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 1aa7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLLTEVETY VLSIIPSGPL KAEIAQRLED VFAGKNTDLE VLMEWLKTRP DATA SEQUENCE ILSPLTKGIL GFVFTLTVPS ERGLQRRRFV QNALNGNGDP NNMDKAVKLY DATA SEQUENCE RKLKREITFH GAKEISLSYS AGALASCMGL IYNRMGAVTT EVAFGLVCAT DATA SEQUENCE CEQIADSQ 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 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 S N 2.944 118.611 115.700 -0.054 0.000 3.416 2 S HA -0.117 nan 4.470 nan 0.000 0.534 2 S C 0.175 174.680 174.600 -0.158 0.000 0.664 2 S CA 0.270 58.413 58.200 -0.094 0.000 1.377 2 S CB 0.534 63.690 63.200 -0.072 0.000 1.037 2 S HN -0.071 8.216 8.310 -0.039 0.000 0.845 3 L N 5.917 127.016 121.223 -0.207 0.000 2.046 3 L HA -0.193 nan 4.340 nan 0.000 0.208 3 L C 0.301 176.891 176.870 -0.468 0.000 1.077 3 L CA 2.352 56.985 54.840 -0.345 0.000 0.747 3 L CB 0.136 42.013 42.059 -0.304 0.000 0.896 3 L HN 0.401 8.534 8.230 -0.161 0.000 0.432 4 L N -4.902 116.024 121.223 -0.494 0.000 2.127 4 L HA -0.390 nan 4.340 nan 0.000 0.211 4 L C 1.740 178.339 176.870 -0.452 0.000 1.089 4 L CA 2.812 57.178 54.840 -0.790 0.000 0.757 4 L CB -1.027 40.374 42.059 -1.096 0.000 0.899 4 L HN 0.026 8.021 8.230 -0.385 0.004 0.434 5 T N -4.413 110.017 114.554 -0.205 0.000 2.951 5 T HA -0.248 nan 4.350 nan 0.000 0.268 5 T C 1.974 176.648 174.700 -0.044 0.000 1.073 5 T CA 3.450 65.529 62.100 -0.036 0.000 1.134 5 T CB -0.642 68.218 68.868 -0.013 0.000 0.884 5 T HN -0.341 7.649 8.240 -0.214 0.122 0.479 6 E N 2.240 122.369 120.200 -0.118 0.000 2.047 6 E HA -0.273 nan 4.350 nan 0.000 0.191 6 E C 2.292 178.931 176.600 0.064 0.000 0.987 6 E CA 2.853 59.226 56.400 -0.045 0.000 0.799 6 E CB -0.295 29.323 29.700 -0.137 0.000 0.752 6 E HN -0.468 7.654 8.360 -0.198 0.118 0.449 7 V N 0.513 120.354 119.914 -0.122 0.000 2.282 7 V HA -0.451 nan 4.120 nan 0.000 0.249 7 V C 1.731 177.900 176.094 0.124 0.000 1.057 7 V CA 4.547 66.820 62.300 -0.045 0.000 1.032 7 V CB -0.883 30.671 31.823 -0.449 0.000 0.645 7 V HN 0.087 8.075 8.190 -0.337 0.000 0.447 8 E N -1.783 118.502 120.200 0.142 0.000 2.085 8 E HA -0.450 nan 4.350 nan 0.000 0.194 8 E C 2.029 178.682 176.600 0.088 0.000 0.994 8 E CA 3.501 60.008 56.400 0.179 0.000 0.801 8 E CB -0.072 29.768 29.700 0.234 0.000 0.743 8 E HN -0.001 8.343 8.360 0.085 0.067 0.453 9 T N -1.131 113.445 114.554 0.037 0.000 2.777 9 T HA -0.243 nan 4.350 nan 0.000 0.266 9 T C 2.092 176.750 174.700 -0.069 0.000 1.040 9 T CA 3.825 65.893 62.100 -0.054 0.000 1.141 9 T CB -0.911 67.868 68.868 -0.148 0.000 0.868 9 T HN -0.438 7.741 8.240 0.039 0.085 0.444 10 Y N 1.347 121.679 120.300 0.053 0.000 2.200 10 Y HA -0.332 nan 4.550 nan 0.000 0.290 10 Y C 2.358 178.283 175.900 0.042 0.000 1.137 10 Y CA 3.797 61.932 58.100 0.060 0.000 1.163 10 Y CB -0.435 38.080 38.460 0.092 0.000 0.988 10 Y HN -0.571 7.804 8.280 0.159 0.000 0.518 11 V N 0.409 120.440 119.914 0.195 0.000 2.358 11 V HA -0.382 nan 4.120 nan 0.000 0.246 11 V C 2.208 178.341 176.094 0.065 0.000 1.047 11 V CA 4.488 66.851 62.300 0.105 0.000 1.035 11 V CB -0.935 30.923 31.823 0.059 0.000 0.658 11 V HN 0.111 8.428 8.190 0.212 0.000 0.452 12 L N -2.219 119.035 121.223 0.053 0.000 2.217 12 L HA -0.278 nan 4.340 nan 0.000 0.211 12 L C 2.281 179.169 176.870 0.030 0.000 1.107 12 L CA 2.724 57.585 54.840 0.035 0.000 0.783 12 L CB -0.712 41.361 42.059 0.024 0.000 0.919 12 L HN 0.270 8.534 8.230 0.058 0.000 0.442 13 S N 0.440 116.157 115.700 0.028 0.000 2.440 13 S HA -0.260 nan 4.470 nan 0.000 0.238 13 S C 1.435 176.055 174.600 0.033 0.000 1.010 13 S CA 3.247 61.460 58.200 0.021 0.000 0.972 13 S CB -0.246 62.963 63.200 0.016 0.000 0.774 13 S HN -0.018 8.193 8.310 0.035 0.120 0.501 14 I N -6.125 114.471 120.570 0.043 0.000 3.860 14 I HA 0.121 nan 4.170 nan 0.000 0.319 14 I C -0.710 175.423 176.117 0.028 0.000 1.279 14 I CA -0.027 61.295 61.300 0.036 0.000 1.220 14 I CB 0.804 38.828 38.000 0.039 0.000 1.027 14 I HN -0.994 7.205 8.210 0.051 0.042 0.428 15 I N 1.887 122.475 120.570 0.029 0.000 2.396 15 I HA 0.228 nan 4.170 nan 0.000 0.292 15 I C -1.610 174.519 176.117 0.021 0.000 0.999 15 I CA -2.745 58.571 61.300 0.027 0.000 1.310 15 I CB 0.251 38.274 38.000 0.039 0.000 1.404 15 I HN -0.360 7.706 8.210 0.032 0.163 0.496 16 P HA 0.003 nan 4.420 nan 0.000 0.271 16 P C -1.055 176.254 177.300 0.015 0.000 1.216 16 P CA -0.177 62.930 63.100 0.011 0.000 0.771 16 P CB 0.159 31.862 31.700 0.005 0.000 0.864 17 S N 1.944 117.652 115.700 0.014 0.000 2.546 17 S HA -0.093 nan 4.470 nan 0.000 0.290 17 S C 0.267 174.877 174.600 0.016 0.000 1.290 17 S CA 1.677 59.886 58.200 0.015 0.000 1.069 17 S CB 0.460 63.667 63.200 0.011 0.000 0.846 17 S HN 0.051 8.368 8.310 0.011 0.000 0.495 18 G N 3.556 112.369 108.800 0.022 0.000 2.327 18 G HA2 -0.092 nan 3.960 nan 0.000 0.291 18 G HA3 -0.092 nan 3.960 nan 0.000 0.291 18 G C -2.369 172.551 174.900 0.033 0.000 1.290 18 G CA -0.126 44.988 45.100 0.022 0.000 0.857 18 G HN -0.268 8.037 8.290 0.025 0.000 0.520 19 P HA -0.096 nan 4.420 nan 0.000 0.218 19 P C 1.400 178.747 177.300 0.079 0.000 1.149 19 P CA 1.432 64.561 63.100 0.049 0.000 0.817 19 P CB 0.737 32.463 31.700 0.043 0.000 0.785 20 L N -0.637 120.633 121.223 0.078 0.000 2.046 20 L HA -0.310 nan 4.340 nan 0.000 0.208 20 L C 1.769 178.722 176.870 0.139 0.000 1.077 20 L CA 3.137 58.046 54.840 0.116 0.000 0.747 20 L CB -0.390 41.695 42.059 0.043 0.000 0.896 20 L HN -0.235 8.007 8.230 0.052 0.020 0.432 21 K N -1.570 118.882 120.400 0.088 0.000 2.280 21 K HA -0.357 nan 4.320 nan 0.000 0.202 21 K C 1.933 178.583 176.600 0.084 0.000 1.047 21 K CA 3.024 59.361 56.287 0.083 0.000 0.942 21 K CB -0.482 32.048 32.500 0.051 0.000 0.739 21 K HN 0.275 8.563 8.250 0.063 0.000 0.457 22 A N -0.634 122.233 122.820 0.079 0.000 1.874 22 A HA -0.114 nan 4.320 nan 0.000 0.214 22 A C 2.100 179.727 177.584 0.071 0.000 1.189 22 A CA 3.001 55.074 52.037 0.060 0.000 0.615 22 A CB -0.762 18.265 19.000 0.045 0.000 0.830 22 A HN -0.511 7.504 8.150 0.080 0.183 0.443 23 E N -0.234 120.037 120.200 0.120 0.000 2.077 23 E HA -0.357 nan 4.350 nan 0.000 0.193 23 E C 2.620 179.292 176.600 0.120 0.000 0.989 23 E CA 3.509 59.978 56.400 0.115 0.000 0.800 23 E CB -0.142 29.728 29.700 0.284 0.000 0.746 23 E HN -0.332 8.046 8.360 0.142 0.068 0.452 24 I N -0.850 119.886 120.570 0.276 0.000 2.179 24 I HA -0.513 nan 4.170 nan 0.000 0.242 24 I C 1.511 177.720 176.117 0.155 0.000 1.088 24 I CA 3.971 65.457 61.300 0.310 0.000 1.357 24 I CB -0.211 37.976 38.000 0.311 0.000 1.051 24 I HN 0.373 8.759 8.210 0.295 0.000 0.409 25 A N -1.475 121.395 122.820 0.084 0.000 1.908 25 A HA -0.395 nan 4.320 nan 0.000 0.218 25 A C 1.996 179.569 177.584 -0.019 0.000 1.181 25 A CA 3.260 55.309 52.037 0.020 0.000 0.627 25 A CB -1.057 17.956 19.000 0.022 0.000 0.818 25 A HN -0.529 7.679 8.150 0.097 0.000 0.445 26 Q N -1.257 118.533 119.800 -0.017 0.000 2.050 26 Q HA -0.321 nan 4.340 nan 0.000 0.202 26 Q C 2.449 178.397 176.000 -0.085 0.000 0.980 26 Q CA 2.772 58.544 55.803 -0.051 0.000 0.840 26 Q CB -0.372 28.330 28.738 -0.061 0.000 0.898 26 Q HN -0.164 8.109 8.270 0.005 0.000 0.424 27 R N -0.458 119.986 120.500 -0.094 0.000 2.073 27 R HA -0.310 nan 4.340 nan 0.000 0.234 27 R C 2.625 178.883 176.300 -0.070 0.000 1.134 27 R CA 3.538 59.562 56.100 -0.126 0.000 0.952 27 R CB -0.216 29.964 30.300 -0.200 0.000 0.850 27 R HN -0.529 7.626 8.270 -0.066 0.075 0.433 28 L N -0.946 120.239 121.223 -0.063 0.000 1.970 28 L HA -0.493 nan 4.340 nan 0.000 0.212 28 L C 1.941 178.397 176.870 -0.689 0.000 1.071 28 L CA 3.363 57.920 54.840 -0.471 0.000 0.751 28 L CB -0.528 41.182 42.059 -0.582 0.000 0.889 28 L HN 0.152 8.385 8.230 0.006 0.000 0.432 29 E N -1.174 118.830 120.200 -0.327 0.000 2.114 29 E HA -0.496 nan 4.350 nan 0.000 0.199 29 E C 2.702 179.281 176.600 -0.035 0.000 1.008 29 E CA 3.427 59.764 56.400 -0.105 0.000 0.810 29 E CB -0.422 29.259 29.700 -0.032 0.000 0.739 29 E HN -0.281 7.943 8.360 -0.226 0.000 0.456 30 D N -0.941 119.418 120.400 -0.068 0.000 2.117 30 D HA -0.184 nan 4.640 nan 0.000 0.198 30 D C 2.540 178.843 176.300 0.006 0.000 0.982 30 D CA 3.207 57.188 54.000 -0.032 0.000 0.828 30 D CB -0.172 40.588 40.800 -0.066 0.000 0.967 30 D HN -0.330 7.973 8.370 -0.101 0.006 0.464 31 V N -2.443 117.465 119.914 -0.011 0.000 2.453 31 V HA -0.185 nan 4.120 nan 0.000 0.247 31 V C 2.478 178.712 176.094 0.233 0.000 1.048 31 V CA 3.589 65.940 62.300 0.084 0.000 1.049 31 V CB -0.839 31.056 31.823 0.120 0.000 0.672 31 V HN -0.190 7.951 8.190 -0.081 0.000 0.457 32 F N 1.999 121.978 119.950 0.048 0.000 2.171 32 F HA -0.210 nan 4.527 nan 0.000 0.300 32 F C 1.777 177.585 175.800 0.013 0.000 1.090 32 F CA 1.035 59.047 58.000 0.020 0.000 1.293 32 F CB -1.468 37.527 39.000 -0.009 0.000 1.013 32 F HN 0.466 8.782 8.300 0.050 0.014 0.486 33 A N -4.618 118.326 122.820 0.206 0.000 2.206 33 A HA 0.012 nan 4.320 nan 0.000 0.211 33 A C 0.912 178.545 177.584 0.081 0.000 1.158 33 A CA 0.256 52.359 52.037 0.110 0.000 0.761 33 A CB 0.251 19.295 19.000 0.073 0.000 0.801 33 A HN -0.214 7.942 8.150 0.188 0.106 0.473 34 G N -1.790 107.068 108.800 0.097 0.000 2.179 34 G HA2 -0.214 nan 3.960 nan 0.000 0.220 34 G HA3 -0.214 nan 3.960 nan 0.000 0.220 34 G C -0.225 174.703 174.900 0.047 0.000 0.990 34 G CA -0.173 44.969 45.100 0.071 0.000 0.646 34 G HN -0.280 7.881 8.290 0.135 0.210 0.517 35 K N 2.601 123.022 120.400 0.035 0.000 2.307 35 K HA -0.188 nan 4.320 nan 0.000 0.285 35 K C -0.885 175.720 176.600 0.008 0.000 1.073 35 K CA -1.427 54.866 56.287 0.010 0.000 0.996 35 K CB -1.360 31.134 32.500 -0.009 0.000 0.994 35 K HN -0.274 8.001 8.250 0.042 0.000 0.452 36 N N 4.836 123.542 118.700 0.010 0.000 2.414 36 N HA -0.172 nan 4.740 nan 0.000 0.268 36 N C -1.038 174.465 175.510 -0.013 0.000 1.286 36 N CA 0.855 53.910 53.050 0.009 0.000 0.896 36 N CB 0.816 39.310 38.487 0.010 0.000 1.093 36 N HN -0.180 8.207 8.380 0.011 0.000 0.480 37 T N 4.999 119.540 114.554 -0.022 0.000 2.945 37 T HA 0.019 nan 4.350 nan 0.000 0.286 37 T C -0.871 173.802 174.700 -0.044 0.000 1.025 37 T CA -0.883 61.184 62.100 -0.055 0.000 1.039 37 T CB 2.415 71.221 68.868 -0.105 0.000 1.068 37 T HN -0.240 7.997 8.240 -0.004 0.000 0.497 38 D N 2.833 123.200 120.400 -0.054 0.000 2.367 38 D HA -0.008 nan 4.640 nan 0.000 0.255 38 D C 0.856 177.135 176.300 -0.035 0.000 1.300 38 D CA -0.975 53.005 54.000 -0.034 0.000 0.959 38 D CB -0.258 40.523 40.800 -0.033 0.000 1.064 38 D HN 0.183 8.511 8.370 -0.070 0.000 0.509 39 L N 7.798 129.017 121.223 -0.008 0.000 2.127 39 L HA -0.331 nan 4.340 nan 0.000 0.211 39 L C 0.755 177.651 176.870 0.043 0.000 1.089 39 L CA 2.854 57.704 54.840 0.015 0.000 0.757 39 L CB 0.297 42.389 42.059 0.055 0.000 0.899 39 L HN -0.059 8.172 8.230 0.002 0.000 0.434 40 E N -0.947 119.278 120.200 0.042 0.000 2.110 40 E HA -0.354 nan 4.350 nan 0.000 0.193 40 E C 2.265 178.900 176.600 0.059 0.000 0.988 40 E CA 3.489 59.926 56.400 0.062 0.000 0.804 40 E CB -0.027 29.700 29.700 0.045 0.000 0.745 40 E HN -0.391 8.136 8.360 0.027 -0.151 0.458 41 V N 0.852 120.779 119.914 0.022 0.000 2.379 41 V HA -0.295 nan 4.120 nan 0.000 0.245 41 V C 2.042 178.152 176.094 0.027 0.000 1.044 41 V CA 3.570 65.878 62.300 0.013 0.000 1.036 41 V CB -0.541 31.262 31.823 -0.033 0.000 0.664 41 V HN -0.514 7.718 8.190 0.004 -0.040 0.453 42 L N -0.476 120.728 121.223 -0.032 0.000 2.017 42 L HA -0.466 nan 4.340 nan 0.000 0.208 42 L C 1.983 178.928 176.870 0.126 0.000 1.073 42 L CA 3.489 58.284 54.840 -0.075 0.000 0.745 42 L CB 0.004 41.895 42.059 -0.279 0.000 0.894 42 L HN -0.068 8.130 8.230 -0.053 0.000 0.432 43 M N -3.005 116.694 119.600 0.164 0.000 2.159 43 M HA -0.388 nan 4.480 nan 0.000 0.263 43 M C 2.605 179.038 176.300 0.222 0.000 1.063 43 M CA 2.474 57.963 55.300 0.316 0.000 1.110 43 M CB -1.441 31.373 32.600 0.357 0.000 1.374 43 M HN 0.379 8.628 8.290 0.113 0.109 0.411 44 E N 0.114 120.401 120.200 0.145 0.000 2.072 44 E HA -0.269 nan 4.350 nan 0.000 0.191 44 E C 1.863 178.483 176.600 0.034 0.000 0.985 44 E CA 2.940 59.372 56.400 0.054 0.000 0.801 44 E CB -0.639 29.101 29.700 0.067 0.000 0.750 44 E HN -0.529 7.919 8.360 0.147 0.000 0.452 45 W N 0.415 121.672 121.300 -0.072 0.000 2.354 45 W HA -0.325 nan 4.660 nan 0.000 0.315 45 W C 2.026 178.495 176.519 -0.083 0.000 1.206 45 W CA 4.407 61.707 57.345 -0.076 0.000 1.290 45 W CB 0.066 29.481 29.460 -0.075 0.000 1.152 45 W HN -0.471 7.881 8.180 0.287 0.000 0.489 46 L N -2.024 119.208 121.223 0.016 0.000 1.989 46 L HA -0.630 nan 4.340 nan 0.000 0.211 46 L C 2.477 179.119 176.870 -0.380 0.000 1.071 46 L CA 3.370 58.112 54.840 -0.163 0.000 0.749 46 L CB -0.415 41.780 42.059 0.227 0.000 0.890 46 L HN 0.050 8.472 8.230 0.319 0.000 0.431 47 K N -0.377 119.673 120.400 -0.584 0.000 2.059 47 K HA -0.396 nan 4.320 nan 0.000 0.212 47 K C 1.939 178.235 176.600 -0.508 0.000 1.050 47 K CA 3.423 59.132 56.287 -0.964 0.000 0.927 47 K CB 0.083 31.954 32.500 -1.048 0.000 0.714 47 K HN 0.177 8.181 8.250 -0.410 0.000 0.447 48 T N -6.212 108.121 114.554 -0.369 0.000 3.194 48 T HA 0.151 nan 4.350 nan 0.000 0.251 48 T C 0.608 175.120 174.700 -0.313 0.000 1.132 48 T CA -0.505 61.429 62.100 -0.278 0.000 1.028 48 T CB -0.693 68.062 68.868 -0.187 0.000 0.976 48 T HN -0.161 7.878 8.240 -0.335 0.000 0.535 49 R N 3.841 124.089 120.500 -0.419 0.000 2.401 49 R HA 0.379 nan 4.340 nan 0.000 0.299 49 R C -1.471 174.674 176.300 -0.259 0.000 1.064 49 R CA -3.562 52.280 56.100 -0.430 0.000 1.000 49 R CB -1.367 28.581 30.300 -0.586 0.000 0.973 49 R HN -0.266 7.541 8.270 -0.452 0.191 0.438 50 P HA 0.254 nan 4.420 nan 0.000 0.279 50 P C 1.210 178.443 177.300 -0.111 0.000 1.282 50 P CA -0.576 62.447 63.100 -0.127 0.000 0.788 50 P CB 1.005 32.646 31.700 -0.097 0.000 1.139 51 I N -9.470 111.055 120.570 -0.075 0.000 4.135 51 I HA -0.498 nan 4.170 nan 0.000 0.105 51 I C -1.421 174.665 176.117 -0.051 0.000 0.503 51 I CA 1.659 62.926 61.300 -0.055 0.000 1.179 51 I CB -1.504 36.469 38.000 -0.044 0.000 1.044 51 I HN -0.022 8.147 8.210 -0.067 0.000 0.188 52 L N 1.575 122.755 121.223 -0.071 0.000 2.490 52 L HA -0.034 nan 4.340 nan 0.000 0.274 52 L C 0.130 176.977 176.870 -0.037 0.000 1.201 52 L CA -0.084 54.725 54.840 -0.053 0.000 0.869 52 L CB 0.197 42.212 42.059 -0.072 0.000 1.123 52 L HN -0.371 7.703 8.230 -0.100 0.096 0.484 53 S N 2.221 117.911 115.700 -0.016 0.000 2.585 53 S HA 0.182 nan 4.470 nan 0.000 0.273 53 S C -0.204 174.401 174.600 0.008 0.000 1.339 53 S CA -2.359 55.838 58.200 -0.006 0.000 1.028 53 S CB 0.920 64.119 63.200 -0.001 0.000 0.906 53 S HN -0.039 8.265 8.310 -0.010 0.000 0.528 54 P HA -0.166 nan 4.420 nan 0.000 0.219 54 P C 1.266 178.597 177.300 0.051 0.000 1.146 54 P CA 2.225 65.352 63.100 0.046 0.000 0.808 54 P CB 0.134 31.858 31.700 0.039 0.000 0.779 55 L N -3.241 117.996 121.223 0.023 0.000 2.005 55 L HA -0.327 nan 4.340 nan 0.000 0.207 55 L C 1.776 178.653 176.870 0.011 0.000 1.072 55 L CA 3.077 57.920 54.840 0.006 0.000 0.744 55 L CB -0.359 41.698 42.059 -0.003 0.000 0.895 55 L HN -0.214 7.998 8.230 0.016 0.028 0.433 56 T N 1.802 116.368 114.554 0.019 0.000 2.720 56 T HA -0.420 nan 4.350 nan 0.000 0.268 56 T C 2.100 176.834 174.700 0.056 0.000 1.037 56 T CA 5.239 67.355 62.100 0.027 0.000 1.144 56 T CB -0.579 68.302 68.868 0.021 0.000 0.864 56 T HN 0.009 8.259 8.240 0.016 0.000 0.444 57 K N 0.361 120.813 120.400 0.085 0.000 2.147 57 K HA -0.290 nan 4.320 nan 0.000 0.205 57 K C 2.581 179.315 176.600 0.223 0.000 1.049 57 K CA 3.103 59.498 56.287 0.181 0.000 0.936 57 K CB -0.336 32.284 32.500 0.200 0.000 0.722 57 K HN 0.080 8.362 8.250 0.065 0.007 0.446 58 G N -0.423 108.434 108.800 0.096 0.000 2.394 58 G HA2 -0.186 nan 3.960 nan 0.000 0.215 58 G HA3 -0.186 nan 3.960 nan 0.000 0.215 58 G C 0.985 175.847 174.900 -0.063 0.000 1.165 58 G CA 1.815 46.884 45.100 -0.052 0.000 0.784 58 G HN -0.375 7.834 8.290 0.078 0.127 0.535 59 I N 2.888 123.443 120.570 -0.024 0.000 2.226 59 I HA -0.505 nan 4.170 nan 0.000 0.245 59 I C 1.595 177.740 176.117 0.045 0.000 1.100 59 I CA 4.018 65.307 61.300 -0.018 0.000 1.374 59 I CB 0.035 38.020 38.000 -0.024 0.000 1.057 59 I HN -0.200 8.004 8.210 -0.010 0.000 0.413 60 L N -2.059 119.190 121.223 0.044 0.000 2.093 60 L HA -0.323 nan 4.340 nan 0.000 0.208 60 L C 2.257 179.183 176.870 0.093 0.000 1.085 60 L CA 3.055 57.888 54.840 -0.011 0.000 0.755 60 L CB -0.751 41.378 42.059 0.116 0.000 0.904 60 L HN 0.117 8.383 8.230 0.061 0.000 0.435 61 G N -0.971 107.941 108.800 0.187 0.000 2.446 61 G HA2 -0.398 nan 3.960 nan 0.000 0.217 61 G HA3 -0.398 nan 3.960 nan 0.000 0.217 61 G C 0.835 175.803 174.900 0.114 0.000 1.168 61 G CA 2.130 47.333 45.100 0.172 0.000 0.771 61 G HN -0.038 8.166 8.290 0.159 0.181 0.551 62 F N 2.731 122.593 119.950 -0.146 0.000 2.075 62 F HA -0.391 nan 4.527 nan 0.000 0.297 62 F C 1.693 177.536 175.800 0.071 0.000 1.113 62 F CA 3.870 61.825 58.000 -0.074 0.000 1.218 62 F CB 0.366 39.290 39.000 -0.126 0.000 0.984 62 F HN -0.145 8.105 8.300 0.092 0.105 0.472 63 V N -0.589 119.468 119.914 0.238 0.000 2.252 63 V HA -0.567 nan 4.120 nan 0.000 0.249 63 V C 1.967 178.091 176.094 0.049 0.000 1.056 63 V CA 4.607 66.971 62.300 0.108 0.000 1.022 63 V CB -1.056 30.721 31.823 -0.077 0.000 0.641 63 V HN 0.079 8.423 8.190 0.256 0.000 0.445 64 F N -2.726 117.315 119.950 0.151 0.000 2.126 64 F HA -0.394 nan 4.527 nan 0.000 0.299 64 F C 2.221 178.079 175.800 0.096 0.000 1.096 64 F CA 2.957 61.028 58.000 0.119 0.000 1.255 64 F CB -1.146 37.926 39.000 0.120 0.000 0.997 64 F HN 0.212 8.443 8.300 -0.114 0.000 0.479 65 T N -1.191 113.515 114.554 0.254 0.000 2.867 65 T HA -0.284 nan 4.350 nan 0.000 0.268 65 T C 1.889 176.629 174.700 0.067 0.000 1.057 65 T CA 2.859 65.049 62.100 0.151 0.000 1.136 65 T CB -0.228 68.734 68.868 0.156 0.000 0.874 65 T HN -0.400 7.984 8.240 0.239 0.000 0.466 66 L N 0.849 122.080 121.223 0.013 0.000 2.109 66 L HA -0.048 nan 4.340 nan 0.000 0.207 66 L C 1.747 178.705 176.870 0.146 0.000 1.086 66 L CA 2.235 57.069 54.840 -0.011 0.000 0.760 66 L CB 0.620 42.635 42.059 -0.073 0.000 0.910 66 L HN -0.297 7.828 8.230 0.001 0.106 0.437 67 T N -7.868 106.837 114.554 0.251 0.000 3.037 67 T HA -0.029 nan 4.350 nan 0.000 0.251 67 T C 0.353 175.211 174.700 0.263 0.000 1.079 67 T CA -0.269 62.026 62.100 0.324 0.000 1.067 67 T CB 0.555 69.724 68.868 0.502 0.000 0.948 67 T HN -0.343 7.956 8.240 0.251 0.092 0.496 68 V N 4.388 124.436 119.914 0.222 0.000 2.763 68 V HA 0.024 nan 4.120 nan 0.000 0.306 68 V C -1.231 174.929 176.094 0.111 0.000 1.059 68 V CA -1.490 60.905 62.300 0.159 0.000 1.138 68 V CB 0.214 32.116 31.823 0.132 0.000 0.940 68 V HN -0.299 8.030 8.190 0.230 0.000 0.489 69 P HA -0.038 nan 4.420 nan 0.000 0.214 69 P C -1.218 176.108 177.300 0.044 0.000 1.163 69 P CA 1.537 64.675 63.100 0.062 0.000 0.883 69 P CB 0.618 32.347 31.700 0.048 0.000 0.788 70 S N -1.203 114.519 115.700 0.036 0.000 2.532 70 S HA 0.211 nan 4.470 nan 0.000 0.299 70 S C -0.646 173.970 174.600 0.027 0.000 1.105 70 S CA -1.271 56.944 58.200 0.025 0.000 1.018 70 S CB 2.209 65.418 63.200 0.016 0.000 1.021 70 S HN -0.509 8.054 8.310 0.038 -0.231 0.483 71 E N 2.391 122.604 120.200 0.021 0.000 2.435 71 E HA -0.091 nan 4.350 nan 0.000 0.195 71 E C -0.278 176.333 176.600 0.017 0.000 1.029 71 E CA 0.788 57.202 56.400 0.023 0.000 0.865 71 E CB 0.375 30.081 29.700 0.010 0.000 0.833 71 E HN 0.460 8.828 8.360 0.014 0.000 0.510 72 R N -3.409 117.097 120.500 0.011 0.000 3.525 72 R HA -0.278 nan 4.340 nan 0.000 0.276 72 R C -0.880 175.424 176.300 0.006 0.000 1.116 72 R CA 0.246 56.351 56.100 0.008 0.000 0.745 72 R CB -2.645 27.661 30.300 0.011 0.000 1.185 72 R HN 0.054 8.284 8.270 0.010 0.046 0.454 73 G N -4.204 104.596 108.800 0.000 0.000 2.283 73 G HA2 -0.291 nan 3.960 nan 0.000 0.280 73 G HA3 -0.291 nan 3.960 nan 0.000 0.280 73 G C -0.446 174.454 174.900 -0.000 0.000 1.029 73 G CA 0.118 45.215 45.100 -0.004 0.000 0.840 73 G HN -0.020 8.252 8.290 -0.002 0.017 0.505 74 L N 0.001 121.228 121.223 0.006 0.000 2.349 74 L HA -0.022 nan 4.340 nan 0.000 0.275 74 L C -0.007 176.867 176.870 0.005 0.000 1.115 74 L CA -0.078 54.773 54.840 0.018 0.000 0.820 74 L CB 0.376 42.458 42.059 0.039 0.000 1.135 74 L HN -0.733 7.483 8.230 0.008 0.019 0.445 75 Q N 1.660 121.467 119.800 0.012 0.000 2.454 75 Q HA -0.083 nan 4.340 nan 0.000 0.247 75 Q C 0.044 176.045 176.000 0.002 0.000 1.028 75 Q CA -0.474 55.327 55.803 -0.003 0.000 0.910 75 Q CB 0.857 29.603 28.738 0.012 0.000 1.276 75 Q HN 0.109 8.393 8.270 0.023 0.000 0.489 76 R N 0.483 120.957 120.500 -0.044 0.000 2.734 76 R HA -0.006 nan 4.340 nan 0.000 0.266 76 R C 0.472 176.823 176.300 0.086 0.000 1.044 76 R CA -0.155 55.921 56.100 -0.040 0.000 1.128 76 R CB 0.086 30.260 30.300 -0.211 0.000 1.010 76 R HN 0.234 8.464 8.270 -0.067 0.000 0.461 77 R N 2.027 122.626 120.500 0.166 0.000 2.297 77 R HA 0.238 nan 4.340 nan 0.000 0.308 77 R C 0.600 176.919 176.300 0.032 0.000 1.029 77 R CA -1.814 54.328 56.100 0.070 0.000 0.929 77 R CB 0.767 30.994 30.300 -0.122 0.000 1.046 77 R HN 0.308 8.777 8.270 0.332 0.000 0.461 78 R N 6.427 126.988 120.500 0.101 0.000 2.105 78 R HA -0.320 nan 4.340 nan 0.000 0.239 78 R C 1.968 178.326 176.300 0.096 0.000 1.135 78 R CA 3.826 59.986 56.100 0.100 0.000 0.967 78 R CB -0.278 30.093 30.300 0.118 0.000 0.861 78 R HN 0.718 9.072 8.270 0.140 0.000 0.442 79 F N -5.561 114.420 119.950 0.050 0.000 2.216 79 F HA -0.143 nan 4.527 nan 0.000 0.300 79 F C 0.805 176.606 175.800 0.002 0.000 1.085 79 F CA 2.427 60.440 58.000 0.023 0.000 1.326 79 F CB -1.302 37.708 39.000 0.017 0.000 1.027 79 F HN -0.111 8.426 8.300 0.395 0.000 0.497 80 V N 1.127 120.658 119.914 -0.638 0.000 2.379 80 V HA -0.390 nan 4.120 nan 0.000 0.243 80 V C 1.930 177.859 176.094 -0.276 0.000 1.035 80 V CA 3.292 65.238 62.300 -0.591 0.000 1.035 80 V CB -0.939 30.320 31.823 -0.939 0.000 0.673 80 V HN -0.621 6.985 8.190 -0.768 0.122 0.457 81 Q N -0.867 118.887 119.800 -0.077 0.000 2.096 81 Q HA -0.410 nan 4.340 nan 0.000 0.204 81 Q C 1.740 177.747 176.000 0.012 0.000 0.982 81 Q CA 3.376 59.212 55.803 0.056 0.000 0.850 81 Q CB -0.087 28.718 28.738 0.111 0.000 0.901 81 Q HN 0.213 8.450 8.270 -0.055 0.000 0.422 82 N N -2.668 116.038 118.700 0.009 0.000 2.216 82 N HA -0.051 nan 4.740 nan 0.000 0.183 82 N C 1.651 177.163 175.510 0.004 0.000 1.017 82 N CA 2.102 55.164 53.050 0.020 0.000 0.861 82 N CB 0.358 38.873 38.487 0.047 0.000 0.986 82 N HN -0.180 8.200 8.380 0.010 0.007 0.428 83 A N 0.145 122.955 122.820 -0.015 0.000 1.968 83 A HA -0.060 nan 4.320 nan 0.000 0.217 83 A C 1.082 178.633 177.584 -0.055 0.000 1.169 83 A CA 2.398 54.421 52.037 -0.024 0.000 0.638 83 A CB 0.035 19.024 19.000 -0.019 0.000 0.812 83 A HN -0.529 7.518 8.150 -0.030 0.085 0.446 84 L N -3.769 117.405 121.223 -0.080 0.000 2.848 84 L HA 0.191 nan 4.340 nan 0.000 0.240 84 L C -0.958 175.884 176.870 -0.047 0.000 1.232 84 L CA -1.277 53.510 54.840 -0.089 0.000 1.031 84 L CB -1.280 40.697 42.059 -0.137 0.000 1.338 84 L HN -0.152 8.026 8.230 -0.087 0.000 0.509 85 N N -1.187 117.497 118.700 -0.026 0.000 2.268 85 N HA -0.022 nan 4.740 nan 0.000 0.204 85 N C 1.122 176.623 175.510 -0.015 0.000 1.124 85 N CA -1.289 51.753 53.050 -0.013 0.000 0.838 85 N CB -0.407 38.081 38.487 0.001 0.000 0.994 85 N HN -0.887 7.413 8.380 -0.025 0.066 0.489 86 G N -0.549 108.238 108.800 -0.023 0.000 2.258 86 G HA2 -0.493 nan 3.960 nan 0.000 0.274 86 G HA3 -0.493 nan 3.960 nan 0.000 0.274 86 G C -0.075 174.821 174.900 -0.007 0.000 1.021 86 G CA 1.014 46.104 45.100 -0.017 0.000 0.798 86 G HN 0.440 8.643 8.290 -0.032 0.067 0.507 87 N N -3.147 115.550 118.700 -0.005 0.000 2.741 87 N HA -0.403 nan 4.740 nan 0.000 0.251 87 N C 0.528 176.039 175.510 0.002 0.000 1.112 87 N CA 1.065 54.115 53.050 -0.000 0.000 0.750 87 N CB -1.576 36.911 38.487 0.001 0.000 1.119 87 N HN 0.055 8.588 8.380 -0.008 -0.157 0.561 88 G N -4.190 104.610 108.800 0.001 0.000 2.233 88 G HA2 -0.456 nan 3.960 nan 0.000 0.270 88 G HA3 -0.456 nan 3.960 nan 0.000 0.270 88 G C -0.956 173.946 174.900 0.003 0.000 1.011 88 G CA 0.678 45.780 45.100 0.002 0.000 0.762 88 G HN 0.033 8.257 8.290 -0.002 0.065 0.511 89 D N 0.531 120.933 120.400 0.003 0.000 2.312 89 D HA 0.319 nan 4.640 nan 0.000 0.252 89 D C -1.158 175.146 176.300 0.007 0.000 1.150 89 D CA -2.743 51.260 54.000 0.006 0.000 0.870 89 D CB 1.006 41.810 40.800 0.006 0.000 1.153 89 D HN -0.624 7.595 8.370 0.001 0.152 0.457 90 P HA -0.188 nan 4.420 nan 0.000 0.218 90 P C 1.009 178.318 177.300 0.016 0.000 1.148 90 P CA 2.355 65.462 63.100 0.011 0.000 0.822 90 P CB 0.206 31.913 31.700 0.010 0.000 0.784 91 N N -2.757 115.954 118.700 0.017 0.000 2.216 91 N HA -0.229 nan 4.740 nan 0.000 0.183 91 N C 2.061 177.590 175.510 0.032 0.000 1.017 91 N CA 3.245 56.310 53.050 0.025 0.000 0.861 91 N CB -0.434 38.067 38.487 0.022 0.000 0.986 91 N HN -0.404 8.098 8.380 0.015 -0.113 0.428 92 N N 1.847 120.562 118.700 0.024 0.000 2.084 92 N HA -0.222 nan 4.740 nan 0.000 0.190 92 N C 2.130 177.650 175.510 0.016 0.000 1.030 92 N CA 2.936 56.001 53.050 0.024 0.000 0.849 92 N CB -0.262 38.231 38.487 0.010 0.000 1.012 92 N HN -0.535 8.070 8.380 0.018 -0.215 0.423 93 M N -0.793 118.813 119.600 0.009 0.000 2.159 93 M HA -0.408 nan 4.480 nan 0.000 0.263 93 M C 1.872 178.180 176.300 0.012 0.000 1.063 93 M CA 4.374 59.675 55.300 0.002 0.000 1.110 93 M CB -0.218 32.383 32.600 0.001 0.000 1.374 93 M HN 0.048 8.343 8.290 0.009 0.000 0.411 94 D N 0.007 120.422 120.400 0.025 0.000 2.097 94 D HA -0.281 nan 4.640 nan 0.000 0.195 94 D C 2.197 178.529 176.300 0.054 0.000 0.989 94 D CA 3.506 57.529 54.000 0.037 0.000 0.827 94 D CB -0.008 40.815 40.800 0.038 0.000 0.966 94 D HN -0.013 8.173 8.370 0.024 0.199 0.456 95 K N -0.839 119.605 120.400 0.074 0.000 2.148 95 K HA -0.222 nan 4.320 nan 0.000 0.204 95 K C 2.291 178.887 176.600 -0.007 0.000 1.050 95 K CA 2.692 59.062 56.287 0.137 0.000 0.942 95 K CB -0.293 32.346 32.500 0.232 0.000 0.724 95 K HN -0.304 7.984 8.250 0.065 0.000 0.446 96 A N -0.458 122.336 122.820 -0.043 0.000 1.933 96 A HA -0.143 nan 4.320 nan 0.000 0.218 96 A C 2.239 179.790 177.584 -0.056 0.000 1.175 96 A CA 3.178 55.150 52.037 -0.108 0.000 0.628 96 A CB -0.783 18.174 19.000 -0.071 0.000 0.814 96 A HN 0.112 8.162 8.150 -0.002 0.099 0.444 97 V N -0.980 118.939 119.914 0.008 0.000 2.453 97 V HA -0.462 nan 4.120 nan 0.000 0.247 97 V C 2.142 178.279 176.094 0.073 0.000 1.048 97 V CA 4.395 66.746 62.300 0.085 0.000 1.049 97 V CB -0.883 30.984 31.823 0.073 0.000 0.672 97 V HN -0.075 8.110 8.190 0.008 0.009 0.457 98 K N -0.338 120.079 120.400 0.029 0.000 2.025 98 K HA -0.312 nan 4.320 nan 0.000 0.207 98 K C 2.221 178.797 176.600 -0.040 0.000 1.049 98 K CA 3.364 59.675 56.287 0.040 0.000 0.933 98 K CB -0.320 32.263 32.500 0.139 0.000 0.714 98 K HN -0.583 7.597 8.250 0.031 0.088 0.438 99 L N -0.203 120.855 121.223 -0.275 0.000 2.012 99 L HA -0.363 nan 4.340 nan 0.000 0.210 99 L C 1.216 177.998 176.870 -0.148 0.000 1.073 99 L CA 2.835 57.392 54.840 -0.472 0.000 0.748 99 L CB -0.663 40.825 42.059 -0.951 0.000 0.891 99 L HN 0.175 8.102 8.230 -0.325 0.108 0.431 100 Y N -0.629 119.560 120.300 -0.185 0.000 2.102 100 Y HA -0.559 nan 4.550 nan 0.000 0.280 100 Y C 1.542 177.403 175.900 -0.066 0.000 1.178 100 Y CA 2.951 60.988 58.100 -0.105 0.000 1.146 100 Y CB -0.521 37.892 38.460 -0.078 0.000 0.968 100 Y HN -0.158 8.137 8.280 0.024 0.000 0.504 101 R N -1.962 118.369 120.500 -0.282 0.000 2.083 101 R HA -0.457 nan 4.340 nan 0.000 0.237 101 R C 2.271 178.441 176.300 -0.217 0.000 1.137 101 R CA 4.009 59.912 56.100 -0.328 0.000 0.951 101 R CB -0.204 30.004 30.300 -0.154 0.000 0.851 101 R HN -0.431 7.777 8.270 -0.096 0.005 0.434 102 K N -1.839 118.492 120.400 -0.115 0.000 2.097 102 K HA -0.243 nan 4.320 nan 0.000 0.205 102 K C 2.875 179.433 176.600 -0.070 0.000 1.050 102 K CA 2.859 59.110 56.287 -0.061 0.000 0.938 102 K CB -0.416 32.087 32.500 0.006 0.000 0.718 102 K HN -0.732 7.386 8.250 -0.091 0.077 0.442 103 L N -0.787 120.389 121.223 -0.078 0.000 2.141 103 L HA -0.299 nan 4.340 nan 0.000 0.209 103 L C 2.280 179.113 176.870 -0.062 0.000 1.094 103 L CA 2.718 57.531 54.840 -0.045 0.000 0.763 103 L CB -0.581 41.482 42.059 0.006 0.000 0.908 103 L HN 0.295 8.389 8.230 -0.090 0.082 0.437 104 K N -0.913 119.397 120.400 -0.150 0.000 2.280 104 K HA -0.261 nan 4.320 nan 0.000 0.202 104 K C 1.321 177.867 176.600 -0.090 0.000 1.047 104 K CA 2.626 58.824 56.287 -0.149 0.000 0.942 104 K CB -0.382 31.949 32.500 -0.281 0.000 0.739 104 K HN -0.074 8.016 8.250 -0.238 0.017 0.457 105 R N -3.985 116.467 120.500 -0.080 0.000 2.300 105 R HA -0.025 nan 4.340 nan 0.000 0.199 105 R C -0.048 176.235 176.300 -0.028 0.000 0.920 105 R CA 0.070 56.140 56.100 -0.050 0.000 1.046 105 R CB 0.567 30.839 30.300 -0.046 0.000 0.984 105 R HN -0.604 7.450 8.270 -0.093 0.160 0.493 106 E N -0.468 119.718 120.200 -0.024 0.000 2.319 106 E HA 0.018 nan 4.350 nan 0.000 0.268 106 E C -0.721 175.879 176.600 -0.000 0.000 1.050 106 E CA -0.299 56.096 56.400 -0.008 0.000 0.878 106 E CB 0.842 30.537 29.700 -0.009 0.000 1.066 106 E HN -0.453 7.693 8.360 -0.034 0.194 0.406 107 I N -1.024 119.554 120.570 0.014 0.000 4.557 107 I HA 0.203 nan 4.170 nan 0.000 0.333 107 I C -0.771 175.373 176.117 0.045 0.000 1.332 107 I CA -0.265 61.048 61.300 0.021 0.000 1.240 107 I CB 1.289 39.299 38.000 0.017 0.000 1.312 107 I HN 0.097 8.319 8.210 0.019 0.000 0.457 108 T N -2.383 112.207 114.554 0.061 0.000 2.924 108 T HA 0.407 nan 4.350 nan 0.000 0.291 108 T C 0.225 175.000 174.700 0.125 0.000 1.045 108 T CA -1.770 60.397 62.100 0.111 0.000 1.015 108 T CB 2.842 71.790 68.868 0.133 0.000 1.103 108 T HN -0.766 7.501 8.240 0.044 0.000 0.496 109 F N 2.591 122.545 119.950 0.006 0.000 2.102 109 F HA -0.312 nan 4.527 nan 0.000 0.298 109 F C 0.876 176.609 175.800 -0.112 0.000 1.105 109 F CA 3.182 61.147 58.000 -0.060 0.000 1.239 109 F CB 0.097 39.031 39.000 -0.109 0.000 0.991 109 F HN 0.471 8.965 8.300 0.324 0.000 0.474 110 H N -2.478 116.528 119.070 -0.106 0.000 2.395 110 H HA -0.158 nan 4.556 nan 0.000 0.299 110 H C 2.558 177.789 175.328 -0.162 0.000 1.070 110 H CA 4.498 60.416 56.048 -0.217 0.000 1.356 110 H CB -0.495 29.270 29.762 0.006 0.000 1.401 110 H HN 0.167 8.566 8.280 0.198 0.000 0.524 111 G N -1.685 107.134 108.800 0.032 0.000 2.402 111 G HA2 -0.351 nan 3.960 nan 0.000 0.216 111 G HA3 -0.351 nan 3.960 nan 0.000 0.216 111 G C 0.323 175.197 174.900 -0.044 0.000 1.162 111 G CA 1.747 46.851 45.100 0.007 0.000 0.777 111 G HN -0.324 8.011 8.290 0.075 0.000 0.539 112 A N 1.687 124.457 122.820 -0.084 0.000 1.873 112 A HA -0.217 nan 4.320 nan 0.000 0.215 112 A C 1.584 179.073 177.584 -0.158 0.000 1.186 112 A CA 2.974 54.952 52.037 -0.099 0.000 0.616 112 A CB -0.728 18.219 19.000 -0.088 0.000 0.823 112 A HN -0.380 7.715 8.150 -0.080 0.007 0.442 113 K N -1.384 118.828 120.400 -0.314 0.000 2.097 113 K HA -0.356 nan 4.320 nan 0.000 0.206 113 K C 2.180 178.677 176.600 -0.171 0.000 1.049 113 K CA 3.400 59.478 56.287 -0.348 0.000 0.933 113 K CB -0.055 32.042 32.500 -0.672 0.000 0.717 113 K HN 0.018 8.012 8.250 -0.427 0.000 0.442 114 E N -1.545 118.589 120.200 -0.109 0.000 2.051 114 E HA -0.331 nan 4.350 nan 0.000 0.192 114 E C 2.608 179.204 176.600 -0.007 0.000 0.991 114 E CA 2.988 59.366 56.400 -0.037 0.000 0.799 114 E CB 0.032 29.726 29.700 -0.011 0.000 0.748 114 E HN -0.228 7.950 8.360 -0.124 0.108 0.449 115 I N -4.255 116.319 120.570 0.007 0.000 2.394 115 I HA -0.293 nan 4.170 nan 0.000 0.251 115 I C 2.254 178.462 176.117 0.152 0.000 1.136 115 I CA 3.156 64.498 61.300 0.070 0.000 1.425 115 I CB 0.011 38.056 38.000 0.075 0.000 1.079 115 I HN -0.443 7.758 8.210 -0.016 0.000 0.425 116 S N 2.280 118.022 115.700 0.070 0.000 2.368 116 S HA -0.249 nan 4.470 nan 0.000 0.225 116 S C 2.266 176.943 174.600 0.129 0.000 1.030 116 S CA 3.753 62.004 58.200 0.085 0.000 0.999 116 S CB -0.296 62.880 63.200 -0.040 0.000 0.844 116 S HN -0.191 8.107 8.310 -0.003 0.010 0.459 117 L N -0.088 121.162 121.223 0.046 0.000 2.450 117 L HA -0.213 nan 4.340 nan 0.000 0.224 117 L C 0.926 177.816 176.870 0.034 0.000 1.149 117 L CA 2.217 57.075 54.840 0.030 0.000 0.816 117 L CB -0.385 41.675 42.059 0.001 0.000 0.932 117 L HN -0.295 7.939 8.230 0.006 0.000 0.449 118 S N -2.518 113.205 115.700 0.039 0.000 2.603 118 S HA -0.142 nan 4.470 nan 0.000 0.220 118 S C 0.119 174.585 174.600 -0.223 0.000 0.967 118 S CA 0.661 58.804 58.200 -0.093 0.000 0.920 118 S CB 0.747 63.853 63.200 -0.156 0.000 0.773 118 S HN -0.682 7.525 8.310 0.094 0.159 0.529 119 Y N 1.660 121.946 120.300 -0.022 0.000 2.487 119 Y HA 0.072 nan 4.550 nan 0.000 0.337 119 Y C -0.430 175.457 175.900 -0.020 0.000 1.076 119 Y CA -0.647 57.441 58.100 -0.019 0.000 1.115 119 Y CB 2.315 40.763 38.460 -0.020 0.000 1.235 119 Y HN -0.157 8.074 8.280 0.227 0.185 0.468 120 S N 2.619 118.400 115.700 0.136 0.000 2.584 120 S HA -0.063 nan 4.470 nan 0.000 0.270 120 S C 0.827 175.465 174.600 0.063 0.000 1.346 120 S CA -0.657 57.585 58.200 0.070 0.000 1.018 120 S CB 1.195 64.424 63.200 0.048 0.000 0.899 120 S HN 0.029 8.435 8.310 0.161 0.000 0.542 121 A N 2.662 125.501 122.820 0.031 0.000 1.940 121 A HA -0.225 nan 4.320 nan 0.000 0.219 121 A C 2.253 179.838 177.584 0.000 0.000 1.176 121 A CA 3.167 55.211 52.037 0.011 0.000 0.631 121 A CB -0.706 18.296 19.000 0.004 0.000 0.814 121 A HN 0.601 8.766 8.150 0.025 0.000 0.446 122 G N -2.284 106.521 108.800 0.009 0.000 2.418 122 G HA2 -0.345 nan 3.960 nan 0.000 0.217 122 G HA3 -0.345 nan 3.960 nan 0.000 0.217 122 G C 0.849 175.747 174.900 -0.003 0.000 1.158 122 G CA 1.366 46.467 45.100 0.001 0.000 0.771 122 G HN 0.289 8.574 8.290 0.017 0.015 0.545 123 A N 1.667 124.500 122.820 0.021 0.000 1.930 123 A HA -0.142 nan 4.320 nan 0.000 0.217 123 A C 2.169 179.729 177.584 -0.040 0.000 1.175 123 A CA 2.507 54.553 52.037 0.016 0.000 0.627 123 A CB -0.677 18.385 19.000 0.104 0.000 0.815 123 A HN -0.692 7.483 8.150 0.042 0.000 0.443 124 L N -1.673 119.532 121.223 -0.030 0.000 2.056 124 L HA -0.404 nan 4.340 nan 0.000 0.207 124 L C 2.167 178.968 176.870 -0.114 0.000 1.078 124 L CA 2.909 57.702 54.840 -0.078 0.000 0.749 124 L CB -0.306 41.723 42.059 -0.049 0.000 0.901 124 L HN 0.037 8.192 8.230 0.009 0.081 0.433 125 A N -1.652 121.112 122.820 -0.093 0.000 1.930 125 A HA -0.337 nan 4.320 nan 0.000 0.217 125 A C 2.185 179.701 177.584 -0.113 0.000 1.175 125 A CA 3.321 55.288 52.037 -0.117 0.000 0.627 125 A CB -1.011 17.941 19.000 -0.081 0.000 0.815 125 A HN 0.367 8.479 8.150 -0.062 0.000 0.443 126 S N -1.500 114.153 115.700 -0.079 0.000 2.383 126 S HA -0.233 nan 4.470 nan 0.000 0.227 126 S C 1.927 176.476 174.600 -0.084 0.000 1.026 126 S CA 3.320 61.481 58.200 -0.065 0.000 0.981 126 S CB -0.211 62.964 63.200 -0.042 0.000 0.818 126 S HN -0.366 7.905 8.310 -0.064 0.000 0.472 127 C N 2.873 122.109 119.300 -0.108 0.000 2.429 127 C HA -0.302 nan 4.460 nan 0.000 0.277 127 C C 1.911 176.825 174.990 -0.128 0.000 1.262 127 C CA 4.002 62.947 59.018 -0.121 0.000 1.733 127 C CB -1.690 25.965 27.740 -0.142 0.000 2.010 127 C HN -0.053 8.034 8.230 -0.108 0.078 0.483 128 M N -1.259 118.225 119.600 -0.194 0.000 2.108 128 M HA -0.455 nan 4.480 nan 0.000 0.261 128 M C 2.313 178.552 176.300 -0.101 0.000 1.066 128 M CA 4.261 59.364 55.300 -0.329 0.000 1.107 128 M CB -0.223 31.995 32.600 -0.636 0.000 1.356 128 M HN 0.064 8.234 8.290 -0.200 0.000 0.406 129 G N -1.098 107.665 108.800 -0.062 0.000 2.422 129 G HA2 -0.325 nan 3.960 nan 0.000 0.218 129 G HA3 -0.325 nan 3.960 nan 0.000 0.218 129 G C 0.626 175.579 174.900 0.088 0.000 1.146 129 G CA 1.836 46.975 45.100 0.066 0.000 0.769 129 G HN -0.102 8.043 8.290 -0.109 0.080 0.547 130 L N 1.706 122.920 121.223 -0.014 0.000 2.046 130 L HA -0.310 nan 4.340 nan 0.000 0.208 130 L C 1.449 178.263 176.870 -0.093 0.000 1.077 130 L CA 2.978 57.766 54.840 -0.087 0.000 0.747 130 L CB 0.154 42.109 42.059 -0.173 0.000 0.896 130 L HN -0.178 7.928 8.230 -0.048 0.095 0.432 131 I N -2.246 118.315 120.570 -0.015 0.000 2.286 131 I HA -0.384 nan 4.170 nan 0.000 0.245 131 I C 2.549 178.762 176.117 0.159 0.000 1.104 131 I CA 2.437 63.768 61.300 0.052 0.000 1.397 131 I CB -1.256 36.855 38.000 0.186 0.000 1.072 131 I HN -0.263 7.946 8.210 -0.000 0.000 0.417 132 Y N 2.710 123.146 120.300 0.227 0.000 2.114 132 Y HA -0.557 nan 4.550 nan 0.000 0.282 132 Y C 1.402 177.321 175.900 0.032 0.000 1.165 132 Y CA 4.075 62.284 58.100 0.181 0.000 1.148 132 Y CB -0.158 38.469 38.460 0.278 0.000 0.972 132 Y HN 0.511 8.976 8.280 0.490 0.110 0.504 133 N N -2.911 115.757 118.700 -0.052 0.000 2.521 133 N HA -0.090 nan 4.740 nan 0.000 0.188 133 N C -0.469 174.956 175.510 -0.142 0.000 1.146 133 N CA 1.099 54.059 53.050 -0.150 0.000 0.893 133 N CB -0.048 38.419 38.487 -0.034 0.000 0.975 133 N HN -0.161 8.182 8.380 0.123 0.111 0.451 134 R N -4.686 115.737 120.500 -0.128 0.000 3.770 134 R HA -0.390 nan 4.340 nan 0.000 0.305 134 R C 0.616 176.854 176.300 -0.105 0.000 1.184 134 R CA 1.405 57.437 56.100 -0.113 0.000 0.823 134 R CB -2.319 27.912 30.300 -0.115 0.000 1.285 134 R HN 0.101 8.082 8.270 -0.107 0.225 0.499 135 M N -4.014 115.511 119.600 -0.125 0.000 2.595 135 M HA -0.125 nan 4.480 nan 0.000 0.248 135 M C -0.019 176.159 176.300 -0.203 0.000 1.119 135 M CA 1.616 56.840 55.300 -0.128 0.000 1.079 135 M CB 0.485 33.014 32.600 -0.118 0.000 1.472 135 M HN -0.160 8.023 8.290 -0.124 0.032 0.501 136 G N -4.483 104.139 108.800 -0.297 0.000 2.660 136 G HA2 0.223 nan 3.960 nan 0.000 0.290 136 G HA3 0.223 nan 3.960 nan 0.000 0.290 136 G C -2.445 172.351 174.900 -0.174 0.000 1.432 136 G CA -0.146 44.681 45.100 -0.455 0.000 0.807 136 G HN -0.873 7.216 8.290 -0.238 0.058 0.485 137 A N -0.149 122.736 122.820 0.109 0.000 2.486 137 A HA 0.548 nan 4.320 nan 0.000 0.300 137 A C -2.453 175.256 177.584 0.208 0.000 1.048 137 A CA -0.824 51.281 52.037 0.113 0.000 0.696 137 A CB 2.723 21.757 19.000 0.056 0.000 1.278 137 A HN 0.112 8.498 8.150 0.395 0.000 0.405 138 V N -5.283 114.702 119.914 0.117 0.000 3.160 138 V HA 0.488 nan 4.120 nan 0.000 0.310 138 V C -0.529 175.569 176.094 0.007 0.000 1.181 138 V CA -2.286 60.063 62.300 0.083 0.000 1.047 138 V CB 2.100 33.985 31.823 0.102 0.000 1.068 138 V HN -0.102 8.129 8.190 0.068 0.000 0.441 139 T N -3.072 111.472 114.554 -0.017 0.000 2.856 139 T HA 0.087 nan 4.350 nan 0.000 0.306 139 T C 1.375 175.996 174.700 -0.132 0.000 1.062 139 T CA -0.564 61.500 62.100 -0.060 0.000 1.083 139 T CB 0.261 69.103 68.868 -0.043 0.000 0.984 139 T HN 0.140 8.378 8.240 -0.004 0.000 0.542 140 T N 3.372 117.795 114.554 -0.219 0.000 2.635 140 T HA -0.347 nan 4.350 nan 0.000 0.267 140 T C 1.891 176.170 174.700 -0.701 0.000 1.040 140 T CA 4.208 66.014 62.100 -0.489 0.000 1.156 140 T CB -0.054 68.534 68.868 -0.467 0.000 0.863 140 T HN 0.359 8.499 8.240 -0.167 0.000 0.430 141 E N -0.609 119.398 120.200 -0.320 0.000 2.150 141 E HA -0.183 nan 4.350 nan 0.000 0.193 141 E C 1.993 178.656 176.600 0.105 0.000 0.985 141 E CA 3.010 59.396 56.400 -0.024 0.000 0.814 141 E CB -1.072 28.691 29.700 0.105 0.000 0.752 141 E HN 0.158 8.396 8.360 -0.203 0.000 0.466 142 V N -0.061 119.857 119.914 0.006 0.000 2.453 142 V HA -0.276 nan 4.120 nan 0.000 0.247 142 V C 1.546 177.664 176.094 0.040 0.000 1.048 142 V CA 3.970 66.286 62.300 0.027 0.000 1.049 142 V CB -0.996 30.831 31.823 0.006 0.000 0.672 142 V HN -0.636 7.507 8.190 -0.050 0.017 0.457 143 A N 0.279 123.095 122.820 -0.006 0.000 1.930 143 A HA -0.215 nan 4.320 nan 0.000 0.217 143 A C 1.846 179.580 177.584 0.249 0.000 1.175 143 A CA 3.311 55.404 52.037 0.094 0.000 0.627 143 A CB -0.855 18.167 19.000 0.038 0.000 0.815 143 A HN -0.002 7.994 8.150 -0.105 0.090 0.443 144 F N -1.949 118.115 119.950 0.190 0.000 2.134 144 F HA -0.277 nan 4.527 nan 0.000 0.299 144 F C 2.478 178.413 175.800 0.226 0.000 1.097 144 F CA 1.116 59.252 58.000 0.226 0.000 1.264 144 F CB -1.018 38.104 39.000 0.204 0.000 1.001 144 F HN 0.188 8.382 8.300 -0.026 0.091 0.479 145 G N -1.270 107.721 108.800 0.320 0.000 2.422 145 G HA2 -0.374 nan 3.960 nan 0.000 0.218 145 G HA3 -0.374 nan 3.960 nan 0.000 0.218 145 G C 0.871 175.679 174.900 -0.152 0.000 1.146 145 G CA 1.950 46.923 45.100 -0.212 0.000 0.769 145 G HN -0.206 8.228 8.290 0.365 0.075 0.547 146 L N 1.561 122.765 121.223 -0.032 0.000 2.005 146 L HA -0.209 nan 4.340 nan 0.000 0.207 146 L C 1.518 178.343 176.870 -0.076 0.000 1.072 146 L CA 3.091 57.894 54.840 -0.061 0.000 0.744 146 L CB -0.141 41.896 42.059 -0.036 0.000 0.895 146 L HN -0.354 7.809 8.230 0.037 0.089 0.433 147 V N -0.769 119.140 119.914 -0.007 0.000 2.490 147 V HA -0.449 nan 4.120 nan 0.000 0.250 147 V C 1.403 177.482 176.094 -0.025 0.000 1.061 147 V CA 3.626 65.904 62.300 -0.037 0.000 1.064 147 V CB -0.899 30.973 31.823 0.082 0.000 0.670 147 V HN -0.154 8.099 8.190 0.104 0.000 0.461 148 C N -0.441 118.831 119.300 -0.048 0.000 2.457 148 C HA -0.229 nan 4.460 nan 0.000 0.278 148 C C 1.910 176.713 174.990 -0.311 0.000 1.309 148 C CA 3.925 62.803 59.018 -0.232 0.000 1.735 148 C CB -2.543 24.934 27.740 -0.439 0.000 1.992 148 C HN 0.127 8.348 8.230 0.012 0.016 0.493 149 A N -0.086 122.586 122.820 -0.246 0.000 1.898 149 A HA -0.305 nan 4.320 nan 0.000 0.216 149 A C 1.664 179.204 177.584 -0.073 0.000 1.181 149 A CA 3.600 55.540 52.037 -0.161 0.000 0.620 149 A CB -0.943 17.980 19.000 -0.127 0.000 0.819 149 A HN 0.153 8.167 8.150 -0.227 0.000 0.442 150 T N 1.802 116.312 114.554 -0.072 0.000 2.684 150 T HA -0.391 nan 4.350 nan 0.000 0.267 150 T C 1.780 176.475 174.700 -0.009 0.000 1.036 150 T CA 5.263 67.334 62.100 -0.048 0.000 1.148 150 T CB -0.570 68.246 68.868 -0.087 0.000 0.863 150 T HN -0.251 7.931 8.240 -0.096 0.000 0.436 151 C N 2.272 121.580 119.300 0.013 0.000 2.429 151 C HA -0.314 nan 4.460 nan 0.000 0.277 151 C C 1.538 176.597 174.990 0.116 0.000 1.262 151 C CA 4.382 63.446 59.018 0.076 0.000 1.733 151 C CB -1.868 25.957 27.740 0.143 0.000 2.010 151 C HN 0.084 8.308 8.230 -0.010 0.000 0.483 152 E N -0.251 120.031 120.200 0.137 0.000 2.051 152 E HA -0.450 nan 4.350 nan 0.000 0.192 152 E C 2.319 178.971 176.600 0.088 0.000 0.991 152 E CA 3.464 59.965 56.400 0.169 0.000 0.799 152 E CB -0.165 29.638 29.700 0.173 0.000 0.748 152 E HN -0.054 8.275 8.360 0.081 0.080 0.449 153 Q N -1.628 118.202 119.800 0.049 0.000 2.050 153 Q HA -0.283 nan 4.340 nan 0.000 0.202 153 Q C 2.991 179.009 176.000 0.031 0.000 0.980 153 Q CA 2.810 58.633 55.803 0.033 0.000 0.840 153 Q CB -0.103 28.647 28.738 0.019 0.000 0.898 153 Q HN 0.007 8.298 8.270 0.034 0.000 0.424 154 I N -0.832 119.755 120.570 0.029 0.000 2.252 154 I HA -0.495 nan 4.170 nan 0.000 0.245 154 I C 1.754 177.889 176.117 0.030 0.000 1.102 154 I CA 3.193 64.507 61.300 0.024 0.000 1.385 154 I CB -0.340 37.670 38.000 0.018 0.000 1.064 154 I HN 0.043 8.270 8.210 0.028 0.000 0.414 155 A N -0.834 122.013 122.820 0.045 0.000 1.902 155 A HA -0.340 nan 4.320 nan 0.000 0.217 155 A C 2.357 179.962 177.584 0.035 0.000 1.181 155 A CA 3.267 55.329 52.037 0.043 0.000 0.623 155 A CB -0.813 18.223 19.000 0.060 0.000 0.818 155 A HN 0.275 8.352 8.150 0.057 0.108 0.443 156 D N -1.445 118.979 120.400 0.040 0.000 2.218 156 D HA -0.212 nan 4.640 nan 0.000 0.204 156 D C 1.749 178.063 176.300 0.022 0.000 0.976 156 D CA 2.558 56.577 54.000 0.032 0.000 0.853 156 D CB -0.697 40.124 40.800 0.035 0.000 0.939 156 D HN 0.022 8.422 8.370 0.050 0.000 0.481 157 S N -2.296 113.417 115.700 0.021 0.000 2.453 157 S HA -0.150 nan 4.470 nan 0.000 0.231 157 S C 0.276 174.884 174.600 0.013 0.000 1.005 157 S CA 1.626 59.835 58.200 0.015 0.000 0.949 157 S CB 0.527 63.735 63.200 0.013 0.000 0.774 157 S HN -0.590 7.578 8.310 0.024 0.156 0.510 158 Q N 0.000 119.809 119.800 0.014 0.000 2.315 158 Q HA 0.000 nan 4.340 nan 0.000 0.214 158 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 158 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 158 Q HN 0.000 8.118 8.270 0.018 0.162 0.481