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 2h13_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 SGQCLKTLID DDNPPVSFVK 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 0.000 176.596 176.600 -0.006 0.000 0.988 32 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 32 K CB 0.000 32.446 32.500 -0.089 0.000 1.064 33 P HA 0.190 nan 4.420 nan 0.000 0.276 33 P C -1.051 176.182 177.300 -0.112 0.000 1.261 33 P CA -0.393 62.663 63.100 -0.073 0.000 0.800 33 P CB 0.416 32.047 31.700 -0.115 0.000 1.066 34 N N -0.327 118.284 118.700 -0.149 0.000 2.679 34 N HA 0.076 4.830 4.740 0.023 0.000 0.302 34 N C -1.089 174.343 175.510 -0.129 0.000 1.941 34 N CA -0.595 52.389 53.050 -0.110 0.000 0.875 34 N CB -0.931 37.508 38.487 -0.080 0.000 1.278 34 N HN 0.223 nan 8.380 nan 0.000 0.490 35 Y N 1.316 121.595 120.300 -0.035 0.000 2.721 35 Y HA 0.285 4.849 4.550 0.023 0.000 0.329 35 Y C 1.002 176.979 175.900 0.128 0.000 1.211 35 Y CA 0.211 58.340 58.100 0.049 0.000 1.512 35 Y CB 0.558 39.007 38.460 -0.019 0.000 1.249 35 Y HN 0.462 nan 8.280 nan 0.000 0.549 36 A N 4.252 127.243 122.820 0.286 0.000 2.386 36 A HA 0.585 4.919 4.320 0.023 0.000 0.311 36 A C -1.389 176.331 177.584 0.227 0.000 1.068 36 A CA -0.916 51.263 52.037 0.237 0.000 0.743 36 A CB 1.051 20.087 19.000 0.059 0.000 1.258 36 A HN 0.668 nan 8.150 nan 0.000 0.429 37 L N 1.724 122.988 121.223 0.068 0.000 2.462 37 L HA 0.290 4.644 4.340 0.023 0.000 0.272 37 L C 0.764 177.408 176.870 -0.376 0.000 1.166 37 L CA 0.804 55.379 54.840 -0.442 0.000 0.880 37 L CB 0.205 41.853 42.059 -0.685 0.000 1.142 37 L HN 0.742 nan 8.230 nan 0.000 0.473 38 K N 4.454 124.580 120.400 -0.456 0.000 2.344 38 K HA 0.302 4.636 4.320 0.023 0.000 0.200 38 K C -0.537 175.399 176.600 -1.107 0.000 1.132 38 K CA 0.692 56.569 56.287 -0.683 0.000 0.935 38 K CB 0.435 32.609 32.500 -0.543 0.000 1.089 38 K HN 0.444 nan 8.250 nan 0.000 0.496 39 F N 0.162 119.979 119.950 -0.221 0.000 2.619 39 F HA 0.328 4.870 4.527 0.024 0.000 0.308 39 F C -0.338 175.301 175.800 -0.270 0.000 1.097 39 F CA -0.832 57.059 58.000 -0.182 0.000 0.953 39 F CB 2.093 41.034 39.000 -0.098 0.000 1.287 39 F HN -0.390 nan 8.300 nan 0.000 0.446 40 T N 3.817 118.353 114.554 -0.030 0.000 2.807 40 T HA 0.654 5.018 4.350 0.023 0.000 0.279 40 T C -0.736 173.917 174.700 -0.079 0.000 0.993 40 T CA -0.599 61.429 62.100 -0.121 0.000 0.970 40 T CB 0.887 69.665 68.868 -0.150 0.000 0.950 40 T HN 0.343 nan 8.240 nan 0.000 0.441 41 L N 2.817 123.924 121.223 -0.193 0.000 2.294 41 L HA 0.750 5.104 4.340 0.023 0.000 0.283 41 L C 0.161 176.893 176.870 -0.230 0.000 1.015 41 L CA -1.060 53.574 54.840 -0.343 0.000 0.831 41 L CB 1.104 42.564 42.059 -0.998 0.000 1.217 41 L HN 0.654 nan 8.230 nan 0.000 0.420 42 A N 1.848 124.673 122.820 0.010 0.000 2.317 42 A HA 0.873 5.207 4.320 0.023 0.000 0.327 42 A C 0.650 178.363 177.584 0.215 0.000 1.178 42 A CA 0.357 52.443 52.037 0.082 0.000 0.817 42 A CB 1.513 20.539 19.000 0.044 0.000 1.189 42 A HN 0.911 nan 8.150 nan 0.000 0.489 43 G N 0.394 109.294 108.800 0.166 0.000 3.953 43 G HA2 0.054 4.027 3.960 0.023 0.000 0.175 43 G HA3 0.054 4.027 3.960 0.023 0.000 0.175 43 G C 0.117 174.997 174.900 -0.032 0.000 0.875 43 G CA -0.358 44.752 45.100 0.016 0.000 0.908 43 G HN 0.716 nan 8.290 nan 0.000 0.367 44 H N 1.747 120.909 119.070 0.153 0.000 2.815 44 H HA 0.308 4.878 4.556 0.022 0.000 0.350 44 H C 1.576 176.925 175.328 0.035 0.000 1.080 44 H CA 1.329 57.428 56.048 0.084 0.000 1.433 44 H CB 1.702 31.522 29.762 0.097 0.000 1.432 44 H HN 0.298 nan 8.280 nan 0.000 0.592 45 T N -0.079 114.567 114.554 0.153 0.000 3.086 45 T HA 0.221 4.585 4.350 0.023 0.000 0.250 45 T C 0.570 175.304 174.700 0.056 0.000 1.074 45 T CA 0.041 62.185 62.100 0.073 0.000 0.988 45 T CB 0.718 69.609 68.868 0.039 0.000 0.988 45 T HN 0.371 nan 8.240 nan 0.000 0.530 46 K N 0.169 120.605 120.400 0.061 0.000 2.430 46 K HA 0.728 5.062 4.320 0.023 0.000 0.268 46 K C -0.651 175.944 176.600 -0.008 0.000 1.043 46 K CA -1.131 55.165 56.287 0.016 0.000 0.899 46 K CB 1.709 34.206 32.500 -0.005 0.000 1.472 46 K HN 0.100 nan 8.250 nan 0.000 0.451 47 A N 1.035 123.834 122.820 -0.035 0.000 2.616 47 A HA 0.056 4.390 4.320 0.023 0.000 0.234 47 A C 0.160 177.669 177.584 -0.125 0.000 1.024 47 A CA 0.099 52.094 52.037 -0.069 0.000 0.758 47 A CB -0.356 18.599 19.000 -0.075 0.000 0.939 47 A HN 0.338 nan 8.150 nan 0.000 0.510 48 V N 3.295 123.124 119.914 -0.141 0.000 2.649 48 V HA 0.276 4.410 4.120 0.023 0.000 0.292 48 V C 1.395 177.390 176.094 -0.164 0.000 1.055 48 V CA 0.628 62.798 62.300 -0.217 0.000 1.023 48 V CB 1.273 33.004 31.823 -0.154 0.000 0.992 48 V HN 1.209 nan 8.190 nan 0.000 0.480 49 S N 1.500 117.100 115.700 -0.166 0.000 2.527 49 S HA 0.199 4.683 4.470 0.023 0.000 0.227 49 S C 0.650 175.246 174.600 -0.007 0.000 1.059 49 S CA 0.346 58.499 58.200 -0.079 0.000 0.919 49 S CB 0.362 63.503 63.200 -0.099 0.000 0.805 49 S HN 1.067 nan 8.310 nan 0.000 0.500 50 S N 0.617 116.252 115.700 -0.108 0.000 2.537 50 S HA 0.690 5.173 4.470 0.023 0.000 0.271 50 S C -1.076 173.375 174.600 -0.248 0.000 1.148 50 S CA -0.372 57.672 58.200 -0.260 0.000 0.868 50 S CB 1.526 64.597 63.200 -0.216 0.000 1.115 50 S HN 1.097 nan 8.310 nan 0.000 0.461 51 V N -0.338 119.373 119.914 -0.339 0.000 2.735 51 V HA 0.934 5.068 4.120 0.023 0.000 0.310 51 V C -1.301 174.655 176.094 -0.230 0.000 1.061 51 V CA -0.768 61.397 62.300 -0.225 0.000 0.913 51 V CB 1.835 33.522 31.823 -0.227 0.000 1.005 51 V HN 0.984 nan 8.190 nan 0.000 0.428 52 K N 3.018 123.372 120.400 -0.078 0.000 2.525 52 K HA 0.532 4.866 4.320 0.023 0.000 0.254 52 K C -1.617 175.138 176.600 0.258 0.000 0.934 52 K CA -0.206 56.146 56.287 0.110 0.000 0.802 52 K CB 2.534 35.219 32.500 0.309 0.000 1.295 52 K HN 0.747 nan 8.250 nan 0.000 0.433 53 F N 1.637 121.720 119.950 0.222 0.000 2.396 53 F HA 0.112 4.651 4.527 0.021 0.000 0.343 53 F C 1.433 177.019 175.800 -0.355 0.000 1.104 53 F CA -0.177 57.839 58.000 0.028 0.000 1.161 53 F CB 1.134 40.078 39.000 -0.093 0.000 1.146 53 F HN 0.431 nan 8.300 nan 0.000 0.522 54 S N 3.266 118.552 115.700 -0.690 0.000 2.563 54 S HA 0.066 4.550 4.470 0.023 0.000 0.284 54 S C -1.980 172.271 174.600 -0.582 0.000 1.331 54 S CA -1.059 56.259 58.200 -1.469 0.000 1.047 54 S CB 0.871 63.174 63.200 -1.494 0.000 0.859 54 S HN 0.409 nan 8.310 nan 0.000 0.514 55 P HA -0.129 nan 4.420 nan 0.000 0.219 55 P C 0.933 178.117 177.300 -0.194 0.000 1.146 55 P CA 1.491 64.474 63.100 -0.195 0.000 0.808 55 P CB -0.321 31.325 31.700 -0.090 0.000 0.779 56 N N -1.840 116.736 118.700 -0.208 0.000 2.461 56 N HA 0.036 4.790 4.740 0.023 0.000 0.188 56 N C 1.221 176.639 175.510 -0.154 0.000 1.134 56 N CA 0.583 53.551 53.050 -0.136 0.000 0.878 56 N CB -0.514 37.926 38.487 -0.079 0.000 0.972 56 N HN 0.042 nan 8.380 nan 0.000 0.456 57 G N 0.929 109.560 108.800 -0.281 0.000 2.184 57 G HA2 -0.307 3.667 3.960 0.023 0.000 0.264 57 G HA3 -0.307 3.667 3.960 0.023 0.000 0.264 57 G C 0.886 175.670 174.900 -0.193 0.000 0.975 57 G CA 0.531 45.427 45.100 -0.340 0.000 0.642 57 G HN 0.425 nan 8.290 nan 0.000 0.536 58 E N -1.051 118.965 120.200 -0.306 0.000 2.216 58 E HA 0.078 4.442 4.350 0.023 0.000 0.192 58 E C 0.708 176.786 176.600 -0.870 0.000 0.988 58 E CA 0.763 56.789 56.400 -0.623 0.000 0.834 58 E CB 0.136 29.288 29.700 -0.914 0.000 0.772 58 E HN 0.746 nan 8.360 nan 0.000 0.479 59 W N -0.046 121.232 121.300 -0.037 0.000 2.950 59 W HA 0.466 5.138 4.660 0.021 0.000 0.340 59 W C -0.778 175.871 176.519 0.216 0.000 1.139 59 W CA -1.020 56.380 57.345 0.091 0.000 1.188 59 W CB 1.019 30.554 29.460 0.126 0.000 1.426 59 W HN -0.205 nan 8.180 nan 0.000 0.531 60 L N 2.705 124.273 121.223 0.575 0.000 2.322 60 L HA 0.873 5.226 4.340 0.023 0.000 0.281 60 L C -0.327 176.894 176.870 0.585 0.000 1.014 60 L CA -0.497 54.567 54.840 0.375 0.000 0.815 60 L CB 1.143 43.231 42.059 0.048 0.000 1.247 60 L HN 0.498 nan 8.230 nan 0.000 0.421 61 A N 3.174 126.311 122.820 0.529 0.000 2.324 61 A HA 0.830 5.164 4.320 0.023 0.000 0.330 61 A C -0.582 177.113 177.584 0.185 0.000 1.165 61 A CA -0.137 52.052 52.037 0.253 0.000 0.813 61 A CB 0.964 19.856 19.000 -0.179 0.000 1.197 61 A HN 0.811 nan 8.150 nan 0.000 0.484 62 S N 0.934 116.784 115.700 0.250 0.000 2.542 62 S HA 0.840 5.324 4.470 0.023 0.000 0.293 62 S C -0.287 174.393 174.600 0.134 0.000 1.089 62 S CA -0.096 58.238 58.200 0.223 0.000 0.961 62 S CB 1.561 65.052 63.200 0.485 0.000 1.062 62 S HN 1.584 nan 8.310 nan 0.000 0.483 63 S N 0.687 116.366 115.700 -0.035 0.000 2.600 63 S HA 0.892 5.376 4.470 0.023 0.000 0.300 63 S C -0.481 173.936 174.600 -0.305 0.000 1.087 63 S CA -0.708 57.423 58.200 -0.115 0.000 0.965 63 S CB 1.574 64.719 63.200 -0.092 0.000 1.089 63 S HN 1.247 nan 8.310 nan 0.000 0.496 64 S N -0.395 115.127 115.700 -0.297 0.000 2.579 64 S HA 0.644 5.128 4.470 0.023 0.000 0.272 64 S C 0.793 175.289 174.600 -0.174 0.000 1.141 64 S CA -0.201 57.790 58.200 -0.349 0.000 0.843 64 S CB 1.051 63.856 63.200 -0.657 0.000 1.122 64 S HN 1.519 nan 8.310 nan 0.000 0.468 65 A N 1.615 124.350 122.820 -0.143 0.000 2.131 65 A HA -0.081 4.252 4.320 0.023 0.000 0.220 65 A C 1.308 178.857 177.584 -0.059 0.000 1.158 65 A CA 2.121 54.099 52.037 -0.099 0.000 0.665 65 A CB -0.958 17.995 19.000 -0.079 0.000 0.795 65 A HN 0.926 nan 8.150 nan 0.000 0.460 66 D N -1.349 119.031 120.400 -0.033 0.000 2.352 66 D HA -0.016 4.638 4.640 0.023 0.000 0.232 66 D C 0.598 176.916 176.300 0.030 0.000 1.055 66 D CA 0.536 54.548 54.000 0.021 0.000 0.891 66 D CB -0.478 40.371 40.800 0.082 0.000 0.897 66 D HN 0.539 nan 8.370 nan 0.000 0.529 67 K N -1.631 118.774 120.400 0.008 0.000 3.512 67 K HA -0.160 4.174 4.320 0.023 0.000 0.309 67 K C -0.297 176.344 176.600 0.068 0.000 1.350 67 K CA 0.659 56.970 56.287 0.039 0.000 0.960 67 K CB -1.914 30.621 32.500 0.059 0.000 1.290 67 K HN 0.293 nan 8.250 nan 0.000 0.454 68 L N 1.055 122.318 121.223 0.067 0.000 2.330 68 L HA 0.608 4.962 4.340 0.023 0.000 0.271 68 L C 0.256 177.170 176.870 0.074 0.000 1.013 68 L CA -1.231 53.643 54.840 0.058 0.000 0.816 68 L CB 1.495 43.610 42.059 0.093 0.000 1.287 68 L HN -0.015 nan 8.230 nan 0.000 0.435 69 I N 1.691 122.216 120.570 -0.075 0.000 2.377 69 I HA 0.352 4.536 4.170 0.023 0.000 0.293 69 I C -0.335 175.715 176.117 -0.112 0.000 0.987 69 I CA -0.494 60.739 61.300 -0.111 0.000 1.185 69 I CB 1.600 39.363 38.000 -0.395 0.000 1.341 69 I HN 0.495 nan 8.210 nan 0.000 0.455 70 K N 6.160 126.561 120.400 0.001 0.000 2.259 70 K HA 0.650 4.984 4.320 0.023 0.000 0.249 70 K C -1.190 175.223 176.600 -0.311 0.000 0.942 70 K CA -0.832 55.319 56.287 -0.228 0.000 0.816 70 K CB 2.491 34.800 32.500 -0.319 0.000 1.155 70 K HN 0.325 nan 8.250 nan 0.000 0.428 71 I N 1.863 122.060 120.570 -0.623 0.000 2.441 71 I HA 0.418 4.602 4.170 0.023 0.000 0.295 71 I C -1.015 174.741 176.117 -0.601 0.000 0.994 71 I CA -0.787 60.265 61.300 -0.413 0.000 1.144 71 I CB 0.939 38.654 38.000 -0.475 0.000 1.314 71 I HN 0.598 nan 8.210 nan 0.000 0.445 72 W N 2.754 124.123 121.300 0.116 0.000 3.032 72 W HA 0.645 5.318 4.660 0.022 0.000 0.335 72 W C 0.426 177.148 176.519 0.338 0.000 1.154 72 W CA -1.010 56.428 57.345 0.155 0.000 1.204 72 W CB 1.189 30.720 29.460 0.118 0.000 1.416 72 W HN 0.655 nan 8.180 nan 0.000 0.521 73 G N 0.651 109.727 108.800 0.460 0.000 2.340 73 G HA2 0.382 4.356 3.960 0.023 0.000 0.245 73 G HA3 0.382 4.356 3.960 0.023 0.000 0.245 73 G C 0.755 175.719 174.900 0.105 0.000 1.294 73 G CA 0.159 45.376 45.100 0.195 0.000 0.896 73 G HN 0.816 nan 8.290 nan 0.000 0.522 74 A N 2.374 125.164 122.820 -0.049 0.000 2.015 74 A HA 0.035 4.369 4.320 0.023 0.000 0.219 74 A C 1.715 179.165 177.584 -0.223 0.000 1.163 74 A CA 1.098 53.119 52.037 -0.027 0.000 0.646 74 A CB -0.224 18.668 19.000 -0.180 0.000 0.806 74 A HN 0.769 nan 8.150 nan 0.000 0.448 75 Y N -0.229 120.062 120.300 -0.015 0.000 2.479 75 Y HA 0.038 4.602 4.550 0.023 0.000 0.283 75 Y C 1.735 177.569 175.900 -0.111 0.000 1.109 75 Y CA 0.692 58.758 58.100 -0.057 0.000 1.239 75 Y CB 0.290 38.690 38.460 -0.099 0.000 1.108 75 Y HN 0.520 nan 8.280 nan 0.000 0.548 76 D N -2.243 118.057 120.400 -0.166 0.000 2.474 76 D HA 0.179 4.833 4.640 0.023 0.000 0.213 76 D C 1.745 177.431 176.300 -1.023 0.000 1.120 76 D CA 0.631 54.253 54.000 -0.630 0.000 0.836 76 D CB 0.095 40.735 40.800 -0.266 0.000 1.019 76 D HN 0.210 nan 8.370 nan 0.000 0.507 77 G N 1.093 109.612 108.800 -0.468 0.000 2.168 77 G HA2 -0.372 3.602 3.960 0.023 0.000 0.263 77 G HA3 -0.372 3.602 3.960 0.023 0.000 0.263 77 G C 0.211 175.150 174.900 0.065 0.000 0.977 77 G CA 0.450 45.414 45.100 -0.226 0.000 0.659 77 G HN 0.623 nan 8.290 nan 0.000 0.533 78 K N 0.191 120.623 120.400 0.053 0.000 2.379 78 K HA 0.405 4.739 4.320 0.023 0.000 0.284 78 K C 0.377 177.161 176.600 0.307 0.000 1.044 78 K CA -0.925 55.460 56.287 0.164 0.000 0.974 78 K CB 0.077 32.625 32.500 0.081 0.000 0.962 78 K HN 0.121 nan 8.250 nan 0.000 0.474 79 F N 3.891 123.963 119.950 0.203 0.000 2.608 79 F HA -0.051 4.491 4.527 0.025 0.000 0.380 79 F C 1.001 176.727 175.800 -0.123 0.000 1.083 79 F CA 0.443 58.390 58.000 -0.089 0.000 1.266 79 F CB 0.946 39.813 39.000 -0.221 0.000 1.076 79 F HN 0.789 nan 8.300 nan 0.000 0.574 80 E N 4.230 123.729 120.200 -1.168 0.000 2.182 80 E HA 0.189 4.553 4.350 0.023 0.000 0.195 80 E C -0.662 175.205 176.600 -1.222 0.000 0.933 80 E CA 0.824 56.710 56.400 -0.856 0.000 0.940 80 E CB 0.205 29.593 29.700 -0.521 0.000 0.945 80 E HN 0.647 nan 8.360 nan 0.000 0.477 81 K N -1.792 117.699 120.400 -1.516 0.000 2.607 81 K HA 0.431 4.764 4.320 0.023 0.000 0.287 81 K C -1.405 174.828 176.600 -0.611 0.000 0.996 81 K CA -0.812 54.935 56.287 -0.900 0.000 0.876 81 K CB 1.331 33.532 32.500 -0.499 0.000 1.496 81 K HN -0.095 nan 8.250 nan 0.000 0.415 82 T N 1.669 116.116 114.554 -0.177 0.000 2.823 82 T HA 0.523 4.886 4.350 0.023 0.000 0.279 82 T C -0.387 174.180 174.700 -0.221 0.000 0.998 82 T CA -0.628 61.392 62.100 -0.132 0.000 0.994 82 T CB 0.486 69.344 68.868 -0.016 0.000 0.960 82 T HN 0.391 nan 8.240 nan 0.000 0.448 83 I N 2.582 122.960 120.570 -0.319 0.000 2.406 83 I HA 0.435 4.619 4.170 0.023 0.000 0.290 83 I C -0.009 175.826 176.117 -0.469 0.000 0.999 83 I CA -0.418 60.605 61.300 -0.460 0.000 1.124 83 I CB 1.718 39.282 38.000 -0.727 0.000 1.289 83 I HN 0.553 nan 8.210 nan 0.000 0.441 84 S N 3.065 118.584 115.700 -0.301 0.000 2.599 84 S HA 0.869 5.353 4.470 0.023 0.000 0.294 84 S C 0.483 175.139 174.600 0.094 0.000 1.094 84 S CA -0.131 58.008 58.200 -0.103 0.000 0.931 84 S CB 2.128 65.308 63.200 -0.032 0.000 1.093 84 S HN 0.985 nan 8.310 nan 0.000 0.488 85 G N 0.329 109.233 108.800 0.173 0.000 3.617 85 G HA2 -0.037 3.937 3.960 0.023 0.000 0.217 85 G HA3 -0.037 3.937 3.960 0.023 0.000 0.217 85 G C -0.318 174.669 174.900 0.145 0.000 0.967 85 G CA -0.647 44.581 45.100 0.214 0.000 0.878 85 G HN 0.694 nan 8.290 nan 0.000 0.439 86 H N 1.126 120.333 119.070 0.229 0.000 2.852 86 H HA 0.377 4.947 4.556 0.023 0.000 0.362 86 H C 1.347 176.717 175.328 0.071 0.000 1.122 86 H CA 0.897 57.025 56.048 0.133 0.000 1.419 86 H CB 1.086 30.926 29.762 0.129 0.000 1.401 86 H HN 0.151 nan 8.280 nan 0.000 0.609 87 K N 1.630 122.154 120.400 0.208 0.000 2.356 87 K HA 0.189 4.523 4.320 0.023 0.000 0.195 87 K C -0.203 176.439 176.600 0.071 0.000 1.037 87 K CA 0.499 56.851 56.287 0.108 0.000 1.014 87 K CB 0.625 33.174 32.500 0.082 0.000 0.815 87 K HN 0.352 nan 8.250 nan 0.000 0.507 88 L N -1.476 119.783 121.223 0.060 0.000 2.389 88 L HA 0.398 4.751 4.340 0.023 0.000 0.249 88 L C 0.284 177.116 176.870 -0.062 0.000 1.083 88 L CA -1.421 53.410 54.840 -0.015 0.000 0.876 88 L CB 1.237 43.268 42.059 -0.047 0.000 1.489 88 L HN -0.052 nan 8.230 nan 0.000 0.412 89 G N 0.355 109.087 108.800 -0.113 0.000 2.559 89 G HA2 0.382 4.356 3.960 0.023 0.000 0.235 89 G HA3 0.382 4.356 3.960 0.023 0.000 0.235 89 G C -0.591 174.191 174.900 -0.197 0.000 1.266 89 G CA -0.201 44.819 45.100 -0.135 0.000 0.847 89 G HN 0.349 nan 8.290 nan 0.000 0.583 90 I N 0.477 120.938 120.570 -0.182 0.000 2.377 90 I HA 0.171 4.355 4.170 0.023 0.000 0.293 90 I C 0.817 176.823 176.117 -0.185 0.000 0.987 90 I CA -0.440 60.731 61.300 -0.216 0.000 1.185 90 I CB 2.180 40.087 38.000 -0.155 0.000 1.341 90 I HN 0.456 nan 8.210 nan 0.000 0.455 91 S N 2.355 117.933 115.700 -0.203 0.000 2.503 91 S HA 0.114 4.598 4.470 0.023 0.000 0.215 91 S C -0.047 174.461 174.600 -0.154 0.000 1.003 91 S CA 0.185 58.230 58.200 -0.258 0.000 0.910 91 S CB 0.009 62.909 63.200 -0.500 0.000 0.790 91 S HN 0.718 nan 8.310 nan 0.000 0.514 92 D N -0.519 119.841 120.400 -0.066 0.000 2.654 92 D HA 0.522 5.176 4.640 0.023 0.000 0.231 92 D C -1.727 174.601 176.300 0.045 0.000 1.239 92 D CA -0.286 53.752 54.000 0.064 0.000 0.790 92 D CB 2.200 43.085 40.800 0.142 0.000 1.480 92 D HN -0.065 nan 8.370 nan 0.000 0.442 93 V N 0.659 120.603 119.914 0.050 0.000 3.012 93 V HA 0.957 5.091 4.120 0.023 0.000 0.307 93 V C -1.650 174.475 176.094 0.052 0.000 1.166 93 V CA -0.111 62.203 62.300 0.024 0.000 0.974 93 V CB 1.730 33.511 31.823 -0.070 0.000 1.040 93 V HN 0.881 nan 8.190 nan 0.000 0.428 94 A N 4.470 127.342 122.820 0.087 0.000 2.520 94 A HA 0.811 5.145 4.320 0.023 0.000 0.298 94 A C -1.846 175.917 177.584 0.299 0.000 1.051 94 A CA -0.583 51.595 52.037 0.235 0.000 0.690 94 A CB 1.193 20.406 19.000 0.354 0.000 1.281 94 A HN 0.875 nan 8.150 nan 0.000 0.402 95 W N 1.792 123.283 121.300 0.319 0.000 2.376 95 W HA 0.498 5.167 4.660 0.015 0.000 0.322 95 W C 1.101 177.634 176.519 0.024 0.000 1.160 95 W CA 0.349 57.815 57.345 0.203 0.000 1.218 95 W CB 1.517 31.055 29.460 0.131 0.000 1.205 95 W HN 0.846 nan 8.180 nan 0.000 0.559 96 S N 0.337 115.911 115.700 -0.210 0.000 2.584 96 S HA 0.028 4.512 4.470 0.023 0.000 0.270 96 S C 1.237 175.749 174.600 -0.148 0.000 1.346 96 S CA -0.094 57.653 58.200 -0.756 0.000 1.018 96 S CB 1.197 63.830 63.200 -0.946 0.000 0.899 96 S HN 0.583 nan 8.310 nan 0.000 0.542 97 S N 0.088 115.701 115.700 -0.144 0.000 2.447 97 S HA -0.130 4.354 4.470 0.023 0.000 0.233 97 S C 1.035 175.617 174.600 -0.031 0.000 1.006 97 S CA 0.788 58.970 58.200 -0.029 0.000 0.957 97 S CB -0.708 62.482 63.200 -0.017 0.000 0.773 97 S HN 0.912 nan 8.310 nan 0.000 0.507 98 D N 0.501 120.874 120.400 -0.045 0.000 2.328 98 D HA 0.169 4.823 4.640 0.023 0.000 0.226 98 D C 0.454 176.766 176.300 0.020 0.000 1.066 98 D CA 0.499 54.490 54.000 -0.015 0.000 0.861 98 D CB -0.495 40.296 40.800 -0.014 0.000 0.912 98 D HN 0.248 nan 8.370 nan 0.000 0.521 99 S N -0.775 114.954 115.700 0.048 0.000 3.261 99 S HA -0.198 4.285 4.470 0.023 0.000 0.287 99 S C 0.911 175.687 174.600 0.293 0.000 1.281 99 S CA 0.814 59.081 58.200 0.113 0.000 1.053 99 S CB -1.630 61.535 63.200 -0.059 0.000 1.251 99 S HN 0.457 nan 8.310 nan 0.000 0.659 100 N N 0.149 118.965 118.700 0.192 0.000 2.415 100 N HA 0.288 5.042 4.740 0.023 0.000 0.174 100 N C 0.389 175.994 175.510 0.159 0.000 1.048 100 N CA 0.637 53.783 53.050 0.162 0.000 0.895 100 N CB 0.204 38.739 38.487 0.080 0.000 1.036 100 N HN 0.498 nan 8.380 nan 0.000 0.449 101 L N 0.756 122.060 121.223 0.135 0.000 2.341 101 L HA 0.557 4.911 4.340 0.023 0.000 0.267 101 L C -0.572 176.386 176.870 0.147 0.000 1.009 101 L CA -0.739 54.176 54.840 0.125 0.000 0.819 101 L CB 2.281 44.398 42.059 0.096 0.000 1.323 101 L HN -0.241 nan 8.230 nan 0.000 0.425 102 L N 1.523 122.870 121.223 0.207 0.000 2.341 102 L HA 0.713 5.067 4.340 0.023 0.000 0.267 102 L C -0.779 176.366 176.870 0.459 0.000 1.009 102 L CA -0.905 54.055 54.840 0.199 0.000 0.819 102 L CB 2.591 44.581 42.059 -0.116 0.000 1.323 102 L HN 0.277 nan 8.230 nan 0.000 0.425 103 V N 1.164 121.302 119.914 0.373 0.000 2.680 103 V HA 0.771 4.905 4.120 0.023 0.000 0.309 103 V C -0.518 175.684 176.094 0.180 0.000 1.052 103 V CA -0.112 62.278 62.300 0.151 0.000 0.908 103 V CB 2.248 33.916 31.823 -0.259 0.000 1.001 103 V HN 0.897 nan 8.190 nan 0.000 0.431 104 S N 4.990 120.842 115.700 0.253 0.000 2.568 104 S HA 0.953 5.437 4.470 0.023 0.000 0.293 104 S C -0.517 174.181 174.600 0.163 0.000 1.089 104 S CA -0.342 58.012 58.200 0.257 0.000 0.945 104 S CB 1.952 65.443 63.200 0.485 0.000 1.077 104 S HN 1.701 nan 8.310 nan 0.000 0.485 105 A N 0.993 123.833 122.820 0.033 0.000 2.330 105 A HA 0.853 5.187 4.320 0.023 0.000 0.313 105 A C -0.227 177.250 177.584 -0.178 0.000 1.124 105 A CA -0.681 51.339 52.037 -0.030 0.000 0.774 105 A CB 1.443 20.459 19.000 0.026 0.000 1.198 105 A HN 1.006 nan 8.150 nan 0.000 0.465 106 S N 0.636 116.198 115.700 -0.230 0.000 2.599 106 S HA 0.455 4.939 4.470 0.023 0.000 0.287 106 S C -0.118 174.403 174.600 -0.132 0.000 1.105 106 S CA -0.500 57.494 58.200 -0.342 0.000 0.899 106 S CB 1.362 64.088 63.200 -0.790 0.000 1.100 106 S HN 0.572 nan 8.310 nan 0.000 0.482 107 D N 1.553 121.841 120.400 -0.186 0.000 2.351 107 D HA -0.055 4.599 4.640 0.023 0.000 0.216 107 D C 1.090 177.421 176.300 0.053 0.000 0.968 107 D CA 1.025 54.918 54.000 -0.178 0.000 0.899 107 D CB -0.166 40.334 40.800 -0.501 0.000 0.907 107 D HN 0.755 nan 8.370 nan 0.000 0.514 108 D N 0.339 120.754 120.400 0.024 0.000 2.378 108 D HA -0.120 4.533 4.640 0.023 0.000 0.227 108 D C 0.359 176.735 176.300 0.126 0.000 1.012 108 D CA 0.206 54.263 54.000 0.096 0.000 0.905 108 D CB -0.224 40.651 40.800 0.125 0.000 0.895 108 D HN 0.094 nan 8.370 nan 0.000 0.532 109 K N -1.614 118.871 120.400 0.141 0.000 3.467 109 K HA -0.160 4.174 4.320 0.023 0.000 0.309 109 K C 0.074 176.770 176.600 0.160 0.000 1.350 109 K CA 1.233 57.618 56.287 0.164 0.000 0.934 109 K CB -2.702 29.890 32.500 0.153 0.000 1.312 109 K HN 0.567 nan 8.250 nan 0.000 0.461 110 T N -1.318 113.313 114.554 0.129 0.000 2.950 110 T HA 0.737 5.100 4.350 0.023 0.000 0.288 110 T C -0.031 174.717 174.700 0.079 0.000 1.035 110 T CA -1.125 61.027 62.100 0.088 0.000 1.028 110 T CB 1.855 70.768 68.868 0.074 0.000 1.109 110 T HN 0.090 nan 8.240 nan 0.000 0.514 111 L N 0.879 122.049 121.223 -0.088 0.000 2.334 111 L HA 0.662 5.015 4.340 0.023 0.000 0.272 111 L C 0.286 177.056 176.870 -0.166 0.000 1.020 111 L CA -0.727 54.056 54.840 -0.095 0.000 0.812 111 L CB 1.512 43.381 42.059 -0.317 0.000 1.264 111 L HN 0.670 nan 8.230 nan 0.000 0.439 112 K N 2.076 122.392 120.400 -0.139 0.000 2.378 112 K HA 0.641 4.975 4.320 0.023 0.000 0.252 112 K C -1.325 174.924 176.600 -0.585 0.000 0.931 112 K CA -0.521 55.440 56.287 -0.544 0.000 0.794 112 K CB 2.336 34.240 32.500 -0.993 0.000 1.181 112 K HN 0.403 nan 8.250 nan 0.000 0.425 113 I N 2.287 122.493 120.570 -0.607 0.000 2.336 113 I HA 0.344 4.528 4.170 0.023 0.000 0.292 113 I C -0.985 174.866 176.117 -0.443 0.000 0.991 113 I CA -0.672 60.432 61.300 -0.326 0.000 1.227 113 I CB 0.781 38.694 38.000 -0.145 0.000 1.366 113 I HN 0.413 nan 8.210 nan 0.000 0.466 114 W N 4.110 125.407 121.300 -0.005 0.000 2.632 114 W HA 0.330 5.004 4.660 0.023 0.000 0.328 114 W C -0.347 176.158 176.519 -0.022 0.000 1.044 114 W CA -0.636 56.683 57.345 -0.042 0.000 1.225 114 W CB 1.052 30.460 29.460 -0.087 0.000 1.396 114 W HN 0.373 nan 8.180 nan 0.000 0.499 115 D N 1.595 122.114 120.400 0.197 0.000 2.339 115 D HA 0.178 4.832 4.640 0.023 0.000 0.241 115 D C 0.752 177.102 176.300 0.084 0.000 1.183 115 D CA -0.039 54.030 54.000 0.115 0.000 0.859 115 D CB 1.436 42.277 40.800 0.069 0.000 1.067 115 D HN 0.188 nan 8.370 nan 0.000 0.484 116 V N 3.311 123.251 119.914 0.043 0.000 2.343 116 V HA -0.251 3.883 4.120 0.023 0.000 0.247 116 V C 2.431 178.466 176.094 -0.098 0.000 1.051 116 V CA 2.094 64.360 62.300 -0.058 0.000 1.036 116 V CB -0.771 31.020 31.823 -0.054 0.000 0.654 116 V HN 0.776 nan 8.190 nan 0.000 0.451 117 S N 1.207 116.875 115.700 -0.052 0.000 2.368 117 S HA -0.193 4.291 4.470 0.023 0.000 0.225 117 S C 2.028 176.591 174.600 -0.060 0.000 1.030 117 S CA 1.722 59.882 58.200 -0.068 0.000 0.999 117 S CB -0.632 62.557 63.200 -0.019 0.000 0.844 117 S HN 0.728 nan 8.310 nan 0.000 0.459 118 S N 0.145 115.830 115.700 -0.025 0.000 2.503 118 S HA 0.440 4.924 4.470 0.023 0.000 0.217 118 S C 1.794 176.385 174.600 -0.014 0.000 0.999 118 S CA 0.621 58.812 58.200 -0.015 0.000 0.914 118 S CB -0.601 62.603 63.200 0.007 0.000 0.782 118 S HN 1.537 nan 8.310 nan 0.000 0.520 119 G N 1.476 110.269 108.800 -0.012 0.000 2.184 119 G HA2 -0.340 3.634 3.960 0.023 0.000 0.264 119 G HA3 -0.340 3.634 3.960 0.023 0.000 0.264 119 G C 0.009 175.000 174.900 0.151 0.000 0.975 119 G CA 0.536 45.639 45.100 0.005 0.000 0.642 119 G HN 0.767 nan 8.290 nan 0.000 0.536 120 K N 0.408 120.887 120.400 0.133 0.000 2.350 120 K HA 0.398 4.732 4.320 0.023 0.000 0.279 120 K C 0.799 177.496 176.600 0.162 0.000 1.027 120 K CA -0.241 56.124 56.287 0.130 0.000 0.969 120 K CB 0.347 32.874 32.500 0.046 0.000 0.954 120 K HN 0.327 nan 8.250 nan 0.000 0.474 121 C N 7.493 126.806 119.300 0.022 0.000 2.610 121 C HA 0.155 4.628 4.460 0.023 0.000 0.382 121 C C 1.664 176.478 174.990 -0.293 0.000 1.287 121 C CA -0.596 58.153 59.018 -0.449 0.000 1.640 121 C CB -1.774 25.531 27.740 -0.724 0.000 2.335 121 C HN 0.968 nan 8.230 nan 0.000 0.577 122 L N 3.968 125.042 121.223 -0.249 0.000 2.072 122 L HA 0.094 4.448 4.340 0.023 0.000 0.205 122 L C 1.162 177.929 176.870 -0.171 0.000 1.079 122 L CA 1.293 56.043 54.840 -0.149 0.000 0.752 122 L CB -0.431 41.582 42.059 -0.077 0.000 0.906 122 L HN 0.591 nan 8.230 nan 0.000 0.436 123 K N -0.353 119.896 120.400 -0.252 0.000 2.527 123 K HA 0.408 4.741 4.320 0.023 0.000 0.260 123 K C -1.097 175.306 176.600 -0.327 0.000 0.937 123 K CA -0.320 55.833 56.287 -0.224 0.000 0.826 123 K CB 2.324 34.729 32.500 -0.158 0.000 1.359 123 K HN -0.286 nan 8.250 nan 0.000 0.434 124 T N 2.241 116.637 114.554 -0.265 0.000 2.770 124 T HA 0.388 4.752 4.350 0.023 0.000 0.283 124 T C -0.499 174.062 174.700 -0.232 0.000 0.988 124 T CA -0.642 61.292 62.100 -0.276 0.000 0.957 124 T CB 0.573 69.308 68.868 -0.221 0.000 0.930 124 T HN 0.089 nan 8.240 nan 0.000 0.443 125 L N 4.651 125.663 121.223 -0.351 0.000 2.259 125 L HA 0.421 4.775 4.340 0.023 0.000 0.288 125 L C 0.446 177.116 176.870 -0.333 0.000 1.051 125 L CA -0.076 54.433 54.840 -0.551 0.000 0.824 125 L CB 0.347 41.632 42.059 -1.290 0.000 1.206 125 L HN 0.338 nan 8.230 nan 0.000 0.429 126 K N 2.010 122.416 120.400 0.010 0.000 2.182 126 K HA 0.791 5.125 4.320 0.023 0.000 0.262 126 K C 0.554 177.375 176.600 0.368 0.000 0.957 126 K CA -0.010 56.369 56.287 0.154 0.000 0.842 126 K CB 2.254 34.809 32.500 0.092 0.000 1.099 126 K HN 0.694 nan 8.250 nan 0.000 0.438 127 G N 1.609 110.608 108.800 0.331 0.000 3.847 127 G HA2 -0.104 3.870 3.960 0.023 0.000 0.189 127 G HA3 -0.104 3.870 3.960 0.023 0.000 0.189 127 G C -0.159 174.811 174.900 0.117 0.000 0.907 127 G CA -0.440 44.778 45.100 0.195 0.000 0.893 127 G HN 0.550 nan 8.290 nan 0.000 0.379 128 H N 1.755 120.993 119.070 0.279 0.000 2.871 128 H HA 0.331 4.901 4.556 0.023 0.000 0.355 128 H C 1.508 176.903 175.328 0.111 0.000 1.092 128 H CA 1.229 57.385 56.048 0.179 0.000 1.420 128 H CB 1.664 31.555 29.762 0.216 0.000 1.400 128 H HN 0.352 nan 8.280 nan 0.000 0.604 129 S N 1.559 117.392 115.700 0.222 0.000 2.556 129 S HA 0.067 4.550 4.470 0.023 0.000 0.216 129 S C 0.668 175.303 174.600 0.058 0.000 0.970 129 S CA -0.376 57.890 58.200 0.109 0.000 0.912 129 S CB 0.363 63.601 63.200 0.064 0.000 0.790 129 S HN 0.565 nan 8.310 nan 0.000 0.504 130 N N -0.107 118.636 118.700 0.073 0.000 3.243 130 N HA 0.319 5.073 4.740 0.023 0.000 0.280 130 N C -1.537 173.991 175.510 0.029 0.000 1.545 130 N CA -0.996 52.020 53.050 -0.057 0.000 0.854 130 N CB 0.482 38.905 38.487 -0.108 0.000 1.612 130 N HN 0.200 nan 8.380 nan 0.000 0.577 131 Y N -0.001 120.299 120.300 -0.000 0.000 2.903 131 Y HA 0.019 4.582 4.550 0.022 0.000 0.338 131 Y C 0.672 176.593 175.900 0.036 0.000 1.265 131 Y CA -0.487 57.587 58.100 -0.045 0.000 1.532 131 Y CB 0.245 38.554 38.460 -0.252 0.000 1.293 131 Y HN -0.031 nan 8.280 nan 0.000 0.609 132 V N 4.866 124.891 119.914 0.185 0.000 2.439 132 V HA 0.032 4.166 4.120 0.023 0.000 0.282 132 V C 0.014 176.234 176.094 0.209 0.000 1.039 132 V CA -0.298 62.065 62.300 0.104 0.000 0.913 132 V CB 1.101 32.962 31.823 0.064 0.000 0.983 132 V HN 0.831 nan 8.190 nan 0.000 0.460 133 F N 3.685 123.690 119.950 0.092 0.000 2.602 133 F HA 0.323 4.864 4.527 0.022 0.000 0.284 133 F C 0.877 176.754 175.800 0.129 0.000 1.111 133 F CA -0.097 57.991 58.000 0.147 0.000 1.405 133 F CB 0.718 39.867 39.000 0.247 0.000 1.121 133 F HN 0.627 nan 8.300 nan 0.000 0.603 134 C N -0.156 119.304 119.300 0.265 0.000 3.086 134 C HA 0.794 5.268 4.460 0.023 0.000 0.311 134 C C -0.616 174.495 174.990 0.202 0.000 1.260 134 C CA -1.316 57.836 59.018 0.223 0.000 1.426 134 C CB 0.780 28.694 27.740 0.291 0.000 1.826 134 C HN 0.554 nan 8.230 nan 0.000 0.474 135 C N 1.578 121.006 119.300 0.213 0.000 3.307 135 C HA 0.920 5.394 4.460 0.023 0.000 0.333 135 C C -1.495 173.641 174.990 0.243 0.000 1.291 135 C CA -0.311 58.821 59.018 0.189 0.000 1.273 135 C CB 1.340 29.143 27.740 0.105 0.000 1.580 135 C HN 1.155 nan 8.230 nan 0.000 0.481 136 N N -0.252 118.594 118.700 0.243 0.000 2.636 136 N HA 0.541 5.295 4.740 0.023 0.000 0.261 136 N C -1.720 174.002 175.510 0.353 0.000 1.195 136 N CA -0.313 52.958 53.050 0.368 0.000 0.902 136 N CB 1.566 40.359 38.487 0.509 0.000 1.627 136 N HN 0.729 nan 8.380 nan 0.000 0.491 137 F N 1.166 121.321 119.950 0.341 0.000 2.380 137 F HA 0.264 4.796 4.527 0.008 0.000 0.325 137 F C 1.472 177.369 175.800 0.161 0.000 1.136 137 F CA -0.542 57.604 58.000 0.243 0.000 1.171 137 F CB 0.591 39.686 39.000 0.158 0.000 1.230 137 F HN 0.412 nan 8.300 nan 0.000 0.554 138 N N 1.995 120.627 118.700 -0.113 0.000 2.444 138 N HA 0.119 4.873 4.740 0.023 0.000 0.255 138 N C -2.373 173.055 175.510 -0.137 0.000 1.255 138 N CA -1.792 50.859 53.050 -0.666 0.000 0.933 138 N CB 0.016 37.633 38.487 -1.450 0.000 1.143 138 N HN 0.153 nan 8.380 nan 0.000 0.453 139 P HA -0.227 nan 4.420 nan 0.000 0.216 139 P C 1.502 178.778 177.300 -0.041 0.000 1.150 139 P CA 1.578 64.664 63.100 -0.024 0.000 0.843 139 P CB 0.129 31.808 31.700 -0.035 0.000 0.787 140 Q N -0.879 118.873 119.800 -0.081 0.000 2.084 140 Q HA -0.106 4.247 4.340 0.023 0.000 0.202 140 Q C 1.241 177.220 176.000 -0.034 0.000 0.978 140 Q CA 1.774 57.543 55.803 -0.058 0.000 0.844 140 Q CB -1.211 27.484 28.738 -0.072 0.000 0.898 140 Q HN 0.308 nan 8.270 nan 0.000 0.426 141 S N 0.032 115.728 115.700 -0.006 0.000 3.391 141 S HA -0.155 4.329 4.470 0.023 0.000 0.283 141 S C 0.552 175.250 174.600 0.164 0.000 1.272 141 S CA 0.710 58.961 58.200 0.085 0.000 0.912 141 S CB -2.254 60.855 63.200 -0.152 0.000 1.109 141 S HN 0.894 nan 8.310 nan 0.000 0.648 142 N N 1.023 119.779 118.700 0.092 0.000 2.373 142 N HA 0.138 4.891 4.740 0.023 0.000 0.181 142 N C 0.320 175.901 175.510 0.119 0.000 1.082 142 N CA 0.237 53.345 53.050 0.097 0.000 0.885 142 N CB 0.142 38.652 38.487 0.038 0.000 0.977 142 N HN 0.555 nan 8.380 nan 0.000 0.462 143 L N 0.599 121.882 121.223 0.100 0.000 2.354 143 L HA 0.583 4.937 4.340 0.023 0.000 0.264 143 L C -0.642 176.330 176.870 0.170 0.000 1.008 143 L CA -0.967 53.947 54.840 0.124 0.000 0.819 143 L CB 2.431 44.525 42.059 0.058 0.000 1.339 143 L HN -0.159 nan 8.230 nan 0.000 0.420 144 I N 1.519 122.224 120.570 0.225 0.000 2.509 144 I HA 0.465 4.649 4.170 0.023 0.000 0.293 144 I C -0.649 175.747 176.117 0.465 0.000 1.020 144 I CA -0.770 60.645 61.300 0.192 0.000 1.088 144 I CB 2.520 40.449 38.000 -0.119 0.000 1.267 144 I HN 0.202 nan 8.210 nan 0.000 0.430 145 V N 5.572 125.760 119.914 0.456 0.000 2.581 145 V HA 0.774 4.908 4.120 0.023 0.000 0.303 145 V C -0.364 175.899 176.094 0.281 0.000 1.041 145 V CA -0.012 62.463 62.300 0.292 0.000 0.907 145 V CB 2.044 33.812 31.823 -0.092 0.000 0.994 145 V HN 0.879 nan 8.190 nan 0.000 0.442 146 S N 4.042 119.947 115.700 0.343 0.000 2.569 146 S HA 0.927 5.411 4.470 0.023 0.000 0.280 146 S C -0.412 174.375 174.600 0.312 0.000 1.111 146 S CA -0.205 58.218 58.200 0.370 0.000 0.887 146 S CB 1.808 65.362 63.200 0.591 0.000 1.095 146 S HN 1.401 nan 8.310 nan 0.000 0.476 147 G N -0.080 108.842 108.800 0.204 0.000 2.519 147 G HA2 0.694 4.668 3.960 0.023 0.000 0.307 147 G HA3 0.694 4.668 3.960 0.023 0.000 0.307 147 G C -1.126 173.777 174.900 0.004 0.000 1.266 147 G CA -0.703 44.467 45.100 0.115 0.000 0.970 147 G HN 1.000 nan 8.290 nan 0.000 0.481 148 S N -0.125 115.526 115.700 -0.081 0.000 2.627 148 S HA 0.525 5.009 4.470 0.023 0.000 0.283 148 S C 0.275 174.904 174.600 0.048 0.000 1.127 148 S CA -0.580 57.557 58.200 -0.104 0.000 0.863 148 S CB 1.045 63.900 63.200 -0.575 0.000 1.121 148 S HN 0.340 nan 8.310 nan 0.000 0.479 149 F N 1.993 121.899 119.950 -0.074 0.000 2.373 149 F HA -0.036 4.504 4.527 0.022 0.000 0.300 149 F C 2.003 177.741 175.800 -0.103 0.000 1.080 149 F CA 1.656 59.590 58.000 -0.110 0.000 1.417 149 F CB -0.215 38.715 39.000 -0.116 0.000 1.070 149 F HN 0.757 nan 8.300 nan 0.000 0.546 150 D N -0.471 119.979 120.400 0.083 0.000 2.363 150 D HA -0.142 4.511 4.640 0.023 0.000 0.226 150 D C 0.542 176.866 176.300 0.040 0.000 1.020 150 D CA 0.751 54.787 54.000 0.061 0.000 0.892 150 D CB -0.659 40.210 40.800 0.116 0.000 0.900 150 D HN 0.511 nan 8.370 nan 0.000 0.531 151 E N -1.645 118.562 120.200 0.012 0.000 4.047 151 E HA -0.179 4.185 4.350 0.023 0.000 0.340 151 E C -0.339 176.294 176.600 0.055 0.000 0.720 151 E CA 0.836 57.247 56.400 0.019 0.000 1.320 151 E CB -2.107 27.600 29.700 0.012 0.000 1.685 151 E HN 0.527 nan 8.360 nan 0.000 0.416 152 S N -0.376 115.368 115.700 0.073 0.000 2.681 152 S HA 0.723 5.207 4.470 0.023 0.000 0.299 152 S C 0.011 174.667 174.600 0.092 0.000 1.113 152 S CA -0.757 57.471 58.200 0.046 0.000 1.013 152 S CB 2.688 65.920 63.200 0.052 0.000 1.076 152 S HN 0.069 nan 8.310 nan 0.000 0.534 153 V N 1.721 121.597 119.914 -0.064 0.000 2.417 153 V HA 0.555 4.689 4.120 0.023 0.000 0.291 153 V C -0.018 176.000 176.094 -0.127 0.000 1.024 153 V CA -0.670 61.585 62.300 -0.075 0.000 0.861 153 V CB 1.351 32.980 31.823 -0.324 0.000 0.985 153 V HN 0.875 nan 8.190 nan 0.000 0.436 154 R N 4.063 124.547 120.500 -0.026 0.000 2.711 154 R HA 0.756 5.109 4.340 0.023 0.000 0.284 154 R C -1.258 174.877 176.300 -0.276 0.000 0.968 154 R CA -0.737 55.161 56.100 -0.336 0.000 0.924 154 R CB 2.415 32.292 30.300 -0.705 0.000 1.162 154 R HN 0.581 nan 8.270 nan 0.000 0.465 155 I N 1.564 121.877 120.570 -0.430 0.000 2.436 155 I HA 0.389 4.573 4.170 0.023 0.000 0.289 155 I C -1.133 174.817 176.117 -0.279 0.000 1.010 155 I CA -0.567 60.649 61.300 -0.140 0.000 1.098 155 I CB 1.399 39.383 38.000 -0.027 0.000 1.266 155 I HN 0.392 nan 8.210 nan 0.000 0.434 156 W N 3.658 124.980 121.300 0.038 0.000 2.736 156 W HA 0.378 5.045 4.660 0.011 0.000 0.335 156 W C -0.432 176.101 176.519 0.023 0.000 1.059 156 W CA -0.602 56.747 57.345 0.008 0.000 1.226 156 W CB 1.011 30.463 29.460 -0.014 0.000 1.416 156 W HN 0.333 nan 8.180 nan 0.000 0.505 157 D N 0.961 121.505 120.400 0.241 0.000 2.343 157 D HA 0.174 4.827 4.640 0.023 0.000 0.255 157 D C 0.749 177.143 176.300 0.156 0.000 1.187 157 D CA 0.044 54.141 54.000 0.160 0.000 0.875 157 D CB 1.603 42.466 40.800 0.105 0.000 1.136 157 D HN 0.177 nan 8.370 nan 0.000 0.469 158 V N 3.978 123.978 119.914 0.144 0.000 2.307 158 V HA -0.198 3.936 4.120 0.023 0.000 0.245 158 V C 2.717 178.870 176.094 0.099 0.000 1.045 158 V CA 2.517 64.900 62.300 0.138 0.000 1.024 158 V CB -1.030 30.934 31.823 0.235 0.000 0.651 158 V HN 0.752 nan 8.190 nan 0.000 0.449 159 K N 0.536 120.989 120.400 0.088 0.000 2.026 159 K HA -0.254 4.080 4.320 0.023 0.000 0.208 159 K C 2.186 178.813 176.600 0.044 0.000 1.048 159 K CA 2.352 58.675 56.287 0.060 0.000 0.929 159 K CB -1.524 31.007 32.500 0.051 0.000 0.713 159 K HN 0.734 nan 8.250 nan 0.000 0.439 160 T N -4.646 109.939 114.554 0.052 0.000 3.051 160 T HA 0.344 4.708 4.350 0.023 0.000 0.255 160 T C 1.798 176.529 174.700 0.051 0.000 1.085 160 T CA 1.186 63.313 62.100 0.045 0.000 1.109 160 T CB 0.105 69.001 68.868 0.047 0.000 0.921 160 T HN 1.500 nan 8.240 nan 0.000 0.488 161 G N 0.950 109.794 108.800 0.073 0.000 2.153 161 G HA2 -0.024 3.950 3.960 0.023 0.000 0.252 161 G HA3 -0.024 3.950 3.960 0.023 0.000 0.252 161 G C 0.137 175.154 174.900 0.196 0.000 0.994 161 G CA 0.478 45.622 45.100 0.074 0.000 0.698 161 G HN 1.087 nan 8.290 nan 0.000 0.521 162 K N -0.683 119.840 120.400 0.205 0.000 2.130 162 K HA 0.702 5.036 4.320 0.023 0.000 0.268 162 K C 0.651 177.382 176.600 0.219 0.000 0.983 162 K CA -0.065 56.338 56.287 0.194 0.000 0.893 162 K CB 1.171 33.721 32.500 0.083 0.000 1.066 162 K HN 1.293 nan 8.250 nan 0.000 0.450 163 C N 3.865 123.189 119.300 0.040 0.000 2.629 163 C HA 0.401 4.875 4.460 0.023 0.000 0.410 163 C C 1.634 176.455 174.990 -0.282 0.000 1.339 163 C CA -0.498 58.240 59.018 -0.467 0.000 1.810 163 C CB -1.813 25.372 27.740 -0.924 0.000 2.549 163 C HN 0.833 nan 8.230 nan 0.000 0.589 164 L N 3.850 124.914 121.223 -0.266 0.000 2.221 164 L HA 0.261 4.615 4.340 0.023 0.000 0.202 164 L C 1.050 177.811 176.870 -0.182 0.000 1.074 164 L CA 0.933 55.682 54.840 -0.152 0.000 0.795 164 L CB -0.326 41.690 42.059 -0.072 0.000 0.960 164 L HN 0.625 nan 8.230 nan 0.000 0.458 165 K N -0.617 119.626 120.400 -0.262 0.000 2.527 165 K HA 0.428 4.762 4.320 0.023 0.000 0.260 165 K C -1.308 175.095 176.600 -0.329 0.000 0.937 165 K CA -0.428 55.719 56.287 -0.234 0.000 0.826 165 K CB 2.642 35.045 32.500 -0.162 0.000 1.359 165 K HN -0.278 nan 8.250 nan 0.000 0.434 166 T N 2.636 117.021 114.554 -0.281 0.000 2.809 166 T HA 0.423 4.787 4.350 0.023 0.000 0.284 166 T C -0.556 173.992 174.700 -0.253 0.000 0.992 166 T CA -0.664 61.261 62.100 -0.293 0.000 0.957 166 T CB 0.503 69.215 68.868 -0.261 0.000 0.942 166 T HN 0.252 nan 8.240 nan 0.000 0.439 167 L N 5.521 126.550 121.223 -0.323 0.000 2.282 167 L HA 0.421 4.775 4.340 0.023 0.000 0.288 167 L C -1.902 174.754 176.870 -0.357 0.000 1.033 167 L CA -2.367 52.217 54.840 -0.426 0.000 0.807 167 L CB 1.446 43.010 42.059 -0.825 0.000 1.209 167 L HN 0.354 nan 8.230 nan 0.000 0.423 168 P HA 0.104 nan 4.420 nan 0.000 0.237 168 P C 0.431 177.656 177.300 -0.124 0.000 1.788 168 P CA -0.117 62.906 63.100 -0.127 0.000 1.061 168 P CB 0.888 32.554 31.700 -0.057 0.000 1.967 169 A N 1.872 124.551 122.820 -0.236 0.000 1.929 169 A HA -0.034 4.300 4.320 0.023 0.000 0.216 169 A C 0.543 177.950 177.584 -0.294 0.000 1.176 169 A CA 1.304 53.155 52.037 -0.309 0.000 0.628 169 A CB -0.630 18.109 19.000 -0.434 0.000 0.816 169 A HN 0.465 nan 8.150 nan 0.000 0.444 170 H N -3.011 116.103 119.070 0.072 0.000 2.960 170 H HA 0.444 5.013 4.556 0.022 0.000 0.338 170 H C 0.123 175.458 175.328 0.013 0.000 1.261 170 H CA -0.022 56.059 56.048 0.056 0.000 1.136 170 H CB 1.564 31.342 29.762 0.027 0.000 1.875 170 H HN 0.119 nan 8.280 nan 0.000 0.550 171 S N -0.021 115.770 115.700 0.153 0.000 2.651 171 S HA 0.353 4.836 4.470 0.023 0.000 0.246 171 S C -0.371 174.240 174.600 0.019 0.000 1.039 171 S CA -0.361 57.874 58.200 0.059 0.000 1.013 171 S CB 0.092 63.317 63.200 0.041 0.000 0.861 171 S HN 0.509 nan 8.310 nan 0.000 0.485 172 D N 0.537 120.939 120.400 0.003 0.000 2.710 172 D HA 0.340 4.994 4.640 0.023 0.000 0.276 172 D C -3.291 172.902 176.300 -0.178 0.000 1.267 172 D CA -1.308 52.636 54.000 -0.093 0.000 0.772 172 D CB 1.420 42.187 40.800 -0.056 0.000 1.299 172 D HN -0.110 nan 8.370 nan 0.000 0.421 173 P HA 0.002 nan 4.420 nan 0.000 0.264 173 P C -0.331 176.749 177.300 -0.367 0.000 1.179 173 P CA -0.023 62.721 63.100 -0.594 0.000 0.763 173 P CB 0.492 31.337 31.700 -1.424 0.000 0.806 174 V N 3.242 122.988 119.914 -0.281 0.000 2.408 174 V HA 0.052 4.186 4.120 0.023 0.000 0.267 174 V C 1.481 177.478 176.094 -0.162 0.000 1.047 174 V CA 0.566 62.751 62.300 -0.192 0.000 0.937 174 V CB 0.546 32.349 31.823 -0.034 0.000 0.999 174 V HN 0.683 nan 8.190 nan 0.000 0.472 175 S N 3.375 118.984 115.700 -0.152 0.000 2.458 175 S HA 0.463 4.947 4.470 0.023 0.000 0.223 175 S C 0.672 175.405 174.600 0.221 0.000 1.019 175 S CA 0.395 58.594 58.200 -0.002 0.000 0.937 175 S CB 0.356 63.516 63.200 -0.067 0.000 0.788 175 S HN 1.155 nan 8.310 nan 0.000 0.511 176 A N 0.687 123.538 122.820 0.052 0.000 2.594 176 A HA 0.716 5.050 4.320 0.023 0.000 0.295 176 A C -1.090 176.496 177.584 0.002 0.000 1.071 176 A CA -0.458 51.591 52.037 0.020 0.000 0.685 176 A CB 1.575 20.445 19.000 -0.216 0.000 1.285 176 A HN 1.124 nan 8.150 nan 0.000 0.405 177 V N -0.619 119.327 119.914 0.055 0.000 2.851 177 V HA 0.905 5.039 4.120 0.023 0.000 0.307 177 V C -1.051 175.144 176.094 0.168 0.000 1.129 177 V CA -0.513 61.829 62.300 0.070 0.000 0.932 177 V CB 1.380 33.240 31.823 0.062 0.000 1.024 177 V HN 1.632 nan 8.190 nan 0.000 0.426 178 H N 2.927 122.000 119.070 0.005 0.000 3.085 178 H HA 0.713 5.284 4.556 0.025 0.000 0.356 178 H C -1.916 173.530 175.328 0.197 0.000 1.178 178 H CA -0.823 55.315 56.048 0.151 0.000 1.214 178 H CB 1.790 31.654 29.762 0.170 0.000 1.881 178 H HN 0.677 nan 8.280 nan 0.000 0.538 179 F N 3.260 123.148 119.950 -0.104 0.000 2.371 179 F HA 0.209 4.761 4.527 0.041 0.000 0.329 179 F C 1.307 176.870 175.800 -0.396 0.000 1.107 179 F CA -0.308 57.616 58.000 -0.128 0.000 1.137 179 F CB 0.660 39.613 39.000 -0.078 0.000 1.214 179 F HN 0.676 nan 8.300 nan 0.000 0.536 180 N N 1.849 120.312 118.700 -0.394 0.000 2.328 180 N HA 0.113 4.867 4.740 0.023 0.000 0.277 180 N C 0.973 176.260 175.510 -0.371 0.000 1.286 180 N CA -0.379 52.112 53.050 -0.933 0.000 0.949 180 N CB 0.172 37.733 38.487 -1.542 0.000 1.136 180 N HN 0.653 nan 8.380 nan 0.000 0.550 181 R N -0.921 119.379 120.500 -0.333 0.000 2.096 181 R HA -0.124 4.230 4.340 0.023 0.000 0.235 181 R C 0.560 176.789 176.300 -0.118 0.000 1.127 181 R CA 1.929 57.936 56.100 -0.155 0.000 0.968 181 R CB -0.203 30.022 30.300 -0.123 0.000 0.861 181 R HN 0.801 nan 8.270 nan 0.000 0.440 182 D N -2.066 118.253 120.400 -0.135 0.000 2.369 182 D HA 0.070 4.724 4.640 0.023 0.000 0.211 182 D C 0.987 177.238 176.300 -0.082 0.000 1.077 182 D CA 0.776 54.721 54.000 -0.091 0.000 0.842 182 D CB 0.575 41.332 40.800 -0.072 0.000 0.947 182 D HN 0.345 nan 8.370 nan 0.000 0.509 183 G N 0.775 109.528 108.800 -0.079 0.000 2.179 183 G HA2 -0.384 3.590 3.960 0.023 0.000 0.260 183 G HA3 -0.384 3.590 3.960 0.023 0.000 0.260 183 G C 1.182 176.145 174.900 0.105 0.000 0.977 183 G CA 0.933 46.019 45.100 -0.024 0.000 0.641 183 G HN 0.656 nan 8.290 nan 0.000 0.533 184 S N -0.799 114.918 115.700 0.029 0.000 2.461 184 S HA 0.486 4.970 4.470 0.023 0.000 0.228 184 S C 0.978 175.626 174.600 0.080 0.000 1.005 184 S CA 0.802 59.032 58.200 0.051 0.000 0.942 184 S CB 0.164 63.368 63.200 0.006 0.000 0.776 184 S HN 0.644 nan 8.310 nan 0.000 0.514 185 L N 0.712 121.956 121.223 0.036 0.000 2.341 185 L HA 0.664 5.018 4.340 0.023 0.000 0.267 185 L C -0.780 176.151 176.870 0.102 0.000 1.009 185 L CA -1.036 53.828 54.840 0.039 0.000 0.819 185 L CB 1.931 43.923 42.059 -0.111 0.000 1.323 185 L HN 0.103 nan 8.230 nan 0.000 0.425 186 I N 1.558 122.209 120.570 0.134 0.000 2.509 186 I HA 0.426 4.610 4.170 0.023 0.000 0.293 186 I C -0.668 175.608 176.117 0.267 0.000 1.020 186 I CA -0.790 60.551 61.300 0.069 0.000 1.088 186 I CB 2.469 40.398 38.000 -0.118 0.000 1.267 186 I HN 0.203 nan 8.210 nan 0.000 0.430 187 V N 5.916 125.958 119.914 0.213 0.000 2.547 187 V HA 0.718 4.852 4.120 0.023 0.000 0.299 187 V C -0.145 175.996 176.094 0.078 0.000 1.040 187 V CA 0.030 62.339 62.300 0.016 0.000 0.913 187 V CB 1.932 33.477 31.823 -0.464 0.000 0.992 187 V HN 0.891 nan 8.190 nan 0.000 0.449 188 S N 4.283 120.090 115.700 0.178 0.000 2.599 188 S HA 0.905 5.388 4.470 0.023 0.000 0.287 188 S C -0.614 174.044 174.600 0.096 0.000 1.105 188 S CA -0.261 58.055 58.200 0.193 0.000 0.899 188 S CB 2.007 65.470 63.200 0.439 0.000 1.100 188 S HN 1.373 nan 8.310 nan 0.000 0.482 189 S N 0.198 115.850 115.700 -0.080 0.000 2.595 189 S HA 0.888 5.372 4.470 0.023 0.000 0.281 189 S C -0.691 173.633 174.600 -0.461 0.000 1.117 189 S CA -0.688 57.367 58.200 -0.242 0.000 0.873 189 S CB 1.515 64.584 63.200 -0.218 0.000 1.108 189 S HN 1.380 nan 8.310 nan 0.000 0.477 190 S N -0.405 114.984 115.700 -0.518 0.000 2.570 190 S HA 0.504 4.988 4.470 0.023 0.000 0.270 190 S C -0.488 173.927 174.600 -0.309 0.000 1.149 190 S CA -0.616 57.283 58.200 -0.501 0.000 0.837 190 S CB 0.601 63.262 63.200 -0.898 0.000 1.124 190 S HN 0.666 nan 8.310 nan 0.000 0.465 191 Y N 1.677 121.788 120.300 -0.315 0.000 2.465 191 Y HA -0.121 4.442 4.550 0.022 0.000 0.289 191 Y C 2.028 177.832 175.900 -0.160 0.000 1.150 191 Y CA 2.046 60.007 58.100 -0.232 0.000 1.293 191 Y CB -0.174 38.121 38.460 -0.276 0.000 0.977 191 Y HN 0.807 nan 8.280 nan 0.000 0.556 192 D N -1.540 118.846 120.400 -0.023 0.000 2.378 192 D HA 0.025 4.679 4.640 0.023 0.000 0.227 192 D C 1.872 178.165 176.300 -0.012 0.000 1.012 192 D CA 0.978 54.982 54.000 0.006 0.000 0.905 192 D CB -0.439 40.398 40.800 0.061 0.000 0.895 192 D HN 0.317 nan 8.370 nan 0.000 0.532 193 G N -0.545 108.215 108.800 -0.067 0.000 2.175 193 G HA2 -0.225 3.749 3.960 0.023 0.000 0.244 193 G HA3 -0.225 3.749 3.960 0.023 0.000 0.244 193 G C 0.010 174.876 174.900 -0.056 0.000 0.982 193 G CA 0.247 45.308 45.100 -0.065 0.000 0.641 193 G HN 0.406 nan 8.290 nan 0.000 0.527 194 L N 0.086 121.288 121.223 -0.035 0.000 2.331 194 L HA 0.672 5.026 4.340 0.023 0.000 0.275 194 L C 0.240 177.094 176.870 -0.026 0.000 1.022 194 L CA -1.106 53.731 54.840 -0.005 0.000 0.812 194 L CB 1.993 44.120 42.059 0.114 0.000 1.257 194 L HN 0.151 nan 8.230 nan 0.000 0.435 195 C N 2.003 121.241 119.300 -0.104 0.000 2.322 195 C HA 0.582 5.055 4.460 0.023 0.000 0.324 195 C C 0.270 175.196 174.990 -0.106 0.000 1.284 195 C CA -0.567 58.374 59.018 -0.129 0.000 1.606 195 C CB 1.052 28.593 27.740 -0.331 0.000 2.251 195 C HN 0.762 nan 8.230 nan 0.000 0.502 196 R N 2.374 122.868 120.500 -0.009 0.000 2.803 196 R HA 0.775 5.129 4.340 0.023 0.000 0.276 196 R C -1.515 174.575 176.300 -0.351 0.000 0.978 196 R CA -0.682 55.258 56.100 -0.265 0.000 0.939 196 R CB 1.791 31.843 30.300 -0.413 0.000 1.179 196 R HN 0.506 nan 8.270 nan 0.000 0.472 197 I N 1.205 121.457 120.570 -0.530 0.000 2.465 197 I HA 0.367 4.551 4.170 0.023 0.000 0.291 197 I C -1.130 174.686 176.117 -0.502 0.000 1.014 197 I CA -0.246 60.871 61.300 -0.305 0.000 1.093 197 I CB 1.275 39.244 38.000 -0.052 0.000 1.267 197 I HN 0.404 nan 8.210 nan 0.000 0.431 198 W N 3.529 124.828 121.300 -0.001 0.000 2.736 198 W HA 0.432 5.106 4.660 0.023 0.000 0.335 198 W C -0.327 176.196 176.519 0.006 0.000 1.059 198 W CA -0.687 56.652 57.345 -0.010 0.000 1.226 198 W CB 1.045 30.480 29.460 -0.041 0.000 1.416 198 W HN 0.381 nan 8.180 nan 0.000 0.505 199 D N 1.000 121.534 120.400 0.224 0.000 2.339 199 D HA 0.117 4.771 4.640 0.023 0.000 0.256 199 D C 1.132 177.532 176.300 0.167 0.000 1.214 199 D CA 0.533 54.626 54.000 0.156 0.000 0.877 199 D CB 1.203 42.071 40.800 0.112 0.000 1.111 199 D HN 0.324 nan 8.370 nan 0.000 0.478 200 T N 2.804 117.454 114.554 0.159 0.000 2.684 200 T HA -0.205 4.159 4.350 0.023 0.000 0.267 200 T C 1.812 176.585 174.700 0.122 0.000 1.036 200 T CA 1.449 63.654 62.100 0.176 0.000 1.148 200 T CB -0.174 68.856 68.868 0.269 0.000 0.863 200 T HN 0.571 nan 8.240 nan 0.000 0.436 201 A N 1.431 124.309 122.820 0.098 0.000 1.897 201 A HA -0.018 4.316 4.320 0.023 0.000 0.215 201 A C 2.517 180.132 177.584 0.053 0.000 1.181 201 A CA 1.852 53.928 52.037 0.066 0.000 0.620 201 A CB -0.531 18.500 19.000 0.052 0.000 0.821 201 A HN 0.584 nan 8.150 nan 0.000 0.443 202 S N -2.583 113.155 115.700 0.064 0.000 2.492 202 S HA 0.380 4.864 4.470 0.023 0.000 0.218 202 S C 1.549 176.189 174.600 0.066 0.000 1.016 202 S CA 1.187 59.420 58.200 0.056 0.000 0.916 202 S CB -0.050 63.184 63.200 0.056 0.000 0.791 202 S HN 1.882 nan 8.310 nan 0.000 0.513 203 G N 1.844 110.702 108.800 0.097 0.000 2.184 203 G HA2 -0.332 3.641 3.960 0.023 0.000 0.264 203 G HA3 -0.332 3.641 3.960 0.023 0.000 0.264 203 G C -0.028 175.029 174.900 0.261 0.000 0.975 203 G CA 0.411 45.585 45.100 0.124 0.000 0.642 203 G HN 0.976 nan 8.290 nan 0.000 0.536 204 Q N -0.571 119.354 119.800 0.208 0.000 2.373 204 Q HA 0.489 4.843 4.340 0.023 0.000 0.255 204 Q C 0.536 176.647 176.000 0.185 0.000 0.980 204 Q CA -0.258 55.658 55.803 0.189 0.000 0.882 204 Q CB 1.300 30.088 28.738 0.083 0.000 1.249 204 Q HN 0.528 nan 8.270 nan 0.000 0.438 205 C N 5.097 124.402 119.300 0.010 0.000 2.540 205 C HA 0.222 4.696 4.460 0.023 0.000 0.377 205 C C 1.264 176.073 174.990 -0.302 0.000 1.274 205 C CA -0.495 58.209 59.018 -0.522 0.000 1.718 205 C CB -1.560 25.754 27.740 -0.711 0.000 2.391 205 C HN 0.992 nan 8.230 nan 0.000 0.565 206 L N 3.782 124.838 121.223 -0.277 0.000 2.416 206 L HA 0.274 4.628 4.340 0.023 0.000 0.216 206 L C 0.968 177.765 176.870 -0.121 0.000 1.098 206 L CA 0.659 55.428 54.840 -0.119 0.000 0.840 206 L CB -0.417 41.644 42.059 0.004 0.000 0.981 206 L HN 0.648 nan 8.230 nan 0.000 0.462 207 K N -0.707 119.565 120.400 -0.214 0.000 2.589 207 K HA 0.331 4.665 4.320 0.023 0.000 0.265 207 K C -1.418 175.033 176.600 -0.248 0.000 0.935 207 K CA -0.343 55.848 56.287 -0.161 0.000 0.850 207 K CB 2.227 34.710 32.500 -0.029 0.000 1.372 207 K HN -0.322 nan 8.250 nan 0.000 0.420 208 T N 3.664 118.095 114.554 -0.204 0.000 2.812 208 T HA 0.496 4.860 4.350 0.023 0.000 0.282 208 T C -0.928 173.655 174.700 -0.196 0.000 0.990 208 T CA -0.603 61.373 62.100 -0.207 0.000 0.960 208 T CB 0.504 69.272 68.868 -0.165 0.000 0.948 208 T HN 0.290 nan 8.240 nan 0.000 0.438 209 L N 4.429 125.483 121.223 -0.282 0.000 2.341 209 L HA 0.764 5.118 4.340 0.023 0.000 0.278 209 L C -0.626 176.012 176.870 -0.387 0.000 1.005 209 L CA -0.950 53.618 54.840 -0.454 0.000 0.818 209 L CB 1.818 43.345 42.059 -0.887 0.000 1.259 209 L HN 0.578 nan 8.230 nan 0.000 0.418 210 I N 1.161 121.616 120.570 -0.191 0.000 2.787 210 I HA 0.322 4.506 4.170 0.023 0.000 0.294 210 I C -1.287 174.985 176.117 0.258 0.000 1.365 210 I CA -0.277 61.029 61.300 0.010 0.000 1.029 210 I CB 2.471 40.469 38.000 -0.004 0.000 1.313 210 I HN 0.552 nan 8.210 nan 0.000 0.431 211 D N 3.282 123.874 120.400 0.320 0.000 2.475 211 D HA 0.145 4.799 4.640 0.023 0.000 0.286 211 D C 0.733 177.103 176.300 0.115 0.000 1.205 211 D CA 0.394 54.554 54.000 0.268 0.000 1.092 211 D CB 0.665 41.602 40.800 0.230 0.000 1.147 211 D HN 0.653 nan 8.370 nan 0.000 0.575 212 D N -0.867 119.569 120.400 0.059 0.000 2.348 212 D HA -0.105 4.548 4.640 0.023 0.000 0.216 212 D C 0.009 176.322 176.300 0.022 0.000 0.970 212 D CA 0.429 54.447 54.000 0.029 0.000 0.889 212 D CB 0.244 41.047 40.800 0.006 0.000 0.912 212 D HN 0.150 nan 8.370 nan 0.000 0.524 213 D N 0.212 120.628 120.400 0.026 0.000 2.493 213 D HA 0.175 4.829 4.640 0.023 0.000 0.239 213 D C -0.542 175.768 176.300 0.018 0.000 1.049 213 D CA -0.881 53.127 54.000 0.014 0.000 1.008 213 D CB 1.326 42.129 40.800 0.004 0.000 1.398 213 D HN 0.146 nan 8.370 nan 0.000 0.513 214 N N -0.116 118.587 118.700 0.004 0.000 2.535 214 N HA 0.301 5.055 4.740 0.023 0.000 0.294 214 N C -2.261 173.236 175.510 -0.021 0.000 1.408 214 N CA -0.999 52.049 53.050 -0.004 0.000 0.927 214 N CB 0.580 39.066 38.487 -0.003 0.000 1.276 214 N HN 0.086 nan 8.380 nan 0.000 0.505 215 P HA 0.225 nan 4.420 nan 0.000 0.272 215 P C -2.609 174.630 177.300 -0.100 0.000 1.230 215 P CA -0.893 62.175 63.100 -0.054 0.000 0.788 215 P CB 0.108 31.777 31.700 -0.051 0.000 0.949 216 P HA -0.043 nan 4.420 nan 0.000 0.261 216 P C -0.401 176.702 177.300 -0.329 0.000 1.173 216 P CA 0.424 63.328 63.100 -0.326 0.000 0.760 216 P CB 0.094 31.443 31.700 -0.584 0.000 0.783 217 V N 3.316 123.040 119.914 -0.317 0.000 2.385 217 V HA 0.092 4.226 4.120 0.023 0.000 0.269 217 V C 1.358 177.264 176.094 -0.313 0.000 1.043 217 V CA 0.485 62.641 62.300 -0.241 0.000 0.906 217 V CB 0.665 32.374 31.823 -0.191 0.000 0.995 217 V HN 0.675 nan 8.190 nan 0.000 0.467 218 S N 3.628 119.203 115.700 -0.208 0.000 2.511 218 S HA 0.332 4.816 4.470 0.023 0.000 0.214 218 S C -0.153 174.481 174.600 0.057 0.000 0.997 218 S CA -0.090 58.019 58.200 -0.152 0.000 0.908 218 S CB 0.170 63.309 63.200 -0.102 0.000 0.803 218 S HN 0.599 nan 8.310 nan 0.000 0.504 219 F N -0.044 119.837 119.950 -0.116 0.000 2.688 219 F HA 0.655 5.196 4.527 0.022 0.000 0.308 219 F C -1.775 173.992 175.800 -0.056 0.000 1.117 219 F CA -0.894 57.050 58.000 -0.093 0.000 0.976 219 F CB 1.634 40.573 39.000 -0.102 0.000 1.291 219 F HN -0.065 nan 8.300 nan 0.000 0.439 220 V N 5.260 124.515 119.914 -1.097 0.000 3.120 220 V HA 0.796 4.930 4.120 0.023 0.000 0.303 220 V C -1.946 173.581 176.094 -0.944 0.000 1.238 220 V CA -0.461 61.395 62.300 -0.742 0.000 1.008 220 V CB 2.422 34.010 31.823 -0.392 0.000 1.064 220 V HN 1.005 nan 8.190 nan 0.000 0.434 221 K N 3.816 123.969 120.400 -0.411 0.000 2.587 221 K HA 0.508 4.842 4.320 0.023 0.000 0.276 221 K C -1.756 174.925 176.600 0.135 0.000 0.956 221 K CA -0.758 55.427 56.287 -0.170 0.000 0.857 221 K CB 1.488 33.856 32.500 -0.220 0.000 1.431 221 K HN 0.370 nan 8.250 nan 0.000 0.420 222 F N 1.908 122.176 119.950 0.532 0.000 2.450 222 F HA 0.127 4.669 4.527 0.025 0.000 0.339 222 F C 1.284 177.225 175.800 0.235 0.000 1.146 222 F CA 0.329 58.538 58.000 0.347 0.000 1.267 222 F CB 1.186 40.324 39.000 0.229 0.000 1.178 222 F HN 0.665 nan 8.300 nan 0.000 0.585 223 S N 2.243 118.065 115.700 0.204 0.000 2.593 223 S HA 0.173 4.657 4.470 0.023 0.000 0.269 223 S C -1.922 172.535 174.600 -0.239 0.000 1.334 223 S CA -1.087 56.775 58.200 -0.563 0.000 1.015 223 S CB 0.979 63.957 63.200 -0.370 0.000 0.912 223 S HN 0.380 nan 8.310 nan 0.000 0.541 224 P HA -0.146 nan 4.420 nan 0.000 0.216 224 P C 1.010 178.280 177.300 -0.051 0.000 1.150 224 P CA 1.461 64.509 63.100 -0.086 0.000 0.843 224 P CB -0.247 31.413 31.700 -0.067 0.000 0.787 225 N N -1.313 117.344 118.700 -0.072 0.000 2.467 225 N HA 0.032 4.786 4.740 0.023 0.000 0.184 225 N C 1.327 176.792 175.510 -0.075 0.000 1.106 225 N CA 1.049 54.066 53.050 -0.055 0.000 0.892 225 N CB -1.136 37.327 38.487 -0.040 0.000 0.969 225 N HN 0.196 nan 8.380 nan 0.000 0.454 226 G N 0.375 109.143 108.800 -0.054 0.000 2.184 226 G HA2 -0.382 3.591 3.960 0.023 0.000 0.264 226 G HA3 -0.382 3.591 3.960 0.023 0.000 0.264 226 G C 0.981 175.871 174.900 -0.017 0.000 0.975 226 G CA 0.667 45.737 45.100 -0.050 0.000 0.642 226 G HN 0.484 nan 8.290 nan 0.000 0.536 227 K N -1.026 119.273 120.400 -0.168 0.000 2.217 227 K HA 0.133 4.467 4.320 0.023 0.000 0.202 227 K C 0.608 177.064 176.600 -0.240 0.000 1.051 227 K CA 0.913 56.991 56.287 -0.347 0.000 0.952 227 K CB 0.083 32.062 32.500 -0.868 0.000 0.736 227 K HN 0.581 nan 8.250 nan 0.000 0.453 228 Y N -0.375 120.109 120.300 0.306 0.000 2.598 228 Y HA 0.481 5.045 4.550 0.024 0.000 0.340 228 Y C -0.078 176.043 175.900 0.368 0.000 1.038 228 Y CA -1.378 56.932 58.100 0.349 0.000 1.100 228 Y CB 1.508 40.171 38.460 0.339 0.000 1.281 228 Y HN -0.250 nan 8.280 nan 0.000 0.488 229 I N 2.307 123.182 120.570 0.509 0.000 2.465 229 I HA 0.266 4.450 4.170 0.023 0.000 0.291 229 I C -1.408 174.956 176.117 0.411 0.000 1.014 229 I CA -0.829 60.628 61.300 0.262 0.000 1.093 229 I CB 1.944 39.919 38.000 -0.042 0.000 1.267 229 I HN 0.307 nan 8.210 nan 0.000 0.431 230 L N 6.937 128.385 121.223 0.375 0.000 2.272 230 L HA 0.798 5.152 4.340 0.023 0.000 0.289 230 L C -0.342 176.646 176.870 0.196 0.000 1.032 230 L CA -0.029 54.988 54.840 0.296 0.000 0.810 230 L CB 1.001 43.162 42.059 0.169 0.000 1.205 230 L HN 0.677 nan 8.230 nan 0.000 0.422 231 A N 4.587 127.542 122.820 0.224 0.000 2.343 231 A HA 0.913 5.247 4.320 0.023 0.000 0.316 231 A C -0.682 177.002 177.584 0.168 0.000 1.104 231 A CA -0.205 51.919 52.037 0.146 0.000 0.768 231 A CB 1.256 20.329 19.000 0.121 0.000 1.213 231 A HN 0.985 nan 8.150 nan 0.000 0.456 232 A N 1.879 124.795 122.820 0.161 0.000 2.301 232 A HA 0.825 5.159 4.320 0.023 0.000 0.312 232 A C 0.356 177.973 177.584 0.055 0.000 1.182 232 A CA 0.082 52.198 52.037 0.133 0.000 0.826 232 A CB 0.393 19.498 19.000 0.176 0.000 1.134 232 A HN 1.479 nan 8.150 nan 0.000 0.501 233 T N -0.248 114.325 114.554 0.032 0.000 2.907 233 T HA 0.549 4.913 4.350 0.023 0.000 0.292 233 T C 0.109 174.778 174.700 -0.051 0.000 1.043 233 T CA -0.675 61.407 62.100 -0.030 0.000 1.003 233 T CB 1.052 69.914 68.868 -0.010 0.000 1.084 233 T HN 0.371 nan 8.240 nan 0.000 0.483 234 L N 1.959 123.123 121.223 -0.099 0.000 2.855 234 L HA 0.213 4.567 4.340 0.023 0.000 0.245 234 L C 0.326 177.152 176.870 -0.074 0.000 1.276 234 L CA 0.018 54.801 54.840 -0.094 0.000 1.118 234 L CB -0.694 41.287 42.059 -0.130 0.000 1.444 234 L HN 0.772 nan 8.230 nan 0.000 0.440 235 D N -1.872 118.488 120.400 -0.067 0.000 2.804 235 D HA 0.048 4.701 4.640 0.023 0.000 0.308 235 D C 0.053 176.301 176.300 -0.086 0.000 1.371 235 D CA -0.752 53.210 54.000 -0.063 0.000 0.823 235 D CB -0.347 40.428 40.800 -0.042 0.000 1.126 235 D HN 0.161 nan 8.370 nan 0.000 0.467 236 N N -0.803 117.811 118.700 -0.144 0.000 2.754 236 N HA -0.152 4.602 4.740 0.023 0.000 0.248 236 N C -1.045 174.350 175.510 -0.192 0.000 1.093 236 N CA 1.270 54.142 53.050 -0.295 0.000 0.699 236 N CB -1.396 36.951 38.487 -0.233 0.000 1.016 236 N HN 0.336 nan 8.380 nan 0.000 0.552 237 T N 0.327 114.863 114.554 -0.029 0.000 2.916 237 T HA 0.609 4.973 4.350 0.023 0.000 0.298 237 T C -0.306 174.457 174.700 0.106 0.000 1.031 237 T CA -0.639 61.504 62.100 0.072 0.000 0.993 237 T CB 2.035 70.906 68.868 0.005 0.000 1.045 237 T HN 0.067 nan 8.240 nan 0.000 0.454 238 L N 2.640 123.898 121.223 0.058 0.000 2.325 238 L HA 0.656 5.010 4.340 0.023 0.000 0.278 238 L C -0.059 176.836 176.870 0.041 0.000 1.023 238 L CA -0.767 54.083 54.840 0.016 0.000 0.811 238 L CB 1.565 43.520 42.059 -0.174 0.000 1.249 238 L HN 0.412 nan 8.230 nan 0.000 0.431 239 K N 2.715 123.177 120.400 0.103 0.000 2.464 239 K HA 0.547 4.881 4.320 0.023 0.000 0.253 239 K C -1.622 175.066 176.600 0.148 0.000 0.933 239 K CA -0.851 55.450 56.287 0.023 0.000 0.801 239 K CB 2.816 35.295 32.500 -0.035 0.000 1.271 239 K HN 0.210 nan 8.250 nan 0.000 0.430 240 L N 2.953 124.200 121.223 0.041 0.000 2.272 240 L HA 0.481 4.835 4.340 0.023 0.000 0.289 240 L C -1.726 175.169 176.870 0.041 0.000 1.032 240 L CA -0.082 54.850 54.840 0.154 0.000 0.810 240 L CB 0.389 42.516 42.059 0.112 0.000 1.205 240 L HN 0.514 nan 8.230 nan 0.000 0.422 241 W N 3.484 124.879 121.300 0.159 0.000 2.551 241 W HA 0.351 5.025 4.660 0.024 0.000 0.330 241 W C -0.075 176.636 176.519 0.319 0.000 1.063 241 W CA -0.470 56.977 57.345 0.169 0.000 1.222 241 W CB 1.087 30.626 29.460 0.133 0.000 1.349 241 W HN 0.426 nan 8.180 nan 0.000 0.536 242 D N 2.382 123.089 120.400 0.511 0.000 2.339 242 D HA -0.064 4.589 4.640 0.023 0.000 0.241 242 D C 0.670 177.197 176.300 0.377 0.000 1.183 242 D CA -0.102 54.183 54.000 0.474 0.000 0.859 242 D CB 0.625 41.618 40.800 0.321 0.000 1.067 242 D HN 0.482 nan 8.370 nan 0.000 0.484 243 Y N 4.676 125.146 120.300 0.283 0.000 2.097 243 Y HA -0.243 4.322 4.550 0.026 0.000 0.282 243 Y C 2.337 178.322 175.900 0.140 0.000 1.152 243 Y CA 2.745 60.966 58.100 0.202 0.000 1.136 243 Y CB -0.606 38.000 38.460 0.244 0.000 0.975 243 Y HN 0.477 nan 8.280 nan 0.000 0.498 244 S N 0.157 115.694 115.700 -0.272 0.000 2.359 244 S HA -0.217 4.267 4.470 0.023 0.000 0.224 244 S C 2.082 176.550 174.600 -0.220 0.000 1.035 244 S CA 2.313 60.309 58.200 -0.341 0.000 1.018 244 S CB -0.728 62.419 63.200 -0.089 0.000 0.876 244 S HN 0.326 nan 8.310 nan 0.000 0.448 245 K N -0.312 120.050 120.400 -0.064 0.000 2.365 245 K HA 0.364 4.698 4.320 0.023 0.000 0.197 245 K C 1.449 178.063 176.600 0.023 0.000 1.042 245 K CA 0.436 56.719 56.287 -0.006 0.000 0.987 245 K CB -0.684 31.844 32.500 0.047 0.000 0.779 245 K HN 1.422 nan 8.250 nan 0.000 0.484 246 G N 1.146 109.977 108.800 0.052 0.000 2.221 246 G HA2 -0.266 3.708 3.960 0.023 0.000 0.265 246 G HA3 -0.266 3.708 3.960 0.023 0.000 0.265 246 G C -0.129 174.970 174.900 0.332 0.000 1.041 246 G CA 0.633 45.825 45.100 0.153 0.000 0.807 246 G HN 0.340 nan 8.290 nan 0.000 0.502 247 K N -1.297 119.293 120.400 0.316 0.000 2.324 247 K HA 0.610 4.943 4.320 0.023 0.000 0.253 247 K C 0.237 176.785 176.600 -0.087 0.000 0.932 247 K CA -0.222 56.141 56.287 0.127 0.000 0.799 247 K CB 1.920 34.445 32.500 0.042 0.000 1.154 247 K HN 0.867 nan 8.250 nan 0.000 0.425 248 C N 4.065 123.002 119.300 -0.605 0.000 2.482 248 C HA 0.382 4.856 4.460 0.023 0.000 0.378 248 C C 1.612 176.327 174.990 -0.459 0.000 1.284 248 C CA -0.406 58.027 59.018 -0.975 0.000 1.826 248 C CB -1.949 25.025 27.740 -1.277 0.000 2.473 248 C HN 0.962 nan 8.230 nan 0.000 0.562 249 L N 4.317 125.339 121.223 -0.335 0.000 2.316 249 L HA 0.275 4.629 4.340 0.023 0.000 0.207 249 L C 0.933 177.650 176.870 -0.254 0.000 1.070 249 L CA 0.802 55.515 54.840 -0.211 0.000 0.820 249 L CB -0.376 41.605 42.059 -0.129 0.000 0.992 249 L HN 0.586 nan 8.230 nan 0.000 0.466 250 K N 0.173 120.376 120.400 -0.329 0.000 2.498 250 K HA 0.491 4.825 4.320 0.023 0.000 0.254 250 K C -1.142 175.105 176.600 -0.588 0.000 0.933 250 K CA -0.321 55.696 56.287 -0.450 0.000 0.806 250 K CB 2.579 34.796 32.500 -0.472 0.000 1.301 250 K HN -0.267 nan 8.250 nan 0.000 0.432 251 T N 1.832 115.978 114.554 -0.680 0.000 2.841 251 T HA 0.548 4.912 4.350 0.023 0.000 0.283 251 T C -1.140 173.036 174.700 -0.874 0.000 1.000 251 T CA -0.522 61.219 62.100 -0.599 0.000 0.977 251 T CB 0.452 69.121 68.868 -0.332 0.000 0.979 251 T HN 0.268 nan 8.240 nan 0.000 0.446 252 Y N 1.873 121.942 120.300 -0.385 0.000 2.328 252 Y HA 0.581 5.145 4.550 0.023 0.000 0.336 252 Y C 0.905 176.562 175.900 -0.405 0.000 0.960 252 Y CA -0.922 56.765 58.100 -0.689 0.000 1.134 252 Y CB 1.627 39.177 38.460 -1.517 0.000 1.166 252 Y HN 0.727 nan 8.280 nan 0.000 0.464 253 T N -1.555 113.054 114.554 0.091 0.000 2.865 253 T HA 0.775 5.139 4.350 0.023 0.000 0.294 253 T C 0.557 175.591 174.700 0.557 0.000 1.119 253 T CA -0.396 61.886 62.100 0.303 0.000 1.007 253 T CB 1.894 70.840 68.868 0.130 0.000 1.225 253 T HN 0.997 nan 8.240 nan 0.000 0.515 254 G N 0.499 109.540 108.800 0.402 0.000 2.421 254 G HA2 -0.058 3.916 3.960 0.023 0.000 0.188 254 G HA3 -0.058 3.916 3.960 0.023 0.000 0.188 254 G C -0.042 174.886 174.900 0.046 0.000 1.001 254 G CA 0.182 45.446 45.100 0.274 0.000 0.693 254 G HN 1.371 nan 8.290 nan 0.000 0.479 255 H N -1.252 117.622 119.070 -0.327 0.000 2.580 255 H HA 0.867 5.437 4.556 0.023 0.000 0.324 255 H C 0.076 175.254 175.328 -0.250 0.000 1.436 255 H CA -0.162 55.412 56.048 -0.791 0.000 1.464 255 H CB 0.946 30.132 29.762 -0.960 0.000 1.752 255 H HN 0.483 nan 8.280 nan 0.000 0.726 256 K N 0.689 120.912 120.400 -0.296 0.000 2.339 256 K HA 0.307 4.641 4.320 0.023 0.000 0.264 256 K C -1.046 175.436 176.600 -0.198 0.000 0.986 256 K CA -0.666 55.495 56.287 -0.209 0.000 0.866 256 K CB 0.217 32.693 32.500 -0.040 0.000 1.103 256 K HN 0.924 nan 8.250 nan 0.000 0.441 257 N N 2.216 120.768 118.700 -0.246 0.000 2.701 257 N HA 0.124 4.878 4.740 0.023 0.000 0.258 257 N C -0.803 174.660 175.510 -0.078 0.000 1.262 257 N CA -0.136 52.854 53.050 -0.101 0.000 0.780 257 N CB 0.936 39.366 38.487 -0.095 0.000 1.380 257 N HN 0.684 nan 8.380 nan 0.000 0.548 258 E N 1.173 121.354 120.200 -0.032 0.000 2.541 258 E HA 0.154 4.518 4.350 0.023 0.000 0.219 258 E C 0.580 177.150 176.600 -0.049 0.000 0.922 258 E CA 0.153 56.527 56.400 -0.043 0.000 1.095 258 E CB 0.901 30.577 29.700 -0.040 0.000 1.112 258 E HN 0.437 nan 8.360 nan 0.000 0.516 259 K N -0.503 119.863 120.400 -0.057 0.000 2.443 259 K HA 0.185 4.519 4.320 0.023 0.000 0.200 259 K C -0.181 176.213 176.600 -0.343 0.000 1.278 259 K CA 0.283 56.426 56.287 -0.239 0.000 0.925 259 K CB 0.897 33.148 32.500 -0.414 0.000 1.225 259 K HN -0.081 nan 8.250 nan 0.000 0.514 260 Y N -0.082 120.274 120.300 0.093 0.000 2.509 260 Y HA 0.256 4.820 4.550 0.023 0.000 0.341 260 Y C -0.100 175.870 175.900 0.117 0.000 1.038 260 Y CA -1.266 56.912 58.100 0.129 0.000 1.089 260 Y CB 1.420 39.939 38.460 0.098 0.000 1.241 260 Y HN -0.113 nan 8.280 nan 0.000 0.468 261 C N 4.571 124.085 119.300 0.357 0.000 2.305 261 C HA 0.362 4.836 4.460 0.023 0.000 0.378 261 C C 0.316 175.348 174.990 0.069 0.000 1.047 261 C CA -0.788 58.369 59.018 0.232 0.000 1.385 261 C CB -2.618 25.383 27.740 0.436 0.000 1.825 261 C HN 0.444 nan 8.230 nan 0.000 0.508 262 I N 3.624 124.222 120.570 0.047 0.000 2.365 262 I HA 0.290 4.474 4.170 0.023 0.000 0.291 262 I C 0.246 176.226 176.117 -0.229 0.000 1.004 262 I CA -0.229 61.069 61.300 -0.003 0.000 1.311 262 I CB 0.664 38.715 38.000 0.085 0.000 1.401 262 I HN 0.378 nan 8.210 nan 0.000 0.491 263 F N 4.384 124.116 119.950 -0.364 0.000 2.539 263 F HA 0.382 4.922 4.527 0.022 0.000 0.340 263 F C 0.836 176.175 175.800 -0.768 0.000 1.185 263 F CA 0.113 57.545 58.000 -0.945 0.000 1.333 263 F CB 0.445 39.082 39.000 -0.605 0.000 1.152 263 F HN 0.455 nan 8.300 nan 0.000 0.602 264 A N 2.012 124.318 122.820 -0.856 0.000 2.498 264 A HA 0.728 5.062 4.320 0.023 0.000 0.298 264 A C -1.097 176.451 177.584 -0.061 0.000 1.075 264 A CA -0.915 50.972 52.037 -0.249 0.000 0.714 264 A CB 1.411 20.339 19.000 -0.120 0.000 1.299 264 A HN 0.703 nan 8.150 nan 0.000 0.407 265 N N -0.086 118.595 118.700 -0.032 0.000 2.312 265 N HA 0.587 5.340 4.740 0.023 0.000 0.296 265 N C -1.752 173.742 175.510 -0.026 0.000 1.193 265 N CA -0.255 52.846 53.050 0.085 0.000 0.773 265 N CB 1.382 39.947 38.487 0.131 0.000 1.435 265 N HN 0.438 nan 8.380 nan 0.000 0.484 266 F N 0.526 120.565 119.950 0.149 0.000 2.391 266 F HA 0.251 4.793 4.527 0.024 0.000 0.359 266 F C 1.217 177.102 175.800 0.141 0.000 1.122 266 F CA -0.513 57.568 58.000 0.135 0.000 1.120 266 F CB 1.222 40.310 39.000 0.147 0.000 1.142 266 F HN 0.204 nan 8.300 nan 0.000 0.483 267 S N 2.757 118.635 115.700 0.298 0.000 2.475 267 S HA 0.490 4.974 4.470 0.023 0.000 0.281 267 S C 0.430 175.113 174.600 0.139 0.000 1.198 267 S CA -0.545 57.809 58.200 0.257 0.000 1.063 267 S CB 0.832 64.268 63.200 0.393 0.000 0.972 267 S HN 0.616 nan 8.310 nan 0.000 0.486 268 V N 2.530 122.513 119.914 0.115 0.000 3.398 268 V HA 0.212 4.346 4.120 0.023 0.000 0.298 268 V C 1.498 177.604 176.094 0.018 0.000 1.496 268 V CA 0.595 62.923 62.300 0.046 0.000 1.044 268 V CB -0.478 31.392 31.823 0.078 0.000 0.880 268 V HN 0.834 nan 8.190 nan 0.000 0.443 269 T N -1.838 112.750 114.554 0.056 0.000 2.942 269 T HA 0.345 4.708 4.350 0.023 0.000 0.265 269 T C 1.306 176.021 174.700 0.026 0.000 1.062 269 T CA 1.403 63.538 62.100 0.058 0.000 1.139 269 T CB 0.055 68.987 68.868 0.107 0.000 0.883 269 T HN 0.790 nan 8.240 nan 0.000 0.468 270 G N 0.830 109.632 108.800 0.003 0.000 3.267 270 G HA2 0.568 4.542 3.960 0.023 0.000 0.200 270 G HA3 0.568 4.542 3.960 0.023 0.000 0.200 270 G C 0.422 175.187 174.900 -0.226 0.000 1.603 270 G CA -0.230 44.849 45.100 -0.034 0.000 0.753 270 G HN 0.574 nan 8.290 nan 0.000 0.755 271 G N 0.231 108.789 108.800 -0.403 0.000 2.554 271 G HA2 0.421 4.395 3.960 0.023 0.000 0.238 271 G HA3 0.421 4.395 3.960 0.023 0.000 0.238 271 G C -0.338 173.688 174.900 -1.456 0.000 1.259 271 G CA -0.300 44.141 45.100 -1.099 0.000 0.843 271 G HN 0.203 nan 8.290 nan 0.000 0.582 272 K N 1.479 121.282 120.400 -0.994 0.000 2.250 272 K HA 0.166 4.500 4.320 0.023 0.000 0.285 272 K C -0.707 175.706 176.600 -0.312 0.000 1.097 272 K CA 0.088 56.081 56.287 -0.491 0.000 0.913 272 K CB 0.562 32.964 32.500 -0.163 0.000 1.179 272 K HN 0.550 nan 8.250 nan 0.000 0.462 273 W N 2.810 124.184 121.300 0.124 0.000 2.736 273 W HA 0.511 5.185 4.660 0.023 0.000 0.355 273 W C 0.163 176.680 176.519 -0.003 0.000 1.102 273 W CA -1.241 56.153 57.345 0.081 0.000 1.164 273 W CB 0.889 30.399 29.460 0.084 0.000 1.422 273 W HN 0.089 nan 8.180 nan 0.000 0.572 274 I N 2.281 122.966 120.570 0.192 0.000 2.412 274 I HA 0.432 4.616 4.170 0.023 0.000 0.296 274 I C -0.435 175.769 176.117 0.145 0.000 0.987 274 I CA -1.065 60.176 61.300 -0.100 0.000 1.180 274 I CB 1.194 38.801 38.000 -0.655 0.000 1.340 274 I HN 0.130 nan 8.210 nan 0.000 0.455 275 V N 4.605 124.556 119.914 0.062 0.000 2.656 275 V HA 0.671 4.805 4.120 0.023 0.000 0.307 275 V C -0.170 175.966 176.094 0.069 0.000 1.051 275 V CA -0.465 61.877 62.300 0.070 0.000 0.893 275 V CB 2.109 33.931 31.823 -0.002 0.000 0.999 275 V HN 0.859 nan 8.190 nan 0.000 0.426 276 S N 2.253 118.025 115.700 0.119 0.000 2.537 276 S HA 0.732 5.216 4.470 0.023 0.000 0.270 276 S C 0.020 174.674 174.600 0.089 0.000 1.142 276 S CA 0.077 58.331 58.200 0.090 0.000 0.870 276 S CB 1.714 64.986 63.200 0.120 0.000 1.112 276 S HN 1.240 nan 8.310 nan 0.000 0.466 277 G N 1.380 110.221 108.800 0.068 0.000 2.683 277 G HA2 0.518 4.492 3.960 0.023 0.000 0.260 277 G HA3 0.518 4.492 3.960 0.023 0.000 0.260 277 G C -0.237 174.767 174.900 0.174 0.000 1.238 277 G CA 0.091 45.242 45.100 0.085 0.000 0.934 277 G HN 1.028 nan 8.290 nan 0.000 0.534 278 S N -2.073 113.728 115.700 0.168 0.000 2.565 278 S HA 0.288 4.772 4.470 0.023 0.000 0.269 278 S C 0.258 174.936 174.600 0.130 0.000 1.153 278 S CA -0.532 57.781 58.200 0.190 0.000 0.835 278 S CB 1.606 64.970 63.200 0.274 0.000 1.122 278 S HN 0.589 nan 8.310 nan 0.000 0.462 279 E N 0.686 120.953 120.200 0.112 0.000 2.502 279 E HA -0.009 4.355 4.350 0.023 0.000 0.194 279 E C 0.037 176.695 176.600 0.097 0.000 1.062 279 E CA 0.538 57.003 56.400 0.108 0.000 0.867 279 E CB 0.000 29.788 29.700 0.145 0.000 0.888 279 E HN 0.621 nan 8.360 nan 0.000 0.510 280 D N -0.378 120.091 120.400 0.115 0.000 2.358 280 D HA -0.019 4.635 4.640 0.023 0.000 0.224 280 D C -0.107 176.257 176.300 0.107 0.000 1.123 280 D CA -0.277 53.790 54.000 0.112 0.000 0.833 280 D CB -0.051 40.831 40.800 0.137 0.000 0.946 280 D HN -0.126 nan 8.370 nan 0.000 0.505 281 N N -1.087 117.673 118.700 0.100 0.000 2.948 281 N HA -0.135 4.619 4.740 0.023 0.000 0.239 281 N C -0.927 174.648 175.510 0.108 0.000 0.954 281 N CA 0.402 53.508 53.050 0.093 0.000 0.941 281 N CB -1.216 37.326 38.487 0.092 0.000 1.101 281 N HN 0.260 nan 8.380 nan 0.000 0.579 282 L N 0.502 121.786 121.223 0.102 0.000 2.352 282 L HA 0.567 4.921 4.340 0.023 0.000 0.269 282 L C 0.547 177.420 176.870 0.006 0.000 1.034 282 L CA -1.118 53.722 54.840 0.001 0.000 0.806 282 L CB 1.613 43.594 42.059 -0.131 0.000 1.244 282 L HN -0.107 nan 8.230 nan 0.000 0.447 283 V N 2.423 122.218 119.914 -0.198 0.000 2.432 283 V HA 0.302 4.436 4.120 0.023 0.000 0.275 283 V C -0.563 175.305 176.094 -0.376 0.000 1.043 283 V CA -0.608 61.548 62.300 -0.240 0.000 0.925 283 V CB 0.642 32.196 31.823 -0.448 0.000 0.985 283 V HN 0.445 nan 8.190 nan 0.000 0.466 284 Y N 4.744 124.807 120.300 -0.395 0.000 2.361 284 Y HA 0.661 5.225 4.550 0.023 0.000 0.332 284 Y C 0.286 175.777 175.900 -0.681 0.000 1.101 284 Y CA -0.585 57.105 58.100 -0.683 0.000 1.137 284 Y CB 1.666 39.492 38.460 -1.056 0.000 1.207 284 Y HN 0.441 nan 8.280 nan 0.000 0.463 285 I N 2.952 123.141 120.570 -0.635 0.000 2.499 285 I HA 0.256 4.440 4.170 0.023 0.000 0.288 285 I C -1.124 174.752 176.117 -0.403 0.000 1.048 285 I CA -0.716 60.337 61.300 -0.412 0.000 1.062 285 I CB 1.448 39.142 38.000 -0.509 0.000 1.238 285 I HN 0.458 nan 8.210 nan 0.000 0.426 286 W N 3.734 124.979 121.300 -0.092 0.000 2.706 286 W HA 0.319 4.992 4.660 0.023 0.000 0.346 286 W C 0.069 176.693 176.519 0.174 0.000 1.071 286 W CA -0.630 56.728 57.345 0.021 0.000 1.206 286 W CB 1.726 31.215 29.460 0.047 0.000 1.413 286 W HN 0.435 nan 8.180 nan 0.000 0.542 287 N N 2.896 121.903 118.700 0.512 0.000 2.452 287 N HA -0.025 4.729 4.740 0.023 0.000 0.266 287 N C 0.797 176.582 175.510 0.458 0.000 1.175 287 N CA 0.152 53.548 53.050 0.577 0.000 0.945 287 N CB 1.101 39.856 38.487 0.448 0.000 1.063 287 N HN 0.555 nan 8.380 nan 0.000 0.472 288 L N 3.715 125.148 121.223 0.351 0.000 2.042 288 L HA -0.220 4.134 4.340 0.023 0.000 0.210 288 L C 1.981 179.038 176.870 0.311 0.000 1.076 288 L CA 1.417 56.418 54.840 0.269 0.000 0.749 288 L CB -0.018 42.144 42.059 0.172 0.000 0.893 288 L HN 0.588 nan 8.230 nan 0.000 0.432 289 Q N -0.634 119.294 119.800 0.214 0.000 2.049 289 Q HA -0.134 4.220 4.340 0.023 0.000 0.198 289 Q C 2.268 178.346 176.000 0.131 0.000 0.971 289 Q CA 2.236 58.123 55.803 0.140 0.000 0.833 289 Q CB -0.561 28.239 28.738 0.104 0.000 0.896 289 Q HN 0.691 nan 8.270 nan 0.000 0.434 290 T N -2.849 111.809 114.554 0.173 0.000 3.057 290 T HA 0.125 4.489 4.350 0.023 0.000 0.254 290 T C 0.636 175.423 174.700 0.145 0.000 1.094 290 T CA 0.604 62.786 62.100 0.136 0.000 1.088 290 T CB 0.249 69.204 68.868 0.144 0.000 0.934 290 T HN 0.325 nan 8.240 nan 0.000 0.497 291 K N 0.252 120.808 120.400 0.259 0.000 3.553 291 K HA -0.140 4.193 4.320 0.023 0.000 0.303 291 K C -0.315 176.535 176.600 0.417 0.000 1.327 291 K CA 1.021 57.479 56.287 0.286 0.000 0.983 291 K CB -1.617 30.834 32.500 -0.082 0.000 1.275 291 K HN 0.607 nan 8.250 nan 0.000 0.453 292 E N 1.096 121.495 120.200 0.332 0.000 2.373 292 E HA 0.173 4.537 4.350 0.023 0.000 0.267 292 E C 0.211 176.983 176.600 0.287 0.000 1.032 292 E CA -0.291 56.274 56.400 0.275 0.000 0.889 292 E CB 0.681 30.478 29.700 0.161 0.000 0.984 292 E HN 0.134 nan 8.360 nan 0.000 0.425 293 I N 2.935 123.577 120.570 0.119 0.000 2.598 293 I HA -0.107 4.077 4.170 0.023 0.000 0.284 293 I C 1.398 177.417 176.117 -0.164 0.000 1.140 293 I CA 0.094 61.274 61.300 -0.201 0.000 1.420 293 I CB 0.511 38.351 38.000 -0.266 0.000 1.387 293 I HN 0.448 nan 8.210 nan 0.000 0.553 294 V N 2.082 121.839 119.914 -0.262 0.000 3.523 294 V HA 0.280 4.414 4.120 0.023 0.000 0.255 294 V C 0.373 176.254 176.094 -0.356 0.000 1.226 294 V CA 0.322 62.448 62.300 -0.290 0.000 1.092 294 V CB 0.044 31.631 31.823 -0.393 0.000 0.817 294 V HN 0.876 nan 8.190 nan 0.000 0.458 295 Q N 0.072 119.614 119.800 -0.431 0.000 2.527 295 Q HA 0.508 4.862 4.340 0.023 0.000 0.280 295 Q C -1.921 173.761 176.000 -0.531 0.000 0.977 295 Q CA -0.697 54.861 55.803 -0.409 0.000 0.837 295 Q CB 2.493 31.015 28.738 -0.359 0.000 1.454 295 Q HN 0.476 nan 8.270 nan 0.000 0.387 296 K N 2.709 122.802 120.400 -0.512 0.000 2.426 296 K HA 0.492 4.826 4.320 0.023 0.000 0.254 296 K C -1.097 175.199 176.600 -0.507 0.000 0.936 296 K CA -0.510 55.383 56.287 -0.658 0.000 0.801 296 K CB 1.506 33.567 32.500 -0.733 0.000 1.139 296 K HN 0.445 nan 8.250 nan 0.000 0.424 297 L N 3.107 123.976 121.223 -0.590 0.000 2.257 297 L HA 0.349 4.703 4.340 0.023 0.000 0.290 297 L C 0.008 176.633 176.870 -0.409 0.000 1.044 297 L CA -0.569 53.864 54.840 -0.677 0.000 0.810 297 L CB 0.967 42.179 42.059 -1.412 0.000 1.193 297 L HN 0.548 nan 8.230 nan 0.000 0.425 298 Q N 1.800 121.510 119.800 -0.149 0.000 2.256 298 Q HA 0.585 4.939 4.340 0.023 0.000 0.257 298 Q C 0.382 176.509 176.000 0.212 0.000 0.936 298 Q CA 0.280 56.091 55.803 0.013 0.000 0.903 298 Q CB 1.893 30.624 28.738 -0.012 0.000 1.263 298 Q HN 0.861 nan 8.270 nan 0.000 0.440 299 G N 2.396 111.298 108.800 0.170 0.000 3.758 299 G HA2 -0.087 3.887 3.960 0.023 0.000 0.206 299 G HA3 -0.087 3.887 3.960 0.023 0.000 0.206 299 G C -0.200 174.708 174.900 0.013 0.000 0.946 299 G CA -0.493 44.667 45.100 0.100 0.000 0.885 299 G HN 0.643 nan 8.290 nan 0.000 0.392 300 H N 1.291 120.451 119.070 0.151 0.000 2.757 300 H HA 0.363 4.933 4.556 0.023 0.000 0.370 300 H C 1.452 176.809 175.328 0.048 0.000 1.172 300 H CA 1.407 57.508 56.048 0.087 0.000 1.426 300 H CB 1.590 31.407 29.762 0.091 0.000 1.438 300 H HN 0.304 nan 8.280 nan 0.000 0.612 301 T N -1.888 112.772 114.554 0.177 0.000 3.044 301 T HA 0.130 4.493 4.350 0.023 0.000 0.260 301 T C 0.188 174.929 174.700 0.070 0.000 1.019 301 T CA -0.283 61.873 62.100 0.093 0.000 0.921 301 T CB 0.412 69.318 68.868 0.063 0.000 1.053 301 T HN 0.436 nan 8.240 nan 0.000 0.533 302 D N -0.078 120.363 120.400 0.067 0.000 2.664 302 D HA 0.389 5.043 4.640 0.023 0.000 0.292 302 D C -0.722 175.560 176.300 -0.029 0.000 1.214 302 D CA -0.707 53.298 54.000 0.009 0.000 0.932 302 D CB 2.059 42.847 40.800 -0.020 0.000 1.420 302 D HN -0.048 nan 8.370 nan 0.000 0.471 303 V N 0.959 120.824 119.914 -0.082 0.000 2.644 303 V HA 0.039 4.173 4.120 0.023 0.000 0.305 303 V C 0.324 176.321 176.094 -0.161 0.000 1.053 303 V CA -0.005 62.227 62.300 -0.114 0.000 1.186 303 V CB 0.730 32.396 31.823 -0.261 0.000 0.895 303 V HN 0.287 nan 8.190 nan 0.000 0.490 304 V N 7.106 126.954 119.914 -0.110 0.000 2.356 304 V HA 0.148 4.281 4.120 0.023 0.000 0.258 304 V C 0.872 176.913 176.094 -0.088 0.000 1.065 304 V CA 0.080 62.284 62.300 -0.160 0.000 0.935 304 V CB 0.763 32.529 31.823 -0.094 0.000 1.061 304 V HN 0.823 nan 8.190 nan 0.000 0.484 305 I N 4.126 124.631 120.570 -0.110 0.000 2.852 305 I HA 0.129 4.312 4.170 0.023 0.000 0.264 305 I C 1.024 177.216 176.117 0.125 0.000 1.179 305 I CA 1.063 62.354 61.300 -0.015 0.000 1.480 305 I CB 0.508 38.474 38.000 -0.057 0.000 1.111 305 I HN 0.604 nan 8.210 nan 0.000 0.441 306 S N -1.030 114.695 115.700 0.042 0.000 2.536 306 S HA 0.713 5.197 4.470 0.023 0.000 0.271 306 S C -0.480 174.075 174.600 -0.075 0.000 1.134 306 S CA -0.140 58.076 58.200 0.027 0.000 0.897 306 S CB 0.992 64.087 63.200 -0.175 0.000 1.094 306 S HN 0.306 nan 8.310 nan 0.000 0.473 307 T N 0.738 115.240 114.554 -0.086 0.000 2.896 307 T HA 0.932 5.296 4.350 0.023 0.000 0.297 307 T C -0.603 174.061 174.700 -0.060 0.000 1.108 307 T CA -0.705 61.362 62.100 -0.055 0.000 1.004 307 T CB 1.481 70.334 68.868 -0.026 0.000 1.159 307 T HN 1.264 nan 8.240 nan 0.000 0.499 308 A N 0.288 123.127 122.820 0.032 0.000 2.572 308 A HA 0.724 5.058 4.320 0.023 0.000 0.295 308 A C -0.830 176.990 177.584 0.392 0.000 1.072 308 A CA -0.886 51.242 52.037 0.153 0.000 0.691 308 A CB 1.184 20.213 19.000 0.048 0.000 1.291 308 A HN 1.099 nan 8.150 nan 0.000 0.404 309 C N 1.860 121.404 119.300 0.406 0.000 2.351 309 C HA 0.560 5.034 4.460 0.023 0.000 0.326 309 C C 0.394 175.499 174.990 0.192 0.000 1.272 309 C CA -0.559 58.661 59.018 0.337 0.000 1.650 309 C CB 0.467 28.351 27.740 0.240 0.000 2.257 309 C HN 0.928 nan 8.230 nan 0.000 0.505 310 H N 5.182 124.061 119.070 -0.318 0.000 2.897 310 H HA 0.058 4.629 4.556 0.025 0.000 0.347 310 H C -1.348 173.827 175.328 -0.254 0.000 1.068 310 H CA -0.308 55.260 56.048 -0.802 0.000 1.426 310 H CB 1.441 30.656 29.762 -0.912 0.000 1.410 310 H HN 0.470 nan 8.280 nan 0.000 0.597 311 P HA -0.070 nan 4.420 nan 0.000 0.229 311 P C 0.876 178.162 177.300 -0.023 0.000 1.160 311 P CA 1.352 64.331 63.100 -0.202 0.000 0.777 311 P CB 0.426 31.977 31.700 -0.248 0.000 0.814 312 T N -6.087 108.564 114.554 0.162 0.000 3.010 312 T HA 0.176 4.540 4.350 0.023 0.000 0.253 312 T C 0.665 175.483 174.700 0.197 0.000 0.939 312 T CA -0.147 62.065 62.100 0.187 0.000 0.910 312 T CB 0.160 69.123 68.868 0.159 0.000 1.226 312 T HN -0.146 nan 8.240 nan 0.000 0.508 313 E N 2.539 122.900 120.200 0.268 0.000 2.227 313 E HA 0.393 4.757 4.350 0.023 0.000 0.268 313 E C -0.675 175.978 176.600 0.087 0.000 0.990 313 E CA -0.682 55.745 56.400 0.045 0.000 0.856 313 E CB 0.794 30.400 29.700 -0.156 0.000 1.159 313 E HN 0.244 nan 8.360 nan 0.000 0.401 314 N N 2.163 120.918 118.700 0.093 0.000 2.895 314 N HA 0.186 4.940 4.740 0.023 0.000 0.277 314 N C -0.396 175.292 175.510 0.298 0.000 1.185 314 N CA 0.295 53.465 53.050 0.200 0.000 1.106 314 N CB -0.121 38.422 38.487 0.094 0.000 1.422 314 N HN 0.289 nan 8.380 nan 0.000 0.521 315 I N 1.587 122.345 120.570 0.312 0.000 2.533 315 I HA 0.427 4.611 4.170 0.023 0.000 0.290 315 I C -0.165 176.193 176.117 0.401 0.000 1.056 315 I CA -0.710 60.800 61.300 0.351 0.000 1.057 315 I CB 2.094 40.133 38.000 0.066 0.000 1.240 315 I HN -0.008 nan 8.210 nan 0.000 0.423 316 I N 4.835 125.679 120.570 0.457 0.000 2.404 316 I HA 0.586 4.770 4.170 0.023 0.000 0.293 316 I C 0.086 176.519 176.117 0.528 0.000 0.992 316 I CA -0.462 61.046 61.300 0.346 0.000 1.149 316 I CB 1.962 39.901 38.000 -0.101 0.000 1.315 316 I HN 0.610 nan 8.210 nan 0.000 0.446 317 A N 4.746 127.838 122.820 0.453 0.000 2.312 317 A HA 0.812 5.146 4.320 0.023 0.000 0.326 317 A C -0.298 177.396 177.584 0.183 0.000 1.172 317 A CA -0.390 51.785 52.037 0.230 0.000 0.821 317 A CB 0.965 19.856 19.000 -0.181 0.000 1.166 317 A HN 0.703 nan 8.150 nan 0.000 0.493 318 S N 0.364 116.225 115.700 0.268 0.000 2.570 318 S HA 0.893 5.377 4.470 0.023 0.000 0.286 318 S C -0.523 174.145 174.600 0.113 0.000 1.099 318 S CA -0.128 58.204 58.200 0.220 0.000 0.913 318 S CB 1.846 65.312 63.200 0.443 0.000 1.085 318 S HN 2.054 nan 8.310 nan 0.000 0.480 319 A N 0.778 123.535 122.820 -0.106 0.000 2.449 319 A HA 0.979 5.313 4.320 0.023 0.000 0.302 319 A C -0.374 177.002 177.584 -0.346 0.000 1.048 319 A CA -0.580 51.343 52.037 -0.190 0.000 0.708 319 A CB 1.374 20.293 19.000 -0.136 0.000 1.274 319 A HN 1.779 nan 8.150 nan 0.000 0.410 320 A N 1.238 123.854 122.820 -0.340 0.000 2.435 320 A HA 0.832 5.166 4.320 0.023 0.000 0.296 320 A C -0.215 177.267 177.584 -0.171 0.000 1.147 320 A CA -0.639 51.207 52.037 -0.317 0.000 0.775 320 A CB 0.623 19.390 19.000 -0.388 0.000 1.340 320 A HN 0.862 nan 8.150 nan 0.000 0.427 321 L N -0.610 120.510 121.223 -0.171 0.000 2.598 321 L HA 0.231 4.585 4.340 0.023 0.000 0.202 321 L C 1.864 178.688 176.870 -0.077 0.000 1.190 321 L CA -0.101 54.648 54.840 -0.150 0.000 0.869 321 L CB 0.007 41.921 42.059 -0.242 0.000 1.529 321 L HN 1.023 nan 8.230 nan 0.000 0.520 322 E N 0.232 120.398 120.200 -0.057 0.000 2.160 322 E HA -0.199 4.165 4.350 0.023 0.000 0.195 322 E C 1.516 178.114 176.600 -0.003 0.000 0.991 322 E CA 1.676 58.063 56.400 -0.021 0.000 0.810 322 E CB -0.071 29.625 29.700 -0.007 0.000 0.742 322 E HN 0.509 nan 8.360 nan 0.000 0.466 323 N N -0.404 118.295 118.700 -0.002 0.000 2.494 323 N HA -0.083 4.671 4.740 0.023 0.000 0.182 323 N C 0.946 176.469 175.510 0.022 0.000 1.076 323 N CA 0.597 53.654 53.050 0.013 0.000 0.908 323 N CB 0.179 38.676 38.487 0.017 0.000 0.967 323 N HN 0.181 nan 8.380 nan 0.000 0.449 324 D N 0.687 121.100 120.400 0.023 0.000 3.105 324 D HA 0.043 4.697 4.640 0.023 0.000 0.291 324 D C 0.319 176.650 176.300 0.051 0.000 1.218 324 D CA 0.828 54.859 54.000 0.052 0.000 1.029 324 D CB 0.430 41.279 40.800 0.083 0.000 1.207 324 D HN -0.151 nan 8.370 nan 0.000 0.437 325 K N 0.062 120.483 120.400 0.035 0.000 3.472 325 K HA -0.142 4.192 4.320 0.023 0.000 0.315 325 K C 0.086 176.731 176.600 0.075 0.000 1.320 325 K CA 1.105 57.422 56.287 0.050 0.000 0.962 325 K CB -2.425 30.110 32.500 0.059 0.000 1.251 325 K HN 0.491 nan 8.250 nan 0.000 0.443 326 T N -1.468 113.135 114.554 0.082 0.000 2.948 326 T HA 0.776 5.140 4.350 0.023 0.000 0.285 326 T C 0.155 174.911 174.700 0.093 0.000 1.019 326 T CA -1.032 61.110 62.100 0.070 0.000 1.013 326 T CB 1.963 70.861 68.868 0.050 0.000 1.117 326 T HN 0.169 nan 8.240 nan 0.000 0.533 327 I N 0.790 121.345 120.570 -0.026 0.000 2.530 327 I HA 0.509 4.693 4.170 0.023 0.000 0.297 327 I C -0.022 176.054 176.117 -0.069 0.000 1.011 327 I CA -0.953 60.310 61.300 -0.061 0.000 1.107 327 I CB 2.085 39.884 38.000 -0.336 0.000 1.285 327 I HN 0.556 nan 8.210 nan 0.000 0.436 328 K N 6.007 126.428 120.400 0.034 0.000 2.371 328 K HA 0.689 5.023 4.320 0.023 0.000 0.251 328 K C -1.442 175.066 176.600 -0.153 0.000 0.934 328 K CA -0.710 55.453 56.287 -0.206 0.000 0.798 328 K CB 2.643 34.866 32.500 -0.462 0.000 1.204 328 K HN 0.416 nan 8.250 nan 0.000 0.427 329 L N 2.568 123.649 121.223 -0.236 0.000 2.313 329 L HA 0.515 4.869 4.340 0.023 0.000 0.283 329 L C -1.313 175.477 176.870 -0.135 0.000 1.013 329 L CA -0.753 54.104 54.840 0.029 0.000 0.816 329 L CB 0.774 42.974 42.059 0.235 0.000 1.236 329 L HN 0.507 nan 8.230 nan 0.000 0.419 330 W N 3.043 124.453 121.300 0.184 0.000 2.761 330 W HA 0.639 5.312 4.660 0.022 0.000 0.340 330 W C -0.483 176.240 176.519 0.340 0.000 1.072 330 W CA -0.695 56.773 57.345 0.205 0.000 1.215 330 W CB 1.475 31.055 29.460 0.200 0.000 1.420 330 W HN 0.166 nan 8.180 nan 0.000 0.519 331 K N 1.472 122.133 120.400 0.434 0.000 2.422 331 K HA 0.666 5.000 4.320 0.023 0.000 0.251 331 K C -0.888 175.644 176.600 -0.113 0.000 0.933 331 K CA -0.985 55.425 56.287 0.205 0.000 0.798 331 K CB 2.595 35.160 32.500 0.107 0.000 1.238 331 K HN 0.333 nan 8.250 nan 0.000 0.428 332 S N 0.608 116.017 115.700 -0.484 0.000 2.566 332 S HA 0.216 4.700 4.470 0.023 0.000 0.298 332 S C -0.034 174.405 174.600 -0.267 0.000 1.083 332 S CA -0.691 57.141 58.200 -0.615 0.000 0.978 332 S CB 1.051 63.433 63.200 -1.364 0.000 1.073 332 S HN 0.558 nan 8.310 nan 0.000 0.491 333 D N 1.206 121.506 120.400 -0.167 0.000 2.348 333 D HA 0.103 4.757 4.640 0.023 0.000 0.216 333 D C 0.887 177.164 176.300 -0.038 0.000 0.970 333 D CA 0.696 54.649 54.000 -0.078 0.000 0.889 333 D CB -0.372 40.397 40.800 -0.052 0.000 0.912 333 D HN 0.624 nan 8.370 nan 0.000 0.524 334 C N 0.000 119.283 119.300 -0.029 0.000 2.653 334 C HA 0.000 4.474 4.460 0.023 0.000 0.325 334 C CA 0.000 59.063 59.018 0.075 0.000 1.963 334 C CB 0.000 27.801 27.740 0.101 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568