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 1nog_1_A DATA FIRST_RESID 23 DATA SEQUENCE SPVVEVQGTI DELNSFIGYA LVLSRWDDIR NDLFRIQNDL FVLGEDVSTG DATA SEQUENCE GKGRTVTREM IDYLEARVKE MKAEIGKIEL FVVPGGSVES ASLHMARAVS DATA SEQUENCE RRLERRIVAA SKLTEINKNV LIYANRLSSI LFMHALISNK RLNIPEKIW 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.599 174.600 -0.002 0.000 1.055 23 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 23 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 24 P HA 0.105 nan 4.420 nan 0.000 0.221 24 P C 1.155 178.452 177.300 -0.004 0.000 1.155 24 P CA 1.045 64.143 63.100 -0.003 0.000 0.812 24 P CB 0.003 31.701 31.700 -0.002 0.000 0.801 25 V N -3.785 116.127 119.914 -0.004 0.000 3.578 25 V HA 0.127 4.247 4.120 -0.000 0.000 0.290 25 V C 2.044 178.135 176.094 -0.006 0.000 1.376 25 V CA 0.041 62.338 62.300 -0.005 0.000 1.083 25 V CB -0.446 31.374 31.823 -0.005 0.000 0.911 25 V HN -0.210 nan 8.190 nan 0.000 0.433 26 V N 1.004 120.915 119.914 -0.004 0.000 2.407 26 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 26 V C 2.754 178.845 176.094 -0.006 0.000 1.055 26 V CA 2.550 64.848 62.300 -0.004 0.000 1.049 26 V CB -0.526 31.296 31.823 -0.001 0.000 0.662 26 V HN 0.693 nan 8.190 nan 0.000 0.455 27 E N 0.410 120.605 120.200 -0.007 0.000 2.072 27 E HA -0.146 4.203 4.350 -0.000 0.000 0.191 27 E C 2.041 178.633 176.600 -0.013 0.000 0.985 27 E CA 1.389 57.783 56.400 -0.009 0.000 0.801 27 E CB -0.319 29.375 29.700 -0.009 0.000 0.750 27 E HN 0.361 nan 8.360 nan 0.000 0.452 28 V N 1.061 120.967 119.914 -0.013 0.000 2.307 28 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 28 V C 2.404 178.485 176.094 -0.021 0.000 1.045 28 V CA 1.857 64.148 62.300 -0.016 0.000 1.024 28 V CB -0.584 31.232 31.823 -0.012 0.000 0.651 28 V HN 0.305 nan 8.190 nan 0.000 0.449 29 Q N 0.394 120.182 119.800 -0.020 0.000 2.096 29 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 29 Q C 2.430 178.413 176.000 -0.028 0.000 0.982 29 Q CA 2.018 57.806 55.803 -0.026 0.000 0.850 29 Q CB -0.969 27.760 28.738 -0.015 0.000 0.901 29 Q HN 0.680 nan 8.270 nan 0.000 0.422 30 G N 0.136 108.926 108.800 -0.017 0.000 2.422 30 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 30 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 30 G C 1.422 176.313 174.900 -0.016 0.000 1.146 30 G CA 1.355 46.448 45.100 -0.012 0.000 0.769 30 G HN 0.338 nan 8.290 nan 0.000 0.547 31 T N 1.200 115.740 114.554 -0.023 0.000 2.904 31 T HA 0.033 4.383 4.350 -0.000 0.000 0.267 31 T C 2.367 177.045 174.700 -0.036 0.000 1.059 31 T CA 0.600 62.681 62.100 -0.032 0.000 1.137 31 T CB -0.068 68.779 68.868 -0.035 0.000 0.879 31 T HN 0.251 nan 8.240 nan 0.000 0.467 32 I N 1.469 122.013 120.570 -0.043 0.000 2.226 32 I HA -0.175 3.994 4.170 -0.000 0.000 0.245 32 I C 2.499 178.568 176.117 -0.080 0.000 1.100 32 I CA 1.497 62.759 61.300 -0.064 0.000 1.374 32 I CB -0.354 37.592 38.000 -0.090 0.000 1.057 32 I HN 0.234 nan 8.210 nan 0.000 0.413 33 D N 0.921 121.277 120.400 -0.073 0.000 2.097 33 D HA -0.282 4.358 4.640 -0.000 0.000 0.195 33 D C 2.104 178.410 176.300 0.010 0.000 0.989 33 D CA 1.602 55.566 54.000 -0.061 0.000 0.827 33 D CB -0.022 40.760 40.800 -0.031 0.000 0.966 33 D HN 0.311 nan 8.370 nan 0.000 0.456 34 E N -0.919 119.303 120.200 0.036 0.000 2.051 34 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 34 E C 2.138 178.844 176.600 0.176 0.000 0.991 34 E CA 0.763 57.236 56.400 0.120 0.000 0.799 34 E CB -0.211 29.525 29.700 0.060 0.000 0.748 34 E HN 0.313 nan 8.360 nan 0.000 0.449 35 L N 1.814 123.065 121.223 0.047 0.000 2.012 35 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 35 L C 1.976 178.928 176.870 0.137 0.000 1.073 35 L CA 1.835 56.708 54.840 0.056 0.000 0.748 35 L CB -0.871 41.191 42.059 0.004 0.000 0.891 35 L HN 0.144 nan 8.230 nan 0.000 0.431 36 N N -0.499 118.238 118.700 0.063 0.000 2.149 36 N HA -0.195 4.544 4.740 -0.000 0.000 0.188 36 N C 2.059 177.646 175.510 0.128 0.000 1.019 36 N CA 1.584 54.662 53.050 0.047 0.000 0.857 36 N CB -0.178 38.249 38.487 -0.099 0.000 0.997 36 N HN 0.698 nan 8.380 nan 0.000 0.426 37 S N -0.816 114.979 115.700 0.157 0.000 2.383 37 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 37 S C 2.052 176.755 174.600 0.173 0.000 1.026 37 S CA 0.590 58.877 58.200 0.146 0.000 0.981 37 S CB -0.748 62.518 63.200 0.110 0.000 0.818 37 S HN 0.207 nan 8.310 nan 0.000 0.472 38 F N 1.774 121.773 119.950 0.081 0.000 2.186 38 F HA 0.152 4.679 4.527 -0.000 0.000 0.299 38 F C 2.251 178.155 175.800 0.174 0.000 1.090 38 F CA 0.347 58.424 58.000 0.128 0.000 1.307 38 F CB -0.348 38.711 39.000 0.098 0.000 1.019 38 F HN 0.179 nan 8.300 nan 0.000 0.489 39 I N -0.233 120.526 120.570 0.315 0.000 2.315 39 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 39 I C 2.739 178.977 176.117 0.201 0.000 1.117 39 I CA 1.537 62.977 61.300 0.234 0.000 1.404 39 I CB -2.014 36.102 38.000 0.193 0.000 1.071 39 I HN 0.148 nan 8.210 nan 0.000 0.419 40 G N -0.371 108.547 108.800 0.197 0.000 2.432 40 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.219 40 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.219 40 G C 1.735 176.736 174.900 0.169 0.000 1.135 40 G CA 0.537 45.743 45.100 0.177 0.000 0.767 40 G HN 0.334 nan 8.290 nan 0.000 0.550 41 Y N 1.951 122.268 120.300 0.030 0.000 2.163 41 Y HA 0.098 4.648 4.550 -0.000 0.000 0.288 41 Y C 2.886 178.799 175.900 0.022 0.000 1.136 41 Y CA 1.074 59.168 58.100 -0.011 0.000 1.147 41 Y CB -0.548 37.856 38.460 -0.093 0.000 0.987 41 Y HN 0.229 nan 8.280 nan 0.000 0.509 42 A N 0.640 123.489 122.820 0.049 0.000 1.972 42 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 42 A C 2.294 179.852 177.584 -0.043 0.000 1.169 42 A CA 1.595 53.616 52.037 -0.027 0.000 0.635 42 A CB -1.110 17.951 19.000 0.100 0.000 0.810 42 A HN 0.557 nan 8.150 nan 0.000 0.446 43 L N 0.278 121.510 121.223 0.015 0.000 2.017 43 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 43 L C 2.364 179.208 176.870 -0.042 0.000 1.073 43 L CA 2.144 56.993 54.840 0.015 0.000 0.745 43 L CB -1.025 41.084 42.059 0.084 0.000 0.894 43 L HN 0.253 nan 8.230 nan 0.000 0.432 44 V N 0.581 120.459 119.914 -0.061 0.000 2.392 44 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 44 V C 2.696 178.702 176.094 -0.146 0.000 1.059 44 V CA 1.641 63.886 62.300 -0.092 0.000 1.051 44 V CB -0.437 31.340 31.823 -0.076 0.000 0.658 44 V HN 0.425 nan 8.190 nan 0.000 0.455 45 L N -0.699 120.402 121.223 -0.203 0.000 2.341 45 L HA 0.061 4.401 4.340 -0.000 0.000 0.214 45 L C 1.493 178.272 176.870 -0.151 0.000 1.115 45 L CA 0.221 54.939 54.840 -0.202 0.000 0.820 45 L CB -0.233 41.663 42.059 -0.270 0.000 0.944 45 L HN 0.238 nan 8.230 nan 0.000 0.452 46 S N 0.290 115.924 115.700 -0.110 0.000 2.572 46 S HA 0.105 4.575 4.470 -0.000 0.000 0.279 46 S C 1.088 175.528 174.600 -0.266 0.000 1.341 46 S CA -0.194 57.961 58.200 -0.075 0.000 1.043 46 S CB 0.531 63.740 63.200 0.016 0.000 0.887 46 S HN 0.268 nan 8.310 nan 0.000 0.516 47 R N 2.438 122.557 120.500 -0.635 0.000 2.472 47 R HA 0.202 4.541 4.340 -0.000 0.000 0.279 47 R C -0.706 174.932 176.300 -1.104 0.000 0.953 47 R CA -0.063 55.422 56.100 -1.025 0.000 1.088 47 R CB 0.522 29.934 30.300 -1.480 0.000 1.197 47 R HN 0.592 nan 8.270 nan 0.000 0.536 48 W N 0.525 121.795 121.300 -0.050 0.000 2.785 48 W HA 0.239 4.899 4.660 -0.000 0.000 0.333 48 W C -0.104 176.394 176.519 -0.036 0.000 1.062 48 W CA -1.026 56.296 57.345 -0.039 0.000 1.233 48 W CB 1.264 30.702 29.460 -0.037 0.000 1.413 48 W HN -0.104 nan 8.180 nan 0.000 0.489 49 D N 0.996 121.484 120.400 0.145 0.000 2.149 49 D HA -0.197 4.443 4.640 -0.000 0.000 0.198 49 D C 1.691 178.061 176.300 0.117 0.000 0.990 49 D CA 2.086 56.141 54.000 0.091 0.000 0.839 49 D CB -0.185 40.654 40.800 0.065 0.000 0.948 49 D HN 0.409 nan 8.370 nan 0.000 0.460 50 D N 0.727 121.213 120.400 0.145 0.000 2.117 50 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 50 D C 2.196 178.565 176.300 0.116 0.000 0.987 50 D CA 0.654 54.731 54.000 0.128 0.000 0.829 50 D CB -0.842 40.021 40.800 0.105 0.000 0.961 50 D HN 0.277 nan 8.370 nan 0.000 0.460 51 I N 0.143 120.761 120.570 0.079 0.000 2.252 51 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 51 I C 2.736 178.811 176.117 -0.069 0.000 1.102 51 I CA 0.819 62.051 61.300 -0.113 0.000 1.385 51 I CB -0.198 37.719 38.000 -0.138 0.000 1.064 51 I HN -0.108 nan 8.210 nan 0.000 0.414 52 R N 0.731 121.251 120.500 0.033 0.000 2.091 52 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 52 R C 2.107 178.474 176.300 0.113 0.000 1.136 52 R CA 1.484 57.612 56.100 0.047 0.000 0.959 52 R CB -0.403 29.909 30.300 0.020 0.000 0.856 52 R HN 0.400 nan 8.270 nan 0.000 0.437 53 N N 0.667 119.445 118.700 0.130 0.000 2.188 53 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 53 N C 1.161 176.819 175.510 0.246 0.000 1.018 53 N CA 1.240 54.403 53.050 0.188 0.000 0.858 53 N CB -0.300 38.288 38.487 0.168 0.000 0.989 53 N HN 0.181 nan 8.380 nan 0.000 0.426 54 D N 1.001 121.556 120.400 0.257 0.000 2.084 54 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 54 D C 2.207 178.690 176.300 0.305 0.000 0.990 54 D CA 0.590 54.807 54.000 0.363 0.000 0.826 54 D CB -0.380 40.675 40.800 0.426 0.000 0.971 54 D HN 0.215 nan 8.370 nan 0.000 0.453 55 L N -0.339 121.016 121.223 0.219 0.000 2.046 55 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 55 L C 2.396 179.414 176.870 0.247 0.000 1.077 55 L CA 0.757 55.725 54.840 0.214 0.000 0.747 55 L CB -0.389 41.752 42.059 0.137 0.000 0.896 55 L HN -0.026 nan 8.230 nan 0.000 0.432 56 F N 0.859 120.870 119.950 0.101 0.000 2.186 56 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 56 F C 2.682 178.543 175.800 0.100 0.000 1.090 56 F CA 1.267 59.322 58.000 0.092 0.000 1.307 56 F CB -0.229 38.808 39.000 0.063 0.000 1.019 56 F HN -0.121 nan 8.300 nan 0.000 0.489 57 R N 0.135 120.685 120.500 0.084 0.000 2.081 57 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 57 R C 2.302 178.604 176.300 0.002 0.000 1.131 57 R CA 1.982 58.063 56.100 -0.033 0.000 0.960 57 R CB -0.680 29.606 30.300 -0.023 0.000 0.856 57 R HN 0.341 nan 8.270 nan 0.000 0.436 58 I N 1.098 121.744 120.570 0.127 0.000 2.226 58 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 58 I C 2.486 178.659 176.117 0.094 0.000 1.100 58 I CA 1.433 62.849 61.300 0.192 0.000 1.374 58 I CB -0.302 37.841 38.000 0.239 0.000 1.057 58 I HN 0.242 nan 8.210 nan 0.000 0.413 59 Q N 0.382 120.203 119.800 0.036 0.000 2.135 59 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 59 Q C 1.970 177.993 176.000 0.039 0.000 0.981 59 Q CA 1.359 57.172 55.803 0.017 0.000 0.856 59 Q CB -0.244 28.516 28.738 0.038 0.000 0.902 59 Q HN 0.589 nan 8.270 nan 0.000 0.425 60 N N 0.656 119.304 118.700 -0.087 0.000 2.216 60 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 60 N C 1.170 176.704 175.510 0.041 0.000 1.017 60 N CA 1.043 54.086 53.050 -0.011 0.000 0.861 60 N CB -0.048 38.300 38.487 -0.232 0.000 0.986 60 N HN 0.225 nan 8.380 nan 0.000 0.428 61 D N 1.357 121.737 120.400 -0.033 0.000 2.178 61 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 61 D C 2.093 178.286 176.300 -0.178 0.000 0.980 61 D CA 0.410 54.333 54.000 -0.128 0.000 0.842 61 D CB -0.236 40.472 40.800 -0.154 0.000 0.948 61 D HN 0.251 nan 8.370 nan 0.000 0.472 62 L N -0.549 120.610 121.223 -0.107 0.000 2.201 62 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 62 L C 2.141 178.880 176.870 -0.217 0.000 1.105 62 L CA 0.583 55.320 54.840 -0.172 0.000 0.775 62 L CB -0.308 41.643 42.059 -0.180 0.000 0.913 62 L HN -0.025 nan 8.230 nan 0.000 0.440 63 F N -1.051 118.847 119.950 -0.087 0.000 2.206 63 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 63 F C 2.324 178.074 175.800 -0.083 0.000 1.090 63 F CA 0.940 58.898 58.000 -0.070 0.000 1.323 63 F CB -0.407 38.552 39.000 -0.068 0.000 1.028 63 F HN -0.225 nan 8.300 nan 0.000 0.492 64 V N 0.131 120.077 119.914 0.054 0.000 2.358 64 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 64 V C 2.309 178.358 176.094 -0.075 0.000 1.047 64 V CA 1.513 63.797 62.300 -0.026 0.000 1.035 64 V CB -0.570 31.204 31.823 -0.081 0.000 0.658 64 V HN 0.339 nan 8.190 nan 0.000 0.452 65 L N 0.395 121.534 121.223 -0.140 0.000 2.046 65 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 65 L C 2.391 179.215 176.870 -0.076 0.000 1.077 65 L CA 1.955 56.711 54.840 -0.140 0.000 0.747 65 L CB -0.779 41.169 42.059 -0.185 0.000 0.896 65 L HN 0.409 nan 8.230 nan 0.000 0.432 66 G N -0.997 107.761 108.800 -0.071 0.000 2.418 66 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 66 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 66 G C 1.414 176.306 174.900 -0.014 0.000 1.158 66 G CA 0.841 45.913 45.100 -0.045 0.000 0.771 66 G HN 0.532 nan 8.290 nan 0.000 0.545 67 E N 0.139 120.341 120.200 0.002 0.000 2.072 67 E HA -0.151 4.198 4.350 -0.000 0.000 0.191 67 E C 2.031 178.628 176.600 -0.006 0.000 0.985 67 E CA 0.990 57.395 56.400 0.009 0.000 0.801 67 E CB -0.145 29.566 29.700 0.019 0.000 0.750 67 E HN 0.301 nan 8.360 nan 0.000 0.452 68 D N -0.051 120.338 120.400 -0.019 0.000 2.092 68 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 68 D C 2.005 178.297 176.300 -0.014 0.000 0.994 68 D CA 1.397 55.385 54.000 -0.020 0.000 0.828 68 D CB -0.073 40.707 40.800 -0.033 0.000 0.963 68 D HN 0.123 nan 8.370 nan 0.000 0.450 69 V N 0.370 120.274 119.914 -0.017 0.000 2.295 69 V HA -0.200 3.919 4.120 -0.000 0.000 0.246 69 V C 2.748 178.838 176.094 -0.007 0.000 1.049 69 V CA 1.842 64.135 62.300 -0.011 0.000 1.024 69 V CB -0.596 31.218 31.823 -0.014 0.000 0.648 69 V HN 0.152 nan 8.190 nan 0.000 0.447 70 S N 0.349 116.046 115.700 -0.005 0.000 2.368 70 S HA -0.152 4.318 4.470 -0.000 0.000 0.224 70 S C 1.953 176.554 174.600 0.001 0.000 1.029 70 S CA 1.816 60.016 58.200 -0.001 0.000 0.988 70 S CB -0.384 62.819 63.200 0.004 0.000 0.838 70 S HN 0.843 nan 8.310 nan 0.000 0.462 71 T N -1.025 113.529 114.554 0.000 0.000 3.219 71 T HA 0.375 4.725 4.350 -0.000 0.000 0.249 71 T C 1.312 176.012 174.700 -0.001 0.000 1.099 71 T CA 0.604 62.704 62.100 0.000 0.000 0.988 71 T CB -0.169 68.699 68.868 0.000 0.000 0.999 71 T HN 0.483 nan 8.240 nan 0.000 0.550 72 G N 0.933 109.732 108.800 -0.002 0.000 2.233 72 G HA2 0.032 3.992 3.960 -0.000 0.000 0.270 72 G HA3 0.032 3.992 3.960 -0.000 0.000 0.270 72 G C 1.060 175.959 174.900 -0.002 0.000 1.011 72 G CA 0.354 45.453 45.100 -0.002 0.000 0.762 72 G HN 1.835 nan 8.290 nan 0.000 0.511 73 G N -1.308 107.490 108.800 -0.004 0.000 2.157 73 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 73 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 73 G C 1.028 175.926 174.900 -0.003 0.000 0.979 73 G CA 1.312 46.409 45.100 -0.004 0.000 0.650 73 G HN 0.897 nan 8.290 nan 0.000 0.529 74 K N 0.122 120.520 120.400 -0.003 0.000 2.186 74 K HA 0.236 4.556 4.320 -0.000 0.000 0.202 74 K C 2.172 178.770 176.600 -0.003 0.000 1.052 74 K CA 0.762 57.047 56.287 -0.002 0.000 0.965 74 K CB 0.119 32.618 32.500 -0.001 0.000 0.746 74 K HN 0.405 nan 8.250 nan 0.000 0.457 75 G N 0.961 109.759 108.800 -0.003 0.000 2.829 75 G HA2 0.177 4.137 3.960 -0.000 0.000 0.173 75 G HA3 0.177 4.137 3.960 -0.000 0.000 0.173 75 G C -0.509 174.387 174.900 -0.007 0.000 1.476 75 G CA -0.592 44.506 45.100 -0.004 0.000 1.072 75 G HN 0.050 nan 8.290 nan 0.000 0.577 76 R N -0.058 120.437 120.500 -0.008 0.000 2.679 76 R HA 0.379 4.719 4.340 -0.000 0.000 0.268 76 R C -0.026 176.263 176.300 -0.019 0.000 1.044 76 R CA 0.583 56.675 56.100 -0.014 0.000 1.105 76 R CB 0.369 30.660 30.300 -0.015 0.000 0.989 76 R HN 0.630 nan 8.270 nan 0.000 0.447 77 T N -2.530 112.010 114.554 -0.023 0.000 2.906 77 T HA 0.348 4.698 4.350 -0.000 0.000 0.295 77 T C -0.147 174.528 174.700 -0.041 0.000 1.075 77 T CA -0.985 61.099 62.100 -0.027 0.000 1.005 77 T CB 1.537 70.396 68.868 -0.015 0.000 1.136 77 T HN 0.168 nan 8.240 nan 0.000 0.498 78 V N 3.291 123.173 119.914 -0.053 0.000 2.479 78 V HA 0.370 4.490 4.120 -0.000 0.000 0.281 78 V C 1.289 177.374 176.094 -0.015 0.000 1.031 78 V CA -0.188 62.069 62.300 -0.073 0.000 1.038 78 V CB 0.283 32.051 31.823 -0.092 0.000 0.981 78 V HN 1.196 nan 8.190 nan 0.000 0.478 79 T N 2.674 117.227 114.554 -0.001 0.000 2.918 79 T HA 0.387 4.737 4.350 -0.000 0.000 0.283 79 T C 0.949 175.687 174.700 0.063 0.000 1.001 79 T CA -0.696 61.420 62.100 0.027 0.000 1.041 79 T CB 1.540 70.421 68.868 0.021 0.000 1.028 79 T HN 0.495 nan 8.240 nan 0.000 0.511 80 R N 0.836 121.370 120.500 0.057 0.000 2.120 80 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 80 R C 1.775 178.126 176.300 0.085 0.000 1.123 80 R CA 1.595 57.736 56.100 0.068 0.000 0.975 80 R CB -1.114 29.215 30.300 0.047 0.000 0.866 80 R HN 0.836 nan 8.270 nan 0.000 0.446 81 E N -0.100 120.145 120.200 0.076 0.000 2.077 81 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 81 E C 1.927 178.609 176.600 0.138 0.000 0.989 81 E CA 1.977 58.431 56.400 0.090 0.000 0.800 81 E CB -0.211 29.527 29.700 0.063 0.000 0.746 81 E HN 0.358 nan 8.360 nan 0.000 0.452 82 M N -0.334 119.352 119.600 0.143 0.000 2.117 82 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 82 M C 2.071 178.573 176.300 0.337 0.000 1.065 82 M CA 1.305 56.742 55.300 0.228 0.000 1.114 82 M CB -0.224 32.475 32.600 0.166 0.000 1.361 82 M HN 0.107 nan 8.290 nan 0.000 0.408 83 I N 0.038 120.772 120.570 0.272 0.000 2.252 83 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 83 I C 1.791 177.970 176.117 0.103 0.000 1.102 83 I CA 1.077 62.486 61.300 0.182 0.000 1.385 83 I CB -0.570 37.512 38.000 0.137 0.000 1.064 83 I HN 0.242 nan 8.210 nan 0.000 0.414 84 D N 0.092 120.559 120.400 0.112 0.000 2.178 84 D HA -0.243 4.397 4.640 -0.000 0.000 0.201 84 D C 1.886 178.238 176.300 0.088 0.000 0.980 84 D CA 1.316 55.363 54.000 0.078 0.000 0.842 84 D CB -0.348 40.500 40.800 0.079 0.000 0.948 84 D HN 0.412 nan 8.370 nan 0.000 0.472 85 Y N 1.359 121.684 120.300 0.041 0.000 2.145 85 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 85 Y C 2.187 178.098 175.900 0.018 0.000 1.145 85 Y CA 1.320 59.445 58.100 0.041 0.000 1.148 85 Y CB -0.258 38.243 38.460 0.069 0.000 0.981 85 Y HN -0.100 nan 8.280 nan 0.000 0.507 86 L N 0.080 121.306 121.223 0.005 0.000 2.046 86 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 86 L C 2.333 179.093 176.870 -0.184 0.000 1.077 86 L CA 1.818 56.573 54.840 -0.141 0.000 0.747 86 L CB -0.668 41.299 42.059 -0.153 0.000 0.896 86 L HN 0.330 nan 8.230 nan 0.000 0.432 87 E N 0.370 120.498 120.200 -0.119 0.000 2.077 87 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 87 E C 2.315 178.844 176.600 -0.118 0.000 0.989 87 E CA 1.173 57.512 56.400 -0.102 0.000 0.800 87 E CB -0.172 29.493 29.700 -0.057 0.000 0.746 87 E HN 0.501 nan 8.360 nan 0.000 0.452 88 A N 1.673 124.411 122.820 -0.136 0.000 1.902 88 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 88 A C 2.093 179.568 177.584 -0.182 0.000 1.181 88 A CA 1.052 53.007 52.037 -0.136 0.000 0.623 88 A CB -0.234 18.694 19.000 -0.120 0.000 0.818 88 A HN 0.015 nan 8.150 nan 0.000 0.443 89 R N -0.443 119.880 120.500 -0.295 0.000 2.092 89 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 89 R C 2.109 178.306 176.300 -0.171 0.000 1.119 89 R CA 1.312 57.253 56.100 -0.265 0.000 0.970 89 R CB -1.227 28.848 30.300 -0.375 0.000 0.864 89 R HN 0.430 nan 8.270 nan 0.000 0.440 90 V N 1.710 121.523 119.914 -0.168 0.000 2.295 90 V HA -0.251 3.868 4.120 -0.000 0.000 0.246 90 V C 2.599 178.640 176.094 -0.089 0.000 1.049 90 V CA 1.879 64.103 62.300 -0.127 0.000 1.024 90 V CB -0.475 31.280 31.823 -0.113 0.000 0.648 90 V HN 0.327 nan 8.190 nan 0.000 0.447 91 K N -0.148 120.202 120.400 -0.084 0.000 2.057 91 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 91 K C 2.301 178.867 176.600 -0.057 0.000 1.049 91 K CA 1.654 57.905 56.287 -0.061 0.000 0.931 91 K CB -0.192 32.276 32.500 -0.055 0.000 0.714 91 K HN 0.399 nan 8.250 nan 0.000 0.440 92 E N 0.969 121.128 120.200 -0.068 0.000 2.051 92 E HA -0.195 4.154 4.350 -0.000 0.000 0.192 92 E C 1.904 178.472 176.600 -0.054 0.000 0.991 92 E CA 1.537 57.904 56.400 -0.056 0.000 0.799 92 E CB -0.097 29.566 29.700 -0.062 0.000 0.748 92 E HN 0.416 nan 8.360 nan 0.000 0.449 93 M N 0.010 119.572 119.600 -0.064 0.000 2.229 93 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 93 M C 2.261 178.526 176.300 -0.058 0.000 1.063 93 M CA 1.087 56.348 55.300 -0.064 0.000 1.114 93 M CB -0.070 32.488 32.600 -0.071 0.000 1.387 93 M HN -0.052 nan 8.290 nan 0.000 0.420 94 K N 0.343 120.714 120.400 -0.048 0.000 2.147 94 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 94 K C 2.034 178.614 176.600 -0.033 0.000 1.049 94 K CA 1.305 57.572 56.287 -0.033 0.000 0.936 94 K CB -0.158 32.327 32.500 -0.025 0.000 0.722 94 K HN 0.288 nan 8.250 nan 0.000 0.446 95 A N 1.326 124.124 122.820 -0.036 0.000 1.930 95 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 95 A C 2.017 179.579 177.584 -0.036 0.000 1.175 95 A CA 1.475 53.492 52.037 -0.032 0.000 0.627 95 A CB -0.305 18.677 19.000 -0.030 0.000 0.815 95 A HN 0.391 nan 8.150 nan 0.000 0.443 96 E N -0.382 119.790 120.200 -0.047 0.000 2.107 96 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 96 E C 1.707 178.272 176.600 -0.058 0.000 0.982 96 E CA 1.021 57.388 56.400 -0.056 0.000 0.809 96 E CB -0.070 29.585 29.700 -0.074 0.000 0.756 96 E HN 0.484 nan 8.360 nan 0.000 0.459 97 I N 0.369 120.904 120.570 -0.058 0.000 2.333 97 I HA 0.048 4.218 4.170 -0.000 0.000 0.246 97 I C 1.790 177.886 176.117 -0.036 0.000 1.106 97 I CA 1.533 62.800 61.300 -0.055 0.000 1.411 97 I CB -1.290 36.676 38.000 -0.056 0.000 1.082 97 I HN 0.403 nan 8.210 nan 0.000 0.420 98 G N 1.149 109.933 108.800 -0.028 0.000 2.481 98 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 98 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 98 G C -0.003 174.890 174.900 -0.012 0.000 1.210 98 G CA -0.489 44.599 45.100 -0.020 0.000 0.936 98 G HN 0.243 nan 8.290 nan 0.000 0.583 99 K N 0.187 120.581 120.400 -0.010 0.000 2.401 99 K HA 0.410 4.729 4.320 -0.000 0.000 0.278 99 K C -0.032 176.571 176.600 0.005 0.000 1.018 99 K CA 0.354 56.637 56.287 -0.005 0.000 0.981 99 K CB 0.653 33.148 32.500 -0.009 0.000 0.933 99 K HN 0.373 nan 8.250 nan 0.000 0.477 100 I N 3.439 124.019 120.570 0.016 0.000 2.405 100 I HA 0.089 4.259 4.170 -0.000 0.000 0.280 100 I C 0.010 176.145 176.117 0.030 0.000 1.027 100 I CA -0.447 60.882 61.300 0.048 0.000 1.161 100 I CB 1.194 39.255 38.000 0.103 0.000 1.300 100 I HN 0.478 nan 8.210 nan 0.000 0.463 101 E N 6.385 126.603 120.200 0.029 0.000 2.324 101 E HA 0.243 4.593 4.350 -0.000 0.000 0.271 101 E C -0.451 176.146 176.600 -0.005 0.000 1.028 101 E CA -0.324 56.075 56.400 -0.001 0.000 0.890 101 E CB 1.111 30.822 29.700 0.019 0.000 1.004 101 E HN 0.464 nan 8.360 nan 0.000 0.431 102 L N 3.580 124.716 121.223 -0.145 0.000 2.461 102 L HA 0.096 4.435 4.340 -0.000 0.000 0.272 102 L C 0.273 177.026 176.870 -0.195 0.000 1.197 102 L CA 0.261 54.910 54.840 -0.317 0.000 0.836 102 L CB -0.145 41.480 42.059 -0.723 0.000 1.105 102 L HN 0.794 nan 8.230 nan 0.000 0.477 103 F N 0.053 120.097 119.950 0.157 0.000 2.858 103 F HA -0.172 4.355 4.527 -0.000 0.000 0.362 103 F C -0.100 175.826 175.800 0.210 0.000 0.996 103 F CA -0.814 57.318 58.000 0.219 0.000 1.299 103 F CB -1.427 37.799 39.000 0.376 0.000 1.536 103 F HN 0.154 nan 8.300 nan 0.000 0.684 104 V N 2.014 122.146 119.914 0.363 0.000 2.555 104 V HA 0.145 4.265 4.120 -0.000 0.000 0.286 104 V C 0.695 176.898 176.094 0.182 0.000 1.044 104 V CA -0.497 61.969 62.300 0.278 0.000 1.026 104 V CB 1.434 33.462 31.823 0.341 0.000 0.981 104 V HN 0.151 nan 8.190 nan 0.000 0.480 105 V N 8.839 128.826 119.914 0.121 0.000 2.439 105 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 105 V C -1.603 174.445 176.094 -0.076 0.000 1.040 105 V CA -1.325 60.996 62.300 0.035 0.000 1.002 105 V CB 0.943 32.803 31.823 0.062 0.000 1.000 105 V HN 0.808 nan 8.190 nan 0.000 0.477 106 P HA 0.399 nan 4.420 nan 0.000 0.266 106 P C 0.258 177.456 177.300 -0.171 0.000 1.215 106 P CA 0.764 63.542 63.100 -0.537 0.000 0.763 106 P CB 1.217 32.557 31.700 -0.601 0.000 0.806 107 G N 1.425 110.214 108.800 -0.019 0.000 2.403 107 G HA2 0.401 4.360 3.960 -0.000 0.000 0.223 107 G HA3 0.401 4.360 3.960 -0.000 0.000 0.223 107 G C 0.127 175.088 174.900 0.102 0.000 1.287 107 G CA 0.597 45.745 45.100 0.080 0.000 0.982 107 G HN 0.758 nan 8.290 nan 0.000 0.471 108 G N -1.278 107.567 108.800 0.075 0.000 3.400 108 G HA2 0.210 4.169 3.960 -0.000 0.000 0.209 108 G HA3 0.210 4.169 3.960 -0.000 0.000 0.209 108 G C 0.828 175.768 174.900 0.067 0.000 1.411 108 G CA 1.487 46.627 45.100 0.067 0.000 0.917 108 G HN 2.616 nan 8.290 nan 0.000 0.570 109 S N -0.909 114.839 115.700 0.081 0.000 2.632 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.289 109 S C 0.740 175.389 174.600 0.081 0.000 1.115 109 S CA 0.446 58.693 58.200 0.077 0.000 0.889 109 S CB 2.103 65.356 63.200 0.089 0.000 1.116 109 S HN 1.495 nan 8.310 nan 0.000 0.486 110 V N 1.120 121.071 119.914 0.062 0.000 2.515 110 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 110 V C 2.104 178.223 176.094 0.041 0.000 1.058 110 V CA 2.356 64.687 62.300 0.053 0.000 1.064 110 V CB -1.036 30.800 31.823 0.021 0.000 0.675 110 V HN 0.948 nan 8.190 nan 0.000 0.461 111 E N 0.281 120.510 120.200 0.048 0.000 2.051 111 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 111 E C 2.440 179.084 176.600 0.073 0.000 0.991 111 E CA 1.896 58.332 56.400 0.061 0.000 0.799 111 E CB -0.420 29.374 29.700 0.157 0.000 0.748 111 E HN 0.589 nan 8.360 nan 0.000 0.449 112 S N 0.191 115.943 115.700 0.086 0.000 2.368 112 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 112 S C 2.054 176.745 174.600 0.153 0.000 1.029 112 S CA 0.812 59.052 58.200 0.067 0.000 0.988 112 S CB -0.310 62.942 63.200 0.087 0.000 0.838 112 S HN 0.398 nan 8.310 nan 0.000 0.462 113 A N 2.062 124.994 122.820 0.186 0.000 1.908 113 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 113 A C 2.375 180.098 177.584 0.232 0.000 1.181 113 A CA 2.151 54.325 52.037 0.228 0.000 0.627 113 A CB -1.066 18.033 19.000 0.166 0.000 0.818 113 A HN 0.633 nan 8.150 nan 0.000 0.445 114 S N -0.153 115.657 115.700 0.183 0.000 2.402 114 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 114 S C 1.836 176.571 174.600 0.225 0.000 1.021 114 S CA 1.438 59.775 58.200 0.229 0.000 0.974 114 S CB -0.651 62.602 63.200 0.088 0.000 0.800 114 S HN 0.430 nan 8.310 nan 0.000 0.484 115 L N 0.339 121.641 121.223 0.131 0.000 2.109 115 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 115 L C 2.684 179.602 176.870 0.080 0.000 1.086 115 L CA 1.458 56.351 54.840 0.087 0.000 0.760 115 L CB -0.582 41.477 42.059 -0.001 0.000 0.910 115 L HN 0.365 nan 8.230 nan 0.000 0.437 116 H N -1.215 117.944 119.070 0.149 0.000 2.389 116 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 116 H C 2.372 177.789 175.328 0.148 0.000 1.081 116 H CA 1.367 57.504 56.048 0.149 0.000 1.345 116 H CB 0.100 29.940 29.762 0.131 0.000 1.393 116 H HN 0.212 nan 8.280 nan 0.000 0.520 117 M N -0.357 119.426 119.600 0.305 0.000 2.132 117 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 117 M C 2.660 179.078 176.300 0.197 0.000 1.065 117 M CA 1.264 56.731 55.300 0.279 0.000 1.122 117 M CB -0.022 32.835 32.600 0.429 0.000 1.365 117 M HN 0.389 nan 8.290 nan 0.000 0.411 118 A N 0.291 123.277 122.820 0.276 0.000 1.902 118 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 118 A C 2.107 179.737 177.584 0.076 0.000 1.181 118 A CA 1.935 54.088 52.037 0.193 0.000 0.623 118 A CB -0.758 18.394 19.000 0.254 0.000 0.818 118 A HN 0.488 nan 8.150 nan 0.000 0.443 119 R N -0.308 120.259 120.500 0.111 0.000 2.081 119 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 119 R C 2.234 178.562 176.300 0.047 0.000 1.131 119 R CA 1.530 57.685 56.100 0.092 0.000 0.960 119 R CB -0.433 29.963 30.300 0.160 0.000 0.856 119 R HN 0.420 nan 8.270 nan 0.000 0.436 120 A N 0.213 123.059 122.820 0.043 0.000 1.933 120 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 120 A C 2.219 179.752 177.584 -0.085 0.000 1.175 120 A CA 1.603 53.635 52.037 -0.010 0.000 0.628 120 A CB -0.413 18.585 19.000 -0.003 0.000 0.814 120 A HN 0.240 nan 8.150 nan 0.000 0.444 121 V N 0.887 120.699 119.914 -0.170 0.000 2.515 121 V HA -0.204 3.915 4.120 -0.000 0.000 0.250 121 V C 2.944 178.966 176.094 -0.121 0.000 1.058 121 V CA 2.154 64.310 62.300 -0.240 0.000 1.064 121 V CB -0.835 30.694 31.823 -0.490 0.000 0.675 121 V HN 0.818 nan 8.190 nan 0.000 0.461 122 S N 0.657 116.318 115.700 -0.065 0.000 2.383 122 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 122 S C 2.078 176.663 174.600 -0.025 0.000 1.026 122 S CA 1.198 59.384 58.200 -0.024 0.000 0.981 122 S CB -0.439 62.763 63.200 0.005 0.000 0.818 122 S HN 0.573 nan 8.310 nan 0.000 0.472 123 R N 0.752 121.235 120.500 -0.029 0.000 2.115 123 R HA 0.134 4.473 4.340 -0.000 0.000 0.226 123 R C 2.758 179.037 176.300 -0.035 0.000 1.100 123 R CA 1.086 57.169 56.100 -0.029 0.000 0.980 123 R CB -0.295 29.990 30.300 -0.026 0.000 0.875 123 R HN 0.456 nan 8.270 nan 0.000 0.445 124 R N 0.931 121.402 120.500 -0.049 0.000 2.092 124 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 124 R C 2.158 178.434 176.300 -0.040 0.000 1.119 124 R CA 1.083 57.152 56.100 -0.051 0.000 0.970 124 R CB -0.221 30.034 30.300 -0.074 0.000 0.864 124 R HN 0.123 nan 8.270 nan 0.000 0.440 125 L N 1.783 122.983 121.223 -0.039 0.000 2.042 125 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 125 L C 1.725 178.589 176.870 -0.011 0.000 1.076 125 L CA 1.881 56.707 54.840 -0.023 0.000 0.749 125 L CB -0.436 41.616 42.059 -0.012 0.000 0.893 125 L HN 0.199 nan 8.230 nan 0.000 0.432 126 E N -0.631 119.563 120.200 -0.010 0.000 2.058 126 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 126 E C 2.268 178.862 176.600 -0.010 0.000 0.997 126 E CA 1.466 57.863 56.400 -0.006 0.000 0.801 126 E CB -0.179 29.515 29.700 -0.011 0.000 0.746 126 E HN 0.521 nan 8.360 nan 0.000 0.450 127 R N 0.390 120.880 120.500 -0.016 0.000 2.081 127 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 127 R C 2.349 178.641 176.300 -0.014 0.000 1.131 127 R CA 0.826 56.916 56.100 -0.016 0.000 0.960 127 R CB -0.138 30.149 30.300 -0.021 0.000 0.856 127 R HN 0.048 nan 8.270 nan 0.000 0.436 128 R N 0.719 121.210 120.500 -0.016 0.000 2.092 128 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 128 R C 2.232 178.527 176.300 -0.009 0.000 1.119 128 R CA 1.045 57.136 56.100 -0.014 0.000 0.970 128 R CB -0.512 29.778 30.300 -0.017 0.000 0.864 128 R HN 0.315 nan 8.270 nan 0.000 0.440 129 I N 0.286 120.853 120.570 -0.006 0.000 2.252 129 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 129 I C 2.300 178.417 176.117 -0.001 0.000 1.102 129 I CA 0.951 62.251 61.300 -0.001 0.000 1.385 129 I CB -0.294 37.709 38.000 0.006 0.000 1.064 129 I HN -0.134 nan 8.210 nan 0.000 0.414 130 V N 1.134 121.046 119.914 -0.003 0.000 2.287 130 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 130 V C 2.729 178.821 176.094 -0.004 0.000 1.053 130 V CA 2.092 64.390 62.300 -0.003 0.000 1.027 130 V CB -1.029 30.790 31.823 -0.005 0.000 0.646 130 V HN 0.501 nan 8.190 nan 0.000 0.447 131 A N -0.088 122.729 122.820 -0.006 0.000 1.902 131 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 131 A C 2.394 179.975 177.584 -0.005 0.000 1.181 131 A CA 2.102 54.135 52.037 -0.006 0.000 0.623 131 A CB -0.766 18.229 19.000 -0.008 0.000 0.818 131 A HN 0.580 nan 8.150 nan 0.000 0.443 132 A N 0.248 123.065 122.820 -0.005 0.000 1.969 132 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 132 A C 2.422 180.004 177.584 -0.002 0.000 1.169 132 A CA 2.006 54.040 52.037 -0.004 0.000 0.635 132 A CB -0.895 18.103 19.000 -0.004 0.000 0.810 132 A HN 1.015 nan 8.150 nan 0.000 0.445 133 S N 0.066 115.765 115.700 -0.002 0.000 2.442 133 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 133 S C 1.570 176.170 174.600 -0.001 0.000 1.007 133 S CA 1.413 59.612 58.200 -0.000 0.000 0.965 133 S CB -0.343 62.858 63.200 0.001 0.000 0.773 133 S HN 0.624 nan 8.310 nan 0.000 0.504 134 K N 0.445 120.844 120.400 -0.002 0.000 2.418 134 K HA 0.286 4.606 4.320 -0.000 0.000 0.195 134 K C 1.339 177.938 176.600 -0.002 0.000 1.035 134 K CA 0.543 56.829 56.287 -0.002 0.000 1.003 134 K CB -0.087 32.412 32.500 -0.003 0.000 0.793 134 K HN 0.424 nan 8.250 nan 0.000 0.494 135 L N -0.930 120.291 121.223 -0.002 0.000 2.717 135 L HA 0.138 4.478 4.340 -0.000 0.000 0.239 135 L C 0.795 177.664 176.870 -0.001 0.000 1.086 135 L CA 0.046 54.885 54.840 -0.002 0.000 0.897 135 L CB 1.097 43.155 42.059 -0.002 0.000 1.214 135 L HN -0.074 nan 8.230 nan 0.000 0.508 136 T N -0.482 114.071 114.554 -0.001 0.000 2.883 136 T HA 0.199 4.549 4.350 -0.000 0.000 0.301 136 T C -1.230 173.469 174.700 -0.000 0.000 1.158 136 T CA -0.512 61.588 62.100 -0.001 0.000 1.007 136 T CB 2.213 71.080 68.868 -0.001 0.000 1.186 136 T HN 0.090 nan 8.240 nan 0.000 0.499 137 E N 3.000 123.200 120.200 -0.000 0.000 2.290 137 E HA 0.436 4.785 4.350 -0.000 0.000 0.277 137 E C -0.853 175.747 176.600 0.000 0.000 1.035 137 E CA -0.119 56.281 56.400 0.000 0.000 0.873 137 E CB 0.353 30.053 29.700 0.001 0.000 1.029 137 E HN 0.476 nan 8.360 nan 0.000 0.419 138 I N 4.156 124.727 120.570 0.001 0.000 2.534 138 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 138 I C -0.165 175.954 176.117 0.004 0.000 1.077 138 I CA -0.872 60.429 61.300 0.002 0.000 1.051 138 I CB 1.994 39.995 38.000 0.002 0.000 1.234 138 I HN 0.542 nan 8.210 nan 0.000 0.425 139 N N 5.219 123.921 118.700 0.004 0.000 2.356 139 N HA -0.053 4.687 4.740 -0.000 0.000 0.252 139 N C 1.131 176.649 175.510 0.013 0.000 1.241 139 N CA 0.037 53.092 53.050 0.007 0.000 0.861 139 N CB 0.853 39.343 38.487 0.005 0.000 1.075 139 N HN 0.631 nan 8.380 nan 0.000 0.461 140 K N 1.980 122.389 120.400 0.015 0.000 2.147 140 K HA -0.209 4.111 4.320 -0.000 0.000 0.205 140 K C 0.692 177.311 176.600 0.032 0.000 1.049 140 K CA 1.452 57.751 56.287 0.020 0.000 0.936 140 K CB -0.170 32.340 32.500 0.017 0.000 0.722 140 K HN 0.522 nan 8.250 nan 0.000 0.446 141 N N 0.806 119.527 118.700 0.036 0.000 2.364 141 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 141 N C 1.577 177.137 175.510 0.083 0.000 1.022 141 N CA 0.785 53.870 53.050 0.059 0.000 0.883 141 N CB -0.021 38.496 38.487 0.050 0.000 0.965 141 N HN 0.011 nan 8.380 nan 0.000 0.438 142 V N 1.177 121.123 119.914 0.053 0.000 2.261 142 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 142 V C 2.164 178.312 176.094 0.089 0.000 1.047 142 V CA 1.272 63.606 62.300 0.057 0.000 1.015 142 V CB -0.433 31.403 31.823 0.021 0.000 0.642 142 V HN 0.290 nan 8.190 nan 0.000 0.446 143 L N -0.165 121.093 121.223 0.059 0.000 2.093 143 L HA -0.067 4.272 4.340 -0.000 0.000 0.208 143 L C 2.142 179.045 176.870 0.055 0.000 1.085 143 L CA 1.729 56.599 54.840 0.049 0.000 0.755 143 L CB -0.504 41.571 42.059 0.026 0.000 0.904 143 L HN 0.220 nan 8.230 nan 0.000 0.435 144 I N -1.580 119.027 120.570 0.061 0.000 2.179 144 I HA -0.348 3.821 4.170 -0.000 0.000 0.242 144 I C 2.387 178.540 176.117 0.061 0.000 1.088 144 I CA 1.739 63.068 61.300 0.049 0.000 1.357 144 I CB -0.521 37.510 38.000 0.051 0.000 1.051 144 I HN 0.329 nan 8.210 nan 0.000 0.409 145 Y N 1.717 122.020 120.300 0.006 0.000 2.145 145 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 145 Y C 2.562 178.467 175.900 0.008 0.000 1.145 145 Y CA 1.522 59.630 58.100 0.013 0.000 1.148 145 Y CB -0.350 38.119 38.460 0.016 0.000 0.981 145 Y HN 0.116 nan 8.280 nan 0.000 0.507 146 A N 0.493 123.416 122.820 0.172 0.000 1.908 146 A HA -0.275 4.044 4.320 -0.000 0.000 0.218 146 A C 2.289 179.857 177.584 -0.026 0.000 1.181 146 A CA 1.911 53.998 52.037 0.085 0.000 0.627 146 A CB -1.118 17.933 19.000 0.084 0.000 0.818 146 A HN 0.695 nan 8.150 nan 0.000 0.445 147 N N -0.563 118.118 118.700 -0.031 0.000 2.120 147 N HA -0.177 4.562 4.740 -0.000 0.000 0.188 147 N C 1.743 177.196 175.510 -0.095 0.000 1.024 147 N CA 1.125 54.144 53.050 -0.052 0.000 0.852 147 N CB -0.190 38.275 38.487 -0.036 0.000 1.003 147 N HN 0.268 nan 8.380 nan 0.000 0.424 148 R N 0.822 121.235 120.500 -0.144 0.000 2.115 148 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 148 R C 2.078 178.243 176.300 -0.226 0.000 1.111 148 R CA 0.230 56.220 56.100 -0.185 0.000 0.976 148 R CB -1.167 29.002 30.300 -0.218 0.000 0.870 148 R HN 0.314 nan 8.270 nan 0.000 0.445 149 L N 0.960 122.012 121.223 -0.284 0.000 2.056 149 L HA -0.045 4.295 4.340 -0.000 0.000 0.207 149 L C 1.858 178.670 176.870 -0.096 0.000 1.078 149 L CA 1.725 56.435 54.840 -0.216 0.000 0.749 149 L CB -0.694 41.264 42.059 -0.169 0.000 0.901 149 L HN -0.012 nan 8.230 nan 0.000 0.433 150 S N -1.091 114.567 115.700 -0.069 0.000 2.382 150 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 150 S C 2.113 176.703 174.600 -0.017 0.000 1.027 150 S CA 1.392 59.576 58.200 -0.026 0.000 0.991 150 S CB -0.468 62.713 63.200 -0.031 0.000 0.823 150 S HN 0.663 nan 8.310 nan 0.000 0.469 151 S N 1.111 116.777 115.700 -0.056 0.000 2.355 151 S HA 0.062 4.532 4.470 -0.000 0.000 0.222 151 S C 1.793 176.368 174.600 -0.042 0.000 1.031 151 S CA 0.747 58.924 58.200 -0.039 0.000 0.993 151 S CB -0.357 62.799 63.200 -0.073 0.000 0.859 151 S HN 0.523 nan 8.310 nan 0.000 0.453 152 I N 0.901 121.385 120.570 -0.144 0.000 2.315 152 I HA -0.100 4.069 4.170 -0.000 0.000 0.248 152 I C 1.878 177.741 176.117 -0.423 0.000 1.117 152 I CA 1.053 62.169 61.300 -0.306 0.000 1.404 152 I CB -0.062 37.735 38.000 -0.339 0.000 1.071 152 I HN 0.352 nan 8.210 nan 0.000 0.419 153 L N -0.410 120.711 121.223 -0.169 0.000 2.093 153 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 153 L C 2.418 179.277 176.870 -0.019 0.000 1.085 153 L CA 1.145 55.967 54.840 -0.029 0.000 0.755 153 L CB -0.654 41.447 42.059 0.071 0.000 0.904 153 L HN 0.269 nan 8.230 nan 0.000 0.435 154 F N 0.342 120.216 119.950 -0.126 0.000 2.102 154 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 154 F C 2.502 178.232 175.800 -0.117 0.000 1.105 154 F CA 1.480 59.416 58.000 -0.107 0.000 1.239 154 F CB -0.062 38.917 39.000 -0.034 0.000 0.991 154 F HN -0.036 nan 8.300 nan 0.000 0.474 155 M N -0.375 119.172 119.600 -0.089 0.000 2.159 155 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 155 M C 2.231 178.434 176.300 -0.162 0.000 1.063 155 M CA 1.686 56.885 55.300 -0.169 0.000 1.110 155 M CB -1.929 30.595 32.600 -0.126 0.000 1.374 155 M HN 0.341 nan 8.290 nan 0.000 0.411 156 H N -0.166 118.818 119.070 -0.142 0.000 2.352 156 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 156 H C 2.100 177.308 175.328 -0.200 0.000 1.097 156 H CA 1.140 57.108 56.048 -0.133 0.000 1.311 156 H CB 0.116 29.843 29.762 -0.059 0.000 1.377 156 H HN 0.457 nan 8.280 nan 0.000 0.504 157 A N 0.952 123.672 122.820 -0.167 0.000 1.902 157 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 157 A C 2.369 179.794 177.584 -0.265 0.000 1.181 157 A CA 1.167 53.020 52.037 -0.306 0.000 0.623 157 A CB -0.684 17.845 19.000 -0.785 0.000 0.818 157 A HN 0.279 nan 8.150 nan 0.000 0.443 158 L N -0.358 120.655 121.223 -0.350 0.000 2.056 158 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 158 L C 2.439 179.184 176.870 -0.209 0.000 1.078 158 L CA 0.763 55.438 54.840 -0.275 0.000 0.749 158 L CB -0.530 41.332 42.059 -0.329 0.000 0.901 158 L HN 0.309 nan 8.230 nan 0.000 0.433 159 I N -0.314 120.125 120.570 -0.218 0.000 2.226 159 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 159 I C 2.672 178.548 176.117 -0.402 0.000 1.100 159 I CA 1.331 62.469 61.300 -0.269 0.000 1.374 159 I CB -1.012 36.843 38.000 -0.242 0.000 1.057 159 I HN 0.209 nan 8.210 nan 0.000 0.413 160 S N 1.314 116.799 115.700 -0.358 0.000 2.359 160 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 160 S C 1.769 176.250 174.600 -0.197 0.000 1.035 160 S CA 1.444 59.411 58.200 -0.388 0.000 1.018 160 S CB -0.326 62.848 63.200 -0.042 0.000 0.876 160 S HN 0.459 nan 8.310 nan 0.000 0.448 161 N N 1.180 119.816 118.700 -0.107 0.000 2.120 161 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 161 N C 1.641 177.112 175.510 -0.065 0.000 1.024 161 N CA 0.942 53.969 53.050 -0.039 0.000 0.852 161 N CB -0.325 38.150 38.487 -0.019 0.000 1.003 161 N HN 0.453 nan 8.380 nan 0.000 0.424 162 K N 1.215 121.541 120.400 -0.123 0.000 2.032 162 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 162 K C 1.753 178.284 176.600 -0.115 0.000 1.048 162 K CA 1.131 57.350 56.287 -0.113 0.000 0.927 162 K CB 0.056 32.473 32.500 -0.139 0.000 0.712 162 K HN 0.100 nan 8.250 nan 0.000 0.441 163 R N 0.136 120.507 120.500 -0.215 0.000 2.235 163 R HA 0.010 4.349 4.340 -0.000 0.000 0.213 163 R C 1.644 177.988 176.300 0.073 0.000 1.059 163 R CA 0.597 56.602 56.100 -0.158 0.000 0.997 163 R CB 0.025 30.005 30.300 -0.533 0.000 0.884 163 R HN 0.251 nan 8.270 nan 0.000 0.462 164 L N 0.373 121.645 121.223 0.082 0.000 2.667 164 L HA 0.133 4.473 4.340 -0.000 0.000 0.232 164 L C 0.060 176.974 176.870 0.073 0.000 1.138 164 L CA -0.258 54.668 54.840 0.143 0.000 0.921 164 L CB -0.112 42.054 42.059 0.179 0.000 1.180 164 L HN 0.200 nan 8.230 nan 0.000 0.487 165 N N 1.175 119.898 118.700 0.037 0.000 2.754 165 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 165 N C -0.613 174.911 175.510 0.023 0.000 1.093 165 N CA 0.542 53.607 53.050 0.024 0.000 0.699 165 N CB -1.209 37.297 38.487 0.031 0.000 1.016 165 N HN 0.352 nan 8.380 nan 0.000 0.552 166 I N 0.592 121.174 120.570 0.020 0.000 2.382 166 I HA 0.374 4.544 4.170 -0.000 0.000 0.285 166 I C -2.002 174.124 176.117 0.014 0.000 1.007 166 I CA -1.937 59.377 61.300 0.023 0.000 1.142 166 I CB 1.609 39.631 38.000 0.036 0.000 1.289 166 I HN -0.038 nan 8.210 nan 0.000 0.453 167 P HA 0.115 nan 4.420 nan 0.000 0.272 167 P C -0.586 176.728 177.300 0.023 0.000 1.223 167 P CA -0.366 62.743 63.100 0.014 0.000 0.784 167 P CB 0.590 32.300 31.700 0.017 0.000 0.923 168 E N 1.834 122.048 120.200 0.023 0.000 2.373 168 E HA 0.193 4.543 4.350 -0.000 0.000 0.263 168 E C -0.139 176.493 176.600 0.053 0.000 1.073 168 E CA -0.095 56.328 56.400 0.040 0.000 0.894 168 E CB 0.674 30.399 29.700 0.041 0.000 1.008 168 E HN 0.312 nan 8.360 nan 0.000 0.420 169 K N 1.905 122.345 120.400 0.067 0.000 2.182 169 K HA 0.463 4.783 4.320 -0.000 0.000 0.262 169 K C -0.252 176.418 176.600 0.116 0.000 0.957 169 K CA -0.718 55.616 56.287 0.078 0.000 0.842 169 K CB 1.293 33.836 32.500 0.072 0.000 1.099 169 K HN 0.267 nan 8.250 nan 0.000 0.438 170 I N 1.833 122.481 120.570 0.129 0.000 2.530 170 I HA 0.277 4.447 4.170 -0.000 0.000 0.297 170 I C -0.098 176.163 176.117 0.240 0.000 1.011 170 I CA -0.919 60.495 61.300 0.190 0.000 1.107 170 I CB 1.185 39.272 38.000 0.144 0.000 1.285 170 I HN 0.727 nan 8.210 nan 0.000 0.436 171 W N 0.000 121.379 121.300 0.132 0.000 2.388 171 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 171 W CA 0.000 57.391 57.345 0.077 0.000 1.226 171 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 171 W HN 0.000 nan 8.180 nan 0.000 0.535