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 3is2_1_B DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSCALIL CDLKQKDTPI DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCE 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.313 176.300 0.021 0.000 1.140 36 M CA 0.000 55.313 55.300 0.022 0.000 0.988 36 M CB 0.000 32.603 32.600 0.005 0.000 1.302 37 H N 2.428 121.487 119.070 -0.018 0.000 2.741 37 H HA 0.363 4.919 4.556 0.000 0.000 0.282 37 H C -1.087 174.213 175.328 -0.048 0.000 1.122 37 H CA 0.422 56.458 56.048 -0.020 0.000 1.293 37 H CB 0.737 30.490 29.762 -0.015 0.000 1.415 37 H HN 0.524 nan 8.280 nan 0.000 0.472 38 T N 7.268 121.757 114.554 -0.108 0.000 2.747 38 T HA 0.234 4.585 4.350 0.001 0.000 0.301 38 T C 0.667 175.292 174.700 -0.126 0.000 0.952 38 T CA -0.631 61.379 62.100 -0.151 0.000 0.983 38 T CB -0.089 68.647 68.868 -0.221 0.000 0.930 38 T HN 0.416 nan 8.240 nan 0.000 0.494 39 L N 4.296 125.484 121.223 -0.058 0.000 2.315 39 L HA 0.442 4.783 4.340 0.001 0.000 0.283 39 L C -0.369 176.416 176.870 -0.142 0.000 1.089 39 L CA -0.809 54.040 54.840 0.015 0.000 0.833 39 L CB -0.174 41.914 42.059 0.048 0.000 1.170 39 L HN 0.531 nan 8.230 nan 0.000 0.442 40 Y N 1.708 121.989 120.300 -0.032 0.000 2.320 40 Y HA 0.486 5.037 4.550 0.003 0.000 0.334 40 Y C 0.540 176.430 175.900 -0.017 0.000 1.055 40 Y CA -0.493 57.574 58.100 -0.056 0.000 1.143 40 Y CB 1.893 40.317 38.460 -0.061 0.000 1.193 40 Y HN 0.685 nan 8.280 nan 0.000 0.477 41 A N 5.882 128.770 122.820 0.113 0.000 2.316 41 A HA 0.416 4.737 4.320 0.001 0.000 0.311 41 A C -1.978 175.752 177.584 0.244 0.000 1.339 41 A CA -1.605 50.495 52.037 0.104 0.000 0.960 41 A CB -0.284 18.620 19.000 -0.161 0.000 1.152 41 A HN 0.750 nan 8.150 nan 0.000 0.547 42 P HA -0.262 nan 4.420 nan 0.000 0.060 42 P C 0.935 178.381 177.300 0.243 0.000 1.131 42 P CA 2.275 65.500 63.100 0.209 0.000 0.996 42 P CB -0.545 31.273 31.700 0.196 0.000 1.803 43 G N -3.770 105.229 108.800 0.331 0.000 2.801 43 G HA2 0.422 4.383 3.960 0.001 0.000 0.191 43 G HA3 0.422 4.383 3.960 0.001 0.000 0.191 43 G C 0.754 175.610 174.900 -0.074 0.000 1.223 43 G CA 0.661 45.947 45.100 0.311 0.000 0.904 43 G HN 0.506 nan 8.290 nan 0.000 0.789 44 G N -0.596 108.169 108.800 -0.058 0.000 2.145 44 G HA2 -0.197 3.764 3.960 0.001 0.000 0.145 44 G HA3 -0.197 3.764 3.960 0.001 0.000 0.145 44 G C -0.239 174.581 174.900 -0.133 0.000 1.017 44 G CA -0.417 44.492 45.100 -0.319 0.000 0.682 44 G HN 0.386 nan 8.290 nan 0.000 0.504 45 Y N 0.896 121.327 120.300 0.218 0.000 2.350 45 Y HA 0.496 5.046 4.550 0.001 0.000 0.340 45 Y C 0.526 176.394 175.900 -0.053 0.000 1.006 45 Y CA -0.952 57.211 58.100 0.105 0.000 1.166 45 Y CB 1.386 39.796 38.460 -0.082 0.000 1.168 45 Y HN 0.075 nan 8.280 nan 0.000 0.502 46 D N 4.228 124.499 120.400 -0.216 0.000 2.619 46 D HA 0.103 4.743 4.640 0.001 0.000 0.224 46 D C 0.984 176.812 176.300 -0.787 0.000 1.133 46 D CA 0.146 53.707 54.000 -0.731 0.000 1.017 46 D CB 0.039 40.331 40.800 -0.847 0.000 1.077 46 D HN 0.408 nan 8.370 nan 0.000 0.503 47 I N 1.515 121.793 120.570 -0.487 0.000 2.208 47 I HA -0.273 3.898 4.170 0.001 0.000 0.245 47 I C 2.209 178.180 176.117 -0.244 0.000 1.097 47 I CA 1.045 62.133 61.300 -0.352 0.000 1.363 47 I CB -0.645 37.066 38.000 -0.481 0.000 1.051 47 I HN 0.462 nan 8.210 nan 0.000 0.413 48 M N 0.196 119.644 119.600 -0.253 0.000 2.159 48 M HA -0.110 4.371 4.480 0.001 0.000 0.263 48 M C 2.335 178.540 176.300 -0.159 0.000 1.063 48 M CA 1.817 57.025 55.300 -0.154 0.000 1.110 48 M CB -0.872 31.644 32.600 -0.139 0.000 1.374 48 M HN 0.323 nan 8.290 nan 0.000 0.411 49 G N -0.459 108.161 108.800 -0.300 0.000 2.418 49 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 49 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 49 G C 1.054 175.885 174.900 -0.115 0.000 1.158 49 G CA 0.757 45.696 45.100 -0.268 0.000 0.771 49 G HN 0.346 nan 8.290 nan 0.000 0.545 50 Y N 0.468 120.749 120.300 -0.032 0.000 2.314 50 Y HA 0.170 4.721 4.550 0.002 0.000 0.293 50 Y C 2.710 178.642 175.900 0.052 0.000 1.129 50 Y CA -0.102 58.008 58.100 0.016 0.000 1.201 50 Y CB -0.682 37.776 38.460 -0.003 0.000 0.999 50 Y HN 0.083 nan 8.280 nan 0.000 0.541 51 L N -0.749 120.578 121.223 0.174 0.000 2.046 51 L HA -0.220 4.121 4.340 0.001 0.000 0.208 51 L C 2.229 179.173 176.870 0.124 0.000 1.077 51 L CA 1.296 56.239 54.840 0.173 0.000 0.747 51 L CB -0.552 41.583 42.059 0.127 0.000 0.896 51 L HN 0.179 nan 8.230 nan 0.000 0.432 52 I N -0.646 119.970 120.570 0.076 0.000 2.202 52 I HA -0.323 3.848 4.170 0.001 0.000 0.242 52 I C 2.731 178.893 176.117 0.075 0.000 1.091 52 I CA 1.276 62.608 61.300 0.054 0.000 1.368 52 I CB -0.286 37.725 38.000 0.019 0.000 1.058 52 I HN 0.386 nan 8.210 nan 0.000 0.410 53 Q N 1.387 121.252 119.800 0.108 0.000 2.077 53 Q HA -0.245 4.096 4.340 0.001 0.000 0.206 53 Q C 2.339 178.411 176.000 0.120 0.000 0.989 53 Q CA 2.014 57.893 55.803 0.126 0.000 0.853 53 Q CB -0.112 28.744 28.738 0.196 0.000 0.907 53 Q HN 0.510 nan 8.270 nan 0.000 0.418 54 I N 0.148 120.806 120.570 0.145 0.000 2.226 54 I HA -0.300 3.871 4.170 0.001 0.000 0.245 54 I C 2.416 178.576 176.117 0.071 0.000 1.100 54 I CA 1.127 62.504 61.300 0.128 0.000 1.374 54 I CB -0.151 37.963 38.000 0.189 0.000 1.057 54 I HN 0.370 nan 8.210 nan 0.000 0.413 55 M N -0.288 119.348 119.600 0.060 0.000 2.394 55 M HA -0.115 4.366 4.480 0.001 0.000 0.264 55 M C 0.994 177.310 176.300 0.027 0.000 1.073 55 M CA 1.194 56.510 55.300 0.026 0.000 1.111 55 M CB -0.245 32.369 32.600 0.024 0.000 1.401 55 M HN 0.242 nan 8.290 nan 0.000 0.448 56 N N 1.150 119.874 118.700 0.040 0.000 2.251 56 N HA 0.069 4.810 4.740 0.001 0.000 0.217 56 N C -0.368 175.166 175.510 0.040 0.000 1.124 56 N CA -0.061 53.010 53.050 0.035 0.000 0.843 56 N CB 0.371 38.878 38.487 0.035 0.000 1.024 56 N HN 0.462 nan 8.380 nan 0.000 0.501 57 R N 1.648 122.177 120.500 0.047 0.000 2.442 57 R HA 0.188 4.529 4.340 0.001 0.000 0.291 57 R C -1.483 174.841 176.300 0.040 0.000 1.069 57 R CA -0.819 55.314 56.100 0.054 0.000 1.022 57 R CB 0.206 30.549 30.300 0.070 0.000 0.976 57 R HN -0.093 nan 8.270 nan 0.000 0.443 58 P HA -0.165 nan 4.420 nan 0.000 0.218 58 P C -0.500 176.817 177.300 0.028 0.000 1.148 58 P CA 1.172 64.290 63.100 0.030 0.000 0.822 58 P CB 0.141 31.858 31.700 0.028 0.000 0.784 59 N N 0.427 119.148 118.700 0.035 0.000 2.791 59 N HA 0.210 4.950 4.740 0.001 0.000 0.265 59 N C -2.641 172.885 175.510 0.028 0.000 1.580 59 N CA -1.114 51.953 53.050 0.029 0.000 0.809 59 N CB 1.144 39.651 38.487 0.032 0.000 1.178 59 N HN 0.273 nan 8.380 nan 0.000 0.499 60 P HA 0.139 nan 4.420 nan 0.000 0.271 60 P C 0.190 177.494 177.300 0.006 0.000 1.226 60 P CA -0.035 63.072 63.100 0.011 0.000 0.765 60 P CB 1.401 33.103 31.700 0.004 0.000 0.835 61 Q N 1.268 121.070 119.800 0.003 0.000 2.360 61 Q HA 0.205 4.545 4.340 0.001 0.000 0.202 61 Q C 0.166 176.165 176.000 -0.001 0.000 0.915 61 Q CA 0.132 55.936 55.803 0.001 0.000 0.943 61 Q CB 0.601 29.338 28.738 -0.002 0.000 1.064 61 Q HN 0.295 nan 8.270 nan 0.000 0.511 62 V N 1.031 120.941 119.914 -0.007 0.000 2.817 62 V HA 0.192 4.313 4.120 0.001 0.000 0.303 62 V C -0.955 175.127 176.094 -0.020 0.000 1.151 62 V CA -0.936 61.358 62.300 -0.008 0.000 0.929 62 V CB 2.542 34.352 31.823 -0.021 0.000 1.030 62 V HN -0.015 nan 8.190 nan 0.000 0.427 63 E N 2.630 122.826 120.200 -0.007 0.000 2.259 63 E HA 0.343 4.694 4.350 0.001 0.000 0.281 63 E C 0.226 176.803 176.600 -0.039 0.000 1.037 63 E CA -0.210 56.179 56.400 -0.019 0.000 0.854 63 E CB 1.530 31.229 29.700 -0.002 0.000 1.051 63 E HN 0.538 nan 8.360 nan 0.000 0.409 64 L N 2.723 123.892 121.223 -0.090 0.000 2.537 64 L HA 0.364 4.705 4.340 0.001 0.000 0.224 64 L C 0.773 177.569 176.870 -0.124 0.000 1.065 64 L CA 1.362 56.103 54.840 -0.166 0.000 0.860 64 L CB -0.187 41.671 42.059 -0.335 0.000 1.086 64 L HN 0.742 nan 8.230 nan 0.000 0.482 65 G N 0.158 108.909 108.800 -0.081 0.000 2.782 65 G HA2 -0.191 3.770 3.960 0.001 0.000 0.228 65 G HA3 -0.191 3.770 3.960 0.001 0.000 0.228 65 G C -2.408 172.456 174.900 -0.061 0.000 1.372 65 G CA -0.362 44.709 45.100 -0.050 0.000 0.862 65 G HN 0.251 nan 8.290 nan 0.000 0.547 66 P HA 0.504 nan 4.420 nan 0.000 0.271 66 P C 0.090 177.380 177.300 -0.018 0.000 1.218 66 P CA 0.538 63.627 63.100 -0.018 0.000 0.780 66 P CB 1.298 32.999 31.700 0.002 0.000 0.901 67 V N -1.301 118.617 119.914 0.007 0.000 3.159 67 V HA 0.843 4.964 4.120 0.001 0.000 0.308 67 V C -1.070 175.091 176.094 0.111 0.000 1.190 67 V CA -0.939 61.399 62.300 0.062 0.000 1.037 67 V CB 2.192 34.047 31.823 0.053 0.000 1.060 67 V HN 0.739 nan 8.190 nan 0.000 0.437 68 D N -0.699 119.789 120.400 0.146 0.000 2.768 68 D HA 0.342 4.983 4.640 0.001 0.000 0.327 68 D C 0.595 176.978 176.300 0.138 0.000 1.302 68 D CA 0.303 54.376 54.000 0.121 0.000 0.897 68 D CB 0.908 41.755 40.800 0.078 0.000 1.420 68 D HN 0.833 nan 8.370 nan 0.000 0.494 69 T N -2.800 111.816 114.554 0.104 0.000 3.160 69 T HA 0.035 4.386 4.350 0.001 0.000 0.257 69 T C 1.235 176.005 174.700 0.117 0.000 1.147 69 T CA 0.876 63.045 62.100 0.115 0.000 1.064 69 T CB -0.744 68.181 68.868 0.095 0.000 0.949 69 T HN 0.455 nan 8.240 nan 0.000 0.526 70 S N 0.184 115.948 115.700 0.106 0.000 2.593 70 S HA 0.168 4.638 4.470 0.001 0.000 0.217 70 S C 1.082 175.752 174.600 0.117 0.000 0.966 70 S CA -0.337 57.923 58.200 0.100 0.000 0.914 70 S CB -1.308 61.940 63.200 0.080 0.000 0.776 70 S HN 0.832 nan 8.310 nan 0.000 0.523 71 C N 0.471 119.854 119.300 0.139 0.000 2.423 71 C HA 0.939 5.400 4.460 0.001 0.000 0.378 71 C C 0.663 175.749 174.990 0.160 0.000 1.244 71 C CA -0.911 58.200 59.018 0.156 0.000 1.978 71 C CB 0.413 28.269 27.740 0.193 0.000 2.252 71 C HN 0.459 nan 8.230 nan 0.000 0.526 72 A N 1.851 124.773 122.820 0.170 0.000 2.544 72 A HA 0.548 4.869 4.320 0.001 0.000 0.301 72 A C -0.245 177.418 177.584 0.133 0.000 1.368 72 A CA -0.059 52.098 52.037 0.200 0.000 1.045 72 A CB -1.120 18.016 19.000 0.226 0.000 1.129 72 A HN 1.410 nan 8.150 nan 0.000 0.540 73 L N 1.587 122.821 121.223 0.020 0.000 2.327 73 L HA 0.992 5.333 4.340 0.001 0.000 0.258 73 L C -0.564 176.118 176.870 -0.313 0.000 1.024 73 L CA -0.957 53.760 54.840 -0.205 0.000 0.825 73 L CB 1.547 43.438 42.059 -0.280 0.000 1.386 73 L HN 0.634 nan 8.230 nan 0.000 0.417 74 I N -0.826 119.500 120.570 -0.407 0.000 3.006 74 I HA 0.761 4.931 4.170 0.001 0.000 0.306 74 I C -1.883 174.089 176.117 -0.242 0.000 1.250 74 I CA -1.068 59.984 61.300 -0.413 0.000 0.996 74 I CB 2.376 39.943 38.000 -0.721 0.000 1.261 74 I HN 0.713 nan 8.210 nan 0.000 0.442 75 L N 3.698 124.837 121.223 -0.140 0.000 2.362 75 L HA 0.732 5.073 4.340 0.001 0.000 0.275 75 L C -1.155 175.644 176.870 -0.120 0.000 0.998 75 L CA 0.103 54.864 54.840 -0.130 0.000 0.820 75 L CB 1.597 43.562 42.059 -0.156 0.000 1.270 75 L HN 0.877 nan 8.230 nan 0.000 0.415 76 C N 2.419 121.694 119.300 -0.041 0.000 2.456 76 C HA 0.480 4.941 4.460 0.001 0.000 0.325 76 C C -0.490 174.604 174.990 0.173 0.000 1.217 76 C CA -0.877 58.154 59.018 0.020 0.000 1.687 76 C CB 1.514 29.245 27.740 -0.015 0.000 2.270 76 C HN 0.715 nan 8.230 nan 0.000 0.499 77 D N 1.853 122.367 120.400 0.190 0.000 2.380 77 D HA 0.229 4.869 4.640 0.001 0.000 0.230 77 D C 0.832 177.165 176.300 0.054 0.000 1.154 77 D CA -0.032 54.102 54.000 0.224 0.000 0.859 77 D CB 0.764 41.709 40.800 0.241 0.000 1.045 77 D HN 0.504 nan 8.370 nan 0.000 0.495 78 L N 2.905 124.113 121.223 -0.026 0.000 2.275 78 L HA -0.087 4.253 4.340 0.001 0.000 0.215 78 L C 1.580 178.421 176.870 -0.047 0.000 1.119 78 L CA 0.823 55.638 54.840 -0.043 0.000 0.790 78 L CB -0.024 41.997 42.059 -0.063 0.000 0.919 78 L HN 0.086 nan 8.230 nan 0.000 0.443 79 K N -0.014 120.344 120.400 -0.071 0.000 2.446 79 K HA 0.192 4.513 4.320 0.001 0.000 0.203 79 K C -0.206 176.387 176.600 -0.012 0.000 1.027 79 K CA 0.173 56.431 56.287 -0.049 0.000 1.166 79 K CB 0.207 32.660 32.500 -0.077 0.000 0.869 79 K HN 0.250 nan 8.250 nan 0.000 0.504 80 Q N 0.128 119.932 119.800 0.008 0.000 2.387 80 Q HA 0.243 4.584 4.340 0.001 0.000 0.273 80 Q C -0.856 175.157 176.000 0.020 0.000 1.089 80 Q CA -1.086 54.732 55.803 0.025 0.000 0.824 80 Q CB 2.137 30.907 28.738 0.053 0.000 1.367 80 Q HN -0.052 nan 8.270 nan 0.000 0.443 81 K N 1.595 122.007 120.400 0.020 0.000 2.466 81 K HA -0.156 4.164 4.320 0.001 0.000 0.278 81 K C -0.431 176.181 176.600 0.019 0.000 1.048 81 K CA 0.723 57.020 56.287 0.017 0.000 1.088 81 K CB 0.067 32.577 32.500 0.017 0.000 0.884 81 K HN 0.609 nan 8.250 nan 0.000 0.478 82 D N 2.971 123.380 120.400 0.014 0.000 2.800 82 D HA -0.199 4.442 4.640 0.001 0.000 0.232 82 D C -0.735 175.576 176.300 0.017 0.000 1.137 82 D CA 1.641 55.650 54.000 0.015 0.000 0.718 82 D CB -1.598 39.214 40.800 0.021 0.000 1.084 82 D HN 0.905 nan 8.370 nan 0.000 0.432 83 T N -0.749 113.813 114.554 0.014 0.000 3.151 83 T HA -0.196 4.155 4.350 0.001 0.000 0.438 83 T C -2.264 172.449 174.700 0.022 0.000 0.772 83 T CA 0.487 62.596 62.100 0.015 0.000 2.200 83 T CB -0.220 68.647 68.868 -0.001 0.000 1.653 83 T HN 0.386 nan 8.240 nan 0.000 0.581 84 P HA 0.334 nan 4.420 nan 0.000 0.275 84 P C 0.445 177.759 177.300 0.024 0.000 1.228 84 P CA -0.608 62.515 63.100 0.038 0.000 0.786 84 P CB 0.650 32.377 31.700 0.046 0.000 0.927 85 I N 2.676 123.250 120.570 0.007 0.000 2.517 85 I HA -0.045 4.126 4.170 0.001 0.000 0.285 85 I C 1.714 177.797 176.117 -0.057 0.000 1.106 85 I CA 0.050 61.321 61.300 -0.048 0.000 1.402 85 I CB 0.763 38.729 38.000 -0.056 0.000 1.399 85 I HN 0.214 nan 8.210 nan 0.000 0.535 86 V N 4.168 124.010 119.914 -0.120 0.000 3.643 86 V HA 0.252 4.373 4.120 0.001 0.000 0.280 86 V C -0.180 175.750 176.094 -0.273 0.000 1.351 86 V CA -0.047 62.140 62.300 -0.187 0.000 1.073 86 V CB -0.564 31.102 31.823 -0.262 0.000 0.863 86 V HN 0.702 nan 8.190 nan 0.000 0.436 87 Y N 0.156 120.236 120.300 -0.367 0.000 2.480 87 Y HA 0.756 5.307 4.550 0.002 0.000 0.329 87 Y C -1.004 174.751 175.900 -0.241 0.000 1.127 87 Y CA -0.407 57.511 58.100 -0.302 0.000 1.037 87 Y CB 1.479 39.706 38.460 -0.387 0.000 1.320 87 Y HN 0.211 nan 8.280 nan 0.000 0.446 88 A N 3.947 126.080 122.820 -1.145 0.000 2.381 88 A HA 0.651 4.972 4.320 0.001 0.000 0.299 88 A C -0.707 176.309 177.584 -0.948 0.000 1.049 88 A CA -0.239 51.273 52.037 -0.875 0.000 0.715 88 A CB 0.923 19.722 19.000 -0.336 0.000 1.222 88 A HN 1.127 nan 8.150 nan 0.000 0.428 89 S N 1.421 116.770 115.700 -0.586 0.000 2.608 89 S HA 0.213 4.684 4.470 0.001 0.000 0.261 89 S C 0.648 175.245 174.600 -0.005 0.000 1.314 89 S CA 0.243 58.334 58.200 -0.182 0.000 0.992 89 S CB 0.564 63.805 63.200 0.068 0.000 0.935 89 S HN 0.696 nan 8.310 nan 0.000 0.564 90 E N 0.745 120.976 120.200 0.052 0.000 2.153 90 E HA -0.115 4.236 4.350 0.001 0.000 0.194 90 E C 2.266 178.949 176.600 0.138 0.000 0.988 90 E CA 1.081 57.528 56.400 0.078 0.000 0.811 90 E CB -0.424 29.309 29.700 0.055 0.000 0.746 90 E HN 0.796 nan 8.360 nan 0.000 0.466 91 A N 0.892 123.806 122.820 0.158 0.000 1.930 91 A HA -0.175 4.146 4.320 0.001 0.000 0.217 91 A C 1.916 179.617 177.584 0.194 0.000 1.175 91 A CA 0.898 53.052 52.037 0.195 0.000 0.627 91 A CB -0.594 18.506 19.000 0.167 0.000 0.815 91 A HN 0.335 nan 8.150 nan 0.000 0.443 92 F N 0.713 120.685 119.950 0.037 0.000 2.113 92 F HA -0.098 4.429 4.527 0.001 0.000 0.297 92 F C 1.849 177.689 175.800 0.066 0.000 1.103 92 F CA 1.629 59.643 58.000 0.024 0.000 1.248 92 F CB -0.263 38.722 39.000 -0.024 0.000 0.999 92 F HN 0.125 nan 8.300 nan 0.000 0.475 93 L N -0.916 120.395 121.223 0.147 0.000 2.191 93 L HA -0.249 4.092 4.340 0.001 0.000 0.212 93 L C 2.376 179.296 176.870 0.083 0.000 1.103 93 L CA 1.634 56.524 54.840 0.083 0.000 0.769 93 L CB -0.987 41.154 42.059 0.137 0.000 0.908 93 L HN 0.347 nan 8.230 nan 0.000 0.438 94 Y N 0.260 120.529 120.300 -0.053 0.000 2.206 94 Y HA -0.256 4.294 4.550 0.001 0.000 0.292 94 Y C 2.777 178.605 175.900 -0.120 0.000 1.123 94 Y CA 1.202 59.263 58.100 -0.065 0.000 1.142 94 Y CB 0.147 38.584 38.460 -0.038 0.000 1.006 94 Y HN 0.063 nan 8.280 nan 0.000 0.518 95 M N 0.236 119.697 119.600 -0.232 0.000 2.175 95 M HA -0.159 4.322 4.480 0.001 0.000 0.264 95 M C 1.721 177.773 176.300 -0.414 0.000 1.063 95 M CA 2.326 57.367 55.300 -0.432 0.000 1.119 95 M CB -0.184 32.206 32.600 -0.349 0.000 1.377 95 M HN 0.367 nan 8.290 nan 0.000 0.415 96 T N -3.862 110.503 114.554 -0.315 0.000 3.060 96 T HA 0.355 4.706 4.350 0.001 0.000 0.249 96 T C 1.449 176.156 174.700 0.012 0.000 1.079 96 T CA 0.583 62.606 62.100 -0.128 0.000 1.013 96 T CB 0.129 68.890 68.868 -0.178 0.000 0.975 96 T HN 0.656 nan 8.240 nan 0.000 0.518 97 G N 0.528 109.292 108.800 -0.060 0.000 2.212 97 G HA2 -0.278 3.683 3.960 0.001 0.000 0.266 97 G HA3 -0.278 3.683 3.960 0.001 0.000 0.266 97 G C -0.072 174.745 174.900 -0.137 0.000 0.978 97 G CA 0.383 45.425 45.100 -0.096 0.000 0.632 97 G HN 0.638 nan 8.290 nan 0.000 0.537 98 Y N 1.593 121.889 120.300 -0.006 0.000 2.354 98 Y HA 0.565 5.116 4.550 0.001 0.000 0.322 98 Y C 1.215 177.126 175.900 0.020 0.000 1.253 98 Y CA -0.032 58.078 58.100 0.017 0.000 1.272 98 Y CB 1.352 39.845 38.460 0.054 0.000 1.255 98 Y HN 0.362 nan 8.280 nan 0.000 0.500 99 S N -0.124 115.687 115.700 0.185 0.000 2.745 99 S HA 0.253 4.724 4.470 0.001 0.000 0.292 99 S C 0.707 175.375 174.600 0.114 0.000 1.133 99 S CA -0.833 57.434 58.200 0.112 0.000 0.998 99 S CB 1.017 64.255 63.200 0.064 0.000 1.087 99 S HN 0.717 nan 8.310 nan 0.000 0.551 100 N N 0.607 119.353 118.700 0.075 0.000 2.223 100 N HA -0.077 4.664 4.740 0.001 0.000 0.185 100 N C 1.806 177.341 175.510 0.041 0.000 1.016 100 N CA 1.382 54.465 53.050 0.055 0.000 0.863 100 N CB -0.742 37.765 38.487 0.033 0.000 0.983 100 N HN 0.789 nan 8.380 nan 0.000 0.429 101 A N 0.952 123.794 122.820 0.037 0.000 1.968 101 A HA -0.071 4.250 4.320 0.001 0.000 0.217 101 A C 1.864 179.452 177.584 0.006 0.000 1.169 101 A CA 1.028 53.078 52.037 0.021 0.000 0.638 101 A CB -0.213 18.799 19.000 0.020 0.000 0.812 101 A HN 0.326 nan 8.150 nan 0.000 0.446 102 E N -0.446 119.767 120.200 0.021 0.000 2.435 102 E HA -0.004 4.347 4.350 0.001 0.000 0.195 102 E C 1.637 178.136 176.600 -0.168 0.000 1.029 102 E CA 0.946 57.331 56.400 -0.024 0.000 0.865 102 E CB 0.150 29.924 29.700 0.123 0.000 0.833 102 E HN 0.646 nan 8.360 nan 0.000 0.510 103 V N -2.255 117.624 119.914 -0.059 0.000 3.219 103 V HA 0.141 4.261 4.120 0.001 0.000 0.240 103 V C 0.598 176.702 176.094 0.016 0.000 1.222 103 V CA -0.328 61.954 62.300 -0.030 0.000 1.181 103 V CB -0.048 31.922 31.823 0.246 0.000 0.941 103 V HN -0.047 nan 8.190 nan 0.000 0.471 104 L N 3.045 124.273 121.223 0.009 0.000 2.540 104 L HA 0.574 4.915 4.340 0.001 0.000 0.276 104 L C 1.563 178.437 176.870 0.006 0.000 1.212 104 L CA 2.050 56.892 54.840 0.004 0.000 0.893 104 L CB -0.074 41.989 42.059 0.007 0.000 1.138 104 L HN 0.697 nan 8.230 nan 0.000 0.491 105 G N 2.508 111.319 108.800 0.018 0.000 2.179 105 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 105 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 105 G C 0.528 175.445 174.900 0.028 0.000 0.977 105 G CA 0.146 45.261 45.100 0.026 0.000 0.641 105 G HN 0.547 nan 8.290 nan 0.000 0.533 106 R N -0.037 120.486 120.500 0.039 0.000 2.732 106 R HA 0.476 4.817 4.340 0.001 0.000 0.278 106 R C -0.087 176.296 176.300 0.138 0.000 0.976 106 R CA -0.915 55.229 56.100 0.072 0.000 0.963 106 R CB 0.849 31.160 30.300 0.018 0.000 1.150 106 R HN 0.163 nan 8.270 nan 0.000 0.478 107 N N 0.745 119.531 118.700 0.144 0.000 2.530 107 N HA -0.039 4.701 4.740 0.001 0.000 0.273 107 N C 0.545 176.153 175.510 0.163 0.000 1.173 107 N CA -0.002 53.115 53.050 0.111 0.000 0.967 107 N CB 1.327 39.857 38.487 0.072 0.000 1.109 107 N HN 0.590 nan 8.380 nan 0.000 0.453 108 C N 3.968 123.280 119.300 0.020 0.000 2.485 108 C HA 0.015 4.475 4.460 0.001 0.000 0.283 108 C C 2.327 177.116 174.990 -0.335 0.000 1.478 108 C CA 0.102 59.015 59.018 -0.175 0.000 1.741 108 C CB -1.564 26.085 27.740 -0.152 0.000 1.675 108 C HN 0.800 nan 8.230 nan 0.000 0.573 109 R N 0.419 120.843 120.500 -0.127 0.000 2.316 109 R HA -0.073 4.268 4.340 0.001 0.000 0.202 109 R C 1.687 177.941 176.300 -0.076 0.000 1.029 109 R CA 1.472 57.512 56.100 -0.100 0.000 1.018 109 R CB -0.961 29.331 30.300 -0.014 0.000 0.888 109 R HN 0.611 nan 8.270 nan 0.000 0.471 110 F N 0.014 119.966 119.950 0.004 0.000 2.451 110 F HA 0.120 4.648 4.527 0.001 0.000 0.299 110 F C 1.314 177.138 175.800 0.039 0.000 1.101 110 F CA 0.344 58.345 58.000 0.001 0.000 1.436 110 F CB -0.349 38.612 39.000 -0.065 0.000 1.074 110 F HN -0.090 nan 8.300 nan 0.000 0.553 111 L N 0.187 121.102 121.223 -0.513 0.000 2.465 111 L HA -0.047 4.294 4.340 0.001 0.000 0.224 111 L C 2.047 178.949 176.870 0.054 0.000 1.145 111 L CA 0.689 55.413 54.840 -0.193 0.000 0.834 111 L CB -0.786 41.066 42.059 -0.345 0.000 0.944 111 L HN 0.230 nan 8.230 nan 0.000 0.451 112 Q N -0.906 118.925 119.800 0.051 0.000 2.515 112 Q HA 0.016 4.357 4.340 0.001 0.000 0.212 112 Q C 0.446 176.690 176.000 0.407 0.000 0.970 112 Q CA 0.148 56.045 55.803 0.156 0.000 0.941 112 Q CB 0.307 29.088 28.738 0.072 0.000 0.998 112 Q HN 0.216 nan 8.270 nan 0.000 0.518 113 S N -0.268 115.680 115.700 0.412 0.000 2.547 113 S HA 0.305 4.776 4.470 0.001 0.000 0.281 113 S C -2.301 172.382 174.600 0.140 0.000 1.118 113 S CA -1.801 56.561 58.200 0.270 0.000 0.947 113 S CB 1.302 64.603 63.200 0.169 0.000 1.053 113 S HN -0.106 nan 8.310 nan 0.000 0.482 114 P HA -0.008 nan 4.420 nan 0.000 0.236 114 P C 0.011 177.296 177.300 -0.025 0.000 1.172 114 P CA 0.931 63.840 63.100 -0.319 0.000 0.759 114 P CB -0.175 31.076 31.700 -0.749 0.000 0.843 115 D N -3.033 117.395 120.400 0.047 0.000 2.469 115 D HA 0.183 4.824 4.640 0.001 0.000 0.213 115 D C 1.387 177.789 176.300 0.170 0.000 1.135 115 D CA 0.213 54.265 54.000 0.087 0.000 0.834 115 D CB -0.718 40.110 40.800 0.047 0.000 1.009 115 D HN 0.109 nan 8.370 nan 0.000 0.507 116 G N 0.648 109.600 108.800 0.253 0.000 2.155 116 G HA2 -0.257 3.704 3.960 0.001 0.000 0.257 116 G HA3 -0.257 3.704 3.960 0.001 0.000 0.257 116 G C -0.036 174.991 174.900 0.212 0.000 0.983 116 G CA 0.519 45.811 45.100 0.321 0.000 0.676 116 G HN 0.264 nan 8.290 nan 0.000 0.528 117 M N 0.544 120.236 119.600 0.153 0.000 2.066 117 M HA 0.622 5.103 4.480 0.001 0.000 0.340 117 M C -0.445 175.915 176.300 0.099 0.000 1.053 117 M CA -0.699 54.664 55.300 0.105 0.000 0.983 117 M CB 1.369 34.010 32.600 0.068 0.000 1.520 117 M HN 0.012 nan 8.290 nan 0.000 0.428 118 V N 4.473 124.447 119.914 0.100 0.000 2.559 118 V HA 0.320 4.441 4.120 0.001 0.000 0.289 118 V C -0.256 175.873 176.094 0.058 0.000 1.036 118 V CA -1.060 61.285 62.300 0.075 0.000 0.887 118 V CB 2.098 33.974 31.823 0.088 0.000 1.022 118 V HN 0.633 nan 8.190 nan 0.000 0.442 119 K N 4.558 124.979 120.400 0.036 0.000 2.249 119 K HA 0.468 4.789 4.320 0.001 0.000 0.280 119 K C -2.558 174.054 176.600 0.020 0.000 1.033 119 K CA -2.205 54.098 56.287 0.027 0.000 0.946 119 K CB 1.222 33.733 32.500 0.017 0.000 1.005 119 K HN 0.295 nan 8.250 nan 0.000 0.469 120 P HA -0.069 nan 4.420 nan 0.000 0.266 120 P C 0.008 177.312 177.300 0.006 0.000 1.193 120 P CA 0.389 63.497 63.100 0.014 0.000 0.770 120 P CB 0.425 32.133 31.700 0.014 0.000 0.836 121 K N -1.710 118.692 120.400 0.003 0.000 3.606 121 K HA -0.166 4.155 4.320 0.001 0.000 0.289 121 K C 0.443 177.041 176.600 -0.004 0.000 1.221 121 K CA 1.432 57.718 56.287 -0.002 0.000 1.028 121 K CB -2.751 29.748 32.500 -0.001 0.000 1.299 121 K HN 0.741 nan 8.250 nan 0.000 0.454 122 S N 0.998 116.695 115.700 -0.004 0.000 2.573 122 S HA 0.236 4.706 4.470 0.001 0.000 0.277 122 S C 0.291 174.881 174.600 -0.016 0.000 1.346 122 S CA -0.033 58.161 58.200 -0.010 0.000 1.034 122 S CB 1.008 64.204 63.200 -0.008 0.000 0.879 122 S HN 0.164 nan 8.310 nan 0.000 0.528 123 T N 3.737 118.276 114.554 -0.025 0.000 2.782 123 T HA 0.309 4.660 4.350 0.001 0.000 0.298 123 T C 0.216 174.887 174.700 -0.050 0.000 0.944 123 T CA -0.446 61.636 62.100 -0.031 0.000 1.001 123 T CB -0.110 68.738 68.868 -0.033 0.000 0.932 123 T HN 0.516 nan 8.240 nan 0.000 0.524 124 R N 2.875 123.350 120.500 -0.041 0.000 2.698 124 R HA 0.062 4.403 4.340 0.001 0.000 0.266 124 R C 1.770 177.998 176.300 -0.120 0.000 1.026 124 R CA 0.035 56.100 56.100 -0.059 0.000 1.102 124 R CB 0.392 30.687 30.300 -0.008 0.000 0.978 124 R HN 0.539 nan 8.270 nan 0.000 0.436 125 K N 1.822 122.061 120.400 -0.269 0.000 2.358 125 K HA 0.027 4.348 4.320 0.001 0.000 0.197 125 K C -0.173 176.133 176.600 -0.490 0.000 1.025 125 K CA 0.779 56.804 56.287 -0.435 0.000 1.104 125 K CB 0.685 32.800 32.500 -0.642 0.000 0.855 125 K HN 0.532 nan 8.250 nan 0.000 0.531 126 Y N 0.372 120.721 120.300 0.080 0.000 2.728 126 Y HA 0.290 4.841 4.550 0.001 0.000 0.256 126 Y C -0.058 175.904 175.900 0.103 0.000 1.112 126 Y CA -0.998 57.182 58.100 0.134 0.000 1.240 126 Y CB 1.176 39.805 38.460 0.281 0.000 1.337 126 Y HN -0.245 nan 8.280 nan 0.000 0.559 127 V N 0.562 120.566 119.914 0.150 0.000 2.638 127 V HA 0.180 4.301 4.120 0.001 0.000 0.306 127 V C -0.285 175.829 176.094 0.033 0.000 1.052 127 V CA -1.509 60.837 62.300 0.076 0.000 0.885 127 V CB 2.213 34.069 31.823 0.055 0.000 0.999 127 V HN 0.052 nan 8.190 nan 0.000 0.424 128 D N 2.690 123.101 120.400 0.019 0.000 2.570 128 D HA -0.036 4.605 4.640 0.001 0.000 0.243 128 D C 1.241 177.542 176.300 0.002 0.000 1.171 128 D CA 0.580 54.586 54.000 0.009 0.000 0.879 128 D CB 1.229 42.031 40.800 0.003 0.000 1.143 128 D HN 0.584 nan 8.370 nan 0.000 0.511 129 S N 3.551 119.251 115.700 -0.000 0.000 2.383 129 S HA -0.221 4.250 4.470 0.001 0.000 0.229 129 S C 1.645 176.241 174.600 -0.005 0.000 1.030 129 S CA 1.175 59.372 58.200 -0.005 0.000 1.002 129 S CB -0.125 63.071 63.200 -0.007 0.000 0.829 129 S HN 0.655 nan 8.310 nan 0.000 0.467 130 N N 1.040 119.738 118.700 -0.004 0.000 2.142 130 N HA -0.098 4.643 4.740 0.001 0.000 0.186 130 N C 1.613 177.120 175.510 -0.006 0.000 1.023 130 N CA 1.984 55.032 53.050 -0.004 0.000 0.852 130 N CB -0.507 37.979 38.487 -0.002 0.000 0.998 130 N HN 0.231 nan 8.380 nan 0.000 0.424 131 T N 0.895 115.446 114.554 -0.005 0.000 2.652 131 T HA -0.093 4.258 4.350 0.001 0.000 0.267 131 T C 1.851 176.543 174.700 -0.014 0.000 1.039 131 T CA 1.586 63.681 62.100 -0.008 0.000 1.153 131 T CB -0.408 68.454 68.868 -0.010 0.000 0.863 131 T HN 0.258 nan 8.240 nan 0.000 0.428 132 I N 1.541 122.102 120.570 -0.015 0.000 2.423 132 I HA -0.201 3.970 4.170 0.001 0.000 0.254 132 I C 2.451 178.558 176.117 -0.016 0.000 1.151 132 I CA 1.149 62.438 61.300 -0.017 0.000 1.421 132 I CB -0.473 37.519 38.000 -0.014 0.000 1.079 132 I HN 0.234 nan 8.210 nan 0.000 0.431 133 N N 0.412 119.104 118.700 -0.013 0.000 2.250 133 N HA -0.113 4.627 4.740 0.001 0.000 0.181 133 N C 1.712 177.213 175.510 -0.015 0.000 1.017 133 N CA 1.451 54.493 53.050 -0.013 0.000 0.866 133 N CB 0.004 38.485 38.487 -0.010 0.000 0.985 133 N HN 0.130 nan 8.380 nan 0.000 0.429 134 T N 0.776 115.322 114.554 -0.014 0.000 2.652 134 T HA -0.155 4.196 4.350 0.001 0.000 0.267 134 T C 1.915 176.603 174.700 -0.021 0.000 1.039 134 T CA 1.580 63.671 62.100 -0.015 0.000 1.153 134 T CB -0.259 68.602 68.868 -0.011 0.000 0.863 134 T HN 0.244 nan 8.240 nan 0.000 0.428 135 M N 0.586 120.171 119.600 -0.024 0.000 2.073 135 M HA -0.166 4.315 4.480 0.001 0.000 0.258 135 M C 2.549 178.829 176.300 -0.033 0.000 1.070 135 M CA 1.803 57.084 55.300 -0.032 0.000 1.103 135 M CB -0.497 32.082 32.600 -0.036 0.000 1.321 135 M HN 0.147 nan 8.290 nan 0.000 0.405 136 R N 1.016 121.500 120.500 -0.027 0.000 2.094 136 R HA -0.199 4.142 4.340 0.001 0.000 0.239 136 R C 2.001 178.285 176.300 -0.026 0.000 1.137 136 R CA 2.005 58.090 56.100 -0.025 0.000 0.943 136 R CB -0.139 30.149 30.300 -0.019 0.000 0.850 136 R HN 0.324 nan 8.270 nan 0.000 0.433 137 K N -0.229 120.156 120.400 -0.024 0.000 2.057 137 K HA -0.040 4.281 4.320 0.001 0.000 0.206 137 K C 2.201 178.782 176.600 -0.032 0.000 1.050 137 K CA 1.128 57.401 56.287 -0.024 0.000 0.935 137 K CB -0.147 32.342 32.500 -0.019 0.000 0.715 137 K HN 0.283 nan 8.250 nan 0.000 0.439 138 A N 1.812 124.611 122.820 -0.036 0.000 1.883 138 A HA -0.191 4.130 4.320 0.001 0.000 0.217 138 A C 2.139 179.685 177.584 -0.065 0.000 1.186 138 A CA 1.498 53.506 52.037 -0.048 0.000 0.624 138 A CB -0.712 18.260 19.000 -0.046 0.000 0.822 138 A HN 0.189 nan 8.150 nan 0.000 0.444 139 I N -0.282 120.252 120.570 -0.060 0.000 2.226 139 I HA -0.224 3.946 4.170 0.001 0.000 0.245 139 I C 1.757 177.835 176.117 -0.065 0.000 1.100 139 I CA 1.489 62.747 61.300 -0.069 0.000 1.374 139 I CB -0.573 37.394 38.000 -0.054 0.000 1.057 139 I HN 0.230 nan 8.210 nan 0.000 0.413 140 D N 0.957 121.329 120.400 -0.046 0.000 2.178 140 D HA -0.129 4.512 4.640 0.001 0.000 0.201 140 D C 2.094 178.370 176.300 -0.040 0.000 0.980 140 D CA 1.152 55.131 54.000 -0.036 0.000 0.842 140 D CB -0.161 40.624 40.800 -0.025 0.000 0.948 140 D HN 0.305 nan 8.370 nan 0.000 0.472 141 R N 0.209 120.681 120.500 -0.048 0.000 2.317 141 R HA 0.125 4.465 4.340 0.001 0.000 0.208 141 R C -0.032 176.218 176.300 -0.085 0.000 0.914 141 R CA -0.110 55.962 56.100 -0.046 0.000 1.060 141 R CB 0.063 30.341 30.300 -0.036 0.000 1.015 141 R HN -0.023 nan 8.270 nan 0.000 0.498 142 N N 0.318 118.936 118.700 -0.137 0.000 2.740 142 N HA -0.171 4.569 4.740 0.001 0.000 0.248 142 N C -1.123 174.218 175.510 -0.283 0.000 1.062 142 N CA 1.189 54.066 53.050 -0.288 0.000 0.704 142 N CB -0.964 37.279 38.487 -0.407 0.000 0.968 142 N HN 0.360 nan 8.380 nan 0.000 0.547 143 A N 0.177 122.899 122.820 -0.165 0.000 2.318 143 A HA 0.495 4.815 4.320 0.001 0.000 0.324 143 A C 0.450 177.973 177.584 -0.101 0.000 1.170 143 A CA -0.636 51.332 52.037 -0.115 0.000 0.810 143 A CB 1.091 20.052 19.000 -0.066 0.000 1.198 143 A HN 0.237 nan 8.150 nan 0.000 0.484 144 E N 0.172 120.323 120.200 -0.082 0.000 2.436 144 E HA 0.308 4.658 4.350 0.001 0.000 0.262 144 E C -0.542 176.031 176.600 -0.044 0.000 1.063 144 E CA 0.235 56.602 56.400 -0.056 0.000 0.944 144 E CB 1.044 30.724 29.700 -0.035 0.000 0.950 144 E HN 0.467 nan 8.360 nan 0.000 0.444 145 V N 1.372 121.262 119.914 -0.041 0.000 3.147 145 V HA 0.281 4.402 4.120 0.001 0.000 0.299 145 V C -1.878 174.186 176.094 -0.050 0.000 1.302 145 V CA -0.502 61.776 62.300 -0.037 0.000 1.015 145 V CB 2.268 34.069 31.823 -0.037 0.000 1.086 145 V HN 0.776 nan 8.190 nan 0.000 0.437 146 Q N 3.281 123.056 119.800 -0.041 0.000 2.271 146 Q HA 0.773 5.113 4.340 0.001 0.000 0.268 146 Q C -1.738 174.262 176.000 -0.001 0.000 1.021 146 Q CA -0.420 55.336 55.803 -0.079 0.000 0.802 146 Q CB 2.245 30.944 28.738 -0.065 0.000 1.282 146 Q HN 1.323 nan 8.270 nan 0.000 0.431 147 V N -0.193 119.713 119.914 -0.013 0.000 3.202 147 V HA 0.667 4.787 4.120 0.001 0.000 0.306 147 V C -1.431 174.746 176.094 0.138 0.000 1.283 147 V CA -0.905 61.437 62.300 0.070 0.000 1.065 147 V CB 2.394 34.229 31.823 0.019 0.000 1.079 147 V HN 0.824 nan 8.190 nan 0.000 0.448 148 E N 0.584 120.860 120.200 0.127 0.000 2.145 148 E HA 0.635 4.985 4.350 0.001 0.000 0.262 148 E C -1.397 175.214 176.600 0.018 0.000 0.883 148 E CA -0.441 56.031 56.400 0.119 0.000 0.748 148 E CB 2.281 32.042 29.700 0.103 0.000 1.140 148 E HN 0.704 nan 8.360 nan 0.000 0.417 149 V N 3.549 123.444 119.914 -0.031 0.000 2.769 149 V HA 0.382 4.503 4.120 0.001 0.000 0.312 149 V C -0.563 175.405 176.094 -0.210 0.000 1.061 149 V CA -0.694 61.548 62.300 -0.096 0.000 0.931 149 V CB 2.049 33.815 31.823 -0.094 0.000 1.010 149 V HN 0.388 nan 8.190 nan 0.000 0.433 150 V N 6.994 126.767 119.914 -0.234 0.000 2.488 150 V HA 0.395 4.516 4.120 0.001 0.000 0.277 150 V C 0.332 176.065 176.094 -0.601 0.000 1.046 150 V CA 0.099 62.149 62.300 -0.416 0.000 0.986 150 V CB 0.602 32.247 31.823 -0.297 0.000 0.989 150 V HN 1.016 nan 8.190 nan 0.000 0.475 151 N N 2.984 121.074 118.700 -1.016 0.000 2.571 151 N HA 0.698 5.439 4.740 0.001 0.000 0.273 151 N C -1.746 173.032 175.510 -1.220 0.000 1.340 151 N CA -0.675 51.780 53.050 -0.991 0.000 0.789 151 N CB 2.401 40.331 38.487 -0.927 0.000 1.514 151 N HN 0.428 nan 8.380 nan 0.000 0.499 152 F N 0.890 120.787 119.950 -0.088 0.000 2.547 152 F HA 0.428 4.956 4.527 0.002 0.000 0.316 152 F C 0.279 176.287 175.800 0.347 0.000 1.121 152 F CA -0.887 57.197 58.000 0.141 0.000 0.911 152 F CB 1.502 40.558 39.000 0.094 0.000 1.179 152 F HN 0.061 nan 8.300 nan 0.000 0.443 153 K N 1.546 122.257 120.400 0.518 0.000 2.149 153 K HA 0.129 4.450 4.320 0.001 0.000 0.245 153 K C 1.174 177.905 176.600 0.219 0.000 1.024 153 K CA -0.662 55.822 56.287 0.329 0.000 0.899 153 K CB 0.870 33.431 32.500 0.102 0.000 1.038 153 K HN 0.650 nan 8.250 nan 0.000 0.496 154 K N 1.721 122.061 120.400 -0.100 0.000 2.160 154 K HA -0.238 4.083 4.320 0.001 0.000 0.206 154 K C 1.212 177.702 176.600 -0.183 0.000 1.047 154 K CA 2.189 58.160 56.287 -0.528 0.000 0.930 154 K CB -0.170 31.670 32.500 -1.101 0.000 0.720 154 K HN 0.702 nan 8.250 nan 0.000 0.450 155 N N -1.612 117.034 118.700 -0.090 0.000 2.383 155 N HA 0.024 4.765 4.740 0.001 0.000 0.192 155 N C 0.827 176.346 175.510 0.015 0.000 1.141 155 N CA 0.414 53.439 53.050 -0.042 0.000 0.851 155 N CB 0.535 38.999 38.487 -0.039 0.000 0.976 155 N HN 0.278 nan 8.380 nan 0.000 0.465 156 G N 0.675 109.520 108.800 0.075 0.000 2.175 156 G HA2 -0.354 3.607 3.960 0.001 0.000 0.244 156 G HA3 -0.354 3.607 3.960 0.001 0.000 0.244 156 G C -0.176 174.840 174.900 0.193 0.000 0.982 156 G CA 0.104 45.264 45.100 0.099 0.000 0.641 156 G HN 0.609 nan 8.290 nan 0.000 0.527 157 Q N 0.760 120.673 119.800 0.189 0.000 2.289 157 Q HA 0.344 4.685 4.340 0.001 0.000 0.273 157 Q C 0.730 176.933 176.000 0.338 0.000 1.029 157 Q CA -0.382 55.542 55.803 0.202 0.000 0.896 157 Q CB 0.373 29.178 28.738 0.112 0.000 1.182 157 Q HN 0.564 nan 8.270 nan 0.000 0.385 158 R N 4.219 124.894 120.500 0.292 0.000 2.390 158 R HA 0.400 4.741 4.340 0.001 0.000 0.291 158 R C -1.200 175.152 176.300 0.086 0.000 1.070 158 R CA -0.157 55.997 56.100 0.090 0.000 1.014 158 R CB 0.444 30.808 30.300 0.106 0.000 1.007 158 R HN 0.554 nan 8.270 nan 0.000 0.466 159 F N 0.570 120.378 119.950 -0.236 0.000 2.668 159 F HA 0.473 5.000 4.527 0.001 0.000 0.309 159 F C -1.790 173.908 175.800 -0.171 0.000 1.117 159 F CA -1.327 56.581 58.000 -0.153 0.000 0.951 159 F CB 0.969 39.905 39.000 -0.108 0.000 1.323 159 F HN 0.072 nan 8.300 nan 0.000 0.451 160 V N 2.838 122.738 119.914 -0.023 0.000 2.364 160 V HA 0.296 4.417 4.120 0.001 0.000 0.272 160 V C -0.443 175.684 176.094 0.054 0.000 1.036 160 V CA -0.527 61.712 62.300 -0.102 0.000 0.880 160 V CB 0.849 32.660 31.823 -0.020 0.000 0.991 160 V HN 0.741 nan 8.190 nan 0.000 0.460 161 N N 4.252 122.897 118.700 -0.091 0.000 2.426 161 N HA 0.202 4.943 4.740 0.001 0.000 0.257 161 N C -0.836 174.776 175.510 0.170 0.000 1.002 161 N CA -0.469 52.652 53.050 0.119 0.000 0.942 161 N CB 0.952 39.440 38.487 0.001 0.000 1.112 161 N HN 0.647 nan 8.380 nan 0.000 0.499 162 F N 5.782 125.775 119.950 0.071 0.000 2.451 162 F HA 0.288 4.815 4.527 0.001 0.000 0.356 162 F C -0.458 175.385 175.800 0.073 0.000 1.178 162 F CA -1.079 56.950 58.000 0.049 0.000 1.210 162 F CB 0.258 39.287 39.000 0.048 0.000 1.504 162 F HN 0.360 nan 8.300 nan 0.000 0.598 163 L N 5.510 126.641 121.223 -0.154 0.000 2.334 163 L HA 0.565 4.906 4.340 0.001 0.000 0.277 163 L C -0.675 176.010 176.870 -0.308 0.000 1.075 163 L CA 0.301 55.032 54.840 -0.181 0.000 0.804 163 L CB 1.667 43.687 42.059 -0.065 0.000 1.174 163 L HN 0.442 nan 8.230 nan 0.000 0.438 164 T N 5.874 120.313 114.554 -0.191 0.000 2.921 164 T HA 0.602 4.953 4.350 0.001 0.000 0.297 164 T C -0.600 174.131 174.700 0.052 0.000 1.013 164 T CA -0.416 61.606 62.100 -0.129 0.000 0.990 164 T CB 1.282 70.035 68.868 -0.191 0.000 1.023 164 T HN 0.556 nan 8.240 nan 0.000 0.447 165 M N 4.120 123.731 119.600 0.017 0.000 2.326 165 M HA 0.585 5.066 4.480 0.001 0.000 0.306 165 M C -1.251 175.068 176.300 0.032 0.000 1.054 165 M CA -0.909 54.408 55.300 0.029 0.000 0.922 165 M CB 1.999 34.581 32.600 -0.031 0.000 1.632 165 M HN 0.291 nan 8.290 nan 0.000 0.436 166 I N 4.675 125.289 120.570 0.074 0.000 2.466 166 I HA 0.481 4.651 4.170 0.001 0.000 0.289 166 I C -2.300 173.815 176.117 -0.003 0.000 1.026 166 I CA -2.324 59.005 61.300 0.049 0.000 1.078 166 I CB 1.800 39.887 38.000 0.145 0.000 1.249 166 I HN 0.398 nan 8.210 nan 0.000 0.429 167 P HA 0.266 nan 4.420 nan 0.000 0.272 167 P C -0.700 176.626 177.300 0.043 0.000 1.223 167 P CA -0.115 62.879 63.100 -0.177 0.000 0.784 167 P CB 1.719 33.024 31.700 -0.658 0.000 0.923 168 V N 3.318 123.316 119.914 0.142 0.000 2.789 168 V HA 0.392 4.513 4.120 0.001 0.000 0.311 168 V C 0.383 176.594 176.094 0.195 0.000 1.073 168 V CA -0.863 61.523 62.300 0.144 0.000 0.921 168 V CB 2.246 33.985 31.823 -0.141 0.000 1.009 168 V HN 0.469 nan 8.190 nan 0.000 0.426 169 R N 2.120 122.693 120.500 0.121 0.000 2.312 169 R HA 0.499 4.839 4.340 0.001 0.000 0.311 169 R C -0.608 175.756 176.300 0.106 0.000 1.004 169 R CA -0.710 55.405 56.100 0.025 0.000 0.902 169 R CB 1.120 31.359 30.300 -0.102 0.000 1.073 169 R HN 0.901 nan 8.270 nan 0.000 0.457 170 D N 1.143 121.609 120.400 0.110 0.000 2.469 170 D HA -0.017 4.624 4.640 0.001 0.000 0.278 170 D C 0.615 177.012 176.300 0.161 0.000 1.231 170 D CA -0.451 53.693 54.000 0.240 0.000 1.075 170 D CB 0.414 41.348 40.800 0.223 0.000 1.121 170 D HN 0.286 nan 8.370 nan 0.000 0.571 171 E N -1.061 119.234 120.200 0.158 0.000 2.331 171 E HA -0.143 4.208 4.350 0.001 0.000 0.199 171 E C 1.837 178.465 176.600 0.047 0.000 1.008 171 E CA 1.623 58.080 56.400 0.095 0.000 0.843 171 E CB -0.679 29.072 29.700 0.085 0.000 0.761 171 E HN 0.733 nan 8.360 nan 0.000 0.507 172 T N -3.113 111.459 114.554 0.030 0.000 3.113 172 T HA 0.194 4.545 4.350 0.001 0.000 0.256 172 T C 1.517 176.202 174.700 -0.024 0.000 1.131 172 T CA 0.910 63.009 62.100 -0.001 0.000 1.074 172 T CB 0.199 69.059 68.868 -0.013 0.000 0.944 172 T HN 0.232 nan 8.240 nan 0.000 0.516 173 G N 0.566 109.349 108.800 -0.030 0.000 2.176 173 G HA2 -0.203 3.757 3.960 0.001 0.000 0.253 173 G HA3 -0.203 3.757 3.960 0.001 0.000 0.253 173 G C -0.254 174.553 174.900 -0.155 0.000 0.979 173 G CA 0.147 45.203 45.100 -0.074 0.000 0.641 173 G HN 0.660 nan 8.290 nan 0.000 0.530 174 E N -0.638 119.479 120.200 -0.139 0.000 2.227 174 E HA 0.494 4.845 4.350 0.001 0.000 0.268 174 E C -0.639 175.865 176.600 -0.161 0.000 0.907 174 E CA -1.203 55.083 56.400 -0.190 0.000 0.786 174 E CB 1.022 30.663 29.700 -0.098 0.000 1.191 174 E HN 0.159 nan 8.360 nan 0.000 0.411 175 Y N 1.840 122.114 120.300 -0.043 0.000 2.815 175 Y HA -0.058 4.493 4.550 0.001 0.000 0.346 175 Y C 1.389 177.214 175.900 -0.125 0.000 1.267 175 Y CA 0.493 58.553 58.100 -0.065 0.000 1.604 175 Y CB -0.044 38.387 38.460 -0.048 0.000 1.218 175 Y HN 0.472 nan 8.280 nan 0.000 0.527 176 R N 1.680 122.152 120.500 -0.047 0.000 2.342 176 R HA 0.237 4.578 4.340 0.001 0.000 0.204 176 R C -1.109 174.861 176.300 -0.550 0.000 0.882 176 R CA 0.463 56.353 56.100 -0.349 0.000 1.041 176 R CB 0.320 30.301 30.300 -0.532 0.000 1.188 176 R HN 0.547 nan 8.270 nan 0.000 0.598 177 Y N -1.737 118.544 120.300 -0.032 0.000 2.698 177 Y HA 0.650 5.200 4.550 0.001 0.000 0.332 177 Y C -0.529 175.312 175.900 -0.098 0.000 1.119 177 Y CA -1.154 56.898 58.100 -0.080 0.000 1.109 177 Y CB 2.039 40.400 38.460 -0.165 0.000 1.308 177 Y HN -0.155 nan 8.280 nan 0.000 0.499 178 S N 1.226 116.978 115.700 0.088 0.000 2.575 178 S HA 0.587 5.058 4.470 0.001 0.000 0.278 178 S C -1.509 173.060 174.600 -0.052 0.000 1.139 178 S CA -0.652 57.541 58.200 -0.011 0.000 0.954 178 S CB 0.812 63.989 63.200 -0.038 0.000 1.054 178 S HN 0.650 nan 8.310 nan 0.000 0.483 179 M N 4.495 124.051 119.600 -0.075 0.000 2.294 179 M HA 0.678 5.159 4.480 0.001 0.000 0.335 179 M C -0.042 176.110 176.300 -0.247 0.000 1.079 179 M CA -0.313 54.873 55.300 -0.190 0.000 0.982 179 M CB 1.286 33.767 32.600 -0.198 0.000 1.651 179 M HN 0.764 nan 8.290 nan 0.000 0.437 180 G N 3.901 112.483 108.800 -0.364 0.000 2.416 180 G HA2 0.682 4.642 3.960 0.001 0.000 0.329 180 G HA3 0.682 4.642 3.960 0.001 0.000 0.329 180 G C -1.719 172.911 174.900 -0.451 0.000 1.173 180 G CA -0.447 44.490 45.100 -0.272 0.000 0.929 180 G HN 0.656 nan 8.290 nan 0.000 0.475 181 F N 0.730 120.641 119.950 -0.066 0.000 2.403 181 F HA 0.398 4.926 4.527 0.001 0.000 0.355 181 F C 0.179 175.957 175.800 -0.038 0.000 1.119 181 F CA -0.797 57.180 58.000 -0.038 0.000 1.007 181 F CB 2.318 41.285 39.000 -0.055 0.000 1.194 181 F HN 0.191 nan 8.300 nan 0.000 0.443 182 Q N 2.605 122.505 119.800 0.167 0.000 2.271 182 Q HA 0.547 4.888 4.340 0.001 0.000 0.258 182 Q C -0.824 175.293 176.000 0.195 0.000 0.936 182 Q CA -0.383 55.530 55.803 0.183 0.000 0.909 182 Q CB 2.052 30.957 28.738 0.279 0.000 1.253 182 Q HN 0.695 nan 8.270 nan 0.000 0.440 183 C N 2.556 121.982 119.300 0.210 0.000 2.535 183 C HA 0.514 4.975 4.460 0.001 0.000 0.319 183 C C -0.093 175.040 174.990 0.239 0.000 1.171 183 C CA -0.418 58.735 59.018 0.224 0.000 1.394 183 C CB 0.854 28.784 27.740 0.316 0.000 1.990 183 C HN 1.012 nan 8.230 nan 0.000 0.466 184 E N 0.000 120.283 120.200 0.138 0.000 2.725 184 E HA 0.000 4.351 4.350 0.001 0.000 0.291 184 E CA 0.000 56.480 56.400 0.133 0.000 0.976 184 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440