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 1oht_1_A DATA FIRST_RESID 12 DATA SEQUENCE TARLLSRSDW GARLPKSVEH FQGPAPYVII HHSYXPAVcY STPDcXKSXR DATA SEQUENCE DXQDFHQLER GWNDIGYSFG IGGDGXIYTG RGFNVIGAHA PKYNDKSVGI DATA SEQUENCE VLIGDWRTEL PPKQXLDAAK NLIAFGVFKG YIDPAYKLLG HRQVRDTECP DATA SEQUENCE GGRLFAEISS WPHFTHINDT EGVS 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.674 174.700 -0.043 0.000 1.109 12 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 12 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 13 A N 2.865 125.653 122.820 -0.053 0.000 2.454 13 A HA 0.694 5.014 4.320 0.000 0.000 0.260 13 A C 0.320 177.852 177.584 -0.086 0.000 1.106 13 A CA -0.356 51.643 52.037 -0.063 0.000 0.780 13 A CB 0.255 19.217 19.000 -0.063 0.000 1.044 13 A HN 0.407 nan 8.150 nan 0.000 0.498 14 R N 1.990 122.432 120.500 -0.096 0.000 2.787 14 R HA 0.443 4.783 4.340 0.000 0.000 0.271 14 R C -0.935 175.285 176.300 -0.134 0.000 0.993 14 R CA -0.982 55.052 56.100 -0.111 0.000 0.993 14 R CB 1.439 31.683 30.300 -0.093 0.000 1.155 14 R HN 0.619 nan 8.270 nan 0.000 0.486 15 L N 3.877 125.025 121.223 -0.125 0.000 2.257 15 L HA 0.391 4.731 4.340 0.000 0.000 0.290 15 L C -0.829 176.008 176.870 -0.055 0.000 1.044 15 L CA -0.295 54.491 54.840 -0.091 0.000 0.810 15 L CB 0.338 42.347 42.059 -0.083 0.000 1.193 15 L HN 0.467 nan 8.230 nan 0.000 0.425 16 L N 4.494 125.665 121.223 -0.086 0.000 2.307 16 L HA 0.411 4.751 4.340 0.000 0.000 0.282 16 L C 0.976 177.935 176.870 0.148 0.000 1.051 16 L CA -0.522 54.306 54.840 -0.020 0.000 0.804 16 L CB 1.611 43.583 42.059 -0.145 0.000 1.197 16 L HN 0.722 nan 8.230 nan 0.000 0.431 17 S N 2.165 117.941 115.700 0.127 0.000 2.624 17 S HA 0.270 4.740 4.470 0.000 0.000 0.263 17 S C 1.065 175.711 174.600 0.077 0.000 1.287 17 S CA -0.613 57.660 58.200 0.123 0.000 0.990 17 S CB 1.210 64.439 63.200 0.049 0.000 0.950 17 S HN 0.636 nan 8.310 nan 0.000 0.561 18 R N 0.762 121.229 120.500 -0.054 0.000 2.103 18 R HA -0.126 4.214 4.340 0.000 0.000 0.242 18 R C 2.802 178.717 176.300 -0.642 0.000 1.142 18 R CA 1.793 57.596 56.100 -0.495 0.000 0.960 18 R CB -0.865 29.230 30.300 -0.342 0.000 0.858 18 R HN 0.872 nan 8.270 nan 0.000 0.439 19 S N 0.964 116.492 115.700 -0.288 0.000 2.368 19 S HA -0.183 4.287 4.470 0.000 0.000 0.225 19 S C 1.524 176.045 174.600 -0.132 0.000 1.030 19 S CA 1.561 59.639 58.200 -0.204 0.000 0.999 19 S CB -0.221 62.919 63.200 -0.100 0.000 0.844 19 S HN 0.200 nan 8.310 nan 0.000 0.459 20 D N 1.408 121.779 120.400 -0.048 0.000 2.133 20 D HA -0.118 4.522 4.640 0.000 0.000 0.195 20 D C 1.495 177.901 176.300 0.178 0.000 0.997 20 D CA 1.485 55.528 54.000 0.071 0.000 0.840 20 D CB -0.404 40.468 40.800 0.119 0.000 0.947 20 D HN 0.888 nan 8.370 nan 0.000 0.452 21 W N -0.146 121.230 121.300 0.126 0.000 3.194 21 W HA 0.482 5.142 4.660 0.000 0.000 0.408 21 W C 0.562 177.131 176.519 0.084 0.000 1.072 21 W CA 0.004 57.435 57.345 0.143 0.000 1.953 21 W CB -0.747 28.848 29.460 0.225 0.000 1.091 21 W HN 0.030 nan 8.180 nan 0.000 0.699 22 G N 1.832 110.588 108.800 -0.073 0.000 2.273 22 G HA2 -0.106 3.854 3.960 0.000 0.000 0.280 22 G HA3 -0.106 3.854 3.960 0.000 0.000 0.280 22 G C 0.496 175.248 174.900 -0.246 0.000 1.047 22 G CA 0.053 45.090 45.100 -0.105 0.000 0.869 22 G HN 0.762 nan 8.290 nan 0.000 0.502 23 A N -0.320 122.055 122.820 -0.742 0.000 2.462 23 A HA 0.619 4.939 4.320 0.000 0.000 0.243 23 A C 0.947 178.329 177.584 -0.336 0.000 1.076 23 A CA 0.538 52.055 52.037 -0.867 0.000 0.773 23 A CB 0.313 18.373 19.000 -1.565 0.000 1.010 23 A HN 0.884 nan 8.150 nan 0.000 0.493 24 R N 2.413 122.824 120.500 -0.148 0.000 2.531 24 R HA 0.324 4.664 4.340 0.000 0.000 0.273 24 R C -0.219 176.038 176.300 -0.071 0.000 1.070 24 R CA -0.722 55.337 56.100 -0.069 0.000 1.112 24 R CB 0.279 30.579 30.300 0.001 0.000 1.049 24 R HN 0.670 nan 8.270 nan 0.000 0.508 25 L N 4.328 125.519 121.223 -0.053 0.000 2.483 25 L HA 0.134 4.474 4.340 0.000 0.000 0.275 25 L C -1.827 175.037 176.870 -0.010 0.000 1.220 25 L CA -1.016 53.800 54.840 -0.040 0.000 0.833 25 L CB 0.305 42.347 42.059 -0.029 0.000 1.102 25 L HN 0.636 nan 8.230 nan 0.000 0.490 26 P HA 0.107 nan 4.420 nan 0.000 0.272 26 P C 0.119 177.426 177.300 0.013 0.000 1.223 26 P CA -0.165 62.943 63.100 0.013 0.000 0.784 26 P CB 0.571 32.269 31.700 -0.003 0.000 0.923 27 K N -0.008 120.406 120.400 0.024 0.000 2.366 27 K HA 0.107 4.427 4.320 0.000 0.000 0.198 27 K C 0.563 177.170 176.600 0.011 0.000 1.044 27 K CA 0.771 57.070 56.287 0.020 0.000 0.973 27 K CB 0.160 32.678 32.500 0.029 0.000 0.767 27 K HN 0.393 nan 8.250 nan 0.000 0.475 28 S N -0.338 115.365 115.700 0.004 0.000 2.580 28 S HA 0.269 4.739 4.470 0.000 0.000 0.281 28 S C -1.839 172.744 174.600 -0.029 0.000 1.129 28 S CA -0.932 57.265 58.200 -0.006 0.000 0.862 28 S CB 1.464 64.662 63.200 -0.003 0.000 1.090 28 S HN -0.156 nan 8.310 nan 0.000 0.451 29 V N 3.971 123.861 119.914 -0.041 0.000 2.407 29 V HA 0.551 4.671 4.120 0.000 0.000 0.291 29 V C -0.195 175.808 176.094 -0.151 0.000 1.018 29 V CA -0.552 61.678 62.300 -0.117 0.000 0.842 29 V CB 1.428 33.171 31.823 -0.133 0.000 0.996 29 V HN 0.873 nan 8.190 nan 0.000 0.426 30 E N 3.573 123.662 120.200 -0.184 0.000 2.212 30 E HA 0.568 4.918 4.350 0.000 0.000 0.270 30 E C -1.061 175.395 176.600 -0.239 0.000 0.956 30 E CA -0.791 55.543 56.400 -0.111 0.000 0.825 30 E CB 1.888 31.566 29.700 -0.037 0.000 1.167 30 E HN 0.661 nan 8.360 nan 0.000 0.400 31 H N 0.918 120.020 119.070 0.053 0.000 2.771 31 H HA 0.439 4.995 4.556 0.000 0.000 0.367 31 H C -0.810 174.612 175.328 0.158 0.000 1.172 31 H CA -0.694 55.383 56.048 0.048 0.000 1.186 31 H CB 1.518 31.273 29.762 -0.011 0.000 1.790 31 H HN 0.451 nan 8.280 nan 0.000 0.556 32 F N -0.654 119.401 119.950 0.175 0.000 2.588 32 F HA 0.549 5.076 4.527 0.000 0.000 0.314 32 F C -0.906 174.965 175.800 0.118 0.000 1.069 32 F CA -1.154 56.915 58.000 0.114 0.000 0.931 32 F CB 1.175 40.225 39.000 0.084 0.000 1.260 32 F HN 0.227 nan 8.300 nan 0.000 0.465 33 Q N 1.301 121.273 119.800 0.286 0.000 2.193 33 Q HA 0.742 5.082 4.340 0.000 0.000 0.246 33 Q C 0.224 176.354 176.000 0.217 0.000 0.959 33 Q CA 0.019 55.912 55.803 0.149 0.000 0.904 33 Q CB 1.447 30.248 28.738 0.105 0.000 1.238 33 Q HN 1.336 nan 8.270 nan 0.000 0.469 34 G N 0.829 109.702 108.800 0.122 0.000 2.814 34 G HA2 -0.127 3.833 3.960 0.000 0.000 0.677 34 G HA3 -0.127 3.833 3.960 0.000 0.000 0.677 34 G C -2.640 172.359 174.900 0.164 0.000 1.429 34 G CA -0.763 44.414 45.100 0.127 0.000 0.868 34 G HN 0.582 nan 8.290 nan 0.000 0.553 35 P HA 0.511 nan 4.420 nan 0.000 0.279 35 P C 0.221 177.661 177.300 0.234 0.000 1.239 35 P CA 0.504 63.687 63.100 0.138 0.000 0.789 35 P CB 1.176 32.901 31.700 0.042 0.000 0.933 36 A N 5.886 128.909 122.820 0.338 0.000 2.548 36 A HA 0.162 4.482 4.320 0.000 0.000 0.247 36 A C -1.230 176.478 177.584 0.207 0.000 1.067 36 A CA -0.658 51.610 52.037 0.386 0.000 0.757 36 A CB -0.823 18.462 19.000 0.474 0.000 0.996 36 A HN 0.452 nan 8.150 nan 0.000 0.504 37 P HA 0.080 nan 4.420 nan 0.000 0.249 37 P C -0.650 176.478 177.300 -0.287 0.000 1.229 37 P CA 0.910 63.959 63.100 -0.085 0.000 0.788 37 P CB 0.040 31.634 31.700 -0.176 0.000 1.072 38 Y N -1.578 118.867 120.300 0.242 0.000 2.553 38 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 38 Y C -0.230 175.813 175.900 0.238 0.000 1.019 38 Y CA -1.177 57.084 58.100 0.269 0.000 1.032 38 Y CB 2.356 41.004 38.460 0.313 0.000 1.284 38 Y HN -0.459 nan 8.280 nan 0.000 0.466 39 V N 4.745 124.895 119.914 0.392 0.000 2.483 39 V HA 0.455 4.575 4.120 0.000 0.000 0.297 39 V C -0.884 175.351 176.094 0.234 0.000 1.027 39 V CA -0.704 61.753 62.300 0.261 0.000 0.855 39 V CB 1.580 33.491 31.823 0.146 0.000 0.995 39 V HN 0.461 nan 8.190 nan 0.000 0.424 40 I N 5.790 126.460 120.570 0.167 0.000 2.406 40 I HA 0.480 4.650 4.170 0.000 0.000 0.290 40 I C -0.366 175.681 176.117 -0.117 0.000 0.999 40 I CA -0.671 60.639 61.300 0.016 0.000 1.124 40 I CB 1.775 39.784 38.000 0.015 0.000 1.289 40 I HN 0.326 nan 8.210 nan 0.000 0.441 41 I N 5.881 126.367 120.570 -0.140 0.000 2.385 41 I HA 0.389 4.559 4.170 0.000 0.000 0.294 41 I C 0.339 176.329 176.117 -0.212 0.000 0.988 41 I CA -0.227 61.007 61.300 -0.110 0.000 1.265 41 I CB 0.696 38.656 38.000 -0.066 0.000 1.388 41 I HN 0.485 nan 8.210 nan 0.000 0.480 42 H N 4.096 123.250 119.070 0.139 0.000 2.907 42 H HA 0.496 5.052 4.556 0.000 0.000 0.361 42 H C -0.794 174.681 175.328 0.245 0.000 1.194 42 H CA -0.556 55.628 56.048 0.227 0.000 1.152 42 H CB 2.482 32.402 29.762 0.263 0.000 1.867 42 H HN 0.714 nan 8.280 nan 0.000 0.561 43 H N -2.163 117.113 119.070 0.344 0.000 2.771 43 H HA 0.367 4.923 4.556 0.000 0.000 0.367 43 H C 0.164 175.622 175.328 0.216 0.000 1.172 43 H CA -0.537 55.700 56.048 0.315 0.000 1.186 43 H CB 1.866 31.895 29.762 0.445 0.000 1.790 43 H HN 0.521 nan 8.280 nan 0.000 0.556 44 S N 1.041 116.772 115.700 0.051 0.000 2.486 44 S HA -0.009 4.461 4.470 0.000 0.000 0.220 44 S C 0.298 174.818 174.600 -0.134 0.000 1.011 44 S CA 0.329 58.513 58.200 -0.027 0.000 0.921 44 S CB -0.529 62.614 63.200 -0.094 0.000 0.785 44 S HN 0.773 nan 8.310 nan 0.000 0.517 48 A N 0.519 123.133 122.820 -0.342 0.000 2.280 48 A HA 0.563 4.883 4.320 0.000 0.000 0.268 48 A C 0.466 177.858 177.584 -0.319 0.000 1.111 48 A CA -0.418 51.391 52.037 -0.382 0.000 0.814 48 A CB -0.131 18.684 19.000 -0.309 0.000 1.093 48 A HN 0.404 nan 8.150 nan 0.000 0.498 49 V N -0.537 119.163 119.914 -0.356 0.000 2.814 49 V HA 0.201 4.321 4.120 0.000 0.000 0.307 49 V C 0.670 176.585 176.094 -0.298 0.000 1.089 49 V CA -0.057 62.070 62.300 -0.289 0.000 1.212 49 V CB -0.950 30.694 31.823 -0.298 0.000 0.912 49 V HN 1.084 nan 8.190 nan 0.000 0.497 50 c N 3.375 121.790 118.600 -0.308 0.000 2.417 50 c HA 0.740 5.310 4.570 0.000 0.000 0.324 50 c C 0.374 174.289 174.090 -0.293 0.000 1.240 50 c CA -0.807 55.395 56.329 -0.212 0.000 1.632 50 c CB 0.211 42.628 42.510 -0.155 0.000 2.241 50 c HN 0.830 nan 8.230 nan 0.000 0.499 51 Y N 1.863 122.180 120.300 0.029 0.000 2.535 51 Y HA 0.201 4.751 4.550 0.000 0.000 0.266 51 Y C 1.774 177.702 175.900 0.046 0.000 1.088 51 Y CA 0.600 58.728 58.100 0.047 0.000 1.285 51 Y CB 0.247 38.732 38.460 0.042 0.000 1.166 51 Y HN 0.845 nan 8.280 nan 0.000 0.525 52 S N -1.040 114.766 115.700 0.176 0.000 2.565 52 S HA 0.183 4.653 4.470 0.000 0.000 0.290 52 S C 0.952 175.616 174.600 0.106 0.000 1.150 52 S CA -0.357 57.919 58.200 0.126 0.000 1.058 52 S CB 1.713 64.971 63.200 0.096 0.000 1.032 52 S HN 0.147 nan 8.310 nan 0.000 0.510 53 T N 3.182 117.809 114.554 0.121 0.000 2.737 53 T HA -0.027 4.323 4.350 0.000 0.000 0.269 53 T C -1.022 173.760 174.700 0.137 0.000 1.040 53 T CA 1.822 64.020 62.100 0.164 0.000 1.142 53 T CB -1.438 67.526 68.868 0.160 0.000 0.861 53 T HN 0.602 nan 8.240 nan 0.000 0.456 54 P HA 0.001 nan 4.420 nan 0.000 0.217 54 P C 1.009 178.334 177.300 0.040 0.000 1.151 54 P CA 0.927 64.073 63.100 0.077 0.000 0.828 54 P CB -0.030 31.707 31.700 0.062 0.000 0.788 55 D N -1.031 119.384 120.400 0.024 0.000 2.144 55 D HA -0.076 4.564 4.640 0.000 0.000 0.200 55 D C 1.034 177.286 176.300 -0.080 0.000 0.978 55 D CA 0.629 54.619 54.000 -0.017 0.000 0.833 55 D CB -0.927 39.870 40.800 -0.004 0.000 0.961 55 D HN 0.134 nan 8.370 nan 0.000 0.470 65 D N 0.929 121.378 120.400 0.083 0.000 2.097 65 D HA -0.112 4.528 4.640 0.000 0.000 0.195 65 D C 1.455 177.806 176.300 0.084 0.000 0.989 65 D CA 1.327 55.373 54.000 0.077 0.000 0.827 65 D CB -0.290 40.551 40.800 0.069 0.000 0.966 65 D HN 0.255 nan 8.370 nan 0.000 0.456 66 F N 1.204 121.095 119.950 -0.099 0.000 2.171 66 F HA -0.168 4.359 4.527 -0.000 0.000 0.300 66 F C 2.231 177.965 175.800 -0.111 0.000 1.090 66 F CA 1.685 59.616 58.000 -0.116 0.000 1.293 66 F CB -0.415 38.497 39.000 -0.147 0.000 1.013 66 F HN 0.132 nan 8.300 nan 0.000 0.486 67 H N -1.042 117.852 119.070 -0.292 0.000 2.307 67 H HA -0.090 4.466 4.556 0.000 0.000 0.303 67 H C 2.246 177.332 175.328 -0.403 0.000 1.073 67 H CA 1.151 56.849 56.048 -0.583 0.000 1.338 67 H CB -0.074 29.593 29.762 -0.158 0.000 1.389 67 H HN 0.341 nan 8.280 nan 0.000 0.503 68 Q N 0.497 120.310 119.800 0.021 0.000 2.020 68 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 68 Q C 2.471 178.445 176.000 -0.043 0.000 0.974 68 Q CA 1.096 56.918 55.803 0.031 0.000 0.829 68 Q CB 0.170 28.954 28.738 0.076 0.000 0.894 68 Q HN 0.437 nan 8.270 nan 0.000 0.433 69 L N -0.230 120.966 121.223 -0.046 0.000 2.095 69 L HA -0.083 4.257 4.340 0.000 0.000 0.204 69 L C 2.132 178.945 176.870 -0.095 0.000 1.080 69 L CA 0.864 55.677 54.840 -0.045 0.000 0.759 69 L CB -0.148 41.909 42.059 -0.004 0.000 0.914 69 L HN 0.145 nan 8.230 nan 0.000 0.439 70 E N 0.139 120.233 120.200 -0.176 0.000 2.307 70 E HA -0.004 4.346 4.350 0.000 0.000 0.195 70 E C 2.032 178.397 176.600 -0.393 0.000 0.975 70 E CA 0.570 56.836 56.400 -0.224 0.000 0.878 70 E CB 0.344 29.968 29.700 -0.126 0.000 0.845 70 E HN 0.161 nan 8.360 nan 0.000 0.488 71 R N -0.963 119.159 120.500 -0.629 0.000 2.362 71 R HA 0.238 4.578 4.340 0.000 0.000 0.227 71 R C 0.394 176.433 176.300 -0.435 0.000 0.905 71 R CA 0.503 56.160 56.100 -0.739 0.000 1.067 71 R CB 0.689 30.077 30.300 -1.519 0.000 1.078 71 R HN 0.169 nan 8.270 nan 0.000 0.516 72 G N 1.602 110.249 108.800 -0.256 0.000 2.350 72 G HA2 -0.212 3.748 3.960 0.000 0.000 0.298 72 G HA3 -0.212 3.748 3.960 0.000 0.000 0.298 72 G C -0.607 174.374 174.900 0.135 0.000 1.037 72 G CA 0.065 45.137 45.100 -0.048 0.000 1.074 72 G HN 0.163 nan 8.290 nan 0.000 0.511 73 W N -0.770 120.476 121.300 -0.089 0.000 2.576 73 W HA 0.455 5.115 4.660 -0.000 0.000 0.360 73 W C 1.255 177.743 176.519 -0.052 0.000 1.109 73 W CA -1.552 55.738 57.345 -0.092 0.000 1.237 73 W CB 0.230 29.605 29.460 -0.142 0.000 1.369 73 W HN 0.183 nan 8.180 nan 0.000 0.609 74 N N 0.043 118.848 118.700 0.174 0.000 2.309 74 N HA -0.168 4.572 4.740 0.000 0.000 0.182 74 N C -0.092 175.485 175.510 0.112 0.000 1.018 74 N CA 1.107 54.212 53.050 0.092 0.000 0.876 74 N CB 0.179 38.680 38.487 0.022 0.000 0.972 74 N HN 0.300 nan 8.380 nan 0.000 0.434 75 D N -1.454 119.052 120.400 0.176 0.000 2.809 75 D HA 0.183 4.823 4.640 0.000 0.000 0.336 75 D C -1.359 175.131 176.300 0.317 0.000 1.367 75 D CA -0.725 53.390 54.000 0.192 0.000 0.815 75 D CB 0.729 41.600 40.800 0.119 0.000 1.381 75 D HN -0.157 nan 8.370 nan 0.000 0.471 76 I N 0.975 121.751 120.570 0.343 0.000 2.775 76 I HA 0.226 4.396 4.170 0.000 0.000 0.290 76 I C 1.584 177.938 176.117 0.395 0.000 1.203 76 I CA 0.765 62.362 61.300 0.496 0.000 1.433 76 I CB 0.943 39.163 38.000 0.366 0.000 1.354 76 I HN 0.573 nan 8.210 nan 0.000 0.579 77 G N 6.700 115.744 108.800 0.406 0.000 2.471 77 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 77 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 77 G C 0.186 174.972 174.900 -0.190 0.000 1.125 77 G CA 0.269 45.278 45.100 -0.152 0.000 0.775 77 G HN 0.634 nan 8.290 nan 0.000 0.548 78 Y N 0.092 120.483 120.300 0.151 0.000 2.374 78 Y HA 0.421 4.971 4.550 0.000 0.000 0.322 78 Y C 1.764 177.630 175.900 -0.057 0.000 1.275 78 Y CA -0.572 57.527 58.100 -0.002 0.000 1.307 78 Y CB 1.390 39.842 38.460 -0.014 0.000 1.282 78 Y HN -0.073 nan 8.280 nan 0.000 0.509 79 S N 0.183 115.901 115.700 0.030 0.000 2.377 79 S HA 0.091 4.561 4.470 0.000 0.000 0.223 79 S C -0.448 173.786 174.600 -0.610 0.000 1.030 79 S CA 0.810 58.858 58.200 -0.255 0.000 0.970 79 S CB -0.105 63.032 63.200 -0.106 0.000 0.830 79 S HN 0.465 nan 8.310 nan 0.000 0.473 80 F N -0.585 119.390 119.950 0.042 0.000 2.645 80 F HA 0.643 5.170 4.527 0.000 0.000 0.310 80 F C 0.352 176.168 175.800 0.026 0.000 1.102 80 F CA -0.982 57.039 58.000 0.036 0.000 0.952 80 F CB 1.547 40.540 39.000 -0.013 0.000 1.326 80 F HN 0.055 nan 8.300 nan 0.000 0.456 81 G N 1.052 109.991 108.800 0.231 0.000 2.473 81 G HA2 0.789 4.749 3.960 0.000 0.000 0.321 81 G HA3 0.789 4.749 3.960 0.000 0.000 0.321 81 G C -1.651 173.354 174.900 0.175 0.000 1.200 81 G CA -0.750 44.393 45.100 0.072 0.000 0.963 81 G HN 0.545 nan 8.290 nan 0.000 0.483 82 I N 0.936 121.570 120.570 0.105 0.000 2.466 82 I HA 0.474 4.644 4.170 0.000 0.000 0.289 82 I C 0.690 176.867 176.117 0.101 0.000 1.026 82 I CA -0.699 60.687 61.300 0.143 0.000 1.078 82 I CB 2.282 40.339 38.000 0.094 0.000 1.249 82 I HN 0.604 nan 8.210 nan 0.000 0.429 83 G N 2.778 111.680 108.800 0.170 0.000 2.488 83 G HA2 0.437 4.397 3.960 0.000 0.000 0.318 83 G HA3 0.437 4.397 3.960 0.000 0.000 0.318 83 G C 0.889 175.817 174.900 0.047 0.000 1.188 83 G CA -0.388 44.754 45.100 0.070 0.000 0.944 83 G HN 0.781 nan 8.290 nan 0.000 0.495 84 G N -0.374 108.397 108.800 -0.049 0.000 2.559 84 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 84 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 84 G C 1.001 175.928 174.900 0.044 0.000 1.126 84 G CA 1.209 46.240 45.100 -0.116 0.000 0.778 84 G HN 0.649 nan 8.290 nan 0.000 0.543 85 D N 0.037 120.491 120.400 0.090 0.000 2.349 85 D HA 0.273 4.913 4.640 0.000 0.000 0.224 85 D C 1.360 177.718 176.300 0.095 0.000 1.029 85 D CA 0.452 54.528 54.000 0.126 0.000 0.879 85 D CB -0.413 40.474 40.800 0.146 0.000 0.906 85 D HN 0.528 nan 8.370 nan 0.000 0.528 89 Y N 3.273 123.649 120.300 0.126 0.000 2.328 89 Y HA 0.547 5.097 4.550 0.000 0.000 0.336 89 Y C 0.453 176.537 175.900 0.307 0.000 0.960 89 Y CA -0.887 57.298 58.100 0.142 0.000 1.134 89 Y CB 2.110 40.465 38.460 -0.175 0.000 1.166 89 Y HN 0.401 nan 8.280 nan 0.000 0.464 90 T N 3.154 118.035 114.554 0.544 0.000 2.834 90 T HA 0.329 4.679 4.350 0.000 0.000 0.298 90 T C 0.779 175.694 174.700 0.357 0.000 0.966 90 T CA 0.204 62.534 62.100 0.382 0.000 1.141 90 T CB 0.593 69.643 68.868 0.303 0.000 0.905 90 T HN 0.958 nan 8.240 nan 0.000 0.535 91 G N 2.111 110.891 108.800 -0.035 0.000 3.392 91 G HA2 0.189 4.149 3.960 0.000 0.000 0.188 91 G HA3 0.189 4.149 3.960 0.000 0.000 0.188 91 G C 1.027 175.894 174.900 -0.055 0.000 1.485 91 G CA -0.633 44.526 45.100 0.097 0.000 0.943 91 G HN 0.597 nan 8.290 nan 0.000 0.627 92 R N 0.209 120.651 120.500 -0.096 0.000 2.241 92 R HA 0.146 4.486 4.340 0.000 0.000 0.224 92 R C 1.425 177.570 176.300 -0.257 0.000 1.101 92 R CA 0.714 56.741 56.100 -0.121 0.000 0.995 92 R CB -0.609 29.649 30.300 -0.070 0.000 0.870 92 R HN 0.858 nan 8.270 nan 0.000 0.463 93 G N 0.335 108.788 108.800 -0.579 0.000 2.782 93 G HA2 -0.298 3.662 3.960 0.000 0.000 0.228 93 G HA3 -0.298 3.662 3.960 0.000 0.000 0.228 93 G C -0.290 174.332 174.900 -0.462 0.000 1.372 93 G CA -0.681 43.974 45.100 -0.741 0.000 0.862 93 G HN 0.169 nan 8.290 nan 0.000 0.547 94 F N 0.908 120.786 119.950 -0.121 0.000 2.506 94 F HA 0.312 4.839 4.527 0.000 0.000 0.351 94 F C 1.673 177.288 175.800 -0.308 0.000 1.136 94 F CA 1.126 59.025 58.000 -0.168 0.000 1.298 94 F CB 0.526 39.213 39.000 -0.522 0.000 1.145 94 F HN 0.697 nan 8.300 nan 0.000 0.593 95 N N -0.582 117.972 118.700 -0.243 0.000 2.693 95 N HA -0.182 4.558 4.740 0.000 0.000 0.249 95 N C -1.366 173.755 175.510 -0.647 0.000 1.119 95 N CA 0.358 52.806 53.050 -1.003 0.000 0.717 95 N CB -1.115 37.040 38.487 -0.554 0.000 1.071 95 N HN 0.183 nan 8.380 nan 0.000 0.555 96 V N 1.056 120.847 119.914 -0.204 0.000 2.495 96 V HA 0.386 4.506 4.120 0.000 0.000 0.298 96 V C 0.696 176.927 176.094 0.229 0.000 1.031 96 V CA -0.880 61.375 62.300 -0.076 0.000 0.871 96 V CB 1.737 33.461 31.823 -0.165 0.000 0.988 96 V HN 0.122 nan 8.190 nan 0.000 0.432 97 I N 4.506 125.222 120.570 0.244 0.000 2.741 97 I HA 0.145 4.315 4.170 0.000 0.000 0.288 97 I C 1.247 177.390 176.117 0.042 0.000 1.192 97 I CA 0.825 62.237 61.300 0.186 0.000 1.426 97 I CB 0.248 38.287 38.000 0.065 0.000 1.367 97 I HN 0.755 nan 8.210 nan 0.000 0.563 98 G N 4.376 113.198 108.800 0.037 0.000 2.568 98 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 98 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 98 G C -0.594 174.146 174.900 -0.267 0.000 1.347 98 G CA -0.376 44.716 45.100 -0.014 0.000 1.039 98 G HN 0.776 nan 8.290 nan 0.000 0.523 99 A N -0.790 121.794 122.820 -0.394 0.000 3.409 99 A HA 0.582 4.902 4.320 0.000 0.000 0.282 99 A C -0.086 177.064 177.584 -0.723 0.000 1.064 99 A CA 0.072 51.639 52.037 -0.783 0.000 0.889 99 A CB -0.313 17.851 19.000 -1.393 0.000 1.251 99 A HN 1.061 nan 8.150 nan 0.000 0.538 100 H N -2.615 116.193 119.070 -0.438 0.000 3.899 100 H HA 0.651 5.207 4.556 0.000 0.000 0.260 100 H C 0.118 175.288 175.328 -0.263 0.000 1.122 100 H CA 0.473 56.275 56.048 -0.410 0.000 1.165 100 H CB 0.566 30.092 29.762 -0.393 0.000 1.503 100 H HN 0.751 nan 8.280 nan 0.000 0.671 101 A N 1.320 123.725 122.820 -0.691 0.000 2.684 101 A HA 0.455 4.775 4.320 0.000 0.000 0.289 101 A C -3.109 174.360 177.584 -0.192 0.000 1.139 101 A CA -1.465 50.373 52.037 -0.331 0.000 0.793 101 A CB 0.844 19.723 19.000 -0.200 0.000 1.334 101 A HN 0.046 nan 8.150 nan 0.000 0.408 102 P HA 0.011 nan 4.420 nan 0.000 0.261 102 P C 0.267 177.585 177.300 0.032 0.000 1.173 102 P CA 0.856 63.922 63.100 -0.055 0.000 0.760 102 P CB 0.343 32.036 31.700 -0.011 0.000 0.783 103 K N 1.151 121.516 120.400 -0.059 0.000 3.583 103 K HA -0.219 4.101 4.320 0.000 0.000 0.287 103 K C 0.251 176.649 176.600 -0.337 0.000 1.269 103 K CA 1.515 57.714 56.287 -0.147 0.000 0.998 103 K CB -1.938 30.505 32.500 -0.095 0.000 1.284 103 K HN 0.528 nan 8.250 nan 0.000 0.472 104 Y N -0.143 120.020 120.300 -0.228 0.000 2.563 104 Y HA 0.233 4.783 4.550 -0.000 0.000 0.250 104 Y C 1.578 177.326 175.900 -0.252 0.000 1.126 104 Y CA -0.420 57.536 58.100 -0.239 0.000 1.231 104 Y CB 0.314 38.634 38.460 -0.232 0.000 1.288 104 Y HN 0.017 nan 8.280 nan 0.000 0.537 105 N N 0.917 119.502 118.700 -0.192 0.000 2.205 105 N HA -0.146 4.594 4.740 0.000 0.000 0.186 105 N C 0.940 176.314 175.510 -0.226 0.000 1.015 105 N CA 1.854 54.759 53.050 -0.243 0.000 0.862 105 N CB -0.192 38.127 38.487 -0.280 0.000 0.986 105 N HN 0.546 nan 8.380 nan 0.000 0.429 106 D N -0.011 120.200 120.400 -0.315 0.000 2.342 106 D HA -0.022 4.618 4.640 0.000 0.000 0.221 106 D C 0.235 175.884 176.300 -1.085 0.000 1.101 106 D CA 0.178 53.877 54.000 -0.501 0.000 0.837 106 D CB -0.191 40.471 40.800 -0.231 0.000 0.938 106 D HN 0.409 nan 8.370 nan 0.000 0.508 107 K N -0.603 119.310 120.400 -0.813 0.000 2.932 107 K HA 0.281 4.601 4.320 0.000 0.000 0.194 107 K C -0.438 176.127 176.600 -0.057 0.000 1.132 107 K CA -0.591 55.359 56.287 -0.563 0.000 1.071 107 K CB 0.230 32.634 32.500 -0.160 0.000 0.727 107 K HN 0.062 nan 8.250 nan 0.000 0.441 108 S N -1.104 114.588 115.700 -0.012 0.000 2.643 108 S HA 0.558 5.028 4.470 0.000 0.000 0.270 108 S C -1.097 173.778 174.600 0.458 0.000 1.166 108 S CA -0.739 57.670 58.200 0.348 0.000 0.815 108 S CB 1.925 65.380 63.200 0.425 0.000 1.139 108 S HN -0.025 nan 8.310 nan 0.000 0.472 109 V N 1.337 121.502 119.914 0.417 0.000 2.350 109 V HA 0.702 4.822 4.120 0.000 0.000 0.285 109 V C 0.703 176.937 176.094 0.233 0.000 1.014 109 V CA -0.081 62.445 62.300 0.375 0.000 0.831 109 V CB 0.913 32.981 31.823 0.408 0.000 1.000 109 V HN 1.152 nan 8.190 nan 0.000 0.433 110 G N 5.721 114.529 108.800 0.013 0.000 2.327 110 G HA2 0.660 4.620 3.960 0.000 0.000 0.302 110 G HA3 0.660 4.620 3.960 0.000 0.000 0.302 110 G C -0.562 174.361 174.900 0.039 0.000 1.113 110 G CA -0.330 44.548 45.100 -0.370 0.000 0.921 110 G HN 0.640 nan 8.290 nan 0.000 0.425 111 I N 2.569 123.239 120.570 0.166 0.000 2.362 111 I HA 0.283 4.453 4.170 0.000 0.000 0.289 111 I C -0.394 175.801 176.117 0.131 0.000 0.994 111 I CA -1.013 60.394 61.300 0.179 0.000 1.158 111 I CB 2.096 40.203 38.000 0.178 0.000 1.315 111 I HN 0.178 nan 8.210 nan 0.000 0.451 112 V N 8.181 128.067 119.914 -0.046 0.000 2.384 112 V HA 0.415 4.535 4.120 0.000 0.000 0.287 112 V C -0.510 175.561 176.094 -0.039 0.000 1.020 112 V CA -0.547 61.642 62.300 -0.184 0.000 0.850 112 V CB 1.610 32.855 31.823 -0.965 0.000 0.987 112 V HN 0.487 nan 8.190 nan 0.000 0.436 113 L N 7.986 129.270 121.223 0.102 0.000 2.283 113 L HA 0.443 4.783 4.340 0.000 0.000 0.287 113 L C 0.359 177.410 176.870 0.301 0.000 1.073 113 L CA 0.362 55.300 54.840 0.164 0.000 0.822 113 L CB 0.933 43.050 42.059 0.097 0.000 1.186 113 L HN 0.517 nan 8.230 nan 0.000 0.436 114 I N 4.113 124.777 120.570 0.157 0.000 2.668 114 I HA 0.337 4.507 4.170 0.000 0.000 0.285 114 I C 1.085 177.306 176.117 0.173 0.000 1.168 114 I CA 0.607 61.944 61.300 0.062 0.000 1.424 114 I CB -0.282 37.669 38.000 -0.081 0.000 1.377 114 I HN 0.787 nan 8.210 nan 0.000 0.560 115 G N 5.130 113.848 108.800 -0.138 0.000 2.355 115 G HA2 -0.072 3.888 3.960 0.000 0.000 0.619 115 G HA3 -0.072 3.888 3.960 0.000 0.000 0.619 115 G C -1.628 172.696 174.900 -0.960 0.000 1.337 115 G CA -0.878 43.861 45.100 -0.602 0.000 0.993 115 G HN 0.679 nan 8.290 nan 0.000 0.599 116 D N -0.454 119.261 120.400 -1.140 0.000 2.373 116 D HA 0.551 5.191 4.640 0.000 0.000 0.227 116 D C 0.105 176.015 176.300 -0.650 0.000 1.091 116 D CA -0.644 52.939 54.000 -0.695 0.000 0.840 116 D CB 0.477 40.989 40.800 -0.481 0.000 1.060 116 D HN 0.466 nan 8.370 nan 0.000 0.502 117 W N 3.567 125.167 121.300 0.501 0.000 2.693 117 W HA 0.327 4.987 4.660 0.000 0.000 0.415 117 W C 1.698 178.314 176.519 0.162 0.000 0.932 117 W CA -0.718 56.780 57.345 0.254 0.000 2.200 117 W CB 0.453 30.022 29.460 0.183 0.000 1.188 117 W HN 0.284 nan 8.180 nan 0.000 0.665 118 R N 0.148 120.838 120.500 0.316 0.000 2.073 118 R HA -0.127 4.213 4.340 0.000 0.000 0.234 118 R C 2.163 178.561 176.300 0.163 0.000 1.134 118 R CA 2.320 58.536 56.100 0.194 0.000 0.952 118 R CB -0.440 29.966 30.300 0.177 0.000 0.850 118 R HN 0.231 nan 8.270 nan 0.000 0.433 119 T N -3.064 111.590 114.554 0.167 0.000 3.019 119 T HA 0.069 4.419 4.350 0.000 0.000 0.247 119 T C 0.592 175.393 174.700 0.169 0.000 0.992 119 T CA -0.378 61.804 62.100 0.137 0.000 1.036 119 T CB 0.217 69.144 68.868 0.098 0.000 1.063 119 T HN -0.091 nan 8.240 nan 0.000 0.476 120 E N 1.295 121.632 120.200 0.229 0.000 2.331 120 E HA 0.499 4.849 4.350 0.000 0.000 0.272 120 E C -0.841 176.008 176.600 0.414 0.000 1.036 120 E CA -0.800 55.777 56.400 0.295 0.000 0.864 120 E CB 0.890 30.779 29.700 0.315 0.000 1.035 120 E HN 0.383 nan 8.360 nan 0.000 0.408 121 L N 5.913 127.289 121.223 0.255 0.000 2.312 121 L HA 0.493 4.833 4.340 0.000 0.000 0.281 121 L C -2.370 174.452 176.870 -0.080 0.000 1.070 121 L CA -1.836 53.062 54.840 0.097 0.000 0.805 121 L CB 0.996 43.080 42.059 0.040 0.000 1.174 121 L HN 0.501 nan 8.230 nan 0.000 0.434 122 P HA 0.191 nan 4.420 nan 0.000 0.268 122 P C -2.527 174.555 177.300 -0.364 0.000 1.205 122 P CA -0.706 61.744 63.100 -1.083 0.000 0.771 122 P CB -0.112 30.837 31.700 -1.251 0.000 0.858 123 P HA 0.006 nan 4.420 nan 0.000 0.267 123 P C 1.060 178.334 177.300 -0.042 0.000 1.200 123 P CA 0.085 63.179 63.100 -0.010 0.000 0.772 123 P CB 0.508 32.277 31.700 0.116 0.000 0.855 124 K N 0.902 121.297 120.400 -0.010 0.000 2.089 124 K HA -0.190 4.130 4.320 0.000 0.000 0.210 124 K C 1.287 177.874 176.600 -0.021 0.000 1.048 124 K CA 1.386 57.663 56.287 -0.017 0.000 0.926 124 K CB -0.161 32.335 32.500 -0.008 0.000 0.714 124 K HN 0.649 nan 8.250 nan 0.000 0.448 128 D N 1.512 121.856 120.400 -0.092 0.000 2.144 128 D HA -0.020 4.620 4.640 0.000 0.000 0.200 128 D C 2.030 178.266 176.300 -0.107 0.000 0.978 128 D CA 1.560 55.483 54.000 -0.128 0.000 0.833 128 D CB 0.117 40.863 40.800 -0.090 0.000 0.961 128 D HN 0.383 nan 8.370 nan 0.000 0.470 129 A N 1.141 123.926 122.820 -0.059 0.000 1.902 129 A HA -0.076 4.244 4.320 0.000 0.000 0.217 129 A C 2.315 179.881 177.584 -0.031 0.000 1.181 129 A CA 2.244 54.257 52.037 -0.041 0.000 0.623 129 A CB -0.706 18.287 19.000 -0.012 0.000 0.818 129 A HN 0.235 nan 8.150 nan 0.000 0.443 130 A N -0.274 122.547 122.820 0.001 0.000 1.930 130 A HA -0.140 4.180 4.320 0.000 0.000 0.217 130 A C 2.101 179.669 177.584 -0.026 0.000 1.175 130 A CA 1.802 53.876 52.037 0.062 0.000 0.627 130 A CB -0.392 18.760 19.000 0.254 0.000 0.815 130 A HN 0.560 nan 8.150 nan 0.000 0.443 131 K N -0.070 120.210 120.400 -0.201 0.000 2.026 131 K HA -0.116 4.204 4.320 0.000 0.000 0.208 131 K C 1.745 178.273 176.600 -0.120 0.000 1.048 131 K CA 1.410 57.531 56.287 -0.277 0.000 0.929 131 K CB -0.237 32.003 32.500 -0.433 0.000 0.713 131 K HN 0.406 nan 8.250 nan 0.000 0.439 132 N N 1.326 119.969 118.700 -0.095 0.000 2.120 132 N HA -0.171 4.569 4.740 0.000 0.000 0.188 132 N C 1.809 177.332 175.510 0.021 0.000 1.024 132 N CA 0.910 53.932 53.050 -0.047 0.000 0.852 132 N CB -0.382 38.067 38.487 -0.063 0.000 1.003 132 N HN 0.071 nan 8.380 nan 0.000 0.424 133 L N 1.410 122.638 121.223 0.008 0.000 2.012 133 L HA -0.043 4.297 4.340 0.000 0.000 0.210 133 L C 1.982 178.917 176.870 0.108 0.000 1.073 133 L CA 1.338 56.206 54.840 0.047 0.000 0.748 133 L CB -0.621 41.390 42.059 -0.080 0.000 0.891 133 L HN 0.078 nan 8.230 nan 0.000 0.431 134 I N -0.293 120.297 120.570 0.034 0.000 2.142 134 I HA -0.299 3.871 4.170 0.000 0.000 0.240 134 I C 2.668 178.764 176.117 -0.034 0.000 1.078 134 I CA 1.242 62.523 61.300 -0.032 0.000 1.343 134 I CB -0.798 37.156 38.000 -0.077 0.000 1.046 134 I HN 0.387 nan 8.210 nan 0.000 0.405 135 A N 1.077 123.904 122.820 0.012 0.000 1.873 135 A HA -0.312 4.008 4.320 0.000 0.000 0.218 135 A C 2.276 179.922 177.584 0.102 0.000 1.193 135 A CA 2.131 54.193 52.037 0.042 0.000 0.629 135 A CB -1.213 17.800 19.000 0.021 0.000 0.826 135 A HN 0.514 nan 8.150 nan 0.000 0.447 136 F N 1.369 121.321 119.950 0.004 0.000 2.126 136 F HA -0.028 4.499 4.527 0.000 0.000 0.299 136 F C 2.214 178.057 175.800 0.072 0.000 1.096 136 F CA 1.409 59.449 58.000 0.067 0.000 1.255 136 F CB -0.912 38.122 39.000 0.056 0.000 0.997 136 F HN 0.170 nan 8.300 nan 0.000 0.479 137 G N 0.347 108.973 108.800 -0.290 0.000 2.446 137 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 137 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 137 G C 1.758 176.377 174.900 -0.468 0.000 1.168 137 G CA 1.376 46.138 45.100 -0.563 0.000 0.771 137 G HN 0.374 nan 8.290 nan 0.000 0.551 138 V N 0.271 120.045 119.914 -0.233 0.000 2.453 138 V HA -0.065 4.055 4.120 0.000 0.000 0.247 138 V C 2.299 178.311 176.094 -0.137 0.000 1.048 138 V CA 1.602 63.814 62.300 -0.147 0.000 1.049 138 V CB -0.568 31.244 31.823 -0.019 0.000 0.672 138 V HN 0.396 nan 8.190 nan 0.000 0.457 139 F N 1.776 121.591 119.950 -0.225 0.000 2.161 139 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 139 F C 2.160 177.791 175.800 -0.282 0.000 1.089 139 F CA 2.147 60.044 58.000 -0.171 0.000 1.282 139 F CB -0.051 38.922 39.000 -0.044 0.000 1.010 139 F HN 0.028 nan 8.300 nan 0.000 0.485 140 K N 0.165 120.222 120.400 -0.572 0.000 2.444 140 K HA 0.254 4.574 4.320 0.000 0.000 0.193 140 K C 1.135 177.168 176.600 -0.946 0.000 1.024 140 K CA 0.792 56.561 56.287 -0.864 0.000 1.077 140 K CB -0.187 31.647 32.500 -1.111 0.000 0.833 140 K HN 0.373 nan 8.250 nan 0.000 0.517 141 G N -0.069 108.327 108.800 -0.674 0.000 2.143 141 G HA2 -0.316 3.644 3.960 0.000 0.000 0.249 141 G HA3 -0.316 3.644 3.960 0.000 0.000 0.249 141 G C 0.642 175.279 174.900 -0.439 0.000 0.981 141 G CA 0.602 45.411 45.100 -0.484 0.000 0.665 141 G HN 0.461 nan 8.290 nan 0.000 0.528 142 Y N -0.243 119.773 120.300 -0.473 0.000 2.475 142 Y HA 0.424 4.974 4.550 0.000 0.000 0.289 142 Y C 1.677 177.415 175.900 -0.269 0.000 1.121 142 Y CA 0.154 57.959 58.100 -0.492 0.000 1.257 142 Y CB 0.462 38.226 38.460 -1.159 0.000 1.026 142 Y HN 0.284 nan 8.280 nan 0.000 0.555 143 I N 0.590 121.077 120.570 -0.138 0.000 2.406 143 I HA 0.071 4.241 4.170 0.000 0.000 0.290 143 I C -0.329 175.780 176.117 -0.012 0.000 0.999 143 I CA -0.892 60.377 61.300 -0.052 0.000 1.124 143 I CB 1.237 39.129 38.000 -0.181 0.000 1.289 143 I HN 0.004 nan 8.210 nan 0.000 0.441 144 D N 8.746 129.187 120.400 0.068 0.000 2.525 144 D HA -0.006 4.634 4.640 0.000 0.000 0.235 144 D C -1.459 174.925 176.300 0.139 0.000 1.137 144 D CA -0.920 53.129 54.000 0.081 0.000 0.868 144 D CB 1.583 42.431 40.800 0.081 0.000 1.180 144 D HN 0.292 nan 8.370 nan 0.000 0.465 145 P HA -0.088 nan 4.420 nan 0.000 0.222 145 P C 0.254 177.647 177.300 0.156 0.000 1.147 145 P CA 0.720 63.890 63.100 0.117 0.000 0.790 145 P CB 0.195 31.932 31.700 0.061 0.000 0.780 146 A N -0.624 122.269 122.820 0.121 0.000 2.842 146 A HA 0.256 4.576 4.320 0.000 0.000 0.298 146 A C 0.282 177.908 177.584 0.069 0.000 1.293 146 A CA -0.860 51.242 52.037 0.109 0.000 0.959 146 A CB -1.448 17.574 19.000 0.037 0.000 1.119 146 A HN 0.188 nan 8.150 nan 0.000 0.564 147 Y N -0.909 119.402 120.300 0.019 0.000 2.550 147 Y HA 0.419 4.969 4.550 0.000 0.000 0.343 147 Y C 0.034 175.973 175.900 0.064 0.000 1.245 147 Y CA -0.351 57.722 58.100 -0.047 0.000 1.462 147 Y CB 0.486 38.893 38.460 -0.088 0.000 1.340 147 Y HN 0.101 nan 8.280 nan 0.000 0.604 148 K N 3.761 124.226 120.400 0.107 0.000 2.235 148 K HA 0.431 4.751 4.320 0.000 0.000 0.266 148 K C -1.514 175.296 176.600 0.351 0.000 0.980 148 K CA -0.995 55.365 56.287 0.121 0.000 0.849 148 K CB 1.757 34.286 32.500 0.048 0.000 1.098 148 K HN 0.689 nan 8.250 nan 0.000 0.445 149 L N 5.362 126.766 121.223 0.303 0.000 2.275 149 L HA 0.461 4.801 4.340 0.000 0.000 0.288 149 L C -1.370 175.591 176.870 0.151 0.000 1.046 149 L CA -0.033 55.016 54.840 0.348 0.000 0.805 149 L CB 0.404 42.745 42.059 0.470 0.000 1.193 149 L HN 0.536 nan 8.230 nan 0.000 0.426 150 L N 3.856 125.175 121.223 0.160 0.000 2.359 150 L HA 0.804 5.144 4.340 0.000 0.000 0.256 150 L C 0.222 177.182 176.870 0.150 0.000 1.026 150 L CA -0.877 54.022 54.840 0.098 0.000 0.828 150 L CB 2.019 44.072 42.059 -0.010 0.000 1.406 150 L HN 0.672 nan 8.230 nan 0.000 0.413 151 G N -2.236 106.736 108.800 0.286 0.000 2.410 151 G HA2 0.266 4.226 3.960 0.000 0.000 0.330 151 G HA3 0.266 4.226 3.960 0.000 0.000 0.330 151 G C 0.283 175.248 174.900 0.110 0.000 1.142 151 G CA -0.230 45.020 45.100 0.251 0.000 0.902 151 G HN 0.894 nan 8.290 nan 0.000 0.491 152 H N 0.911 119.922 119.070 -0.097 0.000 2.390 152 H HA -0.213 4.343 4.556 0.000 0.000 0.298 152 H C 2.606 177.900 175.328 -0.058 0.000 1.106 152 H CA 1.785 57.793 56.048 -0.067 0.000 1.297 152 H CB 0.309 30.132 29.762 0.101 0.000 1.375 152 H HN 0.609 nan 8.280 nan 0.000 0.509 153 R N 0.415 120.869 120.500 -0.076 0.000 2.193 153 R HA -0.135 4.205 4.340 0.000 0.000 0.229 153 R C 1.750 177.958 176.300 -0.154 0.000 1.110 153 R CA 1.713 57.684 56.100 -0.214 0.000 0.988 153 R CB -0.304 29.774 30.300 -0.369 0.000 0.871 153 R HN 0.500 nan 8.270 nan 0.000 0.458 154 Q N 0.983 120.728 119.800 -0.092 0.000 2.435 154 Q HA -0.000 4.340 4.340 0.000 0.000 0.207 154 Q C 1.678 177.646 176.000 -0.053 0.000 0.956 154 Q CA 1.222 57.002 55.803 -0.038 0.000 0.917 154 Q CB 0.730 29.484 28.738 0.027 0.000 0.997 154 Q HN 0.490 nan 8.270 nan 0.000 0.497 155 V N -4.070 115.805 119.914 -0.064 0.000 3.502 155 V HA 0.380 4.500 4.120 0.000 0.000 0.288 155 V C 0.312 176.421 176.094 0.025 0.000 1.461 155 V CA -0.294 61.963 62.300 -0.071 0.000 1.029 155 V CB 0.521 32.158 31.823 -0.311 0.000 0.843 155 V HN -0.005 nan 8.190 nan 0.000 0.438 156 R N 0.653 121.169 120.500 0.027 0.000 2.764 156 R HA 0.391 4.731 4.340 0.000 0.000 0.270 156 R C -1.760 174.499 176.300 -0.070 0.000 1.014 156 R CA -0.269 55.841 56.100 0.016 0.000 0.904 156 R CB 1.819 32.179 30.300 0.101 0.000 1.236 156 R HN 0.305 nan 8.270 nan 0.000 0.466 157 D N 0.901 121.264 120.400 -0.061 0.000 2.453 157 D HA 0.221 4.861 4.640 0.000 0.000 0.223 157 D C -0.802 175.426 176.300 -0.120 0.000 1.183 157 D CA 0.542 54.494 54.000 -0.080 0.000 0.933 157 D CB 0.494 41.267 40.800 -0.046 0.000 1.038 157 D HN 0.436 nan 8.370 nan 0.000 0.513 158 T N 1.103 115.549 114.554 -0.180 0.000 2.802 158 T HA 0.207 4.557 4.350 0.000 0.000 0.311 158 T C 0.194 174.777 174.700 -0.194 0.000 1.405 158 T CA -0.639 61.338 62.100 -0.205 0.000 1.016 158 T CB 1.422 70.067 68.868 -0.370 0.000 1.352 158 T HN 0.291 nan 8.240 nan 0.000 0.498 159 E N 0.376 120.488 120.200 -0.147 0.000 2.385 159 E HA 0.111 4.461 4.350 0.000 0.000 0.194 159 E C 0.731 177.245 176.600 -0.142 0.000 1.013 159 E CA -0.109 56.211 56.400 -0.134 0.000 0.866 159 E CB 0.148 29.795 29.700 -0.088 0.000 0.832 159 E HN 0.647 nan 8.360 nan 0.000 0.500 160 C N 2.565 121.808 119.300 -0.096 0.000 2.634 160 C HA 0.051 4.511 4.460 0.000 0.000 0.417 160 C C -1.580 173.373 174.990 -0.060 0.000 1.334 160 C CA -1.126 57.880 59.018 -0.020 0.000 1.829 160 C CB 0.591 28.486 27.740 0.259 0.000 2.665 160 C HN 0.288 nan 8.230 nan 0.000 0.614 161 P HA 0.274 nan 4.420 nan 0.000 0.243 161 P C 0.184 177.156 177.300 -0.547 0.000 1.672 161 P CA 0.881 63.850 63.100 -0.219 0.000 1.000 161 P CB -0.440 31.276 31.700 0.026 0.000 1.562 162 G N -0.480 108.040 108.800 -0.467 0.000 2.785 162 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 162 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 162 G C 0.782 175.677 174.900 -0.008 0.000 1.155 162 G CA -0.656 44.311 45.100 -0.222 0.000 0.760 162 G HN 0.222 nan 8.290 nan 0.000 0.624 163 G N 0.812 109.634 108.800 0.036 0.000 2.446 163 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 163 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 163 G C 1.738 176.706 174.900 0.114 0.000 1.168 163 G CA 1.862 47.011 45.100 0.082 0.000 0.771 163 G HN 0.982 nan 8.290 nan 0.000 0.551 164 R N 0.167 120.731 120.500 0.107 0.000 2.075 164 R HA 0.153 4.493 4.340 0.000 0.000 0.232 164 R C 2.474 178.799 176.300 0.041 0.000 1.126 164 R CA 1.078 57.232 56.100 0.089 0.000 0.963 164 R CB -0.845 29.536 30.300 0.134 0.000 0.858 164 R HN 0.382 nan 8.270 nan 0.000 0.435 165 L N -0.458 120.806 121.223 0.068 0.000 2.141 165 L HA -0.095 4.245 4.340 0.000 0.000 0.209 165 L C 1.875 178.662 176.870 -0.139 0.000 1.094 165 L CA 1.161 55.974 54.840 -0.045 0.000 0.763 165 L CB -0.285 41.787 42.059 0.021 0.000 0.908 165 L HN 0.249 nan 8.230 nan 0.000 0.437 166 F N 0.525 120.368 119.950 -0.179 0.000 2.146 166 F HA -0.155 4.372 4.527 0.000 0.000 0.298 166 F C 2.373 177.994 175.800 -0.298 0.000 1.096 166 F CA 1.291 59.155 58.000 -0.226 0.000 1.275 166 F CB -0.404 38.515 39.000 -0.136 0.000 1.008 166 F HN 0.087 nan 8.300 nan 0.000 0.480 167 A N -0.112 122.583 122.820 -0.209 0.000 1.933 167 A HA -0.227 4.093 4.320 0.000 0.000 0.218 167 A C 2.064 179.414 177.584 -0.390 0.000 1.175 167 A CA 1.836 53.700 52.037 -0.289 0.000 0.628 167 A CB -0.929 18.015 19.000 -0.094 0.000 0.814 167 A HN 0.486 nan 8.150 nan 0.000 0.444 168 E N 1.009 121.017 120.200 -0.321 0.000 2.051 168 E HA -0.189 4.161 4.350 0.000 0.000 0.192 168 E C 1.783 177.997 176.600 -0.644 0.000 0.991 168 E CA 1.778 57.994 56.400 -0.307 0.000 0.799 168 E CB -0.601 28.987 29.700 -0.187 0.000 0.748 168 E HN 0.748 nan 8.360 nan 0.000 0.449 169 I N -0.383 119.585 120.570 -1.002 0.000 2.614 169 I HA -0.097 4.073 4.170 0.000 0.000 0.258 169 I C 1.970 177.401 176.117 -1.143 0.000 1.189 169 I CA 1.248 61.650 61.300 -1.497 0.000 1.462 169 I CB -0.618 36.650 38.000 -1.221 0.000 1.092 169 I HN 0.123 nan 8.210 nan 0.000 0.442 170 S N 1.245 116.125 115.700 -1.366 0.000 2.547 170 S HA -0.088 4.382 4.470 0.000 0.000 0.235 170 S C 1.821 176.018 174.600 -0.671 0.000 0.980 170 S CA 0.773 57.885 58.200 -1.813 0.000 0.941 170 S CB -0.720 61.498 63.200 -1.637 0.000 0.763 170 S HN 0.724 nan 8.310 nan 0.000 0.532 171 S N -1.093 114.408 115.700 -0.331 0.000 2.557 171 S HA 0.285 4.755 4.470 0.000 0.000 0.223 171 S C -0.218 174.538 174.600 0.260 0.000 0.969 171 S CA -0.933 57.265 58.200 -0.002 0.000 0.927 171 S CB -0.411 62.816 63.200 0.044 0.000 0.806 171 S HN 0.522 nan 8.310 nan 0.000 0.489 172 W N 3.754 125.015 121.300 -0.064 0.000 2.303 172 W HA 0.503 5.163 4.660 0.000 0.000 0.334 172 W C -2.417 174.168 176.519 0.110 0.000 1.197 172 W CA -2.950 54.418 57.345 0.038 0.000 1.262 172 W CB -0.227 29.274 29.460 0.068 0.000 1.153 172 W HN 0.008 nan 8.180 nan 0.000 0.596 173 P HA -0.081 nan 4.420 nan 0.000 0.269 173 P C 0.109 177.605 177.300 0.326 0.000 1.209 173 P CA 0.966 64.204 63.100 0.230 0.000 0.776 173 P CB 0.703 32.533 31.700 0.217 0.000 0.876 174 H N -1.887 117.186 119.070 0.003 0.000 3.863 174 H HA -0.189 4.367 4.556 0.000 0.000 0.160 174 H C 0.412 175.737 175.328 -0.005 0.000 0.870 174 H CA 0.554 56.521 56.048 -0.136 0.000 1.247 174 H CB -1.761 27.675 29.762 -0.543 0.000 0.921 174 H HN 0.444 nan 8.280 nan 0.000 0.421 175 F N 3.413 123.422 119.950 0.098 0.000 2.595 175 F HA 0.275 4.802 4.527 -0.000 0.000 0.359 175 F C 0.647 176.435 175.800 -0.020 0.000 1.147 175 F CA 1.316 59.328 58.000 0.022 0.000 1.341 175 F CB 0.690 39.653 39.000 -0.063 0.000 1.104 175 F HN 0.060 nan 8.300 nan 0.000 0.603 176 T N 4.408 118.188 114.554 -1.291 0.000 2.792 176 T HA 0.307 4.657 4.350 0.000 0.000 0.303 176 T C -1.518 172.642 174.700 -0.901 0.000 1.310 176 T CA -0.859 60.787 62.100 -0.757 0.000 1.007 176 T CB 1.472 70.167 68.868 -0.288 0.000 1.335 176 T HN 0.487 nan 8.240 nan 0.000 0.504 177 H N 1.214 120.106 119.070 -0.297 0.000 2.489 177 H HA 0.384 4.940 4.556 0.000 0.000 0.343 177 H C 0.816 176.118 175.328 -0.042 0.000 1.086 177 H CA -0.739 55.237 56.048 -0.120 0.000 1.198 177 H CB 1.553 31.316 29.762 0.001 0.000 1.490 177 H HN 0.362 nan 8.280 nan 0.000 0.504 178 I N 2.438 123.076 120.570 0.113 0.000 2.163 178 I HA -0.312 3.858 4.170 0.000 0.000 0.243 178 I C 1.794 177.967 176.117 0.092 0.000 1.085 178 I CA 1.314 62.673 61.300 0.098 0.000 1.347 178 I CB -0.810 37.242 38.000 0.087 0.000 1.044 178 I HN 0.605 nan 8.210 nan 0.000 0.408 179 N N 0.620 119.375 118.700 0.092 0.000 2.626 179 N HA -0.158 4.582 4.740 0.000 0.000 0.193 179 N C 0.856 176.393 175.510 0.045 0.000 1.213 179 N CA 0.555 53.638 53.050 0.056 0.000 0.914 179 N CB -0.798 37.709 38.487 0.033 0.000 0.994 179 N HN 0.285 nan 8.380 nan 0.000 0.447 180 D N -0.228 120.212 120.400 0.066 0.000 2.264 180 D HA -0.046 4.594 4.640 0.000 0.000 0.208 180 D C -0.218 176.104 176.300 0.037 0.000 0.966 180 D CA 0.947 54.977 54.000 0.049 0.000 0.864 180 D CB -0.067 40.771 40.800 0.063 0.000 0.933 180 D HN 0.239 nan 8.370 nan 0.000 0.499 181 T N 2.020 116.600 114.554 0.043 0.000 2.758 181 T HA 0.229 4.579 4.350 0.000 0.000 0.285 181 T C 0.030 174.749 174.700 0.032 0.000 0.981 181 T CA -0.720 61.401 62.100 0.037 0.000 0.965 181 T CB 2.050 70.945 68.868 0.045 0.000 0.927 181 T HN -0.166 nan 8.240 nan 0.000 0.448 182 E N 1.765 121.979 120.200 0.023 0.000 2.249 182 E HA 0.611 4.961 4.350 0.000 0.000 0.280 182 E C 0.379 176.990 176.600 0.019 0.000 1.016 182 E CA -0.225 56.186 56.400 0.019 0.000 0.830 182 E CB 1.692 31.400 29.700 0.014 0.000 1.081 182 E HN 1.015 nan 8.360 nan 0.000 0.395 183 G N 0.858 109.669 108.800 0.018 0.000 2.957 183 G HA2 -0.079 3.881 3.960 0.000 0.000 0.636 183 G HA3 -0.079 3.881 3.960 0.000 0.000 0.636 183 G C -0.474 174.435 174.900 0.016 0.000 1.401 183 G CA -0.834 44.275 45.100 0.015 0.000 0.941 183 G HN 0.292 nan 8.290 nan 0.000 0.610 184 V N 1.225 121.146 119.914 0.012 0.000 2.999 184 V HA 0.727 4.847 4.120 0.000 0.000 0.307 184 V C 1.195 177.295 176.094 0.009 0.000 1.084 184 V CA 1.558 63.864 62.300 0.010 0.000 1.155 184 V CB 0.686 32.513 31.823 0.006 0.000 0.975 184 V HN 2.387 nan 8.190 nan 0.000 0.490 185 S N 0.000 115.704 115.700 0.007 0.000 2.498 185 S HA 0.000 4.470 4.470 0.000 0.000 0.327 185 S CA 0.000 nan 58.200 nan 0.000 1.107 185 S CB 0.000 nan 63.200 nan 0.000 0.593 185 S HN 0.000 nan 8.310 nan 0.000 0.517