 L CA -0.224 54.796 54.840 0.300 0.000 0.831 236 L CB 1.259 43.412 42.059 0.156 0.000 1.253 236 L HN 0.623 nan 8.230 nan 0.000 0.406 237 R N 2.858 123.448 120.500 0.151 0.000 2.855 237 R HA 0.967 5.308 4.340 0.001 0.000 0.266 237 R C -0.445 175.899 176.300 0.074 0.000 1.034 237 R CA -0.661 55.449 56.100 0.017 0.000 0.944 237 R CB 2.003 32.257 30.300 -0.077 0.000 1.219 237 R HN 0.924 nan 8.270 nan 0.000 0.474 238 G N 0.196 108.827 108.800 -0.281 0.000 2.306 238 G HA2 -0.034 3.927 3.960 0.001 0.000 0.262 238 G HA3 -0.034 3.927 3.960 0.001 0.000 0.262 238 G C -1.821 172.737 174.900 -0.569 0.000 1.263 238 G CA -0.836 44.057 45.100 -0.346 0.000 1.088 238 G HN 0.398 nan 8.290 nan 0.000 0.489 239 W N -0.824 120.698 121.300 0.371 0.000 3.033 239 W HA 0.648 5.309 4.660 0.001 0.000 0.336 239 W C -0.767 175.947 176.519 0.326 0.000 1.173 239 W CA -0.773 56.748 57.345 0.293 0.000 1.185 239 W CB 2.199 31.864 29.460 0.341 0.000 1.425 239 W HN 0.569 nan 8.180 nan 0.000 0.536 240 V N 1.499 121.640 119.914 0.380 0.000 2.668 240 V HA 0.481 4.602 4.120 0.001 0.000 0.304 240 V C 0.167 176.329 176.094 0.114 0.000 1.071 240 V CA -0.939 61.531 62.300 0.284 0.000 0.894 240 V CB 1.100 33.001 31.823 0.130 0.000 1.008 240 V HN 0.639 nan 8.190 nan 0.000 0.425 241 A N 2.713 125.583 122.820 0.084 0.000 2.386 241 A HA 0.392 4.713 4.320 0.001 0.000 0.248 241 A C 0.242 177.836 177.584 0.016 0.000 1.082 241 A CA -0.115 51.891 52.037 -0.052 0.000 0.789 241 A CB 0.223 19.202 19.000 -0.035 0.000 1.025 241 A HN 0.879 nan 8.150 nan 0.000 0.490 242 D N 1.805 122.213 120.400 0.012 0.000 2.382 242 D HA 0.128 4.769 4.640 0.001 0.000 0.259 242 D C -1.589 174.731 176.300 0.033 0.000 1.224 242 D CA -1.438 52.586 54.000 0.040 0.000 0.894 242 D CB 1.004 41.874 40.800 0.117 0.000 1.127 242 D HN 0.105 nan 8.370 nan 0.000 0.487 243 P HA -0.145 nan 4.420 nan 0.000 0.216 243 P C 1.015 178.283 177.300 -0.053 0.000 1.150 243 P CA 0.988 64.082 63.100 -0.009 0.000 0.843 243 P CB 0.214 31.901 31.700 -0.022 0.000 0.787 244 N N -1.587 117.043 118.700 -0.118 0.000 2.453 244 N HA -0.147 4.594 4.740 0.001 0.000 0.183 244 N C 0.703 175.946 175.510 -0.445 0.000 1.041 244 N CA 1.016 53.901 53.050 -0.276 0.000 0.900 244 N CB -0.316 37.959 38.487 -0.352 0.000 0.961 244 N HN 0.209 nan 8.380 nan 0.000 0.443 245 H N -1.530 117.534 119.070 -0.010 0.000 2.492 245 H HA 0.279 4.835 4.556 0.001 0.000 0.264 245 H C -0.448 174.877 175.328 -0.004 0.000 1.150 245 H CA -0.132 55.910 56.048 -0.010 0.000 0.962 245 H CB 0.084 29.834 29.762 -0.020 0.000 1.766 245 H HN -0.015 nan 8.280 nan 0.000 0.589 246 T N 1.924 116.517 114.554 0.064 0.000 2.794 246 T HA 0.330 4.681 4.350 0.001 0.000 0.280 246 T C 0.787 175.513 174.700 0.043 0.000 0.987 246 T CA -0.517 61.620 62.100 0.061 0.000 0.993 246 T CB 2.022 70.925 68.868 0.058 0.000 0.939 246 T HN 0.338 nan 8.240 nan 0.000 0.449 247 T N 0.818 115.400 114.554 0.046 0.000 2.948 247 T HA 0.465 4.816 4.350 0.001 0.000 0.285 247 T C -2.029 172.683 174.700 0.020 0.000 1.019 247 T CA -2.234 59.885 62.100 0.031 0.000 1.013 247 T CB 1.296 70.183 68.868 0.033 0.000 1.117 247 T HN 0.080 nan 8.240 nan 0.000 0.533 248 P HA -0.007 nan 4.420 nan 0.000 0.218 248 P C 1.565 178.861 177.300 -0.007 0.000 1.148 248 P CA 1.367 64.468 63.100 0.001 0.000 0.822 248 P CB -0.249 31.452 31.700 0.001 0.000 0.784 249 A N -0.591 122.229 122.820 0.001 0.000 1.873 249 A HA -0.155 4.166 4.320 0.001 0.000 0.215 249 A C 2.186 179.764 177.584 -0.011 0.000 1.186 249 A CA 1.382 53.416 52.037 -0.005 0.000 0.616 249 A CB -1.606 17.398 19.000 0.008 0.000 0.823 249 A HN 0.108 nan 8.150 nan 0.000 0.442 250 L N -0.646 120.587 121.223 0.017 0.000 2.131 250 L HA -0.174 4.167 4.340 0.001 0.000 0.210 250 L C 2.919 179.781 176.870 -0.014 0.000 1.092 250 L CA 0.873 55.739 54.840 0.043 0.000 0.759 250 L CB -0.429 41.695 42.059 0.109 0.000 0.903 250 L HN 0.439 nan 8.230 nan 0.000 0.435 251 A N -0.416 122.389 122.820 -0.025 0.000 2.178 251 A HA -0.180 4.141 4.320 0.001 0.000 0.218 251 A C 1.995 179.485 177.584 -0.156 0.000 1.157 251 A CA 1.140 53.139 52.037 -0.065 0.000 0.689 251 A CB -0.415 18.570 19.000 -0.026 0.000 0.787 251 A HN 0.473 nan 8.150 nan 0.000 0.465 252 E N -0.617 119.489 120.200 -0.157 0.000 2.418 252 E HA 0.027 4.378 4.350 0.001 0.000 0.197 252 E C -0.277 176.088 176.600 -0.392 0.000 1.026 252 E CA 0.186 56.464 56.400 -0.203 0.000 0.862 252 E CB -0.041 29.582 29.700 -0.129 0.000 0.799 252 E HN 0.651 nan 8.360 nan 0.000 0.518 253 I N 2.155 122.437 120.570 -0.479 0.000 2.313 253 I HA 0.087 4.258 4.170 0.001 0.000 0.286 253 I C -0.258 175.241 176.117 -1.030 0.000 1.091 253 I CA 0.082 60.863 61.300 -0.866 0.000 1.216 253 I CB 0.489 38.092 38.000 -0.661 0.000 1.434 253 I HN -0.143 nan 8.210 nan 0.000 0.487 254 Q N 5.833 124.861 119.800 -1.286 0.000 3.122 254 Q HA 0.305 4.645 4.340 0.001 0.000 0.282 254 Q C -1.538 173.839 176.000 -1.038 0.000 0.947 254 Q CA -0.548 54.346 55.803 -1.515 0.000 0.812 254 Q CB 1.110 29.300 28.738 -0.912 0.000 1.333 254 Q HN 0.441 nan 8.270 nan 0.000 0.430 255 Y N 0.715 120.648 120.300 -0.612 0.000 2.335 255 Y HA 0.417 4.968 4.550 0.001 0.000 0.339 255 Y C 0.546 176.358 175.900 -0.147 0.000 0.987 255 Y CA -1.695 56.207 58.100 -0.330 0.000 1.140 255 Y CB 0.911 39.243 38.460 -0.213 0.000 1.173 255 Y HN 0.436 nan 8.280 nan 0.000 0.486 256 C N 1.948 121.172 119.300 -0.127 0.000 2.634 256 C HA 0.900 5.361 4.460 0.001 0.000 0.313 256 C C -1.325 173.372 174.990 -0.489 0.000 1.198 256 C CA -1.369 57.605 59.018 -0.074 0.000 1.605 256 C CB 0.281 28.117 27.740 0.159 0.000 2.196 256 C HN 0.708 nan 8.230 nan 0.000 0.486 257 Y N 0.517 120.821 120.300 0.007 0.000 2.512 257 Y HA 0.704 5.255 4.550 0.001 0.000 0.348 257 Y C -0.230 175.765 175.900 0.159 0.000 0.990 257 Y CA -1.104 57.035 58.100 0.065 0.000 1.033 257 Y CB 2.146 40.635 38.460 0.048 0.000 1.259 257 Y HN 0.613 nan 8.280 nan 0.000 0.461 258 V N 3.071 123.169 119.914 0.307 0.000 2.376 258 V HA 0.271 4.392 4.120 0.001 0.000 0.287 258 V C -0.475 175.773 176.094 0.257 0.000 1.015 258 V CA -1.231 61.242 62.300 0.287 0.000 0.834 258 V CB 1.064 33.040 31.823 0.254 0.000 1.001 258 V HN 0.930 nan 8.190 nan 0.000 0.428 259 N N 4.134 122.985 118.700 0.252 0.000 2.721 259 N HA -0.218 4.522 4.740 0.001 0.000 0.249 259 N C 1.209 176.842 175.510 0.205 0.000 1.072 259 N CA 1.678 54.849 53.050 0.201 0.000 0.710 259 N CB -1.064 37.516 38.487 0.155 0.000 0.993 259 N HN 1.512 nan 8.380 nan 0.000 0.547 260 G N -0.855 108.107 108.800 0.271 0.000 2.176 260 G HA2 -0.370 3.591 3.960 0.001 0.000 0.253 260 G HA3 -0.370 3.591 3.960 0.001 0.000 0.253 260 G C 0.038 175.112 174.900 0.290 0.000 0.979 260 G CA 0.479 45.731 45.100 0.252 0.000 0.641 260 G HN 0.659 nan 8.290 nan 0.000 0.530 261 R N 1.283 121.962 120.500 0.299 0.000 2.229 261 R HA 0.571 4.912 4.340 0.001 0.000 0.328 261 R C 1.509 177.968 176.300 0.264 0.000 1.009 261 R CA -0.697 55.557 56.100 0.256 0.000 0.864 261 R CB 0.169 30.579 30.300 0.184 0.000 1.085 261 R HN 0.486 nan 8.270 nan 0.000 0.453 262 M N 3.752 123.492 119.600 0.234 0.000 2.260 262 M HA 0.158 4.639 4.480 0.001 0.000 0.348 262 M C -0.969 175.281 176.300 -0.085 0.000 1.342 262 M CA 0.849 56.102 55.300 -0.079 0.000 1.040 262 M CB 0.609 33.171 32.600 -0.063 0.000 1.810 262 M HN 0.380 nan 8.290 nan 0.000 0.453 263 M N 2.856 122.348 119.600 -0.180 0.000 2.667 263 M HA 0.530 5.011 4.480 0.001 0.000 0.286 263 M C -0.866 175.386 176.300 -0.080 0.000 1.270 263 M CA -0.410 54.848 55.300 -0.071 0.000 0.826 263 M CB 2.773 35.378 32.600 0.009 0.000 1.743 263 M HN 0.812 nan 8.290 nan 0.000 0.460 264 R N 0.904 121.383 120.500 -0.034 0.000 2.754 264 R HA 0.246 4.587 4.340 0.001 0.000 0.255 264 R C -1.482 174.835 176.300 0.027 0.000 1.723 264 R CA -0.494 55.598 56.100 -0.013 0.000 1.596 264 R CB 0.791 31.052 30.300 -0.065 0.000 1.424 264 R HN 0.558 nan 8.270 nan 0.000 0.662 265 D N 0.249 120.695 120.400 0.078 0.000 2.210 265 D HA 0.117 4.758 4.640 0.001 0.000 0.249 265 D C 1.222 177.599 176.300 0.128 0.000 1.078 265 D CA -0.386 53.683 54.000 0.114 0.000 0.875 265 D CB 1.393 42.310 40.800 0.195 0.000 1.175 265 D HN 0.096 nan 8.370 nan 0.000 0.440 266 R N 2.802 123.372 120.500 0.116 0.000 2.073 266 R HA -0.060 4.280 4.340 0.001 0.000 0.234 266 R C 1.851 178.249 176.300 0.163 0.000 1.134 266 R CA 1.167 57.336 56.100 0.116 0.000 0.952 266 R CB -0.585 29.763 30.300 0.081 0.000 0.850 266 R HN 0.583 nan 8.270 nan 0.000 0.433 267 L N 0.477 121.817 121.223 0.194 0.000 1.989 267 L HA -0.109 4.232 4.340 0.001 0.000 0.211 267 L C 1.988 178.981 176.870 0.205 0.000 1.071 267 L CA 1.809 56.800 54.840 0.252 0.000 0.749 267 L CB -0.459 41.773 42.059 0.288 0.000 0.890 267 L HN 0.298 nan 8.230 nan 0.000 0.431 268 I N -0.228 120.436 120.570 0.156 0.000 2.127 268 I HA -0.364 3.807 4.170 0.001 0.000 0.241 268 I C 2.104 178.202 176.117 -0.033 0.000 1.075 268 I CA 1.814 63.138 61.300 0.041 0.000 1.334 268 I CB -0.586 37.470 38.000 0.093 0.000 1.040 268 I HN 0.384 nan 8.210 nan 0.000 0.405 269 N N -0.176 118.555 118.700 0.052 0.000 2.166 269 N HA -0.241 4.500 4.740 0.001 0.000 0.186 269 N C 1.839 177.377 175.510 0.047 0.000 1.019 269 N CA 1.234 54.314 53.050 0.050 0.000 0.856 269 N CB -0.358 38.219 38.487 0.149 0.000 0.993 269 N HN 0.393 nan 8.380 nan 0.000 0.426 270 H N 0.039 119.124 119.070 0.026 0.000 2.357 270 H HA 0.118 4.675 4.556 0.001 0.000 0.301 270 H C 1.837 177.169 175.328 0.007 0.000 1.082 270 H CA 1.778 57.861 56.048 0.059 0.000 1.342 270 H CB -0.336 29.512 29.762 0.144 0.000 1.389 270 H HN 0.218 nan 8.280 nan 0.000 0.511 271 A N 0.747 123.445 122.820 -0.203 0.000 1.877 271 A HA -0.127 4.194 4.320 0.001 0.000 0.216 271 A C 2.554 179.986 177.584 -0.254 0.000 1.186 271 A CA 1.792 53.534 52.037 -0.492 0.000 0.620 271 A CB -0.886 17.703 19.000 -0.686 0.000 0.822 271 A HN 0.514 nan 8.150 nan 0.000 0.443 272 I N -0.990 119.412 120.570 -0.279 0.000 2.226 272 I HA -0.282 3.889 4.170 0.001 0.000 0.245 272 I C 2.749 178.752 176.117 -0.191 0.000 1.100 272 I CA 1.615 62.730 61.300 -0.309 0.000 1.374 272 I CB -0.391 37.277 38.000 -0.553 0.000 1.057 272 I HN 0.258 nan 8.210 nan 0.000 0.413 273 R N 0.327 120.741 120.500 -0.145 0.000 2.092 273 R HA -0.185 4.156 4.340 0.001 0.000 0.231 273 R C 2.334 178.576 176.300 -0.097 0.000 1.119 273 R CA 1.172 57.224 56.100 -0.080 0.000 0.970 273 R CB -0.336 29.944 30.300 -0.033 0.000 0.864 273 R HN 0.443 nan 8.270 nan 0.000 0.440 274 Q N 0.428 120.129 119.800 -0.165 0.000 2.079 274 Q HA -0.120 4.221 4.340 0.001 0.000 0.200 274 Q C 2.001 178.092 176.000 0.153 0.000 0.974 274 Q CA 1.538 57.287 55.803 -0.090 0.000 0.840 274 Q CB -0.036 28.557 28.738 -0.241 0.000 0.898 274 Q HN 0.381 nan 8.270 nan 0.000 0.430 275 A N -0.037 122.868 122.820 0.141 0.000 1.898 275 A HA -0.178 4.143 4.320 0.001 0.000 0.216 275 A C 2.294 179.813 177.584 -0.109 0.000 1.181 275 A CA 1.385 53.357 52.037 -0.107 0.000 0.620 275 A CB -0.910 17.841 19.000 -0.414 0.000 0.819 275 A HN 0.625 nan 8.150 nan 0.000 0.442 276 C N -0.920 118.329 119.300 -0.084 0.000 2.446 276 C HA -0.038 4.422 4.460 0.001 0.000 0.277 276 C C 2.653 177.622 174.990 -0.035 0.000 1.275 276 C CA 1.092 60.072 59.018 -0.063 0.000 1.727 276 C CB -1.038 26.678 27.740 -0.039 0.000 2.010 276 C HN 0.790 nan 8.230 nan 0.000 0.486 277 E N 1.146 121.335 120.200 -0.017 0.000 2.072 277 E HA -0.220 4.131 4.350 0.001 0.000 0.191 277 E C 1.193 177.793 176.600 0.001 0.000 0.985 277 E CA 1.511 57.907 56.400 -0.007 0.000 0.801 277 E CB -0.117 29.581 29.700 -0.003 0.000 0.750 277 E HN 0.525 nan 8.360 nan 0.000 0.452 278 D N 0.171 120.584 120.400 0.023 0.000 2.264 278 D HA -0.119 4.522 4.640 0.001 0.000 0.208 278 D C 1.669 177.966 176.300 -0.004 0.000 0.966 278 D CA 0.683 54.704 54.000 0.035 0.000 0.864 278 D CB 0.051 40.923 40.800 0.121 0.000 0.933 278 D HN 0.019 nan 8.370 nan 0.000 0.499 279 K N 0.253 120.632 120.400 -0.035 0.000 2.063 279 K HA 0.040 4.361 4.320 0.001 0.000 0.204 279 K C 0.957 177.532 176.600 -0.042 0.000 1.039 279 K CA -0.117 56.137 56.287 -0.054 0.000 0.957 279 K CB -0.463 31.985 32.500 -0.086 0.000 0.764 279 K HN 0.137 nan 8.250 nan 0.000 0.447 280 L N 0.208 121.407 121.223 -0.041 0.000 2.475 280 L HA 0.190 4.531 4.340 0.001 0.000 0.250 280 L C 1.534 178.387 176.870 -0.029 0.000 1.224 280 L CA 0.959 55.775 54.840 -0.039 0.000 0.821 280 L CB 0.334 42.369 42.059 -0.041 0.000 1.141 280 L HN 0.301 nan 8.230 nan 0.000 0.494 281 G N 0.635 109.417 108.800 -0.029 0.000 2.434 281 G HA2 0.181 4.142 3.960 0.001 0.000 0.214 281 G HA3 0.181 4.142 3.960 0.001 0.000 0.214 281 G C 0.353 175.245 174.900 -0.014 0.000 1.202 281 G CA 0.717 45.805 45.100 -0.021 0.000 0.788 281 G HN 0.959 nan 8.290 nan 0.000 0.539 282 A N -0.746 122.065 122.820 -0.015 0.000 2.578 282 A HA 0.630 4.951 4.320 0.001 0.000 0.255 282 A C -1.205 176.375 177.584 -0.007 0.000 1.251 282 A CA -0.242 51.791 52.037 -0.008 0.000 0.882 282 A CB 0.872 19.868 19.000 -0.007 0.000 1.416 282 A HN 0.232 nan 8.150 nan 0.000 0.462 283 D N -1.058 119.342 120.400 -0.000 0.000 2.181 283 D HA 0.538 5.179 4.640 0.001 0.000 0.248 283 D C -0.880 175.424 176.300 0.007 0.000 1.020 283 D CA 0.108 54.111 54.000 0.004 0.000 0.891 283 D CB 0.900 41.707 40.800 0.012 0.000 1.187 283 D HN 0.644 nan 8.370 nan 0.000 0.443 284 Q N 1.546 121.353 119.800 0.012 0.000 2.613 284 Q HA 0.176 4.517 4.340 0.001 0.000 0.231 284 Q C -1.471 174.546 176.000 0.028 0.000 0.879 284 Q CA -0.995 54.818 55.803 0.016 0.000 1.083 284 Q CB 0.498 29.240 28.738 0.006 0.000 1.588 284 Q HN 0.192 nan 8.270 nan 0.000 0.500 285 Q N 3.429 123.250 119.800 0.035 0.000 3.700 285 Q HA -0.060 4.280 4.340 0.001 0.000 0.401 285 Q C -1.961 174.081 176.000 0.069 0.000 1.030 285 Q CA 0.785 56.618 55.803 0.050 0.000 1.246 285 Q CB -0.313 28.441 28.738 0.027 0.000 1.132 285 Q HN 0.609 nan 8.270 nan 0.000 0.504 286 P HA 0.392 nan 4.420 nan 0.000 0.282 286 P C -1.334 176.098 177.300 0.220 0.000 1.259 286 P CA -0.592 62.618 63.100 0.183 0.000 0.826 286 P CB 1.230 33.061 31.700 0.218 0.000 1.064 287 A N 2.436 125.396 122.820 0.233 0.000 2.318 287 A HA 0.839 5.160 4.320 0.001 0.000 0.324 287 A C -0.744 177.099 177.584 0.432 0.000 1.170 287 A CA -0.450 51.698 52.037 0.185 0.000 0.810 287 A CB 0.073 19.231 19.000 0.263 0.000 1.198 287 A HN 0.589 nan 8.150 nan 0.000 0.484 288 F N -0.499 119.583 119.950 0.222 0.000 2.770 288 F HA 0.651 5.178 4.527 0.001 0.000 0.313 288 F C -1.556 174.360 175.800 0.193 0.000 1.154 288 F CA -1.219 56.965 58.000 0.308 0.000 0.923 288 F CB 1.222 40.326 39.000 0.174 0.000 1.301 288 F HN 0.268 nan 8.300 nan 0.000 0.449 289 V N 3.248 123.546 119.914 0.640 0.000 2.516 289 V HA 0.441 4.562 4.120 0.001 0.000 0.271 289 V C -0.785 175.650 176.094 0.568 0.000 0.992 289 V CA -0.353 62.276 62.300 0.547 0.000 0.857 289 V CB 1.123 33.329 31.823 0.639 0.000 1.047 289 V HN 0.744 nan 8.190 nan 0.000 0.455 290 L N 4.063 125.528 121.223 0.403 0.000 2.334 290 L HA 0.699 5.039 4.340 0.001 0.000 0.273 290 L C -1.251 175.664 176.870 0.075 0.000 1.013 290 L CA -0.842 54.156 54.840 0.263 0.000 0.816 290 L CB 2.281 44.447 42.059 0.179 0.000 1.278 290 L HN 0.436 nan 8.230 nan 0.000 0.431 291 Y N 2.496 122.964 120.300 0.280 0.000 2.338 291 Y HA 0.514 5.065 4.550 0.001 0.000 0.333 291 Y C -0.500 175.532 175.900 0.221 0.000 0.968 291 Y CA -0.745 57.526 58.100 0.286 0.000 1.123 291 Y CB 1.852 40.428 38.460 0.193 0.000 1.165 291 Y HN 0.280 nan 8.280 nan 0.000 0.452 292 L N 4.122 125.562 121.223 0.362 0.000 2.296 292 L HA 0.582 4.923 4.340 0.001 0.000 0.286 292 L C -0.741 176.293 176.870 0.273 0.000 1.023 292 L CA -0.459 54.562 54.840 0.301 0.000 0.812 292 L CB 0.959 43.176 42.059 0.263 0.000 1.223 292 L HN 0.487 nan 8.230 nan 0.000 0.421 293 E N 6.323 126.657 120.200 0.224 0.000 2.133 293 E HA 0.477 4.828 4.350 0.001 0.000 0.274 293 E C -1.132 175.539 176.600 0.118 0.000 0.930 293 E CA -0.147 56.353 56.400 0.168 0.000 0.770 293 E CB 2.382 32.163 29.700 0.135 0.000 1.104 293 E HN 0.704 nan 8.360 nan 0.000 0.403 294 I N 1.305 121.950 120.570 0.124 0.000 2.913 294 I HA 0.181 4.352 4.170 0.001 0.000 0.302 294 I C -1.009 175.172 176.117 0.106 0.000 1.246 294 I CA -0.968 60.389 61.300 0.095 0.000 1.010 294 I CB 2.380 40.463 38.000 0.139 0.000 1.259 294 I HN 0.290 nan 8.210 nan 0.000 0.434 295 D N 7.117 127.573 120.400 0.093 0.000 2.487 295 D HA 0.092 4.733 4.640 0.001 0.000 0.243 295 D C -1.829 174.556 176.300 0.141 0.000 1.154 295 D CA -0.872 53.198 54.000 0.117 0.000 0.876 295 D CB 1.324 42.190 40.800 0.111 0.000 1.161 295 D HN 0.221 nan 8.370 nan 0.000 0.478 296 P HA -0.192 nan 4.420 nan 0.000 0.217 296 P C 0.378 177.659 177.300 -0.032 0.000 1.148 296 P CA 1.381 64.497 63.100 0.027 0.000 0.834 296 P CB 0.044 31.726 31.700 -0.031 0.000 0.783 297 H N -1.607 117.470 119.070 0.011 0.000 2.524 297 H HA 0.007 4.564 4.556 0.001 0.000 0.282 297 H C 1.672 177.013 175.328 0.021 0.000 1.016 297 H CA 0.854 56.901 56.048 -0.003 0.000 1.270 297 H CB -0.361 29.398 29.762 -0.006 0.000 1.394 297 H HN 0.149 nan 8.280 nan 0.000 0.568 298 Q N 0.228 120.133 119.800 0.176 0.000 2.360 298 Q HA 0.159 4.500 4.340 0.001 0.000 0.202 298 Q C -0.101 176.029 176.000 0.216 0.000 0.915 298 Q CA 0.089 56.014 55.803 0.204 0.000 0.943 298 Q CB 0.954 29.812 28.738 0.200 0.000 1.064 298 Q HN 0.241 nan 8.270 nan 0.000 0.511 299 V N 0.644 120.626 119.914 0.113 0.000 2.841 299 V HA 0.358 4.479 4.120 0.001 0.000 0.310 299 V C -1.796 174.250 176.094 -0.080 0.000 1.090 299 V CA -0.907 61.403 62.300 0.016 0.000 0.930 299 V CB 2.507 34.336 31.823 0.010 0.000 1.014 299 V HN -0.090 nan 8.190 nan 0.000 0.425 300 D N 3.959 124.282 120.400 -0.129 0.000 2.392 300 D HA 0.323 4.964 4.640 0.001 0.000 0.228 300 D C 0.528 176.751 176.300 -0.128 0.000 1.074 300 D CA -0.009 53.917 54.000 -0.124 0.000 0.838 300 D CB 1.850 42.597 40.800 -0.089 0.000 1.067 300 D HN 0.539 nan 8.370 nan 0.000 0.511 301 V N 1.694 121.532 119.914 -0.127 0.000 3.542 301 V HA 0.273 4.394 4.120 0.001 0.000 0.296 301 V C 0.622 176.744 176.094 0.046 0.000 1.364 301 V CA -0.352 61.920 62.300 -0.046 0.000 1.118 301 V CB -0.689 31.123 31.823 -0.018 0.000 0.972 301 V HN 0.545 nan 8.190 nan 0.000 0.430 302 N N 0.434 119.114 118.700 -0.033 0.000 3.301 302 N HA 0.335 5.076 4.740 0.001 0.000 0.289 302 N C 0.252 175.803 175.510 0.069 0.000 1.343 302 N CA -0.068 53.025 53.050 0.070 0.000 1.136 302 N CB 1.136 39.589 38.487 -0.058 0.000 1.402 302 N HN 0.289 nan 8.380 nan 0.000 0.516 303 V N 0.160 120.134 119.914 0.099 0.000 3.371 303 V HA 0.158 4.279 4.120 0.001 0.000 0.246 303 V C -0.191 175.970 176.094 0.112 0.000 1.303 303 V CA 0.167 62.514 62.300 0.078 0.000 1.156 303 V CB 0.143 32.000 31.823 0.056 0.000 0.929 303 V HN 0.501 nan 8.190 nan 0.000 0.459 304 H N 1.188 120.275 119.070 0.029 0.000 2.679 304 H HA 0.409 4.966 4.556 0.001 0.000 0.360 304 H C -1.984 173.313 175.328 -0.051 0.000 1.105 304 H CA -1.538 54.499 56.048 -0.018 0.000 1.196 304 H CB 2.935 32.684 29.762 -0.022 0.000 1.636 304 H HN -0.166 nan 8.280 nan 0.000 0.531 305 P HA -0.164 nan 4.420 nan 0.000 0.217 305 P C 0.489 177.693 177.300 -0.161 0.000 1.148 305 P CA 1.615 64.569 63.100 -0.243 0.000 0.828 305 P CB 0.233 31.748 31.700 -0.308 0.000 0.783 306 A N -1.012 121.769 122.820 -0.066 0.000 2.387 306 A HA 0.236 4.557 4.320 0.001 0.000 0.234 306 A C 0.569 178.135 177.584 -0.030 0.000 1.253 306 A CA -0.123 51.831 52.037 -0.139 0.000 0.894 306 A CB -0.527 18.170 19.000 -0.504 0.000 0.963 306 A HN -0.017 nan 8.150 nan 0.000 0.508 307 K N -0.357 120.097 120.400 0.091 0.000 3.096 307 K HA -0.226 4.095 4.320 0.001 0.000 0.266 307 K C 0.183 176.887 176.600 0.173 0.000 1.043 307 K CA 1.217 57.596 56.287 0.153 0.000 0.758 307 K CB -2.766 29.821 32.500 0.144 0.000 1.260 307 K HN 0.840 nan 8.250 nan 0.000 0.481 308 H N -0.489 118.555 119.070 -0.043 0.000 2.548 308 H HA 0.073 4.630 4.556 0.001 0.000 0.268 308 H C 0.159 175.398 175.328 -0.149 0.000 0.975 308 H CA 0.350 56.266 56.048 -0.219 0.000 1.195 308 H CB 0.470 29.864 29.762 -0.614 0.000 1.397 308 H HN 0.421 nan 8.280 nan 0.000 0.572 309 E N 0.269 120.503 120.200 0.057 0.000 2.429 309 E HA 0.461 4.812 4.350 0.001 0.000 0.276 309 E C -1.240 175.362 176.600 0.003 0.000 0.953 309 E CA -0.959 55.455 56.400 0.024 0.000 0.787 309 E CB 3.211 32.929 29.700 0.030 0.000 1.307 309 E HN 0.001 nan 8.360 nan 0.000 0.458 310 V N -2.041 117.826 119.914 -0.078 0.000 3.188 310 V HA 0.711 4.831 4.120 0.001 0.000 0.305 310 V C -1.198 174.732 176.094 -0.274 0.000 1.232 310 V CA -1.065 61.117 62.300 -0.197 0.000 1.043 310 V CB 2.194 33.812 31.823 -0.341 0.000 1.068 310 V HN 0.625 nan 8.190 nan 0.000 0.439 311 R N 1.266 121.580 120.500 -0.309 0.000 2.513 311 R HA 0.647 4.988 4.340 0.001 0.000 0.301 311 R C -1.895 174.249 176.300 -0.261 0.000 0.968 311 R CA -0.379 55.595 56.100 -0.211 0.000 0.872 311 R CB 2.213 32.477 30.300 -0.059 0.000 1.177 311 R HN 0.705 nan 8.270 nan 0.000 0.444 312 F N 2.205 122.203 119.950 0.079 0.000 2.408 312 F HA 0.215 4.743 4.527 0.001 0.000 0.344 312 F C 1.972 177.847 175.800 0.125 0.000 1.112 312 F CA -0.402 57.654 58.000 0.093 0.000 1.096 312 F CB 0.809 39.858 39.000 0.082 0.000 1.129 312 F HN 0.601 nan 8.300 nan 0.000 0.486 313 H N 2.389 121.580 119.070 0.202 0.000 2.274 313 H HA -0.091 4.466 4.556 0.001 0.000 0.296 313 H C 0.271 175.668 175.328 0.116 0.000 1.061 313 H CA 1.381 57.501 56.048 0.120 0.000 1.226 313 H CB 0.316 30.134 29.762 0.093 0.000 1.370 313 H HN 0.574 nan 8.280 nan 0.000 0.507 314 Q N 1.555 121.322 119.800 -0.055 0.000 3.184 314 Q HA 0.023 4.364 4.340 0.001 0.000 0.288 314 Q C 1.238 177.232 176.000 -0.010 0.000 1.412 314 Q CA -0.220 55.492 55.803 -0.152 0.000 0.991 314 Q CB 0.792 29.435 28.738 -0.158 0.000 1.688 314 Q HN 0.320 nan 8.270 nan 0.000 0.554 315 S N 2.304 118.037 115.700 0.055 0.000 2.368 315 S HA -0.242 4.229 4.470 0.001 0.000 0.226 315 S C 1.833 176.464 174.600 0.052 0.000 1.044 315 S CA 1.555 59.817 58.200 0.103 0.000 1.062 315 S CB 0.194 63.464 63.200 0.116 0.000 0.931 315 S HN 0.555 nan 8.310 nan 0.000 0.440 316 R N 0.727 121.234 120.500 0.012 0.000 2.096 316 R HA 0.024 4.365 4.340 0.001 0.000 0.235 316 R C 2.263 178.585 176.300 0.036 0.000 1.127 316 R CA 0.932 57.034 56.100 0.003 0.000 0.968 316 R CB -1.748 28.532 30.300 -0.032 0.000 0.861 316 R HN 0.425 nan 8.270 nan 0.000 0.440 317 L N 0.801 122.023 121.223 -0.001 0.000 1.989 317 L HA -0.143 4.197 4.340 0.001 0.000 0.211 317 L C 2.509 179.390 176.870 0.019 0.000 1.071 317 L CA 1.332 56.167 54.840 -0.008 0.000 0.749 317 L CB -0.438 41.583 42.059 -0.064 0.000 0.890 317 L HN -0.102 nan 8.230 nan 0.000 0.431 318 V N -0.799 119.088 119.914 -0.045 0.000 2.295 318 V HA -0.365 3.755 4.120 0.001 0.000 0.246 318 V C 2.562 178.668 176.094 0.019 0.000 1.049 318 V CA 2.078 64.308 62.300 -0.116 0.000 1.024 318 V CB -0.966 30.568 31.823 -0.482 0.000 0.648 318 V HN 0.621 nan 8.190 nan 0.000 0.447 319 H N 0.347 119.389 119.070 -0.045 0.000 2.289 319 H HA -0.243 4.314 4.556 0.001 0.000 0.296 319 H C 2.319 177.687 175.328 0.066 0.000 1.091 319 H CA 2.336 58.391 56.048 0.012 0.000 1.274 319 H CB -0.425 29.353 29.762 0.027 0.000 1.364 319 H HN 0.535 nan 8.280 nan 0.000 0.490 320 D N -0.495 120.090 120.400 0.308 0.000 2.144 320 D HA -0.175 4.466 4.640 0.001 0.000 0.199 320 D C 2.208 178.644 176.300 0.227 0.000 0.984 320 D CA 0.777 54.943 54.000 0.276 0.000 0.834 320 D CB -0.393 40.531 40.800 0.206 0.000 0.955 320 D HN 0.334 nan 8.370 nan 0.000 0.465 321 F N 1.582 121.568 119.950 0.060 0.000 2.102 321 F HA -0.126 4.402 4.527 0.001 0.000 0.298 321 F C 2.251 178.066 175.800 0.025 0.000 1.105 321 F CA 1.276 59.340 58.000 0.107 0.000 1.239 321 F CB -0.412 38.622 39.000 0.057 0.000 0.991 321 F HN -0.092 nan 8.300 nan 0.000 0.474 322 I N -1.012 119.517 120.570 -0.069 0.000 2.252 322 I HA -0.296 3.875 4.170 0.001 0.000 0.245 322 I C 2.292 178.186 176.117 -0.372 0.000 1.102 322 I CA 1.472 62.607 61.300 -0.275 0.000 1.385 322 I CB -0.792 37.102 38.000 -0.177 0.000 1.064 322 I HN 0.235 nan 8.210 nan 0.000 0.414 323 Y N 2.107 122.172 120.300 -0.392 0.000 2.097 323 Y HA -0.329 4.221 4.550 0.001 0.000 0.282 323 Y C 2.717 178.380 175.900 -0.395 0.000 1.152 323 Y CA 1.745 59.624 58.100 -0.368 0.000 1.136 323 Y CB -0.331 37.973 38.460 -0.261 0.000 0.975 323 Y HN 0.144 nan 8.280 nan 0.000 0.498 324 Q N -0.005 119.524 119.800 -0.451 0.000 2.084 324 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 324 Q C 2.584 177.827 176.000 -1.261 0.000 0.978 324 Q CA 1.408 56.823 55.803 -0.647 0.000 0.844 324 Q CB -1.238 27.385 28.738 -0.192 0.000 0.898 324 Q HN 0.666 nan 8.270 nan 0.000 0.426 325 G N 0.443 108.282 108.800 -1.601 0.000 2.446 325 G HA2 -0.200 3.761 3.960 0.001 0.000 0.217 325 G HA3 -0.200 3.761 3.960 0.001 0.000 0.217 325 G C 1.633 175.914 174.900 -1.032 0.000 1.168 325 G CA 1.205 45.127 45.100 -1.963 0.000 0.771 325 G HN 0.281 nan 8.290 nan 0.000 0.551 326 V N 0.661 120.137 119.914 -0.730 0.000 2.307 326 V HA -0.085 4.036 4.120 0.001 0.000 0.245 326 V C 2.652 178.451 176.094 -0.491 0.000 1.045 326 V CA 1.477 63.479 62.300 -0.496 0.000 1.024 326 V CB -0.512 31.068 31.823 -0.406 0.000 0.651 326 V HN 0.324 nan 8.190 nan 0.000 0.449 327 L N 0.236 121.080 121.223 -0.632 0.000 2.127 327 L HA -0.134 4.206 4.340 0.001 0.000 0.211 327 L C 2.568 179.175 176.870 -0.438 0.000 1.089 327 L CA 2.272 56.780 54.840 -0.554 0.000 0.757 327 L CB -0.736 40.860 42.059 -0.771 0.000 0.899 327 L HN 0.329 nan 8.230 nan 0.000 0.434 328 S N -1.709 113.657 115.700 -0.557 0.000 2.402 328 S HA -0.107 4.364 4.470 0.001 0.000 0.229 328 S C 1.855 176.302 174.600 -0.256 0.000 1.021 328 S CA 1.309 59.257 58.200 -0.419 0.000 0.974 328 S CB -0.221 62.576 63.200 -0.671 0.000 0.800 328 S HN 0.319 nan 8.310 nan 0.000 0.484 329 V N 1.747 121.496 119.914 -0.275 0.000 2.591 329 V HA 0.059 4.180 4.120 0.001 0.000 0.249 329 V C 2.037 178.058 176.094 -0.122 0.000 1.053 329 V CA 1.077 63.284 62.300 -0.155 0.000 1.068 329 V CB -0.548 31.190 31.823 -0.142 0.000 0.689 329 V HN 0.464 nan 8.190 nan 0.000 0.462 330 L N -0.445 120.684 121.223 -0.157 0.000 2.622 330 L HA 0.014 4.355 4.340 0.001 0.000 0.233 330 L C 0.935 177.748 176.870 -0.095 0.000 1.156 330 L CA 0.837 55.608 54.840 -0.116 0.000 0.866 330 L CB -0.315 41.661 42.059 -0.138 0.000 0.980 330 L HN 0.481 nan 8.230 nan 0.000 0.448 331 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 331 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 331 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 331 Q CB 0.000 28.689 28.738 -0.083 0.000 1.108 331 Q HN 0.000 nan 8.270 nan 0.000 0.481