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 3psl_1_A DATA FIRST_RESID 32 DATA SEQUENCE KPNYALKFTL AGHTKAVSSV KFSPNGEWLA SSSADKLIKI WGAYDGKFEK DATA SEQUENCE TISGHKLGIS DVAWSSDSNL LVSASDDKTL KIWDVSSGKC LKTLKGHSNY DATA SEQUENCE VFCCNFNPQS NLIVSGSFDE SVRIWDVKTG KCLKTLPAHS DPVSAVHFNR DATA SEQUENCE DGSLIVSSSY DGLCRIWDTA SGQCLKTLXX XXXPPVSFVK FSPNGKYILA DATA SEQUENCE ATLDNTLKLW DYSKGKCLKT YTGHKNEKYC IFANFSVTGG KWIVSGSEDN DATA SEQUENCE LVYIWNLQTK EIVQKLQGHT DVVISTACHP TENIIASAAL ENDKTIKLWK DATA SEQUENCE SDC 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.555 176.600 -0.074 0.000 0.988 32 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 32 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 33 P HA 0.404 nan 4.420 nan 0.000 0.279 33 P C -0.844 176.327 177.300 -0.214 0.000 1.276 33 P CA -0.386 62.564 63.100 -0.250 0.000 0.801 33 P CB 0.504 31.954 31.700 -0.417 0.000 1.127 34 N N -0.701 117.858 118.700 -0.235 0.000 2.646 34 N HA 0.068 4.823 4.740 0.025 0.000 0.303 34 N C -0.915 174.500 175.510 -0.159 0.000 1.921 34 N CA -0.536 52.418 53.050 -0.160 0.000 0.872 34 N CB -0.929 37.490 38.487 -0.113 0.000 1.327 34 N HN 0.233 nan 8.380 nan 0.000 0.492 35 Y N 1.424 121.669 120.300 -0.092 0.000 2.811 35 Y HA 0.250 4.815 4.550 0.025 0.000 0.334 35 Y C 1.082 177.026 175.900 0.072 0.000 1.247 35 Y CA 0.359 58.453 58.100 -0.010 0.000 1.526 35 Y CB 0.581 38.998 38.460 -0.070 0.000 1.284 35 Y HN 0.440 nan 8.280 nan 0.000 0.586 36 A N 3.890 126.883 122.820 0.288 0.000 2.414 36 A HA 0.575 4.910 4.320 0.025 0.000 0.306 36 A C -1.466 176.248 177.584 0.218 0.000 1.054 36 A CA -0.921 51.243 52.037 0.210 0.000 0.724 36 A CB 1.100 20.120 19.000 0.034 0.000 1.267 36 A HN 0.671 nan 8.150 nan 0.000 0.418 37 L N 1.674 122.943 121.223 0.077 0.000 2.499 37 L HA 0.281 4.636 4.340 0.025 0.000 0.273 37 L C 0.820 177.448 176.870 -0.405 0.000 1.195 37 L CA 0.796 55.372 54.840 -0.439 0.000 0.882 37 L CB 0.218 41.913 42.059 -0.606 0.000 1.133 37 L HN 0.754 nan 8.230 nan 0.000 0.483 38 K N 4.322 124.384 120.400 -0.564 0.000 2.286 38 K HA 0.302 4.637 4.320 0.025 0.000 0.203 38 K C -0.504 175.516 176.600 -0.967 0.000 1.078 38 K CA 0.819 56.610 56.287 -0.827 0.000 0.957 38 K CB 0.294 32.177 32.500 -1.028 0.000 1.018 38 K HN 0.467 nan 8.250 nan 0.000 0.484 39 F N 0.223 120.023 119.950 -0.251 0.000 2.601 39 F HA 0.336 4.878 4.527 0.025 0.000 0.309 39 F C -0.301 175.319 175.800 -0.299 0.000 1.089 39 F CA -0.958 56.914 58.000 -0.212 0.000 0.940 39 F CB 1.776 40.699 39.000 -0.129 0.000 1.273 39 F HN -0.373 nan 8.300 nan 0.000 0.450 40 T N 3.520 118.038 114.554 -0.059 0.000 2.797 40 T HA 0.626 4.991 4.350 0.025 0.000 0.279 40 T C -0.988 173.636 174.700 -0.127 0.000 0.991 40 T CA -0.465 61.547 62.100 -0.146 0.000 0.979 40 T CB 1.044 69.818 68.868 -0.156 0.000 0.943 40 T HN 0.178 nan 8.240 nan 0.000 0.444 41 L N 3.366 124.443 121.223 -0.243 0.000 2.277 41 L HA 0.688 5.043 4.340 0.025 0.000 0.284 41 L C 0.344 177.040 176.870 -0.290 0.000 1.028 41 L CA -0.657 53.929 54.840 -0.423 0.000 0.835 41 L CB 0.427 41.878 42.059 -1.013 0.000 1.215 41 L HN 0.813 nan 8.230 nan 0.000 0.425 42 A N 1.582 124.355 122.820 -0.079 0.000 2.320 42 A HA 0.890 5.225 4.320 0.025 0.000 0.334 42 A C 0.803 178.464 177.584 0.129 0.000 1.147 42 A CA 0.428 52.478 52.037 0.022 0.000 0.820 42 A CB 1.407 20.415 19.000 0.013 0.000 1.218 42 A HN 0.898 nan 8.150 nan 0.000 0.482 43 G N -0.279 108.584 108.800 0.106 0.000 3.511 43 G HA2 -0.024 3.951 3.960 0.025 0.000 0.218 43 G HA3 -0.024 3.951 3.960 0.025 0.000 0.218 43 G C 0.166 175.056 174.900 -0.017 0.000 1.001 43 G CA -0.313 44.805 45.100 0.030 0.000 0.877 43 G HN 0.783 nan 8.290 nan 0.000 0.450 44 H N 1.569 120.718 119.070 0.132 0.000 2.790 44 H HA 0.342 4.913 4.556 0.024 0.000 0.358 44 H C 1.584 176.929 175.328 0.028 0.000 1.103 44 H CA 1.387 57.479 56.048 0.073 0.000 1.426 44 H CB 1.594 31.407 29.762 0.085 0.000 1.424 44 H HN 0.323 nan 8.280 nan 0.000 0.599 45 T N -0.403 114.243 114.554 0.153 0.000 3.069 45 T HA 0.248 4.613 4.350 0.025 0.000 0.252 45 T C 0.565 175.298 174.700 0.056 0.000 1.053 45 T CA -0.100 62.043 62.100 0.072 0.000 0.964 45 T CB 0.769 69.660 68.868 0.037 0.000 1.005 45 T HN 0.365 nan 8.240 nan 0.000 0.532 46 K N 0.265 120.701 120.400 0.060 0.000 2.283 46 K HA 0.753 5.088 4.320 0.025 0.000 0.257 46 K C -0.627 175.966 176.600 -0.011 0.000 1.066 46 K CA -1.153 55.142 56.287 0.014 0.000 0.891 46 K CB 1.672 34.168 32.500 -0.005 0.000 1.438 46 K HN 0.105 nan 8.250 nan 0.000 0.464 47 A N 1.060 123.858 122.820 -0.037 0.000 2.587 47 A HA 0.111 4.446 4.320 0.025 0.000 0.235 47 A C 0.121 177.632 177.584 -0.122 0.000 1.044 47 A CA 0.009 52.006 52.037 -0.067 0.000 0.754 47 A CB -0.228 18.732 19.000 -0.067 0.000 0.968 47 A HN 0.332 nan 8.150 nan 0.000 0.509 48 V N 3.116 122.947 119.914 -0.138 0.000 2.649 48 V HA 0.262 4.397 4.120 0.025 0.000 0.292 48 V C 1.416 177.419 176.094 -0.152 0.000 1.055 48 V CA 0.720 62.894 62.300 -0.210 0.000 1.023 48 V CB 1.345 33.076 31.823 -0.152 0.000 0.992 48 V HN 1.211 nan 8.190 nan 0.000 0.480 49 S N 1.521 117.130 115.700 -0.152 0.000 2.527 49 S HA 0.198 4.683 4.470 0.025 0.000 0.227 49 S C 0.616 175.223 174.600 0.013 0.000 1.059 49 S CA 0.350 58.507 58.200 -0.071 0.000 0.919 49 S CB 0.394 63.536 63.200 -0.098 0.000 0.805 49 S HN 1.069 nan 8.310 nan 0.000 0.500 50 S N 0.628 116.275 115.700 -0.088 0.000 2.535 50 S HA 0.649 5.134 4.470 0.025 0.000 0.272 50 S C -1.139 173.329 174.600 -0.219 0.000 1.149 50 S CA -0.375 57.691 58.200 -0.224 0.000 0.888 50 S CB 1.449 64.539 63.200 -0.183 0.000 1.110 50 S HN 1.112 nan 8.310 nan 0.000 0.463 51 V N 0.067 119.800 119.914 -0.302 0.000 2.656 51 V HA 0.906 5.041 4.120 0.025 0.000 0.307 51 V C -1.187 174.773 176.094 -0.223 0.000 1.051 51 V CA -0.734 61.443 62.300 -0.204 0.000 0.893 51 V CB 1.734 33.440 31.823 -0.196 0.000 0.999 51 V HN 0.966 nan 8.190 nan 0.000 0.426 52 K N 3.552 123.907 120.400 -0.075 0.000 2.501 52 K HA 0.548 4.883 4.320 0.025 0.000 0.252 52 K C -1.487 175.241 176.600 0.213 0.000 0.934 52 K CA -0.260 56.084 56.287 0.095 0.000 0.797 52 K CB 2.678 35.356 32.500 0.297 0.000 1.270 52 K HN 0.714 nan 8.250 nan 0.000 0.431 53 F N 1.512 121.586 119.950 0.207 0.000 2.399 53 F HA 0.088 4.628 4.527 0.023 0.000 0.342 53 F C 1.519 177.096 175.800 -0.373 0.000 1.106 53 F CA -0.096 57.909 58.000 0.009 0.000 1.196 53 F CB 1.026 39.956 39.000 -0.116 0.000 1.163 53 F HN 0.435 nan 8.300 nan 0.000 0.547 54 S N 2.991 118.267 115.700 -0.707 0.000 2.568 54 S HA 0.102 4.587 4.470 0.025 0.000 0.282 54 S C -1.977 172.308 174.600 -0.525 0.000 1.338 54 S CA -1.082 56.270 58.200 -1.414 0.000 1.045 54 S CB 0.956 63.251 63.200 -1.509 0.000 0.873 54 S HN 0.391 nan 8.310 nan 0.000 0.516 55 P HA -0.138 nan 4.420 nan 0.000 0.218 55 P C 1.009 178.213 177.300 -0.161 0.000 1.148 55 P CA 1.530 64.532 63.100 -0.163 0.000 0.822 55 P CB -0.368 31.290 31.700 -0.070 0.000 0.784 56 N N -1.488 117.110 118.700 -0.172 0.000 2.521 56 N HA -0.012 4.743 4.740 0.025 0.000 0.188 56 N C 1.258 176.697 175.510 -0.117 0.000 1.146 56 N CA 0.667 53.653 53.050 -0.107 0.000 0.893 56 N CB -0.645 37.810 38.487 -0.053 0.000 0.975 56 N HN 0.067 nan 8.380 nan 0.000 0.451 57 G N 0.857 109.518 108.800 -0.233 0.000 2.189 57 G HA2 -0.300 3.675 3.960 0.025 0.000 0.267 57 G HA3 -0.300 3.675 3.960 0.025 0.000 0.267 57 G C 0.831 175.654 174.900 -0.129 0.000 0.975 57 G CA 0.564 45.493 45.100 -0.285 0.000 0.644 57 G HN 0.461 nan 8.290 nan 0.000 0.537 58 E N -1.170 118.880 120.200 -0.250 0.000 2.318 58 E HA 0.118 4.483 4.350 0.025 0.000 0.193 58 E C 0.718 176.863 176.600 -0.757 0.000 0.998 58 E CA 0.619 56.704 56.400 -0.525 0.000 0.859 58 E CB 0.196 29.412 29.700 -0.807 0.000 0.812 58 E HN 0.746 nan 8.360 nan 0.000 0.492 59 W N 0.110 121.394 121.300 -0.026 0.000 2.882 59 W HA 0.503 5.176 4.660 0.022 0.000 0.345 59 W C -0.750 175.885 176.519 0.192 0.000 1.125 59 W CA -0.996 56.402 57.345 0.088 0.000 1.167 59 W CB 0.988 30.511 29.460 0.104 0.000 1.431 59 W HN -0.213 nan 8.180 nan 0.000 0.543 60 L N 2.523 124.087 121.223 0.568 0.000 2.333 60 L HA 0.865 5.220 4.340 0.025 0.000 0.280 60 L C -0.457 176.767 176.870 0.590 0.000 1.004 60 L CA -0.646 54.413 54.840 0.365 0.000 0.820 60 L CB 1.182 43.292 42.059 0.084 0.000 1.247 60 L HN 0.505 nan 8.230 nan 0.000 0.416 61 A N 3.206 126.360 122.820 0.555 0.000 2.305 61 A HA 0.823 5.158 4.320 0.025 0.000 0.322 61 A C -0.547 177.162 177.584 0.208 0.000 1.187 61 A CA -0.118 52.091 52.037 0.287 0.000 0.825 61 A CB 0.851 19.778 19.000 -0.121 0.000 1.164 61 A HN 0.828 nan 8.150 nan 0.000 0.498 62 S N 1.193 117.059 115.700 0.276 0.000 2.521 62 S HA 0.795 5.280 4.470 0.025 0.000 0.295 62 S C -0.252 174.445 174.600 0.161 0.000 1.098 62 S CA -0.094 58.255 58.200 0.248 0.000 0.999 62 S CB 1.468 64.972 63.200 0.506 0.000 1.034 62 S HN 1.528 nan 8.310 nan 0.000 0.483 63 S N 1.213 116.891 115.700 -0.037 0.000 2.648 63 S HA 0.907 5.392 4.470 0.025 0.000 0.305 63 S C -0.342 174.072 174.600 -0.310 0.000 1.094 63 S CA -0.684 57.446 58.200 -0.117 0.000 0.983 63 S CB 1.574 64.718 63.200 -0.092 0.000 1.101 63 S HN 1.337 nan 8.310 nan 0.000 0.514 64 S N -0.723 114.803 115.700 -0.290 0.000 2.588 64 S HA 0.628 5.113 4.470 0.025 0.000 0.269 64 S C 0.611 175.108 174.600 -0.172 0.000 1.157 64 S CA -0.191 57.803 58.200 -0.342 0.000 0.824 64 S CB 0.900 63.718 63.200 -0.637 0.000 1.126 64 S HN 1.512 nan 8.310 nan 0.000 0.464 65 A N 1.459 124.193 122.820 -0.143 0.000 2.125 65 A HA -0.018 4.317 4.320 0.025 0.000 0.219 65 A C 1.317 178.865 177.584 -0.060 0.000 1.156 65 A CA 1.915 53.891 52.037 -0.101 0.000 0.671 65 A CB -0.919 18.031 19.000 -0.082 0.000 0.794 65 A HN 0.922 nan 8.150 nan 0.000 0.459 66 D N -0.876 119.504 120.400 -0.035 0.000 2.371 66 D HA -0.065 4.590 4.640 0.025 0.000 0.234 66 D C 0.579 176.894 176.300 0.025 0.000 1.049 66 D CA 0.581 54.591 54.000 0.016 0.000 0.907 66 D CB -0.563 40.281 40.800 0.074 0.000 0.891 66 D HN 0.537 nan 8.370 nan 0.000 0.531 67 K N -1.613 118.788 120.400 0.003 0.000 3.500 67 K HA -0.168 4.167 4.320 0.025 0.000 0.313 67 K C -0.229 176.399 176.600 0.047 0.000 1.338 67 K CA 0.677 56.982 56.287 0.030 0.000 0.963 67 K CB -1.932 30.601 32.500 0.055 0.000 1.267 67 K HN 0.311 nan 8.250 nan 0.000 0.448 68 L N 0.823 122.074 121.223 0.046 0.000 2.319 68 L HA 0.630 4.985 4.340 0.025 0.000 0.267 68 L C 0.194 177.090 176.870 0.043 0.000 1.011 68 L CA -1.302 53.554 54.840 0.028 0.000 0.818 68 L CB 1.509 43.610 42.059 0.069 0.000 1.316 68 L HN -0.029 nan 8.230 nan 0.000 0.432 69 I N 1.326 121.836 120.570 -0.099 0.000 2.441 69 I HA 0.367 4.552 4.170 0.025 0.000 0.295 69 I C -0.415 175.634 176.117 -0.113 0.000 0.994 69 I CA -0.463 60.771 61.300 -0.110 0.000 1.144 69 I CB 1.744 39.521 38.000 -0.372 0.000 1.314 69 I HN 0.466 nan 8.210 nan 0.000 0.445 70 K N 6.085 126.482 120.400 -0.006 0.000 2.318 70 K HA 0.668 5.003 4.320 0.025 0.000 0.249 70 K C -1.268 175.144 176.600 -0.313 0.000 0.942 70 K CA -0.827 55.317 56.287 -0.238 0.000 0.808 70 K CB 2.492 34.781 32.500 -0.350 0.000 1.189 70 K HN 0.314 nan 8.250 nan 0.000 0.428 71 I N 1.863 122.082 120.570 -0.586 0.000 2.474 71 I HA 0.424 4.609 4.170 0.025 0.000 0.294 71 I C -1.028 174.803 176.117 -0.475 0.000 1.005 71 I CA -0.812 60.282 61.300 -0.344 0.000 1.113 71 I CB 0.969 38.747 38.000 -0.369 0.000 1.289 71 I HN 0.612 nan 8.210 nan 0.000 0.436 72 W N 2.695 124.098 121.300 0.172 0.000 2.950 72 W HA 0.658 5.333 4.660 0.024 0.000 0.340 72 W C 0.464 177.194 176.519 0.351 0.000 1.139 72 W CA -1.032 56.428 57.345 0.192 0.000 1.188 72 W CB 1.230 30.777 29.460 0.145 0.000 1.426 72 W HN 0.652 nan 8.180 nan 0.000 0.531 73 G N 0.634 109.711 108.800 0.462 0.000 2.365 73 G HA2 0.373 4.348 3.960 0.025 0.000 0.249 73 G HA3 0.373 4.348 3.960 0.025 0.000 0.249 73 G C 0.782 175.764 174.900 0.137 0.000 1.288 73 G CA 0.175 45.388 45.100 0.189 0.000 0.887 73 G HN 0.812 nan 8.290 nan 0.000 0.524 74 A N 2.570 125.394 122.820 0.007 0.000 1.972 74 A HA -0.015 4.320 4.320 0.025 0.000 0.219 74 A C 1.719 179.239 177.584 -0.107 0.000 1.169 74 A CA 1.263 53.315 52.037 0.025 0.000 0.635 74 A CB -0.247 18.686 19.000 -0.112 0.000 0.810 74 A HN 0.777 nan 8.150 nan 0.000 0.446 75 Y N -0.513 119.837 120.300 0.084 0.000 2.522 75 Y HA 0.056 4.620 4.550 0.024 0.000 0.277 75 Y C 1.692 177.642 175.900 0.083 0.000 1.104 75 Y CA 0.591 58.737 58.100 0.076 0.000 1.260 75 Y CB 0.310 38.762 38.460 -0.013 0.000 1.151 75 Y HN 0.512 nan 8.280 nan 0.000 0.539 76 D N -1.920 118.489 120.400 0.015 0.000 2.433 76 D HA 0.173 4.828 4.640 0.025 0.000 0.211 76 D C 1.697 177.541 176.300 -0.760 0.000 1.114 76 D CA 0.586 54.375 54.000 -0.352 0.000 0.837 76 D CB 0.071 40.793 40.800 -0.130 0.000 0.984 76 D HN 0.209 nan 8.370 nan 0.000 0.505 77 G N 0.316 108.880 108.800 -0.394 0.000 2.187 77 G HA2 -0.334 3.641 3.960 0.025 0.000 0.261 77 G HA3 -0.334 3.641 3.960 0.025 0.000 0.261 77 G C 0.278 175.206 174.900 0.047 0.000 1.000 77 G CA 0.517 45.481 45.100 -0.227 0.000 0.718 77 G HN 0.543 nan 8.290 nan 0.000 0.519 78 K N -0.308 120.139 120.400 0.078 0.000 2.339 78 K HA 0.479 4.814 4.320 0.025 0.000 0.286 78 K C 0.352 177.135 176.600 0.306 0.000 1.050 78 K CA -0.664 55.722 56.287 0.165 0.000 0.956 78 K CB -0.019 32.535 32.500 0.091 0.000 0.990 78 K HN 0.879 nan 8.250 nan 0.000 0.475 79 F N 3.451 123.519 119.950 0.197 0.000 2.578 79 F HA 0.185 4.728 4.527 0.027 0.000 0.376 79 F C 1.222 176.965 175.800 -0.096 0.000 1.085 79 F CA 0.179 58.146 58.000 -0.055 0.000 1.260 79 F CB 1.138 40.031 39.000 -0.179 0.000 1.095 79 F HN 0.903 nan 8.300 nan 0.000 0.573 80 E N 4.310 123.806 120.200 -1.175 0.000 2.192 80 E HA 0.192 4.557 4.350 0.025 0.000 0.196 80 E C -0.731 175.167 176.600 -1.170 0.000 0.922 80 E CA 0.756 56.668 56.400 -0.814 0.000 0.924 80 E CB 0.222 29.664 29.700 -0.430 0.000 0.911 80 E HN 0.644 nan 8.360 nan 0.000 0.478 81 K N -1.635 117.905 120.400 -1.434 0.000 2.597 81 K HA 0.473 4.808 4.320 0.025 0.000 0.282 81 K C -1.362 174.927 176.600 -0.519 0.000 0.975 81 K CA -0.824 54.955 56.287 -0.848 0.000 0.867 81 K CB 1.466 33.680 32.500 -0.475 0.000 1.465 81 K HN -0.102 nan 8.250 nan 0.000 0.417 82 T N 1.733 116.205 114.554 -0.136 0.000 2.859 82 T HA 0.539 4.904 4.350 0.025 0.000 0.281 82 T C -0.366 174.200 174.700 -0.224 0.000 1.005 82 T CA -0.658 61.366 62.100 -0.127 0.000 1.025 82 T CB 0.552 69.401 68.868 -0.032 0.000 0.977 82 T HN 0.420 nan 8.240 nan 0.000 0.458 83 I N 2.931 123.310 120.570 -0.320 0.000 2.418 83 I HA 0.432 4.617 4.170 0.025 0.000 0.287 83 I C 0.157 175.978 176.117 -0.494 0.000 1.008 83 I CA -0.545 60.473 61.300 -0.471 0.000 1.104 83 I CB 1.670 39.220 38.000 -0.750 0.000 1.264 83 I HN 0.675 nan 8.210 nan 0.000 0.438 84 S N 3.271 118.778 115.700 -0.321 0.000 2.599 84 S HA 0.936 5.421 4.470 0.025 0.000 0.294 84 S C 0.163 174.787 174.600 0.039 0.000 1.094 84 S CA 0.083 58.197 58.200 -0.142 0.000 0.931 84 S CB 2.398 65.568 63.200 -0.050 0.000 1.093 84 S HN 0.970 nan 8.310 nan 0.000 0.488 85 G N 0.214 109.105 108.800 0.151 0.000 3.609 85 G HA2 0.025 4.000 3.960 0.025 0.000 0.219 85 G HA3 0.025 4.000 3.960 0.025 0.000 0.219 85 G C -0.137 174.857 174.900 0.157 0.000 0.951 85 G CA -0.535 44.700 45.100 0.225 0.000 0.867 85 G HN 0.758 nan 8.290 nan 0.000 0.478 86 H N 1.162 120.372 119.070 0.234 0.000 2.771 86 H HA 0.293 4.863 4.556 0.024 0.000 0.364 86 H C 0.926 176.299 175.328 0.074 0.000 1.133 86 H CA 0.598 56.730 56.048 0.141 0.000 1.423 86 H CB 1.346 31.188 29.762 0.133 0.000 1.425 86 H HN 0.207 nan 8.280 nan 0.000 0.606 87 K N 1.694 122.221 120.400 0.212 0.000 2.400 87 K HA 0.205 4.540 4.320 0.025 0.000 0.194 87 K C 0.250 176.897 176.600 0.078 0.000 1.033 87 K CA 0.490 56.845 56.287 0.113 0.000 1.021 87 K CB 0.682 33.235 32.500 0.088 0.000 0.808 87 K HN 0.311 nan 8.250 nan 0.000 0.505 88 L N -1.507 119.758 121.223 0.070 0.000 2.389 88 L HA 0.381 4.736 4.340 0.025 0.000 0.249 88 L C 0.353 177.195 176.870 -0.047 0.000 1.083 88 L CA -1.335 53.507 54.840 0.002 0.000 0.876 88 L CB 1.340 43.389 42.059 -0.016 0.000 1.489 88 L HN -0.044 nan 8.230 nan 0.000 0.412 89 G N 0.160 108.901 108.800 -0.098 0.000 2.699 89 G HA2 0.436 4.411 3.960 0.025 0.000 0.246 89 G HA3 0.436 4.411 3.960 0.025 0.000 0.246 89 G C -0.638 174.146 174.900 -0.193 0.000 1.219 89 G CA -0.250 44.774 45.100 -0.127 0.000 0.866 89 G HN 0.353 nan 8.290 nan 0.000 0.572 90 I N -0.322 120.137 120.570 -0.184 0.000 2.474 90 I HA 0.203 4.388 4.170 0.025 0.000 0.294 90 I C 0.689 176.692 176.117 -0.189 0.000 1.005 90 I CA -0.437 60.734 61.300 -0.216 0.000 1.113 90 I CB 2.359 40.263 38.000 -0.160 0.000 1.289 90 I HN 0.448 nan 8.210 nan 0.000 0.436 91 S N 2.153 117.733 115.700 -0.200 0.000 2.512 91 S HA 0.151 4.636 4.470 0.025 0.000 0.216 91 S C -0.191 174.326 174.600 -0.138 0.000 1.006 91 S CA 0.086 58.141 58.200 -0.240 0.000 0.915 91 S CB 0.025 62.968 63.200 -0.428 0.000 0.824 91 S HN 0.727 nan 8.310 nan 0.000 0.497 92 D N -0.725 119.641 120.400 -0.057 0.000 2.653 92 D HA 0.510 5.165 4.640 0.025 0.000 0.258 92 D C -1.727 174.597 176.300 0.041 0.000 1.252 92 D CA -0.275 53.765 54.000 0.066 0.000 0.777 92 D CB 1.999 42.892 40.800 0.155 0.000 1.339 92 D HN -0.070 nan 8.370 nan 0.000 0.422 93 V N 0.269 120.211 119.914 0.047 0.000 3.087 93 V HA 0.977 5.112 4.120 0.025 0.000 0.306 93 V C -1.586 174.551 176.094 0.072 0.000 1.187 93 V CA -0.006 62.309 62.300 0.026 0.000 0.999 93 V CB 1.760 33.541 31.823 -0.071 0.000 1.049 93 V HN 0.922 nan 8.190 nan 0.000 0.431 94 A N 3.808 126.694 122.820 0.110 0.000 2.594 94 A HA 0.845 5.180 4.320 0.025 0.000 0.295 94 A C -2.026 175.763 177.584 0.342 0.000 1.071 94 A CA -0.591 51.614 52.037 0.279 0.000 0.685 94 A CB 1.300 20.541 19.000 0.401 0.000 1.285 94 A HN 0.862 nan 8.150 nan 0.000 0.405 95 W N 1.308 122.815 121.300 0.345 0.000 2.512 95 W HA 0.551 5.220 4.660 0.016 0.000 0.335 95 W C 0.960 177.405 176.519 -0.123 0.000 1.088 95 W CA 0.154 57.599 57.345 0.166 0.000 1.236 95 W CB 1.795 31.320 29.460 0.110 0.000 1.307 95 W HN 0.859 nan 8.180 nan 0.000 0.567 96 S N 0.147 115.614 115.700 -0.388 0.000 2.614 96 S HA 0.148 4.633 4.470 0.025 0.000 0.265 96 S C 0.915 175.388 174.600 -0.211 0.000 1.303 96 S CA -0.457 57.208 58.200 -0.893 0.000 1.000 96 S CB 1.321 63.932 63.200 -0.982 0.000 0.935 96 S HN 0.451 nan 8.310 nan 0.000 0.551 97 S N 1.175 116.770 115.700 -0.176 0.000 2.399 97 S HA -0.117 4.368 4.470 0.025 0.000 0.231 97 S C 1.345 175.924 174.600 -0.035 0.000 1.022 97 S CA 1.458 59.628 58.200 -0.049 0.000 0.983 97 S CB -0.636 62.543 63.200 -0.035 0.000 0.803 97 S HN 0.958 nan 8.310 nan 0.000 0.480 98 D N 0.430 120.803 120.400 -0.044 0.000 2.336 98 D HA 0.114 4.769 4.640 0.025 0.000 0.229 98 D C 0.402 176.719 176.300 0.029 0.000 1.061 98 D CA 0.384 54.379 54.000 -0.008 0.000 0.875 98 D CB -0.538 40.259 40.800 -0.005 0.000 0.904 98 D HN 0.094 nan 8.370 nan 0.000 0.525 99 S N -0.784 114.946 115.700 0.050 0.000 3.358 99 S HA -0.223 4.262 4.470 0.025 0.000 0.309 99 S C 0.903 175.666 174.600 0.271 0.000 1.247 99 S CA 0.866 59.150 58.200 0.139 0.000 0.961 99 S CB -1.629 61.559 63.200 -0.021 0.000 1.074 99 S HN 0.477 nan 8.310 nan 0.000 0.625 100 N N 0.077 118.878 118.700 0.169 0.000 2.388 100 N HA 0.293 5.048 4.740 0.025 0.000 0.176 100 N C 0.369 175.958 175.510 0.132 0.000 1.062 100 N CA 0.625 53.756 53.050 0.135 0.000 0.895 100 N CB 0.200 38.729 38.487 0.070 0.000 1.018 100 N HN 0.499 nan 8.380 nan 0.000 0.456 101 L N 0.594 121.886 121.223 0.114 0.000 2.323 101 L HA 0.557 4.912 4.340 0.025 0.000 0.265 101 L C -0.664 176.282 176.870 0.127 0.000 1.012 101 L CA -0.695 54.214 54.840 0.114 0.000 0.820 101 L CB 2.471 44.599 42.059 0.115 0.000 1.334 101 L HN -0.235 nan 8.230 nan 0.000 0.427 102 L N 1.547 122.873 121.223 0.171 0.000 2.370 102 L HA 0.663 5.018 4.340 0.025 0.000 0.266 102 L C -0.888 176.222 176.870 0.399 0.000 1.002 102 L CA -0.820 54.102 54.840 0.138 0.000 0.818 102 L CB 2.726 44.669 42.059 -0.193 0.000 1.325 102 L HN 0.281 nan 8.230 nan 0.000 0.418 103 V N 1.877 122.015 119.914 0.373 0.000 2.628 103 V HA 0.749 4.884 4.120 0.025 0.000 0.306 103 V C -0.393 175.818 176.094 0.195 0.000 1.045 103 V CA -0.139 62.266 62.300 0.176 0.000 0.905 103 V CB 2.196 33.912 31.823 -0.177 0.000 0.997 103 V HN 0.875 nan 8.190 nan 0.000 0.436 104 S N 5.165 121.027 115.700 0.271 0.000 2.542 104 S HA 0.918 5.403 4.470 0.025 0.000 0.293 104 S C -0.516 174.179 174.600 0.158 0.000 1.089 104 S CA -0.330 58.028 58.200 0.265 0.000 0.961 104 S CB 1.885 65.384 63.200 0.497 0.000 1.062 104 S HN 1.609 nan 8.310 nan 0.000 0.483 105 A N 1.407 124.243 122.820 0.026 0.000 2.287 105 A HA 0.816 5.151 4.320 0.025 0.000 0.317 105 A C -0.050 177.430 177.584 -0.173 0.000 1.220 105 A CA -0.665 51.354 52.037 -0.031 0.000 0.835 105 A CB 1.139 20.152 19.000 0.022 0.000 1.180 105 A HN 0.935 nan 8.150 nan 0.000 0.500 106 S N 0.775 116.336 115.700 -0.233 0.000 2.600 106 S HA 0.428 4.913 4.470 0.025 0.000 0.300 106 S C 0.126 174.649 174.600 -0.128 0.000 1.087 106 S CA -0.532 57.465 58.200 -0.339 0.000 0.965 106 S CB 1.213 63.974 63.200 -0.731 0.000 1.089 106 S HN 0.599 nan 8.310 nan 0.000 0.496 107 D N 1.533 121.831 120.400 -0.169 0.000 2.309 107 D HA -0.078 4.577 4.640 0.025 0.000 0.212 107 D C 1.108 177.467 176.300 0.098 0.000 0.968 107 D CA 1.080 55.022 54.000 -0.097 0.000 0.882 107 D CB -0.179 40.425 40.800 -0.327 0.000 0.918 107 D HN 0.754 nan 8.370 nan 0.000 0.503 108 D N 0.390 120.819 120.400 0.048 0.000 2.371 108 D HA -0.121 4.534 4.640 0.025 0.000 0.234 108 D C 0.316 176.688 176.300 0.121 0.000 1.049 108 D CA 0.192 54.253 54.000 0.101 0.000 0.907 108 D CB -0.264 40.612 40.800 0.127 0.000 0.891 108 D HN 0.115 nan 8.370 nan 0.000 0.531 109 K N -1.836 118.645 120.400 0.135 0.000 3.500 109 K HA -0.173 4.162 4.320 0.025 0.000 0.313 109 K C 0.110 176.815 176.600 0.175 0.000 1.338 109 K CA 1.319 57.702 56.287 0.160 0.000 0.963 109 K CB -2.704 29.884 32.500 0.147 0.000 1.267 109 K HN 0.560 nan 8.250 nan 0.000 0.448 110 T N -1.309 113.329 114.554 0.139 0.000 2.942 110 T HA 0.741 5.106 4.350 0.025 0.000 0.289 110 T C -0.178 174.576 174.700 0.090 0.000 1.044 110 T CA -1.150 61.008 62.100 0.098 0.000 1.023 110 T CB 1.889 70.798 68.868 0.069 0.000 1.123 110 T HN 0.089 nan 8.240 nan 0.000 0.512 111 L N 1.046 122.219 121.223 -0.082 0.000 2.334 111 L HA 0.655 5.010 4.340 0.025 0.000 0.272 111 L C 0.303 177.069 176.870 -0.174 0.000 1.020 111 L CA -0.740 54.045 54.840 -0.093 0.000 0.812 111 L CB 1.571 43.437 42.059 -0.321 0.000 1.264 111 L HN 0.654 nan 8.230 nan 0.000 0.439 112 K N 2.252 122.563 120.400 -0.148 0.000 2.316 112 K HA 0.656 4.991 4.320 0.025 0.000 0.251 112 K C -1.257 174.983 176.600 -0.599 0.000 0.934 112 K CA -0.573 55.376 56.287 -0.564 0.000 0.802 112 K CB 2.360 34.241 32.500 -1.032 0.000 1.171 112 K HN 0.409 nan 8.250 nan 0.000 0.426 113 I N 2.047 122.253 120.570 -0.607 0.000 2.359 113 I HA 0.348 4.533 4.170 0.025 0.000 0.294 113 I C -1.013 174.819 176.117 -0.475 0.000 0.987 113 I CA -0.699 60.397 61.300 -0.340 0.000 1.225 113 I CB 0.870 38.784 38.000 -0.142 0.000 1.366 113 I HN 0.417 nan 8.210 nan 0.000 0.466 114 W N 3.960 125.251 121.300 -0.016 0.000 2.702 114 W HA 0.332 5.007 4.660 0.025 0.000 0.331 114 W C -0.410 176.087 176.519 -0.038 0.000 1.049 114 W CA -0.621 56.692 57.345 -0.054 0.000 1.230 114 W CB 1.095 30.497 29.460 -0.097 0.000 1.408 114 W HN 0.372 nan 8.180 nan 0.000 0.492 115 D N 1.514 122.023 120.400 0.182 0.000 2.325 115 D HA 0.187 4.842 4.640 0.025 0.000 0.251 115 D C 0.671 177.012 176.300 0.069 0.000 1.196 115 D CA -0.064 53.998 54.000 0.102 0.000 0.866 115 D CB 1.498 42.334 40.800 0.060 0.000 1.101 115 D HN 0.199 nan 8.370 nan 0.000 0.476 116 V N 3.241 123.172 119.914 0.028 0.000 2.548 116 V HA -0.185 3.950 4.120 0.025 0.000 0.249 116 V C 2.339 178.362 176.094 -0.120 0.000 1.055 116 V CA 1.866 64.123 62.300 -0.072 0.000 1.065 116 V CB -0.576 31.210 31.823 -0.062 0.000 0.681 116 V HN 0.767 nan 8.190 nan 0.000 0.462 117 S N 1.035 116.694 115.700 -0.068 0.000 2.387 117 S HA -0.153 4.332 4.470 0.025 0.000 0.226 117 S C 2.084 176.639 174.600 -0.076 0.000 1.026 117 S CA 1.504 59.651 58.200 -0.089 0.000 0.972 117 S CB -0.470 62.709 63.200 -0.034 0.000 0.814 117 S HN 0.691 nan 8.310 nan 0.000 0.477 118 S N 0.198 115.875 115.700 -0.038 0.000 2.478 118 S HA 0.408 4.893 4.470 0.025 0.000 0.222 118 S C 1.796 176.381 174.600 -0.026 0.000 1.008 118 S CA 0.716 58.900 58.200 -0.026 0.000 0.928 118 S CB -0.715 62.484 63.200 -0.002 0.000 0.781 118 S HN 1.591 nan 8.310 nan 0.000 0.518 119 G N 1.476 110.262 108.800 -0.023 0.000 2.162 119 G HA2 -0.339 3.636 3.960 0.025 0.000 0.260 119 G HA3 -0.339 3.636 3.960 0.025 0.000 0.260 119 G C -0.019 174.960 174.900 0.131 0.000 0.976 119 G CA 0.516 45.609 45.100 -0.011 0.000 0.655 119 G HN 0.843 nan 8.290 nan 0.000 0.533 120 K N 0.284 120.761 120.400 0.128 0.000 2.298 120 K HA 0.443 4.778 4.320 0.025 0.000 0.280 120 K C 0.761 177.468 176.600 0.180 0.000 1.032 120 K CA -0.265 56.103 56.287 0.135 0.000 0.958 120 K CB 0.454 32.984 32.500 0.050 0.000 0.978 120 K HN 0.335 nan 8.250 nan 0.000 0.472 121 C N 6.881 126.219 119.300 0.063 0.000 2.555 121 C HA 0.223 4.698 4.460 0.025 0.000 0.385 121 C C 1.442 176.285 174.990 -0.246 0.000 1.296 121 C CA -0.577 58.221 59.018 -0.366 0.000 1.757 121 C CB -1.461 25.895 27.740 -0.641 0.000 2.445 121 C HN 0.993 nan 8.230 nan 0.000 0.571 122 L N 4.182 125.257 121.223 -0.248 0.000 2.202 122 L HA 0.260 4.615 4.340 0.025 0.000 0.205 122 L C 0.956 177.720 176.870 -0.176 0.000 1.083 122 L CA 0.946 55.697 54.840 -0.149 0.000 0.790 122 L CB -0.414 41.595 42.059 -0.083 0.000 0.942 122 L HN 0.564 nan 8.230 nan 0.000 0.452 123 K N -0.071 120.170 120.400 -0.264 0.000 2.527 123 K HA 0.437 4.772 4.320 0.025 0.000 0.260 123 K C -1.148 175.256 176.600 -0.327 0.000 0.937 123 K CA -0.316 55.834 56.287 -0.229 0.000 0.826 123 K CB 2.391 34.795 32.500 -0.160 0.000 1.359 123 K HN -0.286 nan 8.250 nan 0.000 0.434 124 T N 2.075 116.472 114.554 -0.261 0.000 2.779 124 T HA 0.433 4.798 4.350 0.025 0.000 0.280 124 T C -0.523 174.031 174.700 -0.243 0.000 0.987 124 T CA -0.646 61.287 62.100 -0.279 0.000 0.966 124 T CB 0.732 69.468 68.868 -0.220 0.000 0.933 124 T HN 0.095 nan 8.240 nan 0.000 0.442 125 L N 4.281 125.281 121.223 -0.372 0.000 2.255 125 L HA 0.444 4.799 4.340 0.025 0.000 0.289 125 L C 0.374 177.007 176.870 -0.396 0.000 1.046 125 L CA 0.037 54.520 54.840 -0.594 0.000 0.816 125 L CB 0.445 41.695 42.059 -1.348 0.000 1.197 125 L HN 0.424 nan 8.230 nan 0.000 0.427 126 K N 1.875 122.286 120.400 0.018 0.000 2.270 126 K HA 0.789 5.124 4.320 0.025 0.000 0.255 126 K C 0.434 177.247 176.600 0.355 0.000 0.936 126 K CA -0.217 56.163 56.287 0.155 0.000 0.809 126 K CB 2.331 34.884 32.500 0.088 0.000 1.131 126 K HN 0.679 nan 8.250 nan 0.000 0.427 127 G N 1.257 110.234 108.800 0.295 0.000 3.724 127 G HA2 -0.109 3.866 3.960 0.025 0.000 0.212 127 G HA3 -0.109 3.866 3.960 0.025 0.000 0.212 127 G C -0.188 174.776 174.900 0.107 0.000 0.928 127 G CA -0.511 44.684 45.100 0.158 0.000 0.879 127 G HN 0.553 nan 8.290 nan 0.000 0.424 128 H N 1.659 120.879 119.070 0.249 0.000 2.948 128 H HA 0.319 4.889 4.556 0.025 0.000 0.351 128 H C 1.524 176.917 175.328 0.109 0.000 1.079 128 H CA 1.294 57.445 56.048 0.171 0.000 1.407 128 H CB 1.588 31.478 29.762 0.213 0.000 1.373 128 H HN 0.355 nan 8.280 nan 0.000 0.605 129 S N 1.407 117.241 115.700 0.223 0.000 2.539 129 S HA 0.088 4.573 4.470 0.025 0.000 0.221 129 S C 0.641 175.280 174.600 0.065 0.000 0.987 129 S CA -0.422 57.845 58.200 0.113 0.000 0.929 129 S CB 0.450 63.692 63.200 0.070 0.000 0.832 129 S HN 0.574 nan 8.310 nan 0.000 0.492 130 N N -0.058 118.691 118.700 0.081 0.000 3.344 130 N HA 0.313 5.068 4.740 0.025 0.000 0.296 130 N C -1.512 174.031 175.510 0.056 0.000 1.571 130 N CA -0.913 52.115 53.050 -0.037 0.000 0.844 130 N CB 0.494 38.932 38.487 -0.081 0.000 1.718 130 N HN 0.223 nan 8.380 nan 0.000 0.589 131 Y N 0.354 120.631 120.300 -0.039 0.000 2.904 131 Y HA -0.012 4.552 4.550 0.024 0.000 0.336 131 Y C 0.617 176.528 175.900 0.018 0.000 1.263 131 Y CA -0.505 57.546 58.100 -0.083 0.000 1.547 131 Y CB 0.310 38.575 38.460 -0.327 0.000 1.272 131 Y HN -0.016 nan 8.280 nan 0.000 0.596 132 V N 5.479 125.490 119.914 0.162 0.000 2.432 132 V HA -0.009 4.126 4.120 0.025 0.000 0.275 132 V C 0.134 176.340 176.094 0.186 0.000 1.043 132 V CA -0.147 62.202 62.300 0.083 0.000 0.925 132 V CB 0.996 32.852 31.823 0.055 0.000 0.985 132 V HN 0.832 nan 8.190 nan 0.000 0.466 133 F N 3.673 123.676 119.950 0.088 0.000 2.602 133 F HA 0.311 4.853 4.527 0.024 0.000 0.284 133 F C 0.889 176.767 175.800 0.129 0.000 1.111 133 F CA 0.077 58.163 58.000 0.144 0.000 1.405 133 F CB 0.773 39.922 39.000 0.248 0.000 1.121 133 F HN 0.638 nan 8.300 nan 0.000 0.603 134 C N -0.222 119.233 119.300 0.259 0.000 3.170 134 C HA 0.780 5.255 4.460 0.025 0.000 0.319 134 C C -0.604 174.509 174.990 0.205 0.000 1.260 134 C CA -1.365 57.791 59.018 0.229 0.000 1.374 134 C CB 0.756 28.675 27.740 0.299 0.000 1.739 134 C HN 0.525 nan 8.230 nan 0.000 0.479 135 C N 1.529 120.959 119.300 0.217 0.000 3.311 135 C HA 0.940 5.415 4.460 0.025 0.000 0.325 135 C C -1.425 173.712 174.990 0.245 0.000 1.352 135 C CA -0.315 58.816 59.018 0.188 0.000 1.308 135 C CB 1.441 29.244 27.740 0.105 0.000 1.619 135 C HN 1.148 nan 8.230 nan 0.000 0.469 136 N N -0.344 118.500 118.700 0.240 0.000 2.636 136 N HA 0.534 5.289 4.740 0.025 0.000 0.261 136 N C -1.753 173.995 175.510 0.397 0.000 1.195 136 N CA -0.326 52.953 53.050 0.383 0.000 0.902 136 N CB 1.554 40.332 38.487 0.485 0.000 1.627 136 N HN 0.747 nan 8.380 nan 0.000 0.491 137 F N 1.271 121.442 119.950 0.369 0.000 2.380 137 F HA 0.285 4.817 4.527 0.008 0.000 0.325 137 F C 1.561 177.477 175.800 0.193 0.000 1.136 137 F CA -0.469 57.697 58.000 0.277 0.000 1.171 137 F CB 0.689 39.798 39.000 0.181 0.000 1.230 137 F HN 0.439 nan 8.300 nan 0.000 0.554 138 N N 2.071 120.704 118.700 -0.111 0.000 2.347 138 N HA 0.181 4.936 4.740 0.025 0.000 0.253 138 N C -2.447 172.968 175.510 -0.159 0.000 1.274 138 N CA -1.708 50.934 53.050 -0.681 0.000 0.941 138 N CB -0.029 37.563 38.487 -1.492 0.000 1.200 138 N HN 0.142 nan 8.380 nan 0.000 0.514 139 P HA -0.036 nan 4.420 nan 0.000 0.217 139 P C 1.023 178.294 177.300 -0.049 0.000 1.151 139 P CA 1.618 64.689 63.100 -0.049 0.000 0.828 139 P CB 0.181 31.852 31.700 -0.048 0.000 0.788 140 Q N -0.968 118.785 119.800 -0.080 0.000 2.226 140 Q HA -0.045 4.310 4.340 0.025 0.000 0.204 140 Q C 0.989 176.977 176.000 -0.019 0.000 0.975 140 Q CA 1.143 56.917 55.803 -0.048 0.000 0.866 140 Q CB -0.906 27.797 28.738 -0.058 0.000 0.915 140 Q HN 0.001 nan 8.270 nan 0.000 0.440 141 S N 0.225 115.927 115.700 0.003 0.000 3.561 141 S HA -0.157 4.328 4.470 0.025 0.000 0.318 141 S C 0.673 175.378 174.600 0.174 0.000 1.181 141 S CA 0.748 59.015 58.200 0.113 0.000 0.916 141 S CB -1.642 61.518 63.200 -0.067 0.000 0.966 141 S HN 0.776 nan 8.310 nan 0.000 0.550 142 N N 0.702 119.460 118.700 0.097 0.000 2.299 142 N HA 0.148 4.903 4.740 0.025 0.000 0.187 142 N C 0.204 175.788 175.510 0.124 0.000 1.099 142 N CA 0.161 53.275 53.050 0.106 0.000 0.867 142 N CB 0.138 38.654 38.487 0.050 0.000 0.974 142 N HN 0.557 nan 8.380 nan 0.000 0.477 143 L N 0.587 121.879 121.223 0.114 0.000 2.371 143 L HA 0.585 4.940 4.340 0.025 0.000 0.262 143 L C -0.706 176.274 176.870 0.184 0.000 1.006 143 L CA -0.933 53.992 54.840 0.142 0.000 0.818 143 L CB 2.524 44.650 42.059 0.112 0.000 1.354 143 L HN -0.162 nan 8.230 nan 0.000 0.415 144 I N 1.527 122.233 120.570 0.227 0.000 2.569 144 I HA 0.476 4.661 4.170 0.025 0.000 0.296 144 I C -0.709 175.674 176.117 0.444 0.000 1.028 144 I CA -0.822 60.582 61.300 0.174 0.000 1.082 144 I CB 2.618 40.527 38.000 -0.152 0.000 1.264 144 I HN 0.207 nan 8.210 nan 0.000 0.429 145 V N 5.520 125.679 119.914 0.408 0.000 2.581 145 V HA 0.736 4.871 4.120 0.025 0.000 0.303 145 V C -0.297 175.951 176.094 0.256 0.000 1.041 145 V CA -0.013 62.426 62.300 0.232 0.000 0.907 145 V CB 2.017 33.732 31.823 -0.180 0.000 0.994 145 V HN 0.877 nan 8.190 nan 0.000 0.442 146 S N 4.134 120.041 115.700 0.346 0.000 2.599 146 S HA 0.938 5.423 4.470 0.025 0.000 0.287 146 S C -0.347 174.429 174.600 0.294 0.000 1.105 146 S CA -0.242 58.176 58.200 0.363 0.000 0.899 146 S CB 1.864 65.422 63.200 0.596 0.000 1.100 146 S HN 1.373 nan 8.310 nan 0.000 0.482 147 G N -0.183 108.737 108.800 0.200 0.000 2.524 147 G HA2 0.681 4.656 3.960 0.025 0.000 0.310 147 G HA3 0.681 4.656 3.960 0.025 0.000 0.310 147 G C -1.098 173.825 174.900 0.039 0.000 1.279 147 G CA -0.685 44.492 45.100 0.128 0.000 0.974 147 G HN 0.986 nan 8.290 nan 0.000 0.484 148 S N 0.170 115.846 115.700 -0.040 0.000 2.627 148 S HA 0.516 5.001 4.470 0.025 0.000 0.283 148 S C 0.333 174.992 174.600 0.100 0.000 1.127 148 S CA -0.662 57.499 58.200 -0.065 0.000 0.863 148 S CB 1.118 63.995 63.200 -0.539 0.000 1.121 148 S HN 0.410 nan 8.310 nan 0.000 0.479 149 F N 1.387 121.310 119.950 -0.044 0.000 2.408 149 F HA -0.062 4.479 4.527 0.024 0.000 0.300 149 F C 2.056 177.804 175.800 -0.088 0.000 1.090 149 F CA 1.358 59.304 58.000 -0.089 0.000 1.427 149 F CB 0.128 39.064 39.000 -0.107 0.000 1.070 149 F HN 0.761 nan 8.300 nan 0.000 0.549 150 D N 0.100 120.568 120.400 0.114 0.000 2.378 150 D HA -0.179 4.476 4.640 0.025 0.000 0.227 150 D C 0.478 176.811 176.300 0.055 0.000 1.012 150 D CA 0.855 54.903 54.000 0.079 0.000 0.905 150 D CB -0.651 40.227 40.800 0.131 0.000 0.895 150 D HN 0.505 nan 8.370 nan 0.000 0.532 151 E N -1.610 118.608 120.200 0.029 0.000 3.927 151 E HA -0.196 4.169 4.350 0.025 0.000 0.330 151 E C -0.305 176.338 176.600 0.071 0.000 0.751 151 E CA 0.866 57.284 56.400 0.030 0.000 1.254 151 E CB -2.002 27.708 29.700 0.017 0.000 1.643 151 E HN 0.529 nan 8.360 nan 0.000 0.430 152 S N -0.317 115.435 115.700 0.088 0.000 2.651 152 S HA 0.677 5.162 4.470 0.025 0.000 0.291 152 S C 0.061 174.718 174.600 0.094 0.000 1.141 152 S CA -0.768 57.470 58.200 0.063 0.000 1.027 152 S CB 2.464 65.702 63.200 0.064 0.000 1.043 152 S HN 0.075 nan 8.310 nan 0.000 0.530 153 V N 2.209 122.089 119.914 -0.058 0.000 2.417 153 V HA 0.531 4.666 4.120 0.025 0.000 0.291 153 V C 0.037 176.039 176.094 -0.152 0.000 1.024 153 V CA -0.683 61.566 62.300 -0.085 0.000 0.861 153 V CB 1.339 32.966 31.823 -0.328 0.000 0.985 153 V HN 0.887 nan 8.190 nan 0.000 0.436 154 R N 4.327 124.794 120.500 -0.056 0.000 2.664 154 R HA 0.714 5.069 4.340 0.025 0.000 0.286 154 R C -1.162 174.951 176.300 -0.312 0.000 0.967 154 R CA -0.721 55.171 56.100 -0.347 0.000 0.933 154 R CB 2.344 32.230 30.300 -0.689 0.000 1.146 154 R HN 0.574 nan 8.270 nan 0.000 0.468 155 I N 1.942 122.253 120.570 -0.432 0.000 2.378 155 I HA 0.364 4.549 4.170 0.025 0.000 0.291 155 I C -0.993 174.948 176.117 -0.293 0.000 0.992 155 I CA -0.538 60.659 61.300 -0.172 0.000 1.154 155 I CB 1.116 39.076 38.000 -0.066 0.000 1.315 155 I HN 0.372 nan 8.210 nan 0.000 0.448 156 W N 3.792 125.105 121.300 0.022 0.000 2.761 156 W HA 0.380 5.048 4.660 0.014 0.000 0.340 156 W C -0.418 176.110 176.519 0.014 0.000 1.072 156 W CA -0.646 56.697 57.345 -0.003 0.000 1.215 156 W CB 0.925 30.370 29.460 -0.027 0.000 1.420 156 W HN 0.332 nan 8.180 nan 0.000 0.519 157 D N 0.669 121.212 120.400 0.238 0.000 2.277 157 D HA 0.221 4.876 4.640 0.025 0.000 0.249 157 D C 0.709 177.100 176.300 0.152 0.000 1.134 157 D CA -0.110 53.984 54.000 0.158 0.000 0.863 157 D CB 1.732 42.593 40.800 0.102 0.000 1.143 157 D HN 0.165 nan 8.370 nan 0.000 0.458 158 V N 4.635 124.632 119.914 0.138 0.000 2.295 158 V HA -0.215 3.920 4.120 0.025 0.000 0.246 158 V C 2.189 178.339 176.094 0.093 0.000 1.049 158 V CA 1.600 63.979 62.300 0.132 0.000 1.024 158 V CB -0.448 31.512 31.823 0.228 0.000 0.648 158 V HN 0.649 nan 8.190 nan 0.000 0.447 159 K N 0.285 120.736 120.400 0.085 0.000 2.097 159 K HA -0.134 4.201 4.320 0.025 0.000 0.205 159 K C 2.165 178.790 176.600 0.041 0.000 1.050 159 K CA 1.906 58.227 56.287 0.057 0.000 0.938 159 K CB -0.403 32.127 32.500 0.049 0.000 0.718 159 K HN 0.705 nan 8.250 nan 0.000 0.442 160 T N -2.989 111.596 114.554 0.050 0.000 3.051 160 T HA 0.114 4.479 4.350 0.025 0.000 0.255 160 T C 1.488 176.214 174.700 0.044 0.000 1.085 160 T CA 0.577 62.702 62.100 0.043 0.000 1.109 160 T CB 0.163 69.061 68.868 0.050 0.000 0.921 160 T HN 0.320 nan 8.240 nan 0.000 0.488 161 G N 1.893 110.728 108.800 0.059 0.000 2.203 161 G HA2 -0.222 3.753 3.960 0.025 0.000 0.263 161 G HA3 -0.222 3.753 3.960 0.025 0.000 0.263 161 G C -0.077 174.929 174.900 0.177 0.000 1.012 161 G CA 0.260 45.393 45.100 0.055 0.000 0.749 161 G HN 0.608 nan 8.290 nan 0.000 0.512 162 K N -0.637 119.893 120.400 0.216 0.000 2.156 162 K HA 0.540 4.875 4.320 0.025 0.000 0.250 162 K C 0.314 177.060 176.600 0.243 0.000 0.955 162 K CA -0.939 55.489 56.287 0.235 0.000 0.855 162 K CB 1.660 34.220 32.500 0.099 0.000 1.101 162 K HN 0.229 nan 8.250 nan 0.000 0.434 163 C N 3.660 122.986 119.300 0.043 0.000 2.576 163 C HA 0.212 4.688 4.460 0.025 0.000 0.401 163 C C 1.993 176.820 174.990 -0.270 0.000 1.314 163 C CA -0.391 58.356 59.018 -0.452 0.000 1.855 163 C CB -1.463 25.759 27.740 -0.864 0.000 2.537 163 C HN 0.757 nan 8.230 nan 0.000 0.578 164 L N 3.722 124.792 121.223 -0.256 0.000 2.168 164 L HA 0.229 4.584 4.340 0.025 0.000 0.203 164 L C 0.942 177.697 176.870 -0.192 0.000 1.078 164 L CA 1.025 55.772 54.840 -0.155 0.000 0.780 164 L CB -0.363 41.649 42.059 -0.078 0.000 0.939 164 L HN 0.630 nan 8.230 nan 0.000 0.451 165 K N -0.682 119.551 120.400 -0.279 0.000 2.542 165 K HA 0.390 4.725 4.320 0.025 0.000 0.259 165 K C -1.300 175.096 176.600 -0.340 0.000 0.932 165 K CA -0.373 55.765 56.287 -0.248 0.000 0.820 165 K CB 2.522 34.913 32.500 -0.182 0.000 1.345 165 K HN -0.277 nan 8.250 nan 0.000 0.432 166 T N 2.905 117.285 114.554 -0.289 0.000 2.786 166 T HA 0.442 4.807 4.350 0.025 0.000 0.283 166 T C -0.468 174.082 174.700 -0.251 0.000 0.992 166 T CA -0.683 61.240 62.100 -0.295 0.000 0.954 166 T CB 0.476 69.189 68.868 -0.259 0.000 0.934 166 T HN 0.242 nan 8.240 nan 0.000 0.440 167 L N 5.329 126.361 121.223 -0.319 0.000 2.295 167 L HA 0.426 4.781 4.340 0.025 0.000 0.285 167 L C -1.803 174.895 176.870 -0.287 0.000 1.035 167 L CA -2.439 52.162 54.840 -0.398 0.000 0.806 167 L CB 1.444 42.990 42.059 -0.855 0.000 1.214 167 L HN 0.374 nan 8.230 nan 0.000 0.426 168 P HA 0.088 nan 4.420 nan 0.000 0.230 168 P C 0.329 177.615 177.300 -0.024 0.000 1.791 168 P CA -0.065 62.998 63.100 -0.062 0.000 1.020 168 P CB 0.694 32.387 31.700 -0.013 0.000 1.977 169 A N 1.439 124.202 122.820 -0.096 0.000 1.935 169 A HA 0.026 4.361 4.320 0.025 0.000 0.214 169 A C 0.506 177.925 177.584 -0.275 0.000 1.178 169 A CA 1.188 53.177 52.037 -0.080 0.000 0.640 169 A CB -0.526 18.366 19.000 -0.180 0.000 0.825 169 A HN 0.447 nan 8.150 nan 0.000 0.447 170 H N -3.450 115.673 119.070 0.089 0.000 2.990 170 H HA 0.476 5.047 4.556 0.024 0.000 0.343 170 H C -0.199 175.135 175.328 0.010 0.000 1.270 170 H CA -0.231 55.847 56.048 0.050 0.000 1.118 170 H CB 1.817 31.594 29.762 0.026 0.000 1.861 170 H HN 0.040 nan 8.280 nan 0.000 0.544 171 S N 0.258 116.044 115.700 0.144 0.000 2.602 171 S HA 0.209 4.695 4.470 0.025 0.000 0.240 171 S C -0.482 174.126 174.600 0.013 0.000 0.992 171 S CA -0.093 58.139 58.200 0.053 0.000 0.971 171 S CB 0.129 63.351 63.200 0.036 0.000 0.855 171 S HN 0.449 nan 8.310 nan 0.000 0.481 172 D N 0.189 120.591 120.400 0.004 0.000 2.692 172 D HA 0.340 4.995 4.640 0.025 0.000 0.290 172 D C -3.109 173.096 176.300 -0.159 0.000 1.281 172 D CA -1.528 52.416 54.000 -0.093 0.000 0.804 172 D CB 1.277 42.033 40.800 -0.074 0.000 1.331 172 D HN -0.239 nan 8.370 nan 0.000 0.432 173 P HA 0.059 nan 4.420 nan 0.000 0.267 173 P C -0.504 176.609 177.300 -0.312 0.000 1.200 173 P CA -0.117 62.671 63.100 -0.520 0.000 0.772 173 P CB 0.574 31.508 31.700 -1.278 0.000 0.855 174 V N 2.821 122.591 119.914 -0.241 0.000 2.385 174 V HA 0.060 4.195 4.120 0.025 0.000 0.269 174 V C 1.406 177.403 176.094 -0.161 0.000 1.043 174 V CA 0.530 62.726 62.300 -0.174 0.000 0.906 174 V CB 0.693 32.504 31.823 -0.020 0.000 0.995 174 V HN 0.685 nan 8.190 nan 0.000 0.467 175 S N 3.453 119.047 115.700 -0.177 0.000 2.458 175 S HA 0.455 4.940 4.470 0.025 0.000 0.223 175 S C 0.653 175.355 174.600 0.170 0.000 1.019 175 S CA 0.396 58.553 58.200 -0.072 0.000 0.937 175 S CB 0.352 63.452 63.200 -0.167 0.000 0.788 175 S HN 1.167 nan 8.310 nan 0.000 0.511 176 A N 0.680 123.514 122.820 0.023 0.000 2.604 176 A HA 0.695 5.030 4.320 0.025 0.000 0.295 176 A C -1.022 176.558 177.584 -0.006 0.000 1.067 176 A CA -0.470 51.566 52.037 -0.002 0.000 0.683 176 A CB 1.500 20.336 19.000 -0.274 0.000 1.281 176 A HN 1.089 nan 8.150 nan 0.000 0.407 177 V N -0.594 119.353 119.914 0.054 0.000 2.888 177 V HA 0.933 5.068 4.120 0.025 0.000 0.309 177 V C -0.959 175.228 176.094 0.155 0.000 1.114 177 V CA -0.575 61.761 62.300 0.061 0.000 0.940 177 V CB 1.527 33.377 31.823 0.045 0.000 1.021 177 V HN 1.598 nan 8.190 nan 0.000 0.426 178 H N 2.528 121.602 119.070 0.006 0.000 3.087 178 H HA 0.680 5.253 4.556 0.028 0.000 0.348 178 H C -1.857 173.599 175.328 0.214 0.000 1.092 178 H CA -0.729 55.414 56.048 0.158 0.000 1.285 178 H CB 1.663 31.541 29.762 0.194 0.000 1.875 178 H HN 0.678 nan 8.280 nan 0.000 0.512 179 F N 3.288 123.197 119.950 -0.068 0.000 2.382 179 F HA 0.201 4.756 4.527 0.046 0.000 0.331 179 F C 1.346 176.925 175.800 -0.368 0.000 1.121 179 F CA -0.266 57.673 58.000 -0.103 0.000 1.183 179 F CB 0.643 39.603 39.000 -0.067 0.000 1.207 179 F HN 0.687 nan 8.300 nan 0.000 0.555 180 N N 1.509 120.010 118.700 -0.332 0.000 2.374 180 N HA 0.147 4.902 4.740 0.025 0.000 0.284 180 N C 0.696 176.046 175.510 -0.266 0.000 1.280 180 N CA -0.326 52.295 53.050 -0.716 0.000 0.963 180 N CB 0.279 37.904 38.487 -1.436 0.000 1.141 180 N HN 0.517 nan 8.380 nan 0.000 0.565 181 R N -1.198 119.177 120.500 -0.210 0.000 2.235 181 R HA -0.066 4.289 4.340 0.025 0.000 0.213 181 R C -0.119 176.138 176.300 -0.071 0.000 1.059 181 R CA 1.261 57.313 56.100 -0.079 0.000 0.997 181 R CB -0.209 30.067 30.300 -0.041 0.000 0.884 181 R HN 0.753 nan 8.270 nan 0.000 0.462 182 D N -2.257 118.086 120.400 -0.094 0.000 2.431 182 D HA 0.089 4.744 4.640 0.025 0.000 0.213 182 D C 0.994 177.247 176.300 -0.077 0.000 1.130 182 D CA 0.497 54.455 54.000 -0.070 0.000 0.834 182 D CB 0.427 41.197 40.800 -0.051 0.000 0.985 182 D HN 0.122 nan 8.370 nan 0.000 0.504 183 G N 0.663 109.412 108.800 -0.085 0.000 2.189 183 G HA2 -0.386 3.589 3.960 0.025 0.000 0.267 183 G HA3 -0.386 3.589 3.960 0.025 0.000 0.267 183 G C 1.224 176.163 174.900 0.066 0.000 0.975 183 G CA 0.955 46.002 45.100 -0.088 0.000 0.644 183 G HN 0.720 nan 8.290 nan 0.000 0.537 184 S N -0.942 114.775 115.700 0.029 0.000 2.496 184 S HA 0.518 5.003 4.470 0.025 0.000 0.224 184 S C 0.912 175.570 174.600 0.096 0.000 0.996 184 S CA 0.627 58.862 58.200 0.059 0.000 0.927 184 S CB 0.237 63.449 63.200 0.019 0.000 0.774 184 S HN 0.606 nan 8.310 nan 0.000 0.524 185 L N 0.795 122.057 121.223 0.064 0.000 2.341 185 L HA 0.670 5.025 4.340 0.025 0.000 0.267 185 L C -0.823 176.150 176.870 0.172 0.000 1.009 185 L CA -1.008 53.881 54.840 0.081 0.000 0.819 185 L CB 1.962 43.983 42.059 -0.064 0.000 1.323 185 L HN 0.098 nan 8.230 nan 0.000 0.425 186 I N 1.712 122.416 120.570 0.223 0.000 2.498 186 I HA 0.438 4.623 4.170 0.025 0.000 0.290 186 I C -0.740 175.579 176.117 0.336 0.000 1.032 186 I CA -0.774 60.615 61.300 0.149 0.000 1.073 186 I CB 2.527 40.475 38.000 -0.086 0.000 1.251 186 I HN 0.212 nan 8.210 nan 0.000 0.426 187 V N 5.933 126.013 119.914 0.277 0.000 2.547 187 V HA 0.753 4.888 4.120 0.025 0.000 0.299 187 V C -0.244 175.903 176.094 0.089 0.000 1.040 187 V CA 0.011 62.337 62.300 0.042 0.000 0.913 187 V CB 1.981 33.534 31.823 -0.451 0.000 0.992 187 V HN 0.873 nan 8.190 nan 0.000 0.449 188 S N 4.284 120.088 115.700 0.172 0.000 2.570 188 S HA 0.903 5.388 4.470 0.025 0.000 0.286 188 S C -0.621 174.039 174.600 0.099 0.000 1.099 188 S CA -0.208 58.110 58.200 0.198 0.000 0.913 188 S CB 1.990 65.458 63.200 0.446 0.000 1.085 188 S HN 1.398 nan 8.310 nan 0.000 0.480 189 S N 0.489 116.121 115.700 -0.113 0.000 2.627 189 S HA 0.911 5.396 4.470 0.025 0.000 0.283 189 S C -0.634 173.634 174.600 -0.554 0.000 1.127 189 S CA -0.706 57.313 58.200 -0.303 0.000 0.863 189 S CB 1.504 64.554 63.200 -0.250 0.000 1.121 189 S HN 1.480 nan 8.310 nan 0.000 0.479 190 S N -0.867 114.490 115.700 -0.572 0.000 2.565 190 S HA 0.474 4.959 4.470 0.025 0.000 0.269 190 S C -0.657 173.759 174.600 -0.308 0.000 1.153 190 S CA -0.632 57.269 58.200 -0.499 0.000 0.835 190 S CB 0.462 63.200 63.200 -0.771 0.000 1.122 190 S HN 0.668 nan 8.310 nan 0.000 0.462 191 Y N 1.613 121.729 120.300 -0.306 0.000 2.556 191 Y HA -0.114 4.450 4.550 0.024 0.000 0.290 191 Y C 2.029 177.831 175.900 -0.162 0.000 1.149 191 Y CA 1.880 59.842 58.100 -0.230 0.000 1.329 191 Y CB -0.145 38.146 38.460 -0.282 0.000 0.975 191 Y HN 0.793 nan 8.280 nan 0.000 0.561 192 D N -1.409 118.981 120.400 -0.017 0.000 2.378 192 D HA -0.000 4.655 4.640 0.025 0.000 0.227 192 D C 1.888 178.177 176.300 -0.019 0.000 1.012 192 D CA 0.952 54.953 54.000 0.002 0.000 0.905 192 D CB -0.513 40.318 40.800 0.051 0.000 0.895 192 D HN 0.290 nan 8.370 nan 0.000 0.532 193 G N -0.333 108.424 108.800 -0.071 0.000 2.159 193 G HA2 -0.254 3.721 3.960 0.025 0.000 0.256 193 G HA3 -0.254 3.721 3.960 0.025 0.000 0.256 193 G C 0.009 174.867 174.900 -0.070 0.000 0.977 193 G CA 0.405 45.459 45.100 -0.076 0.000 0.652 193 G HN 0.428 nan 8.290 nan 0.000 0.531 194 L N -0.388 120.809 121.223 -0.043 0.000 2.334 194 L HA 0.697 5.052 4.340 0.025 0.000 0.272 194 L C 0.233 177.088 176.870 -0.024 0.000 1.020 194 L CA -1.109 53.724 54.840 -0.012 0.000 0.812 194 L CB 2.054 44.171 42.059 0.096 0.000 1.264 194 L HN 0.165 nan 8.230 nan 0.000 0.439 195 C N 1.766 121.009 119.300 -0.095 0.000 2.408 195 C HA 0.592 5.067 4.460 0.025 0.000 0.321 195 C C 0.055 174.971 174.990 -0.122 0.000 1.245 195 C CA -0.665 58.287 59.018 -0.109 0.000 1.523 195 C CB 1.507 29.077 27.740 -0.284 0.000 2.178 195 C HN 0.758 nan 8.230 nan 0.000 0.488 196 R N 2.508 122.973 120.500 -0.059 0.000 2.740 196 R HA 0.746 5.101 4.340 0.025 0.000 0.282 196 R C -1.274 174.784 176.300 -0.403 0.000 0.969 196 R CA -0.591 55.313 56.100 -0.326 0.000 0.918 196 R CB 1.814 31.810 30.300 -0.507 0.000 1.175 196 R HN 0.622 nan 8.270 nan 0.000 0.464 197 I N 1.607 121.860 120.570 -0.528 0.000 2.404 197 I HA 0.366 4.551 4.170 0.025 0.000 0.293 197 I C -0.949 174.881 176.117 -0.479 0.000 0.992 197 I CA -0.601 60.496 61.300 -0.337 0.000 1.149 197 I CB 1.236 39.132 38.000 -0.174 0.000 1.315 197 I HN 0.363 nan 8.210 nan 0.000 0.446 198 W N 3.646 124.941 121.300 -0.007 0.000 2.689 198 W HA 0.352 5.027 4.660 0.025 0.000 0.340 198 W C -0.270 176.258 176.519 0.014 0.000 1.060 198 W CA -0.597 56.741 57.345 -0.012 0.000 1.218 198 W CB 0.846 30.285 29.460 -0.033 0.000 1.410 198 W HN 0.351 nan 8.180 nan 0.000 0.528 199 D N 0.879 121.425 120.400 0.242 0.000 2.336 199 D HA 0.127 4.782 4.640 0.025 0.000 0.249 199 D C 1.135 177.543 176.300 0.180 0.000 1.213 199 D CA 0.453 54.554 54.000 0.168 0.000 0.870 199 D CB 1.204 42.073 40.800 0.116 0.000 1.076 199 D HN 0.321 nan 8.370 nan 0.000 0.483 200 T N 2.888 117.551 114.554 0.181 0.000 2.665 200 T HA -0.238 4.127 4.350 0.025 0.000 0.268 200 T C 1.846 176.623 174.700 0.129 0.000 1.035 200 T CA 1.639 63.855 62.100 0.193 0.000 1.151 200 T CB -0.259 68.778 68.868 0.282 0.000 0.862 200 T HN 0.585 nan 8.240 nan 0.000 0.438 201 A N 1.381 124.262 122.820 0.102 0.000 1.930 201 A HA -0.058 4.277 4.320 0.025 0.000 0.217 201 A C 2.520 180.134 177.584 0.051 0.000 1.175 201 A CA 2.043 54.120 52.037 0.067 0.000 0.627 201 A CB -0.542 18.490 19.000 0.053 0.000 0.815 201 A HN 0.613 nan 8.150 nan 0.000 0.443 202 S N -2.921 112.816 115.700 0.061 0.000 2.497 202 S HA 0.396 4.881 4.470 0.025 0.000 0.218 202 S C 1.502 176.134 174.600 0.055 0.000 1.023 202 S CA 1.168 59.398 58.200 0.050 0.000 0.913 202 S CB -0.005 63.227 63.200 0.053 0.000 0.800 202 S HN 1.898 nan 8.310 nan 0.000 0.505 203 G N 1.081 109.931 108.800 0.083 0.000 2.162 203 G HA2 -0.326 3.649 3.960 0.025 0.000 0.260 203 G HA3 -0.326 3.649 3.960 0.025 0.000 0.260 203 G C -0.123 174.912 174.900 0.225 0.000 0.976 203 G CA 0.405 45.556 45.100 0.085 0.000 0.655 203 G HN 0.846 nan 8.290 nan 0.000 0.533 204 Q N -0.147 119.779 119.800 0.211 0.000 2.293 204 Q HA 0.511 4.866 4.340 0.025 0.000 0.251 204 Q C 0.814 176.960 176.000 0.242 0.000 0.930 204 Q CA -0.366 55.564 55.803 0.212 0.000 0.893 204 Q CB 0.878 29.673 28.738 0.095 0.000 1.215 204 Q HN 0.597 nan 8.270 nan 0.000 0.425 205 C N 5.740 125.078 119.300 0.065 0.000 2.629 205 C HA 0.228 4.703 4.460 0.025 0.000 0.410 205 C C 1.216 176.044 174.990 -0.270 0.000 1.339 205 C CA -0.404 58.340 59.018 -0.457 0.000 1.810 205 C CB -1.293 25.990 27.740 -0.761 0.000 2.549 205 C HN 1.040 nan 8.230 nan 0.000 0.589 206 L N 3.917 124.976 121.223 -0.273 0.000 2.298 206 L HA 0.290 4.645 4.340 0.025 0.000 0.209 206 L C 1.032 177.808 176.870 -0.158 0.000 1.084 206 L CA 0.823 55.579 54.840 -0.140 0.000 0.816 206 L CB -0.356 41.665 42.059 -0.062 0.000 0.967 206 L HN 0.638 nan 8.230 nan 0.000 0.460 207 K N -0.554 119.696 120.400 -0.250 0.000 2.557 207 K HA 0.340 4.675 4.320 0.025 0.000 0.261 207 K C -1.332 175.100 176.600 -0.279 0.000 0.932 207 K CA -0.384 55.785 56.287 -0.198 0.000 0.829 207 K CB 2.627 35.066 32.500 -0.101 0.000 1.358 207 K HN -0.300 nan 8.250 nan 0.000 0.430 208 T N 3.114 117.533 114.554 -0.224 0.000 2.770 208 T HA 0.363 4.728 4.350 0.025 0.000 0.283 208 T C 0.017 174.590 174.700 -0.212 0.000 0.988 208 T CA -0.733 61.226 62.100 -0.234 0.000 0.957 208 T CB 0.535 69.286 68.868 -0.196 0.000 0.930 208 T HN 0.154 nan 8.240 nan 0.000 0.443 216 P HA 0.152 nan 4.420 nan 0.000 0.265 216 P C -0.608 176.528 177.300 -0.272 0.000 1.187 216 P CA -0.049 62.899 63.100 -0.252 0.000 0.766 216 P CB 0.388 31.842 31.700 -0.410 0.000 0.820 217 V N 3.074 122.816 119.914 -0.287 0.000 2.333 217 V HA 0.101 4.236 4.120 0.025 0.000 0.274 217 V C 1.218 177.140 176.094 -0.287 0.000 1.028 217 V CA 0.301 62.468 62.300 -0.222 0.000 0.851 217 V CB 0.867 32.577 31.823 -0.187 0.000 1.000 217 V HN 0.684 nan 8.190 nan 0.000 0.456 218 S N 3.870 119.445 115.700 -0.208 0.000 2.517 218 S HA 0.313 4.798 4.470 0.025 0.000 0.214 218 S C -0.135 174.479 174.600 0.023 0.000 0.991 218 S CA -0.050 58.035 58.200 -0.193 0.000 0.906 218 S CB 0.150 63.272 63.200 -0.129 0.000 0.789 218 S HN 0.565 nan 8.310 nan 0.000 0.513 219 F N 1.345 121.216 119.950 -0.131 0.000 2.654 219 F HA 0.539 5.081 4.527 0.024 0.000 0.314 219 F C -1.711 174.050 175.800 -0.065 0.000 1.116 219 F CA -1.055 56.886 58.000 -0.098 0.000 1.017 219 F CB 1.661 40.603 39.000 -0.096 0.000 1.285 219 F HN 0.078 nan 8.300 nan 0.000 0.448 220 V N 2.161 121.426 119.914 -1.082 0.000 3.049 220 V HA 0.877 5.012 4.120 0.025 0.000 0.309 220 V C -1.560 174.006 176.094 -0.881 0.000 1.148 220 V CA -0.995 60.890 62.300 -0.692 0.000 0.990 220 V CB 1.849 33.438 31.823 -0.391 0.000 1.039 220 V HN 1.041 nan 8.190 nan 0.000 0.430 221 K N 1.800 121.995 120.400 -0.343 0.000 2.562 221 K HA 0.602 4.937 4.320 0.025 0.000 0.267 221 K C -1.794 174.923 176.600 0.195 0.000 0.938 221 K CA -0.742 55.461 56.287 -0.140 0.000 0.840 221 K CB 1.997 34.431 32.500 -0.110 0.000 1.390 221 K HN 0.514 nan 8.250 nan 0.000 0.428 222 F N 1.888 122.170 119.950 0.554 0.000 2.450 222 F HA 0.140 4.684 4.527 0.028 0.000 0.339 222 F C 1.256 177.235 175.800 0.299 0.000 1.146 222 F CA 0.324 58.567 58.000 0.404 0.000 1.267 222 F CB 1.217 40.394 39.000 0.294 0.000 1.178 222 F HN 0.673 nan 8.300 nan 0.000 0.585 223 S N 2.052 117.867 115.700 0.193 0.000 2.614 223 S HA 0.244 4.729 4.470 0.025 0.000 0.265 223 S C -2.003 172.505 174.600 -0.152 0.000 1.303 223 S CA -1.110 56.735 58.200 -0.592 0.000 1.000 223 S CB 1.189 63.937 63.200 -0.753 0.000 0.935 223 S HN 0.370 nan 8.310 nan 0.000 0.551 224 P HA -0.103 nan 4.420 nan 0.000 0.218 224 P C 0.883 178.178 177.300 -0.008 0.000 1.148 224 P CA 1.279 64.381 63.100 0.003 0.000 0.822 224 P CB -0.242 31.473 31.700 0.025 0.000 0.784 225 N N -1.421 117.249 118.700 -0.051 0.000 2.457 225 N HA 0.012 4.767 4.740 0.025 0.000 0.180 225 N C 1.390 176.870 175.510 -0.050 0.000 1.050 225 N CA 1.307 54.331 53.050 -0.042 0.000 0.906 225 N CB -1.149 37.311 38.487 -0.044 0.000 0.968 225 N HN 0.181 nan 8.380 nan 0.000 0.445 226 G N -0.126 108.664 108.800 -0.016 0.000 2.217 226 G HA2 -0.349 3.626 3.960 0.025 0.000 0.246 226 G HA3 -0.349 3.626 3.960 0.025 0.000 0.246 226 G C 0.976 175.946 174.900 0.117 0.000 0.990 226 G CA 0.496 45.620 45.100 0.040 0.000 0.627 226 G HN 0.440 nan 8.290 nan 0.000 0.522 227 K N -0.862 119.441 120.400 -0.161 0.000 2.243 227 K HA 0.226 4.561 4.320 0.025 0.000 0.201 227 K C 0.433 176.717 176.600 -0.525 0.000 1.051 227 K CA 0.689 56.671 56.287 -0.509 0.000 0.970 227 K CB 0.144 32.103 32.500 -0.901 0.000 0.755 227 K HN 0.538 nan 8.250 nan 0.000 0.465 228 Y N -0.268 120.232 120.300 0.333 0.000 2.562 228 Y HA 0.453 5.018 4.550 0.026 0.000 0.343 228 Y C -0.040 176.160 175.900 0.500 0.000 1.025 228 Y CA -1.308 57.033 58.100 0.402 0.000 1.082 228 Y CB 1.547 40.200 38.460 0.322 0.000 1.264 228 Y HN -0.247 nan 8.280 nan 0.000 0.478 229 I N 2.651 123.598 120.570 0.629 0.000 2.404 229 I HA 0.260 4.445 4.170 0.025 0.000 0.293 229 I C -1.250 175.162 176.117 0.492 0.000 0.992 229 I CA -0.855 60.663 61.300 0.363 0.000 1.149 229 I CB 1.774 39.786 38.000 0.019 0.000 1.315 229 I HN 0.314 nan 8.210 nan 0.000 0.446 230 L N 7.113 128.604 121.223 0.448 0.000 2.282 230 L HA 0.796 5.151 4.340 0.025 0.000 0.288 230 L C -0.358 176.633 176.870 0.202 0.000 1.033 230 L CA 0.044 55.066 54.840 0.302 0.000 0.807 230 L CB 1.130 43.206 42.059 0.029 0.000 1.209 230 L HN 0.676 nan 8.230 nan 0.000 0.423 231 A N 4.470 127.429 122.820 0.232 0.000 2.371 231 A HA 0.935 5.270 4.320 0.025 0.000 0.311 231 A C -0.878 176.801 177.584 0.158 0.000 1.068 231 A CA -0.168 51.958 52.037 0.148 0.000 0.744 231 A CB 1.360 20.433 19.000 0.122 0.000 1.239 231 A HN 1.045 nan 8.150 nan 0.000 0.435 232 A N 1.557 124.461 122.820 0.140 0.000 2.337 232 A HA 0.888 5.223 4.320 0.025 0.000 0.329 232 A C 0.152 177.768 177.584 0.053 0.000 1.146 232 A CA -0.004 52.105 52.037 0.121 0.000 0.800 232 A CB 0.804 19.903 19.000 0.166 0.000 1.220 232 A HN 1.597 nan 8.150 nan 0.000 0.472 233 T N -0.418 114.158 114.554 0.036 0.000 2.907 233 T HA 0.546 4.911 4.350 0.025 0.000 0.292 233 T C 0.024 174.702 174.700 -0.038 0.000 1.043 233 T CA -0.634 61.453 62.100 -0.022 0.000 1.003 233 T CB 1.026 69.892 68.868 -0.003 0.000 1.084 233 T HN 0.383 nan 8.240 nan 0.000 0.483 234 L N 2.085 123.257 121.223 -0.084 0.000 2.855 234 L HA 0.207 4.562 4.340 0.025 0.000 0.245 234 L C 0.428 177.259 176.870 -0.065 0.000 1.276 234 L CA 0.001 54.792 54.840 -0.082 0.000 1.118 234 L CB -0.690 41.301 42.059 -0.114 0.000 1.444 234 L HN 0.769 nan 8.230 nan 0.000 0.440 235 D N -1.838 118.527 120.400 -0.057 0.000 2.788 235 D HA 0.001 4.656 4.640 0.025 0.000 0.289 235 D C 0.104 176.355 176.300 -0.082 0.000 1.340 235 D CA -0.628 53.338 54.000 -0.056 0.000 0.831 235 D CB -0.180 40.599 40.800 -0.034 0.000 1.103 235 D HN 0.045 nan 8.370 nan 0.000 0.476 236 N N 0.049 118.661 118.700 -0.147 0.000 2.727 236 N HA -0.150 4.605 4.740 0.025 0.000 0.249 236 N C -0.852 174.557 175.510 -0.168 0.000 1.048 236 N CA 1.190 54.050 53.050 -0.318 0.000 0.714 236 N CB -1.868 36.446 38.487 -0.289 0.000 0.959 236 N HN 0.398 nan 8.380 nan 0.000 0.544 237 T N 0.280 114.843 114.554 0.016 0.000 2.912 237 T HA 0.696 5.061 4.350 0.025 0.000 0.299 237 T C 0.232 175.013 174.700 0.134 0.000 1.052 237 T CA -0.611 61.555 62.100 0.110 0.000 0.996 237 T CB 2.351 71.234 68.868 0.026 0.000 1.070 237 T HN 0.070 nan 8.240 nan 0.000 0.465 238 L N 2.227 123.479 121.223 0.049 0.000 2.346 238 L HA 0.667 5.022 4.340 0.025 0.000 0.274 238 L C -0.212 176.682 176.870 0.040 0.000 1.007 238 L CA -0.794 54.044 54.840 -0.002 0.000 0.818 238 L CB 1.847 43.767 42.059 -0.231 0.000 1.284 238 L HN 0.391 nan 8.230 nan 0.000 0.424 239 K N 2.582 123.042 120.400 0.101 0.000 2.468 239 K HA 0.514 4.849 4.320 0.025 0.000 0.252 239 K C -1.600 175.065 176.600 0.109 0.000 0.932 239 K CA -0.875 55.421 56.287 0.014 0.000 0.794 239 K CB 2.831 35.333 32.500 0.004 0.000 1.241 239 K HN 0.236 nan 8.250 nan 0.000 0.428 240 L N 3.307 124.528 121.223 -0.003 0.000 2.257 240 L HA 0.428 4.783 4.340 0.025 0.000 0.290 240 L C -1.666 175.177 176.870 -0.046 0.000 1.044 240 L CA -0.029 54.881 54.840 0.118 0.000 0.810 240 L CB 0.224 42.367 42.059 0.139 0.000 1.193 240 L HN 0.492 nan 8.230 nan 0.000 0.425 241 W N 3.850 125.265 121.300 0.191 0.000 2.478 241 W HA 0.324 4.999 4.660 0.025 0.000 0.318 241 W C -0.054 176.662 176.519 0.329 0.000 1.062 241 W CA -0.513 56.947 57.345 0.192 0.000 1.210 241 W CB 1.099 30.654 29.460 0.157 0.000 1.325 241 W HN 0.436 nan 8.180 nan 0.000 0.496 242 D N 2.990 123.675 120.400 0.474 0.000 2.352 242 D HA -0.044 4.611 4.640 0.025 0.000 0.245 242 D C 0.636 177.133 176.300 0.328 0.000 1.224 242 D CA -0.162 54.088 54.000 0.416 0.000 0.879 242 D CB 0.602 41.563 40.800 0.267 0.000 1.057 242 D HN 0.499 nan 8.370 nan 0.000 0.491 243 Y N 2.715 123.183 120.300 0.279 0.000 2.395 243 Y HA 0.112 4.677 4.550 0.025 0.000 0.293 243 Y C 2.240 178.222 175.900 0.137 0.000 1.123 243 Y CA 0.946 59.167 58.100 0.201 0.000 1.227 243 Y CB -0.724 37.837 38.460 0.168 0.000 1.012 243 Y HN 0.293 nan 8.280 nan 0.000 0.552 244 S N 2.137 117.635 115.700 -0.336 0.000 2.359 244 S HA -0.173 4.312 4.470 0.025 0.000 0.224 244 S C 1.927 176.525 174.600 -0.004 0.000 1.035 244 S CA 1.789 59.897 58.200 -0.153 0.000 1.018 244 S CB -0.517 62.540 63.200 -0.239 0.000 0.876 244 S HN 0.573 nan 8.310 nan 0.000 0.448 245 K N 0.107 120.519 120.400 0.021 0.000 2.459 245 K HA 0.246 4.582 4.320 0.025 0.000 0.193 245 K C 1.154 177.825 176.600 0.119 0.000 1.030 245 K CA 0.449 56.774 56.287 0.063 0.000 1.026 245 K CB -0.106 32.429 32.500 0.060 0.000 0.809 245 K HN 0.547 nan 8.250 nan 0.000 0.504 246 G N 2.673 111.581 108.800 0.180 0.000 2.249 246 G HA2 -0.299 3.676 3.960 0.025 0.000 0.273 246 G HA3 -0.299 3.676 3.960 0.025 0.000 0.273 246 G C -0.453 174.668 174.900 0.368 0.000 1.036 246 G CA 0.552 45.797 45.100 0.241 0.000 0.824 246 G HN 0.315 nan 8.290 nan 0.000 0.504 247 K N -1.031 119.593 120.400 0.373 0.000 2.371 247 K HA 0.518 4.853 4.320 0.025 0.000 0.251 247 K C 0.002 176.585 176.600 -0.027 0.000 0.934 247 K CA -0.817 55.597 56.287 0.212 0.000 0.798 247 K CB 2.243 34.783 32.500 0.068 0.000 1.204 247 K HN 0.222 nan 8.250 nan 0.000 0.427 248 C N 4.515 123.429 119.300 -0.644 0.000 2.566 248 C HA 0.229 4.705 4.460 0.025 0.000 0.393 248 C C 1.484 176.166 174.990 -0.513 0.000 1.309 248 C CA -0.370 57.986 59.018 -1.104 0.000 1.801 248 C CB -1.430 25.414 27.740 -1.494 0.000 2.493 248 C HN 0.833 nan 8.230 nan 0.000 0.575 249 L N 3.675 124.663 121.223 -0.391 0.000 2.357 249 L HA 0.302 4.657 4.340 0.025 0.000 0.211 249 L C 0.932 177.633 176.870 -0.282 0.000 1.075 249 L CA 0.739 55.430 54.840 -0.249 0.000 0.830 249 L CB -0.370 41.584 42.059 -0.175 0.000 0.996 249 L HN 0.607 nan 8.230 nan 0.000 0.467 250 K N -0.210 119.972 120.400 -0.363 0.000 2.542 250 K HA 0.360 4.695 4.320 0.025 0.000 0.259 250 K C -0.834 175.394 176.600 -0.620 0.000 0.932 250 K CA -0.387 55.618 56.287 -0.469 0.000 0.820 250 K CB 2.568 34.800 32.500 -0.446 0.000 1.345 250 K HN -0.105 nan 8.250 nan 0.000 0.432 251 T N -0.828 113.317 114.554 -0.682 0.000 2.856 251 T HA 0.590 4.955 4.350 0.025 0.000 0.283 251 T C -1.076 173.120 174.700 -0.840 0.000 1.008 251 T CA -0.617 61.125 62.100 -0.596 0.000 0.997 251 T CB 0.501 69.182 68.868 -0.311 0.000 0.992 251 T HN 0.350 nan 8.240 nan 0.000 0.454 252 Y N 1.604 121.687 120.300 -0.361 0.000 2.350 252 Y HA 0.635 5.200 4.550 0.025 0.000 0.338 252 Y C 0.926 176.628 175.900 -0.330 0.000 0.961 252 Y CA -0.704 57.019 58.100 -0.628 0.000 1.100 252 Y CB 2.337 39.904 38.460 -1.487 0.000 1.179 252 Y HN 1.086 nan 8.280 nan 0.000 0.454 253 T N -1.658 113.000 114.554 0.175 0.000 2.838 253 T HA 0.769 5.134 4.350 0.025 0.000 0.292 253 T C 0.504 175.560 174.700 0.593 0.000 1.113 253 T CA -0.339 61.968 62.100 0.346 0.000 1.008 253 T CB 1.821 70.783 68.868 0.157 0.000 1.259 253 T HN 1.059 nan 8.240 nan 0.000 0.520 254 G N 0.538 109.587 108.800 0.416 0.000 2.428 254 G HA2 -0.064 3.911 3.960 0.025 0.000 0.199 254 G HA3 -0.064 3.911 3.960 0.025 0.000 0.199 254 G C -0.002 174.975 174.900 0.128 0.000 1.005 254 G CA 0.256 45.552 45.100 0.328 0.000 0.671 254 G HN 1.400 nan 8.290 nan 0.000 0.485 255 H N 0.080 118.975 119.070 -0.291 0.000 2.530 255 H HA 0.858 5.429 4.556 0.025 0.000 0.342 255 H C -0.175 174.997 175.328 -0.260 0.000 1.312 255 H CA -0.783 54.785 56.048 -0.799 0.000 1.376 255 H CB 1.141 30.313 29.762 -0.985 0.000 1.692 255 H HN 0.110 nan 8.280 nan 0.000 0.622 256 K N 0.684 120.883 120.400 -0.334 0.000 2.358 256 K HA 0.234 4.569 4.320 0.025 0.000 0.260 256 K C -1.140 175.343 176.600 -0.196 0.000 0.956 256 K CA -0.610 55.537 56.287 -0.233 0.000 0.834 256 K CB 1.221 33.685 32.500 -0.060 0.000 1.102 256 K HN 0.704 nan 8.250 nan 0.000 0.431 257 N N 3.211 121.770 118.700 -0.235 0.000 2.664 257 N HA 0.069 4.824 4.740 0.025 0.000 0.268 257 N C -0.851 174.620 175.510 -0.064 0.000 1.222 257 N CA -0.001 53.003 53.050 -0.077 0.000 0.805 257 N CB 0.924 39.392 38.487 -0.031 0.000 1.399 257 N HN 0.559 nan 8.380 nan 0.000 0.547 258 E N 1.625 121.814 120.200 -0.018 0.000 2.571 258 E HA 0.130 4.495 4.350 0.025 0.000 0.222 258 E C 0.874 177.452 176.600 -0.036 0.000 0.904 258 E CA 0.051 56.432 56.400 -0.033 0.000 1.157 258 E CB 0.986 30.668 29.700 -0.029 0.000 1.158 258 E HN 0.422 nan 8.360 nan 0.000 0.540 259 K N -0.731 119.649 120.400 -0.033 0.000 2.585 259 K HA 0.210 4.545 4.320 0.025 0.000 0.210 259 K C -0.673 175.776 176.600 -0.252 0.000 1.504 259 K CA 0.078 56.259 56.287 -0.177 0.000 1.029 259 K CB 0.772 33.072 32.500 -0.333 0.000 1.332 259 K HN -0.082 nan 8.250 nan 0.000 0.569 260 Y N -0.302 120.044 120.300 0.077 0.000 2.549 260 Y HA 0.341 4.905 4.550 0.025 0.000 0.339 260 Y C -0.430 175.526 175.900 0.093 0.000 1.053 260 Y CA -1.142 57.027 58.100 0.116 0.000 1.105 260 Y CB 1.670 40.182 38.460 0.086 0.000 1.258 260 Y HN -0.127 nan 8.280 nan 0.000 0.478 261 C N 4.365 123.859 119.300 0.324 0.000 2.252 261 C HA 0.420 4.895 4.460 0.025 0.000 0.342 261 C C 0.287 175.308 174.990 0.052 0.000 1.110 261 C CA -0.855 58.281 59.018 0.197 0.000 1.581 261 C CB -2.479 25.495 27.740 0.391 0.000 2.087 261 C HN 0.450 nan 8.230 nan 0.000 0.500 262 I N 3.099 123.677 120.570 0.013 0.000 2.396 262 I HA 0.327 4.512 4.170 0.025 0.000 0.292 262 I C 0.079 176.017 176.117 -0.299 0.000 0.999 262 I CA -0.236 61.029 61.300 -0.057 0.000 1.310 262 I CB 0.887 38.906 38.000 0.033 0.000 1.404 262 I HN 0.404 nan 8.210 nan 0.000 0.496 263 F N 4.115 123.842 119.950 -0.373 0.000 2.429 263 F HA 0.471 5.012 4.527 0.024 0.000 0.348 263 F C 0.763 176.094 175.800 -0.782 0.000 1.109 263 F CA 0.074 57.536 58.000 -0.895 0.000 1.232 263 F CB 0.796 39.507 39.000 -0.482 0.000 1.157 263 F HN 0.448 nan 8.300 nan 0.000 0.564 264 A N 2.848 125.095 122.820 -0.955 0.000 2.437 264 A HA 0.805 5.140 4.320 0.025 0.000 0.292 264 A C -0.976 176.536 177.584 -0.119 0.000 1.173 264 A CA -0.809 51.033 52.037 -0.325 0.000 0.785 264 A CB 1.573 20.444 19.000 -0.215 0.000 1.351 264 A HN 0.732 nan 8.150 nan 0.000 0.431 265 N N -0.900 117.762 118.700 -0.063 0.000 2.494 265 N HA 0.483 5.238 4.740 0.025 0.000 0.270 265 N C -1.939 173.534 175.510 -0.062 0.000 1.285 265 N CA -0.221 52.866 53.050 0.061 0.000 0.812 265 N CB 1.449 40.011 38.487 0.126 0.000 1.557 265 N HN 0.448 nan 8.380 nan 0.000 0.487 266 F N 0.671 120.723 119.950 0.171 0.000 2.408 266 F HA 0.311 4.853 4.527 0.025 0.000 0.344 266 F C 1.142 177.047 175.800 0.174 0.000 1.112 266 F CA -0.390 57.707 58.000 0.162 0.000 1.096 266 F CB 1.476 40.583 39.000 0.179 0.000 1.129 266 F HN 0.181 nan 8.300 nan 0.000 0.486 267 S N 2.737 118.648 115.700 0.352 0.000 2.433 267 S HA 0.537 5.022 4.470 0.025 0.000 0.310 267 S C 0.130 174.868 174.600 0.229 0.000 1.097 267 S CA -0.560 57.836 58.200 0.326 0.000 1.103 267 S CB 0.938 64.409 63.200 0.452 0.000 0.992 267 S HN 0.625 nan 8.310 nan 0.000 0.469 268 V N 2.489 122.513 119.914 0.182 0.000 3.337 268 V HA 0.254 4.389 4.120 0.025 0.000 0.307 268 V C 1.332 177.468 176.094 0.070 0.000 1.505 268 V CA 0.512 62.869 62.300 0.095 0.000 1.072 268 V CB -0.477 31.412 31.823 0.111 0.000 0.929 268 V HN 0.825 nan 8.190 nan 0.000 0.455 269 T N -2.291 112.330 114.554 0.112 0.000 3.014 269 T HA 0.400 4.765 4.350 0.025 0.000 0.263 269 T C 1.221 175.968 174.700 0.078 0.000 1.078 269 T CA 1.264 63.425 62.100 0.102 0.000 1.135 269 T CB 0.301 69.252 68.868 0.139 0.000 0.895 269 T HN 0.798 nan 8.240 nan 0.000 0.480 270 G N 0.731 109.580 108.800 0.082 0.000 3.244 270 G HA2 0.585 4.561 3.960 0.025 0.000 0.197 270 G HA3 0.585 4.561 3.960 0.025 0.000 0.197 270 G C 0.350 175.205 174.900 -0.076 0.000 1.531 270 G CA -0.229 44.911 45.100 0.065 0.000 0.747 270 G HN 0.537 nan 8.290 nan 0.000 0.763 271 G N 0.000 108.710 108.800 -0.150 0.000 2.636 271 G HA2 0.432 4.407 3.960 0.025 0.000 0.246 271 G HA3 0.432 4.407 3.960 0.025 0.000 0.246 271 G C -0.289 173.880 174.900 -1.219 0.000 1.216 271 G CA -0.405 44.238 45.100 -0.761 0.000 0.854 271 G HN 0.242 nan 8.290 nan 0.000 0.572 272 K N 1.066 120.890 120.400 -0.960 0.000 2.262 272 K HA 0.139 4.474 4.320 0.025 0.000 0.288 272 K C -0.913 175.396 176.600 -0.485 0.000 1.090 272 K CA 0.228 56.196 56.287 -0.531 0.000 0.918 272 K CB 0.626 33.008 32.500 -0.197 0.000 1.139 272 K HN 0.498 nan 8.250 nan 0.000 0.462 273 W N 2.850 124.237 121.300 0.145 0.000 2.820 273 W HA 0.478 5.153 4.660 0.025 0.000 0.350 273 W C 0.122 176.668 176.519 0.044 0.000 1.116 273 W CA -1.175 56.233 57.345 0.106 0.000 1.146 273 W CB 0.856 30.380 29.460 0.107 0.000 1.433 273 W HN 0.106 nan 8.180 nan 0.000 0.561 274 I N 2.513 123.212 120.570 0.215 0.000 2.377 274 I HA 0.386 4.571 4.170 0.025 0.000 0.293 274 I C -0.416 175.797 176.117 0.160 0.000 0.987 274 I CA -1.000 60.266 61.300 -0.057 0.000 1.185 274 I CB 1.042 38.695 38.000 -0.579 0.000 1.341 274 I HN 0.123 nan 8.210 nan 0.000 0.455 275 V N 5.040 124.994 119.914 0.067 0.000 2.555 275 V HA 0.630 4.765 4.120 0.025 0.000 0.302 275 V C -0.022 176.104 176.094 0.054 0.000 1.038 275 V CA -0.390 61.945 62.300 0.059 0.000 0.887 275 V CB 2.017 33.833 31.823 -0.013 0.000 0.991 275 V HN 0.874 nan 8.190 nan 0.000 0.434 276 S N 2.270 118.033 115.700 0.104 0.000 2.579 276 S HA 0.800 5.285 4.470 0.025 0.000 0.272 276 S C 0.022 174.652 174.600 0.051 0.000 1.141 276 S CA 0.086 58.325 58.200 0.065 0.000 0.843 276 S CB 1.861 65.122 63.200 0.102 0.000 1.122 276 S HN 1.126 nan 8.310 nan 0.000 0.468 277 G N 0.863 109.684 108.800 0.035 0.000 2.588 277 G HA2 0.592 4.567 3.960 0.025 0.000 0.278 277 G HA3 0.592 4.567 3.960 0.025 0.000 0.278 277 G C -0.454 174.517 174.900 0.118 0.000 1.307 277 G CA -0.157 44.976 45.100 0.056 0.000 1.016 277 G HN 0.946 nan 8.290 nan 0.000 0.503 278 S N -2.240 113.529 115.700 0.115 0.000 2.567 278 S HA 0.276 4.761 4.470 0.025 0.000 0.270 278 S C 0.117 174.770 174.600 0.088 0.000 1.152 278 S CA -0.534 57.742 58.200 0.126 0.000 0.835 278 S CB 1.609 64.910 63.200 0.168 0.000 1.115 278 S HN 0.583 nan 8.310 nan 0.000 0.459 279 E N 0.769 121.015 120.200 0.077 0.000 2.502 279 E HA 0.003 4.368 4.350 0.025 0.000 0.194 279 E C 0.024 176.669 176.600 0.074 0.000 1.062 279 E CA 0.423 56.869 56.400 0.076 0.000 0.867 279 E CB 0.034 29.808 29.700 0.124 0.000 0.888 279 E HN 0.608 nan 8.360 nan 0.000 0.510 280 D N -0.254 120.204 120.400 0.096 0.000 2.358 280 D HA -0.022 4.633 4.640 0.025 0.000 0.224 280 D C -0.145 176.219 176.300 0.107 0.000 1.123 280 D CA -0.320 53.744 54.000 0.105 0.000 0.833 280 D CB -0.083 40.796 40.800 0.132 0.000 0.946 280 D HN -0.137 nan 8.370 nan 0.000 0.505 281 N N -0.748 118.008 118.700 0.095 0.000 2.850 281 N HA -0.136 4.619 4.740 0.025 0.000 0.249 281 N C -0.943 174.637 175.510 0.116 0.000 1.060 281 N CA 0.444 53.550 53.050 0.092 0.000 0.825 281 N CB -1.259 37.283 38.487 0.091 0.000 1.132 281 N HN 0.287 nan 8.380 nan 0.000 0.564 282 L N 0.146 121.443 121.223 0.124 0.000 2.322 282 L HA 0.600 4.955 4.340 0.025 0.000 0.269 282 L C 0.532 177.429 176.870 0.045 0.000 1.012 282 L CA -1.205 53.659 54.840 0.040 0.000 0.815 282 L CB 1.712 43.730 42.059 -0.068 0.000 1.295 282 L HN -0.133 nan 8.230 nan 0.000 0.438 283 V N 1.951 121.777 119.914 -0.146 0.000 2.465 283 V HA 0.288 4.423 4.120 0.025 0.000 0.279 283 V C -0.567 175.339 176.094 -0.314 0.000 1.045 283 V CA -0.510 61.673 62.300 -0.196 0.000 0.938 283 V CB 0.742 32.306 31.823 -0.432 0.000 0.986 283 V HN 0.450 nan 8.190 nan 0.000 0.467 284 Y N 4.675 124.736 120.300 -0.398 0.000 2.334 284 Y HA 0.639 5.204 4.550 0.025 0.000 0.328 284 Y C 0.300 175.791 175.900 -0.683 0.000 1.130 284 Y CA -0.623 57.065 58.100 -0.687 0.000 1.163 284 Y CB 1.612 39.428 38.460 -1.074 0.000 1.207 284 Y HN 0.426 nan 8.280 nan 0.000 0.471 285 I N 3.103 123.296 120.570 -0.628 0.000 2.447 285 I HA 0.240 4.425 4.170 0.025 0.000 0.287 285 I C -1.058 174.856 176.117 -0.339 0.000 1.023 285 I CA -0.694 60.378 61.300 -0.380 0.000 1.083 285 I CB 1.290 39.026 38.000 -0.440 0.000 1.245 285 I HN 0.473 nan 8.210 nan 0.000 0.434 286 W N 3.757 125.035 121.300 -0.036 0.000 2.639 286 W HA 0.316 4.991 4.660 0.025 0.000 0.347 286 W C 0.169 176.831 176.519 0.238 0.000 1.067 286 W CA -0.637 56.749 57.345 0.069 0.000 1.218 286 W CB 1.610 31.107 29.460 0.061 0.000 1.393 286 W HN 0.426 nan 8.180 nan 0.000 0.557 287 N N 2.755 121.795 118.700 0.566 0.000 2.452 287 N HA -0.021 4.734 4.740 0.025 0.000 0.266 287 N C 0.743 176.515 175.510 0.437 0.000 1.175 287 N CA 0.166 53.560 53.050 0.574 0.000 0.945 287 N CB 1.107 39.865 38.487 0.452 0.000 1.063 287 N HN 0.547 nan 8.380 nan 0.000 0.472 288 L N 3.666 125.072 121.223 0.305 0.000 2.042 288 L HA -0.214 4.141 4.340 0.025 0.000 0.210 288 L C 1.958 178.997 176.870 0.281 0.000 1.076 288 L CA 1.395 56.385 54.840 0.251 0.000 0.749 288 L CB 0.005 42.160 42.059 0.160 0.000 0.893 288 L HN 0.600 nan 8.230 nan 0.000 0.432 289 Q N -0.788 119.117 119.800 0.174 0.000 2.062 289 Q HA -0.128 4.227 4.340 0.025 0.000 0.196 289 Q C 2.229 178.292 176.000 0.104 0.000 0.967 289 Q CA 2.123 57.988 55.803 0.103 0.000 0.832 289 Q CB -0.506 28.270 28.738 0.063 0.000 0.899 289 Q HN 0.671 nan 8.270 nan 0.000 0.442 290 T N -2.430 112.215 114.554 0.151 0.000 3.081 290 T HA 0.095 4.460 4.350 0.025 0.000 0.255 290 T C 0.623 175.408 174.700 0.143 0.000 1.113 290 T CA 0.476 62.652 62.100 0.126 0.000 1.082 290 T CB 0.156 69.107 68.868 0.139 0.000 0.939 290 T HN 0.334 nan 8.240 nan 0.000 0.506 291 K N 0.222 120.771 120.400 0.247 0.000 3.529 291 K HA -0.172 4.163 4.320 0.025 0.000 0.313 291 K C -0.175 176.680 176.600 0.424 0.000 1.316 291 K CA 1.143 57.605 56.287 0.293 0.000 0.988 291 K CB -1.808 30.653 32.500 -0.066 0.000 1.252 291 K HN 0.598 nan 8.250 nan 0.000 0.438 292 E N 0.864 121.269 120.200 0.342 0.000 2.354 292 E HA 0.200 4.565 4.350 0.025 0.000 0.269 292 E C 0.098 176.884 176.600 0.311 0.000 1.036 292 E CA -0.350 56.222 56.400 0.287 0.000 0.876 292 E CB 0.627 30.434 29.700 0.179 0.000 1.009 292 E HN 0.125 nan 8.360 nan 0.000 0.416 293 I N 3.803 124.467 120.570 0.157 0.000 2.587 293 I HA -0.099 4.086 4.170 0.025 0.000 0.284 293 I C 1.371 177.410 176.117 -0.130 0.000 1.134 293 I CA 0.024 61.230 61.300 -0.156 0.000 1.410 293 I CB 0.399 38.254 38.000 -0.241 0.000 1.392 293 I HN 0.469 nan 8.210 nan 0.000 0.545 294 V N 2.220 122.015 119.914 -0.199 0.000 3.085 294 V HA 0.228 4.363 4.120 0.025 0.000 0.245 294 V C 0.500 176.414 176.094 -0.300 0.000 1.114 294 V CA 0.426 62.597 62.300 -0.215 0.000 1.108 294 V CB -0.015 31.650 31.823 -0.264 0.000 0.798 294 V HN 0.856 nan 8.190 nan 0.000 0.471 295 Q N -0.086 119.479 119.800 -0.392 0.000 2.472 295 Q HA 0.517 4.872 4.340 0.025 0.000 0.281 295 Q C -1.841 173.850 176.000 -0.515 0.000 0.997 295 Q CA -0.715 54.856 55.803 -0.387 0.000 0.828 295 Q CB 2.669 31.198 28.738 -0.349 0.000 1.443 295 Q HN 0.499 nan 8.270 nan 0.000 0.390 296 K N 2.395 122.486 120.400 -0.514 0.000 2.324 296 K HA 0.557 4.892 4.320 0.025 0.000 0.253 296 K C -1.073 175.226 176.600 -0.502 0.000 0.932 296 K CA -0.615 55.281 56.287 -0.653 0.000 0.799 296 K CB 1.673 33.717 32.500 -0.759 0.000 1.154 296 K HN 0.439 nan 8.250 nan 0.000 0.425 297 L N 2.899 123.777 121.223 -0.576 0.000 2.280 297 L HA 0.330 4.685 4.340 0.025 0.000 0.287 297 L C -0.099 176.523 176.870 -0.413 0.000 1.023 297 L CA -0.730 53.701 54.840 -0.682 0.000 0.819 297 L CB 1.214 42.426 42.059 -1.412 0.000 1.212 297 L HN 0.500 nan 8.230 nan 0.000 0.420 298 Q N 2.032 121.748 119.800 -0.141 0.000 2.274 298 Q HA 0.605 4.960 4.340 0.025 0.000 0.260 298 Q C 0.199 176.313 176.000 0.191 0.000 0.974 298 Q CA 0.375 56.187 55.803 0.015 0.000 0.876 298 Q CB 2.244 30.971 28.738 -0.019 0.000 1.297 298 Q HN 0.852 nan 8.270 nan 0.000 0.446 299 G N 2.802 111.681 108.800 0.131 0.000 3.611 299 G HA2 -0.104 3.871 3.960 0.025 0.000 0.217 299 G HA3 -0.104 3.871 3.960 0.025 0.000 0.217 299 G C -0.034 174.868 174.900 0.004 0.000 1.023 299 G CA -0.482 44.653 45.100 0.058 0.000 0.887 299 G HN 0.658 nan 8.290 nan 0.000 0.420 300 H N 1.429 120.578 119.070 0.131 0.000 2.836 300 H HA 0.334 4.905 4.556 0.025 0.000 0.368 300 H C 1.377 176.731 175.328 0.043 0.000 1.164 300 H CA 1.506 57.600 56.048 0.077 0.000 1.425 300 H CB 1.303 31.114 29.762 0.083 0.000 1.414 300 H HN 0.339 nan 8.280 nan 0.000 0.614 301 T N -1.655 113.006 114.554 0.178 0.000 3.132 301 T HA 0.177 4.542 4.350 0.025 0.000 0.274 301 T C 0.128 174.868 174.700 0.066 0.000 1.011 301 T CA -0.443 61.714 62.100 0.095 0.000 0.899 301 T CB 0.447 69.353 68.868 0.063 0.000 1.089 301 T HN 0.442 nan 8.240 nan 0.000 0.543 302 D N -0.016 120.420 120.400 0.060 0.000 2.677 302 D HA 0.331 4.986 4.640 0.025 0.000 0.298 302 D C -0.701 175.573 176.300 -0.043 0.000 1.250 302 D CA -0.684 53.316 54.000 -0.001 0.000 0.888 302 D CB 1.982 42.763 40.800 -0.030 0.000 1.397 302 D HN -0.058 nan 8.370 nan 0.000 0.461 303 V N 0.995 120.847 119.914 -0.104 0.000 2.681 303 V HA 0.004 4.139 4.120 0.025 0.000 0.306 303 V C 0.413 176.396 176.094 -0.185 0.000 1.077 303 V CA 0.123 62.332 62.300 -0.152 0.000 1.224 303 V CB 0.609 32.224 31.823 -0.347 0.000 0.879 303 V HN 0.292 nan 8.190 nan 0.000 0.494 304 V N 7.414 127.252 119.914 -0.128 0.000 2.338 304 V HA 0.125 4.260 4.120 0.025 0.000 0.255 304 V C 0.949 176.976 176.094 -0.111 0.000 1.082 304 V CA 0.076 62.270 62.300 -0.176 0.000 0.951 304 V CB 0.688 32.448 31.823 -0.104 0.000 1.102 304 V HN 0.829 nan 8.190 nan 0.000 0.489 305 I N 4.067 124.558 120.570 -0.131 0.000 2.761 305 I HA 0.077 4.262 4.170 0.025 0.000 0.261 305 I C 1.059 177.237 176.117 0.101 0.000 1.198 305 I CA 1.122 62.397 61.300 -0.041 0.000 1.482 305 I CB 0.434 38.391 38.000 -0.072 0.000 1.100 305 I HN 0.573 nan 8.210 nan 0.000 0.445 306 S N -0.918 114.812 115.700 0.049 0.000 2.546 306 S HA 0.678 5.163 4.470 0.025 0.000 0.272 306 S C -0.456 174.123 174.600 -0.034 0.000 1.140 306 S CA -0.227 58.017 58.200 0.074 0.000 0.920 306 S CB 0.881 64.035 63.200 -0.076 0.000 1.083 306 S HN 0.330 nan 8.310 nan 0.000 0.476 307 T N 1.040 115.570 114.554 -0.039 0.000 2.906 307 T HA 0.920 5.285 4.350 0.025 0.000 0.295 307 T C -0.589 174.093 174.700 -0.030 0.000 1.061 307 T CA -0.750 61.335 62.100 -0.024 0.000 1.000 307 T CB 1.586 70.441 68.868 -0.022 0.000 1.103 307 T HN 1.108 nan 8.240 nan 0.000 0.486 308 A N 0.626 123.480 122.820 0.057 0.000 2.515 308 A HA 0.731 5.066 4.320 0.025 0.000 0.298 308 A C -0.694 177.119 177.584 0.382 0.000 1.059 308 A CA -0.867 51.273 52.037 0.171 0.000 0.698 308 A CB 1.257 20.306 19.000 0.082 0.000 1.289 308 A HN 1.083 nan 8.150 nan 0.000 0.404 309 C N 0.927 120.457 119.300 0.383 0.000 2.351 309 C HA 0.588 5.063 4.460 0.025 0.000 0.326 309 C C 0.492 175.589 174.990 0.178 0.000 1.272 309 C CA -0.216 58.986 59.018 0.307 0.000 1.650 309 C CB 0.185 28.068 27.740 0.239 0.000 2.257 309 C HN 1.046 nan 8.230 nan 0.000 0.505 310 H N 4.896 123.779 119.070 -0.310 0.000 2.897 310 H HA 0.113 4.685 4.556 0.027 0.000 0.347 310 H C -1.189 173.990 175.328 -0.248 0.000 1.068 310 H CA -0.300 55.284 56.048 -0.772 0.000 1.426 310 H CB 1.033 30.251 29.762 -0.908 0.000 1.410 310 H HN 0.445 nan 8.280 nan 0.000 0.597 311 P HA -0.098 nan 4.420 nan 0.000 0.223 311 P C 0.637 177.940 177.300 0.005 0.000 1.151 311 P CA 1.611 64.603 63.100 -0.179 0.000 0.787 311 P CB 0.479 32.034 31.700 -0.242 0.000 0.788 312 T N -5.948 108.715 114.554 0.182 0.000 2.966 312 T HA 0.186 4.551 4.350 0.025 0.000 0.254 312 T C 0.645 175.470 174.700 0.207 0.000 0.961 312 T CA -0.200 62.019 62.100 0.199 0.000 0.915 312 T CB 0.284 69.251 68.868 0.164 0.000 1.186 312 T HN -0.091 nan 8.240 nan 0.000 0.505 313 E N 2.079 122.437 120.200 0.263 0.000 2.232 313 E HA 0.384 4.749 4.350 0.025 0.000 0.264 313 E C -0.721 175.927 176.600 0.079 0.000 0.973 313 E CA -0.795 55.625 56.400 0.034 0.000 0.849 313 E CB 0.857 30.453 29.700 -0.174 0.000 1.198 313 E HN 0.152 nan 8.360 nan 0.000 0.407 314 N N 1.697 120.445 118.700 0.079 0.000 3.050 314 N HA 0.222 4.977 4.740 0.025 0.000 0.289 314 N C -0.554 175.114 175.510 0.264 0.000 1.209 314 N CA 0.317 53.470 53.050 0.171 0.000 1.154 314 N CB -0.195 38.322 38.487 0.050 0.000 1.444 314 N HN 0.292 nan 8.380 nan 0.000 0.529 315 I N 1.461 122.196 120.570 0.276 0.000 2.498 315 I HA 0.439 4.624 4.170 0.025 0.000 0.290 315 I C -0.155 176.163 176.117 0.336 0.000 1.032 315 I CA -0.678 60.796 61.300 0.290 0.000 1.073 315 I CB 2.128 40.136 38.000 0.013 0.000 1.251 315 I HN -0.036 nan 8.210 nan 0.000 0.426 316 I N 4.691 125.493 120.570 0.386 0.000 2.474 316 I HA 0.650 4.835 4.170 0.025 0.000 0.294 316 I C -0.059 176.371 176.117 0.522 0.000 1.005 316 I CA -0.555 60.932 61.300 0.313 0.000 1.113 316 I CB 2.053 39.970 38.000 -0.139 0.000 1.289 316 I HN 0.599 nan 8.210 nan 0.000 0.436 317 A N 4.348 127.460 122.820 0.487 0.000 2.337 317 A HA 0.851 5.186 4.320 0.025 0.000 0.329 317 A C -0.432 177.279 177.584 0.212 0.000 1.146 317 A CA -0.412 51.798 52.037 0.290 0.000 0.800 317 A CB 1.228 20.180 19.000 -0.080 0.000 1.220 317 A HN 0.710 nan 8.150 nan 0.000 0.472 318 S N 0.221 116.092 115.700 0.286 0.000 2.569 318 S HA 0.917 5.402 4.470 0.025 0.000 0.280 318 S C -0.527 174.167 174.600 0.156 0.000 1.111 318 S CA -0.103 58.240 58.200 0.238 0.000 0.887 318 S CB 1.801 65.258 63.200 0.429 0.000 1.095 318 S HN 2.195 nan 8.310 nan 0.000 0.476 319 A N 0.593 123.365 122.820 -0.081 0.000 2.556 319 A HA 1.013 5.348 4.320 0.025 0.000 0.294 319 A C -0.513 176.855 177.584 -0.361 0.000 1.091 319 A CA -0.554 51.375 52.037 -0.179 0.000 0.704 319 A CB 1.293 20.231 19.000 -0.104 0.000 1.300 319 A HN 1.935 nan 8.150 nan 0.000 0.406 320 A N 0.456 123.080 122.820 -0.328 0.000 2.485 320 A HA 0.823 5.158 4.320 0.025 0.000 0.292 320 A C -0.339 177.146 177.584 -0.165 0.000 1.147 320 A CA -0.621 51.230 52.037 -0.309 0.000 0.750 320 A CB 0.555 19.343 19.000 -0.353 0.000 1.331 320 A HN 0.878 nan 8.150 nan 0.000 0.419 321 L N 0.048 121.171 121.223 -0.165 0.000 2.777 321 L HA 0.208 4.563 4.340 0.025 0.000 0.195 321 L C 2.202 179.030 176.870 -0.070 0.000 1.190 321 L CA -0.469 54.288 54.840 -0.138 0.000 0.933 321 L CB 0.055 41.981 42.059 -0.221 0.000 1.758 321 L HN 1.002 nan 8.230 nan 0.000 0.515 322 E N 0.174 120.344 120.200 -0.049 0.000 2.160 322 E HA -0.245 4.120 4.350 0.025 0.000 0.195 322 E C 1.093 177.693 176.600 -0.000 0.000 0.991 322 E CA 1.787 58.178 56.400 -0.015 0.000 0.810 322 E CB -0.848 28.852 29.700 -0.002 0.000 0.742 322 E HN 0.636 nan 8.360 nan 0.000 0.466 323 N N 0.609 119.309 118.700 -0.000 0.000 2.461 323 N HA -0.056 4.699 4.740 0.025 0.000 0.188 323 N C 1.030 176.554 175.510 0.023 0.000 1.134 323 N CA 0.592 53.651 53.050 0.014 0.000 0.878 323 N CB 0.205 38.703 38.487 0.017 0.000 0.972 323 N HN 0.221 nan 8.380 nan 0.000 0.456 324 D N 0.397 120.811 120.400 0.024 0.000 3.165 324 D HA 0.062 4.717 4.640 0.025 0.000 0.264 324 D C 0.065 176.396 176.300 0.051 0.000 1.363 324 D CA 0.687 54.719 54.000 0.053 0.000 1.166 324 D CB 0.459 41.311 40.800 0.086 0.000 1.291 324 D HN -0.174 nan 8.370 nan 0.000 0.390 325 K N 0.378 120.799 120.400 0.034 0.000 3.391 325 K HA -0.125 4.210 4.320 0.025 0.000 0.307 325 K C -0.243 176.402 176.600 0.076 0.000 1.304 325 K CA 1.024 57.338 56.287 0.044 0.000 0.904 325 K CB -2.288 30.245 32.500 0.055 0.000 1.293 325 K HN 0.493 nan 8.250 nan 0.000 0.470 326 T N -1.825 112.779 114.554 0.084 0.000 2.942 326 T HA 0.781 5.146 4.350 0.025 0.000 0.289 326 T C 0.061 174.823 174.700 0.103 0.000 1.044 326 T CA -1.056 61.090 62.100 0.077 0.000 1.023 326 T CB 2.022 70.921 68.868 0.051 0.000 1.123 326 T HN 0.156 nan 8.240 nan 0.000 0.512 327 I N 1.102 121.663 120.570 -0.015 0.000 2.441 327 I HA 0.479 4.664 4.170 0.025 0.000 0.295 327 I C 0.062 176.138 176.117 -0.068 0.000 0.994 327 I CA -0.902 60.373 61.300 -0.042 0.000 1.144 327 I CB 1.908 39.740 38.000 -0.280 0.000 1.314 327 I HN 0.528 nan 8.210 nan 0.000 0.445 328 K N 6.268 126.682 120.400 0.023 0.000 2.270 328 K HA 0.684 5.019 4.320 0.025 0.000 0.255 328 K C -1.309 175.146 176.600 -0.242 0.000 0.936 328 K CA -0.658 55.470 56.287 -0.264 0.000 0.809 328 K CB 2.379 34.552 32.500 -0.544 0.000 1.131 328 K HN 0.426 nan 8.250 nan 0.000 0.427 329 L N 2.735 123.753 121.223 -0.342 0.000 2.322 329 L HA 0.517 4.873 4.340 0.025 0.000 0.281 329 L C -1.288 175.380 176.870 -0.337 0.000 1.014 329 L CA -0.717 54.068 54.840 -0.092 0.000 0.815 329 L CB 0.859 43.037 42.059 0.199 0.000 1.247 329 L HN 0.533 nan 8.230 nan 0.000 0.421 330 W N 2.921 124.277 121.300 0.094 0.000 2.819 330 W HA 0.639 5.313 4.660 0.024 0.000 0.337 330 W C -0.359 176.306 176.519 0.243 0.000 1.077 330 W CA -0.713 56.697 57.345 0.109 0.000 1.226 330 W CB 1.670 31.191 29.460 0.102 0.000 1.419 330 W HN 0.212 nan 8.180 nan 0.000 0.502 331 K N 1.559 122.174 120.400 0.358 0.000 2.378 331 K HA 0.712 5.047 4.320 0.025 0.000 0.252 331 K C -0.788 175.766 176.600 -0.077 0.000 0.931 331 K CA -0.464 55.924 56.287 0.168 0.000 0.794 331 K CB 1.986 34.504 32.500 0.031 0.000 1.181 331 K HN 0.363 nan 8.250 nan 0.000 0.425 332 S N 1.800 117.256 115.700 -0.405 0.000 2.600 332 S HA 0.276 4.762 4.470 0.025 0.000 0.300 332 S C -0.096 174.335 174.600 -0.283 0.000 1.087 332 S CA -0.737 57.106 58.200 -0.595 0.000 0.965 332 S CB 1.181 63.541 63.200 -1.400 0.000 1.089 332 S HN 0.720 nan 8.310 nan 0.000 0.496 333 D N 0.977 121.261 120.400 -0.193 0.000 2.347 333 D HA 0.102 4.757 4.640 0.025 0.000 0.215 333 D C 0.901 177.172 176.300 -0.048 0.000 0.976 333 D CA 0.701 54.643 54.000 -0.096 0.000 0.884 333 D CB -0.213 40.548 40.800 -0.065 0.000 0.915 333 D HN 0.612 nan 8.370 nan 0.000 0.526 334 C N 0.000 119.274 119.300 -0.043 0.000 2.653 334 C HA 0.000 4.475 4.460 0.025 0.000 0.325 334 C CA 0.000 59.077 59.018 0.099 0.000 1.963 334 C CB 0.000 27.822 27.740 0.137 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568