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 3n9d_1_A DATA FIRST_RESID 34 DATA SEQUENCE LLRYCVQKHD ASRLHYDFRL ELDGTLKSWA VPKGPCLDPA VKRLAVQVED DATA SEQUENCE HPLDYADFEG SIPQGHXXAG DVIVWDRGAW TPLDDPREGL EKGHLSFALD DATA SEQUENCE GEKLSGRWHL IRTNLRGKQS QWFLVKAKDG EARSLDRFDV LKERPDSVLS 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.858 176.870 -0.019 0.000 1.165 34 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 34 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 35 L N 2.491 123.673 121.223 -0.068 0.000 2.281 35 L HA 0.398 4.736 4.340 -0.002 0.000 0.285 35 L C 0.470 177.436 176.870 0.159 0.000 1.074 35 L CA -0.079 54.740 54.840 -0.034 0.000 0.817 35 L CB 1.082 42.951 42.059 -0.317 0.000 1.168 35 L HN 0.187 nan 8.230 nan 0.000 0.434 36 R N 3.742 124.371 120.500 0.213 0.000 2.441 36 R HA 0.314 4.652 4.340 -0.002 0.000 0.284 36 R C -1.272 175.228 176.300 0.334 0.000 1.070 36 R CA -0.322 55.904 56.100 0.209 0.000 1.047 36 R CB 0.808 31.160 30.300 0.087 0.000 1.016 36 R HN 0.545 nan 8.270 nan 0.000 0.477 37 Y N 2.451 122.826 120.300 0.125 0.000 2.576 37 Y HA 0.650 5.198 4.550 -0.002 0.000 0.346 37 Y C -1.184 174.652 175.900 -0.108 0.000 1.018 37 Y CA -1.422 56.637 58.100 -0.069 0.000 1.050 37 Y CB 1.246 39.614 38.460 -0.154 0.000 1.280 37 Y HN 0.840 nan 8.280 nan 0.000 0.474 38 C N 2.373 121.544 119.300 -0.215 0.000 3.171 38 C HA 0.871 5.329 4.460 -0.002 0.000 0.336 38 C C -1.898 173.046 174.990 -0.076 0.000 1.198 38 C CA -0.737 58.133 59.018 -0.246 0.000 1.319 38 C CB 1.157 28.801 27.740 -0.160 0.000 1.682 38 C HN 0.947 nan 8.230 nan 0.000 0.497 39 V N 4.041 123.991 119.914 0.060 0.000 2.444 39 V HA 0.507 4.625 4.120 -0.002 0.000 0.294 39 V C -0.308 175.941 176.094 0.257 0.000 1.022 39 V CA -0.026 62.402 62.300 0.214 0.000 0.850 39 V CB 1.445 33.533 31.823 0.442 0.000 0.992 39 V HN 0.946 nan 8.190 nan 0.000 0.426 40 Q N 3.024 122.933 119.800 0.181 0.000 2.293 40 Q HA 0.439 4.777 4.340 -0.002 0.000 0.261 40 Q C -0.445 175.591 176.000 0.059 0.000 0.960 40 Q CA -0.593 55.280 55.803 0.118 0.000 0.882 40 Q CB 2.500 31.260 28.738 0.038 0.000 1.275 40 Q HN 0.589 nan 8.270 nan 0.000 0.445 41 K N 2.695 123.092 120.400 -0.004 0.000 2.263 41 K HA 0.109 4.427 4.320 -0.002 0.000 0.282 41 K C -1.187 175.269 176.600 -0.239 0.000 1.089 41 K CA -0.178 55.917 56.287 -0.320 0.000 0.907 41 K CB 0.372 32.717 32.500 -0.259 0.000 1.148 41 K HN 0.645 nan 8.250 nan 0.000 0.470 42 H N 3.511 122.278 119.070 -0.505 0.000 2.685 42 H HA 0.065 4.620 4.556 -0.002 0.000 0.286 42 H C -0.822 174.254 175.328 -0.419 0.000 1.102 42 H CA -0.786 55.005 56.048 -0.428 0.000 1.254 42 H CB 0.824 30.271 29.762 -0.523 0.000 1.397 42 H HN 0.606 nan 8.280 nan 0.000 0.473 43 D N 4.714 125.126 120.400 0.021 0.000 2.688 43 D HA 0.156 4.795 4.640 -0.002 0.000 0.228 43 D C 0.077 176.374 176.300 -0.006 0.000 1.116 43 D CA -0.003 53.974 54.000 -0.039 0.000 1.023 43 D CB -0.537 40.255 40.800 -0.013 0.000 1.100 43 D HN 0.634 nan 8.370 nan 0.000 0.487 44 A N 0.613 123.344 122.820 -0.148 0.000 2.529 44 A HA 0.398 4.717 4.320 -0.002 0.000 0.269 44 A C 1.832 179.386 177.584 -0.051 0.000 1.509 44 A CA 0.311 52.260 52.037 -0.147 0.000 0.857 44 A CB -0.159 18.636 19.000 -0.341 0.000 1.531 44 A HN 0.395 nan 8.150 nan 0.000 0.541 45 S N -0.284 115.393 115.700 -0.039 0.000 2.372 45 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 45 S C 0.792 175.386 174.600 -0.010 0.000 1.044 45 S CA 1.186 59.374 58.200 -0.019 0.000 1.050 45 S CB -0.363 62.824 63.200 -0.023 0.000 0.901 45 S HN 0.559 nan 8.310 nan 0.000 0.447 46 R N 1.327 121.825 120.500 -0.003 0.000 2.310 46 R HA 0.487 4.825 4.340 -0.002 0.000 0.324 46 R C -0.731 175.620 176.300 0.086 0.000 0.955 46 R CA -0.937 55.177 56.100 0.023 0.000 0.830 46 R CB 1.113 31.415 30.300 0.003 0.000 1.154 46 R HN 0.354 nan 8.270 nan 0.000 0.458 47 L N 5.395 126.639 121.223 0.035 0.000 2.514 47 L HA 0.013 4.351 4.340 -0.002 0.000 0.280 47 L C 0.264 177.171 176.870 0.062 0.000 1.223 47 L CA 0.996 55.823 54.840 -0.021 0.000 0.864 47 L CB 0.059 42.087 42.059 -0.052 0.000 1.118 47 L HN 0.711 nan 8.230 nan 0.000 0.494 48 H N 2.118 121.090 119.070 -0.163 0.000 2.950 48 H HA 0.298 4.853 4.556 -0.002 0.000 0.307 48 H C -1.888 173.311 175.328 -0.216 0.000 1.403 48 H CA -0.911 55.086 56.048 -0.084 0.000 1.145 48 H CB 0.310 30.061 29.762 -0.017 0.000 1.844 48 H HN 0.476 nan 8.280 nan 0.000 0.515 49 Y N 0.311 120.639 120.300 0.046 0.000 2.393 49 Y HA 0.305 4.853 4.550 -0.002 0.000 0.341 49 Y C -0.187 175.803 175.900 0.150 0.000 0.988 49 Y CA -0.655 57.438 58.100 -0.013 0.000 1.078 49 Y CB 1.656 40.046 38.460 -0.116 0.000 1.203 49 Y HN 0.472 nan 8.280 nan 0.000 0.453 50 D N 3.405 123.958 120.400 0.255 0.000 2.329 50 D HA 0.135 4.774 4.640 -0.002 0.000 0.232 50 D C -1.231 175.220 176.300 0.252 0.000 1.088 50 D CA -0.136 54.013 54.000 0.249 0.000 0.835 50 D CB 1.031 41.926 40.800 0.159 0.000 1.078 50 D HN 0.365 nan 8.370 nan 0.000 0.495 51 F N 3.692 123.720 119.950 0.130 0.000 2.361 51 F HA 0.324 4.850 4.527 -0.002 0.000 0.364 51 F C 0.045 175.914 175.800 0.114 0.000 1.120 51 F CA -0.635 57.420 58.000 0.091 0.000 1.102 51 F CB 0.495 39.504 39.000 0.014 0.000 1.183 51 F HN 0.037 nan 8.300 nan 0.000 0.476 52 R N 7.134 127.474 120.500 -0.267 0.000 2.599 52 R HA 0.692 5.031 4.340 -0.002 0.000 0.295 52 R C -1.625 174.466 176.300 -0.349 0.000 0.963 52 R CA -1.046 54.954 56.100 -0.166 0.000 0.883 52 R CB 2.232 32.484 30.300 -0.080 0.000 1.171 52 R HN 0.632 nan 8.270 nan 0.000 0.450 53 L N 1.712 122.759 121.223 -0.292 0.000 2.406 53 L HA 0.375 4.713 4.340 -0.002 0.000 0.272 53 L C -0.025 176.787 176.870 -0.096 0.000 0.980 53 L CA -0.746 53.755 54.840 -0.566 0.000 0.831 53 L CB 2.180 43.467 42.059 -1.288 0.000 1.253 53 L HN 0.618 nan 8.230 nan 0.000 0.406 54 E N 3.578 123.925 120.200 0.245 0.000 2.376 54 E HA 0.377 4.726 4.350 -0.002 0.000 0.266 54 E C -1.460 175.401 176.600 0.434 0.000 1.009 54 E CA -0.291 56.297 56.400 0.312 0.000 0.902 54 E CB 1.092 30.961 29.700 0.281 0.000 0.972 54 E HN 0.407 nan 8.360 nan 0.000 0.439 55 L N 4.578 125.947 121.223 0.245 0.000 2.611 55 L HA 0.203 4.542 4.340 -0.002 0.000 0.260 55 L C -1.404 175.536 176.870 0.116 0.000 0.924 55 L CA -0.217 54.754 54.840 0.219 0.000 0.901 55 L CB 1.895 44.115 42.059 0.267 0.000 1.369 55 L HN 0.681 nan 8.230 nan 0.000 0.415 56 D N 4.340 124.792 120.400 0.087 0.000 2.708 56 D HA -0.169 4.469 4.640 -0.002 0.000 0.236 56 D C 1.070 177.397 176.300 0.044 0.000 1.146 56 D CA 1.916 55.949 54.000 0.055 0.000 0.662 56 D CB -0.966 39.863 40.800 0.049 0.000 1.059 56 D HN 1.386 nan 8.370 nan 0.000 0.428 57 G N -1.425 107.404 108.800 0.050 0.000 2.143 57 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.248 57 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.248 57 G C 0.378 175.300 174.900 0.036 0.000 0.991 57 G CA 0.975 46.099 45.100 0.039 0.000 0.689 57 G HN 0.815 nan 8.290 nan 0.000 0.522 58 T N -0.966 113.615 114.554 0.044 0.000 2.841 58 T HA 0.647 4.995 4.350 -0.002 0.000 0.296 58 T C -0.765 173.961 174.700 0.043 0.000 1.166 58 T CA -0.684 61.435 62.100 0.031 0.000 1.007 58 T CB 1.166 70.035 68.868 0.002 0.000 1.253 58 T HN 0.536 nan 8.240 nan 0.000 0.511 59 L N 3.701 124.943 121.223 0.032 0.000 2.262 59 L HA 0.480 4.819 4.340 -0.002 0.000 0.288 59 L C 0.084 176.922 176.870 -0.054 0.000 1.035 59 L CA -1.079 53.772 54.840 0.018 0.000 0.820 59 L CB 1.049 43.137 42.059 0.048 0.000 1.204 59 L HN 0.402 nan 8.230 nan 0.000 0.424 60 K N 2.640 122.980 120.400 -0.100 0.000 2.416 60 K HA 0.280 4.599 4.320 -0.002 0.000 0.283 60 K C -0.348 176.035 176.600 -0.362 0.000 1.037 60 K CA 0.009 56.117 56.287 -0.297 0.000 0.995 60 K CB 1.076 33.437 32.500 -0.231 0.000 0.938 60 K HN 0.416 nan 8.250 nan 0.000 0.475 61 S N 2.993 118.325 115.700 -0.613 0.000 2.532 61 S HA 0.535 5.003 4.470 -0.002 0.000 0.299 61 S C -0.905 173.389 174.600 -0.511 0.000 1.105 61 S CA -0.933 57.075 58.200 -0.319 0.000 1.018 61 S CB 1.299 64.389 63.200 -0.183 0.000 1.021 61 S HN 0.422 nan 8.310 nan 0.000 0.483 62 W N 1.341 122.602 121.300 -0.065 0.000 2.702 62 W HA 0.599 5.257 4.660 -0.002 0.000 0.331 62 W C -0.283 176.243 176.519 0.012 0.000 1.049 62 W CA -1.169 56.130 57.345 -0.077 0.000 1.230 62 W CB 1.879 31.247 29.460 -0.153 0.000 1.408 62 W HN 0.700 nan 8.180 nan 0.000 0.492 63 A N 2.743 125.671 122.820 0.180 0.000 2.310 63 A HA 0.531 4.850 4.320 -0.002 0.000 0.300 63 A C -0.535 177.139 177.584 0.149 0.000 1.269 63 A CA -0.369 51.763 52.037 0.157 0.000 0.909 63 A CB 0.361 19.353 19.000 -0.013 0.000 1.144 63 A HN 0.355 nan 8.150 nan 0.000 0.540 64 V N 6.418 126.458 119.914 0.210 0.000 2.277 64 V HA 0.188 4.307 4.120 -0.002 0.000 0.269 64 V C -1.718 174.502 176.094 0.209 0.000 1.036 64 V CA -1.017 61.371 62.300 0.146 0.000 0.821 64 V CB 1.073 32.946 31.823 0.083 0.000 1.052 64 V HN 0.731 nan 8.190 nan 0.000 0.462 65 P HA -0.128 nan 4.420 nan 0.000 0.216 65 P C 1.067 178.484 177.300 0.194 0.000 1.153 65 P CA 1.417 64.618 63.100 0.169 0.000 0.858 65 P CB 0.233 31.980 31.700 0.078 0.000 0.789 66 K N -1.318 119.163 120.400 0.136 0.000 2.372 66 K HA 0.345 4.663 4.320 -0.002 0.000 0.200 66 K C 0.705 177.305 176.600 -0.000 0.000 1.022 66 K CA 0.212 56.559 56.287 0.098 0.000 1.125 66 K CB 0.198 32.735 32.500 0.062 0.000 0.855 66 K HN 0.134 nan 8.250 nan 0.000 0.524 67 G N 3.326 112.107 108.800 -0.032 0.000 2.819 67 G HA2 -0.193 3.765 3.960 -0.002 0.000 0.682 67 G HA3 -0.193 3.765 3.960 -0.002 0.000 0.682 67 G C -2.823 171.865 174.900 -0.354 0.000 1.481 67 G CA -1.093 43.682 45.100 -0.542 0.000 0.904 67 G HN -0.033 nan 8.290 nan 0.000 0.563 68 P HA 0.434 nan 4.420 nan 0.000 0.272 68 P C -0.102 177.213 177.300 0.025 0.000 1.230 68 P CA -0.149 62.868 63.100 -0.138 0.000 0.788 68 P CB 1.423 33.030 31.700 -0.155 0.000 0.949 69 C N 3.110 122.554 119.300 0.239 0.000 2.609 69 C HA 0.377 4.835 4.460 -0.002 0.000 0.313 69 C C 1.575 176.718 174.990 0.256 0.000 1.175 69 C CA -0.547 58.598 59.018 0.211 0.000 1.434 69 C CB -0.124 27.683 27.740 0.112 0.000 2.005 69 C HN 0.559 nan 8.230 nan 0.000 0.471 70 L N 2.329 123.670 121.223 0.196 0.000 2.599 70 L HA 0.152 4.491 4.340 -0.002 0.000 0.230 70 L C 0.706 177.538 176.870 -0.062 0.000 1.141 70 L CA 0.626 55.488 54.840 0.036 0.000 0.877 70 L CB -0.316 41.826 42.059 0.139 0.000 1.009 70 L HN 0.676 nan 8.230 nan 0.000 0.447 71 D N 0.928 121.327 120.400 -0.002 0.000 2.365 71 D HA 0.108 4.746 4.640 -0.002 0.000 0.237 71 D C -1.650 174.617 176.300 -0.056 0.000 1.190 71 D CA -2.090 51.898 54.000 -0.021 0.000 0.867 71 D CB 1.629 42.439 40.800 0.017 0.000 1.050 71 D HN -0.100 nan 8.370 nan 0.000 0.491 72 P HA -0.108 nan 4.420 nan 0.000 0.220 72 P C 0.739 178.006 177.300 -0.056 0.000 1.144 72 P CA 0.903 63.943 63.100 -0.100 0.000 0.800 72 P CB 0.286 31.923 31.700 -0.106 0.000 0.772 73 A N -1.298 121.497 122.820 -0.041 0.000 2.123 73 A HA 0.071 4.389 4.320 -0.002 0.000 0.214 73 A C 0.976 178.547 177.584 -0.023 0.000 1.152 73 A CA 0.460 52.478 52.037 -0.033 0.000 0.728 73 A CB -0.515 18.469 19.000 -0.028 0.000 0.814 73 A HN 0.033 nan 8.150 nan 0.000 0.464 74 V N 1.315 121.224 119.914 -0.008 0.000 2.465 74 V HA 0.206 4.325 4.120 -0.002 0.000 0.279 74 V C -0.147 175.965 176.094 0.030 0.000 1.045 74 V CA -0.391 61.916 62.300 0.012 0.000 0.938 74 V CB 1.288 33.128 31.823 0.029 0.000 0.986 74 V HN 0.349 nan 8.190 nan 0.000 0.467 75 K N 5.302 125.719 120.400 0.029 0.000 2.265 75 K HA 0.567 4.885 4.320 -0.002 0.000 0.267 75 K C -0.631 176.071 176.600 0.169 0.000 0.994 75 K CA -0.813 55.517 56.287 0.072 0.000 0.860 75 K CB 1.560 34.023 32.500 -0.062 0.000 1.099 75 K HN 0.429 nan 8.250 nan 0.000 0.448 76 R N 2.287 122.921 120.500 0.223 0.000 2.460 76 R HA 0.286 4.624 4.340 -0.002 0.000 0.303 76 R C -0.382 176.072 176.300 0.256 0.000 0.968 76 R CA -1.246 54.973 56.100 0.199 0.000 0.889 76 R CB 1.079 31.432 30.300 0.088 0.000 1.123 76 R HN 0.442 nan 8.270 nan 0.000 0.455 77 L N 2.077 123.413 121.223 0.188 0.000 2.499 77 L HA 0.222 4.561 4.340 -0.002 0.000 0.273 77 L C -0.418 176.396 176.870 -0.094 0.000 1.195 77 L CA 0.447 55.241 54.840 -0.077 0.000 0.882 77 L CB 0.619 42.663 42.059 -0.024 0.000 1.133 77 L HN 0.765 nan 8.230 nan 0.000 0.483 78 A N 5.598 128.313 122.820 -0.176 0.000 2.605 78 A HA 0.567 4.885 4.320 -0.002 0.000 0.293 78 A C -0.963 176.719 177.584 0.162 0.000 1.216 78 A CA -0.574 51.464 52.037 0.002 0.000 0.742 78 A CB 0.666 19.610 19.000 -0.093 0.000 1.170 78 A HN 0.455 nan 8.150 nan 0.000 0.443 79 V N 3.402 123.390 119.914 0.123 0.000 2.405 79 V HA 0.098 4.217 4.120 -0.002 0.000 0.264 79 V C 0.865 177.022 176.094 0.105 0.000 1.048 79 V CA -0.052 62.323 62.300 0.125 0.000 0.966 79 V CB 0.788 32.623 31.823 0.021 0.000 1.015 79 V HN 0.958 nan 8.190 nan 0.000 0.477 80 Q N 3.857 123.717 119.800 0.099 0.000 2.286 80 Q HA 0.261 4.600 4.340 -0.002 0.000 0.290 80 Q C -0.179 175.668 176.000 -0.256 0.000 1.049 80 Q CA 0.098 55.667 55.803 -0.389 0.000 0.923 80 Q CB 0.897 29.435 28.738 -0.334 0.000 1.183 80 Q HN 0.792 nan 8.270 nan 0.000 0.383 81 V N 0.386 120.096 119.914 -0.341 0.000 3.165 81 V HA 0.541 4.659 4.120 -0.002 0.000 0.307 81 V C -0.592 175.390 176.094 -0.186 0.000 1.281 81 V CA -1.136 61.054 62.300 -0.183 0.000 1.056 81 V CB 1.316 33.084 31.823 -0.092 0.000 1.178 81 V HN 0.738 nan 8.190 nan 0.000 0.475 82 E N 1.281 121.435 120.200 -0.077 0.000 2.384 82 E HA 0.170 4.519 4.350 -0.002 0.000 0.266 82 E C -0.569 176.020 176.600 -0.019 0.000 1.012 82 E CA 0.143 56.495 56.400 -0.080 0.000 0.901 82 E CB 0.076 29.713 29.700 -0.106 0.000 0.967 82 E HN 0.704 nan 8.360 nan 0.000 0.435 83 D N 2.745 123.083 120.400 -0.103 0.000 2.472 83 D HA 0.057 4.696 4.640 -0.002 0.000 0.237 83 D C -0.557 175.700 176.300 -0.071 0.000 1.141 83 D CA 0.730 54.688 54.000 -0.071 0.000 0.875 83 D CB 0.255 40.994 40.800 -0.102 0.000 1.192 83 D HN 0.398 nan 8.370 nan 0.000 0.450 84 H N 0.930 119.919 119.070 -0.135 0.000 2.679 84 H HA 0.395 4.949 4.556 -0.002 0.000 0.367 84 H C -2.066 173.225 175.328 -0.062 0.000 1.162 84 H CA -1.764 54.201 56.048 -0.137 0.000 1.181 84 H CB 1.556 31.225 29.762 -0.154 0.000 1.693 84 H HN 0.183 nan 8.280 nan 0.000 0.538 85 P HA 0.008 nan 4.420 nan 0.000 0.272 85 P C 0.689 178.056 177.300 0.111 0.000 1.223 85 P CA -0.110 63.019 63.100 0.048 0.000 0.784 85 P CB 1.236 32.947 31.700 0.019 0.000 0.923 86 L N 0.771 122.042 121.223 0.080 0.000 2.127 86 L HA -0.165 4.174 4.340 -0.002 0.000 0.211 86 L C 1.799 178.723 176.870 0.090 0.000 1.089 86 L CA 1.559 56.447 54.840 0.081 0.000 0.757 86 L CB -0.823 41.271 42.059 0.059 0.000 0.899 86 L HN 0.368 nan 8.230 nan 0.000 0.434 87 D N -1.027 119.431 120.400 0.096 0.000 2.348 87 D HA -0.168 4.471 4.640 -0.002 0.000 0.216 87 D C 1.808 178.191 176.300 0.139 0.000 0.970 87 D CA 0.810 54.867 54.000 0.094 0.000 0.889 87 D CB 0.145 40.994 40.800 0.081 0.000 0.912 87 D HN 0.351 nan 8.370 nan 0.000 0.524 88 Y N 1.539 121.871 120.300 0.052 0.000 2.509 88 Y HA -0.006 4.542 4.550 -0.003 0.000 0.293 88 Y C 2.180 178.131 175.900 0.084 0.000 1.133 88 Y CA 0.569 58.711 58.100 0.070 0.000 1.283 88 Y CB -0.040 38.454 38.460 0.057 0.000 1.001 88 Y HN -0.073 nan 8.280 nan 0.000 0.555 89 A N -0.437 122.432 122.820 0.082 0.000 2.024 89 A HA -0.167 4.151 4.320 -0.002 0.000 0.220 89 A C 1.523 179.067 177.584 -0.066 0.000 1.164 89 A CA 1.949 53.984 52.037 -0.003 0.000 0.643 89 A CB -0.414 18.586 19.000 0.001 0.000 0.806 89 A HN 0.463 nan 8.150 nan 0.000 0.451 90 D N -1.909 118.459 120.400 -0.053 0.000 2.340 90 D HA 0.155 4.793 4.640 -0.002 0.000 0.217 90 D C -0.317 175.923 176.300 -0.100 0.000 1.081 90 D CA -0.185 53.773 54.000 -0.070 0.000 0.842 90 D CB -0.050 40.726 40.800 -0.041 0.000 0.934 90 D HN 0.429 nan 8.370 nan 0.000 0.511 91 F N 2.417 122.161 119.950 -0.342 0.000 2.438 91 F HA 0.187 4.713 4.527 -0.003 0.000 0.356 91 F C 0.238 175.837 175.800 -0.336 0.000 1.099 91 F CA -0.189 57.566 58.000 -0.409 0.000 1.185 91 F CB 0.613 39.131 39.000 -0.802 0.000 1.115 91 F HN -0.285 nan 8.300 nan 0.000 0.526 92 E N 4.311 123.937 120.200 -0.956 0.000 2.248 92 E HA 0.685 5.033 4.350 -0.002 0.000 0.267 92 E C -0.161 175.769 176.600 -1.116 0.000 0.877 92 E CA -0.795 55.136 56.400 -0.781 0.000 0.759 92 E CB 1.999 31.464 29.700 -0.392 0.000 1.182 92 E HN 0.937 nan 8.360 nan 0.000 0.418 93 G N 1.076 109.461 108.800 -0.692 0.000 2.441 93 G HA2 0.116 4.075 3.960 -0.002 0.000 0.222 93 G HA3 0.116 4.075 3.960 -0.002 0.000 0.222 93 G C -1.301 173.586 174.900 -0.022 0.000 1.254 93 G CA -0.671 44.191 45.100 -0.396 0.000 0.959 93 G HN 0.355 nan 8.290 nan 0.000 0.474 94 S N 0.278 116.072 115.700 0.157 0.000 2.557 94 S HA 0.606 5.075 4.470 -0.002 0.000 0.291 94 S C -0.340 174.400 174.600 0.235 0.000 1.116 94 S CA -0.563 57.740 58.200 0.172 0.000 0.992 94 S CB 1.390 64.652 63.200 0.104 0.000 1.028 94 S HN 0.594 nan 8.310 nan 0.000 0.484 95 I N 5.045 125.747 120.570 0.220 0.000 2.379 95 I HA 0.249 4.418 4.170 -0.002 0.000 0.290 95 I C -2.008 174.222 176.117 0.187 0.000 1.063 95 I CA -2.701 58.726 61.300 0.213 0.000 1.351 95 I CB -0.228 37.937 38.000 0.275 0.000 1.410 95 I HN 0.306 nan 8.210 nan 0.000 0.505 96 P HA 0.035 nan 4.420 nan 0.000 0.265 96 P C -0.109 177.271 177.300 0.132 0.000 1.187 96 P CA 0.096 63.266 63.100 0.117 0.000 0.766 96 P CB 0.218 31.960 31.700 0.070 0.000 0.820 97 Q N 1.428 121.285 119.800 0.095 0.000 2.386 97 Q HA 0.361 4.699 4.340 -0.002 0.000 0.282 97 Q C 1.491 177.549 176.000 0.096 0.000 1.050 97 Q CA 0.353 56.207 55.803 0.085 0.000 0.918 97 Q CB -1.088 27.685 28.738 0.058 0.000 1.266 97 Q HN 0.974 nan 8.270 nan 0.000 0.423 98 G N 0.041 108.897 108.800 0.092 0.000 2.153 98 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.252 98 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.252 98 G C 0.130 175.143 174.900 0.189 0.000 0.994 98 G CA 0.969 46.130 45.100 0.101 0.000 0.698 98 G HN 1.667 nan 8.290 nan 0.000 0.521 103 G N 0.451 109.386 108.800 0.224 0.000 3.182 103 G HA2 0.502 4.460 3.960 -0.002 0.000 0.167 103 G HA3 0.502 4.460 3.960 -0.002 0.000 0.167 103 G C -0.315 174.704 174.900 0.199 0.000 1.537 103 G CA 0.511 45.711 45.100 0.168 0.000 1.046 103 G HN 0.538 nan 8.290 nan 0.000 0.580 104 D N -2.015 118.477 120.400 0.153 0.000 2.423 104 D HA 0.581 5.220 4.640 -0.002 0.000 0.235 104 D C -0.854 175.474 176.300 0.047 0.000 1.011 104 D CA -0.726 53.328 54.000 0.091 0.000 0.963 104 D CB 2.160 42.982 40.800 0.037 0.000 1.349 104 D HN 0.304 nan 8.370 nan 0.000 0.508 105 V N 0.272 120.167 119.914 -0.033 0.000 2.709 105 V HA 0.544 4.662 4.120 -0.002 0.000 0.308 105 V C -0.218 175.815 176.094 -0.102 0.000 1.062 105 V CA -0.811 61.433 62.300 -0.094 0.000 0.901 105 V CB 1.437 33.191 31.823 -0.116 0.000 1.003 105 V HN 0.768 nan 8.190 nan 0.000 0.425 106 I N 1.247 121.776 120.570 -0.069 0.000 2.892 106 I HA 0.740 4.908 4.170 -0.002 0.000 0.306 106 I C -0.809 175.303 176.117 -0.007 0.000 1.078 106 I CA -1.159 60.107 61.300 -0.057 0.000 1.032 106 I CB 2.417 40.410 38.000 -0.010 0.000 1.229 106 I HN 0.243 nan 8.210 nan 0.000 0.435 107 V N 3.828 123.729 119.914 -0.021 0.000 2.356 107 V HA 0.004 4.122 4.120 -0.002 0.000 0.258 107 V C 0.335 176.488 176.094 0.099 0.000 1.065 107 V CA 0.084 62.396 62.300 0.019 0.000 0.935 107 V CB 0.234 32.025 31.823 -0.053 0.000 1.061 107 V HN 0.978 nan 8.190 nan 0.000 0.484 108 W N 4.007 125.316 121.300 0.015 0.000 2.436 108 W HA 0.051 4.710 4.660 -0.002 0.000 0.284 108 W C 0.712 177.271 176.519 0.066 0.000 1.225 108 W CA 1.156 58.547 57.345 0.076 0.000 1.271 108 W CB 0.431 30.010 29.460 0.199 0.000 1.114 108 W HN 0.604 nan 8.180 nan 0.000 0.559 109 D N -1.156 119.343 120.400 0.164 0.000 2.609 109 D HA 0.349 4.988 4.640 -0.002 0.000 0.239 109 D C -1.122 175.113 176.300 -0.107 0.000 1.229 109 D CA -0.739 53.242 54.000 -0.031 0.000 0.808 109 D CB 1.111 41.979 40.800 0.113 0.000 1.448 109 D HN 0.062 nan 8.370 nan 0.000 0.433 110 R N 0.822 121.160 120.500 -0.270 0.000 2.716 110 R HA 0.803 5.142 4.340 -0.002 0.000 0.271 110 R C -0.453 175.456 176.300 -0.652 0.000 1.028 110 R CA -0.672 55.091 56.100 -0.562 0.000 0.883 110 R CB 1.235 31.350 30.300 -0.309 0.000 1.250 110 R HN 0.684 nan 8.270 nan 0.000 0.465 111 G N -0.073 108.243 108.800 -0.805 0.000 2.398 111 G HA2 0.439 4.397 3.960 -0.002 0.000 0.251 111 G HA3 0.439 4.397 3.960 -0.002 0.000 0.251 111 G C -1.828 173.072 174.900 -0.000 0.000 1.277 111 G CA -0.328 44.616 45.100 -0.260 0.000 0.927 111 G HN 0.860 nan 8.290 nan 0.000 0.477 112 A N -0.450 122.592 122.820 0.371 0.000 2.356 112 A HA 0.860 5.178 4.320 -0.002 0.000 0.323 112 A C -0.639 177.282 177.584 0.563 0.000 1.119 112 A CA -0.122 52.161 52.037 0.410 0.000 0.790 112 A CB 1.107 20.216 19.000 0.182 0.000 1.273 112 A HN 1.842 nan 8.150 nan 0.000 0.452 113 W N 0.735 122.167 121.300 0.220 0.000 2.781 113 W HA 0.749 5.408 4.660 -0.003 0.000 0.345 113 W C -1.829 174.749 176.519 0.097 0.000 1.085 113 W CA -0.891 56.516 57.345 0.102 0.000 1.198 113 W CB 0.942 30.392 29.460 -0.016 0.000 1.423 113 W HN 0.532 nan 8.180 nan 0.000 0.532 114 T N 4.762 119.341 114.554 0.040 0.000 2.890 114 T HA 0.332 4.680 4.350 -0.002 0.000 0.295 114 T C -2.684 172.011 174.700 -0.009 0.000 0.993 114 T CA -1.148 60.840 62.100 -0.187 0.000 0.979 114 T CB 2.046 70.884 68.868 -0.051 0.000 0.967 114 T HN 0.115 nan 8.240 nan 0.000 0.441 115 P HA 0.287 nan 4.420 nan 0.000 0.281 115 P C 0.371 177.714 177.300 0.072 0.000 1.252 115 P CA -0.444 62.712 63.100 0.092 0.000 0.778 115 P CB 1.136 32.829 31.700 -0.012 0.000 0.895 116 L N 0.886 122.187 121.223 0.129 0.000 2.341 116 L HA 0.153 4.491 4.340 -0.002 0.000 0.214 116 L C 0.685 177.602 176.870 0.078 0.000 1.115 116 L CA 0.968 55.856 54.840 0.080 0.000 0.820 116 L CB -0.265 41.838 42.059 0.074 0.000 0.944 116 L HN 0.300 nan 8.230 nan 0.000 0.452 117 D N -1.043 119.416 120.400 0.099 0.000 2.547 117 D HA 0.097 4.735 4.640 -0.002 0.000 0.231 117 D C -0.891 175.466 176.300 0.096 0.000 1.099 117 D CA -0.589 53.467 54.000 0.093 0.000 0.901 117 D CB 1.706 42.570 40.800 0.108 0.000 1.478 117 D HN -0.173 nan 8.370 nan 0.000 0.471 118 D N 1.992 122.443 120.400 0.085 0.000 2.661 118 D HA -0.067 4.571 4.640 -0.002 0.000 0.244 118 D C -1.290 175.081 176.300 0.118 0.000 1.196 118 D CA -0.693 53.358 54.000 0.084 0.000 0.881 118 D CB 0.997 41.844 40.800 0.078 0.000 1.141 118 D HN 0.031 nan 8.370 nan 0.000 0.530 119 P HA -0.130 nan 4.420 nan 0.000 0.216 119 P C 1.326 178.738 177.300 0.186 0.000 1.153 119 P CA 0.878 64.100 63.100 0.203 0.000 0.844 119 P CB 0.350 32.197 31.700 0.246 0.000 0.787 120 R N -0.049 120.537 120.500 0.144 0.000 2.073 120 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 120 R C 2.432 178.813 176.300 0.136 0.000 1.134 120 R CA 1.507 57.685 56.100 0.130 0.000 0.952 120 R CB -0.660 29.698 30.300 0.096 0.000 0.850 120 R HN 0.147 nan 8.270 nan 0.000 0.433 121 E N -0.118 120.157 120.200 0.125 0.000 2.274 121 E HA -0.056 4.293 4.350 -0.002 0.000 0.194 121 E C 1.794 178.490 176.600 0.161 0.000 0.996 121 E CA 1.084 57.559 56.400 0.126 0.000 0.840 121 E CB -0.183 29.580 29.700 0.105 0.000 0.772 121 E HN 0.397 nan 8.360 nan 0.000 0.491 122 G N 0.454 109.362 108.800 0.180 0.000 2.414 122 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.215 122 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.215 122 G C 1.490 176.576 174.900 0.310 0.000 1.188 122 G CA 0.749 45.980 45.100 0.218 0.000 0.783 122 G HN 0.277 nan 8.290 nan 0.000 0.537 123 L N 0.287 121.700 121.223 0.317 0.000 2.083 123 L HA -0.062 4.276 4.340 -0.002 0.000 0.209 123 L C 2.754 179.873 176.870 0.415 0.000 1.083 123 L CA 1.554 56.658 54.840 0.439 0.000 0.752 123 L CB -0.356 41.878 42.059 0.291 0.000 0.899 123 L HN 0.391 nan 8.230 nan 0.000 0.433 124 E N 1.337 121.694 120.200 0.261 0.000 2.047 124 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 124 E C 2.113 178.812 176.600 0.165 0.000 0.987 124 E CA 1.434 57.948 56.400 0.191 0.000 0.799 124 E CB 0.091 29.874 29.700 0.138 0.000 0.752 124 E HN 0.542 nan 8.360 nan 0.000 0.449 125 K N -0.991 119.510 120.400 0.168 0.000 2.366 125 K HA 0.077 4.396 4.320 -0.002 0.000 0.198 125 K C 1.012 177.679 176.600 0.111 0.000 1.044 125 K CA 0.896 57.260 56.287 0.129 0.000 0.973 125 K CB 0.307 32.889 32.500 0.137 0.000 0.767 125 K HN 0.216 nan 8.250 nan 0.000 0.475 126 G N 1.607 110.511 108.800 0.174 0.000 2.167 126 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.194 126 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.194 126 G C -0.758 174.252 174.900 0.182 0.000 1.027 126 G CA 0.116 45.209 45.100 -0.012 0.000 0.717 126 G HN 0.692 nan 8.290 nan 0.000 0.501 127 H N -0.755 118.493 119.070 0.296 0.000 3.149 127 H HA 0.483 5.037 4.556 -0.002 0.000 0.334 127 H C -1.324 174.235 175.328 0.385 0.000 1.000 127 H CA -0.788 55.461 56.048 0.335 0.000 1.415 127 H CB 1.112 30.995 29.762 0.202 0.000 1.819 127 H HN 0.146 nan 8.280 nan 0.000 0.486 128 L N 4.219 125.498 121.223 0.093 0.000 2.305 128 L HA 0.250 4.588 4.340 -0.002 0.000 0.284 128 L C 0.183 177.098 176.870 0.075 0.000 1.013 128 L CA -0.558 54.322 54.840 0.067 0.000 0.819 128 L CB 1.776 43.924 42.059 0.147 0.000 1.227 128 L HN 0.451 nan 8.230 nan 0.000 0.417 129 S N 4.649 120.337 115.700 -0.021 0.000 2.422 129 S HA 0.754 5.223 4.470 -0.002 0.000 0.308 129 S C -0.724 174.019 174.600 0.237 0.000 1.097 129 S CA -0.472 57.747 58.200 0.031 0.000 1.099 129 S CB 0.186 63.424 63.200 0.063 0.000 0.976 129 S HN 0.391 nan 8.310 nan 0.000 0.471 130 F N 1.973 121.943 119.950 0.035 0.000 2.686 130 F HA 0.890 5.416 4.527 -0.002 0.000 0.311 130 F C -0.691 175.217 175.800 0.180 0.000 1.128 130 F CA -1.369 56.740 58.000 0.181 0.000 0.946 130 F CB 0.845 40.096 39.000 0.418 0.000 1.336 130 F HN 0.583 nan 8.300 nan 0.000 0.457 131 A N 2.207 125.220 122.820 0.321 0.000 2.325 131 A HA 0.868 5.187 4.320 -0.002 0.000 0.333 131 A C -1.381 176.418 177.584 0.358 0.000 1.155 131 A CA -0.881 51.293 52.037 0.228 0.000 0.814 131 A CB 1.163 20.243 19.000 0.134 0.000 1.206 131 A HN 0.837 nan 8.150 nan 0.000 0.482 132 L N 1.036 122.430 121.223 0.286 0.000 2.334 132 L HA 0.503 4.841 4.340 -0.002 0.000 0.276 132 L C -0.936 176.043 176.870 0.183 0.000 1.014 132 L CA -0.658 54.259 54.840 0.128 0.000 0.815 132 L CB 2.048 44.049 42.059 -0.097 0.000 1.268 132 L HN 0.705 nan 8.230 nan 0.000 0.428 133 D N 1.802 122.352 120.400 0.250 0.000 2.378 133 D HA 0.534 5.173 4.640 -0.002 0.000 0.265 133 D C -0.274 176.244 176.300 0.363 0.000 1.229 133 D CA -0.024 54.131 54.000 0.259 0.000 0.914 133 D CB 1.228 42.141 40.800 0.188 0.000 1.140 133 D HN 0.649 nan 8.370 nan 0.000 0.516 134 G N 1.319 110.336 108.800 0.361 0.000 3.166 134 G HA2 0.282 4.240 3.960 -0.002 0.000 0.267 134 G HA3 0.282 4.240 3.960 -0.002 0.000 0.267 134 G C 0.466 175.457 174.900 0.153 0.000 1.256 134 G CA -0.327 44.951 45.100 0.296 0.000 0.859 134 G HN 0.194 nan 8.290 nan 0.000 0.590 135 E N -0.296 119.946 120.200 0.071 0.000 2.028 135 E HA 0.044 4.392 4.350 -0.002 0.000 0.190 135 E C 2.091 178.699 176.600 0.012 0.000 0.984 135 E CA 1.696 58.097 56.400 0.003 0.000 0.800 135 E CB 0.025 29.677 29.700 -0.079 0.000 0.758 135 E HN 0.449 nan 8.360 nan 0.000 0.448 136 K N -0.667 119.734 120.400 0.001 0.000 2.225 136 K HA 0.262 4.581 4.320 -0.002 0.000 0.204 136 K C 0.280 177.002 176.600 0.204 0.000 1.047 136 K CA 0.079 56.376 56.287 0.017 0.000 0.970 136 K CB 0.198 32.530 32.500 -0.281 0.000 0.939 136 K HN 0.042 nan 8.250 nan 0.000 0.472 137 L N 1.928 123.331 121.223 0.299 0.000 2.305 137 L HA 0.225 4.563 4.340 -0.002 0.000 0.281 137 L C -0.216 176.874 176.870 0.365 0.000 1.085 137 L CA -0.292 54.797 54.840 0.416 0.000 0.813 137 L CB 1.423 43.689 42.059 0.346 0.000 1.157 137 L HN 0.063 nan 8.230 nan 0.000 0.436 138 S N 0.662 116.601 115.700 0.398 0.000 2.638 138 S HA 0.884 5.352 4.470 -0.002 0.000 0.274 138 S C -0.101 174.649 174.600 0.249 0.000 1.157 138 S CA 0.012 58.386 58.200 0.289 0.000 0.826 138 S CB 2.049 65.347 63.200 0.164 0.000 1.139 138 S HN 1.112 nan 8.310 nan 0.000 0.474 139 G N 1.410 110.296 108.800 0.143 0.000 2.698 139 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.225 139 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.225 139 G C -1.161 173.725 174.900 -0.024 0.000 1.345 139 G CA -0.808 44.290 45.100 -0.003 0.000 0.871 139 G HN 0.748 nan 8.290 nan 0.000 0.540 140 R N -1.142 119.224 120.500 -0.223 0.000 2.500 140 R HA 0.656 4.995 4.340 -0.002 0.000 0.277 140 R C -0.611 175.316 176.300 -0.620 0.000 1.026 140 R CA -0.210 55.720 56.100 -0.283 0.000 1.058 140 R CB 1.062 31.214 30.300 -0.247 0.000 1.078 140 R HN 0.539 nan 8.270 nan 0.000 0.509 141 W N -0.465 120.364 121.300 -0.786 0.000 3.040 141 W HA 0.389 5.047 4.660 -0.002 0.000 0.344 141 W C -0.275 175.636 176.519 -1.013 0.000 1.201 141 W CA -0.458 56.369 57.345 -0.863 0.000 1.119 141 W CB 1.125 29.951 29.460 -1.056 0.000 1.478 141 W HN 0.308 nan 8.180 nan 0.000 0.586 142 H N 1.548 120.597 119.070 -0.035 0.000 2.782 142 H HA 0.453 5.008 4.556 -0.002 0.000 0.347 142 H C -1.291 174.188 175.328 0.251 0.000 1.038 142 H CA -0.725 55.411 56.048 0.146 0.000 1.255 142 H CB 1.881 31.763 29.762 0.200 0.000 1.623 142 H HN 0.110 nan 8.280 nan 0.000 0.525 143 L N 5.058 126.560 121.223 0.466 0.000 2.265 143 L HA 0.434 4.772 4.340 -0.002 0.000 0.289 143 L C -0.225 177.004 176.870 0.598 0.000 1.033 143 L CA -0.424 54.610 54.840 0.324 0.000 0.814 143 L CB 0.871 42.870 42.059 -0.101 0.000 1.203 143 L HN 0.407 nan 8.230 nan 0.000 0.423 144 I N 4.294 125.185 120.570 0.535 0.000 2.410 144 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 144 I C -0.058 176.163 176.117 0.174 0.000 1.009 144 I CA -0.490 61.035 61.300 0.373 0.000 1.111 144 I CB 1.778 39.922 38.000 0.240 0.000 1.262 144 I HN 0.552 nan 8.210 nan 0.000 0.443 145 R N 3.745 124.052 120.500 -0.322 0.000 2.404 145 R HA 0.371 4.709 4.340 -0.002 0.000 0.291 145 R C -0.015 176.081 176.300 -0.339 0.000 1.025 145 R CA -0.311 55.285 56.100 -0.840 0.000 0.991 145 R CB 1.566 30.773 30.300 -1.822 0.000 1.053 145 R HN 0.622 nan 8.270 nan 0.000 0.479 146 T N 1.524 115.946 114.554 -0.220 0.000 2.926 146 T HA 0.031 4.380 4.350 -0.002 0.000 0.307 146 T C 0.953 175.581 174.700 -0.120 0.000 1.059 146 T CA -0.242 61.811 62.100 -0.078 0.000 1.122 146 T CB 0.447 69.321 68.868 0.010 0.000 0.972 146 T HN 0.587 nan 8.240 nan 0.000 0.545 147 N N 2.072 120.730 118.700 -0.071 0.000 2.412 147 N HA 0.083 4.822 4.740 -0.002 0.000 0.184 147 N C 0.026 175.512 175.510 -0.040 0.000 1.101 147 N CA -0.026 52.989 53.050 -0.060 0.000 0.881 147 N CB -0.371 38.090 38.487 -0.044 0.000 0.969 147 N HN 0.441 nan 8.380 nan 0.000 0.459 148 L N 1.933 123.138 121.223 -0.030 0.000 2.534 148 L HA 0.051 4.390 4.340 -0.002 0.000 0.271 148 L C 0.789 177.649 176.870 -0.016 0.000 1.178 148 L CA 0.173 55.003 54.840 -0.016 0.000 0.907 148 L CB 0.140 42.197 42.059 -0.002 0.000 1.164 148 L HN -0.004 nan 8.230 nan 0.000 0.482 149 R N 3.873 124.366 120.500 -0.011 0.000 2.489 149 R HA 0.395 4.734 4.340 -0.002 0.000 0.287 149 R C 0.954 177.252 176.300 -0.003 0.000 1.053 149 R CA 0.942 57.037 56.100 -0.007 0.000 1.036 149 R CB 0.169 30.467 30.300 -0.004 0.000 0.966 149 R HN 0.924 nan 8.270 nan 0.000 0.432 150 G N 3.474 112.274 108.800 -0.001 0.000 2.132 150 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.234 150 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.234 150 G C 0.004 174.906 174.900 0.004 0.000 0.989 150 G CA 0.155 45.256 45.100 0.003 0.000 0.676 150 G HN 0.584 nan 8.290 nan 0.000 0.522 151 K N -0.349 120.052 120.400 0.001 0.000 2.932 151 K HA 0.194 4.513 4.320 -0.002 0.000 0.194 151 K C 1.300 177.895 176.600 -0.009 0.000 1.132 151 K CA -0.364 55.924 56.287 0.003 0.000 1.071 151 K CB 0.473 32.977 32.500 0.006 0.000 0.727 151 K HN 0.273 nan 8.250 nan 0.000 0.441 152 Q N 0.149 119.948 119.800 -0.001 0.000 2.364 152 Q HA -0.041 4.298 4.340 -0.002 0.000 0.207 152 Q C 1.575 177.621 176.000 0.076 0.000 0.970 152 Q CA 1.147 56.946 55.803 -0.007 0.000 0.888 152 Q CB 0.015 28.768 28.738 0.025 0.000 0.951 152 Q HN 0.333 nan 8.270 nan 0.000 0.469 153 S N -0.689 115.081 115.700 0.116 0.000 2.603 153 S HA 0.038 4.507 4.470 -0.002 0.000 0.220 153 S C 0.760 175.547 174.600 0.311 0.000 0.967 153 S CA -0.145 58.195 58.200 0.233 0.000 0.920 153 S CB 0.177 63.443 63.200 0.111 0.000 0.773 153 S HN 0.154 nan 8.310 nan 0.000 0.529 154 Q N 1.312 121.182 119.800 0.117 0.000 2.337 154 Q HA 0.287 4.625 4.340 -0.002 0.000 0.255 154 Q C -1.448 174.510 176.000 -0.070 0.000 0.997 154 Q CA 0.045 55.859 55.803 0.019 0.000 0.925 154 Q CB 0.529 29.242 28.738 -0.042 0.000 1.212 154 Q HN 0.551 nan 8.270 nan 0.000 0.436 155 W N 2.081 123.271 121.300 -0.184 0.000 2.958 155 W HA 0.587 5.246 4.660 -0.002 0.000 0.339 155 W C -0.689 175.508 176.519 -0.536 0.000 1.174 155 W CA -0.523 56.740 57.345 -0.136 0.000 1.064 155 W CB 1.018 30.497 29.460 0.032 0.000 1.471 155 W HN 0.356 nan 8.180 nan 0.000 0.599 156 F N 1.630 121.736 119.950 0.261 0.000 2.574 156 F HA 0.395 4.921 4.527 -0.002 0.000 0.313 156 F C -0.702 175.143 175.800 0.076 0.000 1.130 156 F CA -0.959 57.114 58.000 0.123 0.000 0.936 156 F CB 1.296 40.344 39.000 0.080 0.000 1.219 156 F HN -0.121 nan 8.300 nan 0.000 0.445 157 L N 4.977 126.283 121.223 0.139 0.000 2.260 157 L HA 0.752 5.091 4.340 -0.002 0.000 0.289 157 L C -1.087 175.893 176.870 0.184 0.000 1.057 157 L CA -0.304 54.559 54.840 0.038 0.000 0.811 157 L CB 0.741 42.661 42.059 -0.231 0.000 1.184 157 L HN 0.384 nan 8.230 nan 0.000 0.429 158 V N 4.567 124.627 119.914 0.242 0.000 2.588 158 V HA 0.435 4.553 4.120 -0.002 0.000 0.304 158 V C -0.178 175.996 176.094 0.133 0.000 1.042 158 V CA -1.053 61.361 62.300 0.189 0.000 0.877 158 V CB 1.695 33.601 31.823 0.137 0.000 0.996 158 V HN 0.677 nan 8.190 nan 0.000 0.425 159 K N 3.658 123.989 120.400 -0.115 0.000 2.350 159 K HA 0.599 4.918 4.320 -0.002 0.000 0.279 159 K C 0.100 176.471 176.600 -0.381 0.000 1.027 159 K CA 0.277 56.164 56.287 -0.665 0.000 0.969 159 K CB 1.011 33.027 32.500 -0.807 0.000 0.954 159 K HN 0.898 nan 8.250 nan 0.000 0.474 160 A N 4.431 126.969 122.820 -0.471 0.000 2.340 160 A HA 0.260 4.579 4.320 -0.002 0.000 0.268 160 A C -0.653 176.793 177.584 -0.229 0.000 1.100 160 A CA -0.509 51.396 52.037 -0.220 0.000 0.803 160 A CB 0.172 19.025 19.000 -0.245 0.000 1.043 160 A HN 0.767 nan 8.150 nan 0.000 0.488 161 K N 2.124 122.450 120.400 -0.122 0.000 2.336 161 K HA 0.256 4.574 4.320 -0.002 0.000 0.290 161 K C -0.853 175.683 176.600 -0.108 0.000 1.067 161 K CA 0.134 56.354 56.287 -0.112 0.000 0.962 161 K CB 0.059 32.518 32.500 -0.070 0.000 1.008 161 K HN 0.853 nan 8.250 nan 0.000 0.467 162 D N 0.560 120.883 120.400 -0.129 0.000 2.946 162 D HA 0.090 4.728 4.640 -0.002 0.000 0.337 162 D C 0.962 177.203 176.300 -0.099 0.000 1.332 162 D CA -0.651 53.286 54.000 -0.105 0.000 0.935 162 D CB -0.291 40.440 40.800 -0.115 0.000 1.440 162 D HN 0.191 nan 8.370 nan 0.000 0.540 163 G N -0.813 107.939 108.800 -0.081 0.000 2.470 163 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.220 163 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.220 163 G C 0.780 175.627 174.900 -0.088 0.000 1.121 163 G CA 0.660 45.716 45.100 -0.072 0.000 0.766 163 G HN 0.419 nan 8.290 nan 0.000 0.553 164 E N 0.495 120.632 120.200 -0.105 0.000 2.474 164 E HA 0.234 4.583 4.350 -0.002 0.000 0.194 164 E C 1.361 177.876 176.600 -0.141 0.000 1.041 164 E CA 0.121 56.455 56.400 -0.110 0.000 0.874 164 E CB 0.092 29.743 29.700 -0.082 0.000 0.914 164 E HN 0.329 nan 8.360 nan 0.000 0.498 165 A N 2.397 125.123 122.820 -0.156 0.000 2.488 165 A HA 0.247 4.566 4.320 -0.002 0.000 0.249 165 A C 0.200 177.723 177.584 -0.101 0.000 1.083 165 A CA 0.084 52.029 52.037 -0.154 0.000 0.768 165 A CB 0.227 19.138 19.000 -0.147 0.000 1.017 165 A HN -0.035 nan 8.150 nan 0.000 0.496 166 R N 2.522 122.984 120.500 -0.063 0.000 2.538 166 R HA 0.314 4.653 4.340 -0.002 0.000 0.292 166 R C -0.435 175.891 176.300 0.043 0.000 1.008 166 R CA -0.499 55.595 56.100 -0.010 0.000 0.896 166 R CB 1.767 32.066 30.300 -0.003 0.000 1.187 166 R HN 0.773 nan 8.270 nan 0.000 0.440 167 S N 1.804 117.527 115.700 0.039 0.000 2.558 167 S HA -0.053 4.416 4.470 -0.002 0.000 0.293 167 S C 1.385 176.035 174.600 0.083 0.000 1.292 167 S CA -0.465 57.762 58.200 0.044 0.000 1.063 167 S CB 0.409 63.629 63.200 0.033 0.000 0.831 167 S HN 0.549 nan 8.310 nan 0.000 0.499 168 L N 4.330 125.591 121.223 0.063 0.000 2.083 168 L HA -0.008 4.331 4.340 -0.002 0.000 0.209 168 L C 1.796 178.702 176.870 0.060 0.000 1.083 168 L CA 2.385 57.267 54.840 0.069 0.000 0.752 168 L CB -0.824 41.263 42.059 0.046 0.000 0.899 168 L HN 0.896 nan 8.230 nan 0.000 0.433 169 D N -1.998 118.431 120.400 0.049 0.000 2.349 169 D HA -0.110 4.529 4.640 -0.002 0.000 0.224 169 D C 1.945 178.275 176.300 0.051 0.000 1.029 169 D CA 0.715 54.738 54.000 0.039 0.000 0.879 169 D CB -0.150 40.667 40.800 0.028 0.000 0.906 169 D HN 0.372 nan 8.370 nan 0.000 0.528 170 R N -1.522 119.027 120.500 0.083 0.000 2.191 170 R HA 0.269 4.607 4.340 -0.002 0.000 0.196 170 R C -0.392 176.025 176.300 0.194 0.000 0.991 170 R CA 0.066 56.234 56.100 0.113 0.000 1.075 170 R CB 0.695 31.059 30.300 0.107 0.000 1.040 170 R HN 0.124 nan 8.270 nan 0.000 0.526 171 F N 1.526 121.493 119.950 0.029 0.000 2.941 171 F HA 0.224 4.750 4.527 -0.003 0.000 0.359 171 F C -1.551 174.283 175.800 0.056 0.000 1.231 171 F CA -1.290 56.736 58.000 0.043 0.000 1.089 171 F CB 1.375 40.400 39.000 0.040 0.000 1.407 171 F HN -0.236 nan 8.300 nan 0.000 0.538 172 D N 5.171 125.448 120.400 -0.205 0.000 2.428 172 D HA 0.099 4.737 4.640 -0.002 0.000 0.221 172 D C 1.011 177.200 176.300 -0.185 0.000 1.123 172 D CA 0.186 54.129 54.000 -0.096 0.000 0.869 172 D CB 1.672 42.436 40.800 -0.059 0.000 1.032 172 D HN 0.438 nan 8.370 nan 0.000 0.506 173 V N 5.236 125.182 119.914 0.054 0.000 2.546 173 V HA -0.235 3.883 4.120 -0.002 0.000 0.254 173 V C 2.029 178.297 176.094 0.290 0.000 1.076 173 V CA 1.719 64.155 62.300 0.225 0.000 1.087 173 V CB -0.283 31.847 31.823 0.511 0.000 0.674 173 V HN 0.626 nan 8.190 nan 0.000 0.470 174 L N -0.679 120.649 121.223 0.175 0.000 2.093 174 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 174 L C 2.690 179.667 176.870 0.179 0.000 1.085 174 L CA 1.356 56.303 54.840 0.179 0.000 0.755 174 L CB -0.730 41.313 42.059 -0.025 0.000 0.904 174 L HN 0.234 nan 8.230 nan 0.000 0.435 175 K N -0.127 120.301 120.400 0.047 0.000 2.137 175 K HA -0.029 4.289 4.320 -0.002 0.000 0.202 175 K C 1.982 178.563 176.600 -0.032 0.000 1.052 175 K CA 0.785 57.076 56.287 0.007 0.000 0.961 175 K CB -0.042 32.430 32.500 -0.046 0.000 0.741 175 K HN 0.255 nan 8.250 nan 0.000 0.452 176 E N 0.706 120.818 120.200 -0.145 0.000 2.112 176 E HA -0.047 4.302 4.350 -0.002 0.000 0.190 176 E C 0.336 176.924 176.600 -0.020 0.000 0.979 176 E CA 0.703 56.984 56.400 -0.198 0.000 0.814 176 E CB 0.259 29.559 29.700 -0.667 0.000 0.762 176 E HN 0.072 nan 8.360 nan 0.000 0.460 177 R N 0.941 121.480 120.500 0.066 0.000 2.564 177 R HA 0.211 4.550 4.340 -0.002 0.000 0.282 177 R C -2.113 174.268 176.300 0.135 0.000 1.573 177 R CA -1.529 54.595 56.100 0.041 0.000 1.588 177 R CB 0.921 31.191 30.300 -0.050 0.000 1.154 177 R HN 0.036 nan 8.270 nan 0.000 0.606 178 P HA 0.089 nan 4.420 nan 0.000 0.251 178 P C -0.379 177.104 177.300 0.304 0.000 1.223 178 P CA 0.395 63.716 63.100 0.369 0.000 0.796 178 P CB 0.735 32.563 31.700 0.214 0.000 1.068 179 D N -0.579 119.870 120.400 0.081 0.000 2.384 179 D HA 0.157 4.795 4.640 -0.002 0.000 0.250 179 D C 0.058 176.334 176.300 -0.039 0.000 1.029 179 D CA -0.483 53.545 54.000 0.046 0.000 0.990 179 D CB 1.040 41.848 40.800 0.013 0.000 1.175 179 D HN -0.187 nan 8.370 nan 0.000 0.532 180 S N -0.547 115.148 115.700 -0.009 0.000 2.568 180 S HA 0.075 4.544 4.470 -0.002 0.000 0.282 180 S C 1.016 175.562 174.600 -0.089 0.000 1.338 180 S CA -0.546 57.630 58.200 -0.039 0.000 1.045 180 S CB 0.430 63.610 63.200 -0.033 0.000 0.873 180 S HN 0.315 nan 8.310 nan 0.000 0.516 181 V N 3.326 123.176 119.914 -0.106 0.000 3.542 181 V HA 0.381 4.500 4.120 -0.002 0.000 0.296 181 V C 0.899 176.940 176.094 -0.088 0.000 1.364 181 V CA 0.437 62.670 62.300 -0.112 0.000 1.118 181 V CB -0.778 30.962 31.823 -0.139 0.000 0.972 181 V HN 0.797 nan 8.190 nan 0.000 0.430 182 L N 0.614 121.789 121.223 -0.081 0.000 2.803 182 L HA 0.424 4.763 4.340 -0.002 0.000 0.246 182 L C 0.977 177.804 176.870 -0.072 0.000 1.100 182 L CA 0.786 55.579 54.840 -0.079 0.000 0.919 182 L CB 0.796 42.800 42.059 -0.091 0.000 1.285 182 L HN 0.575 nan 8.230 nan 0.000 0.522 183 S N 0.000 115.659 115.700 -0.068 0.000 2.498 183 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 183 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 183 S CB 0.000 63.157 63.200 -0.071 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517