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 3d72_1_A DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSVALIL 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 0.000 175.872 176.300 -0.713 0.000 1.140 36 M CA 0.000 55.076 55.300 -0.373 0.000 0.988 36 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 37 H N 0.431 119.492 119.070 -0.015 0.000 2.825 37 H HA 0.244 4.752 4.556 -0.080 0.000 0.226 37 H C -0.553 174.737 175.328 -0.063 0.000 1.414 37 H CA -0.194 55.843 56.048 -0.019 0.000 1.198 37 H CB 0.584 30.339 29.762 -0.012 0.000 2.013 37 H HN 0.523 nan 8.280 nan 0.000 0.530 38 T N 2.119 116.631 114.554 -0.069 0.000 2.940 38 T HA 0.170 4.470 4.350 -0.083 0.000 0.309 38 T C 1.032 175.490 174.700 -0.404 0.000 1.056 38 T CA 0.117 62.082 62.100 -0.226 0.000 1.137 38 T CB 1.003 69.695 68.868 -0.293 0.000 0.976 38 T HN 0.218 nan 8.240 nan 0.000 0.547 39 L N 2.561 123.557 121.223 -0.378 0.000 2.331 39 L HA 0.548 4.838 4.340 -0.083 0.000 0.275 39 L C -0.871 175.738 176.870 -0.435 0.000 1.022 39 L CA -1.065 53.596 54.840 -0.298 0.000 0.812 39 L CB 1.054 43.068 42.059 -0.074 0.000 1.257 39 L HN 0.652 nan 8.230 nan 0.000 0.435 40 Y N 0.465 120.855 120.300 0.150 0.000 2.393 40 Y HA 0.541 5.036 4.550 -0.091 0.000 0.341 40 Y C 0.462 176.427 175.900 0.107 0.000 0.988 40 Y CA -1.042 57.187 58.100 0.215 0.000 1.078 40 Y CB 1.737 40.318 38.460 0.201 0.000 1.203 40 Y HN 0.593 nan 8.280 nan 0.000 0.453 41 A N 5.658 128.570 122.820 0.154 0.000 2.537 41 A HA 0.199 4.469 4.320 -0.083 0.000 0.260 41 A C -2.255 175.260 177.584 -0.114 0.000 1.082 41 A CA -1.061 50.901 52.037 -0.125 0.000 0.765 41 A CB -0.752 17.915 19.000 -0.556 0.000 1.019 41 A HN 0.451 nan 8.150 nan 0.000 0.507 42 P HA 0.300 nan 4.420 nan 0.000 0.271 42 P C 0.900 178.155 177.300 -0.076 0.000 1.216 42 P CA 1.123 64.207 63.100 -0.026 0.000 0.771 42 P CB 1.155 32.854 31.700 -0.002 0.000 0.864 43 G N 1.420 110.180 108.800 -0.067 0.000 2.254 43 G HA2 0.044 3.953 3.960 -0.083 0.000 0.225 43 G HA3 0.044 3.953 3.960 -0.083 0.000 0.225 43 G C 0.493 175.321 174.900 -0.120 0.000 1.003 43 G CA 0.183 45.235 45.100 -0.081 0.000 0.622 43 G HN 1.073 nan 8.290 nan 0.000 0.507 44 G N -1.314 107.367 108.800 -0.198 0.000 2.660 44 G HA2 0.207 4.117 3.960 -0.083 0.000 0.247 44 G HA3 0.207 4.117 3.960 -0.083 0.000 0.247 44 G C -0.416 174.184 174.900 -0.500 0.000 1.328 44 G CA -0.032 44.925 45.100 -0.239 0.000 0.884 44 G HN 1.328 nan 8.290 nan 0.000 0.531 45 Y N -0.251 119.994 120.300 -0.092 0.000 2.420 45 Y HA 0.529 5.041 4.550 -0.063 0.000 0.334 45 Y C 0.653 176.353 175.900 -0.335 0.000 1.094 45 Y CA -0.334 57.649 58.100 -0.195 0.000 1.126 45 Y CB 1.797 40.118 38.460 -0.231 0.000 1.217 45 Y HN 0.492 nan 8.280 nan 0.000 0.462 46 D N 2.671 122.865 120.400 -0.343 0.000 2.801 46 D HA 0.064 4.654 4.640 -0.083 0.000 0.232 46 D C 1.067 176.904 176.300 -0.771 0.000 1.128 46 D CA 0.344 53.987 54.000 -0.595 0.000 1.003 46 D CB -0.137 40.219 40.800 -0.738 0.000 1.110 46 D HN 0.406 nan 8.370 nan 0.000 0.477 47 I N 0.793 121.097 120.570 -0.443 0.000 2.208 47 I HA -0.293 3.826 4.170 -0.083 0.000 0.245 47 I C 2.235 178.238 176.117 -0.190 0.000 1.097 47 I CA 1.034 62.147 61.300 -0.313 0.000 1.363 47 I CB -0.666 37.059 38.000 -0.459 0.000 1.051 47 I HN 0.402 nan 8.210 nan 0.000 0.413 48 M N 0.193 119.681 119.600 -0.187 0.000 2.086 48 M HA -0.119 4.311 4.480 -0.083 0.000 0.261 48 M C 2.373 178.623 176.300 -0.083 0.000 1.067 48 M CA 2.014 57.258 55.300 -0.095 0.000 1.116 48 M CB -0.986 31.566 32.600 -0.081 0.000 1.348 48 M HN 0.318 nan 8.290 nan 0.000 0.407 49 G N -0.569 108.122 108.800 -0.182 0.000 2.422 49 G HA2 -0.217 3.693 3.960 -0.083 0.000 0.218 49 G HA3 -0.217 3.693 3.960 -0.083 0.000 0.218 49 G C 1.089 176.002 174.900 0.023 0.000 1.146 49 G CA 0.714 45.738 45.100 -0.126 0.000 0.769 49 G HN 0.332 nan 8.290 nan 0.000 0.547 50 Y N 0.473 120.780 120.300 0.013 0.000 2.314 50 Y HA 0.142 4.645 4.550 -0.079 0.000 0.293 50 Y C 2.714 178.654 175.900 0.066 0.000 1.129 50 Y CA -0.085 58.037 58.100 0.038 0.000 1.201 50 Y CB -0.745 37.720 38.460 0.007 0.000 0.999 50 Y HN 0.093 nan 8.280 nan 0.000 0.541 51 L N -0.797 120.547 121.223 0.201 0.000 2.056 51 L HA -0.202 4.087 4.340 -0.083 0.000 0.207 51 L C 2.232 179.184 176.870 0.137 0.000 1.078 51 L CA 1.180 56.132 54.840 0.186 0.000 0.749 51 L CB -0.557 41.591 42.059 0.147 0.000 0.901 51 L HN 0.151 nan 8.230 nan 0.000 0.433 52 I N -0.568 120.063 120.570 0.100 0.000 2.226 52 I HA -0.326 3.794 4.170 -0.083 0.000 0.245 52 I C 2.731 178.903 176.117 0.092 0.000 1.100 52 I CA 1.282 62.627 61.300 0.075 0.000 1.374 52 I CB -0.282 37.747 38.000 0.049 0.000 1.057 52 I HN 0.388 nan 8.210 nan 0.000 0.413 53 Q N 1.353 121.230 119.800 0.128 0.000 2.096 53 Q HA -0.227 4.063 4.340 -0.083 0.000 0.204 53 Q C 2.345 178.418 176.000 0.121 0.000 0.982 53 Q CA 1.856 57.739 55.803 0.133 0.000 0.850 53 Q CB -0.055 28.798 28.738 0.191 0.000 0.901 53 Q HN 0.517 nan 8.270 nan 0.000 0.422 54 I N 0.202 120.858 120.570 0.142 0.000 2.179 54 I HA -0.305 3.815 4.170 -0.083 0.000 0.242 54 I C 2.454 178.616 176.117 0.075 0.000 1.088 54 I CA 1.181 62.556 61.300 0.125 0.000 1.357 54 I CB -0.178 37.929 38.000 0.178 0.000 1.051 54 I HN 0.332 nan 8.210 nan 0.000 0.409 55 M N -0.136 119.503 119.600 0.065 0.000 2.374 55 M HA -0.148 4.281 4.480 -0.083 0.000 0.264 55 M C 1.294 177.614 176.300 0.034 0.000 1.067 55 M CA 1.320 56.640 55.300 0.033 0.000 1.103 55 M CB -0.335 32.283 32.600 0.030 0.000 1.402 55 M HN 0.279 nan 8.290 nan 0.000 0.444 56 N N 0.850 119.578 118.700 0.046 0.000 2.280 56 N HA 0.042 4.732 4.740 -0.083 0.000 0.192 56 N C -0.127 175.408 175.510 0.042 0.000 1.109 56 N CA -0.061 53.013 53.050 0.040 0.000 0.855 56 N CB 0.312 38.824 38.487 0.042 0.000 0.974 56 N HN 0.466 nan 8.380 nan 0.000 0.482 57 R N 2.317 122.848 120.500 0.051 0.000 2.522 57 R HA 0.098 4.388 4.340 -0.083 0.000 0.284 57 R C -1.487 174.837 176.300 0.041 0.000 1.032 57 R CA -0.734 55.400 56.100 0.055 0.000 1.049 57 R CB 0.073 30.416 30.300 0.072 0.000 0.956 57 R HN -0.055 nan 8.270 nan 0.000 0.422 58 P HA -0.183 nan 4.420 nan 0.000 0.215 58 P C -0.389 176.928 177.300 0.028 0.000 1.157 58 P CA 1.301 64.418 63.100 0.030 0.000 0.868 58 P CB 0.054 31.770 31.700 0.028 0.000 0.788 59 N N 0.679 119.400 118.700 0.034 0.000 2.990 59 N HA 0.216 4.906 4.740 -0.083 0.000 0.288 59 N C -2.403 173.124 175.510 0.029 0.000 1.624 59 N CA -1.247 51.820 53.050 0.029 0.000 0.961 59 N CB 0.464 38.969 38.487 0.030 0.000 1.259 59 N HN 0.322 nan 8.380 nan 0.000 0.489 60 P HA 0.062 nan 4.420 nan 0.000 0.267 60 P C 0.342 177.650 177.300 0.014 0.000 1.209 60 P CA 0.070 63.181 63.100 0.019 0.000 0.763 60 P CB 1.382 33.089 31.700 0.012 0.000 0.816 61 Q N 1.416 121.222 119.800 0.011 0.000 2.408 61 Q HA 0.122 4.412 4.340 -0.083 0.000 0.205 61 Q C 0.774 176.779 176.000 0.009 0.000 0.919 61 Q CA 0.541 56.349 55.803 0.009 0.000 0.932 61 Q CB 0.358 29.099 28.738 0.005 0.000 1.058 61 Q HN 0.523 nan 8.270 nan 0.000 0.517 62 V N -1.327 118.590 119.914 0.005 0.000 2.733 62 V HA 0.507 4.577 4.120 -0.083 0.000 0.306 62 V C -1.293 174.798 176.094 -0.004 0.000 1.084 62 V CA -1.107 61.197 62.300 0.007 0.000 0.905 62 V CB 2.245 34.070 31.823 0.004 0.000 1.010 62 V HN -0.082 nan 8.190 nan 0.000 0.424 63 E N 3.955 124.158 120.200 0.005 0.000 2.229 63 E HA 0.488 4.788 4.350 -0.083 0.000 0.283 63 E C 0.029 176.615 176.600 -0.024 0.000 1.030 63 E CA -0.310 56.086 56.400 -0.007 0.000 0.836 63 E CB 1.920 31.622 29.700 0.004 0.000 1.068 63 E HN 0.686 nan 8.360 nan 0.000 0.401 64 L N 2.319 123.500 121.223 -0.071 0.000 2.642 64 L HA 0.360 4.650 4.340 -0.083 0.000 0.233 64 L C 0.751 177.555 176.870 -0.109 0.000 1.077 64 L CA 1.369 56.126 54.840 -0.140 0.000 0.879 64 L CB -0.139 41.743 42.059 -0.295 0.000 1.151 64 L HN 0.785 nan 8.230 nan 0.000 0.495 65 G N 0.191 108.949 108.800 -0.071 0.000 2.782 65 G HA2 -0.175 3.735 3.960 -0.083 0.000 0.228 65 G HA3 -0.175 3.735 3.960 -0.083 0.000 0.228 65 G C -2.418 172.447 174.900 -0.059 0.000 1.372 65 G CA -0.415 44.658 45.100 -0.045 0.000 0.862 65 G HN 0.193 nan 8.290 nan 0.000 0.547 66 P HA 0.466 nan 4.420 nan 0.000 0.268 66 P C 0.092 177.377 177.300 -0.025 0.000 1.205 66 P CA 0.450 63.538 63.100 -0.020 0.000 0.771 66 P CB 1.145 32.845 31.700 0.001 0.000 0.858 67 V N -0.388 119.519 119.914 -0.010 0.000 3.007 67 V HA 0.803 4.873 4.120 -0.083 0.000 0.311 67 V C -0.749 175.400 176.094 0.092 0.000 1.120 67 V CA -0.985 61.333 62.300 0.030 0.000 0.980 67 V CB 2.204 34.013 31.823 -0.023 0.000 1.033 67 V HN 0.678 nan 8.190 nan 0.000 0.429 68 D N -0.162 120.314 120.400 0.128 0.000 2.664 68 D HA 0.366 4.956 4.640 -0.083 0.000 0.292 68 D C 0.816 177.199 176.300 0.139 0.000 1.214 68 D CA 0.208 54.276 54.000 0.114 0.000 0.932 68 D CB 1.080 41.926 40.800 0.076 0.000 1.420 68 D HN 0.727 nan 8.370 nan 0.000 0.471 69 T N -2.968 111.650 114.554 0.105 0.000 3.155 69 T HA -0.067 4.233 4.350 -0.083 0.000 0.264 69 T C 1.427 176.204 174.700 0.128 0.000 1.160 69 T CA 1.212 63.380 62.100 0.114 0.000 1.075 69 T CB -0.649 68.268 68.868 0.080 0.000 0.921 69 T HN 0.438 nan 8.240 nan 0.000 0.533 70 S N 0.896 116.665 115.700 0.115 0.000 2.501 70 S HA 0.143 4.563 4.470 -0.083 0.000 0.220 70 S C 0.961 175.639 174.600 0.130 0.000 0.997 70 S CA 0.003 58.268 58.200 0.107 0.000 0.919 70 S CB -0.769 62.481 63.200 0.082 0.000 0.778 70 S HN 0.674 nan 8.310 nan 0.000 0.523 71 V N -0.312 119.698 119.914 0.159 0.000 3.214 71 V HA 0.807 4.877 4.120 -0.083 0.000 0.306 71 V C 0.438 176.653 176.094 0.202 0.000 1.078 71 V CA -0.901 61.511 62.300 0.186 0.000 1.077 71 V CB 0.274 32.241 31.823 0.239 0.000 1.121 71 V HN 0.443 nan 8.190 nan 0.000 0.468 72 A N 3.676 126.626 122.820 0.216 0.000 2.396 72 A HA 0.678 4.948 4.320 -0.083 0.000 0.279 72 A C -0.361 177.343 177.584 0.200 0.000 1.165 72 A CA -0.109 52.073 52.037 0.242 0.000 0.824 72 A CB -0.889 18.261 19.000 0.251 0.000 1.100 72 A HN 1.793 nan 8.150 nan 0.000 0.516 73 L N 1.348 122.635 121.223 0.107 0.000 2.540 73 L HA 0.942 5.232 4.340 -0.083 0.000 0.256 73 L C -0.733 175.999 176.870 -0.229 0.000 1.001 73 L CA -0.859 53.900 54.840 -0.136 0.000 0.843 73 L CB 1.489 43.405 42.059 -0.240 0.000 1.436 73 L HN 0.774 nan 8.230 nan 0.000 0.410 74 I N -0.720 119.631 120.570 -0.364 0.000 2.994 74 I HA 0.821 4.941 4.170 -0.083 0.000 0.306 74 I C -1.890 174.073 176.117 -0.256 0.000 1.195 74 I CA -1.107 59.972 61.300 -0.368 0.000 1.001 74 I CB 2.398 39.999 38.000 -0.665 0.000 1.244 74 I HN 0.731 nan 8.210 nan 0.000 0.437 75 L N 4.247 125.369 121.223 -0.169 0.000 2.362 75 L HA 0.729 5.019 4.340 -0.083 0.000 0.275 75 L C -1.120 175.644 176.870 -0.177 0.000 0.998 75 L CA 0.118 54.841 54.840 -0.196 0.000 0.820 75 L CB 1.543 43.438 42.059 -0.274 0.000 1.270 75 L HN 0.889 nan 8.230 nan 0.000 0.415 76 C N 2.350 121.591 119.300 -0.098 0.000 2.493 76 C HA 0.491 4.901 4.460 -0.083 0.000 0.326 76 C C -0.470 174.584 174.990 0.106 0.000 1.200 76 C CA -0.867 58.133 59.018 -0.028 0.000 1.739 76 C CB 1.558 29.271 27.740 -0.045 0.000 2.300 76 C HN 0.712 nan 8.230 nan 0.000 0.500 77 D N 1.656 122.123 120.400 0.113 0.000 2.380 77 D HA 0.244 4.834 4.640 -0.083 0.000 0.230 77 D C 0.823 177.120 176.300 -0.005 0.000 1.154 77 D CA -0.071 54.011 54.000 0.136 0.000 0.859 77 D CB 0.805 41.690 40.800 0.142 0.000 1.045 77 D HN 0.501 nan 8.370 nan 0.000 0.495 78 L N 2.903 124.084 121.223 -0.070 0.000 2.275 78 L HA -0.100 4.190 4.340 -0.083 0.000 0.215 78 L C 1.601 178.427 176.870 -0.073 0.000 1.119 78 L CA 0.846 55.642 54.840 -0.073 0.000 0.790 78 L CB -0.034 41.972 42.059 -0.088 0.000 0.919 78 L HN 0.085 nan 8.230 nan 0.000 0.443 79 K N -0.352 119.991 120.400 -0.096 0.000 2.410 79 K HA 0.193 4.463 4.320 -0.083 0.000 0.200 79 K C -0.029 176.546 176.600 -0.042 0.000 1.023 79 K CA 0.175 56.419 56.287 -0.072 0.000 1.149 79 K CB 0.299 32.741 32.500 -0.096 0.000 0.859 79 K HN 0.254 nan 8.250 nan 0.000 0.514 80 Q N 0.057 119.839 119.800 -0.031 0.000 2.351 80 Q HA 0.257 4.547 4.340 -0.083 0.000 0.273 80 Q C -0.786 175.203 176.000 -0.018 0.000 1.077 80 Q CA -1.106 54.685 55.803 -0.020 0.000 0.843 80 Q CB 1.927 30.652 28.738 -0.021 0.000 1.367 80 Q HN -0.113 nan 8.270 nan 0.000 0.449 81 K N 1.458 121.850 120.400 -0.012 0.000 2.466 81 K HA -0.155 4.115 4.320 -0.083 0.000 0.278 81 K C -0.460 176.132 176.600 -0.013 0.000 1.048 81 K CA 0.717 56.998 56.287 -0.009 0.000 1.088 81 K CB 0.026 32.527 32.500 0.001 0.000 0.884 81 K HN 0.584 nan 8.250 nan 0.000 0.478 82 D N 3.301 123.695 120.400 -0.011 0.000 2.800 82 D HA -0.166 4.424 4.640 -0.083 0.000 0.232 82 D C -1.062 175.233 176.300 -0.008 0.000 1.137 82 D CA 1.585 55.580 54.000 -0.009 0.000 0.718 82 D CB -1.608 39.188 40.800 -0.005 0.000 1.084 82 D HN 0.882 nan 8.370 nan 0.000 0.432 83 T N -0.917 113.629 114.554 -0.013 0.000 3.219 83 T HA -0.192 4.108 4.350 -0.083 0.000 0.433 83 T C -2.156 172.541 174.700 -0.004 0.000 0.771 83 T CA 0.710 62.802 62.100 -0.014 0.000 2.178 83 T CB -0.867 67.988 68.868 -0.022 0.000 1.666 83 T HN 0.393 nan 8.240 nan 0.000 0.607 84 P HA 0.357 nan 4.420 nan 0.000 0.275 84 P C 0.431 177.742 177.300 0.019 0.000 1.228 84 P CA -0.653 62.455 63.100 0.014 0.000 0.786 84 P CB 0.769 32.467 31.700 -0.002 0.000 0.927 85 I N 2.494 123.085 120.570 0.035 0.000 2.533 85 I HA -0.043 4.077 4.170 -0.083 0.000 0.284 85 I C 1.670 177.832 176.117 0.076 0.000 1.109 85 I CA 0.115 61.417 61.300 0.003 0.000 1.412 85 I CB 0.764 38.762 38.000 -0.003 0.000 1.396 85 I HN 0.215 nan 8.210 nan 0.000 0.543 86 V N 3.954 123.870 119.914 0.003 0.000 3.556 86 V HA 0.279 4.349 4.120 -0.083 0.000 0.287 86 V C -0.237 175.869 176.094 0.020 0.000 1.422 86 V CA -0.136 62.227 62.300 0.106 0.000 1.038 86 V CB -0.498 31.261 31.823 -0.106 0.000 0.850 86 V HN 0.685 nan 8.190 nan 0.000 0.437 87 Y N 0.359 120.531 120.300 -0.213 0.000 2.482 87 Y HA 0.765 5.259 4.550 -0.094 0.000 0.334 87 Y C -0.903 174.892 175.900 -0.176 0.000 1.091 87 Y CA -0.377 57.625 58.100 -0.164 0.000 1.027 87 Y CB 1.674 40.008 38.460 -0.210 0.000 1.306 87 Y HN 0.218 nan 8.280 nan 0.000 0.446 88 A N 3.777 126.061 122.820 -0.893 0.000 2.381 88 A HA 0.642 4.912 4.320 -0.083 0.000 0.299 88 A C -0.746 176.455 177.584 -0.639 0.000 1.049 88 A CA -0.258 51.430 52.037 -0.582 0.000 0.715 88 A CB 0.927 19.783 19.000 -0.241 0.000 1.222 88 A HN 1.056 nan 8.150 nan 0.000 0.428 89 S N 1.484 117.047 115.700 -0.228 0.000 2.593 89 S HA 0.203 4.623 4.470 -0.083 0.000 0.269 89 S C 0.604 175.247 174.600 0.072 0.000 1.334 89 S CA 0.126 58.322 58.200 -0.006 0.000 1.015 89 S CB 0.624 63.927 63.200 0.172 0.000 0.912 89 S HN 0.688 nan 8.310 nan 0.000 0.541 90 E N 1.344 121.588 120.200 0.074 0.000 2.153 90 E HA -0.159 4.141 4.350 -0.083 0.000 0.194 90 E C 2.229 178.916 176.600 0.145 0.000 0.988 90 E CA 1.255 57.706 56.400 0.085 0.000 0.811 90 E CB -0.437 29.292 29.700 0.049 0.000 0.746 90 E HN 0.840 nan 8.360 nan 0.000 0.466 91 A N 0.933 123.854 122.820 0.169 0.000 1.969 91 A HA -0.154 4.116 4.320 -0.083 0.000 0.218 91 A C 1.905 179.617 177.584 0.213 0.000 1.169 91 A CA 0.795 52.955 52.037 0.204 0.000 0.635 91 A CB -0.572 18.538 19.000 0.183 0.000 0.810 91 A HN 0.329 nan 8.150 nan 0.000 0.445 92 F N 0.627 120.624 119.950 0.078 0.000 2.146 92 F HA -0.064 4.421 4.527 -0.071 0.000 0.298 92 F C 1.799 177.653 175.800 0.090 0.000 1.096 92 F CA 1.502 59.541 58.000 0.065 0.000 1.275 92 F CB -0.197 38.823 39.000 0.034 0.000 1.008 92 F HN 0.127 nan 8.300 nan 0.000 0.480 93 L N -0.878 120.448 121.223 0.172 0.000 2.083 93 L HA -0.238 4.052 4.340 -0.083 0.000 0.209 93 L C 2.412 179.316 176.870 0.058 0.000 1.083 93 L CA 1.785 56.682 54.840 0.095 0.000 0.752 93 L CB -1.117 41.037 42.059 0.158 0.000 0.899 93 L HN 0.288 nan 8.230 nan 0.000 0.433 94 Y N 0.331 120.601 120.300 -0.050 0.000 2.163 94 Y HA -0.327 4.173 4.550 -0.084 0.000 0.288 94 Y C 2.838 178.658 175.900 -0.132 0.000 1.136 94 Y CA 1.617 59.675 58.100 -0.071 0.000 1.147 94 Y CB 0.055 38.490 38.460 -0.041 0.000 0.987 94 Y HN 0.060 nan 8.280 nan 0.000 0.509 95 M N 0.061 119.503 119.600 -0.264 0.000 2.080 95 M HA -0.220 4.210 4.480 -0.083 0.000 0.260 95 M C 2.053 178.065 176.300 -0.480 0.000 1.068 95 M CA 2.623 57.654 55.300 -0.448 0.000 1.109 95 M CB -0.352 32.054 32.600 -0.323 0.000 1.342 95 M HN 0.441 nan 8.290 nan 0.000 0.405 96 T N -3.509 110.813 114.554 -0.386 0.000 3.067 96 T HA 0.279 4.579 4.350 -0.083 0.000 0.257 96 T C 1.486 176.117 174.700 -0.114 0.000 1.105 96 T CA 0.854 62.833 62.100 -0.201 0.000 1.104 96 T CB -0.059 68.709 68.868 -0.166 0.000 0.925 96 T HN 0.718 nan 8.240 nan 0.000 0.498 97 G N 0.260 108.968 108.800 -0.153 0.000 2.179 97 G HA2 -0.241 3.669 3.960 -0.083 0.000 0.260 97 G HA3 -0.241 3.669 3.960 -0.083 0.000 0.260 97 G C -0.094 174.695 174.900 -0.185 0.000 0.977 97 G CA 0.201 45.196 45.100 -0.175 0.000 0.641 97 G HN 0.643 nan 8.290 nan 0.000 0.533 98 Y N 1.602 121.900 120.300 -0.003 0.000 2.354 98 Y HA 0.572 5.080 4.550 -0.071 0.000 0.322 98 Y C 1.201 177.125 175.900 0.040 0.000 1.253 98 Y CA -0.003 58.120 58.100 0.038 0.000 1.272 98 Y CB 1.483 40.007 38.460 0.106 0.000 1.255 98 Y HN 0.348 nan 8.280 nan 0.000 0.500 99 S N 0.231 116.052 115.700 0.202 0.000 2.693 99 S HA 0.218 4.637 4.470 -0.083 0.000 0.276 99 S C 0.782 175.448 174.600 0.109 0.000 1.192 99 S CA -0.819 57.451 58.200 0.116 0.000 0.994 99 S CB 1.035 64.274 63.200 0.066 0.000 1.012 99 S HN 0.743 nan 8.310 nan 0.000 0.550 100 N N 1.005 119.738 118.700 0.055 0.000 2.069 100 N HA -0.133 4.556 4.740 -0.083 0.000 0.191 100 N C 1.960 177.466 175.510 -0.007 0.000 1.031 100 N CA 1.678 54.735 53.050 0.012 0.000 0.852 100 N CB -1.016 37.447 38.487 -0.040 0.000 1.018 100 N HN 0.825 nan 8.380 nan 0.000 0.423 101 A N 1.016 123.832 122.820 -0.006 0.000 1.978 101 A HA -0.138 4.132 4.320 -0.083 0.000 0.220 101 A C 1.986 179.561 177.584 -0.014 0.000 1.170 101 A CA 1.367 53.396 52.037 -0.015 0.000 0.636 101 A CB -0.354 18.642 19.000 -0.005 0.000 0.810 101 A HN 0.399 nan 8.150 nan 0.000 0.448 102 E N -0.666 119.536 120.200 0.004 0.000 2.299 102 E HA -0.033 4.267 4.350 -0.083 0.000 0.193 102 E C 1.867 178.354 176.600 -0.189 0.000 0.998 102 E CA 1.081 57.455 56.400 -0.044 0.000 0.851 102 E CB 0.048 29.803 29.700 0.093 0.000 0.795 102 E HN 0.659 nan 8.360 nan 0.000 0.492 103 V N -1.621 118.253 119.914 -0.066 0.000 2.922 103 V HA 0.108 4.178 4.120 -0.083 0.000 0.242 103 V C 0.721 176.831 176.094 0.026 0.000 1.094 103 V CA -0.211 62.068 62.300 -0.035 0.000 1.106 103 V CB -0.114 31.880 31.823 0.284 0.000 0.799 103 V HN -0.043 nan 8.190 nan 0.000 0.474 104 L N 2.857 124.095 121.223 0.026 0.000 2.540 104 L HA 0.571 4.861 4.340 -0.083 0.000 0.276 104 L C 1.527 178.504 176.870 0.179 0.000 1.212 104 L CA 1.921 56.810 54.840 0.083 0.000 0.893 104 L CB -0.090 41.941 42.059 -0.047 0.000 1.138 104 L HN 0.675 nan 8.230 nan 0.000 0.491 105 G N 2.610 111.568 108.800 0.263 0.000 2.176 105 G HA2 -0.252 3.658 3.960 -0.083 0.000 0.253 105 G HA3 -0.252 3.658 3.960 -0.083 0.000 0.253 105 G C 0.546 175.479 174.900 0.056 0.000 0.979 105 G CA 0.105 45.309 45.100 0.173 0.000 0.641 105 G HN 0.545 nan 8.290 nan 0.000 0.530 106 R N -0.025 120.511 120.500 0.059 0.000 2.828 106 R HA 0.526 4.816 4.340 -0.083 0.000 0.264 106 R C -0.109 176.263 176.300 0.120 0.000 1.022 106 R CA -0.887 55.246 56.100 0.055 0.000 1.021 106 R CB 0.774 31.069 30.300 -0.008 0.000 1.163 106 R HN 0.153 nan 8.270 nan 0.000 0.494 107 N N 0.527 119.301 118.700 0.123 0.000 2.529 107 N HA -0.025 4.664 4.740 -0.083 0.000 0.278 107 N C 0.504 176.121 175.510 0.178 0.000 1.146 107 N CA -0.054 53.056 53.050 0.101 0.000 0.980 107 N CB 1.393 39.915 38.487 0.059 0.000 1.124 107 N HN 0.571 nan 8.380 nan 0.000 0.458 108 C N 3.818 123.150 119.300 0.053 0.000 2.466 108 C HA -0.015 4.394 4.460 -0.083 0.000 0.283 108 C C 2.402 177.229 174.990 -0.272 0.000 1.472 108 C CA 0.204 59.153 59.018 -0.114 0.000 1.765 108 C CB -1.494 26.170 27.740 -0.126 0.000 1.724 108 C HN 0.822 nan 8.230 nan 0.000 0.560 109 R N 0.698 121.148 120.500 -0.083 0.000 2.293 109 R HA -0.145 4.145 4.340 -0.083 0.000 0.219 109 R C 1.801 178.066 176.300 -0.058 0.000 1.091 109 R CA 1.963 58.021 56.100 -0.070 0.000 1.004 109 R CB -1.129 29.171 30.300 0.001 0.000 0.865 109 R HN 0.620 nan 8.270 nan 0.000 0.469 110 F N 0.489 120.443 119.950 0.006 0.000 2.307 110 F HA 0.026 4.521 4.527 -0.054 0.000 0.301 110 F C 1.443 177.268 175.800 0.042 0.000 1.076 110 F CA 0.580 58.580 58.000 -0.001 0.000 1.383 110 F CB -0.391 38.568 39.000 -0.068 0.000 1.055 110 F HN -0.087 nan 8.300 nan 0.000 0.526 111 L N 0.184 121.066 121.223 -0.568 0.000 2.465 111 L HA -0.089 4.200 4.340 -0.083 0.000 0.224 111 L C 2.044 178.952 176.870 0.064 0.000 1.145 111 L CA 0.780 55.476 54.840 -0.239 0.000 0.834 111 L CB -0.743 41.104 42.059 -0.354 0.000 0.944 111 L HN 0.277 nan 8.230 nan 0.000 0.451 112 Q N -1.120 118.722 119.800 0.069 0.000 2.482 112 Q HA 0.026 4.316 4.340 -0.083 0.000 0.209 112 Q C 0.523 176.754 176.000 0.385 0.000 0.961 112 Q CA 0.111 56.030 55.803 0.193 0.000 0.945 112 Q CB 0.374 29.169 28.738 0.095 0.000 1.012 112 Q HN 0.186 nan 8.270 nan 0.000 0.515 113 S N -0.297 115.588 115.700 0.309 0.000 2.536 113 S HA 0.320 4.740 4.470 -0.083 0.000 0.287 113 S C -2.194 172.359 174.600 -0.080 0.000 1.101 113 S CA -1.951 56.304 58.200 0.091 0.000 0.950 113 S CB 1.254 64.515 63.200 0.101 0.000 1.056 113 S HN -0.116 nan 8.310 nan 0.000 0.481 114 P HA -0.007 nan 4.420 nan 0.000 0.230 114 P C 0.124 177.391 177.300 -0.056 0.000 1.158 114 P CA 0.916 63.767 63.100 -0.415 0.000 0.769 114 P CB -0.140 31.116 31.700 -0.740 0.000 0.807 115 D N -2.145 118.247 120.400 -0.013 0.000 2.395 115 D HA 0.175 4.765 4.640 -0.083 0.000 0.213 115 D C 1.358 177.739 176.300 0.135 0.000 1.110 115 D CA -0.035 54.000 54.000 0.057 0.000 0.835 115 D CB -0.957 39.858 40.800 0.025 0.000 0.965 115 D HN 0.110 nan 8.370 nan 0.000 0.505 116 G N 0.881 109.805 108.800 0.207 0.000 2.203 116 G HA2 -0.273 3.637 3.960 -0.083 0.000 0.263 116 G HA3 -0.273 3.637 3.960 -0.083 0.000 0.263 116 G C -0.011 174.998 174.900 0.180 0.000 1.012 116 G CA 0.537 45.806 45.100 0.282 0.000 0.749 116 G HN 0.291 nan 8.290 nan 0.000 0.512 117 M N 0.465 120.140 119.600 0.125 0.000 2.060 117 M HA 0.502 4.931 4.480 -0.083 0.000 0.342 117 M C -0.400 175.947 176.300 0.079 0.000 1.031 117 M CA -0.646 54.704 55.300 0.083 0.000 0.981 117 M CB 1.250 33.881 32.600 0.051 0.000 1.376 117 M HN -0.026 nan 8.290 nan 0.000 0.397 118 V N 4.210 124.177 119.914 0.088 0.000 2.419 118 V HA 0.373 4.442 4.120 -0.083 0.000 0.287 118 V C 0.057 176.181 176.094 0.049 0.000 1.017 118 V CA -1.079 61.261 62.300 0.067 0.000 0.844 118 V CB 1.814 33.686 31.823 0.082 0.000 1.011 118 V HN 0.566 nan 8.190 nan 0.000 0.429 119 K N 4.490 124.907 120.400 0.028 0.000 2.270 119 K HA 0.428 4.698 4.320 -0.083 0.000 0.276 119 K C -2.579 174.030 176.600 0.014 0.000 1.023 119 K CA -2.233 54.066 56.287 0.019 0.000 0.955 119 K CB 0.971 33.477 32.500 0.010 0.000 0.975 119 K HN 0.299 nan 8.250 nan 0.000 0.471 120 P HA 0.009 nan 4.420 nan 0.000 0.266 120 P C -0.112 177.189 177.300 0.002 0.000 1.195 120 P CA 0.253 63.358 63.100 0.007 0.000 0.768 120 P CB 0.465 32.168 31.700 0.005 0.000 0.838 121 K N -1.463 118.936 120.400 -0.001 0.000 3.584 121 K HA -0.144 4.126 4.320 -0.083 0.000 0.300 121 K C 0.389 176.985 176.600 -0.007 0.000 1.285 121 K CA 1.222 57.507 56.287 -0.004 0.000 1.008 121 K CB -2.699 29.798 32.500 -0.004 0.000 1.271 121 K HN 0.718 nan 8.250 nan 0.000 0.447 122 S N 0.878 116.575 115.700 -0.006 0.000 2.579 122 S HA 0.294 4.714 4.470 -0.083 0.000 0.275 122 S C 0.285 174.875 174.600 -0.017 0.000 1.345 122 S CA -0.156 58.037 58.200 -0.011 0.000 1.031 122 S CB 1.199 64.393 63.200 -0.009 0.000 0.892 122 S HN 0.151 nan 8.310 nan 0.000 0.529 123 T N 3.496 118.034 114.554 -0.026 0.000 2.723 123 T HA 0.322 4.621 4.350 -0.083 0.000 0.297 123 T C 0.217 174.887 174.700 -0.051 0.000 0.925 123 T CA -0.399 61.681 62.100 -0.034 0.000 1.030 123 T CB 0.030 68.876 68.868 -0.037 0.000 0.905 123 T HN 0.506 nan 8.240 nan 0.000 0.502 124 R N 2.763 123.239 120.500 -0.041 0.000 2.643 124 R HA 0.113 4.403 4.340 -0.083 0.000 0.270 124 R C 1.677 177.902 176.300 -0.124 0.000 1.061 124 R CA -0.083 55.983 56.100 -0.055 0.000 1.107 124 R CB 0.370 30.670 30.300 0.001 0.000 0.999 124 R HN 0.585 nan 8.270 nan 0.000 0.460 125 K N 1.867 122.105 120.400 -0.270 0.000 2.358 125 K HA 0.030 4.300 4.320 -0.083 0.000 0.197 125 K C -0.229 176.012 176.600 -0.599 0.000 1.025 125 K CA 0.716 56.728 56.287 -0.459 0.000 1.104 125 K CB 0.674 32.834 32.500 -0.565 0.000 0.855 125 K HN 0.542 nan 8.250 nan 0.000 0.531 126 Y N 0.119 120.460 120.300 0.069 0.000 2.610 126 Y HA 0.285 4.782 4.550 -0.088 0.000 0.254 126 Y C 0.140 176.098 175.900 0.096 0.000 1.110 126 Y CA -0.735 57.440 58.100 0.124 0.000 1.238 126 Y CB 1.236 39.856 38.460 0.268 0.000 1.322 126 Y HN -0.228 nan 8.280 nan 0.000 0.547 127 V N 0.928 120.937 119.914 0.159 0.000 2.604 127 V HA 0.182 4.252 4.120 -0.083 0.000 0.305 127 V C -0.244 175.874 176.094 0.039 0.000 1.043 127 V CA -1.441 60.912 62.300 0.088 0.000 0.888 127 V CB 2.083 33.950 31.823 0.072 0.000 0.995 127 V HN 0.048 nan 8.190 nan 0.000 0.429 128 D N 2.591 123.007 120.400 0.025 0.000 2.472 128 D HA 0.002 4.592 4.640 -0.083 0.000 0.248 128 D C 1.170 177.473 176.300 0.005 0.000 1.174 128 D CA 0.475 54.483 54.000 0.013 0.000 0.883 128 D CB 1.395 42.201 40.800 0.009 0.000 1.149 128 D HN 0.546 nan 8.370 nan 0.000 0.488 129 S N 3.562 119.262 115.700 0.001 0.000 2.382 129 S HA -0.216 4.204 4.470 -0.083 0.000 0.228 129 S C 1.646 176.243 174.600 -0.004 0.000 1.027 129 S CA 1.116 59.314 58.200 -0.003 0.000 0.991 129 S CB -0.148 63.048 63.200 -0.007 0.000 0.823 129 S HN 0.653 nan 8.310 nan 0.000 0.469 130 N N 0.918 119.617 118.700 -0.002 0.000 2.166 130 N HA -0.090 4.600 4.740 -0.083 0.000 0.186 130 N C 1.550 177.058 175.510 -0.002 0.000 1.019 130 N CA 1.787 54.836 53.050 -0.002 0.000 0.856 130 N CB -0.361 38.126 38.487 -0.000 0.000 0.993 130 N HN 0.235 nan 8.380 nan 0.000 0.426 131 T N 0.380 114.933 114.554 -0.001 0.000 2.746 131 T HA -0.018 4.282 4.350 -0.083 0.000 0.267 131 T C 1.832 176.527 174.700 -0.008 0.000 1.039 131 T CA 1.143 63.241 62.100 -0.003 0.000 1.142 131 T CB -0.192 68.674 68.868 -0.003 0.000 0.866 131 T HN 0.237 nan 8.240 nan 0.000 0.444 132 I N 1.477 122.042 120.570 -0.009 0.000 2.315 132 I HA -0.146 3.974 4.170 -0.083 0.000 0.248 132 I C 2.535 178.644 176.117 -0.013 0.000 1.117 132 I CA 1.052 62.345 61.300 -0.012 0.000 1.404 132 I CB -0.391 37.603 38.000 -0.009 0.000 1.071 132 I HN 0.210 nan 8.210 nan 0.000 0.419 133 N N 0.609 119.303 118.700 -0.011 0.000 2.188 133 N HA -0.153 4.537 4.740 -0.083 0.000 0.184 133 N C 1.727 177.229 175.510 -0.013 0.000 1.018 133 N CA 1.728 54.771 53.050 -0.011 0.000 0.858 133 N CB -0.077 38.404 38.487 -0.009 0.000 0.989 133 N HN 0.135 nan 8.380 nan 0.000 0.426 134 T N 0.436 114.983 114.554 -0.011 0.000 2.746 134 T HA -0.103 4.196 4.350 -0.083 0.000 0.267 134 T C 1.883 176.571 174.700 -0.019 0.000 1.039 134 T CA 1.351 63.444 62.100 -0.012 0.000 1.142 134 T CB -0.168 68.697 68.868 -0.007 0.000 0.866 134 T HN 0.269 nan 8.240 nan 0.000 0.444 135 M N 0.278 119.865 119.600 -0.021 0.000 2.086 135 M HA -0.056 4.374 4.480 -0.083 0.000 0.261 135 M C 2.619 178.900 176.300 -0.033 0.000 1.067 135 M CA 1.438 56.720 55.300 -0.030 0.000 1.116 135 M CB -0.381 32.200 32.600 -0.032 0.000 1.348 135 M HN 0.070 nan 8.290 nan 0.000 0.407 136 R N 0.984 121.468 120.500 -0.027 0.000 2.083 136 R HA -0.171 4.119 4.340 -0.083 0.000 0.237 136 R C 2.017 178.300 176.300 -0.029 0.000 1.137 136 R CA 1.750 57.833 56.100 -0.027 0.000 0.951 136 R CB -0.120 30.168 30.300 -0.021 0.000 0.851 136 R HN 0.365 nan 8.270 nan 0.000 0.434 137 K N -0.407 119.978 120.400 -0.025 0.000 2.097 137 K HA -0.082 4.188 4.320 -0.083 0.000 0.205 137 K C 2.102 178.682 176.600 -0.034 0.000 1.050 137 K CA 1.249 57.520 56.287 -0.026 0.000 0.938 137 K CB -0.105 32.383 32.500 -0.020 0.000 0.718 137 K HN 0.194 nan 8.250 nan 0.000 0.442 138 A N 1.668 124.465 122.820 -0.038 0.000 1.873 138 A HA -0.137 4.133 4.320 -0.083 0.000 0.215 138 A C 2.134 179.677 177.584 -0.068 0.000 1.186 138 A CA 1.244 53.251 52.037 -0.049 0.000 0.616 138 A CB -0.592 18.380 19.000 -0.047 0.000 0.823 138 A HN 0.158 nan 8.150 nan 0.000 0.442 139 I N -0.031 120.500 120.570 -0.064 0.000 2.226 139 I HA -0.250 3.870 4.170 -0.083 0.000 0.245 139 I C 1.728 177.801 176.117 -0.073 0.000 1.100 139 I CA 1.510 62.765 61.300 -0.076 0.000 1.374 139 I CB -0.496 37.467 38.000 -0.062 0.000 1.057 139 I HN 0.231 nan 8.210 nan 0.000 0.413 140 D N 0.814 121.181 120.400 -0.054 0.000 2.178 140 D HA -0.126 4.464 4.640 -0.083 0.000 0.201 140 D C 2.054 178.326 176.300 -0.046 0.000 0.980 140 D CA 1.139 55.113 54.000 -0.044 0.000 0.842 140 D CB -0.109 40.672 40.800 -0.032 0.000 0.948 140 D HN 0.338 nan 8.370 nan 0.000 0.472 141 R N 0.047 120.515 120.500 -0.054 0.000 2.334 141 R HA 0.135 4.425 4.340 -0.083 0.000 0.216 141 R C -0.038 176.210 176.300 -0.086 0.000 0.905 141 R CA -0.162 55.907 56.100 -0.051 0.000 1.064 141 R CB 0.223 30.500 30.300 -0.039 0.000 1.046 141 R HN -0.066 nan 8.270 nan 0.000 0.508 142 N N 0.256 118.871 118.700 -0.142 0.000 2.735 142 N HA -0.168 4.522 4.740 -0.083 0.000 0.248 142 N C -1.027 174.322 175.510 -0.269 0.000 1.083 142 N CA 1.184 54.060 53.050 -0.289 0.000 0.703 142 N CB -1.098 37.162 38.487 -0.380 0.000 1.005 142 N HN 0.370 nan 8.380 nan 0.000 0.550 143 A N 0.040 122.765 122.820 -0.158 0.000 2.324 143 A HA 0.517 4.787 4.320 -0.083 0.000 0.330 143 A C 0.402 177.926 177.584 -0.100 0.000 1.165 143 A CA -0.588 51.384 52.037 -0.108 0.000 0.813 143 A CB 1.043 20.005 19.000 -0.062 0.000 1.197 143 A HN 0.228 nan 8.150 nan 0.000 0.484 144 E N 0.151 120.306 120.200 -0.076 0.000 2.398 144 E HA 0.363 4.663 4.350 -0.083 0.000 0.263 144 E C -0.706 175.871 176.600 -0.038 0.000 1.046 144 E CA 0.054 56.422 56.400 -0.053 0.000 0.908 144 E CB 1.335 31.018 29.700 -0.029 0.000 0.963 144 E HN 0.398 nan 8.360 nan 0.000 0.431 145 V N 2.040 121.933 119.914 -0.036 0.000 3.087 145 V HA 0.293 4.363 4.120 -0.083 0.000 0.306 145 V C -1.746 174.324 176.094 -0.040 0.000 1.187 145 V CA -0.492 61.790 62.300 -0.030 0.000 0.999 145 V CB 2.306 34.108 31.823 -0.034 0.000 1.049 145 V HN 0.747 nan 8.190 nan 0.000 0.431 146 Q N 2.896 122.680 119.800 -0.026 0.000 2.285 146 Q HA 0.779 5.069 4.340 -0.083 0.000 0.269 146 Q C -1.649 174.363 176.000 0.020 0.000 1.030 146 Q CA -0.472 55.299 55.803 -0.053 0.000 0.788 146 Q CB 2.235 30.968 28.738 -0.008 0.000 1.266 146 Q HN 1.099 nan 8.270 nan 0.000 0.438 147 V N -0.401 119.516 119.914 0.004 0.000 3.206 147 V HA 0.652 4.721 4.120 -0.083 0.000 0.305 147 V C -1.328 174.849 176.094 0.139 0.000 1.257 147 V CA -0.915 61.429 62.300 0.075 0.000 1.057 147 V CB 2.356 34.192 31.823 0.022 0.000 1.075 147 V HN 0.786 nan 8.190 nan 0.000 0.443 148 E N 0.584 120.866 120.200 0.136 0.000 2.158 148 E HA 0.682 4.982 4.350 -0.083 0.000 0.271 148 E C -1.538 175.078 176.600 0.027 0.000 0.911 148 E CA -0.541 55.936 56.400 0.128 0.000 0.767 148 E CB 2.405 32.169 29.700 0.107 0.000 1.120 148 E HN 0.690 nan 8.360 nan 0.000 0.405 149 V N 3.805 123.704 119.914 -0.024 0.000 2.709 149 V HA 0.269 4.339 4.120 -0.083 0.000 0.308 149 V C -0.698 175.276 176.094 -0.200 0.000 1.062 149 V CA -0.738 61.511 62.300 -0.086 0.000 0.901 149 V CB 2.145 33.920 31.823 -0.080 0.000 1.003 149 V HN 0.412 nan 8.190 nan 0.000 0.425 150 V N 7.331 127.120 119.914 -0.209 0.000 2.521 150 V HA 0.321 4.391 4.120 -0.083 0.000 0.286 150 V C 0.444 176.217 176.094 -0.536 0.000 1.034 150 V CA 0.341 62.413 62.300 -0.380 0.000 1.045 150 V CB 0.365 32.037 31.823 -0.252 0.000 0.974 150 V HN 0.982 nan 8.190 nan 0.000 0.480 151 N N 3.018 121.135 118.700 -0.971 0.000 2.509 151 N HA 0.711 5.401 4.740 -0.083 0.000 0.280 151 N C -1.665 173.133 175.510 -1.187 0.000 1.306 151 N CA -0.691 51.792 53.050 -0.945 0.000 0.782 151 N CB 2.338 40.214 38.487 -1.018 0.000 1.493 151 N HN 0.433 nan 8.380 nan 0.000 0.498 152 F N 0.806 120.679 119.950 -0.128 0.000 2.556 152 F HA 0.423 4.898 4.527 -0.088 0.000 0.314 152 F C 0.227 176.232 175.800 0.342 0.000 1.106 152 F CA -0.885 57.191 58.000 0.126 0.000 0.911 152 F CB 1.600 40.639 39.000 0.065 0.000 1.190 152 F HN 0.065 nan 8.300 nan 0.000 0.448 153 K N 1.501 122.188 120.400 0.477 0.000 2.120 153 K HA 0.172 4.442 4.320 -0.083 0.000 0.245 153 K C 1.125 177.791 176.600 0.110 0.000 1.024 153 K CA -0.729 55.709 56.287 0.251 0.000 0.906 153 K CB 0.922 33.435 32.500 0.023 0.000 1.051 153 K HN 0.632 nan 8.250 nan 0.000 0.491 154 K N 1.645 121.850 120.400 -0.324 0.000 2.113 154 K HA -0.229 4.041 4.320 -0.083 0.000 0.208 154 K C 1.283 177.760 176.600 -0.204 0.000 1.047 154 K CA 2.191 58.100 56.287 -0.631 0.000 0.928 154 K CB -0.184 31.706 32.500 -1.016 0.000 0.716 154 K HN 0.696 nan 8.250 nan 0.000 0.446 155 N N -1.369 117.252 118.700 -0.131 0.000 2.515 155 N HA -0.001 4.689 4.740 -0.083 0.000 0.191 155 N C 0.812 176.322 175.510 0.000 0.000 1.182 155 N CA 0.464 53.477 53.050 -0.061 0.000 0.879 155 N CB 0.378 38.828 38.487 -0.062 0.000 0.984 155 N HN 0.313 nan 8.380 nan 0.000 0.453 156 G N 0.614 109.448 108.800 0.056 0.000 2.176 156 G HA2 -0.361 3.549 3.960 -0.083 0.000 0.253 156 G HA3 -0.361 3.549 3.960 -0.083 0.000 0.253 156 G C -0.177 174.848 174.900 0.207 0.000 0.979 156 G CA 0.105 45.270 45.100 0.108 0.000 0.641 156 G HN 0.614 nan 8.290 nan 0.000 0.530 157 Q N 0.774 120.674 119.800 0.166 0.000 2.271 157 Q HA 0.314 4.604 4.340 -0.083 0.000 0.273 157 Q C 0.778 176.926 176.000 0.246 0.000 1.051 157 Q CA -0.417 55.480 55.803 0.158 0.000 0.901 157 Q CB 0.353 29.129 28.738 0.062 0.000 1.174 157 Q HN 0.540 nan 8.270 nan 0.000 0.385 158 R N 4.245 124.848 120.500 0.172 0.000 2.438 158 R HA 0.322 4.612 4.340 -0.083 0.000 0.287 158 R C -1.105 175.184 176.300 -0.018 0.000 1.077 158 R CA -0.016 56.010 56.100 -0.123 0.000 1.034 158 R CB 0.351 30.583 30.300 -0.113 0.000 0.993 158 R HN 0.552 nan 8.270 nan 0.000 0.459 159 F N 0.608 120.351 119.950 -0.345 0.000 2.686 159 F HA 0.468 4.941 4.527 -0.090 0.000 0.311 159 F C -1.784 173.891 175.800 -0.209 0.000 1.128 159 F CA -1.292 56.582 58.000 -0.210 0.000 0.946 159 F CB 0.955 39.866 39.000 -0.148 0.000 1.336 159 F HN 0.061 nan 8.300 nan 0.000 0.457 160 V N 2.808 122.702 119.914 -0.033 0.000 2.383 160 V HA 0.324 4.394 4.120 -0.083 0.000 0.275 160 V C -0.553 175.577 176.094 0.059 0.000 1.036 160 V CA -0.525 61.712 62.300 -0.104 0.000 0.889 160 V CB 0.947 32.758 31.823 -0.021 0.000 0.985 160 V HN 0.742 nan 8.190 nan 0.000 0.459 161 N N 4.225 122.875 118.700 -0.082 0.000 2.426 161 N HA 0.239 4.929 4.740 -0.083 0.000 0.257 161 N C -0.949 174.665 175.510 0.174 0.000 1.002 161 N CA -0.503 52.624 53.050 0.128 0.000 0.942 161 N CB 1.029 39.509 38.487 -0.010 0.000 1.112 161 N HN 0.624 nan 8.380 nan 0.000 0.499 162 F N 5.304 125.301 119.950 0.079 0.000 2.404 162 F HA 0.348 4.840 4.527 -0.058 0.000 0.359 162 F C -0.731 175.119 175.800 0.084 0.000 1.134 162 F CA -1.030 57.005 58.000 0.057 0.000 1.160 162 F CB 0.425 39.458 39.000 0.055 0.000 1.186 162 F HN 0.343 nan 8.300 nan 0.000 0.526 163 L N 6.423 127.509 121.223 -0.229 0.000 2.317 163 L HA 0.567 4.857 4.340 -0.083 0.000 0.281 163 L C -0.796 175.872 176.870 -0.337 0.000 1.024 163 L CA 0.081 54.785 54.840 -0.227 0.000 0.810 163 L CB 1.922 43.934 42.059 -0.078 0.000 1.240 163 L HN 0.533 nan 8.230 nan 0.000 0.427 164 T N 6.095 120.525 114.554 -0.208 0.000 2.841 164 T HA 0.604 4.903 4.350 -0.083 0.000 0.285 164 T C -0.473 174.262 174.700 0.059 0.000 0.991 164 T CA -0.335 61.696 62.100 -0.115 0.000 0.966 164 T CB 1.156 69.947 68.868 -0.128 0.000 0.962 164 T HN 0.536 nan 8.240 nan 0.000 0.438 165 M N 4.323 123.932 119.600 0.015 0.000 2.253 165 M HA 0.557 4.987 4.480 -0.083 0.000 0.314 165 M C -1.211 175.098 176.300 0.016 0.000 1.019 165 M CA -0.846 54.461 55.300 0.011 0.000 0.932 165 M CB 1.789 34.362 32.600 -0.045 0.000 1.606 165 M HN 0.295 nan 8.290 nan 0.000 0.430 166 I N 5.146 125.744 120.570 0.047 0.000 2.447 166 I HA 0.458 4.578 4.170 -0.083 0.000 0.287 166 I C -2.268 173.828 176.117 -0.036 0.000 1.023 166 I CA -2.350 58.967 61.300 0.028 0.000 1.083 166 I CB 1.703 39.784 38.000 0.134 0.000 1.245 166 I HN 0.397 nan 8.210 nan 0.000 0.434 167 P HA 0.206 nan 4.420 nan 0.000 0.271 167 P C -0.682 176.616 177.300 -0.003 0.000 1.218 167 P CA -0.078 62.878 63.100 -0.239 0.000 0.780 167 P CB 1.618 32.854 31.700 -0.773 0.000 0.901 168 V N 4.146 124.116 119.914 0.094 0.000 2.656 168 V HA 0.377 4.447 4.120 -0.083 0.000 0.307 168 V C 0.627 176.800 176.094 0.132 0.000 1.051 168 V CA -0.830 61.520 62.300 0.085 0.000 0.893 168 V CB 1.870 33.564 31.823 -0.215 0.000 0.999 168 V HN 0.475 nan 8.190 nan 0.000 0.426 169 R N 2.638 123.178 120.500 0.067 0.000 2.349 169 R HA 0.448 4.738 4.340 -0.083 0.000 0.299 169 R C -0.446 175.872 176.300 0.030 0.000 1.027 169 R CA -0.657 55.424 56.100 -0.032 0.000 0.958 169 R CB 1.026 31.244 30.300 -0.136 0.000 1.047 169 R HN 0.893 nan 8.270 nan 0.000 0.468 170 D N 1.209 121.644 120.400 0.059 0.000 2.475 170 D HA 0.004 4.594 4.640 -0.083 0.000 0.286 170 D C 0.566 176.961 176.300 0.158 0.000 1.205 170 D CA -0.423 53.709 54.000 0.220 0.000 1.092 170 D CB 0.295 41.234 40.800 0.232 0.000 1.147 170 D HN 0.263 nan 8.370 nan 0.000 0.575 171 E N -0.868 119.427 120.200 0.158 0.000 2.333 171 E HA -0.107 4.193 4.350 -0.083 0.000 0.198 171 E C 1.868 178.495 176.600 0.044 0.000 1.007 171 E CA 1.452 57.907 56.400 0.092 0.000 0.845 171 E CB -0.631 29.117 29.700 0.080 0.000 0.766 171 E HN 0.728 nan 8.360 nan 0.000 0.507 172 T N -3.093 111.478 114.554 0.029 0.000 3.055 172 T HA 0.132 4.432 4.350 -0.083 0.000 0.265 172 T C 1.609 176.294 174.700 -0.025 0.000 1.111 172 T CA 1.021 63.119 62.100 -0.002 0.000 1.118 172 T CB 0.140 69.000 68.868 -0.014 0.000 0.909 172 T HN 0.236 nan 8.240 nan 0.000 0.501 173 G N 0.678 109.459 108.800 -0.032 0.000 2.176 173 G HA2 -0.208 3.702 3.960 -0.083 0.000 0.253 173 G HA3 -0.208 3.702 3.960 -0.083 0.000 0.253 173 G C -0.190 174.616 174.900 -0.156 0.000 0.979 173 G CA 0.151 45.206 45.100 -0.075 0.000 0.641 173 G HN 0.659 nan 8.290 nan 0.000 0.530 174 E N -0.673 119.444 120.200 -0.138 0.000 2.227 174 E HA 0.536 4.836 4.350 -0.083 0.000 0.268 174 E C -0.597 175.897 176.600 -0.176 0.000 0.990 174 E CA -1.120 55.168 56.400 -0.186 0.000 0.856 174 E CB 0.885 30.527 29.700 -0.095 0.000 1.159 174 E HN 0.172 nan 8.360 nan 0.000 0.401 175 Y N 1.376 121.638 120.300 -0.063 0.000 2.569 175 Y HA 0.003 4.510 4.550 -0.071 0.000 0.332 175 Y C 1.310 177.121 175.900 -0.149 0.000 1.120 175 Y CA 0.426 58.471 58.100 -0.090 0.000 1.416 175 Y CB 0.290 38.708 38.460 -0.069 0.000 1.210 175 Y HN 0.476 nan 8.280 nan 0.000 0.528 176 R N 1.544 122.002 120.500 -0.070 0.000 2.383 176 R HA 0.250 4.540 4.340 -0.083 0.000 0.205 176 R C -1.164 174.805 176.300 -0.551 0.000 0.875 176 R CA 0.414 56.295 56.100 -0.365 0.000 1.039 176 R CB 0.237 30.205 30.300 -0.552 0.000 1.267 176 R HN 0.592 nan 8.270 nan 0.000 0.635 177 Y N -1.334 118.920 120.300 -0.078 0.000 2.662 177 Y HA 0.639 5.130 4.550 -0.098 0.000 0.335 177 Y C -0.446 175.368 175.900 -0.142 0.000 1.066 177 Y CA -1.152 56.868 58.100 -0.132 0.000 1.116 177 Y CB 2.162 40.488 38.460 -0.224 0.000 1.308 177 Y HN -0.134 nan 8.280 nan 0.000 0.502 178 S N 1.528 117.254 115.700 0.043 0.000 2.557 178 S HA 0.553 4.973 4.470 -0.083 0.000 0.291 178 S C -1.319 173.227 174.600 -0.090 0.000 1.116 178 S CA -0.706 57.464 58.200 -0.049 0.000 0.992 178 S CB 0.697 63.854 63.200 -0.071 0.000 1.028 178 S HN 0.657 nan 8.310 nan 0.000 0.484 179 M N 4.906 124.438 119.600 -0.114 0.000 2.180 179 M HA 0.649 5.079 4.480 -0.083 0.000 0.350 179 M C -0.010 176.103 176.300 -0.312 0.000 1.125 179 M CA -0.286 54.873 55.300 -0.235 0.000 1.031 179 M CB 0.930 33.397 32.600 -0.222 0.000 1.623 179 M HN 0.751 nan 8.290 nan 0.000 0.451 180 G N 4.202 112.753 108.800 -0.413 0.000 2.416 180 G HA2 0.691 4.601 3.960 -0.083 0.000 0.329 180 G HA3 0.691 4.601 3.960 -0.083 0.000 0.329 180 G C -1.729 172.859 174.900 -0.520 0.000 1.173 180 G CA -0.461 44.443 45.100 -0.326 0.000 0.929 180 G HN 0.656 nan 8.290 nan 0.000 0.475 181 F N 0.272 120.192 119.950 -0.051 0.000 2.467 181 F HA 0.501 4.985 4.527 -0.071 0.000 0.336 181 F C 0.205 175.995 175.800 -0.016 0.000 1.123 181 F CA -0.768 57.221 58.000 -0.018 0.000 0.964 181 F CB 2.679 41.654 39.000 -0.041 0.000 1.136 181 F HN 0.219 nan 8.300 nan 0.000 0.447 182 Q N 1.972 121.903 119.800 0.218 0.000 2.301 182 Q HA 0.680 4.970 4.340 -0.083 0.000 0.267 182 Q C -1.163 174.965 176.000 0.214 0.000 1.035 182 Q CA -0.617 55.311 55.803 0.208 0.000 0.856 182 Q CB 2.435 31.351 28.738 0.297 0.000 1.337 182 Q HN 0.729 nan 8.270 nan 0.000 0.450 183 C N 1.512 120.949 119.300 0.228 0.000 2.607 183 C HA 0.461 4.871 4.460 -0.083 0.000 0.350 183 C C -0.310 174.826 174.990 0.243 0.000 1.101 183 C CA -0.392 58.768 59.018 0.236 0.000 1.282 183 C CB 0.674 28.617 27.740 0.338 0.000 1.825 183 C HN 1.007 nan 8.230 nan 0.000 0.460 184 E N 0.000 120.281 120.200 0.135 0.000 2.725 184 E HA 0.000 4.300 4.350 -0.083 0.000 0.291 184 E CA 0.000 56.470 56.400 0.116 0.000 0.976 184 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440