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 1br1_1_B DATA FIRST_RESID 3 DATA SEQUENCE FSEEQTAEFK EAFQLFDRTG DGKILYSQCG DVMRALGQNP TNAEVMKVLG DATA SEQUENCE NPKSDEMNLK TLKFEQFLPM MQTIAKNKDQ GCFEDYVEGL RVFDKEGNGT DATA SEQUENCE VMGAEIRHVL VTLGEKMTEE EVEQLVAGHE DSNGCINYEE LVRMVLSG 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.732 175.800 -0.113 0.000 0.967 3 F CA 0.000 57.964 58.000 -0.059 0.000 1.383 3 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 4 S N 1.033 116.800 115.700 0.111 0.000 2.561 4 S HA -0.024 4.446 4.470 -0.000 0.000 0.294 4 S C 1.330 175.906 174.600 -0.040 0.000 1.294 4 S CA 0.276 58.491 58.200 0.025 0.000 1.055 4 S CB 1.150 64.364 63.200 0.022 0.000 0.819 4 S HN 0.688 nan 8.310 nan 0.000 0.503 5 E N 1.660 121.838 120.200 -0.037 0.000 2.171 5 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 5 E C 1.870 178.413 176.600 -0.094 0.000 0.997 5 E CA 2.001 58.362 56.400 -0.065 0.000 0.810 5 E CB -0.346 29.330 29.700 -0.040 0.000 0.738 5 E HN 0.915 nan 8.360 nan 0.000 0.467 6 E N 0.124 120.284 120.200 -0.066 0.000 2.065 6 E HA -0.345 4.005 4.350 -0.000 0.000 0.201 6 E C 1.988 178.530 176.600 -0.097 0.000 1.016 6 E CA 1.980 58.346 56.400 -0.056 0.000 0.818 6 E CB -0.225 29.462 29.700 -0.023 0.000 0.749 6 E HN 0.612 nan 8.360 nan 0.000 0.453 7 Q N -0.424 119.271 119.800 -0.175 0.000 2.089 7 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 7 Q C 2.241 177.822 176.000 -0.700 0.000 0.963 7 Q CA 1.530 57.132 55.803 -0.336 0.000 0.834 7 Q CB -0.529 27.986 28.738 -0.372 0.000 0.906 7 Q HN 0.130 nan 8.270 nan 0.000 0.452 8 T N 2.073 116.182 114.554 -0.741 0.000 2.721 8 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 8 T C 2.071 176.650 174.700 -0.201 0.000 1.038 8 T CA 1.749 63.520 62.100 -0.549 0.000 1.145 8 T CB -0.413 68.337 68.868 -0.196 0.000 0.858 8 T HN 0.521 nan 8.240 nan 0.000 0.459 9 A N 1.102 123.821 122.820 -0.169 0.000 1.933 9 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 9 A C 2.229 179.791 177.584 -0.036 0.000 1.175 9 A CA 1.807 53.779 52.037 -0.109 0.000 0.628 9 A CB -0.511 18.442 19.000 -0.078 0.000 0.814 9 A HN 0.523 nan 8.150 nan 0.000 0.444 10 E N -1.285 118.925 120.200 0.016 0.000 2.112 10 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 10 E C 1.587 178.378 176.600 0.319 0.000 0.979 10 E CA 0.605 57.084 56.400 0.132 0.000 0.814 10 E CB -0.194 29.588 29.700 0.136 0.000 0.762 10 E HN 0.523 nan 8.360 nan 0.000 0.460 11 F N 1.857 121.890 119.950 0.139 0.000 2.085 11 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 11 F C 1.882 177.977 175.800 0.492 0.000 1.096 11 F CA 1.504 59.690 58.000 0.309 0.000 1.227 11 F CB -0.911 38.345 39.000 0.427 0.000 0.983 11 F HN 0.027 nan 8.300 nan 0.000 0.482 12 K N 0.230 120.927 120.400 0.495 0.000 2.044 12 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 12 K C 1.752 178.503 176.600 0.251 0.000 1.049 12 K CA 1.922 58.301 56.287 0.154 0.000 0.927 12 K CB -0.596 31.701 32.500 -0.339 0.000 0.713 12 K HN 0.369 nan 8.250 nan 0.000 0.443 13 E N 0.973 121.282 120.200 0.182 0.000 2.160 13 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 13 E C 2.155 178.860 176.600 0.175 0.000 0.991 13 E CA 1.195 57.680 56.400 0.141 0.000 0.810 13 E CB -0.224 29.538 29.700 0.104 0.000 0.742 13 E HN 0.440 nan 8.360 nan 0.000 0.466 14 A N 1.129 124.098 122.820 0.249 0.000 1.855 14 A HA -0.090 4.229 4.320 -0.000 0.000 0.213 14 A C 1.958 179.746 177.584 0.339 0.000 1.195 14 A CA 0.618 52.803 52.037 0.246 0.000 0.610 14 A CB -0.722 18.417 19.000 0.233 0.000 0.837 14 A HN 0.250 nan 8.150 nan 0.000 0.444 15 F N 0.869 120.940 119.950 0.201 0.000 2.065 15 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 15 F C 2.699 178.596 175.800 0.161 0.000 1.112 15 F CA 2.382 60.431 58.000 0.080 0.000 1.212 15 F CB -0.178 38.882 39.000 0.100 0.000 0.975 15 F HN 0.236 nan 8.300 nan 0.000 0.476 16 Q N -0.317 119.719 119.800 0.393 0.000 2.112 16 Q HA -0.215 4.124 4.340 -0.000 0.000 0.206 16 Q C 1.697 177.760 176.000 0.105 0.000 0.987 16 Q CA 1.136 57.080 55.803 0.236 0.000 0.858 16 Q CB -0.742 28.101 28.738 0.176 0.000 0.905 16 Q HN 0.354 nan 8.270 nan 0.000 0.420 17 L N 0.379 121.647 121.223 0.076 0.000 2.994 17 L HA 0.010 4.350 4.340 -0.000 0.000 0.256 17 L C -0.276 176.446 176.870 -0.247 0.000 1.315 17 L CA 0.953 55.747 54.840 -0.076 0.000 1.143 17 L CB -0.762 41.233 42.059 -0.107 0.000 1.530 17 L HN -0.001 nan 8.230 nan 0.000 0.422 18 F N -1.420 118.439 119.950 -0.151 0.000 2.944 18 F HA 0.319 4.846 4.527 -0.001 0.000 0.332 18 F C 0.070 175.752 175.800 -0.196 0.000 1.215 18 F CA -0.787 57.083 58.000 -0.217 0.000 1.079 18 F CB 0.470 39.237 39.000 -0.388 0.000 1.272 18 F HN 0.017 nan 8.300 nan 0.000 0.509 19 D N 0.444 120.852 120.400 0.014 0.000 2.471 19 D HA 0.265 4.904 4.640 -0.000 0.000 0.245 19 D C 1.192 177.491 176.300 -0.001 0.000 1.116 19 D CA -0.184 53.821 54.000 0.007 0.000 0.853 19 D CB 1.553 42.364 40.800 0.019 0.000 1.123 19 D HN 0.068 nan 8.370 nan 0.000 0.540 20 R N 1.787 122.287 120.500 -0.001 0.000 2.083 20 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 20 R C 1.459 177.758 176.300 -0.002 0.000 1.137 20 R CA 2.442 58.537 56.100 -0.007 0.000 0.951 20 R CB 0.106 30.404 30.300 -0.004 0.000 0.851 20 R HN 0.526 nan 8.270 nan 0.000 0.434 21 T N -3.621 110.936 114.554 0.005 0.000 3.266 21 T HA 0.310 4.660 4.350 -0.000 0.000 0.215 21 T C 1.481 176.189 174.700 0.014 0.000 0.957 21 T CA 0.495 62.600 62.100 0.009 0.000 1.730 21 T CB -0.207 68.668 68.868 0.012 0.000 1.427 21 T HN 0.355 nan 8.240 nan 0.000 0.445 22 G N 0.584 109.398 108.800 0.023 0.000 4.491 22 G HA2 0.014 3.974 3.960 -0.000 0.000 0.216 22 G HA3 0.014 3.974 3.960 -0.000 0.000 0.216 22 G C 0.667 175.594 174.900 0.044 0.000 0.705 22 G CA 0.547 45.666 45.100 0.031 0.000 0.832 22 G HN 0.518 nan 8.290 nan 0.000 0.602 23 D N 1.491 121.918 120.400 0.046 0.000 2.239 23 D HA -0.008 4.631 4.640 -0.000 0.000 0.202 23 D C 1.698 178.048 176.300 0.083 0.000 0.993 23 D CA 1.510 55.544 54.000 0.056 0.000 0.874 23 D CB -0.154 40.678 40.800 0.054 0.000 0.922 23 D HN 1.344 nan 8.370 nan 0.000 0.464 24 G N 0.650 109.512 108.800 0.103 0.000 2.215 24 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.198 24 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.198 24 G C -0.288 174.755 174.900 0.237 0.000 1.047 24 G CA -0.265 44.934 45.100 0.165 0.000 0.747 24 G HN 0.293 nan 8.290 nan 0.000 0.495 25 K N -0.646 119.857 120.400 0.172 0.000 2.378 25 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 25 K C -0.563 176.078 176.600 0.068 0.000 0.931 25 K CA -0.840 55.559 56.287 0.186 0.000 0.794 25 K CB 1.644 34.224 32.500 0.133 0.000 1.181 25 K HN 0.049 nan 8.250 nan 0.000 0.425 26 I N 3.689 124.286 120.570 0.045 0.000 2.328 26 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 26 I C -0.407 175.716 176.117 0.011 0.000 1.012 26 I CA -0.603 60.600 61.300 -0.160 0.000 1.195 26 I CB 0.717 38.370 38.000 -0.578 0.000 1.350 26 I HN 0.482 nan 8.210 nan 0.000 0.464 27 L N 6.233 127.463 121.223 0.012 0.000 2.573 27 L HA -0.146 4.194 4.340 -0.000 0.000 0.290 27 L C 1.199 178.160 176.870 0.152 0.000 1.247 27 L CA 0.155 55.044 54.840 0.082 0.000 0.876 27 L CB -0.052 42.032 42.059 0.041 0.000 1.123 27 L HN 0.573 nan 8.230 nan 0.000 0.505 28 Y N 1.620 121.919 120.300 -0.002 0.000 2.332 28 Y HA -0.316 4.234 4.550 -0.000 0.000 0.283 28 Y C 2.662 178.555 175.900 -0.012 0.000 1.186 28 Y CA 1.497 59.601 58.100 0.007 0.000 1.266 28 Y CB -0.486 37.982 38.460 0.013 0.000 0.973 28 Y HN 0.811 nan 8.280 nan 0.000 0.548 29 S N -0.657 115.109 115.700 0.109 0.000 2.335 29 S HA -0.236 4.233 4.470 -0.000 0.000 0.216 29 S C 1.822 176.399 174.600 -0.037 0.000 1.032 29 S CA 1.144 59.362 58.200 0.030 0.000 1.000 29 S CB -0.867 62.349 63.200 0.026 0.000 0.928 29 S HN 0.563 nan 8.310 nan 0.000 0.434 30 Q N 0.408 120.162 119.800 -0.076 0.000 2.217 30 Q HA -0.219 4.121 4.340 -0.000 0.000 0.209 30 Q C 2.504 178.339 176.000 -0.276 0.000 0.988 30 Q CA 1.308 56.996 55.803 -0.192 0.000 0.878 30 Q CB -1.200 27.375 28.738 -0.271 0.000 0.909 30 Q HN 0.731 nan 8.270 nan 0.000 0.424 31 C N 0.811 120.001 119.300 -0.183 0.000 2.347 31 C HA -0.271 4.189 4.460 -0.000 0.000 0.270 31 C C 2.775 177.710 174.990 -0.093 0.000 1.145 31 C CA 1.612 60.572 59.018 -0.097 0.000 1.802 31 C CB -1.430 26.287 27.740 -0.038 0.000 2.084 31 C HN 0.760 nan 8.230 nan 0.000 0.446 32 G N -0.007 108.739 108.800 -0.090 0.000 2.586 32 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.218 32 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.218 32 G C 1.243 176.090 174.900 -0.088 0.000 1.216 32 G CA 1.482 46.541 45.100 -0.069 0.000 0.786 32 G HN 0.655 nan 8.290 nan 0.000 0.583 33 D N 0.103 120.430 120.400 -0.122 0.000 2.149 33 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 33 D C 2.753 178.946 176.300 -0.178 0.000 0.990 33 D CA 0.931 54.876 54.000 -0.093 0.000 0.839 33 D CB -0.457 40.329 40.800 -0.023 0.000 0.948 33 D HN 0.236 nan 8.370 nan 0.000 0.460 34 V N 1.331 120.944 119.914 -0.502 0.000 2.427 34 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 34 V C 2.512 178.512 176.094 -0.157 0.000 1.051 34 V CA 1.190 63.106 62.300 -0.641 0.000 1.048 34 V CB -0.416 30.787 31.823 -1.034 0.000 0.666 34 V HN 0.227 nan 8.190 nan 0.000 0.456 35 M N -0.640 118.933 119.600 -0.046 0.000 2.132 35 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 35 M C 2.464 178.751 176.300 -0.022 0.000 1.065 35 M CA 1.733 57.039 55.300 0.009 0.000 1.122 35 M CB -0.620 31.980 32.600 0.001 0.000 1.365 35 M HN 0.164 nan 8.290 nan 0.000 0.411 36 R N 0.844 121.334 120.500 -0.017 0.000 2.082 36 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 36 R C 2.452 178.767 176.300 0.026 0.000 1.136 36 R CA 1.917 58.021 56.100 0.007 0.000 0.935 36 R CB -0.791 29.516 30.300 0.011 0.000 0.842 36 R HN 0.423 nan 8.270 nan 0.000 0.430 37 A N 0.751 123.604 122.820 0.055 0.000 1.997 37 A HA -0.157 4.162 4.320 -0.000 0.000 0.221 37 A C 1.774 179.390 177.584 0.054 0.000 1.172 37 A CA 1.290 53.387 52.037 0.099 0.000 0.645 37 A CB -0.611 18.536 19.000 0.245 0.000 0.813 37 A HN 0.249 nan 8.150 nan 0.000 0.454 38 L N -0.763 120.459 121.223 -0.002 0.000 2.660 38 L HA 0.140 4.479 4.340 -0.000 0.000 0.238 38 L C 1.456 178.307 176.870 -0.032 0.000 1.161 38 L CA 0.574 55.366 54.840 -0.080 0.000 0.937 38 L CB -1.039 40.849 42.059 -0.285 0.000 1.122 38 L HN 0.647 nan 8.230 nan 0.000 0.435 39 G N 0.179 108.989 108.800 0.016 0.000 2.160 39 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 39 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 39 G C 0.032 174.958 174.900 0.043 0.000 1.022 39 G CA -0.070 45.054 45.100 0.041 0.000 0.741 39 G HN 0.369 nan 8.290 nan 0.000 0.508 40 Q N 0.080 119.894 119.800 0.024 0.000 2.274 40 Q HA 0.582 4.922 4.340 -0.000 0.000 0.260 40 Q C 0.331 176.346 176.000 0.025 0.000 0.974 40 Q CA -0.848 54.971 55.803 0.027 0.000 0.876 40 Q CB 0.903 29.645 28.738 0.007 0.000 1.297 40 Q HN 0.276 nan 8.270 nan 0.000 0.446 41 N N 3.149 121.869 118.700 0.033 0.000 2.610 41 N HA 0.243 4.983 4.740 -0.000 0.000 0.309 41 N C -2.438 173.088 175.510 0.027 0.000 1.536 41 N CA -1.036 52.034 53.050 0.033 0.000 0.954 41 N CB 0.736 39.254 38.487 0.052 0.000 1.310 41 N HN 0.316 nan 8.380 nan 0.000 0.502 42 P HA 0.027 nan 4.420 nan 0.000 0.271 42 P C 0.830 178.132 177.300 0.004 0.000 1.220 42 P CA 0.114 63.216 63.100 0.003 0.000 0.768 42 P CB 0.545 32.236 31.700 -0.014 0.000 0.848 43 T N 0.327 114.885 114.554 0.008 0.000 2.701 43 T HA 0.031 4.381 4.350 -0.000 0.000 0.303 43 T C 1.369 176.067 174.700 -0.003 0.000 1.030 43 T CA -0.164 61.941 62.100 0.008 0.000 1.010 43 T CB 0.135 69.011 68.868 0.013 0.000 1.007 43 T HN 0.210 nan 8.240 nan 0.000 0.532 44 N N 0.596 119.294 118.700 -0.003 0.000 2.223 44 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 44 N C 2.041 177.544 175.510 -0.011 0.000 1.016 44 N CA 1.389 54.434 53.050 -0.008 0.000 0.863 44 N CB -0.763 37.720 38.487 -0.006 0.000 0.983 44 N HN 0.793 nan 8.380 nan 0.000 0.429 45 A N 1.165 123.980 122.820 -0.008 0.000 1.874 45 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 45 A C 1.959 179.534 177.584 -0.016 0.000 1.189 45 A CA 0.886 52.917 52.037 -0.010 0.000 0.615 45 A CB -0.427 18.569 19.000 -0.006 0.000 0.830 45 A HN 0.255 nan 8.150 nan 0.000 0.443 46 E N -0.076 120.114 120.200 -0.016 0.000 2.273 46 E HA -0.137 4.212 4.350 -0.000 0.000 0.198 46 E C 1.729 178.307 176.600 -0.036 0.000 1.002 46 E CA 1.285 57.671 56.400 -0.023 0.000 0.828 46 E CB -0.201 29.488 29.700 -0.018 0.000 0.747 46 E HN 0.518 nan 8.360 nan 0.000 0.491 47 V N -0.160 119.732 119.914 -0.037 0.000 2.500 47 V HA -0.123 3.997 4.120 -0.000 0.000 0.243 47 V C 2.023 178.080 176.094 -0.061 0.000 1.039 47 V CA 0.940 63.209 62.300 -0.053 0.000 1.053 47 V CB -0.224 31.572 31.823 -0.046 0.000 0.695 47 V HN 0.191 nan 8.190 nan 0.000 0.463 48 M N 0.823 120.399 119.600 -0.040 0.000 2.156 48 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 48 M C 2.129 178.411 176.300 -0.031 0.000 1.067 48 M CA 1.751 57.033 55.300 -0.031 0.000 1.131 48 M CB -0.716 31.879 32.600 -0.009 0.000 1.368 48 M HN 0.319 nan 8.290 nan 0.000 0.416 49 K N -0.342 120.041 120.400 -0.028 0.000 2.113 49 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 49 K C 0.644 177.222 176.600 -0.036 0.000 1.047 49 K CA 1.770 58.042 56.287 -0.025 0.000 0.928 49 K CB -0.261 32.225 32.500 -0.024 0.000 0.716 49 K HN 0.312 nan 8.250 nan 0.000 0.446 50 V N 0.734 120.613 119.914 -0.058 0.000 3.252 50 V HA 0.165 4.285 4.120 -0.000 0.000 0.350 50 V C 1.048 177.075 176.094 -0.112 0.000 1.329 50 V CA 0.077 62.331 62.300 -0.077 0.000 1.258 50 V CB -0.085 31.680 31.823 -0.096 0.000 1.208 50 V HN 0.268 nan 8.190 nan 0.000 0.462 51 L N 0.880 122.045 121.223 -0.097 0.000 3.217 51 L HA 0.407 4.747 4.340 -0.000 0.000 0.288 51 L C 1.549 178.428 176.870 0.015 0.000 1.202 51 L CA 0.803 55.553 54.840 -0.150 0.000 1.027 51 L CB 0.722 42.663 42.059 -0.195 0.000 1.427 51 L HN 0.578 nan 8.230 nan 0.000 0.600 52 G N 1.636 110.448 108.800 0.020 0.000 2.160 52 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.251 52 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.251 52 G C 0.289 175.223 174.900 0.058 0.000 1.008 52 G CA 0.327 45.458 45.100 0.052 0.000 0.724 52 G HN 0.611 nan 8.290 nan 0.000 0.514 53 N N -1.141 117.584 118.700 0.042 0.000 2.650 53 N HA -0.145 4.594 4.740 -0.000 0.000 0.272 53 N C -1.652 173.896 175.510 0.063 0.000 1.058 53 N CA 1.248 54.323 53.050 0.041 0.000 0.765 53 N CB -0.733 37.769 38.487 0.025 0.000 0.902 53 N HN 0.504 nan 8.380 nan 0.000 0.551 54 P HA 0.267 nan 4.420 nan 0.000 0.323 54 P C 0.175 177.514 177.300 0.065 0.000 1.319 54 P CA 0.016 63.180 63.100 0.108 0.000 0.741 54 P CB 0.678 32.501 31.700 0.205 0.000 1.545 55 K N -0.491 119.940 120.400 0.051 0.000 2.482 55 K HA 0.218 4.538 4.320 -0.000 0.000 0.251 55 K C 1.151 177.768 176.600 0.029 0.000 0.936 55 K CA -0.091 56.215 56.287 0.032 0.000 0.791 55 K CB 1.819 34.330 32.500 0.018 0.000 1.213 55 K HN 0.574 nan 8.250 nan 0.000 0.428 56 S N 2.486 118.201 115.700 0.026 0.000 2.513 56 S HA -0.376 4.094 4.470 -0.000 0.000 0.311 56 S C 1.258 175.868 174.600 0.017 0.000 1.227 56 S CA 2.542 60.755 58.200 0.022 0.000 1.234 56 S CB -0.909 62.299 63.200 0.014 0.000 1.244 56 S HN 0.794 nan 8.310 nan 0.000 0.445 57 D N 3.004 123.409 120.400 0.008 0.000 2.137 57 D HA -0.250 4.389 4.640 -0.000 0.000 0.189 57 D C 2.011 178.307 176.300 -0.007 0.000 0.998 57 D CA 1.800 55.800 54.000 0.000 0.000 0.839 57 D CB -0.921 39.877 40.800 -0.004 0.000 0.962 57 D HN 0.865 nan 8.370 nan 0.000 0.446 58 E N 0.336 120.527 120.200 -0.014 0.000 2.409 58 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 58 E C 1.965 178.540 176.600 -0.042 0.000 1.024 58 E CA 0.355 56.728 56.400 -0.046 0.000 0.861 58 E CB -0.365 29.300 29.700 -0.058 0.000 0.788 58 E HN 0.331 nan 8.360 nan 0.000 0.521 59 M N 0.606 120.219 119.600 0.022 0.000 2.595 59 M HA 0.039 4.519 4.480 -0.000 0.000 0.248 59 M C 1.325 177.665 176.300 0.065 0.000 1.119 59 M CA 0.552 55.904 55.300 0.086 0.000 1.079 59 M CB -0.315 32.340 32.600 0.091 0.000 1.472 59 M HN 0.187 nan 8.290 nan 0.000 0.501 60 N N -0.456 118.256 118.700 0.021 0.000 2.184 60 N HA 0.156 4.896 4.740 -0.000 0.000 0.206 60 N C 1.130 176.638 175.510 -0.003 0.000 1.151 60 N CA -0.030 53.029 53.050 0.015 0.000 0.878 60 N CB 0.915 39.408 38.487 0.010 0.000 1.014 60 N HN 0.257 nan 8.380 nan 0.000 0.512 61 L N -0.217 120.988 121.223 -0.030 0.000 2.519 61 L HA 0.251 4.591 4.340 -0.000 0.000 0.194 61 L C 0.695 177.513 176.870 -0.087 0.000 1.072 61 L CA 0.029 54.840 54.840 -0.050 0.000 0.845 61 L CB -0.297 41.727 42.059 -0.058 0.000 1.138 61 L HN -0.150 nan 8.230 nan 0.000 0.487 62 K N 2.207 122.494 120.400 -0.188 0.000 2.469 62 K HA 0.123 4.443 4.320 -0.000 0.000 0.274 62 K C 0.178 176.695 176.600 -0.137 0.000 0.983 62 K CA 0.492 56.560 56.287 -0.365 0.000 0.974 62 K CB 0.645 32.507 32.500 -1.063 0.000 0.913 62 K HN 0.298 nan 8.250 nan 0.000 0.493 63 T N -0.936 113.593 114.554 -0.040 0.000 2.888 63 T HA 0.759 5.109 4.350 -0.000 0.000 0.288 63 T C -0.243 174.628 174.700 0.285 0.000 1.063 63 T CA -0.986 61.198 62.100 0.141 0.000 1.010 63 T CB 1.304 70.225 68.868 0.089 0.000 1.214 63 T HN 0.385 nan 8.240 nan 0.000 0.533 64 L N 0.036 121.431 121.223 0.286 0.000 2.434 64 L HA 0.650 4.990 4.340 -0.000 0.000 0.260 64 L C -1.023 176.062 176.870 0.358 0.000 0.983 64 L CA -0.989 54.053 54.840 0.338 0.000 0.820 64 L CB 2.537 44.827 42.059 0.384 0.000 1.361 64 L HN 0.720 nan 8.230 nan 0.000 0.410 65 K N 1.384 121.914 120.400 0.217 0.000 2.324 65 K HA 0.300 4.620 4.320 -0.000 0.000 0.253 65 K C 0.187 176.678 176.600 -0.182 0.000 0.932 65 K CA -0.683 55.659 56.287 0.092 0.000 0.799 65 K CB 2.187 34.746 32.500 0.098 0.000 1.154 65 K HN 0.318 nan 8.250 nan 0.000 0.425 66 F N 2.299 121.787 119.950 -0.769 0.000 2.063 66 F HA -0.350 4.177 4.527 -0.000 0.000 0.297 66 F C 2.106 177.775 175.800 -0.218 0.000 1.099 66 F CA 2.072 59.578 58.000 -0.822 0.000 1.220 66 F CB 0.181 38.829 39.000 -0.586 0.000 0.972 66 F HN 0.700 nan 8.300 nan 0.000 0.487 67 E N 0.433 120.771 120.200 0.230 0.000 2.130 67 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 67 E C 2.079 178.719 176.600 0.067 0.000 0.998 67 E CA 1.965 58.480 56.400 0.192 0.000 0.806 67 E CB -0.455 29.320 29.700 0.126 0.000 0.738 67 E HN 0.805 nan 8.360 nan 0.000 0.459 68 Q N -1.717 118.105 119.800 0.037 0.000 2.398 68 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 68 Q C 1.983 177.980 176.000 -0.004 0.000 0.932 68 Q CA 0.520 56.340 55.803 0.029 0.000 0.916 68 Q CB -0.298 28.483 28.738 0.071 0.000 1.024 68 Q HN 0.271 nan 8.270 nan 0.000 0.504 69 F N 1.565 121.374 119.950 -0.235 0.000 2.179 69 F HA 0.033 4.560 4.527 -0.000 0.000 0.292 69 F C 1.742 177.341 175.800 -0.335 0.000 1.089 69 F CA 0.441 58.270 58.000 -0.285 0.000 1.295 69 F CB -0.136 38.622 39.000 -0.403 0.000 1.041 69 F HN 0.072 nan 8.300 nan 0.000 0.487 70 L N 2.324 123.208 121.223 -0.566 0.000 2.021 70 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 70 L C -0.795 175.899 176.870 -0.293 0.000 1.074 70 L CA 2.245 56.781 54.840 -0.507 0.000 0.760 70 L CB -1.819 40.145 42.059 -0.158 0.000 0.889 70 L HN 0.066 nan 8.230 nan 0.000 0.433 71 P HA -0.208 nan 4.420 nan 0.000 0.220 71 P C 1.568 178.773 177.300 -0.158 0.000 1.144 71 P CA 1.913 64.949 63.100 -0.106 0.000 0.800 71 P CB -0.129 31.532 31.700 -0.066 0.000 0.772 72 M N -2.485 116.937 119.600 -0.298 0.000 2.429 72 M HA 0.017 4.497 4.480 -0.000 0.000 0.265 72 M C 2.311 178.411 176.300 -0.334 0.000 1.120 72 M CA 0.999 56.118 55.300 -0.302 0.000 1.173 72 M CB -0.607 31.786 32.600 -0.346 0.000 1.343 72 M HN -0.178 nan 8.290 nan 0.000 0.464 73 M N 1.224 120.475 119.600 -0.582 0.000 2.103 73 M HA -0.277 4.203 4.480 -0.000 0.000 0.255 73 M C 1.960 178.273 176.300 0.021 0.000 1.074 73 M CA 2.346 57.399 55.300 -0.412 0.000 1.090 73 M CB -0.888 31.389 32.600 -0.540 0.000 1.325 73 M HN 0.301 nan 8.290 nan 0.000 0.403 74 Q N -1.146 118.728 119.800 0.123 0.000 1.969 74 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 74 Q C 1.813 177.799 176.000 -0.023 0.000 0.978 74 Q CA 2.378 58.249 55.803 0.114 0.000 0.830 74 Q CB -1.272 27.500 28.738 0.057 0.000 0.896 74 Q HN 0.616 nan 8.270 nan 0.000 0.431 75 T N 0.858 115.381 114.554 -0.052 0.000 2.701 75 T HA -0.270 4.080 4.350 -0.000 0.000 0.265 75 T C 1.820 176.488 174.700 -0.054 0.000 1.032 75 T CA 1.817 63.880 62.100 -0.061 0.000 1.158 75 T CB -0.681 68.145 68.868 -0.071 0.000 0.854 75 T HN 0.186 nan 8.240 nan 0.000 0.463 76 I N 2.189 122.726 120.570 -0.055 0.000 2.130 76 I HA -0.069 4.100 4.170 -0.000 0.000 0.234 76 I C 3.258 179.366 176.117 -0.015 0.000 1.067 76 I CA 1.094 62.371 61.300 -0.039 0.000 1.339 76 I CB -1.406 36.566 38.000 -0.048 0.000 1.073 76 I HN 0.340 nan 8.210 nan 0.000 0.405 77 A N 1.333 124.165 122.820 0.020 0.000 1.968 77 A HA -0.275 4.045 4.320 -0.000 0.000 0.227 77 A C 1.096 178.666 177.584 -0.022 0.000 1.381 77 A CA 2.144 54.206 52.037 0.041 0.000 0.697 77 A CB -1.199 17.840 19.000 0.066 0.000 0.836 77 A HN 0.552 nan 8.150 nan 0.000 0.497 78 K N 1.248 121.614 120.400 -0.056 0.000 2.266 78 K HA 0.506 4.826 4.320 -0.000 0.000 0.274 78 K C -0.610 175.968 176.600 -0.037 0.000 1.090 78 K CA -0.228 56.023 56.287 -0.059 0.000 0.925 78 K CB 0.673 33.124 32.500 -0.081 0.000 1.225 78 K HN 0.423 nan 8.250 nan 0.000 0.458 79 N N 2.059 120.744 118.700 -0.025 0.000 2.577 79 N HA 0.241 4.981 4.740 -0.000 0.000 0.285 79 N C 0.040 175.539 175.510 -0.018 0.000 1.309 79 N CA -0.823 52.215 53.050 -0.019 0.000 0.798 79 N CB 1.362 39.843 38.487 -0.011 0.000 1.463 79 N HN 0.199 nan 8.380 nan 0.000 0.518 80 K N -0.036 120.354 120.400 -0.017 0.000 2.137 80 K HA 0.180 4.500 4.320 -0.000 0.000 0.202 80 K C 0.153 176.742 176.600 -0.018 0.000 1.052 80 K CA 1.119 57.395 56.287 -0.018 0.000 0.961 80 K CB 0.198 32.688 32.500 -0.018 0.000 0.741 80 K HN 0.406 nan 8.250 nan 0.000 0.452 81 D N -1.091 119.300 120.400 -0.016 0.000 2.898 81 D HA 0.377 5.017 4.640 -0.000 0.000 0.266 81 D C -0.896 175.395 176.300 -0.015 0.000 1.173 81 D CA -0.411 53.576 54.000 -0.022 0.000 1.078 81 D CB 1.302 42.083 40.800 -0.031 0.000 1.326 81 D HN -0.118 nan 8.370 nan 0.000 0.622 82 Q N -0.914 118.867 119.800 -0.032 0.000 2.920 82 Q HA 0.377 4.717 4.340 -0.000 0.000 0.255 82 Q C -0.832 175.097 176.000 -0.118 0.000 0.976 82 Q CA -0.350 55.439 55.803 -0.022 0.000 0.862 82 Q CB 0.919 29.664 28.738 0.012 0.000 1.952 82 Q HN 0.595 nan 8.270 nan 0.000 0.489 83 G N 0.134 108.823 108.800 -0.186 0.000 2.588 83 G HA2 0.651 4.610 3.960 -0.000 0.000 0.278 83 G HA3 0.651 4.610 3.960 -0.000 0.000 0.278 83 G C -0.163 174.421 174.900 -0.527 0.000 1.307 83 G CA 0.395 45.002 45.100 -0.823 0.000 1.016 83 G HN 1.174 nan 8.290 nan 0.000 0.503 84 C N -3.484 115.387 119.300 -0.714 0.000 3.276 84 C HA 0.371 4.831 4.460 -0.000 0.000 0.394 84 C C 0.880 175.947 174.990 0.129 0.000 1.065 84 C CA -1.218 57.781 59.018 -0.032 0.000 1.159 84 C CB -0.340 27.386 27.740 -0.023 0.000 1.527 84 C HN 0.771 nan 8.230 nan 0.000 0.571 85 F N 2.281 122.332 119.950 0.168 0.000 2.077 85 F HA -0.288 4.239 4.527 0.000 0.000 0.292 85 F C 2.324 178.175 175.800 0.085 0.000 1.120 85 F CA 3.175 61.269 58.000 0.156 0.000 1.246 85 F CB -0.137 38.928 39.000 0.108 0.000 0.941 85 F HN 0.926 nan 8.300 nan 0.000 0.514 86 E N 0.237 120.619 120.200 0.302 0.000 2.246 86 E HA -0.301 4.049 4.350 -0.000 0.000 0.232 86 E C 1.846 178.463 176.600 0.029 0.000 1.087 86 E CA 2.352 58.842 56.400 0.150 0.000 0.964 86 E CB -0.718 29.032 29.700 0.084 0.000 0.827 86 E HN 0.623 nan 8.360 nan 0.000 0.476 87 D N -2.131 118.244 120.400 -0.042 0.000 2.431 87 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 87 D C 1.947 178.211 176.300 -0.061 0.000 0.980 87 D CA 0.151 54.101 54.000 -0.084 0.000 0.912 87 D CB -0.379 40.338 40.800 -0.137 0.000 1.056 87 D HN 0.106 nan 8.370 nan 0.000 0.494 88 Y N 2.378 122.627 120.300 -0.086 0.000 2.002 88 Y HA -0.278 4.272 4.550 -0.000 0.000 0.268 88 Y C 2.747 178.525 175.900 -0.203 0.000 1.177 88 Y CA 1.268 59.297 58.100 -0.119 0.000 1.111 88 Y CB -1.214 37.183 38.460 -0.105 0.000 0.952 88 Y HN -0.093 nan 8.280 nan 0.000 0.491 89 V N -0.198 119.627 119.914 -0.150 0.000 2.427 89 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 89 V C 2.009 177.905 176.094 -0.331 0.000 1.051 89 V CA 2.302 64.394 62.300 -0.348 0.000 1.048 89 V CB -0.802 30.670 31.823 -0.585 0.000 0.666 89 V HN 0.593 nan 8.190 nan 0.000 0.456 90 E N 1.471 121.549 120.200 -0.203 0.000 2.233 90 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 90 E C 2.030 178.521 176.600 -0.182 0.000 1.004 90 E CA 1.979 58.280 56.400 -0.166 0.000 0.819 90 E CB -0.672 28.971 29.700 -0.094 0.000 0.738 90 E HN 0.694 nan 8.360 nan 0.000 0.478 91 G N 1.116 109.829 108.800 -0.146 0.000 2.411 91 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.213 91 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.213 91 G C 1.699 176.514 174.900 -0.141 0.000 1.166 91 G CA 0.265 45.294 45.100 -0.117 0.000 0.802 91 G HN 0.184 nan 8.290 nan 0.000 0.533 92 L N 0.321 121.454 121.223 -0.151 0.000 2.093 92 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 92 L C 2.781 179.486 176.870 -0.274 0.000 1.085 92 L CA 1.132 55.931 54.840 -0.069 0.000 0.755 92 L CB -0.426 41.550 42.059 -0.139 0.000 0.904 92 L HN 0.243 nan 8.230 nan 0.000 0.435 93 R N 0.543 120.656 120.500 -0.645 0.000 2.355 93 R HA -0.109 4.231 4.340 -0.000 0.000 0.219 93 R C 1.489 177.657 176.300 -0.219 0.000 1.107 93 R CA 0.722 56.496 56.100 -0.542 0.000 1.021 93 R CB -0.155 29.870 30.300 -0.459 0.000 0.852 93 R HN 0.183 nan 8.270 nan 0.000 0.475 94 V N 0.230 119.952 119.914 -0.321 0.000 3.541 94 V HA 0.022 4.141 4.120 -0.000 0.000 0.267 94 V C 0.480 176.263 176.094 -0.520 0.000 1.213 94 V CA 0.860 62.896 62.300 -0.441 0.000 1.149 94 V CB -0.342 31.092 31.823 -0.648 0.000 0.822 94 V HN 0.258 nan 8.190 nan 0.000 0.462 95 F N -0.757 119.191 119.950 -0.003 0.000 2.661 95 F HA 0.344 4.871 4.527 -0.000 0.000 0.306 95 F C 0.927 176.775 175.800 0.079 0.000 1.094 95 F CA -0.939 57.083 58.000 0.036 0.000 1.254 95 F CB 0.214 39.236 39.000 0.036 0.000 1.040 95 F HN 0.047 nan 8.300 nan 0.000 0.562 96 D N 1.684 122.215 120.400 0.218 0.000 2.545 96 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 96 D C 1.606 177.986 176.300 0.134 0.000 1.150 96 D CA 0.278 54.413 54.000 0.225 0.000 1.046 96 D CB 0.174 41.148 40.800 0.290 0.000 1.098 96 D HN 0.174 nan 8.370 nan 0.000 0.502 97 K N 2.102 122.577 120.400 0.125 0.000 2.195 97 K HA -0.302 4.018 4.320 -0.000 0.000 0.216 97 K C -0.184 176.453 176.600 0.061 0.000 1.039 97 K CA 2.071 58.410 56.287 0.085 0.000 0.940 97 K CB 0.099 32.643 32.500 0.073 0.000 0.778 97 K HN 0.459 nan 8.250 nan 0.000 0.475 98 E N -2.239 117.998 120.200 0.060 0.000 3.428 98 E HA 0.248 4.598 4.350 -0.000 0.000 0.286 98 E C -0.107 176.522 176.600 0.048 0.000 1.204 98 E CA 0.098 56.525 56.400 0.046 0.000 1.015 98 E CB 1.103 30.823 29.700 0.034 0.000 1.370 98 E HN 0.353 nan 8.360 nan 0.000 0.391 99 G N 2.017 110.854 108.800 0.061 0.000 2.360 99 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.302 99 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.302 99 G C 0.851 175.786 174.900 0.059 0.000 0.985 99 G CA 1.235 46.375 45.100 0.067 0.000 0.767 99 G HN 0.525 nan 8.290 nan 0.000 0.513 100 N N 0.447 119.176 118.700 0.049 0.000 2.223 100 N HA -0.015 4.725 4.740 -0.000 0.000 0.185 100 N C 2.025 177.531 175.510 -0.007 0.000 1.016 100 N CA 1.828 54.889 53.050 0.020 0.000 0.863 100 N CB -0.383 38.111 38.487 0.012 0.000 0.983 100 N HN 1.505 nan 8.380 nan 0.000 0.429 101 G N 0.151 108.948 108.800 -0.005 0.000 2.179 101 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 101 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 101 G C 0.148 174.766 174.900 -0.470 0.000 0.990 101 G CA 0.498 45.519 45.100 -0.133 0.000 0.646 101 G HN 0.754 nan 8.290 nan 0.000 0.517 102 T N -1.964 112.449 114.554 -0.235 0.000 2.906 102 T HA 0.799 5.149 4.350 -0.000 0.000 0.295 102 T C -0.498 174.196 174.700 -0.010 0.000 1.061 102 T CA -0.220 61.750 62.100 -0.217 0.000 1.000 102 T CB 3.046 71.843 68.868 -0.117 0.000 1.103 102 T HN 1.061 nan 8.240 nan 0.000 0.486 103 V N 2.377 122.322 119.914 0.051 0.000 2.864 103 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 103 V C 0.236 176.371 176.094 0.068 0.000 1.073 103 V CA -1.449 60.928 62.300 0.129 0.000 0.956 103 V CB 1.708 33.670 31.823 0.231 0.000 1.023 103 V HN 1.071 nan 8.190 nan 0.000 0.435 104 M N 1.998 121.633 119.600 0.058 0.000 2.246 104 M HA 0.294 4.774 4.480 -0.000 0.000 0.350 104 M C 1.413 177.723 176.300 0.016 0.000 1.406 104 M CA 0.312 55.628 55.300 0.028 0.000 1.089 104 M CB -0.074 32.537 32.600 0.019 0.000 1.782 104 M HN 0.811 nan 8.290 nan 0.000 0.457 105 G N 2.199 111.006 108.800 0.012 0.000 2.657 105 G HA2 0.027 3.987 3.960 -0.000 0.000 0.210 105 G HA3 0.027 3.987 3.960 -0.000 0.000 0.210 105 G C 1.093 175.987 174.900 -0.011 0.000 1.145 105 G CA 0.828 45.930 45.100 0.004 0.000 0.776 105 G HN 0.903 nan 8.290 nan 0.000 0.540 106 A N -0.596 122.213 122.820 -0.018 0.000 2.013 106 A HA 0.322 4.642 4.320 -0.000 0.000 0.204 106 A C 1.981 179.538 177.584 -0.046 0.000 1.262 106 A CA 0.774 52.789 52.037 -0.037 0.000 0.800 106 A CB 0.090 19.061 19.000 -0.048 0.000 0.909 106 A HN 0.275 nan 8.150 nan 0.000 0.472 107 E N -0.152 120.025 120.200 -0.039 0.000 2.072 107 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 107 E C 1.753 178.288 176.600 -0.108 0.000 0.982 107 E CA 0.647 57.014 56.400 -0.055 0.000 0.803 107 E CB -0.057 29.627 29.700 -0.027 0.000 0.755 107 E HN 0.439 nan 8.360 nan 0.000 0.453 108 I N 1.109 121.632 120.570 -0.079 0.000 2.226 108 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 108 I C 2.409 178.477 176.117 -0.082 0.000 1.100 108 I CA 1.204 62.444 61.300 -0.099 0.000 1.374 108 I CB -0.523 37.461 38.000 -0.027 0.000 1.057 108 I HN 0.081 nan 8.210 nan 0.000 0.413 109 R N -0.867 119.610 120.500 -0.039 0.000 2.193 109 R HA -0.193 4.147 4.340 -0.000 0.000 0.229 109 R C 2.242 178.555 176.300 0.022 0.000 1.110 109 R CA 1.038 57.126 56.100 -0.019 0.000 0.988 109 R CB -0.215 30.078 30.300 -0.012 0.000 0.871 109 R HN 0.538 nan 8.270 nan 0.000 0.458 110 H N -0.699 118.299 119.070 -0.121 0.000 2.281 110 H HA -0.075 4.481 4.556 0.000 0.000 0.310 110 H C 2.068 177.308 175.328 -0.147 0.000 1.052 110 H CA 1.343 57.318 56.048 -0.121 0.000 1.331 110 H CB 0.027 29.712 29.762 -0.130 0.000 1.419 110 H HN -0.076 nan 8.280 nan 0.000 0.518 111 V N 1.783 121.568 119.914 -0.216 0.000 2.257 111 V HA -0.377 3.742 4.120 -0.000 0.000 0.257 111 V C 2.798 178.775 176.094 -0.196 0.000 1.077 111 V CA 2.058 64.168 62.300 -0.316 0.000 1.063 111 V CB -0.719 30.788 31.823 -0.525 0.000 0.664 111 V HN 0.478 nan 8.190 nan 0.000 0.450 112 L N -0.411 120.724 121.223 -0.147 0.000 2.261 112 L HA -0.111 4.228 4.340 -0.000 0.000 0.216 112 L C 1.352 178.173 176.870 -0.082 0.000 1.114 112 L CA 1.440 56.222 54.840 -0.096 0.000 0.777 112 L CB -0.357 41.655 42.059 -0.079 0.000 0.910 112 L HN 0.377 nan 8.230 nan 0.000 0.440 113 V N -1.223 118.636 119.914 -0.092 0.000 2.854 113 V HA 0.162 4.281 4.120 -0.000 0.000 0.366 113 V C 0.555 176.583 176.094 -0.111 0.000 1.322 113 V CA 0.399 62.656 62.300 -0.073 0.000 1.243 113 V CB 0.223 32.026 31.823 -0.033 0.000 1.337 113 V HN 0.388 nan 8.190 nan 0.000 0.585 114 T N -2.468 111.994 114.554 -0.153 0.000 3.416 114 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 114 T C -0.358 174.263 174.700 -0.132 0.000 0.874 114 T CA -0.091 61.900 62.100 -0.183 0.000 0.901 114 T CB 0.299 68.941 68.868 -0.377 0.000 1.215 114 T HN 0.101 nan 8.240 nan 0.000 0.677 115 L N 1.235 122.400 121.223 -0.097 0.000 2.393 115 L HA 0.808 5.148 4.340 -0.000 0.000 0.260 115 L C 1.165 178.016 176.870 -0.033 0.000 1.002 115 L CA 0.244 55.052 54.840 -0.054 0.000 0.818 115 L CB 1.224 43.261 42.059 -0.037 0.000 1.369 115 L HN 0.329 nan 8.230 nan 0.000 0.412 116 G N 0.931 109.721 108.800 -0.017 0.000 2.602 116 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.317 116 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.317 116 G C 0.054 174.946 174.900 -0.014 0.000 1.327 116 G CA 0.047 45.141 45.100 -0.009 0.000 0.971 116 G HN 0.669 nan 8.290 nan 0.000 0.540 117 E N 2.383 122.578 120.200 -0.009 0.000 2.574 117 E HA 0.052 4.402 4.350 -0.000 0.000 0.306 117 E C 0.610 177.198 176.600 -0.019 0.000 1.166 117 E CA 0.450 56.843 56.400 -0.011 0.000 1.263 117 E CB -0.545 29.151 29.700 -0.006 0.000 1.078 117 E HN 0.443 nan 8.360 nan 0.000 0.481 118 K N 1.861 122.246 120.400 -0.024 0.000 2.511 118 K HA -0.084 4.236 4.320 -0.000 0.000 0.277 118 K C 0.884 177.468 176.600 -0.027 0.000 1.025 118 K CA 0.595 56.863 56.287 -0.032 0.000 1.112 118 K CB 0.306 32.786 32.500 -0.033 0.000 0.859 118 K HN 0.245 nan 8.250 nan 0.000 0.485 119 M N 1.160 120.740 119.600 -0.032 0.000 2.116 119 M HA 0.123 4.603 4.480 -0.000 0.000 0.235 119 M C 0.974 177.260 176.300 -0.023 0.000 1.193 119 M CA -0.351 54.932 55.300 -0.028 0.000 0.959 119 M CB 0.888 33.467 32.600 -0.034 0.000 1.313 119 M HN 0.729 nan 8.290 nan 0.000 0.530 120 T N -1.715 112.827 114.554 -0.019 0.000 2.950 120 T HA 0.226 4.576 4.350 -0.000 0.000 0.288 120 T C 1.058 175.750 174.700 -0.013 0.000 1.035 120 T CA -0.775 61.317 62.100 -0.014 0.000 1.028 120 T CB 1.253 70.114 68.868 -0.010 0.000 1.109 120 T HN 0.695 nan 8.240 nan 0.000 0.514 121 E N 1.636 121.831 120.200 -0.008 0.000 2.097 121 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 121 E C 1.408 178.002 176.600 -0.009 0.000 1.000 121 E CA 1.471 57.868 56.400 -0.005 0.000 0.804 121 E CB -0.311 29.388 29.700 -0.001 0.000 0.740 121 E HN 0.829 nan 8.360 nan 0.000 0.454 122 E N 1.235 121.429 120.200 -0.009 0.000 2.046 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 122 E C 2.133 178.725 176.600 -0.014 0.000 0.982 122 E CA 0.623 57.018 56.400 -0.009 0.000 0.800 122 E CB -0.204 29.492 29.700 -0.007 0.000 0.756 122 E HN 0.436 nan 8.360 nan 0.000 0.449 123 E N 0.668 120.859 120.200 -0.015 0.000 2.035 123 E HA -0.220 4.129 4.350 -0.000 0.000 0.204 123 E C 2.374 178.957 176.600 -0.029 0.000 1.025 123 E CA 2.396 58.784 56.400 -0.021 0.000 0.835 123 E CB -0.253 29.434 29.700 -0.022 0.000 0.764 123 E HN 0.202 nan 8.360 nan 0.000 0.457 124 V N -0.253 119.642 119.914 -0.031 0.000 2.332 124 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 124 V C 2.184 178.257 176.094 -0.036 0.000 1.055 124 V CA 2.090 64.366 62.300 -0.039 0.000 1.038 124 V CB -0.740 31.062 31.823 -0.035 0.000 0.651 124 V HN 0.099 nan 8.190 nan 0.000 0.450 125 E N 1.062 121.247 120.200 -0.024 0.000 2.021 125 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 125 E C 2.347 178.936 176.600 -0.019 0.000 1.015 125 E CA 2.291 58.680 56.400 -0.017 0.000 0.824 125 E CB -0.670 29.024 29.700 -0.010 0.000 0.762 125 E HN 0.759 nan 8.360 nan 0.000 0.454 126 Q N -0.659 119.130 119.800 -0.018 0.000 2.248 126 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 126 Q C 2.129 178.109 176.000 -0.033 0.000 0.984 126 Q CA 1.228 57.021 55.803 -0.016 0.000 0.875 126 Q CB -0.166 28.564 28.738 -0.014 0.000 0.910 126 Q HN 0.257 nan 8.270 nan 0.000 0.433 127 L N -0.319 120.870 121.223 -0.058 0.000 2.004 127 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 127 L C 2.245 179.002 176.870 -0.188 0.000 1.089 127 L CA 1.401 56.177 54.840 -0.106 0.000 0.756 127 L CB -0.680 41.317 42.059 -0.103 0.000 0.900 127 L HN 0.124 nan 8.230 nan 0.000 0.440 128 V N -0.918 118.902 119.914 -0.157 0.000 2.407 128 V HA 0.033 4.152 4.120 -0.000 0.000 0.248 128 V C 1.546 177.606 176.094 -0.057 0.000 1.055 128 V CA 0.472 62.667 62.300 -0.175 0.000 1.049 128 V CB -2.352 29.427 31.823 -0.072 0.000 0.662 128 V HN 0.480 nan 8.190 nan 0.000 0.455 129 A N 1.277 124.095 122.820 -0.004 0.000 2.573 129 A HA 0.329 4.649 4.320 -0.000 0.000 0.266 129 A C 1.605 179.293 177.584 0.173 0.000 1.007 129 A CA 1.118 53.191 52.037 0.060 0.000 0.878 129 A CB -1.422 17.597 19.000 0.032 0.000 0.886 129 A HN 2.271 nan 8.150 nan 0.000 0.507 130 G N 1.973 110.877 108.800 0.172 0.000 2.144 130 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 130 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 130 G C 0.196 175.176 174.900 0.133 0.000 0.988 130 G CA 0.735 45.929 45.100 0.155 0.000 0.659 130 G HN 1.161 nan 8.290 nan 0.000 0.522 131 H N 0.339 119.408 119.070 -0.003 0.000 3.233 131 H HA 0.249 4.805 4.556 -0.000 0.000 0.263 131 H C 0.771 176.095 175.328 -0.007 0.000 1.168 131 H CA 0.314 56.360 56.048 -0.003 0.000 1.159 131 H CB 0.528 30.290 29.762 0.001 0.000 1.593 131 H HN 0.632 nan 8.280 nan 0.000 0.580 132 E N 2.214 122.477 120.200 0.104 0.000 2.283 132 E HA 0.136 4.486 4.350 -0.000 0.000 0.278 132 E C -0.283 176.330 176.600 0.023 0.000 1.027 132 E CA -0.352 56.078 56.400 0.051 0.000 0.843 132 E CB 1.715 31.438 29.700 0.038 0.000 1.062 132 E HN 0.320 nan 8.360 nan 0.000 0.401 133 D N 1.729 122.135 120.400 0.009 0.000 2.430 133 D HA -0.013 4.627 4.640 -0.000 0.000 0.285 133 D C 0.935 177.234 176.300 -0.001 0.000 1.210 133 D CA -0.412 53.587 54.000 -0.002 0.000 1.080 133 D CB -0.246 40.549 40.800 -0.008 0.000 1.134 133 D HN 0.260 nan 8.370 nan 0.000 0.562 134 S N -0.738 114.959 115.700 -0.005 0.000 2.383 134 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 134 S C 1.071 175.670 174.600 -0.002 0.000 1.030 134 S CA 1.399 59.597 58.200 -0.004 0.000 1.002 134 S CB -1.052 62.145 63.200 -0.005 0.000 0.829 134 S HN 0.643 nan 8.310 nan 0.000 0.467 135 N N 1.375 120.074 118.700 -0.002 0.000 2.322 135 N HA 0.416 5.155 4.740 -0.000 0.000 0.216 135 N C 0.779 176.290 175.510 0.001 0.000 1.144 135 N CA 0.187 53.237 53.050 -0.000 0.000 0.830 135 N CB 0.172 38.659 38.487 -0.001 0.000 1.034 135 N HN 0.453 nan 8.380 nan 0.000 0.484 136 G N 0.412 109.214 108.800 0.003 0.000 2.283 136 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 136 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 136 G C -0.153 174.753 174.900 0.010 0.000 1.029 136 G CA -0.113 44.992 45.100 0.007 0.000 0.840 136 G HN 0.474 nan 8.290 nan 0.000 0.505 137 C N 0.368 119.673 119.300 0.008 0.000 2.295 137 C HA 0.720 5.180 4.460 -0.000 0.000 0.331 137 C C 0.944 175.939 174.990 0.008 0.000 1.280 137 C CA -1.052 57.969 59.018 0.006 0.000 1.746 137 C CB 0.375 28.113 27.740 -0.004 0.000 2.328 137 C HN 0.443 nan 8.230 nan 0.000 0.521 138 I N 3.270 123.848 120.570 0.013 0.000 2.498 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.301 138 I C 0.271 176.366 176.117 -0.036 0.000 0.984 138 I CA -0.085 61.231 61.300 0.026 0.000 1.204 138 I CB 1.068 39.098 38.000 0.051 0.000 1.362 138 I HN 0.711 nan 8.210 nan 0.000 0.471 139 N N 4.969 123.640 118.700 -0.048 0.000 2.546 139 N HA 0.093 4.833 4.740 -0.000 0.000 0.238 139 N C 0.672 176.108 175.510 -0.123 0.000 0.984 139 N CA -0.425 52.514 53.050 -0.185 0.000 0.935 139 N CB 0.780 39.191 38.487 -0.125 0.000 1.122 139 N HN 0.558 nan 8.380 nan 0.000 0.510 140 Y N 3.135 123.459 120.300 0.040 0.000 2.040 140 Y HA -0.229 4.321 4.550 -0.001 0.000 0.275 140 Y C 1.821 177.721 175.900 -0.000 0.000 1.171 140 Y CA 1.152 59.255 58.100 0.006 0.000 1.123 140 Y CB -0.961 37.490 38.460 -0.015 0.000 0.963 140 Y HN 0.419 nan 8.280 nan 0.000 0.493 141 E N 0.375 120.815 120.200 0.400 0.000 2.217 141 E HA -0.293 4.056 4.350 -0.000 0.000 0.219 141 E C 1.868 178.673 176.600 0.341 0.000 1.070 141 E CA 2.077 58.683 56.400 0.343 0.000 0.889 141 E CB -0.353 29.558 29.700 0.352 0.000 0.768 141 E HN 0.636 nan 8.360 nan 0.000 0.465 142 E N 0.585 120.916 120.200 0.218 0.000 2.014 142 E HA -0.078 4.271 4.350 -0.000 0.000 0.190 142 E C 2.315 179.029 176.600 0.190 0.000 0.980 142 E CA 0.276 56.796 56.400 0.200 0.000 0.807 142 E CB -0.741 29.041 29.700 0.136 0.000 0.770 142 E HN 0.185 nan 8.360 nan 0.000 0.451 143 L N 1.019 122.338 121.223 0.160 0.000 2.103 143 L HA -0.223 4.117 4.340 -0.000 0.000 0.215 143 L C 2.268 179.169 176.870 0.051 0.000 1.080 143 L CA 1.397 56.290 54.840 0.088 0.000 0.764 143 L CB -0.447 41.630 42.059 0.029 0.000 0.890 143 L HN -0.056 nan 8.230 nan 0.000 0.435 144 V N 0.227 120.182 119.914 0.067 0.000 2.220 144 V HA -0.357 3.763 4.120 -0.000 0.000 0.246 144 V C 2.717 178.883 176.094 0.121 0.000 1.049 144 V CA 2.521 64.828 62.300 0.012 0.000 1.003 144 V CB -0.576 31.178 31.823 -0.115 0.000 0.634 144 V HN 0.543 nan 8.190 nan 0.000 0.444 145 R N -0.586 120.080 120.500 0.278 0.000 2.103 145 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 145 R C 2.319 178.709 176.300 0.150 0.000 1.142 145 R CA 1.944 58.205 56.100 0.268 0.000 0.960 145 R CB -0.597 29.867 30.300 0.274 0.000 0.858 145 R HN 0.486 nan 8.270 nan 0.000 0.439 146 M N 1.408 121.085 119.600 0.130 0.000 2.115 146 M HA -0.193 4.286 4.480 -0.000 0.000 0.258 146 M C 2.246 178.580 176.300 0.058 0.000 1.071 146 M CA 2.253 57.614 55.300 0.102 0.000 1.100 146 M CB -0.242 32.433 32.600 0.124 0.000 1.292 146 M HN 0.096 nan 8.290 nan 0.000 0.415 147 V N -0.216 119.708 119.914 0.016 0.000 2.490 147 V HA -0.233 3.886 4.120 -0.000 0.000 0.250 147 V C 2.352 178.453 176.094 0.012 0.000 1.061 147 V CA 1.122 63.414 62.300 -0.013 0.000 1.064 147 V CB -1.372 30.407 31.823 -0.073 0.000 0.670 147 V HN 0.358 nan 8.190 nan 0.000 0.461 148 L N 0.648 121.895 121.223 0.041 0.000 1.909 148 L HA -0.022 4.318 4.340 -0.000 0.000 0.216 148 L C 2.760 179.681 176.870 0.084 0.000 1.097 148 L CA 2.278 57.167 54.840 0.081 0.000 0.777 148 L CB -1.209 40.941 42.059 0.152 0.000 0.887 148 L HN 0.212 nan 8.230 nan 0.000 0.432 149 S N -0.473 115.284 115.700 0.096 0.000 2.444 149 S HA -0.121 4.349 4.470 -0.000 0.000 0.244 149 S C 1.007 175.644 174.600 0.063 0.000 1.025 149 S CA 0.757 59.003 58.200 0.076 0.000 0.995 149 S CB -0.907 62.336 63.200 0.071 0.000 0.781 149 S HN 0.597 nan 8.310 nan 0.000 0.496 150 G N 0.000 108.836 108.800 0.060 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.130 45.100 0.050 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925