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 2pdr_1_D DATA FIRST_RESID 38 DATA SEQUENCE TLYAPGGYDI MGYLIQIMNR PNPQVELGPV DTSCALILCD LKQKDTPIVY DATA SEQUENCE ASEAFLYMTG YSNAEVLGRN CRFLQSPDGM VKPKSTRKYV DSNTINTMRK DATA SEQUENCE AIDRNAEVQV EVVNFKKNGQ RFVNFLTMIP VRDETGEYRY SMGFQCE 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 38 T HA 0.000 nan 4.350 nan 0.000 0.228 38 T C 0.000 174.469 174.700 -0.385 0.000 1.109 38 T CA 0.000 61.966 62.100 -0.223 0.000 1.349 38 T CB 0.000 68.707 68.868 -0.269 0.000 0.612 39 L N 2.955 123.964 121.223 -0.357 0.000 2.322 39 L HA 0.691 5.030 4.340 -0.001 0.000 0.279 39 L C -0.845 175.789 176.870 -0.394 0.000 1.036 39 L CA -0.478 54.197 54.840 -0.275 0.000 0.807 39 L CB 0.492 42.502 42.059 -0.082 0.000 1.226 39 L HN 0.617 nan 8.230 nan 0.000 0.433 40 Y N 0.767 121.147 120.300 0.134 0.000 2.446 40 Y HA 0.685 5.234 4.550 -0.001 0.000 0.338 40 Y C 0.433 176.384 175.900 0.085 0.000 1.055 40 Y CA -1.308 56.909 58.100 0.195 0.000 1.101 40 Y CB 1.447 40.013 38.460 0.177 0.000 1.221 40 Y HN 0.638 nan 8.280 nan 0.000 0.460 41 A N 4.410 127.299 122.820 0.115 0.000 2.484 41 A HA 0.395 4.715 4.320 -0.001 0.000 0.268 41 A C -2.508 174.987 177.584 -0.148 0.000 1.114 41 A CA -1.257 50.686 52.037 -0.156 0.000 0.780 41 A CB -0.700 17.961 19.000 -0.566 0.000 1.061 41 A HN 0.459 nan 8.150 nan 0.000 0.505 42 P HA 0.374 nan 4.420 nan 0.000 0.271 42 P C 1.044 178.294 177.300 -0.085 0.000 1.216 42 P CA 1.385 64.462 63.100 -0.039 0.000 0.771 42 P CB 0.980 32.675 31.700 -0.009 0.000 0.864 43 G N 1.510 110.265 108.800 -0.075 0.000 2.175 43 G HA2 0.067 4.027 3.960 -0.001 0.000 0.244 43 G HA3 0.067 4.027 3.960 -0.001 0.000 0.244 43 G C 0.566 175.389 174.900 -0.127 0.000 0.982 43 G CA 0.187 45.237 45.100 -0.083 0.000 0.641 43 G HN 1.039 nan 8.290 nan 0.000 0.527 44 G N -1.459 107.225 108.800 -0.194 0.000 2.782 44 G HA2 0.117 4.077 3.960 -0.001 0.000 0.228 44 G HA3 0.117 4.077 3.960 -0.001 0.000 0.228 44 G C -0.314 174.314 174.900 -0.453 0.000 1.372 44 G CA -0.005 44.945 45.100 -0.250 0.000 0.862 44 G HN 1.331 nan 8.290 nan 0.000 0.547 45 Y N -0.365 119.876 120.300 -0.099 0.000 2.420 45 Y HA 0.512 5.062 4.550 -0.001 0.000 0.334 45 Y C 0.638 176.342 175.900 -0.326 0.000 1.094 45 Y CA -0.309 57.682 58.100 -0.183 0.000 1.126 45 Y CB 1.829 40.153 38.460 -0.226 0.000 1.217 45 Y HN 0.503 nan 8.280 nan 0.000 0.462 46 D N 2.781 122.974 120.400 -0.345 0.000 2.688 46 D HA 0.087 4.726 4.640 -0.001 0.000 0.228 46 D C 1.031 176.885 176.300 -0.743 0.000 1.116 46 D CA 0.282 53.939 54.000 -0.572 0.000 1.023 46 D CB -0.107 40.292 40.800 -0.668 0.000 1.100 46 D HN 0.410 nan 8.370 nan 0.000 0.487 47 I N 1.078 121.388 120.570 -0.434 0.000 2.163 47 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 47 I C 2.241 178.255 176.117 -0.171 0.000 1.085 47 I CA 1.120 62.235 61.300 -0.308 0.000 1.347 47 I CB -0.646 37.090 38.000 -0.439 0.000 1.044 47 I HN 0.430 nan 8.210 nan 0.000 0.408 48 M N 0.094 119.597 119.600 -0.162 0.000 2.159 48 M HA -0.124 4.355 4.480 -0.001 0.000 0.263 48 M C 2.311 178.570 176.300 -0.069 0.000 1.063 48 M CA 1.904 57.158 55.300 -0.077 0.000 1.110 48 M CB -0.873 31.687 32.600 -0.067 0.000 1.374 48 M HN 0.328 nan 8.290 nan 0.000 0.411 49 G N -0.660 108.039 108.800 -0.168 0.000 2.422 49 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 49 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 49 G C 1.064 175.983 174.900 0.031 0.000 1.146 49 G CA 0.628 45.656 45.100 -0.120 0.000 0.769 49 G HN 0.331 nan 8.290 nan 0.000 0.547 50 Y N 0.533 120.848 120.300 0.025 0.000 2.263 50 Y HA 0.155 4.705 4.550 -0.000 0.000 0.292 50 Y C 2.725 178.672 175.900 0.078 0.000 1.130 50 Y CA -0.171 57.961 58.100 0.053 0.000 1.179 50 Y CB -0.785 37.692 38.460 0.028 0.000 0.998 50 Y HN 0.079 nan 8.280 nan 0.000 0.532 51 L N -0.637 120.713 121.223 0.211 0.000 2.046 51 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 51 L C 2.253 179.201 176.870 0.130 0.000 1.077 51 L CA 1.378 56.330 54.840 0.186 0.000 0.747 51 L CB -0.609 41.534 42.059 0.140 0.000 0.896 51 L HN 0.176 nan 8.230 nan 0.000 0.432 52 I N -0.695 119.934 120.570 0.097 0.000 2.226 52 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 52 I C 2.721 178.890 176.117 0.087 0.000 1.100 52 I CA 1.260 62.603 61.300 0.071 0.000 1.374 52 I CB -0.342 37.687 38.000 0.047 0.000 1.057 52 I HN 0.403 nan 8.210 nan 0.000 0.413 53 Q N 1.435 121.312 119.800 0.128 0.000 2.061 53 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 53 Q C 2.358 178.430 176.000 0.119 0.000 0.984 53 Q CA 1.949 57.832 55.803 0.134 0.000 0.846 53 Q CB -0.073 28.785 28.738 0.200 0.000 0.902 53 Q HN 0.518 nan 8.270 nan 0.000 0.421 54 I N 0.171 120.825 120.570 0.139 0.000 2.179 54 I HA -0.313 3.857 4.170 -0.001 0.000 0.242 54 I C 2.469 178.622 176.117 0.060 0.000 1.088 54 I CA 1.215 62.585 61.300 0.117 0.000 1.357 54 I CB -0.210 37.892 38.000 0.168 0.000 1.051 54 I HN 0.343 nan 8.210 nan 0.000 0.409 55 M N 0.150 119.777 119.600 0.045 0.000 2.374 55 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 55 M C 1.229 177.541 176.300 0.021 0.000 1.067 55 M CA 1.211 56.519 55.300 0.012 0.000 1.103 55 M CB -0.307 32.297 32.600 0.006 0.000 1.402 55 M HN 0.261 nan 8.290 nan 0.000 0.444 56 N N 0.796 119.518 118.700 0.037 0.000 2.299 56 N HA 0.032 4.771 4.740 -0.001 0.000 0.187 56 N C -0.023 175.509 175.510 0.038 0.000 1.099 56 N CA 0.100 53.170 53.050 0.034 0.000 0.867 56 N CB -0.060 38.450 38.487 0.038 0.000 0.974 56 N HN 0.456 nan 8.380 nan 0.000 0.477 57 R N 2.352 122.881 120.500 0.048 0.000 2.494 57 R HA 0.026 4.365 4.340 -0.001 0.000 0.291 57 R C -1.647 174.677 176.300 0.040 0.000 0.953 57 R CA -0.463 55.670 56.100 0.055 0.000 1.098 57 R CB -0.030 30.312 30.300 0.071 0.000 0.911 57 R HN -0.006 nan 8.270 nan 0.000 0.407 58 P HA -0.114 nan 4.420 nan 0.000 0.229 58 P C -0.447 176.871 177.300 0.030 0.000 1.160 58 P CA 0.886 64.004 63.100 0.030 0.000 0.777 58 P CB 0.120 31.836 31.700 0.027 0.000 0.814 59 N N -0.316 118.408 118.700 0.039 0.000 2.610 59 N HA 0.147 4.886 4.740 -0.001 0.000 0.309 59 N C -2.509 173.019 175.510 0.029 0.000 1.536 59 N CA -1.812 51.259 53.050 0.035 0.000 0.954 59 N CB -0.163 38.352 38.487 0.046 0.000 1.310 59 N HN 0.150 nan 8.380 nan 0.000 0.502 60 P HA 0.021 nan 4.420 nan 0.000 0.262 60 P C -0.174 177.133 177.300 0.012 0.000 1.199 60 P CA 0.440 63.548 63.100 0.014 0.000 0.763 60 P CB 1.084 32.788 31.700 0.007 0.000 0.790 61 Q N 1.733 121.538 119.800 0.010 0.000 2.378 61 Q HA 0.145 4.484 4.340 -0.001 0.000 0.229 61 Q C 0.654 176.660 176.000 0.010 0.000 0.882 61 Q CA 0.281 56.090 55.803 0.009 0.000 0.936 61 Q CB 0.624 29.366 28.738 0.007 0.000 1.092 61 Q HN 0.477 nan 8.270 nan 0.000 0.535 62 V N -0.928 118.991 119.914 0.007 0.000 2.823 62 V HA 0.464 4.584 4.120 -0.001 0.000 0.312 62 V C -1.091 175.003 176.094 0.001 0.000 1.072 62 V CA -1.357 60.950 62.300 0.012 0.000 0.937 62 V CB 1.858 33.689 31.823 0.014 0.000 1.013 62 V HN 0.245 nan 8.190 nan 0.000 0.430 63 E N 3.652 123.859 120.200 0.011 0.000 2.089 63 E HA 0.572 4.922 4.350 -0.001 0.000 0.284 63 E C -0.907 175.676 176.600 -0.029 0.000 1.023 63 E CA -0.589 55.809 56.400 -0.003 0.000 0.819 63 E CB 1.663 31.373 29.700 0.016 0.000 1.076 63 E HN 0.686 nan 8.360 nan 0.000 0.396 64 L N 3.823 124.997 121.223 -0.083 0.000 2.316 64 L HA 0.507 4.847 4.340 -0.001 0.000 0.280 64 L C 0.372 177.153 176.870 -0.149 0.000 1.006 64 L CA -0.202 54.537 54.840 -0.169 0.000 0.836 64 L CB 1.248 43.139 42.059 -0.281 0.000 1.221 64 L HN 0.732 nan 8.230 nan 0.000 0.418 65 G N 5.063 113.794 108.800 -0.115 0.000 2.744 65 G HA2 0.228 4.188 3.960 -0.001 0.000 0.257 65 G HA3 0.228 4.188 3.960 -0.001 0.000 0.257 65 G C -2.518 172.312 174.900 -0.116 0.000 1.244 65 G CA -0.761 44.290 45.100 -0.081 0.000 0.916 65 G HN 0.590 nan 8.290 nan 0.000 0.564 66 P HA 0.198 nan 4.420 nan 0.000 0.269 66 P C -0.145 177.098 177.300 -0.094 0.000 1.217 66 P CA 0.137 63.193 63.100 -0.073 0.000 0.783 66 P CB 1.079 32.760 31.700 -0.033 0.000 0.898 67 V N -1.885 117.975 119.914 -0.089 0.000 3.159 67 V HA 0.821 4.940 4.120 -0.001 0.000 0.308 67 V C -0.886 175.233 176.094 0.043 0.000 1.190 67 V CA -0.897 61.369 62.300 -0.057 0.000 1.037 67 V CB 2.150 33.847 31.823 -0.209 0.000 1.060 67 V HN 0.718 nan 8.190 nan 0.000 0.437 68 D N -0.557 119.902 120.400 0.098 0.000 2.825 68 D HA 0.329 4.969 4.640 -0.001 0.000 0.327 68 D C 0.704 177.087 176.300 0.138 0.000 1.277 68 D CA 0.354 54.417 54.000 0.104 0.000 0.950 68 D CB 0.844 41.683 40.800 0.065 0.000 1.438 68 D HN 0.792 nan 8.370 nan 0.000 0.526 69 T N -2.832 111.789 114.554 0.112 0.000 3.160 69 T HA 0.015 4.364 4.350 -0.001 0.000 0.257 69 T C 1.375 176.150 174.700 0.125 0.000 1.147 69 T CA 1.058 63.235 62.100 0.127 0.000 1.064 69 T CB -0.686 68.245 68.868 0.104 0.000 0.949 69 T HN 0.428 nan 8.240 nan 0.000 0.526 70 S N 0.556 116.320 115.700 0.107 0.000 2.496 70 S HA 0.057 4.527 4.470 -0.001 0.000 0.224 70 S C 1.390 176.060 174.600 0.118 0.000 0.996 70 S CA -0.093 58.165 58.200 0.097 0.000 0.927 70 S CB -1.259 61.985 63.200 0.074 0.000 0.774 70 S HN 0.865 nan 8.310 nan 0.000 0.524 71 C N 1.423 120.808 119.300 0.142 0.000 2.396 71 C HA 0.884 5.343 4.460 -0.001 0.000 0.359 71 C C 0.765 175.865 174.990 0.183 0.000 1.307 71 C CA -0.886 58.229 59.018 0.162 0.000 2.392 71 C CB -0.067 27.788 27.740 0.191 0.000 2.245 71 C HN 0.558 nan 8.230 nan 0.000 0.615 72 A N 1.927 124.863 122.820 0.193 0.000 2.350 72 A HA 0.626 4.945 4.320 -0.001 0.000 0.293 72 A C -0.348 177.353 177.584 0.195 0.000 1.231 72 A CA -0.237 51.941 52.037 0.236 0.000 0.883 72 A CB -0.636 18.511 19.000 0.245 0.000 1.133 72 A HN 1.611 nan 8.150 nan 0.000 0.533 73 L N 1.660 122.936 121.223 0.089 0.000 2.415 73 L HA 0.962 5.301 4.340 -0.001 0.000 0.256 73 L C -0.709 175.991 176.870 -0.283 0.000 1.010 73 L CA -0.830 53.924 54.840 -0.143 0.000 0.826 73 L CB 1.654 43.604 42.059 -0.181 0.000 1.405 73 L HN 0.728 nan 8.230 nan 0.000 0.410 74 I N -0.628 119.697 120.570 -0.408 0.000 2.994 74 I HA 0.776 4.945 4.170 -0.001 0.000 0.306 74 I C -1.920 174.037 176.117 -0.266 0.000 1.195 74 I CA -1.107 59.947 61.300 -0.409 0.000 1.001 74 I CB 2.412 39.991 38.000 -0.701 0.000 1.244 74 I HN 0.730 nan 8.210 nan 0.000 0.437 75 L N 3.970 125.089 121.223 -0.174 0.000 2.356 75 L HA 0.692 5.031 4.340 -0.001 0.000 0.277 75 L C -1.042 175.703 176.870 -0.209 0.000 0.996 75 L CA 0.122 54.830 54.840 -0.220 0.000 0.822 75 L CB 1.436 43.303 42.059 -0.320 0.000 1.256 75 L HN 0.867 nan 8.230 nan 0.000 0.413 76 C N 2.377 121.600 119.300 -0.128 0.000 2.454 76 C HA 0.507 4.967 4.460 -0.001 0.000 0.336 76 C C -0.395 174.647 174.990 0.086 0.000 1.189 76 C CA -0.799 58.190 59.018 -0.048 0.000 1.877 76 C CB 1.560 29.269 27.740 -0.052 0.000 2.348 76 C HN 0.716 nan 8.230 nan 0.000 0.508 77 D N 1.496 121.961 120.400 0.108 0.000 2.359 77 D HA 0.271 4.911 4.640 -0.001 0.000 0.230 77 D C 0.690 177.009 176.300 0.032 0.000 1.118 77 D CA -0.108 53.993 54.000 0.168 0.000 0.844 77 D CB 0.854 41.751 40.800 0.163 0.000 1.059 77 D HN 0.488 nan 8.370 nan 0.000 0.493 78 L N 2.845 124.057 121.223 -0.019 0.000 2.465 78 L HA -0.043 4.296 4.340 -0.001 0.000 0.224 78 L C 1.509 178.349 176.870 -0.049 0.000 1.145 78 L CA 0.745 55.560 54.840 -0.042 0.000 0.834 78 L CB -0.001 42.022 42.059 -0.059 0.000 0.944 78 L HN 0.045 nan 8.230 nan 0.000 0.451 79 K N -0.085 120.277 120.400 -0.064 0.000 2.437 79 K HA 0.237 4.556 4.320 -0.001 0.000 0.205 79 K C -0.286 176.295 176.600 -0.032 0.000 1.026 79 K CA 0.155 56.409 56.287 -0.054 0.000 1.153 79 K CB 0.351 32.805 32.500 -0.078 0.000 0.863 79 K HN 0.210 nan 8.250 nan 0.000 0.502 80 Q N 0.329 120.116 119.800 -0.022 0.000 2.394 80 Q HA 0.231 4.570 4.340 -0.001 0.000 0.273 80 Q C -0.931 175.059 176.000 -0.017 0.000 1.089 80 Q CA -0.998 54.793 55.803 -0.020 0.000 0.812 80 Q CB 2.345 31.068 28.738 -0.023 0.000 1.353 80 Q HN 0.016 nan 8.270 nan 0.000 0.438 81 K N 1.841 122.231 120.400 -0.016 0.000 2.466 81 K HA -0.161 4.158 4.320 -0.001 0.000 0.278 81 K C -0.406 176.191 176.600 -0.006 0.000 1.048 81 K CA 0.723 57.004 56.287 -0.011 0.000 1.088 81 K CB 0.154 32.649 32.500 -0.009 0.000 0.884 81 K HN 0.631 nan 8.250 nan 0.000 0.478 82 D N 2.562 122.960 120.400 -0.004 0.000 3.017 82 D HA -0.179 4.460 4.640 -0.001 0.000 0.220 82 D C -0.748 175.554 176.300 0.002 0.000 1.141 82 D CA 1.799 55.800 54.000 0.002 0.000 0.848 82 D CB -1.630 39.177 40.800 0.011 0.000 1.102 82 D HN 1.104 nan 8.370 nan 0.000 0.427 83 T N -3.028 111.524 114.554 -0.004 0.000 3.219 83 T HA -0.206 4.143 4.350 -0.001 0.000 0.433 83 T C -2.084 172.618 174.700 0.003 0.000 0.771 83 T CA 0.440 62.537 62.100 -0.005 0.000 2.178 83 T CB -1.108 67.751 68.868 -0.015 0.000 1.666 83 T HN 0.408 nan 8.240 nan 0.000 0.607 84 P HA 0.443 nan 4.420 nan 0.000 0.275 84 P C 0.702 178.015 177.300 0.022 0.000 1.228 84 P CA -0.785 62.329 63.100 0.023 0.000 0.786 84 P CB 0.773 32.477 31.700 0.008 0.000 0.927 85 I N 2.570 123.164 120.570 0.041 0.000 2.533 85 I HA -0.039 4.130 4.170 -0.001 0.000 0.284 85 I C 1.686 177.853 176.117 0.083 0.000 1.109 85 I CA 0.101 61.404 61.300 0.006 0.000 1.412 85 I CB 0.830 38.830 38.000 0.000 0.000 1.396 85 I HN 0.219 nan 8.210 nan 0.000 0.543 86 V N 3.957 123.879 119.914 0.013 0.000 3.556 86 V HA 0.272 4.391 4.120 -0.001 0.000 0.287 86 V C -0.263 175.870 176.094 0.064 0.000 1.422 86 V CA -0.108 62.283 62.300 0.151 0.000 1.038 86 V CB -0.426 31.372 31.823 -0.042 0.000 0.850 86 V HN 0.685 nan 8.190 nan 0.000 0.437 87 Y N 0.389 120.564 120.300 -0.207 0.000 2.482 87 Y HA 0.782 5.331 4.550 -0.001 0.000 0.334 87 Y C -0.940 174.851 175.900 -0.182 0.000 1.091 87 Y CA -0.521 57.477 58.100 -0.171 0.000 1.027 87 Y CB 1.671 39.984 38.460 -0.246 0.000 1.306 87 Y HN 0.230 nan 8.280 nan 0.000 0.446 88 A N 3.784 125.952 122.820 -1.086 0.000 2.408 88 A HA 0.643 4.962 4.320 -0.001 0.000 0.295 88 A C -0.780 176.302 177.584 -0.836 0.000 1.040 88 A CA -0.251 51.317 52.037 -0.783 0.000 0.707 88 A CB 0.904 19.719 19.000 -0.309 0.000 1.235 88 A HN 1.119 nan 8.150 nan 0.000 0.418 89 S N 1.487 116.923 115.700 -0.439 0.000 2.593 89 S HA 0.220 4.690 4.470 -0.001 0.000 0.269 89 S C 0.635 175.251 174.600 0.026 0.000 1.334 89 S CA 0.290 58.423 58.200 -0.113 0.000 1.015 89 S CB 0.611 63.881 63.200 0.117 0.000 0.912 89 S HN 0.695 nan 8.310 nan 0.000 0.541 90 E N 1.272 121.507 120.200 0.058 0.000 2.118 90 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 90 E C 2.277 178.962 176.600 0.142 0.000 0.992 90 E CA 1.278 57.726 56.400 0.081 0.000 0.804 90 E CB -0.473 29.260 29.700 0.055 0.000 0.741 90 E HN 0.824 nan 8.360 nan 0.000 0.458 91 A N 0.808 123.724 122.820 0.160 0.000 1.972 91 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 91 A C 1.932 179.633 177.584 0.194 0.000 1.169 91 A CA 0.956 53.113 52.037 0.199 0.000 0.635 91 A CB -0.593 18.511 19.000 0.173 0.000 0.810 91 A HN 0.340 nan 8.150 nan 0.000 0.446 92 F N 0.546 120.522 119.950 0.044 0.000 2.163 92 F HA -0.061 4.465 4.527 -0.001 0.000 0.297 92 F C 1.863 177.693 175.800 0.050 0.000 1.094 92 F CA 1.491 59.505 58.000 0.024 0.000 1.290 92 F CB -0.197 38.798 39.000 -0.008 0.000 1.017 92 F HN 0.132 nan 8.300 nan 0.000 0.483 93 L N -0.883 120.454 121.223 0.190 0.000 2.017 93 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 93 L C 2.411 179.312 176.870 0.052 0.000 1.073 93 L CA 1.641 56.551 54.840 0.117 0.000 0.745 93 L CB -1.201 40.948 42.059 0.151 0.000 0.894 93 L HN 0.250 nan 8.230 nan 0.000 0.432 94 Y N 0.691 120.962 120.300 -0.049 0.000 2.145 94 Y HA -0.315 4.234 4.550 -0.001 0.000 0.286 94 Y C 2.666 178.479 175.900 -0.144 0.000 1.145 94 Y CA 1.749 59.804 58.100 -0.076 0.000 1.148 94 Y CB -0.389 38.042 38.460 -0.048 0.000 0.981 94 Y HN 0.078 nan 8.280 nan 0.000 0.507 95 M N -0.256 119.103 119.600 -0.401 0.000 2.080 95 M HA -0.219 4.261 4.480 -0.001 0.000 0.260 95 M C 1.988 177.927 176.300 -0.603 0.000 1.068 95 M CA 2.946 57.885 55.300 -0.603 0.000 1.109 95 M CB -0.477 31.851 32.600 -0.453 0.000 1.342 95 M HN 0.475 nan 8.290 nan 0.000 0.405 96 T N -3.302 110.966 114.554 -0.477 0.000 3.067 96 T HA 0.270 4.619 4.350 -0.001 0.000 0.261 96 T C 1.498 176.124 174.700 -0.122 0.000 1.110 96 T CA 0.814 62.761 62.100 -0.254 0.000 1.113 96 T CB -0.204 68.561 68.868 -0.171 0.000 0.917 96 T HN 0.759 nan 8.240 nan 0.000 0.499 97 G N 0.256 108.956 108.800 -0.167 0.000 2.159 97 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 97 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 97 G C -0.122 174.656 174.900 -0.203 0.000 0.977 97 G CA 0.205 45.195 45.100 -0.183 0.000 0.652 97 G HN 0.642 nan 8.290 nan 0.000 0.531 98 Y N 1.269 121.556 120.300 -0.022 0.000 2.403 98 Y HA 0.603 5.152 4.550 -0.001 0.000 0.323 98 Y C 1.104 177.018 175.900 0.023 0.000 1.226 98 Y CA -0.076 58.031 58.100 0.012 0.000 1.235 98 Y CB 1.597 40.089 38.460 0.054 0.000 1.248 98 Y HN 0.352 nan 8.280 nan 0.000 0.489 99 S N 0.055 115.869 115.700 0.190 0.000 2.672 99 S HA 0.145 4.614 4.470 -0.001 0.000 0.276 99 S C 0.813 175.477 174.600 0.105 0.000 1.207 99 S CA -0.565 57.700 58.200 0.109 0.000 1.002 99 S CB 1.119 64.357 63.200 0.062 0.000 0.998 99 S HN 0.787 nan 8.310 nan 0.000 0.542 100 N N 1.276 120.012 118.700 0.061 0.000 2.104 100 N HA -0.113 4.626 4.740 -0.001 0.000 0.190 100 N C 1.826 177.341 175.510 0.009 0.000 1.024 100 N CA 1.949 55.015 53.050 0.027 0.000 0.853 100 N CB -0.793 37.686 38.487 -0.013 0.000 1.008 100 N HN 0.790 nan 8.380 nan 0.000 0.424 101 A N 0.248 123.072 122.820 0.008 0.000 1.969 101 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 101 A C 1.979 179.564 177.584 0.000 0.000 1.169 101 A CA 1.435 53.471 52.037 -0.001 0.000 0.635 101 A CB -0.479 18.523 19.000 0.002 0.000 0.810 101 A HN 0.479 nan 8.150 nan 0.000 0.445 102 E N -0.466 119.742 120.200 0.013 0.000 2.285 102 E HA -0.059 4.290 4.350 -0.001 0.000 0.194 102 E C 1.904 178.399 176.600 -0.175 0.000 0.997 102 E CA 1.151 57.528 56.400 -0.038 0.000 0.845 102 E CB -0.028 29.725 29.700 0.088 0.000 0.782 102 E HN 0.662 nan 8.360 nan 0.000 0.491 103 V N -1.550 118.337 119.914 -0.046 0.000 2.672 103 V HA 0.116 4.236 4.120 -0.001 0.000 0.242 103 V C 1.046 177.183 176.094 0.072 0.000 1.059 103 V CA -0.033 62.279 62.300 0.021 0.000 1.081 103 V CB -0.376 31.620 31.823 0.288 0.000 0.752 103 V HN 0.003 nan 8.190 nan 0.000 0.472 104 L N 2.489 123.749 121.223 0.061 0.000 2.525 104 L HA 0.436 4.775 4.340 -0.001 0.000 0.278 104 L C 1.568 178.555 176.870 0.195 0.000 1.218 104 L CA 1.348 56.262 54.840 0.124 0.000 0.878 104 L CB 0.129 42.207 42.059 0.032 0.000 1.127 104 L HN 0.656 nan 8.230 nan 0.000 0.492 105 G N 2.261 111.215 108.800 0.257 0.000 2.179 105 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 105 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 105 G C 0.187 175.143 174.900 0.093 0.000 0.977 105 G CA -0.108 45.093 45.100 0.169 0.000 0.641 105 G HN 0.524 nan 8.290 nan 0.000 0.533 106 R N 0.224 120.787 120.500 0.106 0.000 2.668 106 R HA 0.575 4.914 4.340 -0.001 0.000 0.279 106 R C 0.197 176.599 176.300 0.170 0.000 0.976 106 R CA -0.839 55.336 56.100 0.125 0.000 0.978 106 R CB 0.584 30.951 30.300 0.111 0.000 1.133 106 R HN 0.219 nan 8.270 nan 0.000 0.484 107 N N 0.836 119.631 118.700 0.159 0.000 2.530 107 N HA -0.043 4.696 4.740 -0.001 0.000 0.273 107 N C 0.379 175.976 175.510 0.145 0.000 1.173 107 N CA 0.013 53.127 53.050 0.106 0.000 0.967 107 N CB 1.109 39.636 38.487 0.067 0.000 1.109 107 N HN 0.577 nan 8.380 nan 0.000 0.453 108 C N 3.852 123.150 119.300 -0.003 0.000 2.466 108 C HA -0.008 4.451 4.460 -0.001 0.000 0.283 108 C C 2.392 177.154 174.990 -0.380 0.000 1.472 108 C CA 0.155 59.031 59.018 -0.237 0.000 1.765 108 C CB -1.557 26.070 27.740 -0.188 0.000 1.724 108 C HN 0.827 nan 8.230 nan 0.000 0.560 109 R N 0.661 121.080 120.500 -0.134 0.000 2.293 109 R HA -0.150 4.189 4.340 -0.001 0.000 0.219 109 R C 1.746 178.010 176.300 -0.060 0.000 1.091 109 R CA 1.996 58.044 56.100 -0.087 0.000 1.004 109 R CB -1.079 29.221 30.300 -0.001 0.000 0.865 109 R HN 0.617 nan 8.270 nan 0.000 0.469 110 F N 0.283 120.246 119.950 0.022 0.000 2.333 110 F HA 0.071 4.597 4.527 -0.001 0.000 0.300 110 F C 1.450 177.287 175.800 0.062 0.000 1.083 110 F CA 0.434 58.443 58.000 0.015 0.000 1.395 110 F CB -0.413 38.551 39.000 -0.060 0.000 1.056 110 F HN -0.092 nan 8.300 nan 0.000 0.529 111 L N 0.208 121.181 121.223 -0.417 0.000 2.465 111 L HA -0.085 4.254 4.340 -0.001 0.000 0.224 111 L C 1.988 178.934 176.870 0.127 0.000 1.145 111 L CA 0.767 55.552 54.840 -0.092 0.000 0.834 111 L CB -0.757 41.159 42.059 -0.238 0.000 0.944 111 L HN 0.290 nan 8.230 nan 0.000 0.451 112 Q N -1.116 118.753 119.800 0.115 0.000 2.482 112 Q HA 0.032 4.371 4.340 -0.001 0.000 0.209 112 Q C 0.489 176.740 176.000 0.420 0.000 0.961 112 Q CA 0.104 56.039 55.803 0.220 0.000 0.945 112 Q CB 0.407 29.210 28.738 0.109 0.000 1.012 112 Q HN 0.188 nan 8.270 nan 0.000 0.515 113 S N -0.444 115.470 115.700 0.357 0.000 2.541 113 S HA 0.307 4.776 4.470 -0.001 0.000 0.280 113 S C -2.211 172.339 174.600 -0.082 0.000 1.112 113 S CA -1.863 56.404 58.200 0.111 0.000 0.925 113 S CB 1.298 64.572 63.200 0.124 0.000 1.067 113 S HN -0.127 nan 8.310 nan 0.000 0.479 114 P HA -0.053 nan 4.420 nan 0.000 0.225 114 P C 0.216 177.475 177.300 -0.069 0.000 1.148 114 P CA 1.080 63.913 63.100 -0.444 0.000 0.779 114 P CB -0.147 31.096 31.700 -0.761 0.000 0.780 115 D N -2.059 118.331 120.400 -0.017 0.000 2.369 115 D HA 0.163 4.802 4.640 -0.001 0.000 0.211 115 D C 1.382 177.766 176.300 0.140 0.000 1.077 115 D CA 0.165 54.198 54.000 0.055 0.000 0.842 115 D CB -0.965 39.853 40.800 0.030 0.000 0.947 115 D HN 0.146 nan 8.370 nan 0.000 0.509 116 G N 0.535 109.466 108.800 0.218 0.000 2.179 116 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 116 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 116 G C -0.025 174.985 174.900 0.183 0.000 1.010 116 G CA 0.528 45.800 45.100 0.287 0.000 0.736 116 G HN 0.387 nan 8.290 nan 0.000 0.513 117 M N 0.168 119.853 119.600 0.141 0.000 2.046 117 M HA 0.548 5.027 4.480 -0.001 0.000 0.309 117 M C -0.699 175.660 176.300 0.099 0.000 0.935 117 M CA -0.605 54.756 55.300 0.101 0.000 0.915 117 M CB 2.428 35.066 32.600 0.065 0.000 1.474 117 M HN -0.084 nan 8.290 nan 0.000 0.415 118 V N 3.724 123.703 119.914 0.108 0.000 2.488 118 V HA 0.401 4.520 4.120 -0.001 0.000 0.293 118 V C -0.268 175.866 176.094 0.066 0.000 1.027 118 V CA -1.000 61.351 62.300 0.086 0.000 0.862 118 V CB 1.951 33.835 31.823 0.102 0.000 1.008 118 V HN 0.651 nan 8.190 nan 0.000 0.428 119 K N 4.489 124.914 120.400 0.042 0.000 2.218 119 K HA 0.457 4.776 4.320 -0.001 0.000 0.276 119 K C -2.587 174.028 176.600 0.025 0.000 1.022 119 K CA -2.114 54.193 56.287 0.032 0.000 0.946 119 K CB 1.520 34.032 32.500 0.020 0.000 1.000 119 K HN 0.309 nan 8.250 nan 0.000 0.468 120 P HA 0.010 nan 4.420 nan 0.000 0.265 120 P C -0.364 176.941 177.300 0.009 0.000 1.193 120 P CA 0.439 63.549 63.100 0.017 0.000 0.765 120 P CB 0.373 32.082 31.700 0.015 0.000 0.823 121 K N -0.916 119.487 120.400 0.005 0.000 3.547 121 K HA -0.163 4.157 4.320 -0.001 0.000 0.309 121 K C 0.414 177.013 176.600 -0.002 0.000 1.324 121 K CA 1.203 57.490 56.287 0.001 0.000 0.988 121 K CB -2.037 30.463 32.500 -0.000 0.000 1.261 121 K HN 0.694 nan 8.250 nan 0.000 0.444 122 S N 0.192 115.892 115.700 -0.000 0.000 2.593 122 S HA 0.246 4.715 4.470 -0.001 0.000 0.269 122 S C 0.328 174.921 174.600 -0.012 0.000 1.334 122 S CA -0.413 57.783 58.200 -0.006 0.000 1.015 122 S CB 1.353 64.551 63.200 -0.003 0.000 0.912 122 S HN 0.122 nan 8.310 nan 0.000 0.541 123 T N 3.072 117.614 114.554 -0.022 0.000 2.727 123 T HA 0.336 4.685 4.350 -0.001 0.000 0.298 123 T C 0.126 174.800 174.700 -0.044 0.000 0.942 123 T CA -0.441 61.642 62.100 -0.028 0.000 0.997 123 T CB 0.047 68.896 68.868 -0.032 0.000 0.917 123 T HN 0.483 nan 8.240 nan 0.000 0.487 124 R N 2.496 122.975 120.500 -0.035 0.000 2.623 124 R HA 0.148 4.487 4.340 -0.001 0.000 0.271 124 R C 1.439 177.674 176.300 -0.108 0.000 1.043 124 R CA 0.265 56.336 56.100 -0.048 0.000 1.083 124 R CB 0.310 30.611 30.300 0.002 0.000 0.974 124 R HN 0.594 nan 8.270 nan 0.000 0.436 125 K N 1.920 122.177 120.400 -0.238 0.000 2.128 125 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 125 K C 0.611 176.978 176.600 -0.387 0.000 1.050 125 K CA 1.159 57.183 56.287 -0.438 0.000 0.966 125 K CB 0.201 32.192 32.500 -0.848 0.000 0.759 125 K HN 0.475 nan 8.250 nan 0.000 0.454 126 Y N 0.260 120.606 120.300 0.078 0.000 2.458 126 Y HA 0.208 4.757 4.550 -0.001 0.000 0.256 126 Y C 0.139 176.108 175.900 0.115 0.000 1.159 126 Y CA -0.512 57.673 58.100 0.141 0.000 1.261 126 Y CB 0.649 39.289 38.460 0.301 0.000 1.119 126 Y HN -0.295 nan 8.280 nan 0.000 0.524 127 V N 0.284 120.293 119.914 0.158 0.000 2.588 127 V HA 0.171 4.290 4.120 -0.001 0.000 0.304 127 V C -0.680 175.435 176.094 0.036 0.000 1.042 127 V CA -1.565 60.787 62.300 0.087 0.000 0.877 127 V CB 2.068 33.937 31.823 0.077 0.000 0.996 127 V HN -0.002 nan 8.190 nan 0.000 0.425 128 D N 2.672 123.084 120.400 0.021 0.000 2.488 128 D HA 0.037 4.677 4.640 -0.001 0.000 0.238 128 D C 1.175 177.477 176.300 0.003 0.000 1.138 128 D CA 0.688 54.692 54.000 0.008 0.000 0.873 128 D CB 1.311 42.112 40.800 0.003 0.000 1.183 128 D HN 0.487 nan 8.370 nan 0.000 0.458 129 S N 2.268 117.967 115.700 -0.002 0.000 2.406 129 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 129 S C 1.468 176.065 174.600 -0.004 0.000 1.020 129 S CA 0.673 58.870 58.200 -0.004 0.000 0.965 129 S CB -0.268 62.928 63.200 -0.008 0.000 0.798 129 S HN 0.570 nan 8.310 nan 0.000 0.488 130 N N 0.904 119.602 118.700 -0.003 0.000 2.244 130 N HA -0.047 4.692 4.740 -0.001 0.000 0.183 130 N C 1.679 177.188 175.510 -0.002 0.000 1.016 130 N CA 1.484 54.532 53.050 -0.003 0.000 0.866 130 N CB -0.274 38.211 38.487 -0.003 0.000 0.980 130 N HN 0.246 nan 8.380 nan 0.000 0.430 131 T N 0.691 115.244 114.554 -0.002 0.000 2.737 131 T HA -0.009 4.340 4.350 -0.001 0.000 0.265 131 T C 1.890 176.588 174.700 -0.003 0.000 1.038 131 T CA 0.787 62.886 62.100 -0.001 0.000 1.144 131 T CB -0.243 68.623 68.868 -0.002 0.000 0.866 131 T HN 0.166 nan 8.240 nan 0.000 0.434 132 I N 1.594 122.161 120.570 -0.004 0.000 2.226 132 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 132 I C 2.569 178.682 176.117 -0.007 0.000 1.100 132 I CA 1.085 62.381 61.300 -0.006 0.000 1.374 132 I CB -0.394 37.604 38.000 -0.004 0.000 1.057 132 I HN 0.211 nan 8.210 nan 0.000 0.413 133 N N 0.561 119.257 118.700 -0.006 0.000 2.120 133 N HA -0.166 4.573 4.740 -0.001 0.000 0.188 133 N C 1.742 177.247 175.510 -0.008 0.000 1.024 133 N CA 1.921 54.967 53.050 -0.007 0.000 0.852 133 N CB -0.158 38.325 38.487 -0.006 0.000 1.003 133 N HN 0.166 nan 8.380 nan 0.000 0.424 134 T N 0.486 115.037 114.554 -0.006 0.000 2.746 134 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 134 T C 1.900 176.595 174.700 -0.008 0.000 1.039 134 T CA 1.329 63.426 62.100 -0.005 0.000 1.142 134 T CB -0.170 68.698 68.868 0.000 0.000 0.866 134 T HN 0.275 nan 8.240 nan 0.000 0.444 135 M N 0.363 119.957 119.600 -0.009 0.000 2.117 135 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 135 M C 2.559 178.847 176.300 -0.021 0.000 1.065 135 M CA 1.407 56.698 55.300 -0.014 0.000 1.114 135 M CB -0.380 32.210 32.600 -0.016 0.000 1.361 135 M HN 0.105 nan 8.290 nan 0.000 0.408 136 R N 0.946 121.435 120.500 -0.018 0.000 2.081 136 R HA -0.134 4.206 4.340 -0.001 0.000 0.235 136 R C 1.992 178.279 176.300 -0.021 0.000 1.131 136 R CA 1.483 57.571 56.100 -0.019 0.000 0.960 136 R CB 0.010 30.302 30.300 -0.014 0.000 0.856 136 R HN 0.294 nan 8.270 nan 0.000 0.436 137 K N -0.252 120.137 120.400 -0.018 0.000 2.155 137 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 137 K C 2.043 178.628 176.600 -0.026 0.000 1.052 137 K CA 1.022 57.297 56.287 -0.019 0.000 0.948 137 K CB -0.004 32.487 32.500 -0.014 0.000 0.728 137 K HN 0.213 nan 8.250 nan 0.000 0.448 138 A N 1.806 124.610 122.820 -0.028 0.000 1.858 138 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 138 A C 2.123 179.673 177.584 -0.056 0.000 1.190 138 A CA 1.212 53.226 52.037 -0.038 0.000 0.617 138 A CB -0.581 18.400 19.000 -0.032 0.000 0.827 138 A HN 0.140 nan 8.150 nan 0.000 0.443 139 I N 0.028 120.566 120.570 -0.053 0.000 2.163 139 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 139 I C 1.922 178.000 176.117 -0.065 0.000 1.085 139 I CA 1.675 62.936 61.300 -0.065 0.000 1.347 139 I CB -0.642 37.328 38.000 -0.052 0.000 1.044 139 I HN 0.246 nan 8.210 nan 0.000 0.408 140 D N 0.912 121.285 120.400 -0.046 0.000 2.149 140 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 140 D C 2.132 178.407 176.300 -0.041 0.000 0.990 140 D CA 1.300 55.277 54.000 -0.038 0.000 0.839 140 D CB -0.236 40.548 40.800 -0.026 0.000 0.948 140 D HN 0.330 nan 8.370 nan 0.000 0.460 141 R N 0.248 120.720 120.500 -0.047 0.000 2.310 141 R HA 0.116 4.455 4.340 -0.001 0.000 0.202 141 R C 0.031 176.284 176.300 -0.078 0.000 0.933 141 R CA -0.097 55.976 56.100 -0.045 0.000 1.054 141 R CB -0.002 30.278 30.300 -0.034 0.000 0.985 141 R HN 0.010 nan 8.270 nan 0.000 0.489 142 N N 0.247 118.870 118.700 -0.128 0.000 2.727 142 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 142 N C -1.057 174.304 175.510 -0.249 0.000 1.048 142 N CA 1.223 54.114 53.050 -0.264 0.000 0.714 142 N CB -0.928 37.353 38.487 -0.343 0.000 0.959 142 N HN 0.365 nan 8.380 nan 0.000 0.544 143 A N 0.160 122.892 122.820 -0.146 0.000 2.330 143 A HA 0.501 4.821 4.320 -0.001 0.000 0.327 143 A C 0.437 177.970 177.584 -0.085 0.000 1.155 143 A CA -0.635 51.343 52.037 -0.098 0.000 0.803 143 A CB 1.115 20.083 19.000 -0.054 0.000 1.208 143 A HN 0.239 nan 8.150 nan 0.000 0.477 144 E N 0.116 120.277 120.200 -0.064 0.000 2.418 144 E HA 0.347 4.696 4.350 -0.001 0.000 0.261 144 E C -0.600 175.989 176.600 -0.019 0.000 1.070 144 E CA 0.078 56.456 56.400 -0.037 0.000 0.931 144 E CB 1.121 30.811 29.700 -0.016 0.000 0.954 144 E HN 0.435 nan 8.360 nan 0.000 0.439 145 V N 1.175 121.086 119.914 -0.005 0.000 3.147 145 V HA 0.264 4.384 4.120 -0.001 0.000 0.299 145 V C -1.855 174.253 176.094 0.024 0.000 1.302 145 V CA -0.493 61.812 62.300 0.008 0.000 1.015 145 V CB 2.250 34.073 31.823 -0.001 0.000 1.086 145 V HN 0.761 nan 8.190 nan 0.000 0.437 146 Q N 3.293 123.121 119.800 0.047 0.000 2.271 146 Q HA 0.783 5.123 4.340 -0.001 0.000 0.268 146 Q C -1.757 174.321 176.000 0.129 0.000 1.021 146 Q CA -0.462 55.392 55.803 0.084 0.000 0.802 146 Q CB 2.251 31.053 28.738 0.107 0.000 1.282 146 Q HN 1.177 nan 8.270 nan 0.000 0.431 147 V N -0.333 119.674 119.914 0.155 0.000 3.202 147 V HA 0.669 4.789 4.120 -0.001 0.000 0.306 147 V C -1.312 174.901 176.094 0.198 0.000 1.283 147 V CA -0.969 61.415 62.300 0.140 0.000 1.065 147 V CB 2.336 34.199 31.823 0.067 0.000 1.079 147 V HN 0.820 nan 8.190 nan 0.000 0.448 148 E N 0.278 120.544 120.200 0.110 0.000 2.165 148 E HA 0.700 5.049 4.350 -0.001 0.000 0.266 148 E C -1.553 175.052 176.600 0.008 0.000 0.889 148 E CA -0.519 55.930 56.400 0.081 0.000 0.756 148 E CB 2.345 32.048 29.700 0.004 0.000 1.131 148 E HN 0.713 nan 8.360 nan 0.000 0.411 149 V N 3.807 123.705 119.914 -0.027 0.000 2.789 149 V HA 0.358 4.477 4.120 -0.001 0.000 0.311 149 V C -0.746 175.224 176.094 -0.207 0.000 1.073 149 V CA -0.738 61.509 62.300 -0.087 0.000 0.921 149 V CB 2.144 33.925 31.823 -0.069 0.000 1.009 149 V HN 0.415 nan 8.190 nan 0.000 0.426 150 V N 6.967 126.746 119.914 -0.225 0.000 2.521 150 V HA 0.337 4.457 4.120 -0.001 0.000 0.286 150 V C 0.410 176.155 176.094 -0.581 0.000 1.034 150 V CA 0.292 62.347 62.300 -0.409 0.000 1.045 150 V CB 0.452 32.100 31.823 -0.292 0.000 0.974 150 V HN 0.990 nan 8.190 nan 0.000 0.480 151 N N 2.842 120.931 118.700 -1.018 0.000 2.629 151 N HA 0.727 5.466 4.740 -0.001 0.000 0.279 151 N C -1.676 173.110 175.510 -1.207 0.000 1.344 151 N CA -0.681 51.776 53.050 -0.988 0.000 0.789 151 N CB 2.326 40.153 38.487 -1.101 0.000 1.508 151 N HN 0.435 nan 8.380 nan 0.000 0.516 152 F N 0.640 120.533 119.950 -0.094 0.000 2.578 152 F HA 0.445 4.971 4.527 -0.001 0.000 0.311 152 F C 0.161 176.192 175.800 0.384 0.000 1.094 152 F CA -0.855 57.240 58.000 0.158 0.000 0.923 152 F CB 1.624 40.672 39.000 0.079 0.000 1.230 152 F HN 0.075 nan 8.300 nan 0.000 0.450 153 K N 1.040 121.731 120.400 0.486 0.000 2.117 153 K HA 0.246 4.565 4.320 -0.001 0.000 0.240 153 K C 1.033 177.699 176.600 0.110 0.000 1.031 153 K CA -0.855 55.588 56.287 0.260 0.000 0.909 153 K CB 0.994 33.509 32.500 0.025 0.000 1.097 153 K HN 0.608 nan 8.250 nan 0.000 0.492 154 K N 1.336 121.534 120.400 -0.337 0.000 2.113 154 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 154 K C 1.326 177.793 176.600 -0.223 0.000 1.047 154 K CA 2.086 57.975 56.287 -0.664 0.000 0.928 154 K CB -0.089 31.791 32.500 -1.034 0.000 0.716 154 K HN 0.588 nan 8.250 nan 0.000 0.446 155 N N -0.491 118.124 118.700 -0.140 0.000 2.461 155 N HA -0.017 4.723 4.740 -0.001 0.000 0.188 155 N C 0.931 176.435 175.510 -0.009 0.000 1.134 155 N CA 1.166 54.175 53.050 -0.069 0.000 0.878 155 N CB 0.359 38.807 38.487 -0.064 0.000 0.972 155 N HN 0.401 nan 8.380 nan 0.000 0.456 156 G N -0.633 108.194 108.800 0.044 0.000 2.175 156 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.244 156 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.244 156 G C -0.267 174.744 174.900 0.184 0.000 0.982 156 G CA 0.154 45.305 45.100 0.085 0.000 0.641 156 G HN 0.619 nan 8.290 nan 0.000 0.527 157 Q N 0.818 120.712 119.800 0.158 0.000 2.311 157 Q HA 0.277 4.617 4.340 -0.001 0.000 0.272 157 Q C 0.734 176.886 176.000 0.254 0.000 1.012 157 Q CA -0.294 55.604 55.803 0.158 0.000 0.891 157 Q CB 0.386 29.167 28.738 0.071 0.000 1.201 157 Q HN 0.540 nan 8.270 nan 0.000 0.391 158 R N 4.032 124.637 120.500 0.176 0.000 2.390 158 R HA 0.341 4.681 4.340 -0.001 0.000 0.291 158 R C -1.096 175.209 176.300 0.009 0.000 1.070 158 R CA -0.040 56.020 56.100 -0.068 0.000 1.014 158 R CB 0.368 30.622 30.300 -0.078 0.000 1.007 158 R HN 0.530 nan 8.270 nan 0.000 0.466 159 F N 0.567 120.339 119.950 -0.297 0.000 2.654 159 F HA 0.456 4.983 4.527 -0.001 0.000 0.308 159 F C -1.731 173.952 175.800 -0.194 0.000 1.108 159 F CA -1.281 56.607 58.000 -0.188 0.000 0.957 159 F CB 1.090 40.007 39.000 -0.139 0.000 1.309 159 F HN 0.057 nan 8.300 nan 0.000 0.446 160 V N 2.900 122.787 119.914 -0.046 0.000 2.383 160 V HA 0.282 4.402 4.120 -0.001 0.000 0.275 160 V C -0.481 175.636 176.094 0.038 0.000 1.036 160 V CA -0.516 61.712 62.300 -0.120 0.000 0.889 160 V CB 0.992 32.785 31.823 -0.049 0.000 0.985 160 V HN 0.743 nan 8.190 nan 0.000 0.459 161 N N 4.721 123.371 118.700 -0.084 0.000 2.439 161 N HA 0.190 4.929 4.740 -0.001 0.000 0.249 161 N C -0.779 174.851 175.510 0.200 0.000 1.003 161 N CA -0.437 52.687 53.050 0.122 0.000 0.942 161 N CB 0.751 39.235 38.487 -0.005 0.000 1.115 161 N HN 0.666 nan 8.380 nan 0.000 0.505 162 F N 5.472 125.467 119.950 0.074 0.000 2.464 162 F HA 0.260 4.786 4.527 -0.001 0.000 0.353 162 F C -0.623 175.226 175.800 0.083 0.000 1.191 162 F CA -1.107 56.926 58.000 0.056 0.000 1.147 162 F CB 0.404 39.438 39.000 0.056 0.000 1.294 162 F HN 0.333 nan 8.300 nan 0.000 0.583 163 L N 6.545 127.859 121.223 0.153 0.000 2.307 163 L HA 0.522 4.861 4.340 -0.001 0.000 0.284 163 L C -0.838 176.006 176.870 -0.044 0.000 1.023 163 L CA 0.116 54.967 54.840 0.017 0.000 0.810 163 L CB 1.906 44.000 42.059 0.058 0.000 1.231 163 L HN 0.416 nan 8.230 nan 0.000 0.423 164 T N 6.277 120.807 114.554 -0.039 0.000 2.824 164 T HA 0.626 4.975 4.350 -0.001 0.000 0.282 164 T C -0.472 174.302 174.700 0.124 0.000 0.993 164 T CA -0.356 61.751 62.100 0.012 0.000 0.967 164 T CB 1.208 70.049 68.868 -0.044 0.000 0.960 164 T HN 0.557 nan 8.240 nan 0.000 0.441 165 M N 3.863 123.505 119.600 0.070 0.000 2.321 165 M HA 0.584 5.063 4.480 -0.001 0.000 0.315 165 M C -1.064 175.263 176.300 0.045 0.000 1.052 165 M CA -0.606 54.719 55.300 0.042 0.000 0.936 165 M CB 2.004 34.592 32.600 -0.019 0.000 1.639 165 M HN 0.390 nan 8.290 nan 0.000 0.433 166 I N 4.596 125.207 120.570 0.067 0.000 2.498 166 I HA 0.469 4.638 4.170 -0.001 0.000 0.290 166 I C -2.226 173.875 176.117 -0.027 0.000 1.032 166 I CA -2.071 59.255 61.300 0.043 0.000 1.073 166 I CB 2.483 40.570 38.000 0.146 0.000 1.251 166 I HN 0.383 nan 8.210 nan 0.000 0.426 167 P HA 0.159 nan 4.420 nan 0.000 0.271 167 P C -0.892 176.392 177.300 -0.027 0.000 1.218 167 P CA -0.098 62.855 63.100 -0.246 0.000 0.780 167 P CB 1.637 32.892 31.700 -0.741 0.000 0.901 168 V N 4.046 124.007 119.914 0.079 0.000 2.709 168 V HA 0.358 4.478 4.120 -0.001 0.000 0.308 168 V C 0.485 176.656 176.094 0.129 0.000 1.062 168 V CA -0.835 61.523 62.300 0.096 0.000 0.901 168 V CB 2.106 33.834 31.823 -0.157 0.000 1.003 168 V HN 0.475 nan 8.190 nan 0.000 0.425 169 R N 2.523 123.063 120.500 0.067 0.000 2.349 169 R HA 0.448 4.787 4.340 -0.001 0.000 0.299 169 R C -0.433 175.862 176.300 -0.009 0.000 1.027 169 R CA -0.670 55.407 56.100 -0.038 0.000 0.958 169 R CB 0.994 31.214 30.300 -0.132 0.000 1.047 169 R HN 0.884 nan 8.270 nan 0.000 0.468 170 D N 1.452 121.850 120.400 -0.003 0.000 2.453 170 D HA -0.003 4.636 4.640 -0.001 0.000 0.282 170 D C 0.361 176.752 176.300 0.151 0.000 1.222 170 D CA -0.422 53.675 54.000 0.163 0.000 1.079 170 D CB 0.251 41.106 40.800 0.091 0.000 1.128 170 D HN 0.298 nan 8.370 nan 0.000 0.568 171 E N -1.379 118.918 120.200 0.161 0.000 2.409 171 E HA -0.047 4.302 4.350 -0.001 0.000 0.198 171 E C 1.738 178.364 176.600 0.043 0.000 1.024 171 E CA 1.423 57.883 56.400 0.100 0.000 0.861 171 E CB -0.645 29.109 29.700 0.089 0.000 0.788 171 E HN 0.664 nan 8.360 nan 0.000 0.521 172 T N -4.049 110.517 114.554 0.020 0.000 3.067 172 T HA 0.193 4.542 4.350 -0.001 0.000 0.261 172 T C 1.742 176.423 174.700 -0.031 0.000 1.110 172 T CA 0.616 62.710 62.100 -0.010 0.000 1.113 172 T CB 0.174 69.027 68.868 -0.026 0.000 0.917 172 T HN 0.250 nan 8.240 nan 0.000 0.499 173 G N 0.719 109.495 108.800 -0.039 0.000 2.195 173 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.246 173 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.246 173 G C -0.181 174.624 174.900 -0.159 0.000 0.984 173 G CA 0.077 45.130 45.100 -0.078 0.000 0.633 173 G HN 0.648 nan 8.290 nan 0.000 0.525 174 E N -0.280 119.833 120.200 -0.145 0.000 2.214 174 E HA 0.512 4.862 4.350 -0.001 0.000 0.274 174 E C -0.442 176.053 176.600 -0.175 0.000 0.977 174 E CA -1.086 55.201 56.400 -0.188 0.000 0.827 174 E CB 0.855 30.494 29.700 -0.102 0.000 1.130 174 E HN 0.199 nan 8.360 nan 0.000 0.394 175 Y N 1.578 121.835 120.300 -0.072 0.000 2.810 175 Y HA -0.068 4.482 4.550 -0.001 0.000 0.332 175 Y C 1.382 177.186 175.900 -0.159 0.000 1.243 175 Y CA 0.654 58.694 58.100 -0.100 0.000 1.537 175 Y CB 0.195 38.612 38.460 -0.072 0.000 1.265 175 Y HN 0.527 nan 8.280 nan 0.000 0.572 176 R N 1.292 121.747 120.500 -0.076 0.000 2.562 176 R HA 0.247 4.586 4.340 -0.001 0.000 0.191 176 R C -1.176 174.856 176.300 -0.446 0.000 0.835 176 R CA 0.316 56.205 56.100 -0.352 0.000 1.036 176 R CB 0.108 30.035 30.300 -0.621 0.000 1.437 176 R HN 0.592 nan 8.270 nan 0.000 0.654 177 Y N -0.962 119.292 120.300 -0.077 0.000 2.650 177 Y HA 0.664 5.214 4.550 -0.001 0.000 0.331 177 Y C -0.328 175.488 175.900 -0.140 0.000 1.082 177 Y CA -1.167 56.854 58.100 -0.131 0.000 1.171 177 Y CB 2.134 40.461 38.460 -0.222 0.000 1.326 177 Y HN -0.088 nan 8.280 nan 0.000 0.513 178 S N 1.641 117.368 115.700 0.045 0.000 2.594 178 S HA 0.530 5.000 4.470 -0.001 0.000 0.296 178 S C -1.291 173.249 174.600 -0.099 0.000 1.124 178 S CA -0.723 57.448 58.200 -0.048 0.000 1.011 178 S CB 0.694 63.854 63.200 -0.067 0.000 1.016 178 S HN 0.664 nan 8.310 nan 0.000 0.485 179 M N 4.719 124.242 119.600 -0.129 0.000 2.268 179 M HA 0.649 5.128 4.480 -0.001 0.000 0.344 179 M C -0.014 176.050 176.300 -0.393 0.000 1.106 179 M CA -0.365 54.770 55.300 -0.275 0.000 1.010 179 M CB 1.100 33.542 32.600 -0.264 0.000 1.649 179 M HN 0.777 nan 8.290 nan 0.000 0.443 180 G N 3.936 112.431 108.800 -0.507 0.000 2.416 180 G HA2 0.689 4.649 3.960 -0.001 0.000 0.329 180 G HA3 0.689 4.649 3.960 -0.001 0.000 0.329 180 G C -1.757 172.768 174.900 -0.626 0.000 1.173 180 G CA -0.443 44.409 45.100 -0.412 0.000 0.929 180 G HN 0.651 nan 8.290 nan 0.000 0.475 181 F N 0.623 120.545 119.950 -0.047 0.000 2.427 181 F HA 0.445 4.971 4.527 -0.001 0.000 0.348 181 F C 0.145 175.929 175.800 -0.027 0.000 1.125 181 F CA -0.806 57.172 58.000 -0.035 0.000 0.989 181 F CB 2.442 41.395 39.000 -0.078 0.000 1.165 181 F HN 0.190 nan 8.300 nan 0.000 0.442 182 Q N 2.268 122.178 119.800 0.183 0.000 2.274 182 Q HA 0.634 4.974 4.340 -0.001 0.000 0.260 182 Q C -0.965 175.139 176.000 0.175 0.000 0.974 182 Q CA -0.509 55.412 55.803 0.196 0.000 0.876 182 Q CB 2.272 31.195 28.738 0.308 0.000 1.297 182 Q HN 0.710 nan 8.270 nan 0.000 0.446 183 C N 2.141 121.550 119.300 0.182 0.000 2.516 183 C HA 0.485 4.944 4.460 -0.001 0.000 0.338 183 C C -0.260 174.868 174.990 0.229 0.000 1.132 183 C CA -0.433 58.693 59.018 0.180 0.000 1.310 183 C CB 0.605 28.458 27.740 0.188 0.000 1.898 183 C HN 1.034 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.286 120.200 0.143 0.000 2.725 184 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 184 E CA 0.000 56.495 56.400 0.158 0.000 0.976 184 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440