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 2gl0_1_C DATA FIRST_RESID 6 DATA SEQUENCE IKFELIDVPI PQGTNVIIGQ AHFIKTVEDL YEALVTSVPG VKFGIAFCEA DATA SEQUENCE SGKRLVRHEA NDEELRNLAI DLCKKIAAGH VFVIYIRNAW PINVLNAIKN DATA SEQUENCE VPEVVRIFAA TANPLKVIVA EVEPERRGVV GVVDGHSPLG VETEKDREER DATA SEQUENCE KKFLREVVKY KL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 175.882 176.117 -0.392 0.000 1.063 6 I CA 0.000 61.119 61.300 -0.302 0.000 1.566 6 I CB 0.000 37.789 38.000 -0.351 0.000 1.214 7 K N 4.939 125.125 120.400 -0.357 0.000 2.156 7 K HA 0.695 4.996 4.320 -0.031 0.000 0.271 7 K C -1.561 174.779 176.600 -0.435 0.000 0.995 7 K CA -0.366 55.746 56.287 -0.293 0.000 0.890 7 K CB 1.716 34.143 32.500 -0.122 0.000 1.073 7 K HN 0.217 nan 8.250 nan 0.000 0.454 8 F N 1.153 121.090 119.950 -0.023 0.000 2.404 8 F HA 0.325 4.833 4.527 -0.032 0.000 0.339 8 F C 0.350 176.132 175.800 -0.029 0.000 1.105 8 F CA -0.492 57.491 58.000 -0.029 0.000 1.087 8 F CB 1.698 40.681 39.000 -0.029 0.000 1.143 8 F HN 0.642 nan 8.300 nan 0.000 0.491 9 E N 2.718 122.988 120.200 0.118 0.000 2.275 9 E HA 0.446 4.778 4.350 -0.031 0.000 0.270 9 E C -1.922 174.701 176.600 0.038 0.000 0.882 9 E CA -0.965 55.465 56.400 0.050 0.000 0.758 9 E CB 1.908 31.612 29.700 0.008 0.000 1.195 9 E HN 0.448 nan 8.360 nan 0.000 0.419 10 L N 5.324 126.561 121.223 0.024 0.000 2.265 10 L HA 0.427 4.748 4.340 -0.031 0.000 0.289 10 L C -1.054 175.816 176.870 0.001 0.000 1.033 10 L CA -0.465 54.379 54.840 0.007 0.000 0.814 10 L CB 1.039 43.100 42.059 0.003 0.000 1.203 10 L HN 0.511 nan 8.230 nan 0.000 0.423 11 I N 3.568 124.135 120.570 -0.006 0.000 2.336 11 I HA 0.245 4.397 4.170 -0.031 0.000 0.292 11 I C -0.042 176.078 176.117 0.005 0.000 0.991 11 I CA -0.452 60.848 61.300 0.000 0.000 1.227 11 I CB 1.458 39.457 38.000 -0.002 0.000 1.366 11 I HN 0.508 nan 8.210 nan 0.000 0.466 12 D N 5.351 125.760 120.400 0.015 0.000 2.304 12 D HA 0.362 4.983 4.640 -0.031 0.000 0.250 12 D C -0.936 175.391 176.300 0.046 0.000 1.107 12 D CA -0.122 53.892 54.000 0.024 0.000 0.885 12 D CB 1.125 41.940 40.800 0.025 0.000 1.192 12 D HN 0.209 nan 8.370 nan 0.000 0.436 13 V N 5.917 125.866 119.914 0.057 0.000 2.333 13 V HA 0.327 4.428 4.120 -0.031 0.000 0.274 13 V C -1.972 174.200 176.094 0.130 0.000 1.028 13 V CA -1.652 60.707 62.300 0.098 0.000 0.851 13 V CB 1.187 33.056 31.823 0.077 0.000 1.000 13 V HN 0.641 nan 8.190 nan 0.000 0.456 14 P HA 0.192 nan 4.420 nan 0.000 0.259 14 P C -0.447 176.993 177.300 0.235 0.000 1.211 14 P CA 0.442 63.629 63.100 0.145 0.000 0.810 14 P CB -0.021 31.728 31.700 0.083 0.000 0.815 15 I N 5.443 126.125 120.570 0.185 0.000 2.460 15 I HA 0.250 4.402 4.170 -0.031 0.000 0.277 15 I C -2.015 174.188 176.117 0.143 0.000 1.057 15 I CA -2.366 59.067 61.300 0.221 0.000 1.179 15 I CB 0.905 39.017 38.000 0.187 0.000 1.329 15 I HN 0.067 nan 8.210 nan 0.000 0.478 16 P HA -0.104 nan 4.420 nan 0.000 0.264 16 P C -0.021 177.325 177.300 0.076 0.000 1.179 16 P CA 0.107 63.247 63.100 0.066 0.000 0.763 16 P CB 0.442 32.162 31.700 0.033 0.000 0.806 17 Q N 1.887 121.722 119.800 0.058 0.000 2.269 17 Q HA 0.122 4.444 4.340 -0.031 0.000 0.300 17 Q C 1.158 177.185 176.000 0.045 0.000 1.070 17 Q CA 1.230 57.066 55.803 0.056 0.000 0.957 17 Q CB -0.540 28.224 28.738 0.044 0.000 1.131 17 Q HN 0.827 nan 8.270 nan 0.000 0.377 18 G N 2.539 111.366 108.800 0.046 0.000 2.217 18 G HA2 -0.301 3.641 3.960 -0.031 0.000 0.246 18 G HA3 -0.301 3.641 3.960 -0.031 0.000 0.246 18 G C 0.166 175.068 174.900 0.004 0.000 0.990 18 G CA 0.330 45.432 45.100 0.003 0.000 0.627 18 G HN 0.918 nan 8.290 nan 0.000 0.522 19 T N -0.950 113.645 114.554 0.069 0.000 2.922 19 T HA 0.668 5.000 4.350 -0.031 0.000 0.285 19 T C -0.024 174.755 174.700 0.131 0.000 1.005 19 T CA 0.060 62.233 62.100 0.121 0.000 1.061 19 T CB 2.032 71.048 68.868 0.248 0.000 1.007 19 T HN 0.275 nan 8.240 nan 0.000 0.502 20 N N -0.089 118.683 118.700 0.120 0.000 2.402 20 N HA 0.698 5.419 4.740 -0.031 0.000 0.294 20 N C -1.522 173.994 175.510 0.009 0.000 1.203 20 N CA -0.734 52.383 53.050 0.111 0.000 0.838 20 N CB 2.139 40.718 38.487 0.152 0.000 1.306 20 N HN 0.627 nan 8.380 nan 0.000 0.510 21 V N 1.357 121.225 119.914 -0.077 0.000 2.876 21 V HA 0.652 4.753 4.120 -0.031 0.000 0.312 21 V C -1.433 174.596 176.094 -0.109 0.000 1.085 21 V CA -0.496 61.635 62.300 -0.282 0.000 0.945 21 V CB 1.347 32.846 31.823 -0.540 0.000 1.017 21 V HN 0.539 nan 8.190 nan 0.000 0.428 22 I N 6.418 126.938 120.570 -0.084 0.000 2.569 22 I HA 0.555 4.707 4.170 -0.031 0.000 0.290 22 I C -1.081 175.059 176.117 0.039 0.000 1.088 22 I CA -0.370 60.945 61.300 0.025 0.000 1.047 22 I CB 2.165 40.226 38.000 0.101 0.000 1.237 22 I HN 0.436 nan 8.210 nan 0.000 0.421 23 I N 4.749 125.319 120.570 -0.001 0.000 2.512 23 I HA 0.703 4.855 4.170 -0.031 0.000 0.287 23 I C 0.111 176.095 176.117 -0.221 0.000 1.069 23 I CA -0.145 61.113 61.300 -0.070 0.000 1.056 23 I CB 2.071 40.078 38.000 0.012 0.000 1.229 23 I HN 0.725 nan 8.210 nan 0.000 0.429 24 G N 4.301 112.576 108.800 -0.875 0.000 2.911 24 G HA2 0.534 4.476 3.960 -0.031 0.000 0.299 24 G HA3 0.534 4.476 3.960 -0.031 0.000 0.299 24 G C -1.969 172.449 174.900 -0.804 0.000 1.283 24 G CA -0.367 44.162 45.100 -0.952 0.000 0.805 24 G HN 0.455 nan 8.290 nan 0.000 0.548 25 Q N -0.924 118.561 119.800 -0.525 0.000 2.365 25 Q HA 0.694 5.016 4.340 -0.031 0.000 0.269 25 Q C -0.377 175.789 176.000 0.277 0.000 1.061 25 Q CA -0.574 55.234 55.803 0.009 0.000 0.816 25 Q CB 2.092 30.868 28.738 0.064 0.000 1.325 25 Q HN 0.927 nan 8.270 nan 0.000 0.446 26 A N 2.121 125.218 122.820 0.460 0.000 4.015 26 A HA 0.807 5.109 4.320 -0.031 0.000 0.233 26 A C -1.608 176.122 177.584 0.242 0.000 0.909 26 A CA -0.219 52.049 52.037 0.386 0.000 0.683 26 A CB 1.322 20.515 19.000 0.322 0.000 1.540 26 A HN 0.932 nan 8.150 nan 0.000 0.809 27 H N -2.130 116.872 119.070 -0.113 0.000 3.024 27 H HA 0.522 5.058 4.556 -0.033 0.000 0.324 27 H C -0.933 174.393 175.328 -0.005 0.000 1.347 27 H CA -0.456 55.327 56.048 -0.441 0.000 1.182 27 H CB 0.190 29.820 29.762 -0.220 0.000 1.889 27 H HN 2.069 nan 8.280 nan 0.000 0.528 28 F N 1.604 121.452 119.950 -0.171 0.000 2.135 28 F HA -0.220 4.287 4.527 -0.033 0.000 0.500 28 F C 0.376 176.107 175.800 -0.115 0.000 1.270 28 F CA 0.020 57.935 58.000 -0.141 0.000 1.604 28 F CB -0.710 38.024 39.000 -0.445 0.000 2.638 28 F HN 0.720 nan 8.300 nan 0.000 0.715 29 I N 4.341 124.682 120.570 -0.382 0.000 2.381 29 I HA -0.261 3.891 4.170 -0.031 0.000 0.255 29 I C 2.418 178.112 176.117 -0.706 0.000 1.140 29 I CA 2.480 63.558 61.300 -0.371 0.000 1.404 29 I CB -0.562 37.319 38.000 -0.199 0.000 1.075 29 I HN 0.619 nan 8.210 nan 0.000 0.433 30 K N -0.590 119.069 120.400 -1.236 0.000 2.283 30 K HA -0.153 4.149 4.320 -0.031 0.000 0.202 30 K C 1.889 178.146 176.600 -0.572 0.000 1.048 30 K CA 1.474 57.274 56.287 -0.812 0.000 0.948 30 K CB -0.109 31.946 32.500 -0.742 0.000 0.742 30 K HN 0.348 nan 8.250 nan 0.000 0.458 31 T N 0.521 114.638 114.554 -0.728 0.000 2.653 31 T HA -0.231 4.100 4.350 -0.031 0.000 0.267 31 T C 1.660 176.014 174.700 -0.576 0.000 1.037 31 T CA 1.776 63.415 62.100 -0.767 0.000 1.159 31 T CB -0.439 67.593 68.868 -1.392 0.000 0.859 31 T HN 0.106 nan 8.240 nan 0.000 0.449 32 V N 1.063 120.679 119.914 -0.497 0.000 2.407 32 V HA -0.152 3.950 4.120 -0.031 0.000 0.248 32 V C 2.413 178.433 176.094 -0.122 0.000 1.055 32 V CA 1.842 64.012 62.300 -0.216 0.000 1.049 32 V CB -0.386 31.399 31.823 -0.062 0.000 0.662 32 V HN 0.563 nan 8.190 nan 0.000 0.455 33 E N -0.744 119.358 120.200 -0.164 0.000 2.076 33 E HA -0.171 4.160 4.350 -0.031 0.000 0.190 33 E C 1.912 178.484 176.600 -0.046 0.000 0.979 33 E CA 1.304 57.648 56.400 -0.092 0.000 0.807 33 E CB -0.198 29.425 29.700 -0.129 0.000 0.761 33 E HN 0.591 nan 8.360 nan 0.000 0.454 34 D N 1.238 121.555 120.400 -0.138 0.000 2.117 34 D HA -0.124 4.497 4.640 -0.031 0.000 0.197 34 D C 2.135 178.338 176.300 -0.162 0.000 0.987 34 D CA 0.772 54.688 54.000 -0.140 0.000 0.829 34 D CB -0.253 40.438 40.800 -0.182 0.000 0.961 34 D HN 0.110 nan 8.370 nan 0.000 0.460 35 L N -0.190 120.897 121.223 -0.226 0.000 2.079 35 L HA -0.216 4.106 4.340 -0.031 0.000 0.210 35 L C 2.456 179.205 176.870 -0.202 0.000 1.081 35 L CA 1.087 55.773 54.840 -0.257 0.000 0.752 35 L CB -0.515 41.331 42.059 -0.355 0.000 0.896 35 L HN 0.112 nan 8.230 nan 0.000 0.433 36 Y N 1.154 121.342 120.300 -0.187 0.000 2.163 36 Y HA -0.242 4.293 4.550 -0.025 0.000 0.288 36 Y C 2.457 178.252 175.900 -0.174 0.000 1.136 36 Y CA 1.689 59.712 58.100 -0.129 0.000 1.147 36 Y CB -0.201 38.296 38.460 0.060 0.000 0.987 36 Y HN 0.171 nan 8.280 nan 0.000 0.509 37 E N 0.395 120.614 120.200 0.032 0.000 2.077 37 E HA -0.217 4.115 4.350 -0.031 0.000 0.193 37 E C 2.402 178.889 176.600 -0.187 0.000 0.989 37 E CA 0.970 57.334 56.400 -0.060 0.000 0.800 37 E CB -0.386 29.335 29.700 0.035 0.000 0.746 37 E HN 0.603 nan 8.360 nan 0.000 0.452 38 A N 1.399 124.098 122.820 -0.201 0.000 1.883 38 A HA -0.198 4.104 4.320 -0.031 0.000 0.217 38 A C 2.224 179.643 177.584 -0.276 0.000 1.186 38 A CA 1.298 53.212 52.037 -0.206 0.000 0.624 38 A CB -0.677 18.203 19.000 -0.199 0.000 0.822 38 A HN 0.120 nan 8.150 nan 0.000 0.444 39 L N -1.270 119.683 121.223 -0.449 0.000 2.005 39 L HA -0.094 4.228 4.340 -0.031 0.000 0.207 39 L C 2.462 179.035 176.870 -0.495 0.000 1.072 39 L CA 1.186 55.667 54.840 -0.597 0.000 0.744 39 L CB -0.528 40.842 42.059 -1.148 0.000 0.895 39 L HN 0.280 nan 8.230 nan 0.000 0.433 40 V N -0.245 119.341 119.914 -0.548 0.000 2.970 40 V HA -0.164 3.937 4.120 -0.031 0.000 0.260 40 V C 2.227 178.227 176.094 -0.156 0.000 1.100 40 V CA 2.046 64.171 62.300 -0.291 0.000 1.122 40 V CB -0.370 31.237 31.823 -0.361 0.000 0.721 40 V HN 0.731 nan 8.190 nan 0.000 0.483 41 T N -4.735 109.724 114.554 -0.158 0.000 3.069 41 T HA 0.131 4.462 4.350 -0.031 0.000 0.252 41 T C 1.671 176.323 174.700 -0.080 0.000 1.053 41 T CA 0.809 62.854 62.100 -0.092 0.000 0.964 41 T CB 0.503 69.327 68.868 -0.073 0.000 1.005 41 T HN 0.308 nan 8.240 nan 0.000 0.532 42 S N 0.538 116.177 115.700 -0.101 0.000 2.387 42 S HA 0.308 4.760 4.470 -0.031 0.000 0.221 42 S C 0.452 175.026 174.600 -0.044 0.000 1.041 42 S CA 0.150 58.306 58.200 -0.074 0.000 0.959 42 S CB 0.191 63.334 63.200 -0.095 0.000 0.843 42 S HN 0.409 nan 8.310 nan 0.000 0.488 43 V N 2.344 122.233 119.914 -0.043 0.000 2.567 43 V HA 0.270 4.372 4.120 -0.031 0.000 0.298 43 V C -2.093 173.994 176.094 -0.012 0.000 1.047 43 V CA -1.346 60.944 62.300 -0.017 0.000 0.880 43 V CB 1.764 33.580 31.823 -0.012 0.000 1.009 43 V HN 0.111 nan 8.190 nan 0.000 0.429 44 P HA -0.123 nan 4.420 nan 0.000 0.217 44 P C 1.409 178.715 177.300 0.010 0.000 1.151 44 P CA 1.591 64.692 63.100 0.002 0.000 0.849 44 P CB 0.314 32.017 31.700 0.004 0.000 0.787 45 G N -1.269 107.536 108.800 0.008 0.000 3.088 45 G HA2 0.048 3.989 3.960 -0.031 0.000 0.217 45 G HA3 0.048 3.989 3.960 -0.031 0.000 0.217 45 G C 0.226 175.138 174.900 0.019 0.000 1.159 45 G CA -0.105 45.000 45.100 0.008 0.000 0.760 45 G HN 0.263 nan 8.290 nan 0.000 0.550 46 V N 1.634 121.572 119.914 0.039 0.000 2.599 46 V HA 0.205 4.307 4.120 -0.031 0.000 0.300 46 V C -0.299 175.877 176.094 0.136 0.000 1.034 46 V CA -0.031 62.316 62.300 0.079 0.000 1.115 46 V CB 0.745 32.617 31.823 0.083 0.000 0.934 46 V HN 0.126 nan 8.190 nan 0.000 0.485 47 K N 7.591 128.049 120.400 0.096 0.000 2.182 47 K HA 0.584 4.885 4.320 -0.031 0.000 0.262 47 K C -0.811 175.881 176.600 0.152 0.000 0.957 47 K CA -0.153 56.160 56.287 0.043 0.000 0.842 47 K CB 1.943 34.430 32.500 -0.022 0.000 1.099 47 K HN 0.646 nan 8.250 nan 0.000 0.438 48 F N -2.164 117.802 119.950 0.026 0.000 2.686 48 F HA 0.721 5.237 4.527 -0.017 0.000 0.311 48 F C -0.602 175.257 175.800 0.098 0.000 1.128 48 F CA -1.228 56.809 58.000 0.063 0.000 0.946 48 F CB 1.537 40.558 39.000 0.034 0.000 1.336 48 F HN 0.471 nan 8.300 nan 0.000 0.457 49 G N 0.803 109.796 108.800 0.321 0.000 2.638 49 G HA2 0.663 4.605 3.960 -0.031 0.000 0.302 49 G HA3 0.663 4.605 3.960 -0.031 0.000 0.302 49 G C -2.487 172.675 174.900 0.437 0.000 1.365 49 G CA -0.985 44.285 45.100 0.282 0.000 0.987 49 G HN 1.035 nan 8.290 nan 0.000 0.495 50 I N 0.851 121.677 120.570 0.426 0.000 2.582 50 I HA 0.896 5.048 4.170 -0.031 0.000 0.292 50 I C -0.416 175.901 176.117 0.335 0.000 1.066 50 I CA -1.002 60.515 61.300 0.362 0.000 1.053 50 I CB 1.973 40.148 38.000 0.291 0.000 1.241 50 I HN 0.884 nan 8.210 nan 0.000 0.421 51 A N 6.213 129.236 122.820 0.338 0.000 2.475 51 A HA 0.841 5.143 4.320 -0.031 0.000 0.301 51 A C -1.876 175.961 177.584 0.421 0.000 1.059 51 A CA -0.455 51.789 52.037 0.345 0.000 0.710 51 A CB 1.048 20.213 19.000 0.275 0.000 1.288 51 A HN 0.805 nan 8.150 nan 0.000 0.408 52 F N 1.310 121.381 119.950 0.202 0.000 2.565 52 F HA 0.573 5.083 4.527 -0.029 0.000 0.313 52 F C -0.779 175.131 175.800 0.183 0.000 1.091 52 F CA -1.067 57.056 58.000 0.206 0.000 0.915 52 F CB 1.748 40.832 39.000 0.140 0.000 1.208 52 F HN 0.536 nan 8.300 nan 0.000 0.453 53 C N 5.416 124.469 119.300 -0.412 0.000 2.135 53 C HA 0.241 4.682 4.460 -0.031 0.000 0.345 53 C C 0.323 174.919 174.990 -0.657 0.000 1.067 53 C CA -0.693 58.112 59.018 -0.354 0.000 1.517 53 C CB -1.241 26.402 27.740 -0.162 0.000 1.923 53 C HN 0.786 nan 8.230 nan 0.000 0.466 54 E N 1.755 121.662 120.200 -0.489 0.000 2.585 54 E HA 0.067 4.399 4.350 -0.031 0.000 0.252 54 E C 0.823 177.345 176.600 -0.130 0.000 0.981 54 E CA 0.118 56.383 56.400 -0.225 0.000 0.943 54 E CB 0.521 30.216 29.700 -0.008 0.000 0.923 54 E HN 0.834 nan 8.360 nan 0.000 0.486 55 A N 3.799 126.555 122.820 -0.108 0.000 2.348 55 A HA 0.126 4.427 4.320 -0.031 0.000 0.224 55 A C 0.163 177.687 177.584 -0.100 0.000 1.227 55 A CA 0.403 52.327 52.037 -0.189 0.000 0.885 55 A CB 0.296 18.982 19.000 -0.525 0.000 0.933 55 A HN 0.546 nan 8.150 nan 0.000 0.506 56 S N -3.116 112.574 115.700 -0.016 0.000 2.697 56 S HA 0.778 5.230 4.470 -0.031 0.000 0.289 56 S C 0.599 175.219 174.600 0.034 0.000 1.149 56 S CA -0.051 58.157 58.200 0.014 0.000 0.850 56 S CB 1.009 64.237 63.200 0.047 0.000 1.151 56 S HN 1.933 nan 8.310 nan 0.000 0.491 57 G N 1.699 110.519 108.800 0.034 0.000 2.527 57 G HA2 -0.309 3.633 3.960 -0.031 0.000 0.268 57 G HA3 -0.309 3.633 3.960 -0.031 0.000 0.268 57 G C 0.449 175.366 174.900 0.028 0.000 1.175 57 G CA 0.612 45.735 45.100 0.039 0.000 0.962 57 G HN 0.889 nan 8.290 nan 0.000 0.560 58 K N 0.741 121.161 120.400 0.032 0.000 2.293 58 K HA -0.021 4.281 4.320 -0.031 0.000 0.204 58 K C 1.441 178.052 176.600 0.018 0.000 1.045 58 K CA 1.412 57.714 56.287 0.025 0.000 0.933 58 K CB -0.335 32.183 32.500 0.030 0.000 0.736 58 K HN 0.608 nan 8.250 nan 0.000 0.463 59 R N -0.106 120.403 120.500 0.015 0.000 3.251 59 R HA -0.192 4.129 4.340 -0.031 0.000 0.249 59 R C -0.930 175.369 176.300 -0.001 0.000 0.949 59 R CA 0.302 56.400 56.100 -0.004 0.000 0.645 59 R CB -2.080 28.211 30.300 -0.015 0.000 1.065 59 R HN 0.148 nan 8.270 nan 0.000 0.452 60 L N -0.428 120.804 121.223 0.015 0.000 2.334 60 L HA 0.470 4.792 4.340 -0.031 0.000 0.270 60 L C 0.723 177.619 176.870 0.043 0.000 1.018 60 L CA -1.370 53.489 54.840 0.032 0.000 0.811 60 L CB 1.576 43.665 42.059 0.049 0.000 1.271 60 L HN -0.172 nan 8.230 nan 0.000 0.443 61 V N 3.251 123.208 119.914 0.072 0.000 2.421 61 V HA 0.110 4.212 4.120 -0.031 0.000 0.271 61 V C 0.296 176.532 176.094 0.236 0.000 1.031 61 V CA -0.355 62.020 62.300 0.124 0.000 1.032 61 V CB -0.210 31.678 31.823 0.108 0.000 1.009 61 V HN 0.573 nan 8.190 nan 0.000 0.477 62 R N 4.617 125.256 120.500 0.232 0.000 2.349 62 R HA 0.546 4.867 4.340 -0.031 0.000 0.299 62 R C -0.282 176.181 176.300 0.270 0.000 1.027 62 R CA -0.428 55.789 56.100 0.195 0.000 0.958 62 R CB 1.134 31.539 30.300 0.176 0.000 1.047 62 R HN 1.019 nan 8.270 nan 0.000 0.468 63 H N -1.591 117.543 119.070 0.107 0.000 2.928 63 H HA 0.673 5.210 4.556 -0.032 0.000 0.371 63 H C -0.808 174.574 175.328 0.089 0.000 1.186 63 H CA -1.028 55.091 56.048 0.118 0.000 1.134 63 H CB 2.048 31.873 29.762 0.104 0.000 1.824 63 H HN 0.235 nan 8.280 nan 0.000 0.554 64 E N 0.275 120.601 120.200 0.209 0.000 2.366 64 E HA 0.753 5.085 4.350 -0.031 0.000 0.278 64 E C -1.214 175.549 176.600 0.273 0.000 0.923 64 E CA -0.790 55.713 56.400 0.171 0.000 0.761 64 E CB 2.760 32.588 29.700 0.213 0.000 1.231 64 E HN 0.922 nan 8.360 nan 0.000 0.443 65 A N 1.637 124.538 122.820 0.135 0.000 2.564 65 A HA 0.588 4.889 4.320 -0.031 0.000 0.291 65 A C -0.905 176.517 177.584 -0.270 0.000 1.102 65 A CA -0.562 51.402 52.037 -0.123 0.000 0.660 65 A CB 1.063 20.047 19.000 -0.026 0.000 1.283 65 A HN 0.616 nan 8.150 nan 0.000 0.430 66 N N 0.426 118.819 118.700 -0.511 0.000 2.232 66 N HA 0.171 4.893 4.740 -0.031 0.000 0.240 66 N C -1.174 174.206 175.510 -0.217 0.000 1.307 66 N CA 0.240 53.109 53.050 -0.302 0.000 0.859 66 N CB 1.192 39.486 38.487 -0.323 0.000 1.260 66 N HN 0.592 nan 8.380 nan 0.000 0.501 67 D N 0.524 120.808 120.400 -0.193 0.000 2.764 67 D HA 0.106 4.728 4.640 -0.031 0.000 0.227 67 D C -0.007 176.246 176.300 -0.078 0.000 1.347 67 D CA -0.123 53.809 54.000 -0.113 0.000 0.953 67 D CB 1.829 42.568 40.800 -0.102 0.000 1.476 67 D HN -0.187 nan 8.370 nan 0.000 0.585 68 E N 2.033 122.199 120.200 -0.057 0.000 2.077 68 E HA -0.177 4.154 4.350 -0.031 0.000 0.193 68 E C 1.368 177.935 176.600 -0.054 0.000 0.989 68 E CA 0.804 57.178 56.400 -0.044 0.000 0.800 68 E CB 0.175 29.855 29.700 -0.034 0.000 0.746 68 E HN 0.686 nan 8.360 nan 0.000 0.452 69 E N 0.798 120.961 120.200 -0.060 0.000 2.038 69 E HA -0.166 4.165 4.350 -0.031 0.000 0.195 69 E C 2.260 178.795 176.600 -0.109 0.000 1.000 69 E CA 0.843 57.196 56.400 -0.079 0.000 0.803 69 E CB -0.084 29.574 29.700 -0.069 0.000 0.750 69 E HN 0.222 nan 8.360 nan 0.000 0.448 70 L N 0.317 121.491 121.223 -0.082 0.000 2.141 70 L HA -0.112 4.210 4.340 -0.031 0.000 0.209 70 L C 2.986 179.843 176.870 -0.021 0.000 1.094 70 L CA 0.944 55.746 54.840 -0.063 0.000 0.763 70 L CB -0.524 41.548 42.059 0.021 0.000 0.908 70 L HN 0.149 nan 8.230 nan 0.000 0.437 71 R N 0.548 121.038 120.500 -0.017 0.000 2.091 71 R HA -0.182 4.140 4.340 -0.031 0.000 0.238 71 R C 1.961 178.243 176.300 -0.029 0.000 1.136 71 R CA 1.686 57.797 56.100 0.018 0.000 0.959 71 R CB -0.086 30.223 30.300 0.016 0.000 0.856 71 R HN 0.405 nan 8.270 nan 0.000 0.437 72 N N 0.431 119.084 118.700 -0.078 0.000 2.354 72 N HA -0.067 4.654 4.740 -0.031 0.000 0.179 72 N C 1.841 177.281 175.510 -0.117 0.000 1.021 72 N CA 0.651 53.639 53.050 -0.102 0.000 0.887 72 N CB 0.029 38.458 38.487 -0.097 0.000 0.974 72 N HN 0.259 nan 8.380 nan 0.000 0.437 73 L N 0.851 121.950 121.223 -0.207 0.000 2.046 73 L HA -0.127 4.195 4.340 -0.031 0.000 0.208 73 L C 2.423 179.216 176.870 -0.128 0.000 1.077 73 L CA 1.018 55.619 54.840 -0.398 0.000 0.747 73 L CB -0.452 40.997 42.059 -1.016 0.000 0.896 73 L HN 0.087 nan 8.230 nan 0.000 0.432 74 A N 0.696 123.566 122.820 0.083 0.000 1.849 74 A HA -0.251 4.051 4.320 -0.031 0.000 0.217 74 A C 2.143 179.832 177.584 0.175 0.000 1.202 74 A CA 1.965 54.182 52.037 0.301 0.000 0.629 74 A CB -0.899 18.280 19.000 0.299 0.000 0.834 74 A HN 0.350 nan 8.150 nan 0.000 0.447 75 I N -0.156 120.452 120.570 0.063 0.000 2.194 75 I HA -0.297 3.854 4.170 -0.031 0.000 0.246 75 I C 2.001 178.130 176.117 0.020 0.000 1.093 75 I CA 1.765 63.068 61.300 0.005 0.000 1.355 75 I CB -0.697 37.219 38.000 -0.141 0.000 1.046 75 I HN 0.295 nan 8.210 nan 0.000 0.413 76 D N 0.758 121.163 120.400 0.009 0.000 2.084 76 D HA -0.176 4.445 4.640 -0.031 0.000 0.194 76 D C 2.002 178.335 176.300 0.055 0.000 0.990 76 D CA 1.117 55.124 54.000 0.012 0.000 0.826 76 D CB -0.370 40.419 40.800 -0.019 0.000 0.971 76 D HN 0.129 nan 8.370 nan 0.000 0.453 77 L N 0.384 121.674 121.223 0.113 0.000 2.083 77 L HA -0.136 4.186 4.340 -0.031 0.000 0.209 77 L C 2.139 179.067 176.870 0.098 0.000 1.083 77 L CA 1.321 56.241 54.840 0.134 0.000 0.752 77 L CB -0.390 41.811 42.059 0.237 0.000 0.899 77 L HN 0.109 nan 8.230 nan 0.000 0.433 78 C N -0.622 118.742 119.300 0.107 0.000 2.413 78 C HA -0.177 4.265 4.460 -0.031 0.000 0.277 78 C C 2.664 177.680 174.990 0.044 0.000 1.265 78 C CA 0.915 59.982 59.018 0.082 0.000 1.752 78 C CB -0.896 26.905 27.740 0.101 0.000 1.998 78 C HN 0.472 nan 8.230 nan 0.000 0.489 79 K N 0.240 120.661 120.400 0.036 0.000 2.296 79 K HA -0.054 4.248 4.320 -0.031 0.000 0.200 79 K C 2.052 178.659 176.600 0.011 0.000 1.048 79 K CA 0.869 57.166 56.287 0.017 0.000 0.966 79 K CB 0.010 32.516 32.500 0.009 0.000 0.754 79 K HN 0.523 nan 8.250 nan 0.000 0.466 80 K N 0.579 120.990 120.400 0.018 0.000 2.044 80 K HA 0.067 4.369 4.320 -0.031 0.000 0.204 80 K C 2.038 178.639 176.600 0.003 0.000 1.045 80 K CA 0.717 57.011 56.287 0.012 0.000 0.951 80 K CB 0.036 32.549 32.500 0.022 0.000 0.738 80 K HN -0.003 nan 8.250 nan 0.000 0.443 81 I N 1.436 122.009 120.570 0.005 0.000 2.163 81 I HA -0.239 3.913 4.170 -0.031 0.000 0.243 81 I C 0.809 176.915 176.117 -0.018 0.000 1.085 81 I CA 0.908 62.200 61.300 -0.014 0.000 1.347 81 I CB -0.408 37.583 38.000 -0.014 0.000 1.044 81 I HN 0.223 nan 8.210 nan 0.000 0.408 82 A N 1.000 123.816 122.820 -0.008 0.000 2.466 82 A HA -0.032 4.269 4.320 -0.031 0.000 0.295 82 A C 0.306 177.875 177.584 -0.026 0.000 1.465 82 A CA 0.682 52.710 52.037 -0.015 0.000 0.744 82 A CB -1.860 17.131 19.000 -0.017 0.000 1.098 82 A HN 0.638 nan 8.150 nan 0.000 0.402 83 A N 0.219 123.026 122.820 -0.022 0.000 2.374 83 A HA 0.778 5.079 4.320 -0.031 0.000 0.305 83 A C 0.697 178.269 177.584 -0.020 0.000 1.053 83 A CA 0.243 52.266 52.037 -0.024 0.000 0.726 83 A CB 0.804 19.791 19.000 -0.022 0.000 1.229 83 A HN 2.216 nan 8.150 nan 0.000 0.431 84 G N 0.747 109.518 108.800 -0.049 0.000 2.150 84 G HA2 0.345 4.287 3.960 -0.031 0.000 0.250 84 G HA3 0.345 4.287 3.960 -0.031 0.000 0.250 84 G C 0.440 175.352 174.900 0.020 0.000 1.179 84 G CA 1.277 46.314 45.100 -0.104 0.000 0.934 84 G HN 1.319 nan 8.290 nan 0.000 0.453 85 H N -1.226 117.798 119.070 -0.076 0.000 3.434 85 H HA -0.202 4.337 4.556 -0.029 0.000 0.191 85 H C 0.358 175.823 175.328 0.229 0.000 1.037 85 H CA 0.103 56.181 56.048 0.049 0.000 1.187 85 H CB -1.323 28.572 29.762 0.222 0.000 1.080 85 H HN 0.465 nan 8.280 nan 0.000 0.338 86 V N 2.267 122.325 119.914 0.240 0.000 2.583 86 V HA 0.275 4.377 4.120 -0.031 0.000 0.287 86 V C 0.301 176.590 176.094 0.325 0.000 1.051 86 V CA 0.312 62.747 62.300 0.225 0.000 1.010 86 V CB 0.527 32.427 31.823 0.128 0.000 0.988 86 V HN 0.299 nan 8.190 nan 0.000 0.478 87 F N 3.829 123.964 119.950 0.308 0.000 2.561 87 F HA 0.927 5.430 4.527 -0.039 0.000 0.321 87 F C -0.816 175.108 175.800 0.207 0.000 1.065 87 F CA -1.329 56.849 58.000 0.298 0.000 0.934 87 F CB 1.596 40.789 39.000 0.323 0.000 1.215 87 F HN 0.171 nan 8.300 nan 0.000 0.471 88 V N 3.976 124.162 119.914 0.454 0.000 2.709 88 V HA 0.558 4.659 4.120 -0.031 0.000 0.308 88 V C -0.434 175.862 176.094 0.335 0.000 1.062 88 V CA -0.790 61.686 62.300 0.293 0.000 0.901 88 V CB 1.934 33.891 31.823 0.223 0.000 1.003 88 V HN 0.800 nan 8.190 nan 0.000 0.425 89 I N 3.824 124.531 120.570 0.229 0.000 2.533 89 I HA 0.504 4.655 4.170 -0.031 0.000 0.290 89 I C -1.566 174.607 176.117 0.094 0.000 1.056 89 I CA -0.648 60.785 61.300 0.222 0.000 1.057 89 I CB 2.329 40.438 38.000 0.181 0.000 1.240 89 I HN 0.504 nan 8.210 nan 0.000 0.423 90 Y N 6.153 126.562 120.300 0.180 0.000 2.364 90 Y HA 0.643 5.178 4.550 -0.026 0.000 0.340 90 Y C -0.062 175.927 175.900 0.149 0.000 0.975 90 Y CA -0.797 57.386 58.100 0.139 0.000 1.089 90 Y CB 2.010 40.534 38.460 0.107 0.000 1.192 90 Y HN 0.342 nan 8.280 nan 0.000 0.454 91 I N 1.318 122.036 120.570 0.245 0.000 2.499 91 I HA 0.696 4.848 4.170 -0.031 0.000 0.288 91 I C -1.051 175.116 176.117 0.083 0.000 1.048 91 I CA -1.058 60.341 61.300 0.165 0.000 1.062 91 I CB 1.954 40.013 38.000 0.099 0.000 1.238 91 I HN 0.431 nan 8.210 nan 0.000 0.426 92 R N 3.973 124.505 120.500 0.053 0.000 2.668 92 R HA 0.473 4.794 4.340 -0.031 0.000 0.279 92 R C -0.093 176.164 176.300 -0.072 0.000 0.976 92 R CA -0.901 55.183 56.100 -0.028 0.000 0.978 92 R CB 1.021 31.314 30.300 -0.011 0.000 1.133 92 R HN 0.814 nan 8.270 nan 0.000 0.484 93 N N -1.401 117.203 118.700 -0.161 0.000 2.828 93 N HA -0.205 4.517 4.740 -0.031 0.000 0.248 93 N C -1.083 174.325 175.510 -0.170 0.000 1.044 93 N CA 1.572 54.526 53.050 -0.160 0.000 0.851 93 N CB -0.789 37.655 38.487 -0.072 0.000 1.136 93 N HN 0.751 nan 8.380 nan 0.000 0.572 94 A N -1.214 121.476 122.820 -0.217 0.000 2.556 94 A HA 0.746 5.047 4.320 -0.031 0.000 0.294 94 A C -1.220 176.213 177.584 -0.252 0.000 1.091 94 A CA -0.717 51.209 52.037 -0.185 0.000 0.704 94 A CB 1.099 20.071 19.000 -0.046 0.000 1.300 94 A HN 0.170 nan 8.150 nan 0.000 0.406 95 W N 0.569 121.897 121.300 0.047 0.000 2.516 95 W HA 0.503 5.135 4.660 -0.047 0.000 0.343 95 W C -1.871 174.661 176.519 0.022 0.000 1.094 95 W CA -1.807 55.567 57.345 0.049 0.000 1.250 95 W CB 1.337 30.834 29.460 0.061 0.000 1.308 95 W HN 0.529 nan 8.180 nan 0.000 0.588 96 P HA -0.290 nan 4.420 nan 0.000 0.216 96 P C 1.520 178.884 177.300 0.107 0.000 1.157 96 P CA 2.195 65.393 63.100 0.162 0.000 0.880 96 P CB -0.120 31.661 31.700 0.135 0.000 0.791 97 I N -3.484 117.143 120.570 0.094 0.000 2.502 97 I HA -0.258 3.894 4.170 -0.031 0.000 0.258 97 I C 1.403 177.530 176.117 0.016 0.000 1.172 97 I CA 1.824 63.131 61.300 0.011 0.000 1.430 97 I CB -0.854 37.090 38.000 -0.094 0.000 1.086 97 I HN -0.107 nan 8.210 nan 0.000 0.440 98 N N 1.266 120.015 118.700 0.081 0.000 2.331 98 N HA -0.063 4.658 4.740 -0.031 0.000 0.180 98 N C 1.786 177.302 175.510 0.011 0.000 1.019 98 N CA 1.970 55.054 53.050 0.057 0.000 0.881 98 N CB 0.132 38.679 38.487 0.101 0.000 0.972 98 N HN 0.655 nan 8.380 nan 0.000 0.435 99 V N -3.566 116.353 119.914 0.008 0.000 3.539 99 V HA 0.217 4.319 4.120 -0.031 0.000 0.262 99 V C 1.918 177.996 176.094 -0.026 0.000 1.381 99 V CA -0.044 62.239 62.300 -0.029 0.000 1.060 99 V CB -0.241 31.550 31.823 -0.053 0.000 0.842 99 V HN -0.115 nan 8.190 nan 0.000 0.445 100 L N 2.468 123.689 121.223 -0.003 0.000 1.990 100 L HA -0.095 4.227 4.340 -0.031 0.000 0.213 100 L C 2.404 179.267 176.870 -0.011 0.000 1.072 100 L CA 2.242 57.084 54.840 0.003 0.000 0.755 100 L CB -1.437 40.630 42.059 0.012 0.000 0.889 100 L HN 0.400 nan 8.230 nan 0.000 0.432 101 N N -0.294 118.395 118.700 -0.020 0.000 2.104 101 N HA -0.153 4.569 4.740 -0.031 0.000 0.190 101 N C 1.828 177.318 175.510 -0.032 0.000 1.024 101 N CA 1.555 54.591 53.050 -0.024 0.000 0.853 101 N CB -0.511 37.960 38.487 -0.026 0.000 1.008 101 N HN 0.440 nan 8.380 nan 0.000 0.424 102 A N 1.070 123.864 122.820 -0.043 0.000 1.892 102 A HA -0.139 4.162 4.320 -0.031 0.000 0.218 102 A C 2.321 179.863 177.584 -0.070 0.000 1.188 102 A CA 1.239 53.241 52.037 -0.059 0.000 0.631 102 A CB -0.827 18.127 19.000 -0.076 0.000 0.822 102 A HN 0.269 nan 8.150 nan 0.000 0.447 103 I N -0.645 119.884 120.570 -0.068 0.000 2.286 103 I HA -0.276 3.876 4.170 -0.031 0.000 0.248 103 I C 2.418 178.513 176.117 -0.037 0.000 1.115 103 I CA 1.599 62.854 61.300 -0.075 0.000 1.392 103 I CB -0.265 37.711 38.000 -0.039 0.000 1.065 103 I HN 0.290 nan 8.210 nan 0.000 0.418 104 K N 0.456 120.849 120.400 -0.013 0.000 2.113 104 K HA -0.166 4.136 4.320 -0.031 0.000 0.208 104 K C 1.337 177.929 176.600 -0.012 0.000 1.047 104 K CA 1.275 57.560 56.287 -0.003 0.000 0.928 104 K CB -0.180 32.316 32.500 -0.007 0.000 0.716 104 K HN 0.309 nan 8.250 nan 0.000 0.446 105 N N 0.568 119.252 118.700 -0.026 0.000 2.235 105 N HA 0.034 4.755 4.740 -0.031 0.000 0.209 105 N C -0.847 174.642 175.510 -0.035 0.000 1.122 105 N CA 0.092 53.127 53.050 -0.025 0.000 0.845 105 N CB 0.798 39.269 38.487 -0.028 0.000 1.004 105 N HN -0.116 nan 8.380 nan 0.000 0.499 106 V N 2.714 122.597 119.914 -0.052 0.000 2.470 106 V HA 0.081 4.183 4.120 -0.031 0.000 0.276 106 V C -1.257 174.815 176.094 -0.038 0.000 1.040 106 V CA -1.011 61.245 62.300 -0.073 0.000 1.008 106 V CB 1.645 33.384 31.823 -0.140 0.000 0.990 106 V HN 0.025 nan 8.190 nan 0.000 0.477 107 P HA -0.138 nan 4.420 nan 0.000 0.218 107 P C 1.100 178.454 177.300 0.089 0.000 1.146 107 P CA 0.955 64.073 63.100 0.030 0.000 0.813 107 P CB 0.386 32.103 31.700 0.030 0.000 0.778 108 E N -1.260 118.954 120.200 0.024 0.000 2.216 108 E HA -0.012 4.320 4.350 -0.031 0.000 0.192 108 E C 0.358 177.061 176.600 0.173 0.000 0.988 108 E CA 0.212 56.635 56.400 0.038 0.000 0.834 108 E CB -0.377 29.187 29.700 -0.227 0.000 0.772 108 E HN 0.005 nan 8.360 nan 0.000 0.479 109 V N 2.257 122.212 119.914 0.068 0.000 2.485 109 V HA -0.054 4.048 4.120 -0.031 0.000 0.287 109 V C 1.394 177.560 176.094 0.119 0.000 1.022 109 V CA 0.267 62.646 62.300 0.131 0.000 1.067 109 V CB 1.033 32.903 31.823 0.079 0.000 0.967 109 V HN 0.170 nan 8.190 nan 0.000 0.479 110 V N 3.063 123.050 119.914 0.122 0.000 3.085 110 V HA 0.399 4.500 4.120 -0.031 0.000 0.245 110 V C 0.746 176.824 176.094 -0.027 0.000 1.114 110 V CA 0.337 62.659 62.300 0.036 0.000 1.108 110 V CB -0.186 31.648 31.823 0.018 0.000 0.798 110 V HN 0.804 nan 8.190 nan 0.000 0.471 111 R N -0.433 120.014 120.500 -0.089 0.000 2.680 111 R HA 0.742 5.064 4.340 -0.031 0.000 0.269 111 R C -1.636 174.463 176.300 -0.335 0.000 1.026 111 R CA -0.665 55.291 56.100 -0.240 0.000 0.889 111 R CB 2.370 32.381 30.300 -0.482 0.000 1.241 111 R HN 0.200 nan 8.270 nan 0.000 0.463 112 I N 2.019 122.404 120.570 -0.307 0.000 2.378 112 I HA 0.288 4.439 4.170 -0.031 0.000 0.291 112 I C -0.007 175.927 176.117 -0.306 0.000 0.992 112 I CA -0.444 60.680 61.300 -0.294 0.000 1.154 112 I CB 1.200 39.158 38.000 -0.068 0.000 1.315 112 I HN 0.578 nan 8.210 nan 0.000 0.448 113 F N 3.927 123.826 119.950 -0.085 0.000 2.374 113 F HA 0.423 4.935 4.527 -0.024 0.000 0.291 113 F C 1.176 176.950 175.800 -0.042 0.000 1.084 113 F CA 0.053 58.017 58.000 -0.060 0.000 1.413 113 F CB 0.076 39.033 39.000 -0.072 0.000 1.099 113 F HN 0.483 nan 8.300 nan 0.000 0.534 114 A N -0.317 122.579 122.820 0.126 0.000 2.574 114 A HA 0.848 5.149 4.320 -0.031 0.000 0.297 114 A C -1.516 176.096 177.584 0.047 0.000 1.062 114 A CA -0.272 51.809 52.037 0.073 0.000 0.686 114 A CB 0.909 19.945 19.000 0.061 0.000 1.285 114 A HN 0.204 nan 8.150 nan 0.000 0.403 115 A N 0.887 123.733 122.820 0.044 0.000 2.446 115 A HA 0.882 5.184 4.320 -0.031 0.000 0.282 115 A C -0.475 177.144 177.584 0.058 0.000 1.102 115 A CA 0.162 52.228 52.037 0.048 0.000 0.737 115 A CB 1.260 20.292 19.000 0.053 0.000 1.212 115 A HN 1.951 nan 8.150 nan 0.000 0.434 116 T N 0.187 114.778 114.554 0.063 0.000 2.717 116 T HA 0.566 4.897 4.350 -0.031 0.000 0.315 116 T C -0.333 174.422 174.700 0.092 0.000 1.746 116 T CA 0.614 62.760 62.100 0.078 0.000 1.001 116 T CB 1.170 70.073 68.868 0.058 0.000 1.673 116 T HN 1.786 nan 8.240 nan 0.000 0.498 117 A N 1.819 124.708 122.820 0.116 0.000 2.628 117 A HA 0.438 4.740 4.320 -0.031 0.000 0.267 117 A C 0.353 178.006 177.584 0.114 0.000 1.159 117 A CA -0.181 51.935 52.037 0.131 0.000 0.972 117 A CB 0.058 19.170 19.000 0.186 0.000 1.211 117 A HN 0.586 nan 8.150 nan 0.000 0.576 118 N N 1.538 120.297 118.700 0.098 0.000 2.467 118 N HA 0.331 5.053 4.740 -0.031 0.000 0.262 118 N C -2.832 172.736 175.510 0.097 0.000 1.234 118 N CA -1.473 51.636 53.050 0.098 0.000 0.952 118 N CB -0.126 38.418 38.487 0.096 0.000 1.158 118 N HN -0.003 nan 8.380 nan 0.000 0.463 119 P HA -0.058 nan 4.420 nan 0.000 0.259 119 P C -0.703 176.633 177.300 0.060 0.000 1.163 119 P CA 0.423 63.587 63.100 0.106 0.000 0.760 119 P CB 0.288 32.100 31.700 0.186 0.000 0.762 120 L N 4.093 125.339 121.223 0.038 0.000 2.482 120 L HA 0.547 4.869 4.340 -0.031 0.000 0.263 120 L C -1.373 175.499 176.870 0.002 0.000 0.957 120 L CA -0.566 54.283 54.840 0.015 0.000 0.836 120 L CB 1.930 44.005 42.059 0.026 0.000 1.324 120 L HN 0.060 nan 8.230 nan 0.000 0.406 121 K N 3.757 124.145 120.400 -0.020 0.000 2.318 121 K HA 0.723 5.024 4.320 -0.031 0.000 0.249 121 K C -1.328 175.249 176.600 -0.037 0.000 0.942 121 K CA -0.707 55.566 56.287 -0.024 0.000 0.808 121 K CB 2.542 35.021 32.500 -0.034 0.000 1.189 121 K HN 0.417 nan 8.250 nan 0.000 0.428 122 V N 3.429 123.317 119.914 -0.043 0.000 2.427 122 V HA 0.441 4.543 4.120 -0.031 0.000 0.286 122 V C 0.278 176.332 176.094 -0.066 0.000 1.034 122 V CA -0.893 61.360 62.300 -0.078 0.000 0.893 122 V CB 1.194 32.963 31.823 -0.091 0.000 0.982 122 V HN 0.548 nan 8.190 nan 0.000 0.452 123 I N 4.919 125.441 120.570 -0.080 0.000 2.315 123 I HA 0.445 4.596 4.170 -0.031 0.000 0.291 123 I C -0.423 175.674 176.117 -0.033 0.000 1.006 123 I CA -0.485 60.796 61.300 -0.031 0.000 1.265 123 I CB 1.403 39.389 38.000 -0.023 0.000 1.387 123 I HN 0.247 nan 8.210 nan 0.000 0.475 124 V N 5.481 125.400 119.914 0.008 0.000 2.555 124 V HA 0.626 4.727 4.120 -0.031 0.000 0.302 124 V C 0.250 176.358 176.094 0.024 0.000 1.038 124 V CA -0.615 61.674 62.300 -0.018 0.000 0.887 124 V CB 1.837 33.634 31.823 -0.043 0.000 0.991 124 V HN 0.849 nan 8.190 nan 0.000 0.434 125 A N 3.585 126.394 122.820 -0.018 0.000 2.274 125 A HA 0.626 4.927 4.320 -0.031 0.000 0.309 125 A C -0.117 177.372 177.584 -0.158 0.000 1.226 125 A CA -0.423 51.518 52.037 -0.160 0.000 0.853 125 A CB 0.449 19.348 19.000 -0.168 0.000 1.146 125 A HN 0.869 nan 8.150 nan 0.000 0.518 126 E N 2.418 122.501 120.200 -0.194 0.000 2.109 126 E HA 0.356 4.688 4.350 -0.031 0.000 0.278 126 E C 0.553 177.050 176.600 -0.171 0.000 0.954 126 E CA -0.439 55.876 56.400 -0.143 0.000 0.779 126 E CB 1.171 30.808 29.700 -0.105 0.000 1.093 126 E HN 0.610 nan 8.360 nan 0.000 0.401 127 V N 1.170 121.006 119.914 -0.130 0.000 3.471 127 V HA 0.350 4.451 4.120 -0.031 0.000 0.258 127 V C 0.359 176.403 176.094 -0.082 0.000 1.192 127 V CA 0.475 62.705 62.300 -0.116 0.000 1.116 127 V CB 0.032 31.799 31.823 -0.093 0.000 0.792 127 V HN 0.629 nan 8.190 nan 0.000 0.459 128 E N 0.345 120.503 120.200 -0.070 0.000 2.390 128 E HA 0.453 4.784 4.350 -0.031 0.000 0.280 128 E C -3.070 173.500 176.600 -0.049 0.000 0.992 128 E CA -2.122 54.247 56.400 -0.052 0.000 0.790 128 E CB 2.605 32.279 29.700 -0.042 0.000 1.248 128 E HN 0.100 nan 8.360 nan 0.000 0.447 129 P HA -0.001 nan 4.420 nan 0.000 0.268 129 P C -0.745 176.535 177.300 -0.034 0.000 1.205 129 P CA 0.751 63.830 63.100 -0.036 0.000 0.771 129 P CB 0.522 32.205 31.700 -0.029 0.000 0.858 130 E N -0.376 119.804 120.200 -0.034 0.000 3.916 130 E HA -0.221 4.111 4.350 -0.031 0.000 0.331 130 E C -0.160 176.416 176.600 -0.039 0.000 0.729 130 E CA 0.741 57.120 56.400 -0.034 0.000 1.222 130 E CB -1.181 28.502 29.700 -0.028 0.000 1.633 130 E HN 0.622 nan 8.360 nan 0.000 0.437 131 R N 0.743 121.217 120.500 -0.043 0.000 2.415 131 R HA 0.467 4.789 4.340 -0.031 0.000 0.292 131 R C -0.413 175.856 176.300 -0.052 0.000 1.295 131 R CA -0.280 55.792 56.100 -0.046 0.000 1.137 131 R CB 1.188 31.464 30.300 -0.041 0.000 1.135 131 R HN -0.031 nan 8.270 nan 0.000 0.560 132 R N 0.332 120.803 120.500 -0.049 0.000 2.750 132 R HA 0.700 5.022 4.340 -0.031 0.000 0.281 132 R C -0.420 175.857 176.300 -0.038 0.000 0.972 132 R CA -0.830 55.239 56.100 -0.051 0.000 0.912 132 R CB 2.492 32.762 30.300 -0.050 0.000 1.187 132 R HN 0.581 nan 8.270 nan 0.000 0.464 133 G N 0.442 109.219 108.800 -0.039 0.000 2.690 133 G HA2 0.442 4.383 3.960 -0.031 0.000 0.293 133 G HA3 0.442 4.383 3.960 -0.031 0.000 0.293 133 G C -1.317 173.548 174.900 -0.058 0.000 1.399 133 G CA -0.563 44.524 45.100 -0.021 0.000 0.890 133 G HN 0.321 nan 8.290 nan 0.000 0.485 134 V N 0.965 120.806 119.914 -0.122 0.000 2.555 134 V HA 0.177 4.278 4.120 -0.031 0.000 0.286 134 V C 0.909 176.881 176.094 -0.203 0.000 1.044 134 V CA -0.084 62.032 62.300 -0.306 0.000 1.026 134 V CB 1.345 32.651 31.823 -0.862 0.000 0.981 134 V HN 0.519 nan 8.190 nan 0.000 0.480 135 V N 3.588 123.422 119.914 -0.134 0.000 3.621 135 V HA 0.546 4.647 4.120 -0.031 0.000 0.263 135 V C 0.893 176.956 176.094 -0.051 0.000 1.272 135 V CA 1.281 63.569 62.300 -0.020 0.000 1.080 135 V CB 0.405 32.285 31.823 0.094 0.000 0.816 135 V HN 1.081 nan 8.190 nan 0.000 0.451 136 G N -0.480 108.237 108.800 -0.138 0.000 2.320 136 G HA2 0.482 4.424 3.960 -0.031 0.000 0.296 136 G HA3 0.482 4.424 3.960 -0.031 0.000 0.296 136 G C -1.642 173.182 174.900 -0.126 0.000 1.306 136 G CA 0.216 45.262 45.100 -0.091 0.000 0.836 136 G HN 0.613 nan 8.290 nan 0.000 0.517 137 V N -3.128 116.751 119.914 -0.059 0.000 3.141 137 V HA 0.927 5.029 4.120 -0.031 0.000 0.312 137 V C -0.890 175.183 176.094 -0.036 0.000 1.157 137 V CA -1.134 61.136 62.300 -0.050 0.000 1.041 137 V CB 1.780 33.592 31.823 -0.017 0.000 1.071 137 V HN 1.140 nan 8.190 nan 0.000 0.441 138 V N 2.093 121.983 119.914 -0.040 0.000 2.357 138 V HA 0.475 4.576 4.120 -0.031 0.000 0.281 138 V C -1.108 174.961 176.094 -0.042 0.000 1.015 138 V CA 0.001 62.271 62.300 -0.051 0.000 0.827 138 V CB 1.054 32.833 31.823 -0.074 0.000 1.018 138 V HN 1.038 nan 8.190 nan 0.000 0.432 139 D N 4.183 124.569 120.400 -0.023 0.000 2.473 139 D HA 0.565 5.186 4.640 -0.031 0.000 0.226 139 D C 0.800 177.109 176.300 0.014 0.000 1.089 139 D CA 1.332 55.335 54.000 0.004 0.000 0.883 139 D CB 1.236 42.047 40.800 0.019 0.000 1.029 139 D HN 0.787 nan 8.370 nan 0.000 0.517 140 G N 3.382 112.198 108.800 0.026 0.000 2.566 140 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.280 140 G HA3 -0.247 3.694 3.960 -0.031 0.000 0.280 140 G C -0.444 174.459 174.900 0.005 0.000 1.225 140 G CA 0.117 45.295 45.100 0.131 0.000 0.966 140 G HN 0.686 nan 8.290 nan 0.000 0.560 141 H N -0.181 118.890 119.070 0.003 0.000 2.834 141 H HA 0.685 5.222 4.556 -0.032 0.000 0.369 141 H C 0.694 176.020 175.328 -0.004 0.000 1.174 141 H CA -0.021 56.027 56.048 -0.001 0.000 1.165 141 H CB 1.494 31.255 29.762 -0.002 0.000 1.820 141 H HN 0.873 nan 8.280 nan 0.000 0.558 142 S N 1.256 117.023 115.700 0.111 0.000 2.584 142 S HA 0.253 4.704 4.470 -0.031 0.000 0.270 142 S C -2.185 172.447 174.600 0.053 0.000 1.346 142 S CA -1.189 57.046 58.200 0.057 0.000 1.018 142 S CB -0.242 62.977 63.200 0.032 0.000 0.899 142 S HN 0.417 nan 8.310 nan 0.000 0.542 143 P HA 0.213 nan 4.420 nan 0.000 0.264 143 P C -0.048 177.259 177.300 0.012 0.000 1.193 143 P CA -0.169 62.941 63.100 0.016 0.000 0.763 143 P CB 0.278 31.982 31.700 0.008 0.000 0.810 144 L N 0.959 122.184 121.223 0.004 0.000 2.554 144 L HA 0.357 4.679 4.340 -0.031 0.000 0.225 144 L C 1.196 178.064 176.870 -0.004 0.000 1.104 144 L CA 0.476 55.316 54.840 -0.001 0.000 0.866 144 L CB -0.046 42.009 42.059 -0.008 0.000 1.047 144 L HN 0.627 nan 8.230 nan 0.000 0.468 145 G N -1.183 107.613 108.800 -0.006 0.000 2.451 145 G HA2 0.412 4.353 3.960 -0.031 0.000 0.292 145 G HA3 0.412 4.353 3.960 -0.031 0.000 0.292 145 G C -1.865 173.031 174.900 -0.007 0.000 1.427 145 G CA -0.544 44.552 45.100 -0.007 0.000 0.792 145 G HN -0.337 nan 8.290 nan 0.000 0.498 146 V N 0.616 120.526 119.914 -0.006 0.000 2.481 146 V HA 0.389 4.490 4.120 -0.031 0.000 0.286 146 V C 0.776 176.865 176.094 -0.008 0.000 1.042 146 V CA -0.552 61.745 62.300 -0.006 0.000 0.928 146 V CB 1.526 33.347 31.823 -0.004 0.000 0.986 146 V HN 0.832 nan 8.190 nan 0.000 0.462 147 E N 2.630 122.825 120.200 -0.008 0.000 2.529 147 E HA 0.042 4.374 4.350 -0.031 0.000 0.259 147 E C 0.402 176.998 176.600 -0.007 0.000 0.966 147 E CA -0.088 56.307 56.400 -0.009 0.000 0.937 147 E CB 0.603 30.298 29.700 -0.008 0.000 0.923 147 E HN 0.900 nan 8.360 nan 0.000 0.468 148 T N 1.214 115.764 114.554 -0.008 0.000 2.771 148 T HA 0.132 4.464 4.350 -0.031 0.000 0.290 148 T C 0.971 175.669 174.700 -0.003 0.000 1.005 148 T CA -0.526 61.571 62.100 -0.005 0.000 0.944 148 T CB 0.914 69.778 68.868 -0.006 0.000 1.147 148 T HN 0.555 nan 8.240 nan 0.000 0.534 149 E N -0.232 119.967 120.200 -0.002 0.000 2.230 149 E HA -0.048 4.283 4.350 -0.031 0.000 0.192 149 E C 2.056 178.657 176.600 0.001 0.000 0.987 149 E CA 0.537 56.938 56.400 0.001 0.000 0.841 149 E CB -0.037 29.664 29.700 0.001 0.000 0.783 149 E HN 0.701 nan 8.360 nan 0.000 0.481 150 K N 1.551 121.951 120.400 -0.000 0.000 2.097 150 K HA -0.186 4.116 4.320 -0.031 0.000 0.206 150 K C 1.484 178.082 176.600 -0.002 0.000 1.049 150 K CA 1.795 58.081 56.287 -0.001 0.000 0.933 150 K CB 0.037 32.535 32.500 -0.003 0.000 0.717 150 K HN -0.074 nan 8.250 nan 0.000 0.442 151 D N 0.042 120.438 120.400 -0.006 0.000 2.149 151 D HA -0.119 4.503 4.640 -0.031 0.000 0.201 151 D C 1.967 178.264 176.300 -0.006 0.000 0.972 151 D CA 0.894 54.887 54.000 -0.011 0.000 0.835 151 D CB -0.121 40.670 40.800 -0.016 0.000 0.966 151 D HN 0.341 nan 8.370 nan 0.000 0.476 152 R N 1.004 121.504 120.500 -0.000 0.000 2.070 152 R HA -0.136 4.186 4.340 -0.031 0.000 0.233 152 R C 1.876 178.185 176.300 0.016 0.000 1.137 152 R CA 1.137 57.242 56.100 0.007 0.000 0.945 152 R CB 0.068 30.372 30.300 0.007 0.000 0.845 152 R HN -0.079 nan 8.270 nan 0.000 0.430 153 E N 0.980 121.188 120.200 0.014 0.000 2.086 153 E HA -0.242 4.089 4.350 -0.031 0.000 0.200 153 E C 1.845 178.463 176.600 0.029 0.000 1.012 153 E CA 1.820 58.231 56.400 0.019 0.000 0.812 153 E CB -0.175 29.532 29.700 0.013 0.000 0.743 153 E HN 0.561 nan 8.360 nan 0.000 0.453 154 E N -0.080 120.134 120.200 0.024 0.000 2.152 154 E HA -0.125 4.207 4.350 -0.031 0.000 0.192 154 E C 2.235 178.869 176.600 0.056 0.000 0.983 154 E CA 0.439 56.858 56.400 0.032 0.000 0.818 154 E CB -0.055 29.649 29.700 0.006 0.000 0.758 154 E HN 0.132 nan 8.360 nan 0.000 0.467 155 R N 1.890 122.414 120.500 0.040 0.000 2.062 155 R HA -0.117 4.204 4.340 -0.031 0.000 0.229 155 R C 1.787 178.176 176.300 0.148 0.000 1.128 155 R CA 1.313 57.456 56.100 0.073 0.000 0.960 155 R CB -0.032 30.283 30.300 0.026 0.000 0.855 155 R HN -0.016 nan 8.270 nan 0.000 0.432 156 K N 0.870 121.323 120.400 0.089 0.000 2.032 156 K HA -0.171 4.130 4.320 -0.031 0.000 0.209 156 K C 2.298 178.941 176.600 0.071 0.000 1.048 156 K CA 1.869 58.200 56.287 0.072 0.000 0.927 156 K CB -0.172 32.353 32.500 0.042 0.000 0.712 156 K HN 0.150 nan 8.250 nan 0.000 0.441 157 K N 0.274 120.717 120.400 0.072 0.000 2.074 157 K HA -0.214 4.088 4.320 -0.031 0.000 0.209 157 K C 1.991 178.641 176.600 0.084 0.000 1.048 157 K CA 1.678 58.003 56.287 0.063 0.000 0.926 157 K CB -0.236 32.302 32.500 0.063 0.000 0.713 157 K HN 0.051 nan 8.250 nan 0.000 0.444 158 F N 1.347 121.280 119.950 -0.029 0.000 2.026 158 F HA -0.205 4.302 4.527 -0.033 0.000 0.296 158 F C 1.708 177.475 175.800 -0.055 0.000 1.133 158 F CA 1.583 59.557 58.000 -0.043 0.000 1.188 158 F CB -0.351 38.626 39.000 -0.038 0.000 0.968 158 F HN -0.059 nan 8.300 nan 0.000 0.476 159 L N -0.314 120.858 121.223 -0.085 0.000 2.191 159 L HA -0.188 4.133 4.340 -0.031 0.000 0.212 159 L C 2.513 179.266 176.870 -0.194 0.000 1.103 159 L CA 1.398 56.128 54.840 -0.183 0.000 0.769 159 L CB -0.555 41.526 42.059 0.036 0.000 0.908 159 L HN 0.155 nan 8.230 nan 0.000 0.438 160 R N -0.765 119.663 120.500 -0.119 0.000 2.128 160 R HA 0.002 4.324 4.340 -0.031 0.000 0.211 160 R C 1.896 178.131 176.300 -0.108 0.000 1.067 160 R CA 0.630 56.681 56.100 -0.083 0.000 1.010 160 R CB 0.191 30.472 30.300 -0.032 0.000 0.922 160 R HN 0.292 nan 8.270 nan 0.000 0.457 161 E N -0.577 119.550 120.200 -0.121 0.000 2.372 161 E HA -0.020 4.312 4.350 -0.031 0.000 0.201 161 E C 1.544 178.052 176.600 -0.154 0.000 0.938 161 E CA 0.266 56.605 56.400 -0.102 0.000 0.944 161 E CB 0.819 30.489 29.700 -0.049 0.000 0.937 161 E HN 0.047 nan 8.360 nan 0.000 0.495 162 V N 0.395 120.151 119.914 -0.264 0.000 2.484 162 V HA -0.070 4.032 4.120 -0.031 0.000 0.236 162 V C 2.029 177.850 176.094 -0.456 0.000 1.062 162 V CA 1.120 63.224 62.300 -0.327 0.000 1.081 162 V CB 0.407 32.099 31.823 -0.218 0.000 0.751 162 V HN 0.172 nan 8.190 nan 0.000 0.484 163 V N -1.445 118.004 119.914 -0.775 0.000 2.970 163 V HA 0.148 4.250 4.120 -0.031 0.000 0.260 163 V C 1.580 177.190 176.094 -0.806 0.000 1.100 163 V CA 1.396 63.167 62.300 -0.882 0.000 1.122 163 V CB -1.340 29.761 31.823 -1.205 0.000 0.721 163 V HN 0.763 nan 8.190 nan 0.000 0.483 164 K N -1.815 118.284 120.400 -0.502 0.000 3.209 164 K HA -0.250 4.052 4.320 -0.031 0.000 0.289 164 K C 0.555 177.087 176.600 -0.113 0.000 1.191 164 K CA 1.210 57.344 56.287 -0.255 0.000 0.851 164 K CB -1.992 30.405 32.500 -0.171 0.000 1.242 164 K HN 0.589 nan 8.250 nan 0.000 0.480 165 Y N 0.307 120.532 120.300 -0.125 0.000 2.475 165 Y HA 0.097 4.647 4.550 0.000 0.000 0.289 165 Y C 1.203 177.063 175.900 -0.065 0.000 1.121 165 Y CA 0.488 58.534 58.100 -0.090 0.000 1.257 165 Y CB 0.322 38.718 38.460 -0.107 0.000 1.026 165 Y HN -0.006 nan 8.280 nan 0.000 0.555 166 K N -0.087 120.358 120.400 0.076 0.000 2.350 166 K HA 0.555 4.857 4.320 -0.031 0.000 0.241 166 K C -0.710 175.894 176.600 0.007 0.000 0.994 166 K CA -0.699 55.611 56.287 0.038 0.000 0.839 166 K CB 2.554 35.074 32.500 0.033 0.000 1.244 166 K HN -0.051 nan 8.250 nan 0.000 0.443 167 L N 0.000 121.228 121.223 0.008 0.000 2.949 167 L HA 0.000 4.322 4.340 -0.031 0.000 0.249 167 L CA 0.000 54.840 54.840 0.001 0.000 0.813 167 L CB 0.000 42.061 42.059 0.003 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502