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 3emh_1_A DATA FIRST_RESID 33 DATA SEQUENCE PNYALKFTLA GHTKAVSSVK FSPNGEWLAS SSADKLIKIW GAYDGKFEKT DATA SEQUENCE ISGHKLGISD VAWSSDSNLL VSASDDKTLK IWDVSSGKCL KTLKGHSNYV DATA SEQUENCE FCCNFNPQSN LIVSGSFDES VRIWDVKTGK CLKTLPAHSD PVSAVHFNRD DATA SEQUENCE GSLIVSSSYD GLCRIWDTAS GQCLKTLIDD DNPPVSFVKF SPNGKYILAA DATA SEQUENCE TLDNTLKLWD YSKGKCLKTY TGHKNEKYCI FANFSVTGGK WIVSGSEDNL DATA SEQUENCE VYIWNLQTKE IVQKLQGHTD VVISTACHPT ENIIASAALE NDKTIKLWKS 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.216 177.300 -0.140 0.000 1.155 33 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 33 P CB 0.000 31.585 31.700 -0.191 0.000 0.726 34 N N 0.066 118.669 118.700 -0.162 0.000 2.679 34 N HA 0.107 4.862 4.740 0.025 0.000 0.302 34 N C -1.124 174.309 175.510 -0.129 0.000 1.941 34 N CA -0.334 52.645 53.050 -0.119 0.000 0.875 34 N CB -0.219 38.212 38.487 -0.094 0.000 1.278 34 N HN 0.336 nan 8.380 nan 0.000 0.490 35 Y N 1.516 121.775 120.300 -0.068 0.000 2.632 35 Y HA 0.292 4.857 4.550 0.024 0.000 0.329 35 Y C 1.000 176.958 175.900 0.098 0.000 1.174 35 Y CA 0.177 58.286 58.100 0.015 0.000 1.469 35 Y CB 0.698 39.131 38.460 -0.045 0.000 1.242 35 Y HN 0.435 nan 8.280 nan 0.000 0.540 36 A N 4.128 127.108 122.820 0.266 0.000 2.386 36 A HA 0.580 4.915 4.320 0.025 0.000 0.311 36 A C -1.374 176.343 177.584 0.222 0.000 1.068 36 A CA -0.925 51.248 52.037 0.227 0.000 0.743 36 A CB 1.031 20.062 19.000 0.052 0.000 1.258 36 A HN 0.680 nan 8.150 nan 0.000 0.429 37 L N 1.675 122.951 121.223 0.089 0.000 2.513 37 L HA 0.248 4.603 4.340 0.025 0.000 0.272 37 L C 0.779 177.428 176.870 -0.367 0.000 1.187 37 L CA 0.880 55.471 54.840 -0.415 0.000 0.895 37 L CB 0.184 41.873 42.059 -0.617 0.000 1.147 37 L HN 0.750 nan 8.230 nan 0.000 0.483 38 K N 4.381 124.502 120.400 -0.466 0.000 2.380 38 K HA 0.308 4.642 4.320 0.025 0.000 0.200 38 K C -0.524 175.463 176.600 -1.023 0.000 1.201 38 K CA 0.661 56.531 56.287 -0.694 0.000 0.916 38 K CB 0.432 32.549 32.500 -0.637 0.000 1.187 38 K HN 0.434 nan 8.250 nan 0.000 0.498 39 F N 0.056 119.874 119.950 -0.220 0.000 2.631 39 F HA 0.356 4.898 4.527 0.025 0.000 0.308 39 F C -0.382 175.255 175.800 -0.272 0.000 1.097 39 F CA -0.820 57.069 58.000 -0.185 0.000 0.952 39 F CB 2.118 41.059 39.000 -0.098 0.000 1.307 39 F HN -0.399 nan 8.300 nan 0.000 0.450 40 T N 3.342 117.888 114.554 -0.014 0.000 2.812 40 T HA 0.607 4.972 4.350 0.025 0.000 0.282 40 T C -1.145 173.489 174.700 -0.109 0.000 0.990 40 T CA -0.460 61.562 62.100 -0.131 0.000 0.960 40 T CB 0.987 69.765 68.868 -0.150 0.000 0.948 40 T HN 0.183 nan 8.240 nan 0.000 0.438 41 L N 3.433 124.513 121.223 -0.238 0.000 2.264 41 L HA 0.696 5.051 4.340 0.025 0.000 0.287 41 L C 0.392 177.079 176.870 -0.305 0.000 1.039 41 L CA -0.500 54.087 54.840 -0.422 0.000 0.829 41 L CB 0.530 41.928 42.059 -1.101 0.000 1.211 41 L HN 0.766 nan 8.230 nan 0.000 0.427 42 A N 1.678 124.464 122.820 -0.056 0.000 2.324 42 A HA 0.865 5.199 4.320 0.025 0.000 0.330 42 A C 0.776 178.457 177.584 0.160 0.000 1.165 42 A CA 0.439 52.497 52.037 0.036 0.000 0.813 42 A CB 1.253 20.264 19.000 0.018 0.000 1.197 42 A HN 0.841 nan 8.150 nan 0.000 0.484 43 G N 0.358 109.234 108.800 0.128 0.000 3.989 43 G HA2 0.050 4.025 3.960 0.025 0.000 0.183 43 G HA3 0.050 4.025 3.960 0.025 0.000 0.183 43 G C 0.101 174.976 174.900 -0.042 0.000 0.892 43 G CA -0.368 44.739 45.100 0.012 0.000 0.914 43 G HN 0.722 nan 8.290 nan 0.000 0.347 44 H N 1.821 120.974 119.070 0.138 0.000 2.815 44 H HA 0.304 4.874 4.556 0.024 0.000 0.350 44 H C 1.540 176.886 175.328 0.031 0.000 1.080 44 H CA 1.325 57.419 56.048 0.077 0.000 1.433 44 H CB 1.639 31.456 29.762 0.091 0.000 1.432 44 H HN 0.317 nan 8.280 nan 0.000 0.592 45 T N -0.034 114.609 114.554 0.148 0.000 3.086 45 T HA 0.234 4.599 4.350 0.025 0.000 0.250 45 T C 0.585 175.319 174.700 0.057 0.000 1.074 45 T CA 0.019 62.162 62.100 0.072 0.000 0.988 45 T CB 0.730 69.622 68.868 0.039 0.000 0.988 45 T HN 0.372 nan 8.240 nan 0.000 0.530 46 K N 0.031 120.470 120.400 0.064 0.000 2.430 46 K HA 0.723 5.058 4.320 0.025 0.000 0.268 46 K C -0.782 175.815 176.600 -0.004 0.000 1.043 46 K CA -1.130 55.169 56.287 0.019 0.000 0.899 46 K CB 1.748 34.248 32.500 -0.000 0.000 1.472 46 K HN 0.092 nan 8.250 nan 0.000 0.451 47 A N 1.052 123.854 122.820 -0.031 0.000 2.587 47 A HA 0.130 4.465 4.320 0.025 0.000 0.235 47 A C 0.090 177.605 177.584 -0.116 0.000 1.044 47 A CA 0.031 52.031 52.037 -0.062 0.000 0.754 47 A CB -0.204 18.758 19.000 -0.064 0.000 0.968 47 A HN 0.326 nan 8.150 nan 0.000 0.509 48 V N 2.927 122.764 119.914 -0.129 0.000 2.607 48 V HA 0.303 4.438 4.120 0.025 0.000 0.289 48 V C 1.370 177.374 176.094 -0.149 0.000 1.053 48 V CA 0.676 62.855 62.300 -0.202 0.000 0.996 48 V CB 1.417 33.161 31.823 -0.132 0.000 0.995 48 V HN 1.215 nan 8.190 nan 0.000 0.476 49 S N 1.270 116.879 115.700 -0.152 0.000 2.539 49 S HA 0.255 4.740 4.470 0.025 0.000 0.226 49 S C 0.600 175.194 174.600 -0.010 0.000 1.054 49 S CA 0.301 58.459 58.200 -0.070 0.000 0.910 49 S CB 0.547 63.695 63.200 -0.087 0.000 0.818 49 S HN 0.740 nan 8.310 nan 0.000 0.490 50 S N 0.269 115.905 115.700 -0.107 0.000 2.543 50 S HA 0.610 5.095 4.470 0.025 0.000 0.274 50 S C -1.649 172.811 174.600 -0.234 0.000 1.149 50 S CA -0.283 57.769 58.200 -0.247 0.000 0.866 50 S CB 1.538 64.618 63.200 -0.201 0.000 1.111 50 S HN 1.035 nan 8.310 nan 0.000 0.457 51 V N 1.471 121.190 119.914 -0.324 0.000 2.760 51 V HA 0.890 5.025 4.120 0.025 0.000 0.309 51 V C -1.419 174.552 176.094 -0.204 0.000 1.077 51 V CA -0.819 61.360 62.300 -0.203 0.000 0.910 51 V CB 1.950 33.650 31.823 -0.205 0.000 1.008 51 V HN 0.779 nan 8.190 nan 0.000 0.424 52 K N 3.275 123.645 120.400 -0.049 0.000 2.525 52 K HA 0.562 4.897 4.320 0.025 0.000 0.254 52 K C -1.603 175.146 176.600 0.248 0.000 0.934 52 K CA -0.241 56.124 56.287 0.130 0.000 0.802 52 K CB 2.702 35.403 32.500 0.334 0.000 1.295 52 K HN 0.725 nan 8.250 nan 0.000 0.433 53 F N 1.448 121.511 119.950 0.188 0.000 2.396 53 F HA 0.134 4.675 4.527 0.023 0.000 0.343 53 F C 1.434 176.980 175.800 -0.424 0.000 1.104 53 F CA -0.178 57.809 58.000 -0.022 0.000 1.161 53 F CB 1.232 40.156 39.000 -0.128 0.000 1.146 53 F HN 0.434 nan 8.300 nan 0.000 0.522 54 S N 2.929 118.188 115.700 -0.734 0.000 2.572 54 S HA 0.140 4.625 4.470 0.025 0.000 0.279 54 S C -2.041 172.203 174.600 -0.593 0.000 1.341 54 S CA -1.071 56.233 58.200 -1.493 0.000 1.043 54 S CB 1.107 63.335 63.200 -1.619 0.000 0.887 54 S HN 0.392 nan 8.310 nan 0.000 0.516 55 P HA -0.130 nan 4.420 nan 0.000 0.218 55 P C 0.917 178.103 177.300 -0.189 0.000 1.148 55 P CA 1.455 64.441 63.100 -0.190 0.000 0.822 55 P CB -0.306 31.345 31.700 -0.082 0.000 0.784 56 N N -1.794 116.783 118.700 -0.205 0.000 2.449 56 N HA 0.027 4.782 4.740 0.025 0.000 0.191 56 N C 1.196 176.612 175.510 -0.157 0.000 1.161 56 N CA 0.576 53.545 53.050 -0.136 0.000 0.863 56 N CB -0.589 37.849 38.487 -0.081 0.000 0.980 56 N HN 0.027 nan 8.380 nan 0.000 0.458 57 G N 0.953 109.581 108.800 -0.287 0.000 2.196 57 G HA2 -0.317 3.658 3.960 0.025 0.000 0.268 57 G HA3 -0.317 3.658 3.960 0.025 0.000 0.268 57 G C 0.888 175.667 174.900 -0.202 0.000 0.975 57 G CA 0.628 45.514 45.100 -0.357 0.000 0.648 57 G HN 0.449 nan 8.290 nan 0.000 0.538 58 E N -1.105 118.902 120.200 -0.320 0.000 2.158 58 E HA 0.065 4.430 4.350 0.025 0.000 0.191 58 E C 0.907 176.976 176.600 -0.886 0.000 0.982 58 E CA 0.938 56.946 56.400 -0.652 0.000 0.823 58 E CB 0.128 29.258 29.700 -0.951 0.000 0.766 58 E HN 0.766 nan 8.360 nan 0.000 0.468 59 W N -0.171 121.101 121.300 -0.047 0.000 2.929 59 W HA 0.533 5.206 4.660 0.022 0.000 0.345 59 W C -0.796 175.832 176.519 0.182 0.000 1.151 59 W CA -0.996 56.400 57.345 0.085 0.000 1.111 59 W CB 0.749 30.308 29.460 0.166 0.000 1.449 59 W HN -0.229 nan 8.180 nan 0.000 0.572 60 L N 2.156 123.723 121.223 0.573 0.000 2.381 60 L HA 0.873 5.228 4.340 0.025 0.000 0.274 60 L C -0.624 176.582 176.870 0.559 0.000 0.988 60 L CA -0.682 54.364 54.840 0.342 0.000 0.824 60 L CB 1.275 43.356 42.059 0.036 0.000 1.263 60 L HN 0.530 nan 8.230 nan 0.000 0.410 61 A N 3.107 126.240 122.820 0.521 0.000 2.337 61 A HA 0.880 5.215 4.320 0.025 0.000 0.329 61 A C -0.664 177.034 177.584 0.191 0.000 1.146 61 A CA -0.091 52.113 52.037 0.279 0.000 0.800 61 A CB 1.170 20.099 19.000 -0.118 0.000 1.220 61 A HN 0.832 nan 8.150 nan 0.000 0.472 62 S N 0.838 116.682 115.700 0.240 0.000 2.548 62 S HA 0.838 5.323 4.470 0.025 0.000 0.286 62 S C -0.343 174.338 174.600 0.135 0.000 1.098 62 S CA -0.072 58.260 58.200 0.221 0.000 0.930 62 S CB 1.555 65.041 63.200 0.476 0.000 1.070 62 S HN 1.681 nan 8.310 nan 0.000 0.480 63 S N 0.750 116.430 115.700 -0.034 0.000 2.600 63 S HA 0.900 5.384 4.470 0.025 0.000 0.300 63 S C -0.451 173.970 174.600 -0.297 0.000 1.087 63 S CA -0.659 57.474 58.200 -0.110 0.000 0.965 63 S CB 1.599 64.748 63.200 -0.085 0.000 1.089 63 S HN 1.305 nan 8.310 nan 0.000 0.496 64 S N -0.358 115.162 115.700 -0.300 0.000 2.596 64 S HA 0.660 5.144 4.470 0.025 0.000 0.270 64 S C 0.618 175.116 174.600 -0.170 0.000 1.155 64 S CA -0.185 57.806 58.200 -0.350 0.000 0.827 64 S CB 0.986 63.772 63.200 -0.690 0.000 1.130 64 S HN 1.518 nan 8.310 nan 0.000 0.467 65 A N 1.232 123.972 122.820 -0.134 0.000 2.172 65 A HA 0.025 4.359 4.320 0.025 0.000 0.216 65 A C 1.189 178.740 177.584 -0.055 0.000 1.154 65 A CA 1.709 53.693 52.037 -0.088 0.000 0.701 65 A CB -0.841 18.120 19.000 -0.066 0.000 0.789 65 A HN 0.880 nan 8.150 nan 0.000 0.465 66 D N -1.093 119.286 120.400 -0.034 0.000 2.324 66 D HA -0.010 4.645 4.640 0.025 0.000 0.235 66 D C 0.562 176.877 176.300 0.026 0.000 1.095 66 D CA 0.351 54.361 54.000 0.016 0.000 0.871 66 D CB -0.472 40.372 40.800 0.074 0.000 0.906 66 D HN 0.482 nan 8.370 nan 0.000 0.522 67 K N -1.481 118.923 120.400 0.006 0.000 3.500 67 K HA -0.162 4.172 4.320 0.025 0.000 0.313 67 K C -0.271 176.369 176.600 0.066 0.000 1.338 67 K CA 0.683 56.992 56.287 0.037 0.000 0.963 67 K CB -1.815 30.717 32.500 0.053 0.000 1.267 67 K HN 0.316 nan 8.250 nan 0.000 0.448 68 L N 0.845 122.105 121.223 0.062 0.000 2.322 68 L HA 0.636 4.991 4.340 0.025 0.000 0.269 68 L C 0.226 177.142 176.870 0.078 0.000 1.012 68 L CA -1.250 53.624 54.840 0.058 0.000 0.815 68 L CB 1.514 43.626 42.059 0.088 0.000 1.295 68 L HN -0.029 nan 8.230 nan 0.000 0.438 69 I N 1.351 121.888 120.570 -0.055 0.000 2.474 69 I HA 0.395 4.580 4.170 0.025 0.000 0.294 69 I C -0.496 175.559 176.117 -0.102 0.000 1.005 69 I CA -0.557 60.685 61.300 -0.096 0.000 1.113 69 I CB 1.934 39.710 38.000 -0.373 0.000 1.289 69 I HN 0.504 nan 8.210 nan 0.000 0.436 70 K N 6.087 126.489 120.400 0.003 0.000 2.375 70 K HA 0.655 4.990 4.320 0.025 0.000 0.249 70 K C -1.312 175.114 176.600 -0.289 0.000 0.942 70 K CA -0.840 55.319 56.287 -0.213 0.000 0.806 70 K CB 2.717 35.043 32.500 -0.290 0.000 1.227 70 K HN 0.319 nan 8.250 nan 0.000 0.430 71 I N 1.880 122.090 120.570 -0.600 0.000 2.441 71 I HA 0.434 4.619 4.170 0.025 0.000 0.295 71 I C -1.043 174.752 176.117 -0.537 0.000 0.994 71 I CA -0.758 60.312 61.300 -0.383 0.000 1.144 71 I CB 0.935 38.670 38.000 -0.442 0.000 1.314 71 I HN 0.599 nan 8.210 nan 0.000 0.445 72 W N 2.774 124.142 121.300 0.113 0.000 3.033 72 W HA 0.659 5.333 4.660 0.024 0.000 0.336 72 W C 0.417 177.146 176.519 0.349 0.000 1.173 72 W CA -1.118 56.325 57.345 0.164 0.000 1.185 72 W CB 0.968 30.508 29.460 0.134 0.000 1.425 72 W HN 0.649 nan 8.180 nan 0.000 0.536 73 G N 0.624 109.728 108.800 0.506 0.000 2.343 73 G HA2 0.390 4.365 3.960 0.025 0.000 0.254 73 G HA3 0.390 4.365 3.960 0.025 0.000 0.254 73 G C 0.769 175.768 174.900 0.165 0.000 1.277 73 G CA 0.152 45.427 45.100 0.291 0.000 0.909 73 G HN 0.822 nan 8.290 nan 0.000 0.502 74 A N 2.596 125.427 122.820 0.018 0.000 1.969 74 A HA -0.003 4.332 4.320 0.025 0.000 0.218 74 A C 1.711 179.188 177.584 -0.179 0.000 1.169 74 A CA 1.225 53.264 52.037 0.002 0.000 0.635 74 A CB -0.257 18.657 19.000 -0.144 0.000 0.810 74 A HN 0.779 nan 8.150 nan 0.000 0.445 75 Y N -0.229 120.103 120.300 0.053 0.000 2.479 75 Y HA 0.065 4.629 4.550 0.024 0.000 0.283 75 Y C 1.724 177.634 175.900 0.017 0.000 1.109 75 Y CA 0.622 58.736 58.100 0.025 0.000 1.239 75 Y CB 0.144 38.577 38.460 -0.044 0.000 1.108 75 Y HN 0.516 nan 8.280 nan 0.000 0.548 76 D N -2.114 118.271 120.400 -0.025 0.000 2.407 76 D HA 0.191 4.846 4.640 0.025 0.000 0.208 76 D C 1.771 177.532 176.300 -0.898 0.000 1.083 76 D CA 0.581 54.300 54.000 -0.468 0.000 0.844 76 D CB 0.068 40.742 40.800 -0.210 0.000 0.967 76 D HN 0.206 nan 8.370 nan 0.000 0.506 77 G N 1.005 109.587 108.800 -0.364 0.000 2.166 77 G HA2 -0.403 3.572 3.960 0.025 0.000 0.260 77 G HA3 -0.403 3.572 3.960 0.025 0.000 0.260 77 G C 0.240 175.159 174.900 0.032 0.000 0.986 77 G CA 0.444 45.435 45.100 -0.180 0.000 0.683 77 G HN 0.618 nan 8.290 nan 0.000 0.527 78 K N 0.145 120.562 120.400 0.027 0.000 2.416 78 K HA 0.352 4.687 4.320 0.025 0.000 0.283 78 K C 0.470 177.252 176.600 0.304 0.000 1.037 78 K CA -0.879 55.496 56.287 0.145 0.000 0.995 78 K CB -0.012 32.536 32.500 0.079 0.000 0.938 78 K HN 0.131 nan 8.250 nan 0.000 0.475 79 F N 3.932 124.000 119.950 0.197 0.000 2.607 79 F HA -0.046 4.497 4.527 0.026 0.000 0.374 79 F C 1.005 176.746 175.800 -0.098 0.000 1.104 79 F CA 0.471 58.456 58.000 -0.025 0.000 1.296 79 F CB 0.977 39.877 39.000 -0.167 0.000 1.085 79 F HN 0.797 nan 8.300 nan 0.000 0.584 80 E N 3.996 123.533 120.200 -1.105 0.000 2.192 80 E HA 0.200 4.564 4.350 0.025 0.000 0.196 80 E C -0.734 175.149 176.600 -1.195 0.000 0.922 80 E CA 0.649 56.538 56.400 -0.851 0.000 0.924 80 E CB 0.237 29.594 29.700 -0.572 0.000 0.911 80 E HN 0.636 nan 8.360 nan 0.000 0.478 81 K N -1.709 117.801 120.400 -1.484 0.000 2.642 81 K HA 0.433 4.768 4.320 0.025 0.000 0.290 81 K C -1.443 174.780 176.600 -0.628 0.000 1.006 81 K CA -0.841 54.889 56.287 -0.928 0.000 0.869 81 K CB 1.362 33.534 32.500 -0.546 0.000 1.499 81 K HN -0.097 nan 8.250 nan 0.000 0.403 82 T N 1.609 116.014 114.554 -0.248 0.000 2.829 82 T HA 0.525 4.889 4.350 0.025 0.000 0.280 82 T C -0.423 174.132 174.700 -0.241 0.000 0.999 82 T CA -0.665 61.334 62.100 -0.169 0.000 0.983 82 T CB 0.585 69.432 68.868 -0.034 0.000 0.968 82 T HN 0.408 nan 8.240 nan 0.000 0.446 83 I N 2.712 123.083 120.570 -0.332 0.000 2.382 83 I HA 0.405 4.590 4.170 0.025 0.000 0.286 83 I C 0.082 175.915 176.117 -0.474 0.000 1.002 83 I CA -0.432 60.579 61.300 -0.481 0.000 1.135 83 I CB 1.548 39.078 38.000 -0.782 0.000 1.288 83 I HN 0.543 nan 8.210 nan 0.000 0.448 84 S N 3.216 118.741 115.700 -0.292 0.000 2.648 84 S HA 0.875 5.360 4.470 0.025 0.000 0.305 84 S C 0.603 175.253 174.600 0.082 0.000 1.094 84 S CA -0.130 58.002 58.200 -0.114 0.000 0.983 84 S CB 2.100 65.277 63.200 -0.039 0.000 1.101 84 S HN 0.967 nan 8.310 nan 0.000 0.514 85 G N 0.114 109.014 108.800 0.167 0.000 3.685 85 G HA2 -0.026 3.949 3.960 0.025 0.000 0.215 85 G HA3 -0.026 3.949 3.960 0.025 0.000 0.215 85 G C -0.384 174.590 174.900 0.124 0.000 0.987 85 G CA -0.630 44.599 45.100 0.215 0.000 0.884 85 G HN 0.688 nan 8.290 nan 0.000 0.406 86 H N 1.240 120.441 119.070 0.219 0.000 2.790 86 H HA 0.396 4.966 4.556 0.024 0.000 0.358 86 H C 1.275 176.640 175.328 0.062 0.000 1.103 86 H CA 0.671 56.793 56.048 0.124 0.000 1.426 86 H CB 1.270 31.105 29.762 0.121 0.000 1.424 86 H HN 0.126 nan 8.280 nan 0.000 0.599 87 K N 2.068 122.584 120.400 0.193 0.000 2.361 87 K HA 0.160 4.495 4.320 0.025 0.000 0.196 87 K C -0.142 176.494 176.600 0.059 0.000 1.039 87 K CA 0.564 56.909 56.287 0.098 0.000 1.001 87 K CB 0.573 33.117 32.500 0.074 0.000 0.795 87 K HN 0.383 nan 8.250 nan 0.000 0.495 88 L N -1.426 119.823 121.223 0.044 0.000 2.301 88 L HA 0.392 4.747 4.340 0.025 0.000 0.249 88 L C 0.322 177.149 176.870 -0.072 0.000 1.069 88 L CA -1.399 53.422 54.840 -0.033 0.000 0.865 88 L CB 1.199 43.209 42.059 -0.081 0.000 1.467 88 L HN -0.047 nan 8.230 nan 0.000 0.419 89 G N 0.461 109.190 108.800 -0.118 0.000 2.562 89 G HA2 0.324 4.298 3.960 0.025 0.000 0.233 89 G HA3 0.324 4.298 3.960 0.025 0.000 0.233 89 G C -0.561 174.226 174.900 -0.188 0.000 1.266 89 G CA -0.147 44.873 45.100 -0.134 0.000 0.852 89 G HN 0.341 nan 8.290 nan 0.000 0.581 90 I N 0.569 121.037 120.570 -0.169 0.000 2.412 90 I HA 0.186 4.371 4.170 0.025 0.000 0.296 90 I C 0.838 176.851 176.117 -0.173 0.000 0.987 90 I CA -0.455 60.724 61.300 -0.203 0.000 1.180 90 I CB 2.187 40.102 38.000 -0.142 0.000 1.340 90 I HN 0.466 nan 8.210 nan 0.000 0.455 91 S N 2.088 117.672 115.700 -0.194 0.000 2.505 91 S HA 0.139 4.624 4.470 0.025 0.000 0.216 91 S C -0.149 174.340 174.600 -0.184 0.000 1.018 91 S CA 0.092 58.137 58.200 -0.258 0.000 0.911 91 S CB 0.069 62.977 63.200 -0.487 0.000 0.818 91 S HN 0.720 nan 8.310 nan 0.000 0.497 92 D N -0.446 119.902 120.400 -0.088 0.000 2.663 92 D HA 0.496 5.151 4.640 0.025 0.000 0.233 92 D C -1.777 174.545 176.300 0.037 0.000 1.240 92 D CA -0.258 53.765 54.000 0.038 0.000 0.774 92 D CB 2.175 43.032 40.800 0.095 0.000 1.443 92 D HN -0.063 nan 8.370 nan 0.000 0.441 93 V N 0.787 120.730 119.914 0.048 0.000 3.012 93 V HA 0.960 5.095 4.120 0.025 0.000 0.307 93 V C -1.599 174.531 176.094 0.060 0.000 1.166 93 V CA -0.073 62.244 62.300 0.028 0.000 0.974 93 V CB 1.651 33.438 31.823 -0.060 0.000 1.040 93 V HN 0.879 nan 8.190 nan 0.000 0.428 94 A N 4.660 127.540 122.820 0.100 0.000 2.549 94 A HA 0.850 5.185 4.320 0.025 0.000 0.297 94 A C -1.856 175.910 177.584 0.304 0.000 1.061 94 A CA -0.618 51.564 52.037 0.242 0.000 0.690 94 A CB 1.248 20.463 19.000 0.358 0.000 1.287 94 A HN 0.874 nan 8.150 nan 0.000 0.402 95 W N 1.404 122.897 121.300 0.322 0.000 2.381 95 W HA 0.527 5.197 4.660 0.016 0.000 0.329 95 W C 0.984 177.542 176.519 0.065 0.000 1.157 95 W CA 0.262 57.734 57.345 0.211 0.000 1.240 95 W CB 1.512 31.054 29.460 0.138 0.000 1.199 95 W HN 0.823 nan 8.180 nan 0.000 0.579 96 S N -0.030 115.602 115.700 -0.114 0.000 2.617 96 S HA 0.121 4.606 4.470 0.025 0.000 0.269 96 S C 1.210 175.746 174.600 -0.107 0.000 1.292 96 S CA -0.160 57.636 58.200 -0.674 0.000 1.010 96 S CB 1.294 63.912 63.200 -0.970 0.000 0.944 96 S HN 0.573 nan 8.310 nan 0.000 0.536 97 S N 0.293 115.939 115.700 -0.091 0.000 2.419 97 S HA -0.183 4.302 4.470 0.025 0.000 0.235 97 S C 0.972 175.565 174.600 -0.012 0.000 1.019 97 S CA 1.123 59.321 58.200 -0.004 0.000 0.982 97 S CB -0.853 62.348 63.200 0.001 0.000 0.789 97 S HN 0.916 nan 8.310 nan 0.000 0.490 98 D N 0.092 120.475 120.400 -0.028 0.000 2.328 98 D HA 0.232 4.887 4.640 0.025 0.000 0.221 98 D C 0.538 176.856 176.300 0.030 0.000 1.072 98 D CA 0.474 54.471 54.000 -0.004 0.000 0.850 98 D CB -0.435 40.361 40.800 -0.007 0.000 0.922 98 D HN 0.255 nan 8.370 nan 0.000 0.516 99 S N -0.776 114.963 115.700 0.066 0.000 3.127 99 S HA -0.224 4.261 4.470 0.025 0.000 0.281 99 S C 1.057 175.842 174.600 0.308 0.000 1.293 99 S CA 0.889 59.187 58.200 0.164 0.000 1.156 99 S CB -1.590 61.606 63.200 -0.008 0.000 1.389 99 S HN 0.461 nan 8.310 nan 0.000 0.672 100 N N 0.310 119.117 118.700 0.177 0.000 2.395 100 N HA 0.231 4.985 4.740 0.025 0.000 0.175 100 N C 0.541 176.135 175.510 0.141 0.000 1.029 100 N CA 0.804 53.942 53.050 0.147 0.000 0.897 100 N CB 0.088 38.618 38.487 0.071 0.000 0.991 100 N HN 0.515 nan 8.380 nan 0.000 0.441 101 L N 0.424 121.707 121.223 0.100 0.000 2.301 101 L HA 0.568 4.923 4.340 0.025 0.000 0.264 101 L C -0.561 176.385 176.870 0.126 0.000 1.016 101 L CA -0.735 54.163 54.840 0.097 0.000 0.821 101 L CB 2.204 44.299 42.059 0.061 0.000 1.346 101 L HN -0.219 nan 8.230 nan 0.000 0.429 102 L N 1.204 122.562 121.223 0.225 0.000 2.371 102 L HA 0.711 5.065 4.340 0.025 0.000 0.262 102 L C -1.097 176.054 176.870 0.469 0.000 1.006 102 L CA -0.864 54.104 54.840 0.214 0.000 0.818 102 L CB 2.744 44.730 42.059 -0.121 0.000 1.354 102 L HN 0.272 nan 8.230 nan 0.000 0.415 103 V N 1.460 121.598 119.914 0.373 0.000 2.709 103 V HA 0.755 4.889 4.120 0.025 0.000 0.308 103 V C -0.587 175.614 176.094 0.177 0.000 1.062 103 V CA -0.111 62.280 62.300 0.151 0.000 0.901 103 V CB 2.267 33.925 31.823 -0.277 0.000 1.003 103 V HN 0.877 nan 8.190 nan 0.000 0.425 104 S N 5.234 121.086 115.700 0.252 0.000 2.566 104 S HA 0.950 5.435 4.470 0.025 0.000 0.298 104 S C -0.462 174.229 174.600 0.152 0.000 1.083 104 S CA -0.317 58.039 58.200 0.260 0.000 0.978 104 S CB 1.977 65.479 63.200 0.504 0.000 1.073 104 S HN 1.727 nan 8.310 nan 0.000 0.491 105 A N 1.156 123.990 122.820 0.022 0.000 2.318 105 A HA 0.835 5.170 4.320 0.025 0.000 0.317 105 A C -0.133 177.334 177.584 -0.195 0.000 1.159 105 A CA -0.670 51.341 52.037 -0.044 0.000 0.799 105 A CB 1.301 20.307 19.000 0.010 0.000 1.194 105 A HN 1.013 nan 8.150 nan 0.000 0.479 106 S N 0.714 116.249 115.700 -0.274 0.000 2.634 106 S HA 0.463 4.948 4.470 0.025 0.000 0.296 106 S C -0.083 174.415 174.600 -0.169 0.000 1.104 106 S CA -0.443 57.537 58.200 -0.366 0.000 0.920 106 S CB 1.460 64.161 63.200 -0.831 0.000 1.111 106 S HN 0.564 nan 8.310 nan 0.000 0.493 107 D N 1.204 121.464 120.400 -0.232 0.000 2.350 107 D HA -0.008 4.647 4.640 0.025 0.000 0.216 107 D C 0.915 177.179 176.300 -0.060 0.000 0.968 107 D CA 0.897 54.712 54.000 -0.308 0.000 0.894 107 D CB -0.094 40.316 40.800 -0.649 0.000 0.909 107 D HN 0.711 nan 8.370 nan 0.000 0.520 108 D N 0.050 120.434 120.400 -0.025 0.000 2.352 108 D HA -0.076 4.578 4.640 0.025 0.000 0.232 108 D C 0.301 176.668 176.300 0.112 0.000 1.055 108 D CA 0.084 54.123 54.000 0.064 0.000 0.891 108 D CB -0.236 40.621 40.800 0.097 0.000 0.897 108 D HN 0.033 nan 8.370 nan 0.000 0.529 109 K N -1.406 119.073 120.400 0.132 0.000 3.446 109 K HA -0.169 4.166 4.320 0.025 0.000 0.312 109 K C 0.063 176.761 176.600 0.163 0.000 1.329 109 K CA 1.258 57.647 56.287 0.171 0.000 0.935 109 K CB -2.574 30.030 32.500 0.174 0.000 1.281 109 K HN 0.594 nan 8.250 nan 0.000 0.457 110 T N -1.764 112.863 114.554 0.122 0.000 2.926 110 T HA 0.784 5.149 4.350 0.025 0.000 0.289 110 T C -0.323 174.423 174.700 0.077 0.000 1.054 110 T CA -1.112 61.037 62.100 0.083 0.000 1.015 110 T CB 2.075 70.984 68.868 0.070 0.000 1.167 110 T HN 0.077 nan 8.240 nan 0.000 0.526 111 L N 0.446 121.629 121.223 -0.065 0.000 2.341 111 L HA 0.693 5.048 4.340 0.025 0.000 0.267 111 L C -0.169 176.597 176.870 -0.174 0.000 1.009 111 L CA -0.790 53.999 54.840 -0.086 0.000 0.819 111 L CB 2.259 44.125 42.059 -0.321 0.000 1.323 111 L HN 0.686 nan 8.230 nan 0.000 0.425 112 K N 2.486 122.788 120.400 -0.164 0.000 2.378 112 K HA 0.647 4.982 4.320 0.025 0.000 0.252 112 K C -1.366 174.864 176.600 -0.616 0.000 0.931 112 K CA -0.527 55.415 56.287 -0.575 0.000 0.794 112 K CB 2.493 34.365 32.500 -1.045 0.000 1.181 112 K HN 0.403 nan 8.250 nan 0.000 0.425 113 I N 2.549 122.750 120.570 -0.615 0.000 2.336 113 I HA 0.350 4.535 4.170 0.025 0.000 0.292 113 I C -1.000 174.875 176.117 -0.403 0.000 0.991 113 I CA -0.654 60.462 61.300 -0.307 0.000 1.227 113 I CB 0.689 38.612 38.000 -0.130 0.000 1.366 113 I HN 0.414 nan 8.210 nan 0.000 0.466 114 W N 4.131 125.431 121.300 0.000 0.000 2.666 114 W HA 0.363 5.038 4.660 0.025 0.000 0.334 114 W C -0.407 176.099 176.519 -0.022 0.000 1.051 114 W CA -0.708 56.614 57.345 -0.039 0.000 1.224 114 W CB 0.868 30.276 29.460 -0.087 0.000 1.405 114 W HN 0.345 nan 8.180 nan 0.000 0.513 115 D N 1.208 121.733 120.400 0.208 0.000 2.347 115 D HA 0.223 4.877 4.640 0.025 0.000 0.235 115 D C 0.728 177.075 176.300 0.079 0.000 1.149 115 D CA -0.155 53.913 54.000 0.114 0.000 0.850 115 D CB 1.523 42.366 40.800 0.071 0.000 1.061 115 D HN 0.179 nan 8.370 nan 0.000 0.487 116 V N 3.307 123.248 119.914 0.044 0.000 2.287 116 V HA -0.268 3.867 4.120 0.025 0.000 0.248 116 V C 2.454 178.494 176.094 -0.090 0.000 1.053 116 V CA 2.176 64.446 62.300 -0.050 0.000 1.027 116 V CB -0.882 30.934 31.823 -0.011 0.000 0.646 116 V HN 0.772 nan 8.190 nan 0.000 0.447 117 S N 1.233 116.908 115.700 -0.042 0.000 2.368 117 S HA -0.206 4.279 4.470 0.025 0.000 0.225 117 S C 2.011 176.574 174.600 -0.061 0.000 1.030 117 S CA 1.793 59.957 58.200 -0.060 0.000 0.999 117 S CB -0.629 62.566 63.200 -0.009 0.000 0.844 117 S HN 0.747 nan 8.310 nan 0.000 0.459 118 S N -0.003 115.680 115.700 -0.029 0.000 2.486 118 S HA 0.475 4.960 4.470 0.025 0.000 0.220 118 S C 1.765 176.351 174.600 -0.024 0.000 1.011 118 S CA 0.617 58.804 58.200 -0.022 0.000 0.921 118 S CB -0.418 62.784 63.200 0.002 0.000 0.785 118 S HN 1.539 nan 8.310 nan 0.000 0.517 119 G N 1.393 110.182 108.800 -0.018 0.000 2.179 119 G HA2 -0.270 3.705 3.960 0.025 0.000 0.260 119 G HA3 -0.270 3.705 3.960 0.025 0.000 0.260 119 G C -0.019 174.956 174.900 0.126 0.000 0.977 119 G CA 0.254 45.347 45.100 -0.011 0.000 0.641 119 G HN 0.600 nan 8.290 nan 0.000 0.533 120 K N -0.065 120.406 120.400 0.117 0.000 2.382 120 K HA 0.378 4.713 4.320 0.025 0.000 0.275 120 K C 0.569 177.275 176.600 0.177 0.000 1.009 120 K CA 0.108 56.470 56.287 0.124 0.000 0.970 120 K CB 1.075 33.604 32.500 0.049 0.000 0.934 120 K HN 0.309 nan 8.250 nan 0.000 0.479 121 C N 5.852 125.176 119.300 0.039 0.000 2.256 121 C HA 0.241 4.716 4.460 0.025 0.000 0.333 121 C C 1.636 176.482 174.990 -0.239 0.000 1.183 121 C CA -0.657 58.166 59.018 -0.324 0.000 1.692 121 C CB -1.659 25.743 27.740 -0.563 0.000 2.274 121 C HN 0.850 nan 8.230 nan 0.000 0.509 122 L N 3.726 124.825 121.223 -0.206 0.000 2.109 122 L HA 0.134 4.489 4.340 0.025 0.000 0.207 122 L C 1.040 177.815 176.870 -0.158 0.000 1.086 122 L CA 1.233 55.997 54.840 -0.127 0.000 0.760 122 L CB -0.387 41.634 42.059 -0.063 0.000 0.910 122 L HN 0.588 nan 8.230 nan 0.000 0.437 123 K N -0.443 119.810 120.400 -0.245 0.000 2.546 123 K HA 0.398 4.733 4.320 0.025 0.000 0.264 123 K C -1.145 175.258 176.600 -0.328 0.000 0.937 123 K CA -0.313 55.839 56.287 -0.224 0.000 0.833 123 K CB 2.289 34.696 32.500 -0.155 0.000 1.378 123 K HN -0.320 nan 8.250 nan 0.000 0.432 124 T N 2.396 116.790 114.554 -0.267 0.000 2.791 124 T HA 0.451 4.815 4.350 0.025 0.000 0.288 124 T C 0.014 174.569 174.700 -0.241 0.000 0.999 124 T CA -0.620 61.310 62.100 -0.284 0.000 0.952 124 T CB 0.445 69.180 68.868 -0.223 0.000 0.938 124 T HN 0.229 nan 8.240 nan 0.000 0.444 125 L N 4.368 125.370 121.223 -0.368 0.000 2.261 125 L HA 0.451 4.806 4.340 0.025 0.000 0.289 125 L C 0.510 177.165 176.870 -0.358 0.000 1.059 125 L CA -0.412 54.089 54.840 -0.565 0.000 0.816 125 L CB 0.272 41.517 42.059 -1.356 0.000 1.191 125 L HN 0.353 nan 8.230 nan 0.000 0.431 126 K N 2.203 122.598 120.400 -0.008 0.000 2.221 126 K HA 0.693 5.027 4.320 0.025 0.000 0.258 126 K C 0.497 177.315 176.600 0.363 0.000 0.944 126 K CA -0.255 56.121 56.287 0.148 0.000 0.823 126 K CB 2.365 34.918 32.500 0.088 0.000 1.113 126 K HN 0.752 nan 8.250 nan 0.000 0.431 127 G N 1.229 110.223 108.800 0.325 0.000 3.847 127 G HA2 -0.099 3.876 3.960 0.025 0.000 0.189 127 G HA3 -0.099 3.876 3.960 0.025 0.000 0.189 127 G C -0.269 174.694 174.900 0.105 0.000 0.907 127 G CA -0.464 44.749 45.100 0.189 0.000 0.893 127 G HN 0.534 nan 8.290 nan 0.000 0.379 128 H N 1.822 121.051 119.070 0.265 0.000 2.790 128 H HA 0.345 4.916 4.556 0.024 0.000 0.358 128 H C 1.486 176.883 175.328 0.116 0.000 1.103 128 H CA 1.160 57.314 56.048 0.178 0.000 1.426 128 H CB 1.700 31.594 29.762 0.220 0.000 1.424 128 H HN 0.338 nan 8.280 nan 0.000 0.599 129 S N 1.731 117.562 115.700 0.218 0.000 2.556 129 S HA 0.070 4.555 4.470 0.025 0.000 0.216 129 S C 0.691 175.337 174.600 0.076 0.000 0.970 129 S CA -0.389 57.880 58.200 0.116 0.000 0.912 129 S CB 0.384 63.624 63.200 0.067 0.000 0.790 129 S HN 0.551 nan 8.310 nan 0.000 0.504 130 N N -0.043 118.716 118.700 0.098 0.000 3.039 130 N HA 0.311 5.066 4.740 0.025 0.000 0.257 130 N C -1.478 174.086 175.510 0.089 0.000 1.497 130 N CA -0.951 52.089 53.050 -0.017 0.000 0.861 130 N CB 0.655 39.094 38.487 -0.080 0.000 1.479 130 N HN 0.217 nan 8.380 nan 0.000 0.547 131 Y N 0.106 120.408 120.300 0.003 0.000 2.987 131 Y HA -0.017 4.547 4.550 0.024 0.000 0.339 131 Y C 0.652 176.570 175.900 0.030 0.000 1.272 131 Y CA -0.506 57.562 58.100 -0.053 0.000 1.562 131 Y CB 0.244 38.524 38.460 -0.299 0.000 1.253 131 Y HN -0.028 nan 8.280 nan 0.000 0.604 132 V N 5.274 125.296 119.914 0.180 0.000 2.407 132 V HA 0.009 4.143 4.120 0.025 0.000 0.278 132 V C 0.055 176.274 176.094 0.209 0.000 1.037 132 V CA -0.236 62.123 62.300 0.099 0.000 0.900 132 V CB 1.032 32.896 31.823 0.069 0.000 0.983 132 V HN 0.803 nan 8.190 nan 0.000 0.459 133 F N 3.964 123.978 119.950 0.107 0.000 2.602 133 F HA 0.296 4.838 4.527 0.025 0.000 0.284 133 F C 0.934 176.818 175.800 0.139 0.000 1.111 133 F CA -0.193 57.904 58.000 0.160 0.000 1.405 133 F CB 0.648 39.834 39.000 0.310 0.000 1.121 133 F HN 0.612 nan 8.300 nan 0.000 0.603 134 C N -0.358 119.076 119.300 0.223 0.000 2.994 134 C HA 0.813 5.288 4.460 0.025 0.000 0.305 134 C C -0.563 174.530 174.990 0.172 0.000 1.251 134 C CA -1.332 57.790 59.018 0.173 0.000 1.478 134 C CB 0.843 28.728 27.740 0.242 0.000 1.922 134 C HN 0.536 nan 8.230 nan 0.000 0.472 135 C N 1.362 120.774 119.300 0.187 0.000 3.307 135 C HA 0.922 5.397 4.460 0.025 0.000 0.333 135 C C -1.503 173.622 174.990 0.225 0.000 1.291 135 C CA -0.308 58.812 59.018 0.169 0.000 1.273 135 C CB 1.255 29.047 27.740 0.086 0.000 1.580 135 C HN 1.149 nan 8.230 nan 0.000 0.481 136 N N -0.308 118.527 118.700 0.225 0.000 2.935 136 N HA 0.560 5.315 4.740 0.025 0.000 0.248 136 N C -1.770 173.943 175.510 0.337 0.000 1.276 136 N CA -0.336 52.924 53.050 0.350 0.000 0.906 136 N CB 1.545 40.332 38.487 0.499 0.000 1.564 136 N HN 0.739 nan 8.380 nan 0.000 0.500 137 F N 1.109 121.263 119.950 0.339 0.000 2.370 137 F HA 0.336 4.869 4.527 0.010 0.000 0.324 137 F C 1.426 177.311 175.800 0.141 0.000 1.116 137 F CA -0.493 57.646 58.000 0.231 0.000 1.123 137 F CB 0.746 39.840 39.000 0.157 0.000 1.238 137 F HN 0.431 nan 8.300 nan 0.000 0.536 138 N N 1.450 120.099 118.700 -0.085 0.000 2.413 138 N HA 0.272 5.027 4.740 0.025 0.000 0.266 138 N C -2.411 172.991 175.510 -0.179 0.000 1.238 138 N CA -2.017 50.609 53.050 -0.707 0.000 0.972 138 N CB -0.227 37.337 38.487 -1.539 0.000 1.210 138 N HN 0.119 nan 8.380 nan 0.000 0.547 139 P HA -0.143 nan 4.420 nan 0.000 0.216 139 P C 0.796 178.067 177.300 -0.049 0.000 1.150 139 P CA 1.839 64.905 63.100 -0.057 0.000 0.843 139 P CB 0.145 31.807 31.700 -0.065 0.000 0.787 140 Q N -1.486 118.267 119.800 -0.080 0.000 2.444 140 Q HA 0.103 4.458 4.340 0.025 0.000 0.206 140 Q C 0.385 176.374 176.000 -0.018 0.000 0.948 140 Q CA 0.146 55.922 55.803 -0.046 0.000 0.946 140 Q CB -0.235 28.473 28.738 -0.050 0.000 1.027 140 Q HN 0.070 nan 8.270 nan 0.000 0.513 141 S N 1.729 117.434 115.700 0.009 0.000 3.419 141 S HA -0.177 4.308 4.470 0.025 0.000 0.350 141 S C 0.766 175.468 174.600 0.170 0.000 1.128 141 S CA 1.039 59.302 58.200 0.105 0.000 0.999 141 S CB -1.237 61.886 63.200 -0.128 0.000 0.923 141 S HN 0.708 nan 8.310 nan 0.000 0.522 142 N N 0.220 118.979 118.700 0.099 0.000 2.282 142 N HA 0.175 4.930 4.740 0.025 0.000 0.185 142 N C 0.196 175.775 175.510 0.115 0.000 1.099 142 N CA 0.088 53.195 53.050 0.095 0.000 0.878 142 N CB 0.241 38.751 38.487 0.039 0.000 0.993 142 N HN 0.509 nan 8.380 nan 0.000 0.481 143 L N 0.635 121.919 121.223 0.102 0.000 2.371 143 L HA 0.600 4.955 4.340 0.025 0.000 0.262 143 L C -0.826 176.149 176.870 0.175 0.000 1.006 143 L CA -0.920 53.995 54.840 0.125 0.000 0.818 143 L CB 2.656 44.755 42.059 0.067 0.000 1.354 143 L HN -0.151 nan 8.230 nan 0.000 0.415 144 I N 1.448 122.167 120.570 0.248 0.000 2.545 144 I HA 0.485 4.670 4.170 0.025 0.000 0.292 144 I C -0.933 175.462 176.117 0.463 0.000 1.040 144 I CA -0.821 60.603 61.300 0.206 0.000 1.068 144 I CB 2.707 40.646 38.000 -0.101 0.000 1.251 144 I HN 0.197 nan 8.210 nan 0.000 0.424 145 V N 5.640 125.820 119.914 0.443 0.000 2.628 145 V HA 0.772 4.907 4.120 0.025 0.000 0.306 145 V C -0.419 175.836 176.094 0.269 0.000 1.045 145 V CA -0.018 62.451 62.300 0.282 0.000 0.905 145 V CB 2.060 33.813 31.823 -0.117 0.000 0.997 145 V HN 0.865 nan 8.190 nan 0.000 0.436 146 S N 4.132 120.035 115.700 0.338 0.000 2.569 146 S HA 0.923 5.407 4.470 0.025 0.000 0.280 146 S C -0.362 174.412 174.600 0.290 0.000 1.111 146 S CA -0.244 58.170 58.200 0.357 0.000 0.887 146 S CB 1.827 65.376 63.200 0.581 0.000 1.095 146 S HN 1.427 nan 8.310 nan 0.000 0.476 147 G N -0.025 108.884 108.800 0.182 0.000 2.495 147 G HA2 0.655 4.630 3.960 0.025 0.000 0.318 147 G HA3 0.655 4.630 3.960 0.025 0.000 0.318 147 G C -0.982 173.919 174.900 0.003 0.000 1.257 147 G CA -0.648 44.516 45.100 0.107 0.000 0.962 147 G HN 0.938 nan 8.290 nan 0.000 0.483 148 S N 0.405 116.050 115.700 -0.092 0.000 2.667 148 S HA 0.570 5.055 4.470 0.025 0.000 0.292 148 S C 0.065 174.708 174.600 0.072 0.000 1.126 148 S CA -0.598 57.544 58.200 -0.097 0.000 0.881 148 S CB 1.098 63.951 63.200 -0.578 0.000 1.132 148 S HN 0.321 nan 8.310 nan 0.000 0.492 149 F N 1.794 121.697 119.950 -0.079 0.000 2.699 149 F HA 0.069 4.610 4.527 0.023 0.000 0.298 149 F C 1.770 177.503 175.800 -0.112 0.000 1.154 149 F CA 0.908 58.835 58.000 -0.122 0.000 1.457 149 F CB -0.158 38.741 39.000 -0.169 0.000 1.106 149 F HN 0.715 nan 8.300 nan 0.000 0.585 150 D N -0.574 119.871 120.400 0.076 0.000 2.352 150 D HA -0.120 4.535 4.640 0.025 0.000 0.232 150 D C 0.493 176.811 176.300 0.031 0.000 1.055 150 D CA 0.494 54.526 54.000 0.053 0.000 0.891 150 D CB -0.726 40.141 40.800 0.111 0.000 0.897 150 D HN 0.461 nan 8.370 nan 0.000 0.529 151 E N -1.504 118.697 120.200 0.002 0.000 3.801 151 E HA -0.206 4.159 4.350 0.025 0.000 0.319 151 E C -0.308 176.321 176.600 0.048 0.000 0.784 151 E CA 0.897 57.304 56.400 0.011 0.000 1.183 151 E CB -2.067 27.635 29.700 0.003 0.000 1.601 151 E HN 0.555 nan 8.360 nan 0.000 0.441 152 S N -0.662 115.077 115.700 0.064 0.000 2.704 152 S HA 0.750 5.235 4.470 0.025 0.000 0.305 152 S C -0.111 174.541 174.600 0.086 0.000 1.107 152 S CA -0.752 57.472 58.200 0.039 0.000 0.993 152 S CB 2.779 66.008 63.200 0.048 0.000 1.110 152 S HN 0.062 nan 8.310 nan 0.000 0.534 153 V N 1.468 121.350 119.914 -0.052 0.000 2.540 153 V HA 0.585 4.719 4.120 0.025 0.000 0.302 153 V C -0.180 175.852 176.094 -0.103 0.000 1.035 153 V CA -0.673 61.594 62.300 -0.054 0.000 0.873 153 V CB 1.590 33.238 31.823 -0.292 0.000 0.992 153 V HN 0.897 nan 8.190 nan 0.000 0.428 154 R N 3.993 124.496 120.500 0.006 0.000 2.711 154 R HA 0.741 5.096 4.340 0.025 0.000 0.284 154 R C -1.283 174.875 176.300 -0.238 0.000 0.968 154 R CA -0.755 55.171 56.100 -0.290 0.000 0.924 154 R CB 2.474 32.392 30.300 -0.636 0.000 1.162 154 R HN 0.583 nan 8.270 nan 0.000 0.465 155 I N 2.016 122.345 120.570 -0.401 0.000 2.389 155 I HA 0.366 4.551 4.170 0.025 0.000 0.288 155 I C -1.097 174.870 176.117 -0.251 0.000 0.999 155 I CA -0.607 60.618 61.300 -0.125 0.000 1.129 155 I CB 1.169 39.151 38.000 -0.030 0.000 1.288 155 I HN 0.380 nan 8.210 nan 0.000 0.444 156 W N 3.779 125.103 121.300 0.040 0.000 2.706 156 W HA 0.412 5.080 4.660 0.013 0.000 0.346 156 W C -0.301 176.234 176.519 0.028 0.000 1.071 156 W CA -0.757 56.596 57.345 0.012 0.000 1.206 156 W CB 0.679 30.133 29.460 -0.011 0.000 1.413 156 W HN 0.346 nan 8.180 nan 0.000 0.542 157 D N 0.673 121.224 120.400 0.251 0.000 2.295 157 D HA 0.222 4.877 4.640 0.025 0.000 0.248 157 D C 0.714 177.109 176.300 0.158 0.000 1.154 157 D CA -0.145 53.952 54.000 0.161 0.000 0.857 157 D CB 1.618 42.481 40.800 0.106 0.000 1.117 157 D HN 0.169 nan 8.370 nan 0.000 0.468 158 V N 5.097 125.099 119.914 0.146 0.000 2.295 158 V HA -0.286 3.849 4.120 0.025 0.000 0.246 158 V C 2.354 178.507 176.094 0.099 0.000 1.049 158 V CA 2.286 64.669 62.300 0.140 0.000 1.024 158 V CB -0.756 31.202 31.823 0.225 0.000 0.648 158 V HN 0.735 nan 8.190 nan 0.000 0.447 159 K N 1.307 121.759 120.400 0.086 0.000 2.057 159 K HA -0.188 4.147 4.320 0.025 0.000 0.207 159 K C 1.957 178.584 176.600 0.044 0.000 1.049 159 K CA 2.089 58.411 56.287 0.059 0.000 0.931 159 K CB -0.838 31.692 32.500 0.050 0.000 0.714 159 K HN 0.590 nan 8.250 nan 0.000 0.440 160 T N -3.787 110.798 114.554 0.053 0.000 3.051 160 T HA 0.245 4.610 4.350 0.025 0.000 0.255 160 T C 1.568 176.299 174.700 0.052 0.000 1.085 160 T CA 0.372 62.499 62.100 0.045 0.000 1.109 160 T CB 0.114 69.010 68.868 0.046 0.000 0.921 160 T HN 0.526 nan 8.240 nan 0.000 0.488 161 G N 2.376 111.221 108.800 0.075 0.000 2.148 161 G HA2 -0.298 3.676 3.960 0.025 0.000 0.254 161 G HA3 -0.298 3.676 3.960 0.025 0.000 0.254 161 G C -0.052 174.965 174.900 0.195 0.000 0.981 161 G CA 0.469 45.619 45.100 0.083 0.000 0.670 161 G HN 1.030 nan 8.290 nan 0.000 0.528 162 K N -0.758 119.753 120.400 0.184 0.000 2.118 162 K HA 0.638 4.973 4.320 0.025 0.000 0.267 162 K C 0.392 177.107 176.600 0.191 0.000 0.991 162 K CA -0.560 55.835 56.287 0.179 0.000 0.916 162 K CB 1.547 34.093 32.500 0.076 0.000 1.041 162 K HN 0.322 nan 8.250 nan 0.000 0.455 163 C N 4.966 124.279 119.300 0.021 0.000 2.499 163 C HA 0.245 4.719 4.460 0.025 0.000 0.386 163 C C 1.410 176.240 174.990 -0.267 0.000 1.293 163 C CA -0.625 58.139 59.018 -0.423 0.000 1.884 163 C CB -1.413 25.801 27.740 -0.876 0.000 2.509 163 C HN 0.981 nan 8.230 nan 0.000 0.566 164 L N 3.767 124.845 121.223 -0.242 0.000 2.253 164 L HA 0.261 4.616 4.340 0.025 0.000 0.205 164 L C 1.053 177.820 176.870 -0.173 0.000 1.078 164 L CA 0.912 55.667 54.840 -0.142 0.000 0.805 164 L CB -0.351 41.670 42.059 -0.064 0.000 0.963 164 L HN 0.627 nan 8.230 nan 0.000 0.459 165 K N -0.663 119.588 120.400 -0.249 0.000 2.527 165 K HA 0.428 4.763 4.320 0.025 0.000 0.260 165 K C -1.285 175.125 176.600 -0.316 0.000 0.937 165 K CA -0.430 55.720 56.287 -0.227 0.000 0.826 165 K CB 2.691 35.100 32.500 -0.152 0.000 1.359 165 K HN -0.289 nan 8.250 nan 0.000 0.434 166 T N 2.632 117.023 114.554 -0.272 0.000 2.840 166 T HA 0.428 4.793 4.350 0.025 0.000 0.287 166 T C -0.635 173.915 174.700 -0.250 0.000 0.991 166 T CA -0.670 61.259 62.100 -0.285 0.000 0.964 166 T CB 0.464 69.178 68.868 -0.256 0.000 0.954 166 T HN 0.254 nan 8.240 nan 0.000 0.438 167 L N 5.532 126.565 121.223 -0.317 0.000 2.282 167 L HA 0.430 4.784 4.340 0.025 0.000 0.288 167 L C -1.887 174.765 176.870 -0.364 0.000 1.033 167 L CA -2.323 52.265 54.840 -0.421 0.000 0.807 167 L CB 1.423 43.004 42.059 -0.795 0.000 1.209 167 L HN 0.355 nan 8.230 nan 0.000 0.423 168 P HA 0.101 nan 4.420 nan 0.000 0.225 168 P C 0.543 177.755 177.300 -0.147 0.000 1.813 168 P CA -0.115 62.902 63.100 -0.138 0.000 1.013 168 P CB 0.906 32.565 31.700 -0.069 0.000 1.961 169 A N 1.641 124.287 122.820 -0.291 0.000 1.898 169 A HA -0.081 4.253 4.320 0.025 0.000 0.216 169 A C 1.042 178.448 177.584 -0.296 0.000 1.181 169 A CA 1.229 53.072 52.037 -0.323 0.000 0.620 169 A CB -0.547 18.152 19.000 -0.502 0.000 0.819 169 A HN 0.438 nan 8.150 nan 0.000 0.442 170 H N -2.577 116.525 119.070 0.054 0.000 2.931 170 H HA 0.416 4.986 4.556 0.024 0.000 0.331 170 H C -0.133 175.197 175.328 0.004 0.000 1.273 170 H CA 0.130 56.205 56.048 0.045 0.000 1.171 170 H CB 1.287 31.061 29.762 0.020 0.000 1.898 170 H HN 0.263 nan 8.280 nan 0.000 0.562 171 S N -0.070 115.716 115.700 0.142 0.000 2.664 171 S HA 0.293 4.778 4.470 0.025 0.000 0.245 171 S C -0.236 174.368 174.600 0.006 0.000 1.019 171 S CA -0.407 57.823 58.200 0.050 0.000 0.996 171 S CB 0.344 63.564 63.200 0.034 0.000 0.878 171 S HN 0.461 nan 8.310 nan 0.000 0.493 172 D N 0.684 121.079 120.400 -0.008 0.000 2.671 172 D HA 0.374 5.029 4.640 0.025 0.000 0.273 172 D C -3.277 172.910 176.300 -0.188 0.000 1.264 172 D CA -1.450 52.485 54.000 -0.108 0.000 0.788 172 D CB 1.584 42.338 40.800 -0.076 0.000 1.324 172 D HN -0.128 nan 8.370 nan 0.000 0.424 173 P HA -0.002 nan 4.420 nan 0.000 0.263 173 P C -0.347 176.743 177.300 -0.350 0.000 1.175 173 P CA -0.002 62.726 63.100 -0.619 0.000 0.761 173 P CB 0.505 31.270 31.700 -1.559 0.000 0.794 174 V N 3.372 123.138 119.914 -0.246 0.000 2.408 174 V HA 0.042 4.177 4.120 0.025 0.000 0.267 174 V C 1.498 177.551 176.094 -0.068 0.000 1.047 174 V CA 0.589 62.799 62.300 -0.150 0.000 0.937 174 V CB 0.563 32.380 31.823 -0.009 0.000 0.999 174 V HN 0.684 nan 8.190 nan 0.000 0.472 175 S N 3.418 119.070 115.700 -0.081 0.000 2.458 175 S HA 0.444 4.929 4.470 0.025 0.000 0.223 175 S C 0.668 175.420 174.600 0.253 0.000 1.019 175 S CA 0.400 58.655 58.200 0.091 0.000 0.937 175 S CB 0.319 63.477 63.200 -0.070 0.000 0.788 175 S HN 1.185 nan 8.310 nan 0.000 0.511 176 A N 0.604 123.469 122.820 0.075 0.000 2.604 176 A HA 0.691 5.026 4.320 0.025 0.000 0.295 176 A C -1.095 176.498 177.584 0.014 0.000 1.067 176 A CA -0.450 51.609 52.037 0.037 0.000 0.683 176 A CB 1.493 20.381 19.000 -0.186 0.000 1.281 176 A HN 1.116 nan 8.150 nan 0.000 0.407 177 V N -0.579 119.375 119.914 0.066 0.000 2.851 177 V HA 0.915 5.050 4.120 0.025 0.000 0.307 177 V C -1.010 175.189 176.094 0.175 0.000 1.129 177 V CA -0.524 61.821 62.300 0.076 0.000 0.932 177 V CB 1.409 33.271 31.823 0.066 0.000 1.024 177 V HN 1.588 nan 8.190 nan 0.000 0.426 178 H N 2.810 121.890 119.070 0.018 0.000 3.085 178 H HA 0.714 5.286 4.556 0.026 0.000 0.356 178 H C -1.970 173.493 175.328 0.225 0.000 1.178 178 H CA -0.813 55.334 56.048 0.165 0.000 1.214 178 H CB 1.844 31.717 29.762 0.185 0.000 1.881 178 H HN 0.685 nan 8.280 nan 0.000 0.538 179 F N 3.171 123.036 119.950 -0.142 0.000 2.377 179 F HA 0.233 4.785 4.527 0.042 0.000 0.328 179 F C 1.209 176.769 175.800 -0.400 0.000 1.094 179 F CA -0.387 57.532 58.000 -0.134 0.000 1.093 179 F CB 0.789 39.737 39.000 -0.086 0.000 1.214 179 F HN 0.668 nan 8.300 nan 0.000 0.518 180 N N 1.790 120.260 118.700 -0.383 0.000 2.366 180 N HA 0.136 4.890 4.740 0.025 0.000 0.277 180 N C 1.005 176.309 175.510 -0.342 0.000 1.275 180 N CA -0.453 52.046 53.050 -0.919 0.000 0.964 180 N CB 0.189 37.837 38.487 -1.398 0.000 1.167 180 N HN 0.650 nan 8.380 nan 0.000 0.568 181 R N -0.735 119.601 120.500 -0.273 0.000 2.119 181 R HA -0.188 4.167 4.340 0.025 0.000 0.246 181 R C 0.571 176.820 176.300 -0.085 0.000 1.146 181 R CA 2.355 58.387 56.100 -0.113 0.000 0.962 181 R CB -0.245 30.009 30.300 -0.077 0.000 0.863 181 R HN 0.822 nan 8.270 nan 0.000 0.442 182 D N -2.377 117.965 120.400 -0.096 0.000 2.398 182 D HA 0.075 4.729 4.640 0.025 0.000 0.210 182 D C 0.960 177.222 176.300 -0.063 0.000 1.094 182 D CA 0.740 54.701 54.000 -0.065 0.000 0.839 182 D CB 0.575 41.347 40.800 -0.047 0.000 0.963 182 D HN 0.365 nan 8.370 nan 0.000 0.506 183 G N 0.963 109.728 108.800 -0.059 0.000 2.184 183 G HA2 -0.386 3.589 3.960 0.025 0.000 0.264 183 G HA3 -0.386 3.589 3.960 0.025 0.000 0.264 183 G C 1.159 176.130 174.900 0.119 0.000 0.975 183 G CA 0.931 46.029 45.100 -0.004 0.000 0.642 183 G HN 0.636 nan 8.290 nan 0.000 0.536 184 S N -0.943 114.785 115.700 0.048 0.000 2.489 184 S HA 0.482 4.967 4.470 0.025 0.000 0.228 184 S C 0.929 175.584 174.600 0.091 0.000 0.995 184 S CA 0.840 59.078 58.200 0.064 0.000 0.934 184 S CB 0.215 63.428 63.200 0.022 0.000 0.771 184 S HN 0.653 nan 8.310 nan 0.000 0.522 185 L N 0.564 121.825 121.223 0.064 0.000 2.354 185 L HA 0.670 5.025 4.340 0.025 0.000 0.264 185 L C -0.869 176.065 176.870 0.106 0.000 1.008 185 L CA -0.984 53.894 54.840 0.063 0.000 0.819 185 L CB 2.062 44.099 42.059 -0.038 0.000 1.339 185 L HN 0.100 nan 8.230 nan 0.000 0.420 186 I N 1.640 122.295 120.570 0.142 0.000 2.498 186 I HA 0.448 4.633 4.170 0.025 0.000 0.290 186 I C -0.891 175.377 176.117 0.251 0.000 1.032 186 I CA -0.802 60.541 61.300 0.073 0.000 1.073 186 I CB 2.603 40.532 38.000 -0.119 0.000 1.251 186 I HN 0.201 nan 8.210 nan 0.000 0.426 187 V N 5.980 126.016 119.914 0.203 0.000 2.513 187 V HA 0.739 4.874 4.120 0.025 0.000 0.299 187 V C -0.253 175.873 176.094 0.053 0.000 1.035 187 V CA -0.004 62.294 62.300 -0.005 0.000 0.889 187 V CB 2.002 33.525 31.823 -0.499 0.000 0.988 187 V HN 0.867 nan 8.190 nan 0.000 0.440 188 S N 4.319 120.106 115.700 0.145 0.000 2.570 188 S HA 0.893 5.378 4.470 0.025 0.000 0.286 188 S C -0.590 174.061 174.600 0.086 0.000 1.099 188 S CA -0.255 58.054 58.200 0.181 0.000 0.913 188 S CB 1.969 65.427 63.200 0.429 0.000 1.085 188 S HN 1.409 nan 8.310 nan 0.000 0.480 189 S N 0.431 116.078 115.700 -0.088 0.000 2.570 189 S HA 0.886 5.371 4.470 0.025 0.000 0.286 189 S C -0.613 173.715 174.600 -0.453 0.000 1.099 189 S CA -0.677 57.378 58.200 -0.242 0.000 0.913 189 S CB 1.558 64.624 63.200 -0.224 0.000 1.085 189 S HN 1.316 nan 8.310 nan 0.000 0.480 190 S N -0.205 115.181 115.700 -0.523 0.000 2.596 190 S HA 0.516 5.001 4.470 0.025 0.000 0.270 190 S C -0.642 173.776 174.600 -0.303 0.000 1.155 190 S CA -0.616 57.281 58.200 -0.504 0.000 0.827 190 S CB 0.639 63.310 63.200 -0.882 0.000 1.130 190 S HN 0.669 nan 8.310 nan 0.000 0.467 191 Y N 1.478 121.592 120.300 -0.309 0.000 2.569 191 Y HA -0.052 4.512 4.550 0.024 0.000 0.293 191 Y C 1.932 177.734 175.900 -0.164 0.000 1.144 191 Y CA 1.645 59.607 58.100 -0.231 0.000 1.321 191 Y CB -0.102 38.193 38.460 -0.275 0.000 0.982 191 Y HN 0.780 nan 8.280 nan 0.000 0.558 192 D N -1.554 118.831 120.400 -0.026 0.000 2.378 192 D HA 0.028 4.683 4.640 0.025 0.000 0.227 192 D C 1.864 178.157 176.300 -0.011 0.000 1.012 192 D CA 0.932 54.932 54.000 0.002 0.000 0.905 192 D CB -0.432 40.398 40.800 0.050 0.000 0.895 192 D HN 0.279 nan 8.370 nan 0.000 0.532 193 G N -0.480 108.285 108.800 -0.058 0.000 2.176 193 G HA2 -0.232 3.742 3.960 0.025 0.000 0.253 193 G HA3 -0.232 3.742 3.960 0.025 0.000 0.253 193 G C -0.017 174.851 174.900 -0.053 0.000 0.979 193 G CA 0.349 45.414 45.100 -0.057 0.000 0.641 193 G HN 0.422 nan 8.290 nan 0.000 0.530 194 L N -0.548 120.652 121.223 -0.039 0.000 2.322 194 L HA 0.755 5.110 4.340 0.025 0.000 0.269 194 L C 0.131 176.984 176.870 -0.028 0.000 1.012 194 L CA -1.220 53.611 54.840 -0.014 0.000 0.815 194 L CB 2.193 44.309 42.059 0.094 0.000 1.295 194 L HN 0.132 nan 8.230 nan 0.000 0.438 195 C N 1.353 120.594 119.300 -0.099 0.000 2.369 195 C HA 0.613 5.088 4.460 0.025 0.000 0.322 195 C C 0.009 174.914 174.990 -0.142 0.000 1.258 195 C CA -0.565 58.364 59.018 -0.148 0.000 1.487 195 C CB 1.359 28.890 27.740 -0.348 0.000 2.165 195 C HN 0.756 nan 8.230 nan 0.000 0.483 196 R N 2.859 123.322 120.500 -0.062 0.000 2.750 196 R HA 0.730 5.085 4.340 0.025 0.000 0.281 196 R C -1.311 174.745 176.300 -0.408 0.000 0.972 196 R CA -0.563 55.354 56.100 -0.306 0.000 0.912 196 R CB 1.824 31.881 30.300 -0.404 0.000 1.187 196 R HN 0.621 nan 8.270 nan 0.000 0.464 197 I N 1.966 122.177 120.570 -0.598 0.000 2.378 197 I HA 0.375 4.560 4.170 0.025 0.000 0.291 197 I C -0.996 174.757 176.117 -0.606 0.000 0.992 197 I CA -0.579 60.477 61.300 -0.407 0.000 1.154 197 I CB 1.201 39.060 38.000 -0.235 0.000 1.315 197 I HN 0.386 nan 8.210 nan 0.000 0.448 198 W N 4.347 125.621 121.300 -0.044 0.000 2.689 198 W HA 0.346 5.020 4.660 0.024 0.000 0.340 198 W C -0.051 176.458 176.519 -0.017 0.000 1.060 198 W CA -0.621 56.700 57.345 -0.041 0.000 1.218 198 W CB 0.794 30.217 29.460 -0.062 0.000 1.410 198 W HN 0.333 nan 8.180 nan 0.000 0.528 199 D N 1.434 121.957 120.400 0.205 0.000 2.325 199 D HA 0.057 4.712 4.640 0.025 0.000 0.251 199 D C 0.904 177.297 176.300 0.155 0.000 1.196 199 D CA 0.343 54.425 54.000 0.136 0.000 0.866 199 D CB 1.504 42.359 40.800 0.091 0.000 1.101 199 D HN 0.389 nan 8.370 nan 0.000 0.476 200 T N 3.208 117.853 114.554 0.151 0.000 2.720 200 T HA -0.169 4.196 4.350 0.025 0.000 0.268 200 T C 1.770 176.539 174.700 0.114 0.000 1.037 200 T CA 1.633 63.831 62.100 0.164 0.000 1.144 200 T CB 0.028 69.049 68.868 0.254 0.000 0.864 200 T HN 0.603 nan 8.240 nan 0.000 0.444 201 A N 1.567 124.441 122.820 0.090 0.000 1.872 201 A HA -0.049 4.286 4.320 0.025 0.000 0.214 201 A C 2.560 180.172 177.584 0.047 0.000 1.187 201 A CA 1.997 54.070 52.037 0.060 0.000 0.614 201 A CB -0.633 18.395 19.000 0.048 0.000 0.826 201 A HN 0.596 nan 8.150 nan 0.000 0.442 202 S N -2.626 113.107 115.700 0.056 0.000 2.470 202 S HA 0.382 4.867 4.470 0.025 0.000 0.222 202 S C 1.540 176.176 174.600 0.059 0.000 1.024 202 S CA 1.202 59.431 58.200 0.048 0.000 0.931 202 S CB -0.049 63.180 63.200 0.047 0.000 0.791 202 S HN 1.936 nan 8.310 nan 0.000 0.513 203 G N 1.795 110.650 108.800 0.093 0.000 2.159 203 G HA2 -0.303 3.672 3.960 0.025 0.000 0.256 203 G HA3 -0.303 3.672 3.960 0.025 0.000 0.256 203 G C -0.063 174.984 174.900 0.245 0.000 0.977 203 G CA 0.265 45.436 45.100 0.117 0.000 0.652 203 G HN 0.976 nan 8.290 nan 0.000 0.531 204 Q N -0.593 119.323 119.800 0.194 0.000 2.340 204 Q HA 0.497 4.852 4.340 0.025 0.000 0.249 204 Q C 0.477 176.571 176.000 0.157 0.000 0.957 204 Q CA -0.233 55.672 55.803 0.170 0.000 0.882 204 Q CB 1.380 30.159 28.738 0.069 0.000 1.235 204 Q HN 0.555 nan 8.270 nan 0.000 0.439 205 C N 5.171 124.463 119.300 -0.014 0.000 2.442 205 C HA 0.256 4.731 4.460 0.025 0.000 0.362 205 C C 1.264 176.050 174.990 -0.341 0.000 1.242 205 C CA -0.531 58.164 59.018 -0.539 0.000 1.741 205 C CB -1.546 25.779 27.740 -0.692 0.000 2.378 205 C HN 1.003 nan 8.230 nan 0.000 0.549 206 L N 3.811 124.835 121.223 -0.332 0.000 2.375 206 L HA 0.254 4.609 4.340 0.025 0.000 0.215 206 L C 0.976 177.733 176.870 -0.188 0.000 1.108 206 L CA 0.689 55.419 54.840 -0.183 0.000 0.830 206 L CB -0.406 41.593 42.059 -0.100 0.000 0.959 206 L HN 0.675 nan 8.230 nan 0.000 0.457 207 K N -0.886 119.336 120.400 -0.297 0.000 2.598 207 K HA 0.324 4.659 4.320 0.025 0.000 0.271 207 K C -1.458 174.957 176.600 -0.308 0.000 0.947 207 K CA -0.414 55.736 56.287 -0.229 0.000 0.854 207 K CB 2.138 34.562 32.500 -0.127 0.000 1.401 207 K HN -0.334 nan 8.250 nan 0.000 0.415 208 T N 3.402 117.816 114.554 -0.233 0.000 2.841 208 T HA 0.486 4.851 4.350 0.025 0.000 0.285 208 T C -1.013 173.558 174.700 -0.215 0.000 0.991 208 T CA -0.610 61.351 62.100 -0.231 0.000 0.966 208 T CB 0.527 69.288 68.868 -0.179 0.000 0.962 208 T HN 0.310 nan 8.240 nan 0.000 0.438 209 L N 4.498 125.538 121.223 -0.306 0.000 2.341 209 L HA 0.778 5.133 4.340 0.025 0.000 0.278 209 L C -0.605 176.016 176.870 -0.414 0.000 1.005 209 L CA -0.958 53.596 54.840 -0.477 0.000 0.818 209 L CB 1.834 43.358 42.059 -0.892 0.000 1.259 209 L HN 0.586 nan 8.230 nan 0.000 0.418 210 I N 0.994 121.421 120.570 -0.238 0.000 2.785 210 I HA 0.297 4.482 4.170 0.025 0.000 0.293 210 I C -1.456 174.802 176.117 0.235 0.000 1.446 210 I CA -0.320 60.970 61.300 -0.016 0.000 1.028 210 I CB 2.470 40.460 38.000 -0.017 0.000 1.349 210 I HN 0.539 nan 8.210 nan 0.000 0.438 211 D N 2.915 123.498 120.400 0.304 0.000 2.511 211 D HA 0.159 4.814 4.640 0.025 0.000 0.283 211 D C 0.499 176.871 176.300 0.120 0.000 1.198 211 D CA 0.550 54.710 54.000 0.267 0.000 1.097 211 D CB 0.908 41.840 40.800 0.220 0.000 1.160 211 D HN 0.721 nan 8.370 nan 0.000 0.589 212 D N -1.138 119.303 120.400 0.069 0.000 2.350 212 D HA -0.067 4.588 4.640 0.025 0.000 0.216 212 D C 0.028 176.345 176.300 0.028 0.000 0.968 212 D CA 0.587 54.609 54.000 0.036 0.000 0.894 212 D CB 0.270 41.078 40.800 0.013 0.000 0.909 212 D HN 0.043 nan 8.370 nan 0.000 0.520 213 D N -0.773 119.647 120.400 0.034 0.000 2.493 213 D HA 0.228 4.883 4.640 0.025 0.000 0.239 213 D C -0.778 175.536 176.300 0.023 0.000 1.049 213 D CA -1.057 52.956 54.000 0.020 0.000 1.008 213 D CB 1.103 41.909 40.800 0.011 0.000 1.398 213 D HN 0.221 nan 8.370 nan 0.000 0.513 214 N N -0.006 118.700 118.700 0.010 0.000 2.541 214 N HA 0.298 5.053 4.740 0.025 0.000 0.297 214 N C -2.331 173.172 175.510 -0.011 0.000 1.503 214 N CA -1.014 52.037 53.050 0.002 0.000 0.919 214 N CB 0.788 39.276 38.487 0.001 0.000 1.305 214 N HN 0.104 nan 8.380 nan 0.000 0.501 215 P HA 0.277 nan 4.420 nan 0.000 0.274 215 P C -2.687 174.572 177.300 -0.069 0.000 1.237 215 P CA -0.974 62.105 63.100 -0.035 0.000 0.793 215 P CB 0.361 32.041 31.700 -0.033 0.000 0.977 216 P HA 0.004 nan 4.420 nan 0.000 0.266 216 P C -0.497 176.650 177.300 -0.256 0.000 1.195 216 P CA 0.275 63.245 63.100 -0.216 0.000 0.768 216 P CB 0.223 31.728 31.700 -0.324 0.000 0.838 217 V N 3.060 122.808 119.914 -0.276 0.000 2.364 217 V HA 0.090 4.225 4.120 0.025 0.000 0.272 217 V C 1.305 177.213 176.094 -0.311 0.000 1.036 217 V CA 0.343 62.511 62.300 -0.221 0.000 0.880 217 V CB 0.685 32.397 31.823 -0.184 0.000 0.991 217 V HN 0.665 nan 8.190 nan 0.000 0.460 218 S N 3.725 119.290 115.700 -0.226 0.000 2.524 218 S HA 0.300 4.785 4.470 0.025 0.000 0.216 218 S C -0.110 174.511 174.600 0.035 0.000 0.987 218 S CA -0.027 58.060 58.200 -0.189 0.000 0.909 218 S CB 0.099 63.217 63.200 -0.136 0.000 0.781 218 S HN 0.620 nan 8.310 nan 0.000 0.521 219 F N -0.297 119.573 119.950 -0.134 0.000 2.725 219 F HA 0.643 5.184 4.527 0.024 0.000 0.309 219 F C -1.827 173.932 175.800 -0.069 0.000 1.132 219 F CA -0.920 57.014 58.000 -0.110 0.000 0.957 219 F CB 1.558 40.485 39.000 -0.122 0.000 1.286 219 F HN -0.069 nan 8.300 nan 0.000 0.440 220 V N 4.854 124.052 119.914 -1.193 0.000 3.077 220 V HA 0.780 4.915 4.120 0.025 0.000 0.299 220 V C -2.049 173.493 176.094 -0.919 0.000 1.276 220 V CA -0.343 61.490 62.300 -0.777 0.000 0.993 220 V CB 2.366 33.942 31.823 -0.412 0.000 1.076 220 V HN 1.073 nan 8.190 nan 0.000 0.434 221 K N 3.876 124.011 120.400 -0.443 0.000 2.625 221 K HA 0.514 4.849 4.320 0.025 0.000 0.284 221 K C -1.916 174.745 176.600 0.100 0.000 0.984 221 K CA -0.788 55.372 56.287 -0.212 0.000 0.865 221 K CB 1.410 33.757 32.500 -0.255 0.000 1.468 221 K HN 0.380 nan 8.250 nan 0.000 0.407 222 F N 1.758 121.999 119.950 0.485 0.000 2.382 222 F HA 0.226 4.769 4.527 0.026 0.000 0.331 222 F C 1.200 177.140 175.800 0.233 0.000 1.121 222 F CA 0.187 58.403 58.000 0.360 0.000 1.183 222 F CB 1.517 40.687 39.000 0.283 0.000 1.207 222 F HN 0.679 nan 8.300 nan 0.000 0.555 223 S N 1.820 117.663 115.700 0.238 0.000 2.614 223 S HA 0.224 4.708 4.470 0.025 0.000 0.265 223 S C -1.995 172.490 174.600 -0.192 0.000 1.303 223 S CA -1.061 56.830 58.200 -0.516 0.000 1.000 223 S CB 1.065 64.066 63.200 -0.331 0.000 0.935 223 S HN 0.372 nan 8.310 nan 0.000 0.551 224 P HA -0.145 nan 4.420 nan 0.000 0.216 224 P C 0.837 178.130 177.300 -0.012 0.000 1.150 224 P CA 1.602 64.666 63.100 -0.059 0.000 0.843 224 P CB -0.279 31.391 31.700 -0.050 0.000 0.787 225 N N -1.805 116.878 118.700 -0.027 0.000 2.461 225 N HA 0.074 4.829 4.740 0.025 0.000 0.188 225 N C 1.266 176.765 175.510 -0.019 0.000 1.134 225 N CA 0.934 53.975 53.050 -0.014 0.000 0.878 225 N CB -1.118 37.363 38.487 -0.010 0.000 0.972 225 N HN 0.155 nan 8.380 nan 0.000 0.456 226 G N 0.126 108.944 108.800 0.030 0.000 2.189 226 G HA2 -0.400 3.575 3.960 0.025 0.000 0.267 226 G HA3 -0.400 3.575 3.960 0.025 0.000 0.267 226 G C 0.936 175.943 174.900 0.179 0.000 0.975 226 G CA 0.777 45.930 45.100 0.088 0.000 0.644 226 G HN 0.498 nan 8.290 nan 0.000 0.537 227 K N -1.198 119.149 120.400 -0.088 0.000 2.243 227 K HA 0.213 4.548 4.320 0.025 0.000 0.201 227 K C 0.660 176.992 176.600 -0.446 0.000 1.051 227 K CA 0.865 56.879 56.287 -0.455 0.000 0.970 227 K CB 0.148 32.078 32.500 -0.950 0.000 0.755 227 K HN 0.576 nan 8.250 nan 0.000 0.465 228 Y N -0.381 120.135 120.300 0.360 0.000 2.659 228 Y HA 0.517 5.082 4.550 0.025 0.000 0.333 228 Y C -0.101 176.115 175.900 0.527 0.000 1.064 228 Y CA -1.400 56.958 58.100 0.431 0.000 1.141 228 Y CB 1.448 40.111 38.460 0.338 0.000 1.316 228 Y HN -0.265 nan 8.280 nan 0.000 0.509 229 I N 2.164 123.113 120.570 0.633 0.000 2.466 229 I HA 0.266 4.451 4.170 0.025 0.000 0.289 229 I C -1.550 174.819 176.117 0.419 0.000 1.026 229 I CA -0.830 60.666 61.300 0.326 0.000 1.078 229 I CB 2.081 40.097 38.000 0.028 0.000 1.249 229 I HN 0.297 nan 8.210 nan 0.000 0.429 230 L N 6.943 128.390 121.223 0.375 0.000 2.272 230 L HA 0.820 5.175 4.340 0.025 0.000 0.289 230 L C -0.366 176.607 176.870 0.172 0.000 1.032 230 L CA 0.005 55.024 54.840 0.298 0.000 0.810 230 L CB 1.131 43.303 42.059 0.189 0.000 1.205 230 L HN 0.684 nan 8.230 nan 0.000 0.422 231 A N 4.477 127.419 122.820 0.204 0.000 2.371 231 A HA 0.930 5.265 4.320 0.025 0.000 0.311 231 A C -0.840 176.838 177.584 0.155 0.000 1.068 231 A CA -0.190 51.920 52.037 0.122 0.000 0.744 231 A CB 1.365 20.410 19.000 0.075 0.000 1.239 231 A HN 1.009 nan 8.150 nan 0.000 0.435 232 A N 1.642 124.549 122.820 0.145 0.000 2.317 232 A HA 0.851 5.185 4.320 0.025 0.000 0.327 232 A C 0.234 177.851 177.584 0.056 0.000 1.178 232 A CA 0.010 52.127 52.037 0.132 0.000 0.817 232 A CB 0.561 19.672 19.000 0.185 0.000 1.189 232 A HN 1.520 nan 8.150 nan 0.000 0.489 233 T N -0.149 114.427 114.554 0.037 0.000 2.893 233 T HA 0.533 4.898 4.350 0.025 0.000 0.291 233 T C 0.091 174.767 174.700 -0.040 0.000 1.028 233 T CA -0.660 61.428 62.100 -0.021 0.000 0.995 233 T CB 1.011 69.878 68.868 -0.000 0.000 1.051 233 T HN 0.387 nan 8.240 nan 0.000 0.470 234 L N 2.283 123.457 121.223 -0.082 0.000 2.930 234 L HA 0.186 4.541 4.340 0.025 0.000 0.250 234 L C 0.395 177.227 176.870 -0.063 0.000 1.320 234 L CA 0.089 54.883 54.840 -0.077 0.000 1.163 234 L CB -0.853 41.146 42.059 -0.101 0.000 1.542 234 L HN 0.774 nan 8.230 nan 0.000 0.428 235 D N -1.805 118.560 120.400 -0.059 0.000 2.819 235 D HA 0.034 4.689 4.640 0.025 0.000 0.326 235 D C 0.019 176.268 176.300 -0.085 0.000 1.408 235 D CA -0.752 53.214 54.000 -0.058 0.000 0.811 235 D CB -0.419 40.359 40.800 -0.037 0.000 1.148 235 D HN 0.191 nan 8.370 nan 0.000 0.457 236 N N -0.621 117.992 118.700 -0.145 0.000 2.740 236 N HA -0.157 4.598 4.740 0.025 0.000 0.248 236 N C -1.049 174.340 175.510 -0.201 0.000 1.062 236 N CA 1.296 54.162 53.050 -0.306 0.000 0.704 236 N CB -1.497 36.837 38.487 -0.254 0.000 0.968 236 N HN 0.343 nan 8.380 nan 0.000 0.547 237 T N 0.187 114.720 114.554 -0.035 0.000 2.933 237 T HA 0.634 4.999 4.350 0.025 0.000 0.305 237 T C -0.463 174.306 174.700 0.116 0.000 1.092 237 T CA -0.647 61.499 62.100 0.077 0.000 1.008 237 T CB 2.114 70.988 68.868 0.010 0.000 1.102 237 T HN 0.088 nan 8.240 nan 0.000 0.469 238 L N 2.454 123.719 121.223 0.070 0.000 2.346 238 L HA 0.667 5.022 4.340 0.025 0.000 0.274 238 L C -0.358 176.542 176.870 0.051 0.000 1.007 238 L CA -0.804 54.057 54.840 0.034 0.000 0.818 238 L CB 1.844 43.810 42.059 -0.155 0.000 1.284 238 L HN 0.427 nan 8.230 nan 0.000 0.424 239 K N 3.036 123.504 120.400 0.113 0.000 2.464 239 K HA 0.527 4.862 4.320 0.025 0.000 0.253 239 K C -1.645 175.059 176.600 0.172 0.000 0.933 239 K CA -0.855 55.456 56.287 0.041 0.000 0.801 239 K CB 2.970 35.467 32.500 -0.006 0.000 1.271 239 K HN 0.210 nan 8.250 nan 0.000 0.430 240 L N 3.049 124.308 121.223 0.061 0.000 2.280 240 L HA 0.486 4.841 4.340 0.025 0.000 0.287 240 L C -1.741 175.183 176.870 0.090 0.000 1.023 240 L CA -0.085 54.866 54.840 0.185 0.000 0.819 240 L CB 0.341 42.490 42.059 0.149 0.000 1.212 240 L HN 0.510 nan 8.230 nan 0.000 0.420 241 W N 3.371 124.774 121.300 0.171 0.000 2.570 241 W HA 0.366 5.041 4.660 0.025 0.000 0.337 241 W C -0.090 176.619 176.519 0.316 0.000 1.067 241 W CA -0.495 56.958 57.345 0.181 0.000 1.229 241 W CB 1.119 30.669 29.460 0.151 0.000 1.355 241 W HN 0.427 nan 8.180 nan 0.000 0.555 242 D N 2.567 123.263 120.400 0.493 0.000 2.456 242 D HA -0.017 4.638 4.640 0.025 0.000 0.219 242 D C 0.750 177.211 176.300 0.268 0.000 1.126 242 D CA -0.382 53.840 54.000 0.371 0.000 0.890 242 D CB 0.448 41.399 40.800 0.251 0.000 1.025 242 D HN 0.495 nan 8.370 nan 0.000 0.511 243 Y N 2.249 122.717 120.300 0.279 0.000 2.333 243 Y HA -0.097 4.468 4.550 0.025 0.000 0.290 243 Y C 2.118 178.091 175.900 0.121 0.000 1.144 243 Y CA 0.869 59.074 58.100 0.174 0.000 1.228 243 Y CB -0.575 37.958 38.460 0.121 0.000 0.985 243 Y HN 0.257 nan 8.280 nan 0.000 0.542 244 S N 0.524 116.043 115.700 -0.301 0.000 2.356 244 S HA -0.168 4.317 4.470 0.025 0.000 0.223 244 S C 1.735 176.333 174.600 -0.004 0.000 1.032 244 S CA 1.640 59.752 58.200 -0.146 0.000 1.005 244 S CB -0.180 62.862 63.200 -0.263 0.000 0.867 244 S HN 0.469 nan 8.310 nan 0.000 0.449 245 K N 0.517 120.926 120.400 0.015 0.000 2.400 245 K HA 0.340 4.674 4.320 0.025 0.000 0.194 245 K C 1.148 177.818 176.600 0.116 0.000 1.033 245 K CA 0.627 56.948 56.287 0.057 0.000 1.021 245 K CB -0.418 32.113 32.500 0.052 0.000 0.808 245 K HN 0.429 nan 8.250 nan 0.000 0.505 246 G N 1.628 110.538 108.800 0.183 0.000 2.273 246 G HA2 -0.329 3.646 3.960 0.025 0.000 0.280 246 G HA3 -0.329 3.646 3.960 0.025 0.000 0.280 246 G C -0.554 174.578 174.900 0.387 0.000 1.047 246 G CA 0.428 45.692 45.100 0.273 0.000 0.869 246 G HN 0.284 nan 8.290 nan 0.000 0.502 247 K N -0.997 119.602 120.400 0.331 0.000 2.316 247 K HA 0.544 4.878 4.320 0.025 0.000 0.251 247 K C -0.053 176.501 176.600 -0.076 0.000 0.934 247 K CA -0.798 55.568 56.287 0.132 0.000 0.802 247 K CB 2.265 34.792 32.500 0.045 0.000 1.171 247 K HN 0.236 nan 8.250 nan 0.000 0.426 248 C N 4.675 123.642 119.300 -0.555 0.000 2.464 248 C HA 0.279 4.754 4.460 0.025 0.000 0.370 248 C C 1.478 176.212 174.990 -0.427 0.000 1.267 248 C CA -0.454 58.030 59.018 -0.890 0.000 1.781 248 C CB -1.451 25.572 27.740 -1.195 0.000 2.431 248 C HN 0.851 nan 8.230 nan 0.000 0.556 249 L N 4.265 125.305 121.223 -0.305 0.000 2.298 249 L HA 0.261 4.616 4.340 0.025 0.000 0.209 249 L C 0.944 177.662 176.870 -0.252 0.000 1.084 249 L CA 0.857 55.572 54.840 -0.208 0.000 0.816 249 L CB -0.418 41.556 42.059 -0.142 0.000 0.967 249 L HN 0.579 nan 8.230 nan 0.000 0.460 250 K N 0.033 120.241 120.400 -0.321 0.000 2.502 250 K HA 0.527 4.862 4.320 0.025 0.000 0.257 250 K C -1.095 175.143 176.600 -0.603 0.000 0.938 250 K CA -0.337 55.679 56.287 -0.453 0.000 0.819 250 K CB 2.501 34.727 32.500 -0.457 0.000 1.333 250 K HN -0.291 nan 8.250 nan 0.000 0.434 251 T N 1.682 115.799 114.554 -0.728 0.000 2.861 251 T HA 0.555 4.920 4.350 0.025 0.000 0.287 251 T C -1.263 172.916 174.700 -0.870 0.000 1.003 251 T CA -0.548 61.182 62.100 -0.617 0.000 0.977 251 T CB 0.508 69.170 68.868 -0.343 0.000 0.996 251 T HN 0.275 nan 8.240 nan 0.000 0.448 252 Y N 1.946 122.018 120.300 -0.380 0.000 2.331 252 Y HA 0.595 5.160 4.550 0.025 0.000 0.334 252 Y C 0.904 176.552 175.900 -0.419 0.000 0.960 252 Y CA -0.890 56.797 58.100 -0.689 0.000 1.130 252 Y CB 1.678 39.282 38.460 -1.427 0.000 1.164 252 Y HN 0.728 nan 8.280 nan 0.000 0.458 253 T N -1.596 112.998 114.554 0.067 0.000 2.865 253 T HA 0.781 5.145 4.350 0.025 0.000 0.294 253 T C 0.569 175.599 174.700 0.550 0.000 1.119 253 T CA -0.403 61.877 62.100 0.301 0.000 1.007 253 T CB 1.893 70.838 68.868 0.129 0.000 1.225 253 T HN 0.981 nan 8.240 nan 0.000 0.515 254 G N 0.440 109.477 108.800 0.396 0.000 2.480 254 G HA2 -0.064 3.911 3.960 0.025 0.000 0.193 254 G HA3 -0.064 3.911 3.960 0.025 0.000 0.193 254 G C -0.026 174.904 174.900 0.050 0.000 1.004 254 G CA 0.182 45.448 45.100 0.276 0.000 0.696 254 G HN 1.365 nan 8.290 nan 0.000 0.478 255 H N -0.344 118.528 119.070 -0.330 0.000 2.580 255 H HA 0.838 5.409 4.556 0.025 0.000 0.324 255 H C -0.048 175.144 175.328 -0.228 0.000 1.436 255 H CA -0.579 55.020 56.048 -0.748 0.000 1.464 255 H CB 1.408 30.645 29.762 -0.875 0.000 1.752 255 H HN 0.173 nan 8.280 nan 0.000 0.726 256 K N 0.550 120.792 120.400 -0.262 0.000 2.358 256 K HA 0.236 4.571 4.320 0.025 0.000 0.260 256 K C -1.477 175.023 176.600 -0.167 0.000 0.956 256 K CA -0.704 55.466 56.287 -0.196 0.000 0.834 256 K CB 0.774 33.253 32.500 -0.035 0.000 1.102 256 K HN 0.873 nan 8.250 nan 0.000 0.431 257 N N 4.174 122.747 118.700 -0.211 0.000 2.793 257 N HA 0.082 4.837 4.740 0.025 0.000 0.251 257 N C -0.919 174.551 175.510 -0.067 0.000 1.308 257 N CA -0.075 52.926 53.050 -0.083 0.000 0.781 257 N CB 0.903 39.344 38.487 -0.076 0.000 1.439 257 N HN 0.682 nan 8.380 nan 0.000 0.562 258 E N 1.247 121.432 120.200 -0.025 0.000 2.639 258 E HA 0.148 4.513 4.350 0.025 0.000 0.225 258 E C 0.442 177.013 176.600 -0.048 0.000 0.921 258 E CA 0.056 56.432 56.400 -0.039 0.000 1.184 258 E CB 0.976 30.653 29.700 -0.037 0.000 1.160 258 E HN 0.407 nan 8.360 nan 0.000 0.547 259 K N -0.376 119.990 120.400 -0.056 0.000 2.493 259 K HA 0.192 4.526 4.320 0.025 0.000 0.201 259 K C -0.162 176.241 176.600 -0.329 0.000 1.355 259 K CA 0.264 56.414 56.287 -0.228 0.000 0.953 259 K CB 0.866 33.125 32.500 -0.402 0.000 1.316 259 K HN -0.088 nan 8.250 nan 0.000 0.522 260 Y N 0.044 120.394 120.300 0.083 0.000 2.528 260 Y HA 0.262 4.826 4.550 0.024 0.000 0.335 260 Y C 0.025 175.985 175.900 0.099 0.000 1.093 260 Y CA -1.301 56.870 58.100 0.119 0.000 1.134 260 Y CB 1.231 39.753 38.460 0.104 0.000 1.253 260 Y HN -0.118 nan 8.280 nan 0.000 0.478 261 C N 4.366 123.864 119.300 0.329 0.000 2.218 261 C HA 0.392 4.867 4.460 0.025 0.000 0.353 261 C C 0.268 175.307 174.990 0.081 0.000 1.070 261 C CA -0.845 58.295 59.018 0.203 0.000 1.497 261 C CB -2.579 25.393 27.740 0.386 0.000 1.951 261 C HN 0.454 nan 8.230 nan 0.000 0.493 262 I N 3.784 124.382 120.570 0.047 0.000 2.365 262 I HA 0.315 4.500 4.170 0.025 0.000 0.291 262 I C 0.218 176.201 176.117 -0.223 0.000 1.004 262 I CA -0.212 61.091 61.300 0.005 0.000 1.311 262 I CB 0.699 38.752 38.000 0.089 0.000 1.401 262 I HN 0.382 nan 8.210 nan 0.000 0.491 263 F N 4.261 123.973 119.950 -0.396 0.000 2.485 263 F HA 0.459 5.000 4.527 0.023 0.000 0.327 263 F C 0.800 176.181 175.800 -0.699 0.000 1.203 263 F CA 0.051 57.460 58.000 -0.985 0.000 1.295 263 F CB 0.530 39.142 39.000 -0.647 0.000 1.191 263 F HN 0.448 nan 8.300 nan 0.000 0.588 264 A N 1.666 124.106 122.820 -0.633 0.000 2.515 264 A HA 0.712 5.046 4.320 0.025 0.000 0.298 264 A C -1.190 176.408 177.584 0.023 0.000 1.059 264 A CA -0.884 51.069 52.037 -0.140 0.000 0.698 264 A CB 1.416 20.406 19.000 -0.016 0.000 1.289 264 A HN 0.711 nan 8.150 nan 0.000 0.404 265 N N -0.017 118.689 118.700 0.010 0.000 2.405 265 N HA 0.599 5.354 4.740 0.025 0.000 0.285 265 N C -1.812 173.695 175.510 -0.006 0.000 1.262 265 N CA -0.300 52.815 53.050 0.109 0.000 0.773 265 N CB 1.427 40.006 38.487 0.154 0.000 1.490 265 N HN 0.427 nan 8.380 nan 0.000 0.486 266 F N 0.553 120.596 119.950 0.155 0.000 2.388 266 F HA 0.266 4.808 4.527 0.025 0.000 0.358 266 F C 1.004 176.893 175.800 0.149 0.000 1.122 266 F CA -0.530 57.554 58.000 0.140 0.000 1.056 266 F CB 1.443 40.535 39.000 0.153 0.000 1.155 266 F HN 0.225 nan 8.300 nan 0.000 0.461 267 S N 2.843 118.722 115.700 0.299 0.000 2.475 267 S HA 0.488 4.973 4.470 0.025 0.000 0.281 267 S C 0.429 175.142 174.600 0.188 0.000 1.198 267 S CA -0.521 57.849 58.200 0.283 0.000 1.063 267 S CB 0.811 64.263 63.200 0.419 0.000 0.972 267 S HN 0.607 nan 8.310 nan 0.000 0.486 268 V N 2.594 122.602 119.914 0.158 0.000 3.398 268 V HA 0.199 4.334 4.120 0.025 0.000 0.298 268 V C 1.624 177.753 176.094 0.059 0.000 1.496 268 V CA 0.593 62.939 62.300 0.077 0.000 1.044 268 V CB -0.575 31.304 31.823 0.093 0.000 0.880 268 V HN 0.837 nan 8.190 nan 0.000 0.443 269 T N -1.488 113.130 114.554 0.107 0.000 2.867 269 T HA 0.224 4.588 4.350 0.025 0.000 0.268 269 T C 1.345 176.091 174.700 0.076 0.000 1.057 269 T CA 1.670 63.829 62.100 0.098 0.000 1.136 269 T CB -0.233 68.716 68.868 0.135 0.000 0.874 269 T HN 0.808 nan 8.240 nan 0.000 0.466 270 G N 0.790 109.645 108.800 0.091 0.000 3.267 270 G HA2 0.575 4.549 3.960 0.025 0.000 0.200 270 G HA3 0.575 4.549 3.960 0.025 0.000 0.200 270 G C 0.421 175.267 174.900 -0.091 0.000 1.603 270 G CA -0.225 44.917 45.100 0.070 0.000 0.753 270 G HN 0.612 nan 8.290 nan 0.000 0.755 271 G N 0.052 108.734 108.800 -0.197 0.000 2.569 271 G HA2 0.448 4.423 3.960 0.025 0.000 0.249 271 G HA3 0.448 4.423 3.960 0.025 0.000 0.249 271 G C -0.406 173.697 174.900 -1.328 0.000 1.216 271 G CA -0.397 44.170 45.100 -0.888 0.000 0.845 271 G HN 0.193 nan 8.290 nan 0.000 0.568 272 K N 1.149 120.942 120.400 -1.010 0.000 2.250 272 K HA 0.174 4.508 4.320 0.025 0.000 0.285 272 K C -0.823 175.487 176.600 -0.484 0.000 1.097 272 K CA 0.101 56.059 56.287 -0.547 0.000 0.913 272 K CB 0.567 32.941 32.500 -0.210 0.000 1.179 272 K HN 0.535 nan 8.250 nan 0.000 0.462 273 W N 2.707 124.076 121.300 0.114 0.000 2.894 273 W HA 0.528 5.203 4.660 0.024 0.000 0.345 273 W C 0.026 176.537 176.519 -0.013 0.000 1.152 273 W CA -1.172 56.215 57.345 0.070 0.000 1.089 273 W CB 0.810 30.314 29.460 0.074 0.000 1.454 273 W HN 0.079 nan 8.180 nan 0.000 0.589 274 I N 2.189 122.875 120.570 0.193 0.000 2.433 274 I HA 0.451 4.636 4.170 0.025 0.000 0.292 274 I C -0.588 175.613 176.117 0.140 0.000 1.001 274 I CA -1.105 60.131 61.300 -0.107 0.000 1.119 274 I CB 1.227 38.841 38.000 -0.642 0.000 1.289 274 I HN 0.149 nan 8.210 nan 0.000 0.438 275 V N 4.689 124.639 119.914 0.060 0.000 2.680 275 V HA 0.745 4.880 4.120 0.025 0.000 0.309 275 V C -0.171 175.967 176.094 0.073 0.000 1.052 275 V CA -0.476 61.862 62.300 0.064 0.000 0.908 275 V CB 2.155 33.971 31.823 -0.013 0.000 1.001 275 V HN 0.861 nan 8.190 nan 0.000 0.431 276 S N 2.110 117.873 115.700 0.104 0.000 2.552 276 S HA 0.726 5.211 4.470 0.025 0.000 0.272 276 S C -0.143 174.510 174.600 0.087 0.000 1.150 276 S CA 0.085 58.339 58.200 0.091 0.000 0.849 276 S CB 1.691 64.966 63.200 0.125 0.000 1.113 276 S HN 1.246 nan 8.310 nan 0.000 0.458 277 G N 1.102 109.948 108.800 0.076 0.000 2.621 277 G HA2 0.590 4.564 3.960 0.025 0.000 0.271 277 G HA3 0.590 4.564 3.960 0.025 0.000 0.271 277 G C -0.368 174.635 174.900 0.171 0.000 1.236 277 G CA -0.063 45.089 45.100 0.086 0.000 0.958 277 G HN 1.021 nan 8.290 nan 0.000 0.512 278 S N -1.972 113.829 115.700 0.169 0.000 2.570 278 S HA 0.291 4.776 4.470 0.025 0.000 0.270 278 S C 0.226 174.906 174.600 0.133 0.000 1.149 278 S CA -0.549 57.768 58.200 0.194 0.000 0.837 278 S CB 1.792 65.160 63.200 0.280 0.000 1.124 278 S HN 0.572 nan 8.310 nan 0.000 0.465 279 E N 0.714 120.985 120.200 0.117 0.000 2.511 279 E HA -0.011 4.354 4.350 0.025 0.000 0.196 279 E C -0.036 176.623 176.600 0.099 0.000 1.066 279 E CA 0.550 57.016 56.400 0.111 0.000 0.871 279 E CB 0.049 29.834 29.700 0.142 0.000 0.863 279 E HN 0.598 nan 8.360 nan 0.000 0.520 280 D N -0.716 119.756 120.400 0.120 0.000 2.427 280 D HA -0.004 4.651 4.640 0.025 0.000 0.224 280 D C -0.210 176.155 176.300 0.108 0.000 1.157 280 D CA -0.370 53.699 54.000 0.115 0.000 0.828 280 D CB -0.075 40.811 40.800 0.142 0.000 0.974 280 D HN -0.138 nan 8.370 nan 0.000 0.498 281 N N -0.409 118.350 118.700 0.099 0.000 2.800 281 N HA -0.163 4.592 4.740 0.025 0.000 0.250 281 N C -0.696 174.881 175.510 0.111 0.000 1.078 281 N CA 0.595 53.702 53.050 0.095 0.000 0.804 281 N CB -1.722 36.822 38.487 0.094 0.000 1.135 281 N HN 0.446 nan 8.380 nan 0.000 0.565 282 L N -0.523 120.764 121.223 0.107 0.000 2.303 282 L HA 0.701 5.056 4.340 0.025 0.000 0.266 282 L C 0.402 177.278 176.870 0.010 0.000 1.011 282 L CA -1.207 53.638 54.840 0.007 0.000 0.818 282 L CB 1.881 43.860 42.059 -0.133 0.000 1.326 282 L HN -0.254 nan 8.230 nan 0.000 0.435 283 V N 0.991 120.787 119.914 -0.196 0.000 2.394 283 V HA 0.337 4.472 4.120 0.025 0.000 0.282 283 V C -0.863 175.008 176.094 -0.371 0.000 1.031 283 V CA -0.418 61.748 62.300 -0.225 0.000 0.881 283 V CB 1.156 32.721 31.823 -0.430 0.000 0.982 283 V HN 0.392 nan 8.190 nan 0.000 0.451 284 Y N 4.749 124.807 120.300 -0.404 0.000 2.361 284 Y HA 0.665 5.230 4.550 0.024 0.000 0.332 284 Y C 0.240 175.713 175.900 -0.712 0.000 1.101 284 Y CA -0.634 57.051 58.100 -0.692 0.000 1.137 284 Y CB 1.780 39.613 38.460 -1.045 0.000 1.207 284 Y HN 0.429 nan 8.280 nan 0.000 0.463 285 I N 3.094 123.276 120.570 -0.645 0.000 2.478 285 I HA 0.246 4.431 4.170 0.025 0.000 0.287 285 I C -1.113 174.791 176.117 -0.356 0.000 1.042 285 I CA -0.689 60.366 61.300 -0.407 0.000 1.067 285 I CB 1.330 39.040 38.000 -0.482 0.000 1.233 285 I HN 0.462 nan 8.210 nan 0.000 0.431 286 W N 3.794 125.062 121.300 -0.052 0.000 2.639 286 W HA 0.326 5.000 4.660 0.024 0.000 0.347 286 W C 0.067 176.733 176.519 0.244 0.000 1.067 286 W CA -0.620 56.762 57.345 0.062 0.000 1.218 286 W CB 1.677 31.174 29.460 0.061 0.000 1.393 286 W HN 0.423 nan 8.180 nan 0.000 0.557 287 N N 2.685 121.731 118.700 0.578 0.000 2.442 287 N HA 0.005 4.760 4.740 0.025 0.000 0.265 287 N C 0.740 176.519 175.510 0.449 0.000 1.138 287 N CA 0.082 53.496 53.050 0.607 0.000 0.956 287 N CB 1.200 39.965 38.487 0.463 0.000 1.067 287 N HN 0.543 nan 8.380 nan 0.000 0.474 288 L N 3.691 125.104 121.223 0.317 0.000 2.042 288 L HA -0.214 4.141 4.340 0.025 0.000 0.210 288 L C 1.962 179.002 176.870 0.284 0.000 1.076 288 L CA 1.411 56.402 54.840 0.252 0.000 0.749 288 L CB 0.041 42.182 42.059 0.137 0.000 0.893 288 L HN 0.603 nan 8.230 nan 0.000 0.432 289 Q N -0.906 119.002 119.800 0.179 0.000 2.089 289 Q HA -0.110 4.244 4.340 0.025 0.000 0.195 289 Q C 2.258 178.321 176.000 0.104 0.000 0.963 289 Q CA 2.042 57.911 55.803 0.110 0.000 0.834 289 Q CB -0.589 28.189 28.738 0.067 0.000 0.906 289 Q HN 0.662 nan 8.270 nan 0.000 0.452 290 T N -2.070 112.573 114.554 0.147 0.000 3.043 290 T HA 0.054 4.418 4.350 0.025 0.000 0.263 290 T C 0.688 175.471 174.700 0.137 0.000 1.094 290 T CA 0.698 62.873 62.100 0.124 0.000 1.127 290 T CB 0.114 69.065 68.868 0.139 0.000 0.905 290 T HN 0.326 nan 8.240 nan 0.000 0.490 291 K N 0.419 120.964 120.400 0.242 0.000 3.500 291 K HA -0.144 4.190 4.320 0.025 0.000 0.313 291 K C -0.394 176.446 176.600 0.400 0.000 1.338 291 K CA 1.030 57.483 56.287 0.277 0.000 0.963 291 K CB -1.625 30.834 32.500 -0.069 0.000 1.267 291 K HN 0.643 nan 8.250 nan 0.000 0.448 292 E N 0.840 121.244 120.200 0.340 0.000 2.343 292 E HA 0.263 4.628 4.350 0.025 0.000 0.269 292 E C 0.154 176.936 176.600 0.304 0.000 1.047 292 E CA -0.472 56.101 56.400 0.288 0.000 0.874 292 E CB 0.901 30.707 29.700 0.175 0.000 1.033 292 E HN 0.129 nan 8.360 nan 0.000 0.409 293 I N 2.871 123.534 120.570 0.155 0.000 2.471 293 I HA -0.072 4.113 4.170 0.025 0.000 0.286 293 I C 1.287 177.325 176.117 -0.131 0.000 1.079 293 I CA 0.001 61.216 61.300 -0.141 0.000 1.398 293 I CB 0.704 38.579 38.000 -0.209 0.000 1.403 293 I HN 0.453 nan 8.210 nan 0.000 0.530 294 V N 2.084 121.864 119.914 -0.223 0.000 3.621 294 V HA 0.285 4.420 4.120 0.025 0.000 0.263 294 V C 0.316 176.218 176.094 -0.319 0.000 1.272 294 V CA 0.277 62.427 62.300 -0.249 0.000 1.080 294 V CB -0.073 31.533 31.823 -0.362 0.000 0.816 294 V HN 0.890 nan 8.190 nan 0.000 0.451 295 Q N 0.105 119.670 119.800 -0.393 0.000 2.666 295 Q HA 0.471 4.825 4.340 0.025 0.000 0.276 295 Q C -2.029 173.665 176.000 -0.510 0.000 0.952 295 Q CA -0.650 54.920 55.803 -0.389 0.000 0.850 295 Q CB 2.227 30.756 28.738 -0.348 0.000 1.512 295 Q HN 0.468 nan 8.270 nan 0.000 0.395 296 K N 2.916 123.018 120.400 -0.497 0.000 2.507 296 K HA 0.486 4.821 4.320 0.025 0.000 0.252 296 K C -1.141 175.157 176.600 -0.503 0.000 0.943 296 K CA -0.522 55.380 56.287 -0.642 0.000 0.808 296 K CB 1.548 33.618 32.500 -0.717 0.000 1.142 296 K HN 0.458 nan 8.250 nan 0.000 0.426 297 L N 3.118 123.988 121.223 -0.590 0.000 2.257 297 L HA 0.357 4.712 4.340 0.025 0.000 0.290 297 L C 0.025 176.659 176.870 -0.393 0.000 1.044 297 L CA -0.573 53.865 54.840 -0.669 0.000 0.810 297 L CB 1.029 42.236 42.059 -1.420 0.000 1.193 297 L HN 0.552 nan 8.230 nan 0.000 0.425 298 Q N 1.870 121.587 119.800 -0.138 0.000 2.274 298 Q HA 0.610 4.964 4.340 0.025 0.000 0.260 298 Q C 0.355 176.475 176.000 0.200 0.000 0.974 298 Q CA 0.273 56.087 55.803 0.018 0.000 0.876 298 Q CB 1.954 30.682 28.738 -0.016 0.000 1.297 298 Q HN 0.837 nan 8.270 nan 0.000 0.446 299 G N 2.177 111.068 108.800 0.153 0.000 3.758 299 G HA2 -0.089 3.886 3.960 0.025 0.000 0.206 299 G HA3 -0.089 3.886 3.960 0.025 0.000 0.206 299 G C -0.258 174.644 174.900 0.004 0.000 0.946 299 G CA -0.499 44.648 45.100 0.078 0.000 0.885 299 G HN 0.648 nan 8.290 nan 0.000 0.392 300 H N 1.460 120.612 119.070 0.136 0.000 2.771 300 H HA 0.354 4.925 4.556 0.025 0.000 0.364 300 H C 1.452 176.807 175.328 0.045 0.000 1.133 300 H CA 1.401 57.496 56.048 0.080 0.000 1.423 300 H CB 1.555 31.369 29.762 0.087 0.000 1.425 300 H HN 0.313 nan 8.280 nan 0.000 0.606 301 T N -1.654 113.004 114.554 0.173 0.000 3.092 301 T HA 0.136 4.500 4.350 0.025 0.000 0.258 301 T C 0.195 174.937 174.700 0.070 0.000 1.031 301 T CA -0.306 61.850 62.100 0.093 0.000 0.925 301 T CB 0.357 69.262 68.868 0.062 0.000 1.036 301 T HN 0.445 nan 8.240 nan 0.000 0.544 302 D N -0.124 120.317 120.400 0.069 0.000 2.677 302 D HA 0.340 4.995 4.640 0.025 0.000 0.298 302 D C -0.778 175.504 176.300 -0.030 0.000 1.250 302 D CA -0.727 53.279 54.000 0.009 0.000 0.888 302 D CB 1.937 42.725 40.800 -0.021 0.000 1.397 302 D HN -0.062 nan 8.370 nan 0.000 0.461 303 V N 0.997 120.862 119.914 -0.083 0.000 2.681 303 V HA 0.021 4.156 4.120 0.025 0.000 0.306 303 V C 0.359 176.355 176.094 -0.164 0.000 1.077 303 V CA 0.083 62.311 62.300 -0.119 0.000 1.224 303 V CB 0.557 32.220 31.823 -0.267 0.000 0.879 303 V HN 0.300 nan 8.190 nan 0.000 0.494 304 V N 7.268 127.115 119.914 -0.112 0.000 2.339 304 V HA 0.150 4.285 4.120 0.025 0.000 0.261 304 V C 0.869 176.913 176.094 -0.083 0.000 1.058 304 V CA 0.074 62.276 62.300 -0.163 0.000 0.897 304 V CB 0.818 32.589 31.823 -0.087 0.000 1.052 304 V HN 0.827 nan 8.190 nan 0.000 0.480 305 I N 4.180 124.688 120.570 -0.104 0.000 2.852 305 I HA 0.135 4.319 4.170 0.025 0.000 0.264 305 I C 1.009 177.194 176.117 0.114 0.000 1.179 305 I CA 1.060 62.355 61.300 -0.009 0.000 1.480 305 I CB 0.507 38.483 38.000 -0.040 0.000 1.111 305 I HN 0.604 nan 8.210 nan 0.000 0.441 306 S N -1.080 114.635 115.700 0.024 0.000 2.541 306 S HA 0.718 5.203 4.470 0.025 0.000 0.271 306 S C -0.541 174.008 174.600 -0.086 0.000 1.133 306 S CA -0.110 58.083 58.200 -0.011 0.000 0.876 306 S CB 1.028 64.099 63.200 -0.214 0.000 1.105 306 S HN 0.306 nan 8.310 nan 0.000 0.470 307 T N 0.585 115.080 114.554 -0.098 0.000 2.903 307 T HA 0.920 5.284 4.350 0.025 0.000 0.299 307 T C -0.688 173.985 174.700 -0.045 0.000 1.093 307 T CA -0.686 61.386 62.100 -0.046 0.000 1.002 307 T CB 1.450 70.307 68.868 -0.019 0.000 1.127 307 T HN 1.297 nan 8.240 nan 0.000 0.488 308 A N 0.471 123.325 122.820 0.055 0.000 2.549 308 A HA 0.714 5.048 4.320 0.025 0.000 0.297 308 A C -0.784 177.047 177.584 0.412 0.000 1.061 308 A CA -0.886 51.257 52.037 0.176 0.000 0.690 308 A CB 1.173 20.215 19.000 0.069 0.000 1.287 308 A HN 1.103 nan 8.150 nan 0.000 0.402 309 C N 2.154 121.692 119.300 0.396 0.000 2.322 309 C HA 0.538 5.013 4.460 0.025 0.000 0.324 309 C C 0.439 175.512 174.990 0.139 0.000 1.284 309 C CA -0.553 58.646 59.018 0.302 0.000 1.606 309 C CB 0.304 28.179 27.740 0.225 0.000 2.251 309 C HN 0.924 nan 8.230 nan 0.000 0.502 310 H N 5.553 124.396 119.070 -0.379 0.000 2.897 310 H HA 0.036 4.608 4.556 0.027 0.000 0.347 310 H C -1.249 173.931 175.328 -0.247 0.000 1.068 310 H CA -0.253 55.322 56.048 -0.789 0.000 1.426 310 H CB 1.363 30.608 29.762 -0.862 0.000 1.410 310 H HN 0.487 nan 8.280 nan 0.000 0.597 311 P HA -0.101 nan 4.420 nan 0.000 0.223 311 P C 0.914 178.219 177.300 0.008 0.000 1.151 311 P CA 1.672 64.670 63.100 -0.171 0.000 0.787 311 P CB 0.411 31.971 31.700 -0.233 0.000 0.788 312 T N -6.134 108.538 114.554 0.197 0.000 2.980 312 T HA 0.181 4.546 4.350 0.025 0.000 0.252 312 T C 0.656 175.475 174.700 0.199 0.000 0.962 312 T CA -0.190 62.031 62.100 0.202 0.000 0.932 312 T CB 0.212 69.186 68.868 0.176 0.000 1.188 312 T HN -0.119 nan 8.240 nan 0.000 0.500 313 E N 2.299 122.650 120.200 0.251 0.000 2.222 313 E HA 0.403 4.768 4.350 0.025 0.000 0.267 313 E C -0.720 175.917 176.600 0.063 0.000 0.963 313 E CA -0.749 55.662 56.400 0.018 0.000 0.837 313 E CB 0.891 30.474 29.700 -0.196 0.000 1.183 313 E HN 0.189 nan 8.360 nan 0.000 0.403 314 N N 1.965 120.707 118.700 0.070 0.000 2.971 314 N HA 0.184 4.939 4.740 0.025 0.000 0.294 314 N C -0.439 175.217 175.510 0.244 0.000 1.210 314 N CA 0.323 53.471 53.050 0.163 0.000 1.157 314 N CB -0.188 38.314 38.487 0.025 0.000 1.450 314 N HN 0.295 nan 8.380 nan 0.000 0.527 315 I N 1.474 122.209 120.570 0.274 0.000 2.498 315 I HA 0.450 4.634 4.170 0.025 0.000 0.290 315 I C -0.154 176.181 176.117 0.364 0.000 1.032 315 I CA -0.697 60.789 61.300 0.311 0.000 1.073 315 I CB 2.092 40.109 38.000 0.028 0.000 1.251 315 I HN -0.051 nan 8.210 nan 0.000 0.426 316 I N 4.590 125.431 120.570 0.451 0.000 2.509 316 I HA 0.633 4.817 4.170 0.025 0.000 0.293 316 I C -0.134 176.305 176.117 0.536 0.000 1.020 316 I CA -0.572 60.941 61.300 0.355 0.000 1.088 316 I CB 2.127 40.073 38.000 -0.089 0.000 1.267 316 I HN 0.611 nan 8.210 nan 0.000 0.430 317 A N 4.427 127.528 122.820 0.468 0.000 2.330 317 A HA 0.834 5.169 4.320 0.025 0.000 0.327 317 A C -0.410 177.291 177.584 0.196 0.000 1.155 317 A CA -0.424 51.769 52.037 0.260 0.000 0.803 317 A CB 1.175 20.089 19.000 -0.143 0.000 1.208 317 A HN 0.700 nan 8.150 nan 0.000 0.477 318 S N 0.541 116.406 115.700 0.273 0.000 2.548 318 S HA 0.896 5.381 4.470 0.025 0.000 0.286 318 S C -0.519 174.164 174.600 0.139 0.000 1.098 318 S CA -0.124 58.216 58.200 0.234 0.000 0.930 318 S CB 1.837 65.315 63.200 0.464 0.000 1.070 318 S HN 2.074 nan 8.310 nan 0.000 0.480 319 A N 0.907 123.681 122.820 -0.077 0.000 2.435 319 A HA 0.979 5.314 4.320 0.025 0.000 0.304 319 A C -0.305 177.073 177.584 -0.343 0.000 1.064 319 A CA -0.597 51.342 52.037 -0.163 0.000 0.727 319 A CB 1.375 20.303 19.000 -0.119 0.000 1.284 319 A HN 1.754 nan 8.150 nan 0.000 0.415 320 A N 1.197 123.811 122.820 -0.344 0.000 2.387 320 A HA 0.828 5.162 4.320 0.025 0.000 0.303 320 A C -0.104 177.379 177.584 -0.167 0.000 1.145 320 A CA -0.654 51.192 52.037 -0.318 0.000 0.801 320 A CB 0.573 19.359 19.000 -0.358 0.000 1.342 320 A HN 0.865 nan 8.150 nan 0.000 0.440 321 L N -0.575 120.547 121.223 -0.169 0.000 2.598 321 L HA 0.192 4.547 4.340 0.025 0.000 0.202 321 L C 1.911 178.736 176.870 -0.075 0.000 1.190 321 L CA -0.148 54.605 54.840 -0.145 0.000 0.869 321 L CB -0.070 41.847 42.059 -0.237 0.000 1.529 321 L HN 1.009 nan 8.230 nan 0.000 0.520 322 E N 0.545 120.711 120.200 -0.057 0.000 2.136 322 E HA -0.258 4.107 4.350 0.025 0.000 0.202 322 E C 1.563 178.161 176.600 -0.003 0.000 1.019 322 E CA 2.083 58.472 56.400 -0.020 0.000 0.819 322 E CB -0.175 29.522 29.700 -0.005 0.000 0.739 322 E HN 0.541 nan 8.360 nan 0.000 0.458 323 N N -0.485 118.213 118.700 -0.003 0.000 2.515 323 N HA -0.086 4.669 4.740 0.025 0.000 0.185 323 N C 1.004 176.527 175.510 0.021 0.000 1.109 323 N CA 0.566 53.623 53.050 0.012 0.000 0.903 323 N CB 0.160 38.656 38.487 0.015 0.000 0.969 323 N HN 0.195 nan 8.380 nan 0.000 0.450 324 D N 0.695 121.108 120.400 0.022 0.000 2.995 324 D HA 0.045 4.699 4.640 0.025 0.000 0.289 324 D C 0.358 176.688 176.300 0.051 0.000 1.116 324 D CA 0.767 54.798 54.000 0.052 0.000 0.994 324 D CB 0.454 41.304 40.800 0.085 0.000 1.209 324 D HN -0.154 nan 8.370 nan 0.000 0.458 325 K N 0.098 120.519 120.400 0.035 0.000 3.472 325 K HA -0.144 4.191 4.320 0.025 0.000 0.315 325 K C 0.055 176.701 176.600 0.076 0.000 1.320 325 K CA 1.115 57.432 56.287 0.049 0.000 0.962 325 K CB -2.261 30.273 32.500 0.058 0.000 1.251 325 K HN 0.482 nan 8.250 nan 0.000 0.443 326 T N -1.599 113.003 114.554 0.080 0.000 2.949 326 T HA 0.784 5.149 4.350 0.025 0.000 0.287 326 T C 0.084 174.839 174.700 0.092 0.000 1.034 326 T CA -1.043 61.096 62.100 0.064 0.000 1.018 326 T CB 2.042 70.932 68.868 0.036 0.000 1.135 326 T HN 0.159 nan 8.240 nan 0.000 0.532 327 I N 0.842 121.391 120.570 -0.035 0.000 2.474 327 I HA 0.503 4.688 4.170 0.025 0.000 0.294 327 I C -0.079 175.986 176.117 -0.086 0.000 1.005 327 I CA -0.961 60.301 61.300 -0.064 0.000 1.113 327 I CB 2.100 39.907 38.000 -0.321 0.000 1.289 327 I HN 0.547 nan 8.210 nan 0.000 0.436 328 K N 6.198 126.606 120.400 0.013 0.000 2.371 328 K HA 0.680 5.015 4.320 0.025 0.000 0.251 328 K C -1.406 175.084 176.600 -0.183 0.000 0.934 328 K CA -0.704 55.452 56.287 -0.220 0.000 0.798 328 K CB 2.646 34.862 32.500 -0.474 0.000 1.204 328 K HN 0.425 nan 8.250 nan 0.000 0.427 329 L N 2.840 123.897 121.223 -0.277 0.000 2.305 329 L HA 0.501 4.856 4.340 0.025 0.000 0.284 329 L C -1.298 175.466 176.870 -0.177 0.000 1.013 329 L CA -0.769 54.063 54.840 -0.013 0.000 0.819 329 L CB 0.698 42.877 42.059 0.199 0.000 1.227 329 L HN 0.503 nan 8.230 nan 0.000 0.417 330 W N 3.184 124.580 121.300 0.160 0.000 2.666 330 W HA 0.637 5.311 4.660 0.024 0.000 0.334 330 W C -0.463 176.239 176.519 0.305 0.000 1.051 330 W CA -0.733 56.720 57.345 0.180 0.000 1.224 330 W CB 1.298 30.865 29.460 0.179 0.000 1.405 330 W HN 0.178 nan 8.180 nan 0.000 0.513 331 K N 1.507 122.139 120.400 0.386 0.000 2.422 331 K HA 0.648 4.983 4.320 0.025 0.000 0.251 331 K C -0.495 176.018 176.600 -0.145 0.000 0.933 331 K CA -0.880 55.501 56.287 0.156 0.000 0.798 331 K CB 2.696 35.235 32.500 0.065 0.000 1.238 331 K HN 0.389 nan 8.250 nan 0.000 0.428 332 S N 0.000 115.392 115.700 -0.514 0.000 2.498 332 S HA 0.000 4.485 4.470 0.025 0.000 0.327 332 S CA 0.000 57.830 58.200 -0.617 0.000 1.107 332 S CB 0.000 62.476 63.200 -1.207 0.000 0.593 332 S HN 0.000 nan 8.310 nan 0.000 0.517