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 3ca8_1_B DATA FIRST_RESID 5 DATA SEQUENCE PFPTLSPATI DAINVIGQWL AQDDFSGEVP YQADCVILAG NAVMPTIDAA DATA SEQUENCE CKIARDQQIP LLISGGIGHS TTFLYSAIAQ HPHYNTIRTT GRAEATILAD DATA SEQUENCE IAHQFWHIPH EKIWIEDQST NCGENARFSI ALLNQAVERV HTAIVVQDPT DATA SEQUENCE MQRRTMATFR RMTGDNPDAP RWLSYPGFVP QLGNNADSVI FINQLQGLWP DATA SEQUENCE VERYLSLLTG ELPRLRDDSD GYGPRGRDFI VHVDFPAEVI HAWQTLKHDA DATA SEQUENCE VLIEAMESR 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.360 177.300 0.101 0.000 1.155 5 P CA 0.000 63.153 63.100 0.088 0.000 0.800 5 P CB 0.000 31.749 31.700 0.081 0.000 0.726 6 F N 1.719 121.682 119.950 0.021 0.000 2.456 6 F HA 0.425 4.952 4.527 -0.000 0.000 0.358 6 F C -1.946 173.855 175.800 0.002 0.000 1.095 6 F CA -1.350 56.657 58.000 0.013 0.000 1.216 6 F CB 0.516 39.521 39.000 0.008 0.000 1.125 6 F HN 0.032 nan 8.300 nan 0.000 0.549 7 P HA -0.015 nan 4.420 nan 0.000 0.266 7 P C -0.692 176.604 177.300 -0.006 0.000 1.193 7 P CA -0.103 62.863 63.100 -0.224 0.000 0.770 7 P CB 0.179 31.660 31.700 -0.366 0.000 0.836 8 T N 1.118 115.679 114.554 0.011 0.000 2.908 8 T HA 0.213 4.563 4.350 -0.000 0.000 0.301 8 T C 0.025 174.758 174.700 0.054 0.000 1.019 8 T CA -0.108 62.019 62.100 0.045 0.000 1.152 8 T CB -0.415 68.466 68.868 0.021 0.000 0.966 8 T HN 0.143 nan 8.240 nan 0.000 0.540 9 L N 3.115 124.387 121.223 0.083 0.000 2.322 9 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 9 L C 0.944 177.842 176.870 0.047 0.000 1.012 9 L CA -1.297 53.590 54.840 0.077 0.000 0.815 9 L CB 2.037 44.164 42.059 0.113 0.000 1.295 9 L HN 0.968 nan 8.230 nan 0.000 0.438 10 S N 0.765 116.488 115.700 0.039 0.000 2.568 10 S HA 0.146 4.616 4.470 -0.000 0.000 0.282 10 S C -1.878 172.739 174.600 0.028 0.000 1.338 10 S CA -0.815 57.402 58.200 0.029 0.000 1.045 10 S CB 0.826 64.042 63.200 0.026 0.000 0.873 10 S HN 0.428 nan 8.310 nan 0.000 0.516 11 P HA -0.114 nan 4.420 nan 0.000 0.216 11 P C 1.599 178.914 177.300 0.025 0.000 1.150 11 P CA 2.001 65.116 63.100 0.023 0.000 0.843 11 P CB -0.271 31.443 31.700 0.023 0.000 0.787 12 A N -1.035 121.800 122.820 0.026 0.000 1.908 12 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 12 A C 2.294 179.886 177.584 0.013 0.000 1.181 12 A CA 2.515 54.567 52.037 0.025 0.000 0.627 12 A CB -1.838 17.178 19.000 0.027 0.000 0.818 12 A HN 0.171 nan 8.150 nan 0.000 0.445 13 T N 0.134 114.697 114.554 0.015 0.000 2.857 13 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 13 T C 1.791 176.497 174.700 0.009 0.000 1.048 13 T CA 1.072 63.178 62.100 0.011 0.000 1.139 13 T CB -0.220 68.665 68.868 0.027 0.000 0.874 13 T HN 0.295 nan 8.240 nan 0.000 0.455 14 I N 1.997 122.576 120.570 0.014 0.000 2.226 14 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 14 I C 2.094 178.218 176.117 0.011 0.000 1.100 14 I CA 1.464 62.769 61.300 0.007 0.000 1.374 14 I CB -1.002 37.003 38.000 0.008 0.000 1.057 14 I HN 0.210 nan 8.210 nan 0.000 0.413 15 D N 1.150 121.561 120.400 0.018 0.000 2.104 15 D HA -0.135 4.505 4.640 -0.000 0.000 0.194 15 D C 2.276 178.589 176.300 0.022 0.000 0.994 15 D CA 1.630 55.646 54.000 0.026 0.000 0.830 15 D CB -0.101 40.720 40.800 0.035 0.000 0.959 15 D HN 0.304 nan 8.370 nan 0.000 0.452 16 A N 0.797 123.620 122.820 0.005 0.000 1.877 16 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 16 A C 2.417 179.994 177.584 -0.011 0.000 1.186 16 A CA 0.991 53.020 52.037 -0.012 0.000 0.620 16 A CB -0.801 18.171 19.000 -0.046 0.000 0.822 16 A HN 0.197 nan 8.150 nan 0.000 0.443 17 I N 0.239 120.802 120.570 -0.012 0.000 2.151 17 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 17 I C 2.086 178.223 176.117 0.033 0.000 1.080 17 I CA 1.480 62.772 61.300 -0.013 0.000 1.339 17 I CB -0.483 37.510 38.000 -0.012 0.000 1.039 17 I HN 0.318 nan 8.210 nan 0.000 0.409 18 N N 0.334 119.060 118.700 0.044 0.000 2.244 18 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 18 N C 1.899 177.450 175.510 0.068 0.000 1.016 18 N CA 0.994 54.085 53.050 0.069 0.000 0.866 18 N CB -0.425 38.096 38.487 0.056 0.000 0.980 18 N HN 0.175 nan 8.380 nan 0.000 0.430 19 V N 1.582 121.526 119.914 0.049 0.000 2.343 19 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 19 V C 2.221 178.352 176.094 0.062 0.000 1.051 19 V CA 1.156 63.486 62.300 0.050 0.000 1.036 19 V CB -0.333 31.506 31.823 0.027 0.000 0.654 19 V HN 0.200 nan 8.190 nan 0.000 0.451 20 I N 0.485 121.074 120.570 0.031 0.000 2.179 20 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 20 I C 2.633 178.805 176.117 0.091 0.000 1.088 20 I CA 1.709 63.033 61.300 0.041 0.000 1.357 20 I CB -0.991 36.971 38.000 -0.063 0.000 1.051 20 I HN 0.396 nan 8.210 nan 0.000 0.409 21 G N -0.145 108.692 108.800 0.063 0.000 2.469 21 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 21 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 21 G C 1.560 176.514 174.900 0.090 0.000 1.150 21 G CA 0.879 46.041 45.100 0.104 0.000 0.763 21 G HN 0.414 nan 8.290 nan 0.000 0.561 22 Q N -1.058 118.805 119.800 0.105 0.000 2.061 22 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 22 Q C 2.247 178.310 176.000 0.106 0.000 0.984 22 Q CA 1.699 57.555 55.803 0.089 0.000 0.846 22 Q CB -0.344 28.453 28.738 0.098 0.000 0.902 22 Q HN 0.602 nan 8.270 nan 0.000 0.421 23 W N 0.911 122.173 121.300 -0.065 0.000 2.342 23 W HA -0.178 4.482 4.660 -0.000 0.000 0.297 23 W C 1.586 178.030 176.519 -0.124 0.000 1.213 23 W CA 1.461 58.750 57.345 -0.094 0.000 1.251 23 W CB -0.272 29.115 29.460 -0.121 0.000 1.136 23 W HN 0.174 nan 8.180 nan 0.000 0.526 24 L N 0.085 121.231 121.223 -0.128 0.000 2.156 24 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 24 L C 2.625 179.331 176.870 -0.273 0.000 1.095 24 L CA 1.223 55.866 54.840 -0.329 0.000 0.770 24 L CB -1.183 40.749 42.059 -0.211 0.000 0.914 24 L HN 0.056 nan 8.230 nan 0.000 0.439 25 A N -1.081 121.636 122.820 -0.172 0.000 1.970 25 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 25 A C 1.141 178.629 177.584 -0.160 0.000 1.170 25 A CA 0.651 52.584 52.037 -0.173 0.000 0.645 25 A CB -0.072 18.829 19.000 -0.165 0.000 0.816 25 A HN 0.376 nan 8.150 nan 0.000 0.447 26 Q N 0.480 120.200 119.800 -0.133 0.000 2.347 26 Q HA 0.280 4.620 4.340 -0.000 0.000 0.262 26 Q C -1.643 174.302 176.000 -0.092 0.000 0.980 26 Q CA -0.543 55.215 55.803 -0.076 0.000 0.867 26 Q CB 1.422 30.151 28.738 -0.015 0.000 1.242 26 Q HN 0.347 nan 8.270 nan 0.000 0.453 27 D N 2.171 122.544 120.400 -0.045 0.000 2.374 27 D HA -0.010 4.630 4.640 -0.000 0.000 0.240 27 D C 0.356 176.691 176.300 0.060 0.000 1.229 27 D CA -0.104 53.888 54.000 -0.014 0.000 0.895 27 D CB 0.719 41.542 40.800 0.038 0.000 1.046 27 D HN 0.461 nan 8.370 nan 0.000 0.498 28 D N 2.710 123.145 120.400 0.058 0.000 2.183 28 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 28 D C 1.746 178.116 176.300 0.118 0.000 0.969 28 D CA 0.318 54.371 54.000 0.088 0.000 0.842 28 D CB -0.494 40.365 40.800 0.100 0.000 0.957 28 D HN 0.443 nan 8.370 nan 0.000 0.484 29 F N 2.073 122.034 119.950 0.018 0.000 2.063 29 F HA -0.317 4.210 4.527 -0.000 0.000 0.298 29 F C 2.326 178.144 175.800 0.029 0.000 1.105 29 F CA 2.647 60.667 58.000 0.033 0.000 1.215 29 F CB -0.367 38.657 39.000 0.041 0.000 0.972 29 F HN 0.119 nan 8.300 nan 0.000 0.483 30 S N -0.776 115.103 115.700 0.297 0.000 2.501 30 S HA 0.286 4.756 4.470 -0.000 0.000 0.220 30 S C 1.953 176.579 174.600 0.042 0.000 0.997 30 S CA 0.521 58.824 58.200 0.171 0.000 0.919 30 S CB -0.481 62.847 63.200 0.213 0.000 0.778 30 S HN 0.886 nan 8.310 nan 0.000 0.523 31 G N 2.398 111.229 108.800 0.052 0.000 3.434 31 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.343 31 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.343 31 G C 0.460 175.366 174.900 0.010 0.000 1.240 31 G CA 0.821 45.934 45.100 0.023 0.000 0.996 31 G HN 0.581 nan 8.290 nan 0.000 0.650 32 E N -0.033 120.146 120.200 -0.034 0.000 2.921 32 E HA 0.380 4.730 4.350 -0.000 0.000 0.203 32 E C 0.160 176.681 176.600 -0.131 0.000 0.975 32 E CA -0.110 56.257 56.400 -0.056 0.000 1.225 32 E CB 0.767 30.456 29.700 -0.019 0.000 1.048 32 E HN 0.331 nan 8.360 nan 0.000 0.477 33 V N 3.530 123.338 119.914 -0.177 0.000 2.493 33 V HA 0.047 4.167 4.120 -0.000 0.000 0.292 33 V C -2.004 173.868 176.094 -0.369 0.000 1.016 33 V CA -0.754 61.422 62.300 -0.207 0.000 1.097 33 V CB 0.082 31.809 31.823 -0.160 0.000 0.947 33 V HN 0.232 nan 8.190 nan 0.000 0.479 34 P HA -0.038 nan 4.420 nan 0.000 0.264 34 P C -0.677 176.456 177.300 -0.278 0.000 1.179 34 P CA 0.277 63.247 63.100 -0.217 0.000 0.763 34 P CB 0.107 31.756 31.700 -0.085 0.000 0.806 35 Y N 1.263 121.557 120.300 -0.011 0.000 2.830 35 Y HA 0.177 4.727 4.550 -0.000 0.000 0.371 35 Y C 0.773 176.632 175.900 -0.068 0.000 1.246 35 Y CA 0.208 58.279 58.100 -0.048 0.000 1.890 35 Y CB -0.603 37.790 38.460 -0.112 0.000 1.995 35 Y HN 0.239 nan 8.280 nan 0.000 0.430 36 Q N 1.464 121.281 119.800 0.028 0.000 2.347 36 Q HA 0.781 5.121 4.340 -0.000 0.000 0.262 36 Q C -0.571 175.431 176.000 0.003 0.000 0.980 36 Q CA -0.619 55.188 55.803 0.007 0.000 0.867 36 Q CB 1.828 30.562 28.738 -0.006 0.000 1.242 36 Q HN 0.561 nan 8.270 nan 0.000 0.453 37 A N 1.823 124.641 122.820 -0.003 0.000 2.530 37 A HA 0.471 4.791 4.320 -0.000 0.000 0.288 37 A C -0.522 177.050 177.584 -0.020 0.000 1.172 37 A CA -0.669 51.363 52.037 -0.008 0.000 0.733 37 A CB 1.232 20.229 19.000 -0.004 0.000 1.320 37 A HN 0.692 nan 8.150 nan 0.000 0.419 38 D N -0.545 119.841 120.400 -0.024 0.000 2.354 38 D HA 0.183 4.823 4.640 -0.000 0.000 0.209 38 D C 0.452 176.719 176.300 -0.056 0.000 1.015 38 D CA 1.472 55.453 54.000 -0.030 0.000 0.867 38 D CB 0.066 40.847 40.800 -0.032 0.000 0.933 38 D HN 0.773 nan 8.370 nan 0.000 0.520 39 C N -1.952 117.312 119.300 -0.061 0.000 3.275 39 C HA 0.690 5.150 4.460 -0.000 0.000 0.340 39 C C -1.030 173.914 174.990 -0.077 0.000 1.366 39 C CA -0.989 57.965 59.018 -0.107 0.000 1.227 39 C CB 1.229 28.913 27.740 -0.093 0.000 1.512 39 C HN -0.123 nan 8.230 nan 0.000 0.461 40 V N 1.616 121.464 119.914 -0.110 0.000 2.540 40 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 40 V C -0.260 175.806 176.094 -0.046 0.000 1.035 40 V CA -0.312 61.939 62.300 -0.082 0.000 0.873 40 V CB 1.605 33.348 31.823 -0.133 0.000 0.992 40 V HN 0.784 nan 8.190 nan 0.000 0.428 41 I N 5.341 125.912 120.570 0.001 0.000 2.339 41 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 41 I C -0.724 175.402 176.117 0.015 0.000 0.994 41 I CA -0.622 60.703 61.300 0.042 0.000 1.191 41 I CB 1.648 39.700 38.000 0.088 0.000 1.343 41 I HN 0.396 nan 8.210 nan 0.000 0.458 42 L N 7.656 128.887 121.223 0.014 0.000 2.264 42 L HA 0.648 4.988 4.340 -0.000 0.000 0.287 42 L C 0.222 177.109 176.870 0.029 0.000 1.039 42 L CA -0.232 54.608 54.840 0.000 0.000 0.829 42 L CB 0.752 42.792 42.059 -0.032 0.000 1.211 42 L HN 0.659 nan 8.230 nan 0.000 0.427 43 A N 3.870 126.711 122.820 0.035 0.000 2.401 43 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 43 A C 0.706 178.300 177.584 0.016 0.000 1.103 43 A CA 0.035 52.094 52.037 0.037 0.000 0.789 43 A CB 0.053 19.080 19.000 0.044 0.000 1.035 43 A HN 0.968 nan 8.150 nan 0.000 0.491 44 G N 1.566 110.372 108.800 0.010 0.000 2.272 44 G HA2 0.401 4.361 3.960 -0.000 0.000 0.247 44 G HA3 0.401 4.361 3.960 -0.000 0.000 0.247 44 G C -0.028 174.879 174.900 0.012 0.000 1.272 44 G CA 0.359 45.465 45.100 0.010 0.000 0.921 44 G HN 1.308 nan 8.290 nan 0.000 0.495 45 N N -0.756 117.955 118.700 0.018 0.000 3.308 45 N HA 0.569 5.309 4.740 -0.000 0.000 0.276 45 N C 0.017 175.544 175.510 0.029 0.000 1.533 45 N CA -0.274 52.792 53.050 0.027 0.000 0.878 45 N CB 0.977 39.480 38.487 0.025 0.000 1.566 45 N HN 0.449 nan 8.380 nan 0.000 0.546 46 A N -0.527 122.308 122.820 0.025 0.000 2.508 46 A HA 0.420 4.739 4.320 -0.000 0.000 0.257 46 A C -0.489 177.067 177.584 -0.047 0.000 1.226 46 A CA -0.181 51.874 52.037 0.030 0.000 0.947 46 A CB -0.125 18.940 19.000 0.108 0.000 1.079 46 A HN 0.339 nan 8.150 nan 0.000 0.531 47 V N 2.342 122.195 119.914 -0.101 0.000 2.320 47 V HA 0.077 4.197 4.120 -0.000 0.000 0.265 47 V C 1.292 177.327 176.094 -0.098 0.000 1.048 47 V CA -0.273 61.897 62.300 -0.217 0.000 0.865 47 V CB 0.578 32.230 31.823 -0.285 0.000 1.043 47 V HN 0.491 nan 8.190 nan 0.000 0.474 48 M N 5.118 124.676 119.600 -0.071 0.000 2.149 48 M HA -0.056 4.423 4.480 -0.000 0.000 0.261 48 M C -0.216 176.100 176.300 0.026 0.000 1.064 48 M CA 1.889 57.209 55.300 0.032 0.000 1.102 48 M CB -1.880 30.803 32.600 0.137 0.000 1.369 48 M HN 0.396 nan 8.290 nan 0.000 0.408 49 P HA -0.080 nan 4.420 nan 0.000 0.217 49 P C 1.497 178.818 177.300 0.034 0.000 1.150 49 P CA 1.362 64.422 63.100 -0.067 0.000 0.832 49 P CB -0.253 31.256 31.700 -0.320 0.000 0.787 50 T N -0.563 114.036 114.554 0.075 0.000 2.777 50 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 50 T C 1.762 176.469 174.700 0.011 0.000 1.040 50 T CA 1.039 63.188 62.100 0.082 0.000 1.141 50 T CB -0.846 68.063 68.868 0.068 0.000 0.868 50 T HN 0.056 nan 8.240 nan 0.000 0.444 51 I N 1.222 121.787 120.570 -0.008 0.000 2.226 51 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 51 I C 2.251 178.299 176.117 -0.114 0.000 1.100 51 I CA 1.173 62.442 61.300 -0.052 0.000 1.374 51 I CB -0.285 37.695 38.000 -0.033 0.000 1.057 51 I HN 0.117 nan 8.210 nan 0.000 0.413 52 D N 0.870 121.249 120.400 -0.034 0.000 2.178 52 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 52 D C 2.238 178.368 176.300 -0.283 0.000 0.974 52 D CA 1.352 55.305 54.000 -0.078 0.000 0.841 52 D CB -0.084 40.875 40.800 0.265 0.000 0.953 52 D HN 0.338 nan 8.370 nan 0.000 0.478 53 A N 0.900 123.656 122.820 -0.107 0.000 1.930 53 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 53 A C 2.287 179.761 177.584 -0.184 0.000 1.175 53 A CA 1.893 53.896 52.037 -0.056 0.000 0.627 53 A CB -0.509 18.588 19.000 0.161 0.000 0.815 53 A HN 0.225 nan 8.150 nan 0.000 0.443 54 A N -1.025 121.678 122.820 -0.196 0.000 1.898 54 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 54 A C 2.291 179.657 177.584 -0.363 0.000 1.181 54 A CA 1.603 53.502 52.037 -0.229 0.000 0.620 54 A CB -1.207 17.698 19.000 -0.160 0.000 0.819 54 A HN 0.577 nan 8.150 nan 0.000 0.442 55 C N -0.781 118.180 119.300 -0.564 0.000 2.446 55 C HA -0.042 4.418 4.460 -0.000 0.000 0.277 55 C C 2.707 177.198 174.990 -0.832 0.000 1.275 55 C CA 1.363 59.897 59.018 -0.807 0.000 1.727 55 C CB -0.938 25.957 27.740 -1.409 0.000 2.010 55 C HN 0.744 nan 8.230 nan 0.000 0.486 56 K N 0.785 120.607 120.400 -0.962 0.000 2.025 56 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 56 K C 1.796 178.235 176.600 -0.267 0.000 1.049 56 K CA 1.488 57.446 56.287 -0.549 0.000 0.933 56 K CB -0.243 32.059 32.500 -0.330 0.000 0.714 56 K HN 0.436 nan 8.250 nan 0.000 0.438 57 I N 1.049 121.440 120.570 -0.297 0.000 2.179 57 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 57 I C 2.493 178.492 176.117 -0.196 0.000 1.088 57 I CA 1.269 62.418 61.300 -0.251 0.000 1.357 57 I CB -0.369 37.433 38.000 -0.331 0.000 1.051 57 I HN 0.284 nan 8.210 nan 0.000 0.409 58 A N 0.613 123.302 122.820 -0.217 0.000 1.902 58 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 58 A C 2.465 179.975 177.584 -0.123 0.000 1.181 58 A CA 1.730 53.660 52.037 -0.177 0.000 0.623 58 A CB -0.629 18.251 19.000 -0.200 0.000 0.818 58 A HN 0.360 nan 8.150 nan 0.000 0.443 59 R N -0.392 120.046 120.500 -0.104 0.000 2.062 59 R HA -0.151 4.188 4.340 -0.000 0.000 0.231 59 R C 1.423 177.721 176.300 -0.003 0.000 1.136 59 R CA 1.839 57.933 56.100 -0.009 0.000 0.948 59 R CB -0.421 29.936 30.300 0.095 0.000 0.845 59 R HN 0.419 nan 8.270 nan 0.000 0.430 60 D N 0.405 120.796 120.400 -0.016 0.000 2.144 60 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 60 D C 1.645 177.929 176.300 -0.025 0.000 0.984 60 D CA 1.251 55.246 54.000 -0.008 0.000 0.834 60 D CB -0.064 40.727 40.800 -0.016 0.000 0.955 60 D HN 0.401 nan 8.370 nan 0.000 0.465 61 Q N -0.463 119.306 119.800 -0.051 0.000 2.392 61 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 61 Q C -0.184 175.788 176.000 -0.046 0.000 0.917 61 Q CA -0.048 55.725 55.803 -0.049 0.000 0.939 61 Q CB 0.392 29.091 28.738 -0.066 0.000 1.063 61 Q HN 0.245 nan 8.270 nan 0.000 0.516 62 Q N 0.320 120.092 119.800 -0.048 0.000 2.468 62 Q HA -0.194 4.145 4.340 -0.000 0.000 0.289 62 Q C -0.506 175.454 176.000 -0.068 0.000 1.299 62 Q CA 0.636 56.412 55.803 -0.045 0.000 0.838 62 Q CB -2.086 26.638 28.738 -0.024 0.000 1.195 62 Q HN 0.500 nan 8.270 nan 0.000 0.456 63 I N -4.482 116.027 120.570 -0.102 0.000 2.910 63 I HA 0.783 4.953 4.170 -0.000 0.000 0.310 63 I C -2.385 173.591 176.117 -0.235 0.000 1.043 63 I CA -3.267 57.948 61.300 -0.141 0.000 1.053 63 I CB 1.619 39.544 38.000 -0.125 0.000 1.242 63 I HN -0.294 nan 8.210 nan 0.000 0.452 64 P HA 0.187 nan 4.420 nan 0.000 0.269 64 P C -0.988 175.975 177.300 -0.563 0.000 1.209 64 P CA -0.162 62.540 63.100 -0.663 0.000 0.776 64 P CB 0.647 31.531 31.700 -1.360 0.000 0.876 65 L N 3.790 124.708 121.223 -0.508 0.000 2.305 65 L HA 0.474 4.814 4.340 -0.000 0.000 0.284 65 L C -1.142 175.589 176.870 -0.232 0.000 1.013 65 L CA -0.535 54.127 54.840 -0.297 0.000 0.819 65 L CB 0.767 42.705 42.059 -0.202 0.000 1.227 65 L HN 0.246 nan 8.230 nan 0.000 0.417 66 L N 6.644 127.817 121.223 -0.083 0.000 2.276 66 L HA 0.569 4.909 4.340 -0.000 0.000 0.286 66 L C -0.964 175.965 176.870 0.097 0.000 1.024 66 L CA -0.344 54.571 54.840 0.125 0.000 0.826 66 L CB 0.721 42.939 42.059 0.265 0.000 1.211 66 L HN 0.635 nan 8.230 nan 0.000 0.422 67 I N 4.077 124.710 120.570 0.105 0.000 2.312 67 I HA 0.237 4.407 4.170 -0.000 0.000 0.290 67 I C 0.071 176.247 176.117 0.098 0.000 1.008 67 I CA -0.120 61.224 61.300 0.074 0.000 1.226 67 I CB 1.678 39.706 38.000 0.047 0.000 1.371 67 I HN 0.485 nan 8.210 nan 0.000 0.468 68 S N 5.124 120.876 115.700 0.088 0.000 2.566 68 S HA 0.846 5.316 4.470 -0.000 0.000 0.324 68 S C -0.359 174.269 174.600 0.047 0.000 1.081 68 S CA -0.443 57.811 58.200 0.090 0.000 1.105 68 S CB 0.749 64.011 63.200 0.104 0.000 0.981 68 S HN 0.945 nan 8.310 nan 0.000 0.464 69 G N 2.527 111.356 108.800 0.049 0.000 2.299 69 G HA2 0.473 4.433 3.960 -0.000 0.000 0.312 69 G HA3 0.473 4.433 3.960 -0.000 0.000 0.312 69 G C 0.004 174.926 174.900 0.036 0.000 1.654 69 G CA -0.096 45.015 45.100 0.019 0.000 0.912 69 G HN 0.947 nan 8.290 nan 0.000 0.667 70 G N 0.615 109.427 108.800 0.020 0.000 2.992 70 G HA2 0.553 4.512 3.960 -0.000 0.000 0.201 70 G HA3 0.553 4.512 3.960 -0.000 0.000 0.201 70 G C -0.078 174.833 174.900 0.018 0.000 2.057 70 G CA -0.214 44.907 45.100 0.036 0.000 0.800 70 G HN 0.657 nan 8.290 nan 0.000 0.700 71 I N 1.346 121.914 120.570 -0.005 0.000 2.447 71 I HA 0.653 4.823 4.170 -0.000 0.000 0.287 71 I C 0.408 176.487 176.117 -0.064 0.000 1.023 71 I CA -0.271 61.016 61.300 -0.021 0.000 1.083 71 I CB 0.735 38.739 38.000 0.006 0.000 1.245 71 I HN 0.601 nan 8.210 nan 0.000 0.434 72 G N 4.119 112.873 108.800 -0.077 0.000 2.578 72 G HA2 0.260 4.219 3.960 -0.000 0.000 0.302 72 G HA3 0.260 4.219 3.960 -0.000 0.000 0.302 72 G C 0.326 175.204 174.900 -0.035 0.000 1.243 72 G CA -0.416 44.606 45.100 -0.130 0.000 0.843 72 G HN 0.595 nan 8.290 nan 0.000 0.486 73 H N -0.284 118.794 119.070 0.012 0.000 2.456 73 H HA 0.012 4.568 4.556 -0.000 0.000 0.296 73 H C 2.208 177.628 175.328 0.153 0.000 1.079 73 H CA 1.419 57.507 56.048 0.067 0.000 1.322 73 H CB 0.391 30.186 29.762 0.054 0.000 1.388 73 H HN 0.225 nan 8.280 nan 0.000 0.538 74 S N -0.623 115.204 115.700 0.211 0.000 2.575 74 S HA -0.019 4.451 4.470 -0.000 0.000 0.215 74 S C 1.732 176.414 174.600 0.137 0.000 0.966 74 S CA 0.247 58.577 58.200 0.218 0.000 0.911 74 S CB 0.298 63.556 63.200 0.096 0.000 0.780 74 S HN 0.402 nan 8.310 nan 0.000 0.514 75 T N 2.308 116.854 114.554 -0.013 0.000 2.737 75 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 75 T C 2.454 176.809 174.700 -0.577 0.000 1.038 75 T CA 1.907 63.842 62.100 -0.276 0.000 1.144 75 T CB -0.678 68.004 68.868 -0.310 0.000 0.866 75 T HN 0.706 nan 8.240 nan 0.000 0.434 76 T N 0.371 114.669 114.554 -0.427 0.000 2.951 76 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 76 T C 1.703 176.244 174.700 -0.266 0.000 1.073 76 T CA 0.648 62.470 62.100 -0.463 0.000 1.134 76 T CB -0.783 67.892 68.868 -0.321 0.000 0.884 76 T HN 0.265 nan 8.240 nan 0.000 0.479 77 F N 1.151 121.054 119.950 -0.078 0.000 2.134 77 F HA 0.126 4.653 4.527 -0.000 0.000 0.299 77 F C 2.220 178.030 175.800 0.017 0.000 1.097 77 F CA 0.661 58.664 58.000 0.004 0.000 1.264 77 F CB -0.848 38.173 39.000 0.035 0.000 1.001 77 F HN 0.131 nan 8.300 nan 0.000 0.479 78 L N -0.694 120.626 121.223 0.161 0.000 2.042 78 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 78 L C 2.210 179.212 176.870 0.221 0.000 1.076 78 L CA 1.841 56.763 54.840 0.136 0.000 0.749 78 L CB -1.107 41.005 42.059 0.088 0.000 0.893 78 L HN 0.072 nan 8.230 nan 0.000 0.432 79 Y N -0.283 120.056 120.300 0.065 0.000 2.128 79 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 79 Y C 2.931 178.858 175.900 0.045 0.000 1.154 79 Y CA 1.180 59.305 58.100 0.042 0.000 1.149 79 Y CB -1.494 36.977 38.460 0.019 0.000 0.976 79 Y HN 0.229 nan 8.280 nan 0.000 0.505 80 S N -0.364 115.460 115.700 0.207 0.000 2.419 80 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 80 S C 2.224 176.905 174.600 0.134 0.000 1.016 80 S CA 0.853 59.134 58.200 0.135 0.000 0.974 80 S CB -0.400 62.856 63.200 0.094 0.000 0.786 80 S HN 0.488 nan 8.310 nan 0.000 0.492 81 A N 1.068 123.979 122.820 0.152 0.000 1.970 81 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 81 A C 1.905 179.581 177.584 0.153 0.000 1.170 81 A CA 0.599 52.716 52.037 0.133 0.000 0.645 81 A CB -0.292 18.776 19.000 0.113 0.000 0.816 81 A HN 0.406 nan 8.150 nan 0.000 0.447 82 I N -0.097 120.566 120.570 0.155 0.000 2.286 82 I HA -0.166 4.003 4.170 -0.000 0.000 0.245 82 I C 2.854 179.058 176.117 0.146 0.000 1.104 82 I CA 1.445 62.839 61.300 0.156 0.000 1.397 82 I CB -1.333 36.744 38.000 0.128 0.000 1.072 82 I HN 0.353 nan 8.210 nan 0.000 0.417 83 A N 0.819 123.708 122.820 0.116 0.000 2.015 83 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 83 A C 2.078 179.703 177.584 0.067 0.000 1.163 83 A CA 1.317 53.403 52.037 0.083 0.000 0.646 83 A CB -0.592 18.449 19.000 0.069 0.000 0.806 83 A HN 0.681 nan 8.150 nan 0.000 0.448 84 Q N -1.132 118.712 119.800 0.074 0.000 2.280 84 Q HA 0.055 4.394 4.340 -0.000 0.000 0.201 84 Q C 0.134 176.138 176.000 0.007 0.000 0.890 84 Q CA -0.330 55.492 55.803 0.032 0.000 0.947 84 Q CB -0.169 28.585 28.738 0.027 0.000 1.081 84 Q HN 0.684 nan 8.270 nan 0.000 0.502 85 H N 2.270 121.309 119.070 -0.052 0.000 2.527 85 H HA 0.167 4.723 4.556 -0.000 0.000 0.321 85 H C -1.808 173.396 175.328 -0.206 0.000 1.087 85 H CA -1.841 54.127 56.048 -0.133 0.000 1.337 85 H CB 1.950 31.638 29.762 -0.123 0.000 1.440 85 H HN 0.061 nan 8.280 nan 0.000 0.490 86 P HA -0.092 nan 4.420 nan 0.000 0.226 86 P C 0.624 177.597 177.300 -0.544 0.000 1.153 86 P CA 1.234 64.023 63.100 -0.518 0.000 0.777 86 P CB 0.562 31.846 31.700 -0.694 0.000 0.794 87 H N -2.772 116.276 119.070 -0.037 0.000 2.657 87 H HA 0.154 4.709 4.556 -0.000 0.000 0.262 87 H C 1.168 176.482 175.328 -0.023 0.000 0.965 87 H CA 0.497 56.528 56.048 -0.028 0.000 1.184 87 H CB -0.093 29.550 29.762 -0.198 0.000 1.443 87 H HN 0.118 nan 8.280 nan 0.000 0.462 88 Y N 2.302 122.597 120.300 -0.008 0.000 2.466 88 Y HA -0.010 4.540 4.550 -0.000 0.000 0.272 88 Y C 1.750 177.631 175.900 -0.033 0.000 1.169 88 Y CA -0.018 57.876 58.100 -0.343 0.000 1.285 88 Y CB -0.741 37.349 38.460 -0.617 0.000 1.078 88 Y HN 0.364 nan 8.280 nan 0.000 0.523 89 N N -0.164 118.645 118.700 0.181 0.000 2.430 89 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 89 N C 1.323 176.917 175.510 0.140 0.000 1.032 89 N CA 1.562 54.693 53.050 0.135 0.000 0.893 89 N CB -0.920 37.617 38.487 0.083 0.000 0.957 89 N HN 0.265 nan 8.380 nan 0.000 0.442 90 T N -2.354 112.325 114.554 0.208 0.000 3.118 90 T HA 0.126 4.476 4.350 -0.000 0.000 0.260 90 T C 0.707 175.512 174.700 0.174 0.000 1.139 90 T CA 0.039 62.256 62.100 0.194 0.000 1.085 90 T CB -0.422 68.599 68.868 0.256 0.000 0.934 90 T HN 0.202 nan 8.240 nan 0.000 0.518 91 I N 2.237 122.916 120.570 0.182 0.000 2.371 91 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 91 I C 0.312 176.468 176.117 0.065 0.000 1.028 91 I CA -1.035 60.346 61.300 0.134 0.000 1.345 91 I CB 0.842 38.918 38.000 0.127 0.000 1.407 91 I HN -0.077 nan 8.210 nan 0.000 0.501 92 R N 3.500 124.021 120.500 0.035 0.000 2.570 92 R HA 0.097 4.437 4.340 -0.000 0.000 0.277 92 R C 1.112 177.369 176.300 -0.071 0.000 1.039 92 R CA 0.387 56.475 56.100 -0.019 0.000 1.065 92 R CB 0.477 30.766 30.300 -0.019 0.000 0.964 92 R HN 0.807 nan 8.270 nan 0.000 0.428 93 T N -2.626 111.820 114.554 -0.181 0.000 3.311 93 T HA 0.082 4.432 4.350 -0.000 0.000 0.239 93 T C 0.555 174.786 174.700 -0.781 0.000 0.976 93 T CA -0.230 61.629 62.100 -0.401 0.000 1.283 93 T CB -0.205 68.439 68.868 -0.374 0.000 1.113 93 T HN 0.403 nan 8.240 nan 0.000 0.392 94 T N 1.994 116.097 114.554 -0.752 0.000 2.905 94 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 94 T C 1.491 175.997 174.700 -0.324 0.000 1.024 94 T CA 1.186 62.869 62.100 -0.696 0.000 1.151 94 T CB 0.034 68.728 68.868 -0.290 0.000 0.987 94 T HN 1.120 nan 8.240 nan 0.000 0.535 95 G N 3.338 112.058 108.800 -0.134 0.000 2.225 95 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 95 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 95 G C 0.229 175.157 174.900 0.047 0.000 0.988 95 G CA -0.051 45.055 45.100 0.010 0.000 0.625 95 G HN 0.723 nan 8.290 nan 0.000 0.527 96 R N 0.579 121.100 120.500 0.035 0.000 2.536 96 R HA 0.725 5.065 4.340 -0.000 0.000 0.279 96 R C 0.651 177.063 176.300 0.187 0.000 1.001 96 R CA -0.091 56.058 56.100 0.080 0.000 1.027 96 R CB 1.175 31.494 30.300 0.031 0.000 1.096 96 R HN 0.465 nan 8.270 nan 0.000 0.502 97 A N 1.327 124.224 122.820 0.129 0.000 2.386 97 A HA 0.074 4.394 4.320 -0.000 0.000 0.248 97 A C 0.807 178.472 177.584 0.135 0.000 1.082 97 A CA -0.290 51.821 52.037 0.123 0.000 0.789 97 A CB 0.278 19.328 19.000 0.083 0.000 1.025 97 A HN 0.937 nan 8.150 nan 0.000 0.490 98 E N 1.102 121.367 120.200 0.108 0.000 2.070 98 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 98 E C 2.144 178.789 176.600 0.074 0.000 1.004 98 E CA 1.751 58.204 56.400 0.089 0.000 0.805 98 E CB -0.233 29.494 29.700 0.045 0.000 0.744 98 E HN 0.797 nan 8.360 nan 0.000 0.451 99 A N 0.581 123.441 122.820 0.066 0.000 1.969 99 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 99 A C 2.303 179.923 177.584 0.060 0.000 1.169 99 A CA 1.658 53.731 52.037 0.060 0.000 0.635 99 A CB -0.615 18.427 19.000 0.070 0.000 0.810 99 A HN 0.193 nan 8.150 nan 0.000 0.445 100 T N 0.244 114.836 114.554 0.065 0.000 2.777 100 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 100 T C 1.778 176.512 174.700 0.057 0.000 1.040 100 T CA 1.454 63.588 62.100 0.057 0.000 1.141 100 T CB -0.340 68.559 68.868 0.053 0.000 0.868 100 T HN 0.426 nan 8.240 nan 0.000 0.444 101 I N 0.707 121.316 120.570 0.064 0.000 2.202 101 I HA -0.084 4.085 4.170 -0.000 0.000 0.242 101 I C 2.211 178.338 176.117 0.016 0.000 1.091 101 I CA 1.140 62.473 61.300 0.055 0.000 1.368 101 I CB -0.320 37.736 38.000 0.093 0.000 1.058 101 I HN 0.170 nan 8.210 nan 0.000 0.410 102 L N 0.347 121.577 121.223 0.011 0.000 2.141 102 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 102 L C 2.730 179.590 176.870 -0.016 0.000 1.094 102 L CA 1.044 55.865 54.840 -0.031 0.000 0.763 102 L CB -0.683 41.366 42.059 -0.017 0.000 0.908 102 L HN 0.244 nan 8.230 nan 0.000 0.437 103 A N -0.378 122.459 122.820 0.029 0.000 2.014 103 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 103 A C 1.858 179.506 177.584 0.107 0.000 1.163 103 A CA 1.473 53.549 52.037 0.064 0.000 0.652 103 A CB -0.310 18.736 19.000 0.076 0.000 0.808 103 A HN 0.297 nan 8.150 nan 0.000 0.449 104 D N 0.255 120.710 120.400 0.092 0.000 2.117 104 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 104 D C 1.827 178.213 176.300 0.144 0.000 0.987 104 D CA 1.077 55.158 54.000 0.135 0.000 0.829 104 D CB -0.313 40.558 40.800 0.118 0.000 0.961 104 D HN 0.515 nan 8.370 nan 0.000 0.460 105 I N 1.141 121.703 120.570 -0.013 0.000 2.163 105 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 105 I C 2.467 178.661 176.117 0.128 0.000 1.085 105 I CA 1.197 62.417 61.300 -0.134 0.000 1.347 105 I CB -0.229 37.465 38.000 -0.510 0.000 1.044 105 I HN -0.067 nan 8.210 nan 0.000 0.408 106 A N -0.151 122.716 122.820 0.079 0.000 1.902 106 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 106 A C 2.184 179.859 177.584 0.152 0.000 1.181 106 A CA 2.261 54.358 52.037 0.100 0.000 0.623 106 A CB -0.845 18.163 19.000 0.014 0.000 0.818 106 A HN 0.541 nan 8.150 nan 0.000 0.443 107 H N -0.896 118.202 119.070 0.046 0.000 2.306 107 H HA 0.076 4.632 4.556 -0.000 0.000 0.307 107 H C 2.179 177.465 175.328 -0.069 0.000 1.061 107 H CA 1.862 57.901 56.048 -0.014 0.000 1.359 107 H CB -0.198 29.555 29.762 -0.014 0.000 1.407 107 H HN 0.493 nan 8.280 nan 0.000 0.517 108 Q N -1.122 118.620 119.800 -0.096 0.000 2.119 108 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 108 Q C 1.363 176.966 176.000 -0.662 0.000 0.972 108 Q CA 1.615 57.211 55.803 -0.345 0.000 0.847 108 Q CB 0.161 28.753 28.738 -0.245 0.000 0.903 108 Q HN 0.450 nan 8.270 nan 0.000 0.433 109 F N -3.408 116.336 119.950 -0.343 0.000 2.602 109 F HA 0.082 4.609 4.527 -0.000 0.000 0.284 109 F C 1.008 176.378 175.800 -0.716 0.000 1.111 109 F CA -0.080 57.656 58.000 -0.440 0.000 1.405 109 F CB 0.261 39.198 39.000 -0.105 0.000 1.121 109 F HN 0.031 nan 8.300 nan 0.000 0.603 110 W N -0.978 120.151 121.300 -0.284 0.000 3.177 110 W HA 0.211 4.871 4.660 -0.000 0.000 0.309 110 W C 0.231 176.622 176.519 -0.213 0.000 1.224 110 W CA 0.199 57.419 57.345 -0.209 0.000 1.718 110 W CB -0.775 28.639 29.460 -0.077 0.000 1.078 110 W HN 0.134 nan 8.180 nan 0.000 0.618 111 H N -1.311 117.772 119.070 0.022 0.000 2.862 111 H HA -0.190 4.366 4.556 -0.000 0.000 0.290 111 H C 0.087 175.384 175.328 -0.052 0.000 1.211 111 H CA 0.456 56.426 56.048 -0.131 0.000 1.140 111 H CB -2.160 27.534 29.762 -0.115 0.000 1.341 111 H HN 0.060 nan 8.280 nan 0.000 0.392 112 I N 2.077 122.697 120.570 0.084 0.000 2.471 112 I HA 0.115 4.285 4.170 -0.000 0.000 0.286 112 I C -1.732 174.465 176.117 0.133 0.000 1.079 112 I CA -1.701 59.651 61.300 0.086 0.000 1.398 112 I CB 0.636 38.669 38.000 0.054 0.000 1.403 112 I HN -0.087 nan 8.210 nan 0.000 0.530 113 P HA 0.019 nan 4.420 nan 0.000 0.269 113 P C 0.216 177.559 177.300 0.072 0.000 1.209 113 P CA 0.157 63.311 63.100 0.090 0.000 0.776 113 P CB 0.363 32.098 31.700 0.058 0.000 0.876 114 H N 1.281 120.384 119.070 0.055 0.000 2.357 114 H HA -0.243 4.313 4.556 -0.000 0.000 0.296 114 H C 1.691 177.036 175.328 0.029 0.000 1.108 114 H CA 1.802 57.821 56.048 -0.049 0.000 1.273 114 H CB -0.004 29.678 29.762 -0.133 0.000 1.367 114 H HN 0.613 nan 8.280 nan 0.000 0.498 115 E N 1.250 121.547 120.200 0.162 0.000 2.478 115 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 115 E C 1.002 177.679 176.600 0.128 0.000 1.046 115 E CA 0.877 57.367 56.400 0.150 0.000 0.870 115 E CB 0.160 29.932 29.700 0.120 0.000 0.818 115 E HN 0.319 nan 8.360 nan 0.000 0.527 116 K N 0.402 120.826 120.400 0.040 0.000 2.387 116 K HA 0.366 4.685 4.320 -0.000 0.000 0.203 116 K C -0.360 176.103 176.600 -0.228 0.000 1.030 116 K CA 0.013 56.232 56.287 -0.112 0.000 1.099 116 K CB 0.877 33.322 32.500 -0.093 0.000 0.863 116 K HN 0.127 nan 8.250 nan 0.000 0.529 117 I N 1.224 121.756 120.570 -0.062 0.000 2.378 117 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 117 I C -0.937 175.269 176.117 0.149 0.000 0.992 117 I CA -0.851 60.429 61.300 -0.033 0.000 1.154 117 I CB 1.141 39.180 38.000 0.065 0.000 1.315 117 I HN -0.049 nan 8.210 nan 0.000 0.448 118 W N 7.413 128.733 121.300 0.034 0.000 2.361 118 W HA 0.517 5.176 4.660 -0.000 0.000 0.314 118 W C -0.446 176.093 176.519 0.034 0.000 1.041 118 W CA -1.140 56.223 57.345 0.030 0.000 1.241 118 W CB 0.838 30.318 29.460 0.032 0.000 1.279 118 W HN 0.209 nan 8.180 nan 0.000 0.436 119 I N 3.341 124.050 120.570 0.230 0.000 2.315 119 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 119 I C 0.528 176.720 176.117 0.124 0.000 1.006 119 I CA -0.391 60.996 61.300 0.144 0.000 1.265 119 I CB 1.314 39.371 38.000 0.097 0.000 1.387 119 I HN 0.206 nan 8.210 nan 0.000 0.475 120 E N 7.419 127.698 120.200 0.131 0.000 2.183 120 E HA 0.114 4.464 4.350 -0.000 0.000 0.250 120 E C -0.848 175.828 176.600 0.127 0.000 0.901 120 E CA -0.326 56.155 56.400 0.134 0.000 0.741 120 E CB 0.882 30.687 29.700 0.174 0.000 1.182 120 E HN 0.610 nan 8.360 nan 0.000 0.425 121 D N 2.987 123.451 120.400 0.106 0.000 2.559 121 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 121 D C 0.388 176.749 176.300 0.102 0.000 1.226 121 D CA -0.093 53.962 54.000 0.092 0.000 0.830 121 D CB 0.597 41.438 40.800 0.069 0.000 1.028 121 D HN 0.189 nan 8.370 nan 0.000 0.492 122 Q N -0.139 119.760 119.800 0.166 0.000 2.245 122 Q HA 0.112 4.451 4.340 -0.000 0.000 0.250 122 Q C 0.470 176.614 176.000 0.241 0.000 0.830 122 Q CA 0.166 56.090 55.803 0.203 0.000 0.950 122 Q CB 0.889 29.752 28.738 0.209 0.000 1.124 122 Q HN 0.327 nan 8.270 nan 0.000 0.502 123 S N 1.138 116.938 115.700 0.166 0.000 2.568 123 S HA 0.142 4.612 4.470 -0.000 0.000 0.282 123 S C 1.077 175.573 174.600 -0.174 0.000 1.338 123 S CA 0.566 58.630 58.200 -0.228 0.000 1.045 123 S CB 0.938 63.903 63.200 -0.392 0.000 0.873 123 S HN 0.314 nan 8.310 nan 0.000 0.516 124 T N -2.505 111.897 114.554 -0.253 0.000 3.004 124 T HA 0.287 4.637 4.350 -0.000 0.000 0.266 124 T C -0.063 174.491 174.700 -0.244 0.000 0.986 124 T CA 0.021 62.003 62.100 -0.196 0.000 0.902 124 T CB -0.683 68.093 68.868 -0.154 0.000 1.118 124 T HN 0.909 nan 8.240 nan 0.000 0.522 125 N N -1.590 116.942 118.700 -0.280 0.000 3.116 125 N HA 0.330 5.070 4.740 -0.000 0.000 0.244 125 N C 0.389 175.735 175.510 -0.272 0.000 1.485 125 N CA -0.464 52.432 53.050 -0.257 0.000 0.884 125 N CB 0.584 38.910 38.487 -0.268 0.000 1.415 125 N HN -0.086 nan 8.380 nan 0.000 0.524 126 C N -0.491 118.681 119.300 -0.212 0.000 2.398 126 C HA 0.007 4.467 4.460 -0.000 0.000 0.276 126 C C 2.679 177.470 174.990 -0.333 0.000 1.222 126 C CA 1.786 60.674 59.018 -0.218 0.000 1.746 126 C CB -1.747 25.911 27.740 -0.136 0.000 2.039 126 C HN 0.902 nan 8.230 nan 0.000 0.470 127 G N -0.298 108.276 108.800 -0.377 0.000 2.442 127 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 127 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 127 G C 1.550 176.161 174.900 -0.483 0.000 1.141 127 G CA 0.797 45.629 45.100 -0.447 0.000 0.763 127 G HN 0.713 nan 8.290 nan 0.000 0.554 128 E N 0.420 120.289 120.200 -0.552 0.000 2.112 128 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 128 E C 2.357 178.475 176.600 -0.805 0.000 0.979 128 E CA 0.531 56.413 56.400 -0.863 0.000 0.814 128 E CB -0.191 28.863 29.700 -1.077 0.000 0.762 128 E HN 0.543 nan 8.360 nan 0.000 0.460 129 N N 1.087 119.483 118.700 -0.506 0.000 2.061 129 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 129 N C 1.938 177.260 175.510 -0.313 0.000 1.030 129 N CA 1.313 54.185 53.050 -0.296 0.000 0.856 129 N CB -0.144 38.226 38.487 -0.194 0.000 1.023 129 N HN 0.089 nan 8.380 nan 0.000 0.424 130 A N 1.133 123.608 122.820 -0.575 0.000 1.873 130 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 130 A C 2.155 179.423 177.584 -0.526 0.000 1.186 130 A CA 1.274 52.679 52.037 -1.054 0.000 0.616 130 A CB -0.468 17.646 19.000 -1.476 0.000 0.823 130 A HN 0.116 nan 8.150 nan 0.000 0.442 131 R N -0.498 119.803 120.500 -0.332 0.000 2.081 131 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 131 R C 1.733 178.138 176.300 0.175 0.000 1.131 131 R CA 1.840 57.901 56.100 -0.066 0.000 0.960 131 R CB -0.830 29.464 30.300 -0.010 0.000 0.856 131 R HN 0.603 nan 8.270 nan 0.000 0.436 132 F N -0.637 119.259 119.950 -0.091 0.000 2.234 132 F HA -0.067 4.459 4.527 -0.000 0.000 0.296 132 F C 2.309 178.121 175.800 0.020 0.000 1.089 132 F CA 0.474 58.454 58.000 -0.034 0.000 1.343 132 F CB -0.015 38.963 39.000 -0.037 0.000 1.040 132 F HN 0.063 nan 8.300 nan 0.000 0.498 133 S N 1.042 116.884 115.700 0.237 0.000 2.356 133 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 133 S C 1.907 176.681 174.600 0.289 0.000 1.032 133 S CA 1.127 59.485 58.200 0.264 0.000 1.005 133 S CB -0.457 62.939 63.200 0.328 0.000 0.867 133 S HN 0.251 nan 8.310 nan 0.000 0.449 134 I N 1.687 122.423 120.570 0.278 0.000 2.264 134 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 134 I C 2.629 178.862 176.117 0.193 0.000 1.111 134 I CA 1.139 62.627 61.300 0.312 0.000 1.382 134 I CB -0.423 37.742 38.000 0.275 0.000 1.060 134 I HN 0.275 nan 8.210 nan 0.000 0.418 135 A N 0.667 123.568 122.820 0.134 0.000 1.930 135 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 135 A C 2.273 179.872 177.584 0.025 0.000 1.175 135 A CA 1.274 53.347 52.037 0.060 0.000 0.627 135 A CB -0.698 18.309 19.000 0.012 0.000 0.815 135 A HN 0.379 nan 8.150 nan 0.000 0.443 136 L N -0.738 120.510 121.223 0.041 0.000 2.093 136 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 136 L C 2.491 179.330 176.870 -0.053 0.000 1.085 136 L CA 0.802 55.626 54.840 -0.028 0.000 0.755 136 L CB -0.497 41.568 42.059 0.010 0.000 0.904 136 L HN 0.350 nan 8.230 nan 0.000 0.435 137 L N -0.185 121.084 121.223 0.075 0.000 2.083 137 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 137 L C 2.196 179.076 176.870 0.017 0.000 1.083 137 L CA 1.124 56.016 54.840 0.087 0.000 0.752 137 L CB -0.532 41.656 42.059 0.215 0.000 0.899 137 L HN 0.337 nan 8.230 nan 0.000 0.433 138 N N -0.106 118.613 118.700 0.032 0.000 2.453 138 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 138 N C 1.721 177.209 175.510 -0.037 0.000 1.041 138 N CA 0.928 53.984 53.050 0.010 0.000 0.900 138 N CB 0.100 38.607 38.487 0.034 0.000 0.961 138 N HN 0.349 nan 8.380 nan 0.000 0.443 139 Q N -0.622 119.131 119.800 -0.079 0.000 2.451 139 Q HA 0.235 4.575 4.340 -0.000 0.000 0.206 139 Q C -0.056 175.857 176.000 -0.146 0.000 0.947 139 Q CA -0.035 55.699 55.803 -0.114 0.000 0.937 139 Q CB 0.273 28.923 28.738 -0.147 0.000 1.025 139 Q HN 0.320 nan 8.270 nan 0.000 0.511 140 A N 0.561 123.286 122.820 -0.158 0.000 2.477 140 A HA 0.160 4.480 4.320 -0.000 0.000 0.246 140 A C 1.393 178.923 177.584 -0.090 0.000 1.078 140 A CA -0.164 51.775 52.037 -0.163 0.000 0.770 140 A CB 0.347 19.276 19.000 -0.120 0.000 1.011 140 A HN 0.189 nan 8.150 nan 0.000 0.494 141 V N 1.356 121.226 119.914 -0.074 0.000 2.229 141 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 141 V C 1.040 177.119 176.094 -0.024 0.000 1.042 141 V CA 1.681 63.958 62.300 -0.039 0.000 1.000 141 V CB -1.649 30.158 31.823 -0.027 0.000 0.637 141 V HN 0.903 nan 8.190 nan 0.000 0.446 142 E N 2.136 122.333 120.200 -0.005 0.000 1.833 142 E HA 0.131 4.481 4.350 -0.000 0.000 0.258 142 E C 0.039 176.624 176.600 -0.025 0.000 1.257 142 E CA -0.372 56.033 56.400 0.007 0.000 1.003 142 E CB -0.220 29.513 29.700 0.055 0.000 1.068 142 E HN 0.374 nan 8.360 nan 0.000 0.422 143 R N 2.031 122.479 120.500 -0.086 0.000 2.697 143 R HA 0.054 4.393 4.340 -0.000 0.000 0.265 143 R C -0.329 175.791 176.300 -0.299 0.000 1.009 143 R CA -0.113 55.879 56.100 -0.180 0.000 1.099 143 R CB 0.635 30.798 30.300 -0.228 0.000 0.965 143 R HN 0.390 nan 8.270 nan 0.000 0.428 144 V N 3.894 123.658 119.914 -0.250 0.000 2.370 144 V HA 0.129 4.249 4.120 -0.000 0.000 0.283 144 V C 0.771 176.672 176.094 -0.322 0.000 1.023 144 V CA -0.366 61.791 62.300 -0.238 0.000 0.857 144 V CB 1.236 33.035 31.823 -0.040 0.000 0.985 144 V HN 0.791 nan 8.190 nan 0.000 0.443 145 H N 1.644 120.664 119.070 -0.083 0.000 2.486 145 H HA 0.201 4.757 4.556 -0.000 0.000 0.287 145 H C 0.307 175.517 175.328 -0.198 0.000 1.010 145 H CA 0.512 56.485 56.048 -0.126 0.000 1.324 145 H CB 0.696 30.410 29.762 -0.081 0.000 1.446 145 H HN 0.583 nan 8.280 nan 0.000 0.537 146 T N 0.602 115.115 114.554 -0.068 0.000 2.928 146 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 146 T C -1.032 173.600 174.700 -0.113 0.000 1.000 146 T CA -0.751 61.278 62.100 -0.119 0.000 0.989 146 T CB 1.931 70.775 68.868 -0.039 0.000 1.005 146 T HN 0.298 nan 8.240 nan 0.000 0.442 147 A N 3.230 125.969 122.820 -0.136 0.000 2.371 147 A HA 0.845 5.165 4.320 -0.000 0.000 0.311 147 A C -0.604 177.028 177.584 0.079 0.000 1.068 147 A CA -0.756 51.281 52.037 -0.000 0.000 0.744 147 A CB 0.690 19.743 19.000 0.088 0.000 1.239 147 A HN 0.864 nan 8.150 nan 0.000 0.435 148 I N 2.197 122.802 120.570 0.059 0.000 2.371 148 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 148 I C -0.438 175.697 176.117 0.030 0.000 1.028 148 I CA -0.344 61.001 61.300 0.075 0.000 1.345 148 I CB 1.488 39.508 38.000 0.033 0.000 1.407 148 I HN 0.304 nan 8.210 nan 0.000 0.501 149 V N 7.648 127.572 119.914 0.015 0.000 2.370 149 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 149 V C -0.008 176.083 176.094 -0.006 0.000 1.029 149 V CA -0.618 61.642 62.300 -0.067 0.000 0.870 149 V CB 1.548 33.230 31.823 -0.234 0.000 0.984 149 V HN 0.387 nan 8.190 nan 0.000 0.451 150 V N 5.142 125.055 119.914 -0.002 0.000 2.378 150 V HA 0.607 4.726 4.120 -0.000 0.000 0.288 150 V C -0.305 175.789 176.094 0.001 0.000 1.016 150 V CA -0.399 61.909 62.300 0.013 0.000 0.840 150 V CB 1.477 33.307 31.823 0.011 0.000 0.994 150 V HN 0.963 nan 8.190 nan 0.000 0.431 151 Q N 3.046 122.839 119.800 -0.011 0.000 2.421 151 Q HA 0.356 4.696 4.340 -0.000 0.000 0.280 151 Q C -0.573 175.417 176.000 -0.017 0.000 1.085 151 Q CA -0.606 55.192 55.803 -0.010 0.000 0.807 151 Q CB 1.824 30.554 28.738 -0.013 0.000 1.405 151 Q HN 0.741 nan 8.270 nan 0.000 0.419 152 D N 3.665 124.076 120.400 0.019 0.000 2.923 152 D HA -0.094 4.546 4.640 -0.000 0.000 0.220 152 D C -1.482 174.841 176.300 0.039 0.000 1.099 152 D CA -0.383 53.668 54.000 0.085 0.000 0.807 152 D CB 1.036 41.930 40.800 0.156 0.000 1.155 152 D HN 0.414 nan 8.370 nan 0.000 0.524 153 P HA -0.162 nan 4.420 nan 0.000 0.218 153 P C 1.326 178.584 177.300 -0.070 0.000 1.146 153 P CA 1.799 64.821 63.100 -0.130 0.000 0.813 153 P CB -0.142 31.358 31.700 -0.333 0.000 0.778 154 T N -4.503 110.053 114.554 0.003 0.000 2.915 154 T HA -0.036 4.313 4.350 -0.000 0.000 0.269 154 T C 1.547 176.150 174.700 -0.161 0.000 1.071 154 T CA 1.056 63.071 62.100 -0.141 0.000 1.132 154 T CB -0.810 67.895 68.868 -0.273 0.000 0.878 154 T HN 0.081 nan 8.240 nan 0.000 0.479 155 M N 0.019 119.555 119.600 -0.107 0.000 2.333 155 M HA 0.325 4.805 4.480 -0.000 0.000 0.257 155 M C 2.031 178.258 176.300 -0.121 0.000 1.078 155 M CA -0.155 55.074 55.300 -0.119 0.000 1.005 155 M CB 0.376 32.931 32.600 -0.075 0.000 1.444 155 M HN 0.137 nan 8.290 nan 0.000 0.496 156 Q N 1.662 121.383 119.800 -0.130 0.000 2.030 156 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 156 Q C 1.942 177.840 176.000 -0.171 0.000 0.986 156 Q CA 2.103 57.828 55.803 -0.131 0.000 0.843 156 Q CB -0.061 28.590 28.738 -0.144 0.000 0.904 156 Q HN 0.407 nan 8.270 nan 0.000 0.420 157 R N -0.422 119.921 120.500 -0.262 0.000 2.083 157 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 157 R C 2.402 178.544 176.300 -0.263 0.000 1.137 157 R CA 1.901 57.790 56.100 -0.351 0.000 0.951 157 R CB -0.266 29.660 30.300 -0.623 0.000 0.851 157 R HN 0.249 nan 8.270 nan 0.000 0.434 158 R N -0.648 119.719 120.500 -0.222 0.000 2.081 158 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 158 R C 1.822 178.066 176.300 -0.094 0.000 1.131 158 R CA 2.110 58.124 56.100 -0.143 0.000 0.960 158 R CB -0.331 29.891 30.300 -0.129 0.000 0.856 158 R HN 0.226 nan 8.270 nan 0.000 0.436 159 T N 1.083 115.587 114.554 -0.083 0.000 2.746 159 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 159 T C 1.742 176.465 174.700 0.039 0.000 1.039 159 T CA 1.453 63.537 62.100 -0.026 0.000 1.142 159 T CB -0.054 68.818 68.868 0.006 0.000 0.866 159 T HN 0.154 nan 8.240 nan 0.000 0.444 160 M N 1.222 120.805 119.600 -0.029 0.000 2.117 160 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 160 M C 2.759 179.007 176.300 -0.086 0.000 1.065 160 M CA 1.257 56.521 55.300 -0.060 0.000 1.114 160 M CB -1.548 30.992 32.600 -0.100 0.000 1.361 160 M HN 0.301 nan 8.290 nan 0.000 0.408 161 A N -0.355 122.406 122.820 -0.097 0.000 2.015 161 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 161 A C 2.318 179.868 177.584 -0.058 0.000 1.163 161 A CA 1.905 53.893 52.037 -0.081 0.000 0.646 161 A CB -0.929 18.029 19.000 -0.070 0.000 0.806 161 A HN 0.487 nan 8.150 nan 0.000 0.448 162 T N -0.685 113.822 114.554 -0.078 0.000 2.701 162 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 162 T C 1.559 176.121 174.700 -0.231 0.000 1.040 162 T CA 1.486 63.502 62.100 -0.140 0.000 1.147 162 T CB -0.458 68.279 68.868 -0.217 0.000 0.865 162 T HN 0.415 nan 8.240 nan 0.000 0.426 163 F N 1.507 121.251 119.950 -0.344 0.000 2.091 163 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 163 F C 2.677 178.247 175.800 -0.383 0.000 1.103 163 F CA 1.309 58.964 58.000 -0.576 0.000 1.228 163 F CB -0.187 38.148 39.000 -1.109 0.000 0.984 163 F HN -0.031 nan 8.300 nan 0.000 0.477 164 R N -0.600 119.854 120.500 -0.077 0.000 2.189 164 R HA -0.104 4.236 4.340 -0.000 0.000 0.218 164 R C 2.099 178.417 176.300 0.030 0.000 1.074 164 R CA 0.659 56.762 56.100 0.004 0.000 0.991 164 R CB -0.231 30.001 30.300 -0.113 0.000 0.883 164 R HN 0.075 nan 8.270 nan 0.000 0.457 165 R N 0.865 121.365 120.500 0.001 0.000 2.115 165 R HA 0.005 4.345 4.340 -0.000 0.000 0.230 165 R C 1.760 178.082 176.300 0.038 0.000 1.111 165 R CA 1.534 57.649 56.100 0.025 0.000 0.976 165 R CB -0.120 30.193 30.300 0.023 0.000 0.870 165 R HN 0.133 nan 8.270 nan 0.000 0.445 166 M N -1.114 118.500 119.600 0.024 0.000 2.287 166 M HA -0.001 4.478 4.480 -0.000 0.000 0.266 166 M C 1.361 177.733 176.300 0.120 0.000 1.079 166 M CA 1.912 57.239 55.300 0.045 0.000 1.146 166 M CB 0.386 32.978 32.600 -0.012 0.000 1.374 166 M HN 0.371 nan 8.290 nan 0.000 0.435 167 T N -3.805 110.866 114.554 0.195 0.000 2.975 167 T HA 0.458 4.808 4.350 -0.000 0.000 0.261 167 T C 0.934 175.756 174.700 0.203 0.000 0.984 167 T CA 0.232 62.481 62.100 0.248 0.000 0.911 167 T CB 0.165 69.301 68.868 0.447 0.000 1.127 167 T HN 0.487 nan 8.240 nan 0.000 0.514 168 G N 0.832 109.737 108.800 0.175 0.000 2.915 168 G HA2 0.102 4.062 3.960 -0.000 0.000 0.337 168 G HA3 0.102 4.062 3.960 -0.000 0.000 0.337 168 G C -1.127 173.879 174.900 0.175 0.000 1.477 168 G CA -0.002 45.185 45.100 0.145 0.000 0.916 168 G HN 0.690 nan 8.290 nan 0.000 0.550 169 D N -1.145 119.349 120.400 0.157 0.000 2.639 169 D HA 0.442 5.082 4.640 -0.000 0.000 0.271 169 D C -0.768 175.742 176.300 0.349 0.000 1.254 169 D CA -0.476 53.647 54.000 0.205 0.000 0.810 169 D CB 1.463 42.300 40.800 0.062 0.000 1.351 169 D HN 0.588 nan 8.370 nan 0.000 0.427 170 N N 1.108 120.020 118.700 0.354 0.000 2.476 170 N HA 0.336 5.076 4.740 -0.000 0.000 0.257 170 N C -1.963 173.661 175.510 0.191 0.000 0.970 170 N CA -1.904 51.291 53.050 0.241 0.000 0.938 170 N CB 2.029 40.582 38.487 0.110 0.000 1.144 170 N HN -0.040 nan 8.380 nan 0.000 0.500 171 P HA -0.109 nan 4.420 nan 0.000 0.219 171 P C 0.026 177.177 177.300 -0.250 0.000 1.146 171 P CA 1.122 63.903 63.100 -0.531 0.000 0.808 171 P CB 0.283 31.698 31.700 -0.475 0.000 0.779 172 D N -1.378 118.959 120.400 -0.105 0.000 2.349 172 D HA 0.186 4.826 4.640 -0.000 0.000 0.215 172 D C 0.675 176.951 176.300 -0.040 0.000 1.016 172 D CA 0.492 54.450 54.000 -0.070 0.000 0.870 172 D CB 0.270 41.043 40.800 -0.046 0.000 0.917 172 D HN 0.088 nan 8.370 nan 0.000 0.524 173 A N 1.557 124.372 122.820 -0.009 0.000 3.399 173 A HA 0.295 4.615 4.320 -0.000 0.000 0.262 173 A C -2.747 174.866 177.584 0.048 0.000 1.145 173 A CA -0.904 51.134 52.037 0.001 0.000 0.916 173 A CB 0.610 19.603 19.000 -0.012 0.000 1.360 173 A HN -0.193 nan 8.150 nan 0.000 0.628 174 P HA 0.080 nan 4.420 nan 0.000 0.271 174 P C 0.852 178.174 177.300 0.036 0.000 1.226 174 P CA -0.149 63.063 63.100 0.187 0.000 0.765 174 P CB 0.823 32.694 31.700 0.285 0.000 0.835 175 R N 2.367 122.823 120.500 -0.073 0.000 2.153 175 R HA -0.008 4.332 4.340 -0.000 0.000 0.218 175 R C -0.370 175.670 176.300 -0.433 0.000 1.072 175 R CA 0.592 56.497 56.100 -0.326 0.000 0.990 175 R CB -0.174 29.797 30.300 -0.549 0.000 0.889 175 R HN 0.378 nan 8.270 nan 0.000 0.452 176 W N 1.933 123.228 121.300 -0.008 0.000 2.361 176 W HA 0.518 5.177 4.660 -0.000 0.000 0.314 176 W C -0.596 175.910 176.519 -0.023 0.000 1.041 176 W CA -0.973 56.321 57.345 -0.086 0.000 1.241 176 W CB 1.186 30.540 29.460 -0.177 0.000 1.279 176 W HN -0.155 nan 8.180 nan 0.000 0.436 177 L N 2.465 123.818 121.223 0.216 0.000 2.332 177 L HA 0.693 5.033 4.340 -0.000 0.000 0.269 177 L C 0.251 177.263 176.870 0.235 0.000 1.016 177 L CA -1.016 53.956 54.840 0.221 0.000 0.809 177 L CB 1.853 44.047 42.059 0.224 0.000 1.280 177 L HN 0.280 nan 8.230 nan 0.000 0.447 178 S N 0.438 116.321 115.700 0.304 0.000 2.561 178 S HA 0.546 5.016 4.470 -0.000 0.000 0.303 178 S C -1.471 173.275 174.600 0.244 0.000 1.110 178 S CA -0.291 58.026 58.200 0.196 0.000 1.034 178 S CB 0.657 63.920 63.200 0.105 0.000 1.010 178 S HN 0.472 nan 8.310 nan 0.000 0.482 179 Y N 7.025 127.291 120.300 -0.056 0.000 2.489 179 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 179 Y C -2.300 173.511 175.900 -0.148 0.000 1.135 179 Y CA -1.462 56.520 58.100 -0.196 0.000 1.321 179 Y CB 1.629 39.845 38.460 -0.407 0.000 1.098 179 Y HN 0.507 nan 8.280 nan 0.000 0.590 180 P HA 0.116 nan 4.420 nan 0.000 0.225 180 P C 1.076 178.237 177.300 -0.232 0.000 1.156 180 P CA 2.123 65.091 63.100 -0.220 0.000 0.787 180 P CB 0.677 32.206 31.700 -0.284 0.000 0.802 181 G N -0.569 107.952 108.800 -0.465 0.000 2.278 181 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.210 181 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.210 181 G C 0.043 174.943 174.900 0.000 0.000 1.000 181 G CA 0.004 44.969 45.100 -0.224 0.000 0.635 181 G HN 0.519 nan 8.290 nan 0.000 0.495 182 F N -1.786 118.020 119.950 -0.241 0.000 2.807 182 F HA 0.679 5.205 4.527 -0.000 0.000 0.316 182 F C -1.153 174.597 175.800 -0.083 0.000 1.162 182 F CA -1.562 56.352 58.000 -0.144 0.000 0.910 182 F CB 1.208 40.146 39.000 -0.103 0.000 1.314 182 F HN 0.263 nan 8.300 nan 0.000 0.454 183 V N 2.431 122.346 119.914 0.001 0.000 2.313 183 V HA 0.441 4.561 4.120 -0.000 0.000 0.278 183 V C -2.327 173.846 176.094 0.132 0.000 1.017 183 V CA -1.782 60.495 62.300 -0.038 0.000 0.823 183 V CB 0.970 32.801 31.823 0.013 0.000 1.010 183 V HN 0.560 nan 8.190 nan 0.000 0.443 184 P HA 0.190 nan 4.420 nan 0.000 0.267 184 P C -0.717 176.727 177.300 0.240 0.000 1.205 184 P CA 0.100 63.381 63.100 0.303 0.000 0.765 184 P CB 0.590 32.415 31.700 0.208 0.000 0.828 185 Q N 2.549 122.520 119.800 0.286 0.000 2.305 185 Q HA 0.505 4.845 4.340 -0.000 0.000 0.271 185 Q C -1.530 174.523 176.000 0.089 0.000 1.046 185 Q CA -0.700 55.197 55.803 0.157 0.000 0.798 185 Q CB 1.399 30.214 28.738 0.129 0.000 1.286 185 Q HN 0.366 nan 8.270 nan 0.000 0.435 186 L N 1.695 122.879 121.223 -0.066 0.000 2.334 186 L HA 0.926 5.266 4.340 -0.000 0.000 0.270 186 L C 0.295 177.110 176.870 -0.091 0.000 1.018 186 L CA -0.868 53.843 54.840 -0.215 0.000 0.811 186 L CB 2.031 43.906 42.059 -0.305 0.000 1.271 186 L HN 0.809 nan 8.230 nan 0.000 0.443 187 G N 0.216 108.959 108.800 -0.094 0.000 2.692 187 G HA2 0.336 4.296 3.960 -0.000 0.000 0.291 187 G HA3 0.336 4.296 3.960 -0.000 0.000 0.291 187 G C -1.717 173.166 174.900 -0.028 0.000 1.423 187 G CA -0.743 44.336 45.100 -0.036 0.000 0.843 187 G HN 0.617 nan 8.290 nan 0.000 0.486 188 N N 1.003 119.701 118.700 -0.002 0.000 2.514 188 N HA 0.355 5.095 4.740 -0.000 0.000 0.277 188 N C -0.536 174.982 175.510 0.014 0.000 1.126 188 N CA -0.251 52.807 53.050 0.013 0.000 0.978 188 N CB 0.982 39.481 38.487 0.020 0.000 1.106 188 N HN 0.436 nan 8.380 nan 0.000 0.461 189 N N 1.376 120.088 118.700 0.019 0.000 2.478 189 N HA 0.225 4.965 4.740 -0.000 0.000 0.291 189 N C -1.268 174.256 175.510 0.023 0.000 1.090 189 N CA -0.321 52.741 53.050 0.020 0.000 0.911 189 N CB 1.438 39.937 38.487 0.020 0.000 1.546 189 N HN 0.719 nan 8.380 nan 0.000 0.500 190 A N 3.514 126.345 122.820 0.019 0.000 2.046 190 A HA -0.192 4.127 4.320 -0.000 0.000 0.265 190 A C 0.828 178.424 177.584 0.019 0.000 1.343 190 A CA 1.534 53.581 52.037 0.017 0.000 0.749 190 A CB -1.339 17.671 19.000 0.016 0.000 1.171 190 A HN 0.999 nan 8.150 nan 0.000 0.316 191 D N -2.128 118.283 120.400 0.018 0.000 2.911 191 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 191 D C 0.207 176.522 176.300 0.025 0.000 1.041 191 D CA 2.236 56.245 54.000 0.016 0.000 1.013 191 D CB -1.419 39.388 40.800 0.011 0.000 1.093 191 D HN 1.991 nan 8.370 nan 0.000 0.431 192 S N -1.943 113.781 115.700 0.040 0.000 2.671 192 S HA 0.743 5.213 4.470 -0.000 0.000 0.277 192 S C -0.401 174.247 174.600 0.080 0.000 1.165 192 S CA -0.725 57.517 58.200 0.070 0.000 0.822 192 S CB 2.837 66.082 63.200 0.074 0.000 1.150 192 S HN 0.025 nan 8.310 nan 0.000 0.479 193 V N 2.002 121.994 119.914 0.129 0.000 2.427 193 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 193 V C 0.085 176.166 176.094 -0.021 0.000 1.034 193 V CA -0.562 61.769 62.300 0.052 0.000 0.893 193 V CB 0.563 32.419 31.823 0.055 0.000 0.982 193 V HN 0.919 nan 8.190 nan 0.000 0.452 194 I N 0.113 120.632 120.570 -0.086 0.000 3.174 194 I HA 0.681 4.851 4.170 -0.000 0.000 0.313 194 I C -1.218 174.781 176.117 -0.195 0.000 1.155 194 I CA -0.970 60.282 61.300 -0.080 0.000 0.977 194 I CB 2.299 40.310 38.000 0.019 0.000 1.248 194 I HN 0.329 nan 8.210 nan 0.000 0.453 195 F N 2.446 122.389 119.950 -0.012 0.000 2.399 195 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 195 F C 1.238 177.028 175.800 -0.017 0.000 1.106 195 F CA -0.462 57.523 58.000 -0.025 0.000 1.196 195 F CB 1.036 40.018 39.000 -0.030 0.000 1.163 195 F HN 0.314 nan 8.300 nan 0.000 0.547 196 I N 0.970 121.642 120.570 0.170 0.000 2.876 196 I HA -0.086 4.084 4.170 -0.000 0.000 0.264 196 I C 0.270 176.442 176.117 0.093 0.000 1.204 196 I CA 0.354 61.715 61.300 0.102 0.000 1.485 196 I CB -1.398 36.647 38.000 0.075 0.000 1.103 196 I HN 0.450 nan 8.210 nan 0.000 0.446 197 N N 2.975 121.749 118.700 0.123 0.000 2.468 197 N HA 0.001 4.741 4.740 -0.000 0.000 0.265 197 N C 0.242 175.722 175.510 -0.049 0.000 1.199 197 N CA 0.089 53.146 53.050 0.013 0.000 0.928 197 N CB 0.230 38.681 38.487 -0.061 0.000 1.059 197 N HN 0.081 nan 8.380 nan 0.000 0.467 198 Q N 2.529 122.292 119.800 -0.061 0.000 3.184 198 Q HA 0.219 4.559 4.340 -0.000 0.000 0.288 198 Q C -0.726 175.194 176.000 -0.132 0.000 1.412 198 Q CA 0.222 55.983 55.803 -0.071 0.000 0.991 198 Q CB -0.235 28.478 28.738 -0.041 0.000 1.688 198 Q HN 0.527 nan 8.270 nan 0.000 0.554 199 L N 0.600 121.699 121.223 -0.207 0.000 2.408 199 L HA 0.401 4.740 4.340 -0.000 0.000 0.268 199 L C -0.002 176.706 176.870 -0.269 0.000 0.986 199 L CA -0.766 53.900 54.840 -0.291 0.000 0.820 199 L CB 2.431 44.174 42.059 -0.527 0.000 1.303 199 L HN 0.242 nan 8.230 nan 0.000 0.411 200 Q N 1.085 120.753 119.800 -0.221 0.000 2.259 200 Q HA 0.476 4.816 4.340 -0.000 0.000 0.246 200 Q C 0.840 176.708 176.000 -0.219 0.000 0.920 200 Q CA 0.763 56.449 55.803 -0.195 0.000 0.895 200 Q CB 1.278 29.912 28.738 -0.174 0.000 1.220 200 Q HN 0.845 nan 8.270 nan 0.000 0.439 201 G N 2.582 111.266 108.800 -0.193 0.000 2.141 201 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 201 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 201 G C -0.162 174.553 174.900 -0.307 0.000 0.984 201 G CA 0.021 45.014 45.100 -0.177 0.000 0.660 201 G HN 0.506 nan 8.290 nan 0.000 0.525 202 L N 0.656 121.644 121.223 -0.391 0.000 2.436 202 L HA 0.340 4.680 4.340 -0.000 0.000 0.265 202 L C 1.486 178.173 176.870 -0.305 0.000 1.168 202 L CA -1.036 53.437 54.840 -0.611 0.000 0.815 202 L CB 0.281 41.888 42.059 -0.754 0.000 1.109 202 L HN 0.219 nan 8.230 nan 0.000 0.462 203 W N 1.191 122.424 121.300 -0.112 0.000 2.209 203 W HA 0.114 4.774 4.660 -0.000 0.000 0.344 203 W C -1.909 174.687 176.519 0.128 0.000 1.285 203 W CA -1.606 55.757 57.345 0.030 0.000 1.267 203 W CB -0.771 28.743 29.460 0.090 0.000 1.167 203 W HN 0.240 nan 8.180 nan 0.000 0.574 204 P HA -0.021 nan 4.420 nan 0.000 0.269 204 P C 0.951 178.477 177.300 0.376 0.000 1.209 204 P CA -0.029 63.275 63.100 0.341 0.000 0.776 204 P CB 1.024 32.874 31.700 0.252 0.000 0.876 205 V N 2.588 122.669 119.914 0.279 0.000 2.277 205 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 205 V C 2.319 178.368 176.094 -0.075 0.000 1.067 205 V CA 2.379 64.692 62.300 0.020 0.000 1.047 205 V CB -1.250 30.396 31.823 -0.294 0.000 0.649 205 V HN 0.565 nan 8.190 nan 0.000 0.447 206 E N -0.261 119.940 120.200 0.001 0.000 2.058 206 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 206 E C 2.293 178.911 176.600 0.030 0.000 0.997 206 E CA 1.586 58.014 56.400 0.046 0.000 0.801 206 E CB -0.373 29.442 29.700 0.190 0.000 0.746 206 E HN 0.474 nan 8.360 nan 0.000 0.450 207 R N -0.196 120.362 120.500 0.096 0.000 2.075 207 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 207 R C 2.176 178.409 176.300 -0.111 0.000 1.126 207 R CA 1.296 57.425 56.100 0.047 0.000 0.963 207 R CB -0.937 29.459 30.300 0.159 0.000 0.858 207 R HN 0.334 nan 8.270 nan 0.000 0.435 208 Y N 0.565 120.716 120.300 -0.248 0.000 2.128 208 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 208 Y C 1.716 177.348 175.900 -0.447 0.000 1.154 208 Y CA 1.966 59.694 58.100 -0.620 0.000 1.149 208 Y CB -0.382 37.846 38.460 -0.386 0.000 0.976 208 Y HN 0.087 nan 8.280 nan 0.000 0.505 209 L N -0.783 120.208 121.223 -0.386 0.000 2.046 209 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 209 L C 2.864 179.528 176.870 -0.344 0.000 1.077 209 L CA 1.637 56.219 54.840 -0.429 0.000 0.747 209 L CB -0.838 41.050 42.059 -0.285 0.000 0.896 209 L HN 0.289 nan 8.230 nan 0.000 0.432 210 S N 0.113 115.669 115.700 -0.239 0.000 2.370 210 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 210 S C 2.007 176.458 174.600 -0.250 0.000 1.033 210 S CA 1.235 59.325 58.200 -0.183 0.000 1.011 210 S CB -0.193 62.945 63.200 -0.103 0.000 0.852 210 S HN 0.303 nan 8.310 nan 0.000 0.457 211 L N 0.783 121.804 121.223 -0.336 0.000 2.017 211 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 211 L C 2.595 179.225 176.870 -0.399 0.000 1.073 211 L CA 1.480 56.107 54.840 -0.355 0.000 0.745 211 L CB -0.519 41.287 42.059 -0.423 0.000 0.894 211 L HN 0.401 nan 8.230 nan 0.000 0.432 212 L N -0.362 120.526 121.223 -0.557 0.000 2.056 212 L HA -0.187 4.152 4.340 -0.000 0.000 0.207 212 L C 2.725 179.350 176.870 -0.407 0.000 1.078 212 L CA 1.975 56.480 54.840 -0.558 0.000 0.749 212 L CB -0.362 41.212 42.059 -0.809 0.000 0.901 212 L HN 0.423 nan 8.230 nan 0.000 0.433 213 T N -3.736 110.606 114.554 -0.354 0.000 2.951 213 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 213 T C 1.845 176.410 174.700 -0.224 0.000 1.073 213 T CA 0.683 62.618 62.100 -0.275 0.000 1.134 213 T CB -0.915 67.846 68.868 -0.177 0.000 0.884 213 T HN 0.439 nan 8.240 nan 0.000 0.479 214 G N 1.130 109.801 108.800 -0.215 0.000 2.421 214 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 214 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 214 G C 1.666 176.446 174.900 -0.200 0.000 1.143 214 G CA 0.227 45.223 45.100 -0.174 0.000 0.784 214 G HN 0.421 nan 8.290 nan 0.000 0.541 215 E N 0.434 120.489 120.200 -0.243 0.000 2.208 215 E HA 0.022 4.372 4.350 -0.000 0.000 0.193 215 E C 2.641 179.114 176.600 -0.211 0.000 0.988 215 E CA 0.193 56.447 56.400 -0.243 0.000 0.828 215 E CB -0.173 29.377 29.700 -0.250 0.000 0.763 215 E HN 0.442 nan 8.360 nan 0.000 0.478 216 L N 1.262 122.320 121.223 -0.276 0.000 1.994 216 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 216 L C -0.416 176.410 176.870 -0.074 0.000 1.071 216 L CA 1.406 56.032 54.840 -0.356 0.000 0.745 216 L CB -1.823 39.561 42.059 -1.125 0.000 0.892 216 L HN 0.108 nan 8.230 nan 0.000 0.431 217 P HA -0.159 nan 4.420 nan 0.000 0.219 217 P C 1.321 178.655 177.300 0.057 0.000 1.146 217 P CA 1.433 64.629 63.100 0.160 0.000 0.808 217 P CB -0.105 31.672 31.700 0.129 0.000 0.779 218 R N -0.441 119.998 120.500 -0.102 0.000 2.066 218 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 218 R C 2.591 178.851 176.300 -0.066 0.000 1.131 218 R CA 1.008 56.928 56.100 -0.299 0.000 0.955 218 R CB -0.971 28.909 30.300 -0.701 0.000 0.851 218 R HN 0.215 nan 8.270 nan 0.000 0.432 219 L N 0.553 121.796 121.223 0.032 0.000 2.141 219 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 219 L C 1.423 178.524 176.870 0.384 0.000 1.094 219 L CA 0.543 55.483 54.840 0.168 0.000 0.763 219 L CB -0.241 41.890 42.059 0.120 0.000 0.908 219 L HN 0.081 nan 8.230 nan 0.000 0.437 220 R N 1.411 122.155 120.500 0.406 0.000 2.446 220 R HA -0.087 4.253 4.340 -0.000 0.000 0.314 220 R C -0.163 176.232 176.300 0.158 0.000 1.003 220 R CA -0.053 56.186 56.100 0.231 0.000 1.018 220 R CB 0.136 30.505 30.300 0.115 0.000 0.945 220 R HN -0.060 nan 8.270 nan 0.000 0.419 221 D N 4.292 124.778 120.400 0.143 0.000 2.608 221 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 221 D C -0.860 175.509 176.300 0.114 0.000 1.123 221 D CA -0.184 53.907 54.000 0.150 0.000 1.030 221 D CB -0.066 40.874 40.800 0.233 0.000 1.093 221 D HN 0.571 nan 8.370 nan 0.000 0.497 222 D N -1.986 118.462 120.400 0.080 0.000 2.727 222 D HA 0.153 4.792 4.640 -0.000 0.000 0.264 222 D C 1.192 177.518 176.300 0.044 0.000 1.101 222 D CA -0.517 53.512 54.000 0.048 0.000 1.122 222 D CB 0.169 40.980 40.800 0.018 0.000 1.390 222 D HN -0.037 nan 8.370 nan 0.000 0.606 223 S N -1.049 114.665 115.700 0.024 0.000 2.419 223 S HA -0.165 4.304 4.470 -0.000 0.000 0.233 223 S C 0.641 175.254 174.600 0.021 0.000 1.016 223 S CA 1.119 59.328 58.200 0.014 0.000 0.974 223 S CB -0.470 62.733 63.200 0.005 0.000 0.786 223 S HN 0.464 nan 8.310 nan 0.000 0.492 224 D N 1.616 122.039 120.400 0.040 0.000 2.350 224 D HA 0.268 4.908 4.640 -0.000 0.000 0.213 224 D C 1.104 177.473 176.300 0.114 0.000 1.031 224 D CA 0.526 54.563 54.000 0.062 0.000 0.861 224 D CB -0.305 40.528 40.800 0.055 0.000 0.926 224 D HN 0.520 nan 8.370 nan 0.000 0.520 225 G N -0.550 108.323 108.800 0.120 0.000 2.588 225 G HA2 0.097 4.057 3.960 -0.000 0.000 0.281 225 G HA3 0.097 4.057 3.960 -0.000 0.000 0.281 225 G C -0.072 175.003 174.900 0.293 0.000 1.236 225 G CA -0.364 44.849 45.100 0.188 0.000 0.969 225 G HN -0.014 nan 8.290 nan 0.000 0.504 226 Y N 0.222 120.542 120.300 0.034 0.000 2.490 226 Y HA 0.202 4.752 4.550 -0.000 0.000 0.281 226 Y C 1.988 177.882 175.900 -0.010 0.000 1.174 226 Y CA -0.498 57.611 58.100 0.016 0.000 1.295 226 Y CB -0.447 38.102 38.460 0.148 0.000 1.062 226 Y HN 0.476 nan 8.280 nan 0.000 0.522 227 G N 0.408 109.307 108.800 0.164 0.000 2.588 227 G HA2 0.165 4.125 3.960 -0.000 0.000 0.278 227 G HA3 0.165 4.125 3.960 -0.000 0.000 0.278 227 G C -1.569 173.369 174.900 0.063 0.000 1.307 227 G CA -0.961 44.213 45.100 0.124 0.000 1.016 227 G HN -0.041 nan 8.290 nan 0.000 0.503 228 P HA -0.012 nan 4.420 nan 0.000 0.222 228 P C 1.600 178.918 177.300 0.030 0.000 1.147 228 P CA 0.854 63.984 63.100 0.050 0.000 0.790 228 P CB 0.184 31.931 31.700 0.079 0.000 0.780 229 R N -1.323 119.208 120.500 0.053 0.000 2.276 229 R HA 0.200 4.540 4.340 -0.000 0.000 0.196 229 R C 1.658 177.961 176.300 0.005 0.000 0.961 229 R CA 0.713 56.833 56.100 0.033 0.000 1.024 229 R CB -0.200 30.134 30.300 0.057 0.000 0.940 229 R HN 0.251 nan 8.270 nan 0.000 0.480 230 G N 0.194 108.987 108.800 -0.012 0.000 3.306 230 G HA2 0.047 4.007 3.960 -0.000 0.000 0.202 230 G HA3 0.047 4.007 3.960 -0.000 0.000 0.202 230 G C 0.642 175.438 174.900 -0.172 0.000 1.673 230 G CA -0.450 44.618 45.100 -0.054 0.000 0.776 230 G HN -0.014 nan 8.290 nan 0.000 0.740 231 R N 0.302 120.606 120.500 -0.326 0.000 2.235 231 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 231 R C 0.387 176.219 176.300 -0.780 0.000 1.059 231 R CA 0.876 56.528 56.100 -0.747 0.000 0.997 231 R CB -0.040 29.401 30.300 -1.431 0.000 0.884 231 R HN 0.482 nan 8.270 nan 0.000 0.462 232 D N -1.496 118.668 120.400 -0.394 0.000 2.800 232 D HA -0.178 4.462 4.640 -0.000 0.000 0.232 232 D C -0.103 176.152 176.300 -0.075 0.000 1.137 232 D CA 0.475 54.372 54.000 -0.172 0.000 0.718 232 D CB -1.133 39.598 40.800 -0.114 0.000 1.084 232 D HN 0.127 nan 8.370 nan 0.000 0.432 233 F N 0.015 119.926 119.950 -0.064 0.000 2.473 233 F HA 0.298 4.825 4.527 -0.000 0.000 0.294 233 F C 1.611 177.390 175.800 -0.035 0.000 1.103 233 F CA 0.504 58.449 58.000 -0.091 0.000 1.442 233 F CB -0.146 38.739 39.000 -0.191 0.000 1.097 233 F HN 0.286 nan 8.300 nan 0.000 0.547 234 I N -2.286 118.402 120.570 0.197 0.000 3.108 234 I HA 0.629 4.798 4.170 -0.000 0.000 0.312 234 I C -0.111 176.064 176.117 0.096 0.000 1.095 234 I CA -1.522 59.850 61.300 0.121 0.000 1.000 234 I CB 2.007 40.084 38.000 0.128 0.000 1.229 234 I HN -0.250 nan 8.210 nan 0.000 0.454 235 V N 0.321 120.278 119.914 0.071 0.000 3.319 235 V HA 0.236 4.356 4.120 -0.000 0.000 0.303 235 V C 0.338 176.511 176.094 0.132 0.000 1.094 235 V CA -0.219 62.139 62.300 0.097 0.000 1.106 235 V CB 0.268 32.138 31.823 0.078 0.000 1.099 235 V HN 0.954 nan 8.190 nan 0.000 0.476 236 H N 1.035 120.160 119.070 0.091 0.000 3.034 236 H HA 0.394 4.950 4.556 -0.000 0.000 0.324 236 H C -0.530 174.884 175.328 0.143 0.000 1.015 236 H CA 0.502 56.622 56.048 0.121 0.000 1.429 236 H CB 0.592 30.422 29.762 0.114 0.000 1.429 236 H HN 0.643 nan 8.280 nan 0.000 0.585 237 V N 6.626 126.294 119.914 -0.410 0.000 2.384 237 V HA 0.121 4.241 4.120 -0.000 0.000 0.287 237 V C -0.235 175.741 176.094 -0.197 0.000 1.020 237 V CA -0.860 61.338 62.300 -0.170 0.000 0.850 237 V CB 1.453 33.271 31.823 -0.009 0.000 0.987 237 V HN 0.868 nan 8.190 nan 0.000 0.436 238 D N 4.333 124.763 120.400 0.051 0.000 2.277 238 D HA 0.300 4.940 4.640 -0.000 0.000 0.249 238 D C -0.598 175.905 176.300 0.338 0.000 1.134 238 D CA 0.056 54.206 54.000 0.250 0.000 0.863 238 D CB 1.459 42.430 40.800 0.285 0.000 1.143 238 D HN 0.239 nan 8.370 nan 0.000 0.458 239 F N 2.959 122.973 119.950 0.105 0.000 2.404 239 F HA 0.258 4.785 4.527 -0.000 0.000 0.358 239 F C -1.523 174.216 175.800 -0.102 0.000 1.120 239 F CA -2.155 55.815 58.000 -0.049 0.000 1.144 239 F CB 0.657 39.615 39.000 -0.071 0.000 1.133 239 F HN 0.034 nan 8.300 nan 0.000 0.495 240 P HA 0.054 nan 4.420 nan 0.000 0.268 240 P C 0.335 177.603 177.300 -0.054 0.000 1.208 240 P CA 0.057 63.108 63.100 -0.082 0.000 0.777 240 P CB 0.740 32.321 31.700 -0.199 0.000 0.875 241 A N 2.642 125.458 122.820 -0.006 0.000 1.940 241 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 241 A C 1.924 179.521 177.584 0.022 0.000 1.176 241 A CA 1.950 53.995 52.037 0.014 0.000 0.631 241 A CB -1.069 17.935 19.000 0.007 0.000 0.814 241 A HN 0.764 nan 8.150 nan 0.000 0.446 242 E N -0.287 119.908 120.200 -0.008 0.000 2.150 242 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 242 E C 1.657 178.263 176.600 0.010 0.000 0.985 242 E CA 1.348 57.766 56.400 0.030 0.000 0.814 242 E CB -0.482 29.223 29.700 0.009 0.000 0.752 242 E HN 0.300 nan 8.360 nan 0.000 0.466 243 V N 1.718 121.553 119.914 -0.133 0.000 2.358 243 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 243 V C 2.450 178.570 176.094 0.043 0.000 1.047 243 V CA 1.557 63.735 62.300 -0.204 0.000 1.035 243 V CB -0.431 30.950 31.823 -0.738 0.000 0.658 243 V HN 0.275 nan 8.190 nan 0.000 0.452 244 I N -0.163 120.474 120.570 0.111 0.000 2.127 244 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 244 I C 2.590 178.817 176.117 0.182 0.000 1.075 244 I CA 2.255 63.672 61.300 0.195 0.000 1.334 244 I CB -0.582 37.480 38.000 0.103 0.000 1.040 244 I HN 0.420 nan 8.210 nan 0.000 0.405 245 H N 1.162 120.263 119.070 0.052 0.000 2.352 245 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 245 H C 2.097 177.472 175.328 0.078 0.000 1.097 245 H CA 1.867 57.943 56.048 0.048 0.000 1.311 245 H CB -0.119 29.656 29.762 0.023 0.000 1.377 245 H HN 0.320 nan 8.280 nan 0.000 0.504 246 A N 0.412 123.220 122.820 -0.019 0.000 1.877 246 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 246 A C 2.325 179.934 177.584 0.041 0.000 1.186 246 A CA 1.432 53.428 52.037 -0.067 0.000 0.620 246 A CB -1.448 17.543 19.000 -0.014 0.000 0.822 246 A HN 0.714 nan 8.150 nan 0.000 0.443 247 W N 0.938 122.183 121.300 -0.093 0.000 2.318 247 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 247 W C 2.134 178.593 176.519 -0.100 0.000 1.221 247 W CA 2.116 59.414 57.345 -0.078 0.000 1.266 247 W CB -0.584 28.848 29.460 -0.047 0.000 1.150 247 W HN 0.397 nan 8.180 nan 0.000 0.496 248 Q N -0.886 118.973 119.800 0.099 0.000 2.119 248 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 248 Q C 2.082 178.113 176.000 0.053 0.000 0.972 248 Q CA 2.307 58.110 55.803 0.000 0.000 0.847 248 Q CB -1.319 27.446 28.738 0.044 0.000 0.903 248 Q HN 0.239 nan 8.270 nan 0.000 0.433 249 T N 1.797 116.330 114.554 -0.034 0.000 2.788 249 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 249 T C 1.984 176.691 174.700 0.011 0.000 1.044 249 T CA 0.778 62.855 62.100 -0.038 0.000 1.139 249 T CB -0.121 68.648 68.868 -0.165 0.000 0.867 249 T HN 0.174 nan 8.240 nan 0.000 0.454 250 L N 0.348 121.584 121.223 0.023 0.000 2.072 250 L HA -0.012 4.328 4.340 -0.000 0.000 0.205 250 L C 2.601 179.469 176.870 -0.003 0.000 1.079 250 L CA 1.254 56.112 54.840 0.030 0.000 0.752 250 L CB -0.476 41.614 42.059 0.052 0.000 0.906 250 L HN 0.202 nan 8.230 nan 0.000 0.436 251 K N -0.540 119.823 120.400 -0.061 0.000 2.281 251 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 251 K C 1.216 177.584 176.600 -0.388 0.000 1.046 251 K CA 1.273 57.405 56.287 -0.258 0.000 0.938 251 K CB -0.106 32.113 32.500 -0.469 0.000 0.737 251 K HN 0.492 nan 8.250 nan 0.000 0.458 252 H N -0.862 118.207 119.070 -0.001 0.000 2.672 252 H HA 0.083 4.639 4.556 -0.000 0.000 0.277 252 H C -0.449 174.878 175.328 -0.002 0.000 1.074 252 H CA -0.429 55.614 56.048 -0.009 0.000 1.173 252 H CB 0.516 30.266 29.762 -0.020 0.000 1.558 252 H HN -0.012 nan 8.280 nan 0.000 0.539 253 D N 0.847 121.292 120.400 0.075 0.000 2.365 253 D HA 0.149 4.789 4.640 -0.000 0.000 0.237 253 D C 1.000 177.325 176.300 0.042 0.000 1.190 253 D CA -0.100 53.934 54.000 0.055 0.000 0.867 253 D CB 1.054 41.881 40.800 0.046 0.000 1.050 253 D HN 0.345 nan 8.370 nan 0.000 0.491 254 A N 3.529 126.372 122.820 0.039 0.000 2.014 254 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 254 A C 2.169 179.761 177.584 0.013 0.000 1.163 254 A CA 0.582 52.634 52.037 0.025 0.000 0.652 254 A CB -0.084 18.930 19.000 0.022 0.000 0.808 254 A HN 0.499 nan 8.150 nan 0.000 0.449 255 V N -0.263 119.659 119.914 0.012 0.000 2.358 255 V HA -0.199 3.920 4.120 -0.000 0.000 0.246 255 V C 2.458 178.552 176.094 -0.000 0.000 1.047 255 V CA 1.861 64.158 62.300 -0.006 0.000 1.035 255 V CB -0.614 31.206 31.823 -0.005 0.000 0.658 255 V HN 0.606 nan 8.190 nan 0.000 0.452 256 L N 0.067 121.317 121.223 0.045 0.000 2.012 256 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 256 L C 2.156 179.074 176.870 0.080 0.000 1.073 256 L CA 1.994 56.896 54.840 0.102 0.000 0.748 256 L CB -0.530 41.591 42.059 0.103 0.000 0.891 256 L HN 0.231 nan 8.230 nan 0.000 0.431 257 I N -0.577 120.019 120.570 0.043 0.000 2.179 257 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 257 I C 2.557 178.686 176.117 0.020 0.000 1.088 257 I CA 1.662 62.980 61.300 0.031 0.000 1.357 257 I CB -0.447 37.563 38.000 0.016 0.000 1.051 257 I HN 0.443 nan 8.210 nan 0.000 0.409 258 E N 1.364 121.564 120.200 0.001 0.000 2.038 258 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 258 E C 2.287 178.867 176.600 -0.033 0.000 1.000 258 E CA 1.574 57.964 56.400 -0.017 0.000 0.803 258 E CB -0.082 29.599 29.700 -0.031 0.000 0.750 258 E HN 0.479 nan 8.360 nan 0.000 0.448 259 A N 0.820 123.598 122.820 -0.071 0.000 1.940 259 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 259 A C 2.149 179.743 177.584 0.017 0.000 1.176 259 A CA 1.845 53.788 52.037 -0.157 0.000 0.631 259 A CB -0.406 18.331 19.000 -0.438 0.000 0.814 259 A HN 0.301 nan 8.150 nan 0.000 0.446 260 M N -0.603 119.062 119.600 0.109 0.000 2.200 260 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 260 M C 1.870 178.214 176.300 0.073 0.000 1.066 260 M CA 1.286 56.667 55.300 0.136 0.000 1.127 260 M CB -1.400 31.264 32.600 0.106 0.000 1.379 260 M HN 0.534 nan 8.290 nan 0.000 0.420 261 E N -0.349 119.876 120.200 0.041 0.000 2.152 261 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 261 E C 1.971 178.584 176.600 0.022 0.000 0.983 261 E CA 1.030 57.446 56.400 0.027 0.000 0.818 261 E CB 0.007 29.717 29.700 0.016 0.000 0.758 261 E HN 0.377 nan 8.360 nan 0.000 0.467 262 S N 0.633 116.340 115.700 0.012 0.000 2.447 262 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 262 S C 0.923 175.535 174.600 0.021 0.000 1.006 262 S CA 0.843 59.046 58.200 0.005 0.000 0.957 262 S CB 0.035 63.222 63.200 -0.021 0.000 0.773 262 S HN 0.118 nan 8.310 nan 0.000 0.507 263 R N 0.000 120.526 120.500 0.043 0.000 2.786 263 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 263 R CA 0.000 56.140 56.100 0.066 0.000 0.921 263 R CB 0.000 30.365 30.300 0.108 0.000 0.687 263 R HN 0.000 nan 8.270 nan 0.000 0.535