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 2z3v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKTILLAYD GSEHARRAAE VAKAEAEAHG ARLIVVHAYE PVPDYLGEPF DATA SEQUENCE FEEALRRRLE RAEGVLEEAR ALTGVPKEDA LLLEGVPAEA ILQAARAEKA DATA SEQUENCE DLIVMGTRGL GALGSLFLGS QSQRVVAEAP CPVLLVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 F N -1.146 118.807 119.950 0.005 0.000 2.588 2 F HA 0.791 5.319 4.527 0.002 0.000 0.310 2 F C -0.923 174.877 175.800 0.000 0.000 1.082 2 F CA -1.308 56.696 58.000 0.007 0.000 0.929 2 F CB 1.839 40.845 39.000 0.009 0.000 1.254 2 F HN 0.584 nan 8.300 nan 0.000 0.455 3 K N 1.157 121.673 120.400 0.194 0.000 2.144 3 K HA 0.528 4.849 4.320 0.002 0.000 0.270 3 K C -0.831 175.731 176.600 -0.064 0.000 1.005 3 K CA -0.510 55.802 56.287 0.042 0.000 0.932 3 K CB 1.932 34.438 32.500 0.010 0.000 1.021 3 K HN 0.662 nan 8.250 nan 0.000 0.462 4 T N 3.111 117.613 114.554 -0.088 0.000 2.841 4 T HA 0.387 4.738 4.350 0.002 0.000 0.285 4 T C -0.626 174.024 174.700 -0.083 0.000 0.991 4 T CA -0.704 61.322 62.100 -0.123 0.000 0.966 4 T CB 0.681 69.470 68.868 -0.132 0.000 0.962 4 T HN 0.232 nan 8.240 nan 0.000 0.438 5 I N 3.739 124.266 120.570 -0.072 0.000 2.359 5 I HA 0.435 4.606 4.170 0.002 0.000 0.294 5 I C -0.117 175.979 176.117 -0.036 0.000 0.987 5 I CA -1.112 60.161 61.300 -0.046 0.000 1.225 5 I CB 1.326 39.312 38.000 -0.023 0.000 1.366 5 I HN 0.537 nan 8.210 nan 0.000 0.466 6 L N 7.230 128.439 121.223 -0.023 0.000 2.305 6 L HA 0.501 4.843 4.340 0.002 0.000 0.284 6 L C -1.042 175.835 176.870 0.011 0.000 1.013 6 L CA -0.840 53.994 54.840 -0.010 0.000 0.819 6 L CB 1.679 43.732 42.059 -0.010 0.000 1.227 6 L HN 0.471 nan 8.230 nan 0.000 0.417 7 L N 5.716 126.954 121.223 0.025 0.000 2.282 7 L HA 0.699 5.040 4.340 0.002 0.000 0.288 7 L C -0.222 176.702 176.870 0.091 0.000 1.033 7 L CA 0.038 54.913 54.840 0.058 0.000 0.807 7 L CB 1.430 43.524 42.059 0.059 0.000 1.209 7 L HN 0.658 nan 8.230 nan 0.000 0.423 8 A N 5.167 128.047 122.820 0.100 0.000 2.260 8 A HA 0.496 4.817 4.320 0.002 0.000 0.308 8 A C -1.484 176.215 177.584 0.192 0.000 1.254 8 A CA -0.290 51.822 52.037 0.125 0.000 0.874 8 A CB 0.032 19.075 19.000 0.072 0.000 1.153 8 A HN 0.755 nan 8.150 nan 0.000 0.527 9 Y N 2.504 122.855 120.300 0.085 0.000 2.391 9 Y HA 0.477 5.027 4.550 -0.001 0.000 0.341 9 Y C -0.116 175.844 175.900 0.099 0.000 0.965 9 Y CA -0.797 57.339 58.100 0.060 0.000 1.067 9 Y CB 2.057 40.528 38.460 0.017 0.000 1.199 9 Y HN 0.733 nan 8.280 nan 0.000 0.450 10 D N 2.125 122.298 120.400 -0.379 0.000 2.540 10 D HA 0.224 4.866 4.640 0.002 0.000 0.229 10 D C 1.306 177.320 176.300 -0.475 0.000 1.250 10 D CA 0.405 54.255 54.000 -0.251 0.000 0.817 10 D CB 0.430 41.224 40.800 -0.010 0.000 1.060 10 D HN 0.937 nan 8.370 nan 0.000 0.508 11 G N 0.680 108.878 108.800 -1.003 0.000 2.199 11 G HA2 -0.298 3.664 3.960 0.002 0.000 0.254 11 G HA3 -0.298 3.664 3.960 0.002 0.000 0.254 11 G C 0.499 175.176 174.900 -0.372 0.000 0.982 11 G CA 0.463 45.222 45.100 -0.568 0.000 0.632 11 G HN 0.909 nan 8.290 nan 0.000 0.529 12 S N -0.093 115.390 115.700 -0.363 0.000 2.600 12 S HA 0.518 4.990 4.470 0.002 0.000 0.265 12 S C 1.257 175.713 174.600 -0.241 0.000 1.325 12 S CA 0.419 58.489 58.200 -0.217 0.000 1.002 12 S CB 1.412 64.550 63.200 -0.103 0.000 0.921 12 S HN 0.187 nan 8.310 nan 0.000 0.554 13 E N 1.089 121.127 120.200 -0.271 0.000 2.110 13 E HA -0.168 4.183 4.350 0.002 0.000 0.193 13 E C 1.811 178.265 176.600 -0.243 0.000 0.988 13 E CA 1.675 57.923 56.400 -0.253 0.000 0.804 13 E CB -0.662 28.862 29.700 -0.293 0.000 0.745 13 E HN 0.876 nan 8.360 nan 0.000 0.458 14 H N 0.738 119.764 119.070 -0.073 0.000 2.319 14 H HA -0.082 4.474 4.556 0.000 0.000 0.299 14 H C 2.074 177.362 175.328 -0.067 0.000 1.092 14 H CA 1.662 57.672 56.048 -0.063 0.000 1.302 14 H CB -0.123 29.598 29.762 -0.069 0.000 1.373 14 H HN 0.215 nan 8.280 nan 0.000 0.497 15 A N 1.119 123.922 122.820 -0.028 0.000 1.969 15 A HA -0.139 4.182 4.320 0.002 0.000 0.218 15 A C 2.224 179.830 177.584 0.036 0.000 1.169 15 A CA 1.240 53.215 52.037 -0.102 0.000 0.635 15 A CB -0.269 18.425 19.000 -0.510 0.000 0.810 15 A HN 0.323 nan 8.150 nan 0.000 0.445 16 R N -0.593 119.918 120.500 0.018 0.000 2.081 16 R HA -0.071 4.270 4.340 0.002 0.000 0.235 16 R C 2.412 178.774 176.300 0.104 0.000 1.131 16 R CA 1.485 57.680 56.100 0.158 0.000 0.960 16 R CB -0.299 30.052 30.300 0.084 0.000 0.856 16 R HN 0.470 nan 8.270 nan 0.000 0.436 17 R N 0.356 120.887 120.500 0.053 0.000 2.096 17 R HA -0.058 4.283 4.340 0.002 0.000 0.235 17 R C 2.337 178.676 176.300 0.065 0.000 1.127 17 R CA 1.312 57.442 56.100 0.049 0.000 0.968 17 R CB -0.339 29.983 30.300 0.037 0.000 0.861 17 R HN 0.209 nan 8.270 nan 0.000 0.440 18 A N 1.248 124.116 122.820 0.080 0.000 1.933 18 A HA -0.098 4.223 4.320 0.002 0.000 0.218 18 A C 2.353 179.993 177.584 0.095 0.000 1.175 18 A CA 1.594 53.680 52.037 0.081 0.000 0.628 18 A CB -0.515 18.534 19.000 0.082 0.000 0.814 18 A HN 0.393 nan 8.150 nan 0.000 0.444 19 A N -0.418 122.485 122.820 0.138 0.000 1.933 19 A HA -0.139 4.182 4.320 0.002 0.000 0.218 19 A C 1.934 179.551 177.584 0.055 0.000 1.175 19 A CA 1.694 53.795 52.037 0.107 0.000 0.628 19 A CB -0.360 18.714 19.000 0.123 0.000 0.814 19 A HN 0.436 nan 8.150 nan 0.000 0.444 20 E N -0.176 120.056 120.200 0.054 0.000 2.106 20 E HA -0.090 4.261 4.350 0.002 0.000 0.192 20 E C 2.204 178.823 176.600 0.032 0.000 0.984 20 E CA 1.181 57.601 56.400 0.033 0.000 0.806 20 E CB -0.577 29.141 29.700 0.030 0.000 0.750 20 E HN 0.387 nan 8.360 nan 0.000 0.458 21 V N 1.450 121.388 119.914 0.039 0.000 2.358 21 V HA -0.210 3.911 4.120 0.002 0.000 0.246 21 V C 2.387 178.506 176.094 0.040 0.000 1.047 21 V CA 1.749 64.071 62.300 0.038 0.000 1.035 21 V CB -0.749 31.097 31.823 0.039 0.000 0.658 21 V HN 0.239 nan 8.190 nan 0.000 0.452 22 A N -0.380 122.465 122.820 0.041 0.000 1.969 22 A HA -0.230 4.092 4.320 0.002 0.000 0.218 22 A C 2.326 179.928 177.584 0.030 0.000 1.169 22 A CA 2.002 54.061 52.037 0.037 0.000 0.635 22 A CB -0.427 18.594 19.000 0.035 0.000 0.810 22 A HN 0.527 nan 8.150 nan 0.000 0.445 23 K N -0.189 120.224 120.400 0.022 0.000 2.026 23 K HA -0.076 4.246 4.320 0.002 0.000 0.208 23 K C 2.126 178.738 176.600 0.019 0.000 1.048 23 K CA 1.229 57.524 56.287 0.012 0.000 0.929 23 K CB -0.327 32.175 32.500 0.002 0.000 0.713 23 K HN 0.343 nan 8.250 nan 0.000 0.439 24 A N 1.326 124.159 122.820 0.023 0.000 1.930 24 A HA -0.137 4.184 4.320 0.002 0.000 0.217 24 A C 1.875 179.480 177.584 0.035 0.000 1.175 24 A CA 1.385 53.434 52.037 0.020 0.000 0.627 24 A CB -0.340 18.671 19.000 0.017 0.000 0.815 24 A HN 0.346 nan 8.150 nan 0.000 0.443 25 E N -0.005 120.235 120.200 0.066 0.000 2.072 25 E HA -0.092 4.259 4.350 0.002 0.000 0.191 25 E C 2.386 179.093 176.600 0.178 0.000 0.985 25 E CA 1.187 57.676 56.400 0.148 0.000 0.801 25 E CB -0.591 29.198 29.700 0.147 0.000 0.750 25 E HN 0.559 nan 8.360 nan 0.000 0.452 26 A N 1.554 124.432 122.820 0.096 0.000 1.902 26 A HA -0.220 4.102 4.320 0.002 0.000 0.217 26 A C 2.064 179.687 177.584 0.066 0.000 1.181 26 A CA 1.634 53.717 52.037 0.077 0.000 0.623 26 A CB -0.483 18.534 19.000 0.028 0.000 0.818 26 A HN 0.211 nan 8.150 nan 0.000 0.443 27 E N -0.275 119.946 120.200 0.036 0.000 2.051 27 E HA -0.123 4.229 4.350 0.002 0.000 0.192 27 E C 2.339 178.936 176.600 -0.005 0.000 0.991 27 E CA 1.030 57.439 56.400 0.014 0.000 0.799 27 E CB -0.312 29.390 29.700 0.003 0.000 0.748 27 E HN 0.611 nan 8.360 nan 0.000 0.449 28 A N 0.769 123.567 122.820 -0.037 0.000 1.933 28 A HA -0.198 4.123 4.320 0.002 0.000 0.218 28 A C 1.545 179.005 177.584 -0.206 0.000 1.175 28 A CA 1.664 53.618 52.037 -0.138 0.000 0.628 28 A CB -0.662 18.206 19.000 -0.220 0.000 0.814 28 A HN 0.270 nan 8.150 nan 0.000 0.444 29 H N -1.629 117.448 119.070 0.012 0.000 2.553 29 H HA 0.348 4.907 4.556 0.005 0.000 0.265 29 H C 1.439 176.782 175.328 0.025 0.000 0.964 29 H CA 0.512 56.571 56.048 0.018 0.000 1.156 29 H CB 0.219 29.991 29.762 0.017 0.000 1.411 29 H HN 0.620 nan 8.280 nan 0.000 0.558 30 G N 0.538 109.400 108.800 0.102 0.000 2.273 30 G HA2 -0.210 3.752 3.960 0.002 0.000 0.280 30 G HA3 -0.210 3.752 3.960 0.002 0.000 0.280 30 G C 0.139 175.100 174.900 0.102 0.000 1.047 30 G CA 0.249 45.399 45.100 0.084 0.000 0.869 30 G HN 0.658 nan 8.290 nan 0.000 0.502 31 A N -0.624 122.254 122.820 0.096 0.000 2.281 31 A HA 0.888 5.209 4.320 0.002 0.000 0.329 31 A C 0.627 178.201 177.584 -0.017 0.000 1.122 31 A CA -0.110 51.956 52.037 0.049 0.000 0.850 31 A CB 0.761 19.785 19.000 0.040 0.000 1.207 31 A HN 0.880 nan 8.150 nan 0.000 0.495 32 R N 0.379 120.812 120.500 -0.113 0.000 2.438 32 R HA 0.415 4.756 4.340 0.002 0.000 0.287 32 R C -1.319 174.915 176.300 -0.109 0.000 1.077 32 R CA -0.379 55.623 56.100 -0.162 0.000 1.034 32 R CB 0.371 30.456 30.300 -0.358 0.000 0.993 32 R HN 0.557 nan 8.270 nan 0.000 0.459 33 L N 6.279 127.457 121.223 -0.075 0.000 2.287 33 L HA 0.433 4.774 4.340 0.002 0.000 0.287 33 L C -1.224 175.612 176.870 -0.057 0.000 1.022 33 L CA -0.552 54.257 54.840 -0.052 0.000 0.814 33 L CB 1.414 43.454 42.059 -0.032 0.000 1.217 33 L HN 0.557 nan 8.230 nan 0.000 0.420 34 I N 6.285 126.825 120.570 -0.051 0.000 2.404 34 I HA 0.422 4.594 4.170 0.002 0.000 0.293 34 I C -0.337 175.769 176.117 -0.018 0.000 0.992 34 I CA -0.608 60.668 61.300 -0.040 0.000 1.149 34 I CB 1.798 39.772 38.000 -0.044 0.000 1.315 34 I HN 0.253 nan 8.210 nan 0.000 0.446 35 V N 7.034 126.941 119.914 -0.012 0.000 2.459 35 V HA 0.550 4.672 4.120 0.002 0.000 0.295 35 V C -0.017 176.101 176.094 0.040 0.000 1.029 35 V CA -0.688 61.616 62.300 0.007 0.000 0.874 35 V CB 2.423 34.222 31.823 -0.041 0.000 0.985 35 V HN 0.442 nan 8.190 nan 0.000 0.438 36 V N 3.682 123.647 119.914 0.084 0.000 2.656 36 V HA 0.496 4.617 4.120 0.002 0.000 0.307 36 V C -0.989 175.230 176.094 0.209 0.000 1.051 36 V CA -0.693 61.672 62.300 0.108 0.000 0.893 36 V CB 1.974 33.839 31.823 0.070 0.000 0.999 36 V HN 0.974 nan 8.190 nan 0.000 0.426 37 H N 3.032 122.166 119.070 0.107 0.000 2.529 37 H HA 0.820 5.377 4.556 0.002 0.000 0.348 37 H C -0.407 175.005 175.328 0.141 0.000 1.079 37 H CA -0.039 56.096 56.048 0.145 0.000 1.198 37 H CB 1.675 31.541 29.762 0.174 0.000 1.521 37 H HN 0.886 nan 8.280 nan 0.000 0.514 38 A N 4.895 127.526 122.820 -0.314 0.000 2.350 38 A HA 0.604 4.926 4.320 0.002 0.000 0.324 38 A C -1.651 175.701 177.584 -0.388 0.000 1.118 38 A CA -0.689 51.185 52.037 -0.272 0.000 0.783 38 A CB 0.466 19.385 19.000 -0.135 0.000 1.236 38 A HN 0.762 nan 8.150 nan 0.000 0.457 39 Y N -0.252 119.844 120.300 -0.341 0.000 2.512 39 Y HA 0.711 5.262 4.550 0.002 0.000 0.348 39 Y C -0.318 175.516 175.900 -0.110 0.000 0.990 39 Y CA -1.066 56.900 58.100 -0.223 0.000 1.033 39 Y CB 1.168 39.522 38.460 -0.176 0.000 1.259 39 Y HN 0.645 nan 8.280 nan 0.000 0.461 40 E N 4.414 124.575 120.200 -0.066 0.000 2.313 40 E HA 0.264 4.615 4.350 0.002 0.000 0.272 40 E C -2.494 174.083 176.600 -0.038 0.000 1.038 40 E CA -2.007 54.330 56.400 -0.105 0.000 0.863 40 E CB 0.908 30.593 29.700 -0.026 0.000 1.060 40 E HN 0.469 nan 8.360 nan 0.000 0.402 41 P HA 0.003 nan 4.420 nan 0.000 0.272 41 P C 0.024 177.343 177.300 0.033 0.000 1.223 41 P CA -0.233 62.865 63.100 -0.002 0.000 0.784 41 P CB 0.631 32.319 31.700 -0.020 0.000 0.923 42 V N 4.591 124.517 119.914 0.020 0.000 2.694 42 V HA 0.020 4.141 4.120 0.002 0.000 0.306 42 V C -1.372 174.748 176.094 0.043 0.000 1.054 42 V CA -0.677 61.605 62.300 -0.030 0.000 1.161 42 V CB -0.409 31.284 31.823 -0.218 0.000 0.916 42 V HN 0.657 nan 8.190 nan 0.000 0.490 43 P HA 0.111 nan 4.420 nan 0.000 0.268 43 P C -0.296 176.912 177.300 -0.153 0.000 1.204 43 P CA -0.236 62.732 63.100 -0.219 0.000 0.768 43 P CB 0.635 31.932 31.700 -0.672 0.000 0.842 44 D N 1.137 121.481 120.400 -0.093 0.000 2.319 44 D HA -0.114 4.527 4.640 0.002 0.000 0.230 44 D C 1.019 177.236 176.300 -0.139 0.000 1.094 44 D CA 0.092 53.999 54.000 -0.154 0.000 0.856 44 D CB -0.992 39.709 40.800 -0.165 0.000 0.915 44 D HN 0.457 nan 8.370 nan 0.000 0.517 45 Y N -0.738 119.577 120.300 0.025 0.000 2.511 45 Y HA 0.333 4.884 4.550 0.002 0.000 0.279 45 Y C 0.585 176.512 175.900 0.044 0.000 1.157 45 Y CA -0.958 57.149 58.100 0.011 0.000 1.300 45 Y CB -0.621 37.849 38.460 0.018 0.000 1.052 45 Y HN -0.166 nan 8.280 nan 0.000 0.529 46 L N 1.947 123.162 121.223 -0.012 0.000 2.453 46 L HA 0.326 4.667 4.340 0.002 0.000 0.272 46 L C 1.118 178.103 176.870 0.192 0.000 1.182 46 L CA 0.073 55.012 54.840 0.164 0.000 0.858 46 L CB 0.509 42.701 42.059 0.221 0.000 1.120 46 L HN 0.428 nan 8.230 nan 0.000 0.474 47 G N 1.770 110.725 108.800 0.258 0.000 2.547 47 G HA2 0.341 4.302 3.960 0.002 0.000 0.291 47 G HA3 0.341 4.302 3.960 0.002 0.000 0.291 47 G C -0.518 174.550 174.900 0.281 0.000 1.211 47 G CA -0.545 44.694 45.100 0.232 0.000 0.950 47 G HN 0.543 nan 8.290 nan 0.000 0.504 48 E N 0.474 120.758 120.200 0.141 0.000 2.392 48 E HA 0.191 4.542 4.350 0.002 0.000 0.264 48 E C -1.282 175.234 176.600 -0.140 0.000 1.024 48 E CA -1.240 55.182 56.400 0.037 0.000 0.903 48 E CB 1.265 30.968 29.700 0.005 0.000 0.963 48 E HN 0.256 nan 8.360 nan 0.000 0.432 49 P HA 0.099 nan 4.420 nan 0.000 0.268 49 P C 0.316 177.458 177.300 -0.262 0.000 1.329 49 P CA 0.175 63.090 63.100 -0.308 0.000 0.899 49 P CB 0.283 31.784 31.700 -0.333 0.000 1.378 50 F N -0.401 119.598 119.950 0.082 0.000 2.134 50 F HA -0.111 4.417 4.527 0.002 0.000 0.299 50 F C 2.270 178.123 175.800 0.089 0.000 1.097 50 F CA 1.166 59.209 58.000 0.072 0.000 1.264 50 F CB -1.593 37.452 39.000 0.076 0.000 1.001 50 F HN -0.118 nan 8.300 nan 0.000 0.479 51 F N 1.569 121.610 119.950 0.152 0.000 2.095 51 F HA -0.217 4.311 4.527 0.002 0.000 0.298 51 F C 2.165 177.983 175.800 0.031 0.000 1.104 51 F CA 1.853 59.892 58.000 0.065 0.000 1.232 51 F CB -0.487 38.534 39.000 0.035 0.000 0.987 51 F HN -0.098 nan 8.300 nan 0.000 0.475 52 E N 0.437 120.701 120.200 0.106 0.000 2.106 52 E HA -0.172 4.179 4.350 0.002 0.000 0.192 52 E C 2.084 178.626 176.600 -0.096 0.000 0.984 52 E CA 1.648 58.028 56.400 -0.033 0.000 0.806 52 E CB -0.363 29.365 29.700 0.048 0.000 0.750 52 E HN 0.567 nan 8.360 nan 0.000 0.458 53 E N 0.298 120.468 120.200 -0.050 0.000 2.077 53 E HA -0.156 4.195 4.350 0.002 0.000 0.193 53 E C 2.032 178.595 176.600 -0.062 0.000 0.989 53 E CA 0.990 57.365 56.400 -0.043 0.000 0.800 53 E CB -0.159 29.536 29.700 -0.008 0.000 0.746 53 E HN 0.277 nan 8.360 nan 0.000 0.452 54 A N 1.404 124.179 122.820 -0.075 0.000 1.930 54 A HA -0.122 4.199 4.320 0.002 0.000 0.217 54 A C 2.170 179.646 177.584 -0.181 0.000 1.175 54 A CA 0.764 52.742 52.037 -0.099 0.000 0.627 54 A CB -0.566 18.386 19.000 -0.080 0.000 0.815 54 A HN 0.274 nan 8.150 nan 0.000 0.443 55 L N -0.716 120.316 121.223 -0.317 0.000 2.017 55 L HA -0.206 4.135 4.340 0.002 0.000 0.208 55 L C 2.703 179.471 176.870 -0.170 0.000 1.073 55 L CA 1.705 56.354 54.840 -0.318 0.000 0.745 55 L CB -0.301 41.480 42.059 -0.463 0.000 0.894 55 L HN 0.337 nan 8.230 nan 0.000 0.432 56 R N -0.619 119.799 120.500 -0.137 0.000 2.073 56 R HA -0.141 4.200 4.340 0.002 0.000 0.234 56 R C 2.428 178.674 176.300 -0.091 0.000 1.134 56 R CA 1.764 57.807 56.100 -0.094 0.000 0.952 56 R CB -0.246 30.013 30.300 -0.069 0.000 0.850 56 R HN 0.412 nan 8.270 nan 0.000 0.433 57 R N -0.182 120.268 120.500 -0.083 0.000 2.090 57 R HA -0.093 4.248 4.340 0.002 0.000 0.228 57 R C 2.328 178.575 176.300 -0.089 0.000 1.110 57 R CA 1.201 57.260 56.100 -0.069 0.000 0.973 57 R CB -0.192 30.080 30.300 -0.046 0.000 0.869 57 R HN 0.013 nan 8.270 nan 0.000 0.440 58 R N 1.180 121.618 120.500 -0.104 0.000 2.081 58 R HA -0.128 4.213 4.340 0.002 0.000 0.235 58 R C 2.026 178.171 176.300 -0.260 0.000 1.131 58 R CA 1.279 57.304 56.100 -0.125 0.000 0.960 58 R CB -0.607 29.649 30.300 -0.074 0.000 0.856 58 R HN 0.170 nan 8.270 nan 0.000 0.436 59 L N 0.785 121.850 121.223 -0.264 0.000 2.056 59 L HA -0.008 4.333 4.340 0.002 0.000 0.207 59 L C 2.085 178.810 176.870 -0.242 0.000 1.078 59 L CA 1.992 56.613 54.840 -0.366 0.000 0.749 59 L CB -0.637 41.303 42.059 -0.199 0.000 0.901 59 L HN 0.376 nan 8.230 nan 0.000 0.433 60 E N -1.007 119.103 120.200 -0.149 0.000 2.077 60 E HA -0.223 4.128 4.350 0.002 0.000 0.193 60 E C 2.156 178.701 176.600 -0.092 0.000 0.989 60 E CA 0.883 57.223 56.400 -0.099 0.000 0.800 60 E CB 0.082 29.740 29.700 -0.070 0.000 0.746 60 E HN 0.345 nan 8.360 nan 0.000 0.452 61 R N -0.107 120.334 120.500 -0.097 0.000 2.073 61 R HA -0.027 4.314 4.340 0.002 0.000 0.229 61 R C 2.227 178.493 176.300 -0.057 0.000 1.120 61 R CA 1.057 57.118 56.100 -0.065 0.000 0.967 61 R CB -0.873 29.399 30.300 -0.045 0.000 0.862 61 R HN 0.191 nan 8.270 nan 0.000 0.436 62 A N 1.541 124.296 122.820 -0.108 0.000 1.908 62 A HA -0.197 4.124 4.320 0.002 0.000 0.218 62 A C 2.031 179.637 177.584 0.037 0.000 1.181 62 A CA 1.599 53.631 52.037 -0.008 0.000 0.627 62 A CB -0.367 18.376 19.000 -0.429 0.000 0.818 62 A HN 0.384 nan 8.150 nan 0.000 0.445 63 E N -0.871 119.294 120.200 -0.058 0.000 2.106 63 E HA -0.070 4.281 4.350 0.002 0.000 0.192 63 E C 2.130 178.717 176.600 -0.023 0.000 0.984 63 E CA 0.633 57.019 56.400 -0.023 0.000 0.806 63 E CB -0.324 29.349 29.700 -0.046 0.000 0.750 63 E HN 0.621 nan 8.360 nan 0.000 0.458 64 G N 0.803 109.582 108.800 -0.035 0.000 2.408 64 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 64 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 64 G C 1.720 176.601 174.900 -0.032 0.000 1.150 64 G CA 0.501 45.581 45.100 -0.033 0.000 0.776 64 G HN 0.113 nan 8.290 nan 0.000 0.542 65 V N 0.522 120.407 119.914 -0.049 0.000 2.358 65 V HA -0.097 4.024 4.120 0.002 0.000 0.246 65 V C 2.663 178.734 176.094 -0.039 0.000 1.047 65 V CA 1.583 63.846 62.300 -0.062 0.000 1.035 65 V CB -0.280 31.364 31.823 -0.299 0.000 0.658 65 V HN 0.353 nan 8.190 nan 0.000 0.452 66 L N -0.046 121.152 121.223 -0.042 0.000 2.093 66 L HA -0.089 4.253 4.340 0.002 0.000 0.208 66 L C 2.426 179.238 176.870 -0.096 0.000 1.085 66 L CA 1.839 56.663 54.840 -0.026 0.000 0.755 66 L CB -0.749 41.360 42.059 0.084 0.000 0.904 66 L HN 0.281 nan 8.230 nan 0.000 0.435 67 E N -0.249 119.911 120.200 -0.066 0.000 2.110 67 E HA -0.282 4.069 4.350 0.002 0.000 0.193 67 E C 1.997 178.531 176.600 -0.110 0.000 0.988 67 E CA 1.286 57.641 56.400 -0.074 0.000 0.804 67 E CB -0.030 29.641 29.700 -0.048 0.000 0.745 67 E HN 0.684 nan 8.360 nan 0.000 0.458 68 E N 0.620 120.754 120.200 -0.111 0.000 2.051 68 E HA -0.173 4.178 4.350 0.002 0.000 0.192 68 E C 2.002 178.422 176.600 -0.301 0.000 0.991 68 E CA 1.077 57.401 56.400 -0.126 0.000 0.799 68 E CB -0.009 29.686 29.700 -0.009 0.000 0.748 68 E HN 0.173 nan 8.360 nan 0.000 0.449 69 A N 1.378 123.835 122.820 -0.605 0.000 1.933 69 A HA -0.187 4.135 4.320 0.002 0.000 0.218 69 A C 2.198 179.543 177.584 -0.398 0.000 1.175 69 A CA 1.507 53.005 52.037 -0.898 0.000 0.628 69 A CB -0.542 17.782 19.000 -1.127 0.000 0.814 69 A HN 0.221 nan 8.150 nan 0.000 0.444 70 R N -0.391 119.958 120.500 -0.252 0.000 2.092 70 R HA -0.070 4.271 4.340 0.002 0.000 0.231 70 R C 2.228 178.456 176.300 -0.120 0.000 1.119 70 R CA 1.324 57.335 56.100 -0.148 0.000 0.970 70 R CB -0.354 29.887 30.300 -0.100 0.000 0.864 70 R HN 0.434 nan 8.270 nan 0.000 0.440 71 A N 0.795 123.544 122.820 -0.119 0.000 1.969 71 A HA -0.075 4.246 4.320 0.002 0.000 0.218 71 A C 2.091 179.626 177.584 -0.083 0.000 1.169 71 A CA 0.952 52.939 52.037 -0.084 0.000 0.635 71 A CB -0.297 18.661 19.000 -0.070 0.000 0.810 71 A HN 0.336 nan 8.150 nan 0.000 0.445 72 L N -0.442 120.712 121.223 -0.116 0.000 2.240 72 L HA -0.063 4.278 4.340 0.002 0.000 0.211 72 L C 2.637 179.463 176.870 -0.073 0.000 1.106 72 L CA 1.568 56.358 54.840 -0.084 0.000 0.793 72 L CB -0.262 41.741 42.059 -0.093 0.000 0.927 72 L HN 0.631 nan 8.230 nan 0.000 0.446 73 T N -5.101 109.397 114.554 -0.093 0.000 3.015 73 T HA 0.224 4.575 4.350 0.002 0.000 0.250 73 T C 1.500 176.170 174.700 -0.050 0.000 1.057 73 T CA 0.512 62.572 62.100 -0.066 0.000 1.066 73 T CB 0.662 69.484 68.868 -0.078 0.000 0.959 73 T HN 0.327 nan 8.240 nan 0.000 0.488 74 G N 1.682 110.448 108.800 -0.056 0.000 2.143 74 G HA2 -0.220 3.741 3.960 0.002 0.000 0.248 74 G HA3 -0.220 3.741 3.960 0.002 0.000 0.248 74 G C 0.178 175.055 174.900 -0.038 0.000 0.991 74 G CA 0.158 45.234 45.100 -0.041 0.000 0.689 74 G HN 1.451 nan 8.290 nan 0.000 0.522 75 V N -1.986 117.900 119.914 -0.047 0.000 2.881 75 V HA 0.747 4.868 4.120 0.002 0.000 0.303 75 V C -1.102 174.971 176.094 -0.035 0.000 1.070 75 V CA -2.099 60.177 62.300 -0.040 0.000 1.074 75 V CB 0.842 32.638 31.823 -0.046 0.000 1.012 75 V HN 0.104 nan 8.190 nan 0.000 0.482 76 P HA 0.208 nan 4.420 nan 0.000 0.270 76 P C 0.412 177.698 177.300 -0.023 0.000 1.223 76 P CA -0.242 62.845 63.100 -0.022 0.000 0.785 76 P CB 0.421 32.112 31.700 -0.015 0.000 0.923 77 K N 1.239 121.627 120.400 -0.019 0.000 2.113 77 K HA -0.189 4.132 4.320 0.002 0.000 0.208 77 K C 1.675 178.268 176.600 -0.012 0.000 1.047 77 K CA 1.502 57.779 56.287 -0.017 0.000 0.928 77 K CB -0.098 32.394 32.500 -0.013 0.000 0.716 77 K HN 0.609 nan 8.250 nan 0.000 0.446 78 E N 0.722 120.916 120.200 -0.010 0.000 2.418 78 E HA -0.172 4.180 4.350 0.002 0.000 0.197 78 E C 0.331 176.924 176.600 -0.011 0.000 1.026 78 E CA 1.077 57.473 56.400 -0.006 0.000 0.862 78 E CB 0.028 29.726 29.700 -0.003 0.000 0.799 78 E HN 0.232 nan 8.360 nan 0.000 0.518 79 D N 0.965 121.354 120.400 -0.019 0.000 2.340 79 D HA 0.224 4.865 4.640 0.002 0.000 0.217 79 D C -0.314 175.972 176.300 -0.022 0.000 1.081 79 D CA 0.160 54.144 54.000 -0.027 0.000 0.842 79 D CB 0.724 41.501 40.800 -0.039 0.000 0.934 79 D HN 0.219 nan 8.370 nan 0.000 0.511 80 A N 1.150 123.961 122.820 -0.015 0.000 2.267 80 A HA 0.579 4.900 4.320 0.002 0.000 0.315 80 A C -0.329 177.265 177.584 0.015 0.000 1.297 80 A CA -0.494 51.538 52.037 -0.009 0.000 0.865 80 A CB 0.371 19.357 19.000 -0.024 0.000 1.165 80 A HN 0.098 nan 8.150 nan 0.000 0.513 81 L N 2.560 123.802 121.223 0.032 0.000 2.325 81 L HA 0.577 4.919 4.340 0.002 0.000 0.278 81 L C -0.742 176.175 176.870 0.079 0.000 1.023 81 L CA -0.953 53.913 54.840 0.043 0.000 0.811 81 L CB 1.736 43.813 42.059 0.029 0.000 1.249 81 L HN 0.620 nan 8.230 nan 0.000 0.431 82 L N 4.578 125.853 121.223 0.087 0.000 2.319 82 L HA 0.568 4.909 4.340 0.002 0.000 0.281 82 L C -1.007 175.928 176.870 0.108 0.000 1.005 82 L CA -0.002 54.922 54.840 0.140 0.000 0.828 82 L CB 1.224 43.381 42.059 0.164 0.000 1.227 82 L HN 0.412 nan 8.230 nan 0.000 0.415 83 L N 4.152 125.405 121.223 0.051 0.000 2.346 83 L HA 0.588 4.930 4.340 0.002 0.000 0.276 83 L C -0.333 176.392 176.870 -0.241 0.000 1.006 83 L CA -0.646 54.161 54.840 -0.055 0.000 0.817 83 L CB 2.071 44.096 42.059 -0.057 0.000 1.272 83 L HN 0.577 nan 8.230 nan 0.000 0.421 84 E N 1.655 121.648 120.200 -0.345 0.000 2.156 84 E HA 0.684 5.035 4.350 0.002 0.000 0.279 84 E C -0.267 176.106 176.600 -0.379 0.000 0.965 84 E CA -0.227 55.751 56.400 -0.703 0.000 0.789 84 E CB 1.706 31.007 29.700 -0.665 0.000 1.098 84 E HN 0.789 nan 8.360 nan 0.000 0.397 85 G N 1.494 110.085 108.800 -0.348 0.000 2.352 85 G HA2 -0.022 3.940 3.960 0.002 0.000 0.283 85 G HA3 -0.022 3.940 3.960 0.002 0.000 0.283 85 G C -1.164 173.651 174.900 -0.142 0.000 1.308 85 G CA -0.616 44.371 45.100 -0.188 0.000 0.892 85 G HN 0.421 nan 8.290 nan 0.000 0.504 86 V N 2.470 122.331 119.914 -0.088 0.000 2.485 86 V HA 0.181 4.302 4.120 0.002 0.000 0.287 86 V C -0.731 175.326 176.094 -0.062 0.000 1.022 86 V CA 0.096 62.360 62.300 -0.061 0.000 1.067 86 V CB 1.201 33.001 31.823 -0.038 0.000 0.967 86 V HN 0.592 nan 8.190 nan 0.000 0.479 87 P HA -0.236 nan 4.420 nan 0.000 0.215 87 P C 1.569 178.850 177.300 -0.031 0.000 1.163 87 P CA 2.137 65.209 63.100 -0.046 0.000 0.894 87 P CB 0.165 31.849 31.700 -0.027 0.000 0.791 88 A N -0.440 122.366 122.820 -0.023 0.000 1.933 88 A HA -0.205 4.116 4.320 0.002 0.000 0.218 88 A C 2.155 179.727 177.584 -0.020 0.000 1.175 88 A CA 1.528 53.554 52.037 -0.018 0.000 0.628 88 A CB -1.032 17.959 19.000 -0.016 0.000 0.814 88 A HN 0.085 nan 8.150 nan 0.000 0.444 89 E N 0.042 120.227 120.200 -0.025 0.000 2.106 89 E HA -0.079 4.272 4.350 0.002 0.000 0.192 89 E C 2.323 178.905 176.600 -0.029 0.000 0.984 89 E CA 1.176 57.561 56.400 -0.025 0.000 0.806 89 E CB -0.649 29.035 29.700 -0.027 0.000 0.750 89 E HN 0.573 nan 8.360 nan 0.000 0.458 90 A N 1.500 124.297 122.820 -0.039 0.000 1.902 90 A HA -0.149 4.172 4.320 0.002 0.000 0.217 90 A C 2.197 179.766 177.584 -0.024 0.000 1.181 90 A CA 1.033 53.045 52.037 -0.042 0.000 0.623 90 A CB -0.411 18.551 19.000 -0.064 0.000 0.818 90 A HN 0.121 nan 8.150 nan 0.000 0.443 91 I N -0.120 120.440 120.570 -0.017 0.000 2.226 91 I HA -0.203 3.969 4.170 0.002 0.000 0.245 91 I C 2.464 178.577 176.117 -0.008 0.000 1.100 91 I CA 1.247 62.544 61.300 -0.005 0.000 1.374 91 I CB -1.292 36.708 38.000 0.000 0.000 1.057 91 I HN 0.291 nan 8.210 nan 0.000 0.413 92 L N -0.139 121.078 121.223 -0.011 0.000 2.093 92 L HA -0.210 4.132 4.340 0.002 0.000 0.208 92 L C 2.641 179.505 176.870 -0.010 0.000 1.085 92 L CA 1.155 55.989 54.840 -0.009 0.000 0.755 92 L CB -0.519 41.534 42.059 -0.010 0.000 0.904 92 L HN 0.280 nan 8.230 nan 0.000 0.435 93 Q N -0.317 119.475 119.800 -0.012 0.000 2.084 93 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 93 Q C 2.447 178.441 176.000 -0.010 0.000 0.978 93 Q CA 1.565 57.361 55.803 -0.012 0.000 0.844 93 Q CB -0.253 28.476 28.738 -0.016 0.000 0.898 93 Q HN 0.559 nan 8.270 nan 0.000 0.426 94 A N 0.984 123.798 122.820 -0.010 0.000 1.933 94 A HA -0.101 4.220 4.320 0.002 0.000 0.218 94 A C 2.262 179.840 177.584 -0.009 0.000 1.175 94 A CA 1.518 53.550 52.037 -0.008 0.000 0.628 94 A CB -0.677 18.320 19.000 -0.005 0.000 0.814 94 A HN 0.395 nan 8.150 nan 0.000 0.444 95 A N -0.320 122.495 122.820 -0.009 0.000 1.930 95 A HA -0.117 4.204 4.320 0.002 0.000 0.217 95 A C 2.259 179.838 177.584 -0.009 0.000 1.175 95 A CA 1.376 53.407 52.037 -0.011 0.000 0.627 95 A CB -0.394 18.600 19.000 -0.009 0.000 0.815 95 A HN 0.541 nan 8.150 nan 0.000 0.443 96 R N -0.643 119.853 120.500 -0.007 0.000 2.066 96 R HA -0.023 4.318 4.340 0.002 0.000 0.232 96 R C 2.519 178.818 176.300 -0.001 0.000 1.131 96 R CA 1.173 57.271 56.100 -0.004 0.000 0.955 96 R CB -0.439 29.859 30.300 -0.003 0.000 0.851 96 R HN 0.489 nan 8.270 nan 0.000 0.432 97 A N 1.258 124.076 122.820 -0.003 0.000 1.933 97 A HA -0.127 4.195 4.320 0.002 0.000 0.218 97 A C 1.574 179.158 177.584 -0.000 0.000 1.175 97 A CA 1.245 53.282 52.037 -0.000 0.000 0.628 97 A CB -0.071 18.927 19.000 -0.002 0.000 0.814 97 A HN 0.155 nan 8.150 nan 0.000 0.444 98 E N 0.010 120.205 120.200 -0.008 0.000 2.465 98 E HA 0.029 4.380 4.350 0.002 0.000 0.191 98 E C -0.381 176.209 176.600 -0.016 0.000 1.053 98 E CA -0.039 56.350 56.400 -0.018 0.000 0.869 98 E CB 0.061 29.741 29.700 -0.034 0.000 0.977 98 E HN 0.375 nan 8.360 nan 0.000 0.483 99 K N 0.076 120.474 120.400 -0.003 0.000 3.156 99 K HA -0.194 4.127 4.320 0.002 0.000 0.266 99 K C 0.020 176.614 176.600 -0.010 0.000 0.966 99 K CA 0.772 57.061 56.287 0.003 0.000 0.719 99 K CB -2.422 30.094 32.500 0.025 0.000 1.333 99 K HN 0.235 nan 8.250 nan 0.000 0.468 100 A N 0.757 123.565 122.820 -0.020 0.000 2.498 100 A HA 0.056 4.377 4.320 0.002 0.000 0.239 100 A C 1.176 178.742 177.584 -0.029 0.000 1.068 100 A CA 0.263 52.282 52.037 -0.030 0.000 0.766 100 A CB 0.258 19.241 19.000 -0.028 0.000 1.003 100 A HN 0.319 nan 8.150 nan 0.000 0.497 101 D N -0.247 120.127 120.400 -0.044 0.000 2.355 101 D HA 0.197 4.839 4.640 0.002 0.000 0.206 101 D C -0.293 175.971 176.300 -0.060 0.000 1.010 101 D CA 0.701 54.669 54.000 -0.052 0.000 0.875 101 D CB 0.452 41.208 40.800 -0.074 0.000 0.966 101 D HN 0.337 nan 8.370 nan 0.000 0.512 102 L N 0.566 121.755 121.223 -0.056 0.000 2.505 102 L HA 0.416 4.757 4.340 0.002 0.000 0.259 102 L C -1.942 174.911 176.870 -0.029 0.000 0.952 102 L CA -0.572 54.241 54.840 -0.046 0.000 0.840 102 L CB 2.581 44.602 42.059 -0.063 0.000 1.358 102 L HN -0.258 nan 8.230 nan 0.000 0.409 103 I N 4.260 124.819 120.570 -0.017 0.000 2.404 103 I HA 0.566 4.737 4.170 0.002 0.000 0.293 103 I C -0.872 175.245 176.117 -0.001 0.000 0.992 103 I CA -0.933 60.362 61.300 -0.008 0.000 1.149 103 I CB 1.982 39.978 38.000 -0.007 0.000 1.315 103 I HN 0.265 nan 8.210 nan 0.000 0.446 104 V N 7.560 127.480 119.914 0.010 0.000 2.417 104 V HA 0.602 4.723 4.120 0.002 0.000 0.291 104 V C -0.083 176.028 176.094 0.027 0.000 1.024 104 V CA -0.475 61.836 62.300 0.018 0.000 0.861 104 V CB 1.482 33.323 31.823 0.029 0.000 0.985 104 V HN 0.782 nan 8.190 nan 0.000 0.436 105 M N 3.274 122.883 119.600 0.015 0.000 2.520 105 M HA 0.806 5.287 4.480 0.002 0.000 0.280 105 M C -0.058 176.237 176.300 -0.008 0.000 1.232 105 M CA -0.565 54.742 55.300 0.012 0.000 0.892 105 M CB 1.997 34.595 32.600 -0.002 0.000 1.728 105 M HN 0.597 nan 8.290 nan 0.000 0.475 106 G N 0.622 109.420 108.800 -0.004 0.000 2.594 106 G HA2 0.373 4.334 3.960 0.002 0.000 0.243 106 G HA3 0.373 4.334 3.960 0.002 0.000 0.243 106 G C 0.823 175.645 174.900 -0.130 0.000 1.229 106 G CA 0.082 45.167 45.100 -0.026 0.000 0.843 106 G HN 0.984 nan 8.290 nan 0.000 0.578 107 T N -1.037 113.381 114.554 -0.228 0.000 2.951 107 T HA 0.070 4.421 4.350 0.002 0.000 0.268 107 T C 1.108 175.599 174.700 -0.349 0.000 1.073 107 T CA 0.683 62.603 62.100 -0.299 0.000 1.134 107 T CB 0.047 68.722 68.868 -0.322 0.000 0.884 107 T HN 0.486 nan 8.240 nan 0.000 0.479 108 R N -0.606 119.613 120.500 -0.469 0.000 2.855 108 R HA 0.668 5.009 4.340 0.002 0.000 0.266 108 R C 0.221 176.424 176.300 -0.161 0.000 1.034 108 R CA -0.202 55.687 56.100 -0.352 0.000 0.944 108 R CB 1.934 31.953 30.300 -0.469 0.000 1.219 108 R HN 0.401 nan 8.270 nan 0.000 0.474 109 G N -0.139 108.634 108.800 -0.046 0.000 2.447 109 G HA2 -0.117 3.844 3.960 0.002 0.000 0.220 109 G HA3 -0.117 3.844 3.960 0.002 0.000 0.220 109 G C -0.007 174.892 174.900 -0.002 0.000 1.261 109 G CA -0.458 44.652 45.100 0.016 0.000 1.000 109 G HN 0.747 nan 8.290 nan 0.000 0.515 110 L N -1.618 119.615 121.223 0.017 0.000 5.188 110 L HA -0.156 4.185 4.340 0.002 0.000 0.431 110 L C 1.334 178.218 176.870 0.023 0.000 1.017 110 L CA 2.020 56.877 54.840 0.029 0.000 1.195 110 L CB -1.604 40.462 42.059 0.011 0.000 1.860 110 L HN 2.370 nan 8.230 nan 0.000 0.691 111 G N -2.517 106.294 108.800 0.018 0.000 2.554 111 G HA2 0.628 4.589 3.960 0.002 0.000 0.306 111 G HA3 0.628 4.589 3.960 0.002 0.000 0.306 111 G C 0.018 174.929 174.900 0.018 0.000 1.320 111 G CA 0.022 45.132 45.100 0.016 0.000 0.800 111 G HN 0.132 nan 8.290 nan 0.000 0.481 112 A N -1.095 121.736 122.820 0.018 0.000 2.195 112 A HA 0.620 4.941 4.320 0.002 0.000 0.210 112 A C 0.677 178.270 177.584 0.015 0.000 1.165 112 A CA 0.480 52.529 52.037 0.019 0.000 0.806 112 A CB -0.269 18.745 19.000 0.024 0.000 0.847 112 A HN 0.430 nan 8.150 nan 0.000 0.482 113 L N -0.689 120.541 121.223 0.011 0.000 2.365 113 L HA 0.753 5.094 4.340 0.002 0.000 0.273 113 L C 0.230 177.103 176.870 0.004 0.000 1.000 113 L CA -0.492 54.354 54.840 0.010 0.000 0.819 113 L CB 1.978 44.044 42.059 0.012 0.000 1.284 113 L HN 0.233 nan 8.230 nan 0.000 0.418 114 G N 0.759 109.563 108.800 0.006 0.000 2.495 114 G HA2 0.567 4.528 3.960 0.002 0.000 0.294 114 G HA3 0.567 4.528 3.960 0.002 0.000 0.294 114 G C -1.455 173.453 174.900 0.014 0.000 1.397 114 G CA -0.033 45.066 45.100 -0.001 0.000 0.790 114 G HN 0.657 nan 8.290 nan 0.000 0.486 115 S N -1.481 114.231 115.700 0.020 0.000 2.810 115 S HA 0.609 5.080 4.470 0.002 0.000 0.315 115 S C 0.888 175.510 174.600 0.037 0.000 1.138 115 S CA -0.791 57.438 58.200 0.048 0.000 0.889 115 S CB 1.325 64.584 63.200 0.097 0.000 1.236 115 S HN 0.555 nan 8.310 nan 0.000 0.548 116 L N 0.177 121.438 121.223 0.063 0.000 2.478 116 L HA 0.138 4.479 4.340 0.002 0.000 0.223 116 L C 1.873 178.798 176.870 0.092 0.000 1.140 116 L CA 0.678 55.550 54.840 0.055 0.000 0.842 116 L CB -0.473 41.623 42.059 0.061 0.000 0.953 116 L HN 0.709 nan 8.230 nan 0.000 0.452 117 F N 0.487 120.422 119.950 -0.025 0.000 2.094 117 F HA 0.154 4.682 4.527 0.002 0.000 0.291 117 F C 0.734 176.507 175.800 -0.045 0.000 1.109 117 F CA 0.863 58.846 58.000 -0.029 0.000 1.221 117 F CB 0.308 39.296 39.000 -0.020 0.000 1.014 117 F HN -0.256 nan 8.300 nan 0.000 0.473 118 L N -0.735 120.269 121.223 -0.364 0.000 2.518 118 L HA 0.481 4.822 4.340 0.002 0.000 0.257 118 L C 0.076 176.835 176.870 -0.184 0.000 0.980 118 L CA -0.963 53.621 54.840 -0.426 0.000 0.837 118 L CB 1.699 43.418 42.059 -0.567 0.000 1.410 118 L HN 0.113 nan 8.230 nan 0.000 0.410 119 G N -0.163 108.533 108.800 -0.173 0.000 2.594 119 G HA2 0.230 4.191 3.960 0.002 0.000 0.243 119 G HA3 0.230 4.191 3.960 0.002 0.000 0.243 119 G C 1.029 175.890 174.900 -0.066 0.000 1.229 119 G CA 0.317 45.360 45.100 -0.095 0.000 0.843 119 G HN 0.810 nan 8.290 nan 0.000 0.578 120 S N 0.044 115.725 115.700 -0.030 0.000 2.382 120 S HA -0.162 4.310 4.470 0.002 0.000 0.228 120 S C 1.907 176.494 174.600 -0.020 0.000 1.027 120 S CA 1.445 59.637 58.200 -0.013 0.000 0.991 120 S CB -0.189 63.011 63.200 0.000 0.000 0.823 120 S HN 0.558 nan 8.310 nan 0.000 0.469 121 Q N 1.494 121.278 119.800 -0.026 0.000 2.083 121 Q HA 0.100 4.442 4.340 0.002 0.000 0.198 121 Q C 2.560 178.539 176.000 -0.036 0.000 0.969 121 Q CA 1.511 57.299 55.803 -0.025 0.000 0.838 121 Q CB -0.927 27.799 28.738 -0.019 0.000 0.900 121 Q HN 0.641 nan 8.270 nan 0.000 0.436 122 S N 1.455 117.119 115.700 -0.060 0.000 2.368 122 S HA -0.198 4.273 4.470 0.002 0.000 0.225 122 S C 1.950 176.507 174.600 -0.073 0.000 1.030 122 S CA 1.404 59.557 58.200 -0.079 0.000 0.999 122 S CB -0.166 62.956 63.200 -0.130 0.000 0.844 122 S HN 0.426 nan 8.310 nan 0.000 0.459 123 Q N 1.032 120.790 119.800 -0.070 0.000 2.084 123 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 123 Q C 2.206 178.201 176.000 -0.009 0.000 0.978 123 Q CA 1.412 57.195 55.803 -0.033 0.000 0.844 123 Q CB -0.051 28.689 28.738 0.003 0.000 0.898 123 Q HN 0.285 nan 8.270 nan 0.000 0.426 124 R N -0.396 120.097 120.500 -0.010 0.000 2.092 124 R HA -0.067 4.275 4.340 0.002 0.000 0.231 124 R C 1.921 178.217 176.300 -0.007 0.000 1.119 124 R CA 1.556 57.654 56.100 -0.004 0.000 0.970 124 R CB -0.637 29.660 30.300 -0.006 0.000 0.864 124 R HN 0.218 nan 8.270 nan 0.000 0.440 125 V N -0.241 119.664 119.914 -0.015 0.000 2.358 125 V HA -0.194 3.927 4.120 0.002 0.000 0.246 125 V C 2.259 178.346 176.094 -0.011 0.000 1.047 125 V CA 1.696 63.988 62.300 -0.014 0.000 1.035 125 V CB -0.343 31.470 31.823 -0.018 0.000 0.658 125 V HN 0.183 nan 8.190 nan 0.000 0.452 126 V N 0.325 120.230 119.914 -0.015 0.000 2.407 126 V HA -0.258 3.864 4.120 0.002 0.000 0.248 126 V C 2.640 178.738 176.094 0.006 0.000 1.055 126 V CA 2.023 64.319 62.300 -0.007 0.000 1.049 126 V CB -0.958 30.860 31.823 -0.010 0.000 0.662 126 V HN 0.572 nan 8.190 nan 0.000 0.455 127 A N -0.848 121.977 122.820 0.009 0.000 1.968 127 A HA -0.097 4.224 4.320 0.002 0.000 0.217 127 A C 1.964 179.553 177.584 0.008 0.000 1.169 127 A CA 1.356 53.402 52.037 0.014 0.000 0.638 127 A CB -0.118 18.891 19.000 0.016 0.000 0.812 127 A HN 0.526 nan 8.150 nan 0.000 0.446 128 E N -0.806 119.396 120.200 0.003 0.000 2.601 128 E HA 0.345 4.696 4.350 0.002 0.000 0.219 128 E C 0.372 176.971 176.600 -0.001 0.000 0.964 128 E CA 0.370 56.771 56.400 0.001 0.000 1.050 128 E CB 0.123 29.823 29.700 -0.000 0.000 1.068 128 E HN 0.484 nan 8.360 nan 0.000 0.496 129 A N 3.066 125.885 122.820 -0.002 0.000 2.445 129 A HA 0.251 4.572 4.320 0.002 0.000 0.242 129 A C -1.310 176.272 177.584 -0.003 0.000 1.075 129 A CA -0.694 51.341 52.037 -0.004 0.000 0.777 129 A CB 0.071 19.068 19.000 -0.006 0.000 1.013 129 A HN -0.100 nan 8.150 nan 0.000 0.493 130 P HA 0.149 nan 4.420 nan 0.000 0.257 130 P C -0.149 177.148 177.300 -0.005 0.000 1.281 130 P CA 0.362 63.460 63.100 -0.003 0.000 0.826 130 P CB -0.755 30.943 31.700 -0.003 0.000 1.237 131 C N -4.157 115.139 119.300 -0.007 0.000 3.314 131 C HA 0.723 5.184 4.460 0.002 0.000 0.344 131 C C -3.083 171.900 174.990 -0.011 0.000 1.461 131 C CA -2.493 56.519 59.018 -0.011 0.000 1.249 131 C CB 0.890 28.620 27.740 -0.017 0.000 1.632 131 C HN -0.137 nan 8.230 nan 0.000 0.452 132 P HA 0.449 nan 4.420 nan 0.000 0.272 132 P C -0.964 176.329 177.300 -0.012 0.000 1.223 132 P CA -0.098 62.996 63.100 -0.011 0.000 0.784 132 P CB 0.587 32.279 31.700 -0.014 0.000 0.923 133 V N 3.426 123.335 119.914 -0.008 0.000 2.495 133 V HA 0.363 4.484 4.120 0.002 0.000 0.298 133 V C -0.137 175.953 176.094 -0.008 0.000 1.031 133 V CA -0.642 61.652 62.300 -0.010 0.000 0.871 133 V CB 1.706 33.521 31.823 -0.013 0.000 0.988 133 V HN 0.399 nan 8.190 nan 0.000 0.432 134 L N 5.995 127.215 121.223 -0.006 0.000 2.294 134 L HA 0.583 4.924 4.340 0.002 0.000 0.283 134 L C -0.954 175.912 176.870 -0.007 0.000 1.015 134 L CA -0.391 54.450 54.840 0.000 0.000 0.831 134 L CB 0.912 42.977 42.059 0.010 0.000 1.217 134 L HN 0.548 nan 8.230 nan 0.000 0.420 135 L N 5.627 126.839 121.223 -0.018 0.000 2.312 135 L HA 0.552 4.893 4.340 0.002 0.000 0.281 135 L C -0.648 176.208 176.870 -0.022 0.000 1.070 135 L CA -0.663 54.154 54.840 -0.038 0.000 0.805 135 L CB 1.794 43.812 42.059 -0.069 0.000 1.174 135 L HN 0.325 nan 8.230 nan 0.000 0.434 136 V N 3.791 123.693 119.914 -0.019 0.000 2.577 136 V HA 0.438 4.559 4.120 0.002 0.000 0.303 136 V C 0.062 176.167 176.094 0.018 0.000 1.042 136 V CA -0.717 61.588 62.300 0.008 0.000 0.872 136 V CB 1.980 33.823 31.823 0.032 0.000 0.998 136 V HN 0.734 nan 8.190 nan 0.000 0.423 137 R N 0.000 120.523 120.500 0.038 0.000 2.786 137 R HA 0.000 4.341 4.340 0.002 0.000 0.208 137 R CA 0.000 56.160 56.100 0.100 0.000 0.921 137 R CB 0.000 30.338 30.300 0.063 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535