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 1ufo_1_D DATA FIRST_RESID 2 DATA SEQUENCE RVRTERLTLA GLSVLARIPE APKALLLALH GLQGSKEHIL ALLPGYAERG DATA SEQUENCE FLLLAFDAPR HGEREGPPPS SKSPRYVEEV YRVALGFKEE ARRVAEEAER DATA SEQUENCE RFGLPLFLAG GSLGAFVAHL LLAEGFRPRG VLAFIGSGFP XKLPQGQVVE DATA SEQUENCE DPGVLALYQA PPATRGEAYG GVPLLHLHGS RDHIVPLARX EKTLEALRPH DATA SEQUENCE YPEGRLARFV EEGAGHTLTP LXARVGLAFL EHWLEAR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.312 176.300 0.020 0.000 0.893 2 R CA 0.000 56.111 56.100 0.018 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 V N 2.655 122.583 119.914 0.023 0.000 2.694 3 V HA 0.047 4.167 4.120 -0.000 0.000 0.306 3 V C 1.266 177.375 176.094 0.025 0.000 1.054 3 V CA 0.250 62.565 62.300 0.026 0.000 1.161 3 V CB 0.188 32.031 31.823 0.032 0.000 0.916 3 V HN 0.485 nan 8.190 nan 0.000 0.490 4 R N 2.508 123.024 120.500 0.026 0.000 2.484 4 R HA 0.181 4.521 4.340 -0.000 0.000 0.293 4 R C 0.081 176.400 176.300 0.031 0.000 1.023 4 R CA 0.248 56.366 56.100 0.029 0.000 1.037 4 R CB 0.382 30.702 30.300 0.033 0.000 0.951 4 R HN 0.863 nan 8.270 nan 0.000 0.418 5 T N 3.936 118.509 114.554 0.031 0.000 2.786 5 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 5 T C -1.140 173.584 174.700 0.039 0.000 0.992 5 T CA -0.610 61.510 62.100 0.034 0.000 0.954 5 T CB 0.678 69.563 68.868 0.028 0.000 0.934 5 T HN 0.815 nan 8.240 nan 0.000 0.440 6 E N 3.064 123.293 120.200 0.049 0.000 2.430 6 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 6 E C -1.353 175.286 176.600 0.065 0.000 1.003 6 E CA -1.319 55.113 56.400 0.054 0.000 0.801 6 E CB 1.261 30.995 29.700 0.057 0.000 1.313 6 E HN 0.341 nan 8.360 nan 0.000 0.459 7 R N 1.558 122.095 120.500 0.061 0.000 2.229 7 R HA 0.455 4.795 4.340 -0.000 0.000 0.332 7 R C -0.947 175.395 176.300 0.070 0.000 0.989 7 R CA -0.270 55.870 56.100 0.067 0.000 0.842 7 R CB 0.421 30.755 30.300 0.057 0.000 1.119 7 R HN 0.560 nan 8.270 nan 0.000 0.456 8 L N 1.566 122.841 121.223 0.086 0.000 2.376 8 L HA 0.610 4.950 4.340 -0.000 0.000 0.267 8 L C 0.039 176.946 176.870 0.061 0.000 1.035 8 L CA -1.073 53.817 54.840 0.083 0.000 0.800 8 L CB 1.891 44.025 42.059 0.126 0.000 1.290 8 L HN 0.461 nan 8.230 nan 0.000 0.462 9 T N 2.445 117.023 114.554 0.040 0.000 2.809 9 T HA 0.653 5.003 4.350 -0.000 0.000 0.296 9 T C -0.586 174.111 174.700 -0.005 0.000 1.015 9 T CA -0.271 61.837 62.100 0.013 0.000 0.954 9 T CB 0.385 69.255 68.868 0.004 0.000 0.950 9 T HN 0.243 nan 8.240 nan 0.000 0.450 10 L N 2.116 123.323 121.223 -0.027 0.000 2.436 10 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 10 L C 0.632 177.438 176.870 -0.108 0.000 0.974 10 L CA -1.285 53.525 54.840 -0.051 0.000 0.826 10 L CB 1.741 43.784 42.059 -0.027 0.000 1.291 10 L HN 0.771 nan 8.230 nan 0.000 0.406 11 A N 2.410 125.172 122.820 -0.097 0.000 2.783 11 A HA -0.054 4.266 4.320 -0.000 0.000 0.292 11 A C 1.327 178.844 177.584 -0.112 0.000 1.495 11 A CA 1.287 53.256 52.037 -0.114 0.000 0.787 11 A CB -1.902 17.002 19.000 -0.161 0.000 1.017 11 A HN 1.920 nan 8.150 nan 0.000 0.516 12 G N -3.289 105.464 108.800 -0.078 0.000 2.162 12 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.260 12 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.260 12 G C 0.031 174.898 174.900 -0.054 0.000 0.976 12 G CA 0.788 45.854 45.100 -0.056 0.000 0.655 12 G HN 1.548 nan 8.290 nan 0.000 0.533 13 L N -0.019 121.153 121.223 -0.085 0.000 2.354 13 L HA 0.730 5.070 4.340 -0.000 0.000 0.264 13 L C 0.554 177.417 176.870 -0.012 0.000 1.008 13 L CA -0.948 53.855 54.840 -0.062 0.000 0.819 13 L CB 2.199 44.136 42.059 -0.204 0.000 1.339 13 L HN 0.086 nan 8.230 nan 0.000 0.420 14 S N 0.986 116.715 115.700 0.049 0.000 2.448 14 S HA 0.458 4.928 4.470 -0.000 0.000 0.279 14 S C -0.556 174.118 174.600 0.124 0.000 1.195 14 S CA -0.494 57.749 58.200 0.073 0.000 1.051 14 S CB 0.210 63.457 63.200 0.077 0.000 0.948 14 S HN 0.304 nan 8.310 nan 0.000 0.493 15 V N 6.949 126.931 119.914 0.113 0.000 2.384 15 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 15 V C -0.040 176.141 176.094 0.145 0.000 1.020 15 V CA -0.933 61.467 62.300 0.167 0.000 0.850 15 V CB 1.299 33.206 31.823 0.140 0.000 0.987 15 V HN 0.800 nan 8.190 nan 0.000 0.436 16 L N 5.555 126.869 121.223 0.152 0.000 2.360 16 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 16 L C 0.345 177.275 176.870 0.100 0.000 1.121 16 L CA 0.467 55.372 54.840 0.108 0.000 0.845 16 L CB 0.576 42.691 42.059 0.094 0.000 1.143 16 L HN 0.781 nan 8.230 nan 0.000 0.452 17 A N 6.293 129.161 122.820 0.080 0.000 2.355 17 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 17 A C -0.537 177.070 177.584 0.039 0.000 1.094 17 A CA -0.772 51.300 52.037 0.060 0.000 0.764 17 A CB 0.964 20.007 19.000 0.070 0.000 1.230 17 A HN 0.739 nan 8.150 nan 0.000 0.448 18 R N 2.026 122.541 120.500 0.025 0.000 2.337 18 R HA 0.485 4.825 4.340 -0.000 0.000 0.319 18 R C -1.329 174.978 176.300 0.012 0.000 0.954 18 R CA -0.212 55.903 56.100 0.025 0.000 0.840 18 R CB 1.364 31.682 30.300 0.030 0.000 1.164 18 R HN 0.677 nan 8.270 nan 0.000 0.472 19 I N 4.993 125.568 120.570 0.009 0.000 2.328 19 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 19 I C -2.129 173.993 176.117 0.007 0.000 1.012 19 I CA -2.458 58.837 61.300 -0.009 0.000 1.195 19 I CB 1.529 39.532 38.000 0.004 0.000 1.350 19 I HN 0.205 nan 8.210 nan 0.000 0.464 20 P HA 0.097 nan 4.420 nan 0.000 0.274 20 P C 0.547 177.850 177.300 0.006 0.000 1.237 20 P CA -0.245 62.861 63.100 0.009 0.000 0.793 20 P CB 1.107 32.809 31.700 0.002 0.000 0.977 21 E N 1.793 121.998 120.200 0.009 0.000 2.110 21 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 21 E C 0.299 176.903 176.600 0.006 0.000 0.988 21 E CA 1.237 57.644 56.400 0.011 0.000 0.804 21 E CB -0.294 29.411 29.700 0.010 0.000 0.745 21 E HN 0.456 nan 8.360 nan 0.000 0.458 22 A N 1.371 124.187 122.820 -0.006 0.000 3.105 22 A HA 0.361 4.681 4.320 -0.000 0.000 0.336 22 A C -2.532 175.032 177.584 -0.034 0.000 1.042 22 A CA -1.385 50.645 52.037 -0.013 0.000 0.851 22 A CB 0.136 19.126 19.000 -0.016 0.000 1.068 22 A HN 0.102 nan 8.150 nan 0.000 0.477 23 P HA 0.091 nan 4.420 nan 0.000 0.266 23 P C 0.289 177.534 177.300 -0.092 0.000 1.195 23 P CA 0.099 63.157 63.100 -0.071 0.000 0.768 23 P CB 0.920 32.580 31.700 -0.067 0.000 0.838 24 K N 1.297 121.593 120.400 -0.174 0.000 2.360 24 K HA 0.571 4.891 4.320 -0.000 0.000 0.196 24 K C 0.323 176.824 176.600 -0.164 0.000 1.049 24 K CA -0.278 55.902 56.287 -0.178 0.000 1.049 24 K CB 0.671 33.025 32.500 -0.242 0.000 0.881 24 K HN 0.455 nan 8.250 nan 0.000 0.542 25 A N 0.878 123.589 122.820 -0.183 0.000 2.566 25 A HA 0.582 4.902 4.320 -0.000 0.000 0.290 25 A C -2.278 175.370 177.584 0.106 0.000 1.071 25 A CA -0.857 51.188 52.037 0.014 0.000 0.658 25 A CB 1.018 20.091 19.000 0.121 0.000 1.285 25 A HN 0.163 nan 8.150 nan 0.000 0.427 26 L N 0.307 121.687 121.223 0.260 0.000 2.346 26 L HA 0.858 5.198 4.340 -0.000 0.000 0.274 26 L C -1.560 175.553 176.870 0.406 0.000 1.007 26 L CA -0.962 54.012 54.840 0.223 0.000 0.818 26 L CB 1.738 43.868 42.059 0.119 0.000 1.284 26 L HN 0.796 nan 8.230 nan 0.000 0.424 27 L N 5.290 126.713 121.223 0.334 0.000 2.372 27 L HA 0.516 4.856 4.340 -0.000 0.000 0.274 27 L C -1.477 175.509 176.870 0.193 0.000 0.988 27 L CA -0.396 54.633 54.840 0.314 0.000 0.833 27 L CB 1.667 43.885 42.059 0.263 0.000 1.236 27 L HN 0.580 nan 8.230 nan 0.000 0.410 28 L N 5.491 126.824 121.223 0.184 0.000 2.265 28 L HA 0.842 5.181 4.340 -0.000 0.000 0.288 28 L C -0.278 176.642 176.870 0.083 0.000 1.058 28 L CA 0.068 54.991 54.840 0.138 0.000 0.809 28 L CB 1.005 43.151 42.059 0.145 0.000 1.179 28 L HN 0.775 nan 8.230 nan 0.000 0.429 29 A N 6.600 129.448 122.820 0.047 0.000 2.318 29 A HA 0.732 5.052 4.320 -0.000 0.000 0.324 29 A C -1.060 176.488 177.584 -0.059 0.000 1.170 29 A CA -0.578 51.454 52.037 -0.007 0.000 0.810 29 A CB 0.630 19.608 19.000 -0.035 0.000 1.198 29 A HN 0.731 nan 8.150 nan 0.000 0.484 30 L N 3.953 125.107 121.223 -0.114 0.000 2.316 30 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 30 L C 0.238 177.089 176.870 -0.032 0.000 1.006 30 L CA -0.945 53.750 54.840 -0.241 0.000 0.836 30 L CB 1.180 42.914 42.059 -0.540 0.000 1.221 30 L HN 1.041 nan 8.230 nan 0.000 0.418 31 H N 1.352 120.503 119.070 0.135 0.000 2.639 31 H HA 0.588 5.144 4.556 -0.000 0.000 0.373 31 H C 0.390 175.788 175.328 0.116 0.000 1.372 31 H CA -0.191 55.905 56.048 0.079 0.000 1.448 31 H CB 0.567 30.348 29.762 0.032 0.000 1.544 31 H HN 0.521 nan 8.280 nan 0.000 0.615 32 G N -0.357 108.628 108.800 0.309 0.000 2.557 32 G HA2 0.374 4.334 3.960 -0.000 0.000 0.302 32 G HA3 0.374 4.334 3.960 -0.000 0.000 0.302 32 G C -0.799 174.256 174.900 0.258 0.000 1.311 32 G CA -0.941 44.298 45.100 0.232 0.000 1.030 32 G HN 0.716 nan 8.290 nan 0.000 0.509 33 L N 0.066 121.413 121.223 0.207 0.000 2.485 33 L HA 0.154 4.494 4.340 -0.000 0.000 0.275 33 L C 1.040 178.084 176.870 0.291 0.000 1.207 33 L CA 0.766 55.767 54.840 0.269 0.000 0.855 33 L CB 0.510 42.683 42.059 0.190 0.000 1.114 33 L HN 0.715 nan 8.230 nan 0.000 0.485 34 Q N 1.252 121.287 119.800 0.391 0.000 2.362 34 Q HA -0.177 4.163 4.340 -0.000 0.000 0.220 34 Q C 0.337 176.376 176.000 0.065 0.000 0.713 34 Q CA 1.329 57.223 55.803 0.151 0.000 1.345 34 Q CB -2.469 26.305 28.738 0.059 0.000 1.570 34 Q HN 0.973 nan 8.270 nan 0.000 0.701 35 G N 0.016 108.880 108.800 0.107 0.000 2.606 35 G HA2 0.733 4.693 3.960 -0.000 0.000 0.262 35 G HA3 0.733 4.693 3.960 -0.000 0.000 0.262 35 G C -0.072 174.484 174.900 -0.574 0.000 1.394 35 G CA 0.438 45.450 45.100 -0.148 0.000 1.044 35 G HN 0.631 nan 8.290 nan 0.000 0.553 36 S N -2.379 112.902 115.700 -0.698 0.000 2.636 36 S HA 0.316 4.786 4.470 -0.000 0.000 0.268 36 S C 0.741 175.165 174.600 -0.292 0.000 1.159 36 S CA 0.066 57.848 58.200 -0.697 0.000 0.815 36 S CB 1.640 64.688 63.200 -0.254 0.000 1.130 36 S HN 0.908 nan 8.310 nan 0.000 0.471 37 K N 0.442 120.797 120.400 -0.076 0.000 2.097 37 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 37 K C 1.124 177.745 176.600 0.035 0.000 1.050 37 K CA 1.799 58.130 56.287 0.074 0.000 0.938 37 K CB -0.459 32.117 32.500 0.127 0.000 0.718 37 K HN 0.549 nan 8.250 nan 0.000 0.442 38 E N 0.712 120.922 120.200 0.016 0.000 2.072 38 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 38 E C 2.081 178.697 176.600 0.027 0.000 0.985 38 E CA 1.275 57.686 56.400 0.018 0.000 0.801 38 E CB -0.363 29.346 29.700 0.015 0.000 0.750 38 E HN 0.466 nan 8.360 nan 0.000 0.452 39 H N -0.071 118.948 119.070 -0.084 0.000 2.290 39 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 39 H C 2.159 177.430 175.328 -0.094 0.000 1.087 39 H CA 1.549 57.543 56.048 -0.090 0.000 1.291 39 H CB -0.022 29.676 29.762 -0.107 0.000 1.369 39 H HN 0.192 nan 8.280 nan 0.000 0.492 40 I N 1.155 121.661 120.570 -0.107 0.000 2.315 40 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 40 I C 2.362 178.342 176.117 -0.228 0.000 1.117 40 I CA 0.946 62.120 61.300 -0.210 0.000 1.404 40 I CB -0.390 37.583 38.000 -0.045 0.000 1.071 40 I HN 0.272 nan 8.210 nan 0.000 0.419 41 L N 0.034 121.177 121.223 -0.135 0.000 2.141 41 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 41 L C 2.558 179.324 176.870 -0.173 0.000 1.094 41 L CA 1.104 55.855 54.840 -0.147 0.000 0.763 41 L CB -0.941 41.078 42.059 -0.067 0.000 0.908 41 L HN 0.292 nan 8.230 nan 0.000 0.437 42 A N 0.059 122.789 122.820 -0.150 0.000 2.067 42 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 42 A C 2.080 179.547 177.584 -0.196 0.000 1.158 42 A CA 1.015 52.971 52.037 -0.134 0.000 0.661 42 A CB -0.463 18.489 19.000 -0.080 0.000 0.801 42 A HN 0.409 nan 8.150 nan 0.000 0.452 43 L N -0.780 120.261 121.223 -0.304 0.000 2.599 43 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 43 L C 0.159 176.789 176.870 -0.400 0.000 1.141 43 L CA 0.167 54.790 54.840 -0.363 0.000 0.877 43 L CB -0.086 41.677 42.059 -0.493 0.000 1.009 43 L HN 0.275 nan 8.230 nan 0.000 0.447 44 L N 1.652 122.629 121.223 -0.411 0.000 2.935 44 L HA 0.309 4.649 4.340 -0.000 0.000 0.243 44 L C -2.151 174.557 176.870 -0.271 0.000 1.313 44 L CA -1.566 52.909 54.840 -0.609 0.000 0.969 44 L CB 0.075 41.513 42.059 -1.035 0.000 1.320 44 L HN -0.088 nan 8.230 nan 0.000 0.511 45 P HA 0.062 nan 4.420 nan 0.000 0.268 45 P C 0.984 178.388 177.300 0.174 0.000 1.205 45 P CA 0.946 64.065 63.100 0.031 0.000 0.771 45 P CB 1.379 33.084 31.700 0.008 0.000 0.858 46 G N 1.729 110.615 108.800 0.144 0.000 2.234 46 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 46 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 46 G C 0.874 175.901 174.900 0.211 0.000 0.987 46 G CA 0.391 45.578 45.100 0.146 0.000 0.625 46 G HN 0.540 nan 8.290 nan 0.000 0.532 47 Y N 0.523 120.828 120.300 0.010 0.000 2.184 47 Y HA 0.138 4.688 4.550 -0.000 0.000 0.290 47 Y C 3.236 179.240 175.900 0.174 0.000 1.129 47 Y CA 1.467 59.597 58.100 0.051 0.000 1.144 47 Y CB -0.223 38.198 38.460 -0.065 0.000 0.995 47 Y HN 0.394 nan 8.280 nan 0.000 0.513 48 A N 0.247 123.235 122.820 0.280 0.000 1.969 48 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 48 A C 1.725 179.389 177.584 0.134 0.000 1.169 48 A CA 1.597 53.751 52.037 0.194 0.000 0.635 48 A CB -0.457 18.613 19.000 0.116 0.000 0.810 48 A HN 0.385 nan 8.150 nan 0.000 0.445 49 E N -0.291 119.980 120.200 0.119 0.000 2.338 49 E HA -0.039 4.311 4.350 -0.000 0.000 0.197 49 E C 1.714 178.354 176.600 0.066 0.000 1.007 49 E CA 0.514 56.958 56.400 0.074 0.000 0.849 49 E CB 0.007 29.743 29.700 0.061 0.000 0.774 49 E HN 0.333 nan 8.360 nan 0.000 0.506 50 R N -0.839 119.724 120.500 0.105 0.000 2.334 50 R HA 0.236 4.576 4.340 -0.000 0.000 0.216 50 R C 0.769 177.078 176.300 0.016 0.000 0.905 50 R CA 0.690 56.836 56.100 0.078 0.000 1.064 50 R CB 0.881 31.254 30.300 0.122 0.000 1.046 50 R HN 0.271 nan 8.270 nan 0.000 0.508 51 G N 0.552 109.363 108.800 0.018 0.000 2.168 51 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.197 51 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.197 51 G C -0.183 174.597 174.900 -0.200 0.000 0.997 51 G CA -0.628 44.405 45.100 -0.111 0.000 0.658 51 G HN 0.165 nan 8.290 nan 0.000 0.513 52 F N 0.604 120.569 119.950 0.025 0.000 2.404 52 F HA 0.600 5.127 4.527 -0.000 0.000 0.345 52 F C 0.826 176.643 175.800 0.028 0.000 1.110 52 F CA -0.799 57.230 58.000 0.048 0.000 1.130 52 F CB 1.503 40.563 39.000 0.100 0.000 1.129 52 F HN 0.059 nan 8.300 nan 0.000 0.500 53 L N 5.703 126.991 121.223 0.109 0.000 2.283 53 L HA 0.362 4.701 4.340 -0.000 0.000 0.287 53 L C -0.924 175.974 176.870 0.047 0.000 1.073 53 L CA -0.294 54.540 54.840 -0.011 0.000 0.822 53 L CB 0.059 41.996 42.059 -0.204 0.000 1.186 53 L HN 0.508 nan 8.230 nan 0.000 0.436 54 L N 6.403 127.660 121.223 0.058 0.000 2.292 54 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 54 L C -0.463 176.433 176.870 0.043 0.000 1.065 54 L CA -0.418 54.462 54.840 0.068 0.000 0.806 54 L CB 1.209 43.296 42.059 0.047 0.000 1.175 54 L HN 0.558 nan 8.230 nan 0.000 0.431 55 L N 3.137 124.404 121.223 0.073 0.000 2.381 55 L HA 0.898 5.238 4.340 -0.000 0.000 0.268 55 L C -0.369 176.585 176.870 0.140 0.000 0.997 55 L CA -0.530 54.376 54.840 0.110 0.000 0.818 55 L CB 2.073 44.215 42.059 0.138 0.000 1.310 55 L HN 0.749 nan 8.230 nan 0.000 0.416 56 A N 2.659 125.584 122.820 0.176 0.000 2.520 56 A HA 0.861 5.181 4.320 -0.000 0.000 0.298 56 A C -1.385 176.387 177.584 0.314 0.000 1.051 56 A CA -0.423 51.728 52.037 0.191 0.000 0.690 56 A CB 1.632 20.696 19.000 0.106 0.000 1.281 56 A HN 0.617 nan 8.150 nan 0.000 0.402 57 F N -0.134 119.933 119.950 0.195 0.000 2.603 57 F HA 0.772 5.299 4.527 -0.000 0.000 0.317 57 F C -0.884 175.083 175.800 0.278 0.000 1.066 57 F CA -1.101 57.017 58.000 0.198 0.000 0.941 57 F CB 1.203 40.302 39.000 0.165 0.000 1.291 57 F HN 0.362 nan 8.300 nan 0.000 0.472 58 D N 2.113 122.694 120.400 0.302 0.000 2.304 58 D HA 0.434 5.074 4.640 -0.000 0.000 0.250 58 D C 0.162 176.465 176.300 0.004 0.000 1.107 58 D CA 0.229 54.337 54.000 0.180 0.000 0.885 58 D CB 1.819 42.704 40.800 0.142 0.000 1.192 58 D HN 0.900 nan 8.370 nan 0.000 0.436 59 A N 3.686 126.245 122.820 -0.435 0.000 2.346 59 A HA 0.398 4.718 4.320 -0.000 0.000 0.252 59 A C -2.187 175.259 177.584 -0.230 0.000 1.089 59 A CA -1.033 50.388 52.037 -1.027 0.000 0.797 59 A CB -0.245 17.559 19.000 -1.993 0.000 1.047 59 A HN 0.331 nan 8.150 nan 0.000 0.494 60 P HA 0.094 nan 4.420 nan 0.000 0.265 60 P C -0.006 177.391 177.300 0.162 0.000 1.187 60 P CA 0.598 63.734 63.100 0.059 0.000 0.766 60 P CB 0.221 31.959 31.700 0.063 0.000 0.820 61 R N -1.332 119.227 120.500 0.098 0.000 3.989 61 R HA -0.218 4.122 4.340 -0.000 0.000 0.377 61 R C -0.178 176.069 176.300 -0.088 0.000 1.158 61 R CA 0.953 57.060 56.100 0.012 0.000 1.035 61 R CB -2.390 27.886 30.300 -0.039 0.000 1.557 61 R HN 0.695 nan 8.270 nan 0.000 0.551 62 H N -1.379 117.664 119.070 -0.045 0.000 2.771 62 H HA 0.580 5.135 4.556 -0.000 0.000 0.367 62 H C 1.250 176.536 175.328 -0.070 0.000 1.172 62 H CA 0.399 56.409 56.048 -0.064 0.000 1.186 62 H CB 1.563 31.295 29.762 -0.049 0.000 1.790 62 H HN 0.164 nan 8.280 nan 0.000 0.556 63 G N 0.915 109.723 108.800 0.014 0.000 2.634 63 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.318 63 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.318 63 G C 0.934 175.830 174.900 -0.006 0.000 1.207 63 G CA 0.856 45.940 45.100 -0.027 0.000 0.987 63 G HN 0.699 nan 8.290 nan 0.000 0.547 64 E N 1.287 121.497 120.200 0.016 0.000 2.478 64 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 64 E C 1.440 178.057 176.600 0.028 0.000 1.045 64 E CA -0.070 56.342 56.400 0.020 0.000 0.868 64 E CB 0.157 29.876 29.700 0.031 0.000 0.885 64 E HN 0.392 nan 8.360 nan 0.000 0.505 65 R N 1.593 122.117 120.500 0.041 0.000 2.615 65 R HA 0.115 4.455 4.340 -0.000 0.000 0.270 65 R C 0.343 176.654 176.300 0.019 0.000 1.081 65 R CA -0.302 55.824 56.100 0.043 0.000 1.154 65 R CB 0.544 30.886 30.300 0.070 0.000 1.063 65 R HN 0.065 nan 8.270 nan 0.000 0.519 66 E N 0.902 121.113 120.200 0.017 0.000 2.498 66 E HA -0.015 4.335 4.350 -0.000 0.000 0.252 66 E C -0.306 176.290 176.600 -0.008 0.000 1.025 66 E CA 0.019 56.422 56.400 0.004 0.000 0.938 66 E CB 0.414 30.119 29.700 0.009 0.000 0.947 66 E HN 0.690 nan 8.360 nan 0.000 0.478 67 G N 4.951 113.734 108.800 -0.027 0.000 3.286 67 G HA2 0.405 4.365 3.960 -0.000 0.000 0.166 67 G HA3 0.405 4.365 3.960 -0.000 0.000 0.166 67 G C -2.174 172.699 174.900 -0.046 0.000 1.155 67 G CA -0.577 44.490 45.100 -0.055 0.000 0.871 67 G HN 0.601 nan 8.290 nan 0.000 0.637 68 P HA 0.376 nan 4.420 nan 0.000 0.274 68 P C -2.691 174.529 177.300 -0.134 0.000 1.256 68 P CA -0.892 62.153 63.100 -0.091 0.000 0.795 68 P CB 0.854 32.514 31.700 -0.067 0.000 1.038 69 P HA 0.213 nan 4.420 nan 0.000 0.274 69 P C -2.327 174.896 177.300 -0.128 0.000 1.260 69 P CA -0.973 61.934 63.100 -0.322 0.000 0.793 69 P CB -1.289 30.101 31.700 -0.518 0.000 1.048 70 P HA 0.014 nan 4.420 nan 0.000 0.266 70 P C -0.403 176.986 177.300 0.147 0.000 1.193 70 P CA 0.591 63.720 63.100 0.047 0.000 0.770 70 P CB 0.273 31.968 31.700 -0.007 0.000 0.836 71 S N 0.879 116.688 115.700 0.182 0.000 2.482 71 S HA 0.287 4.757 4.470 -0.000 0.000 0.303 71 S C 1.128 175.722 174.600 -0.010 0.000 1.091 71 S CA -0.316 57.935 58.200 0.086 0.000 1.057 71 S CB 0.485 63.692 63.200 0.011 0.000 1.031 71 S HN 0.388 nan 8.310 nan 0.000 0.485 72 S N 4.076 119.564 115.700 -0.353 0.000 2.547 72 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 72 S C 1.073 175.406 174.600 -0.444 0.000 0.980 72 S CA 0.467 58.101 58.200 -0.942 0.000 0.941 72 S CB -0.374 62.352 63.200 -0.790 0.000 0.763 72 S HN 0.794 nan 8.310 nan 0.000 0.532 73 K N 1.516 121.792 120.400 -0.206 0.000 2.400 73 K HA 0.186 4.506 4.320 -0.000 0.000 0.194 73 K C 0.839 177.404 176.600 -0.058 0.000 1.033 73 K CA 0.150 56.368 56.287 -0.116 0.000 1.021 73 K CB 0.066 32.523 32.500 -0.073 0.000 0.808 73 K HN 0.320 nan 8.250 nan 0.000 0.505 74 S N 2.330 118.019 115.700 -0.018 0.000 2.549 74 S HA 0.074 4.544 4.470 -0.000 0.000 0.283 74 S C -1.383 173.253 174.600 0.059 0.000 1.320 74 S CA -1.502 56.727 58.200 0.047 0.000 1.058 74 S CB 0.718 63.987 63.200 0.115 0.000 0.882 74 S HN 0.032 nan 8.310 nan 0.000 0.498 75 P HA -0.024 nan 4.420 nan 0.000 0.225 75 P C 0.181 177.520 177.300 0.064 0.000 1.148 75 P CA 0.773 63.898 63.100 0.040 0.000 0.779 75 P CB 0.174 31.889 31.700 0.024 0.000 0.780 76 R N -1.229 119.323 120.500 0.086 0.000 2.776 76 R HA 0.141 4.481 4.340 -0.000 0.000 0.391 76 R C 0.966 177.343 176.300 0.128 0.000 1.116 76 R CA -0.691 55.462 56.100 0.088 0.000 1.056 76 R CB -0.893 29.441 30.300 0.056 0.000 1.369 76 R HN 0.122 nan 8.270 nan 0.000 0.590 77 Y N 1.000 121.308 120.300 0.012 0.000 2.114 77 Y HA -0.311 4.239 4.550 -0.000 0.000 0.282 77 Y C 1.823 177.736 175.900 0.021 0.000 1.165 77 Y CA 1.887 59.992 58.100 0.008 0.000 1.148 77 Y CB -0.050 38.412 38.460 0.003 0.000 0.972 77 Y HN -0.088 nan 8.280 nan 0.000 0.504 78 V N 0.604 120.526 119.914 0.013 0.000 2.358 78 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 78 V C 2.239 178.357 176.094 0.039 0.000 1.047 78 V CA 2.242 64.526 62.300 -0.025 0.000 1.035 78 V CB -0.646 31.263 31.823 0.143 0.000 0.658 78 V HN 0.421 nan 8.190 nan 0.000 0.452 79 E N -0.026 120.212 120.200 0.063 0.000 2.058 79 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 79 E C 2.261 178.883 176.600 0.036 0.000 0.997 79 E CA 1.634 58.084 56.400 0.084 0.000 0.801 79 E CB -0.172 29.566 29.700 0.064 0.000 0.746 79 E HN 0.686 nan 8.360 nan 0.000 0.450 80 E N 0.349 120.537 120.200 -0.020 0.000 2.110 80 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 80 E C 2.253 178.780 176.600 -0.122 0.000 0.988 80 E CA 0.985 57.361 56.400 -0.040 0.000 0.804 80 E CB 0.025 29.712 29.700 -0.021 0.000 0.745 80 E HN 0.075 nan 8.360 nan 0.000 0.458 81 V N 0.398 120.127 119.914 -0.307 0.000 2.295 81 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 81 V C 1.734 177.564 176.094 -0.439 0.000 1.049 81 V CA 1.760 63.779 62.300 -0.469 0.000 1.024 81 V CB -0.483 30.831 31.823 -0.848 0.000 0.648 81 V HN 0.302 nan 8.190 nan 0.000 0.447 82 Y N -0.513 119.770 120.300 -0.028 0.000 2.519 82 Y HA 0.003 4.553 4.550 -0.000 0.000 0.287 82 Y C 2.563 178.514 175.900 0.084 0.000 1.128 82 Y CA 0.919 59.049 58.100 0.050 0.000 1.282 82 Y CB -0.117 38.385 38.460 0.070 0.000 1.027 82 Y HN 0.084 nan 8.280 nan 0.000 0.551 83 R N -0.021 120.556 120.500 0.129 0.000 2.075 83 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 83 R C 1.931 178.290 176.300 0.099 0.000 1.126 83 R CA 1.410 57.577 56.100 0.112 0.000 0.963 83 R CB -0.453 29.891 30.300 0.074 0.000 0.858 83 R HN 0.164 nan 8.270 nan 0.000 0.435 84 V N 1.061 121.010 119.914 0.058 0.000 2.287 84 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 84 V C 2.456 178.616 176.094 0.111 0.000 1.053 84 V CA 2.007 64.342 62.300 0.059 0.000 1.027 84 V CB -0.738 31.111 31.823 0.043 0.000 0.646 84 V HN 0.574 nan 8.190 nan 0.000 0.447 85 A N -0.410 122.496 122.820 0.144 0.000 1.908 85 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 85 A C 2.204 179.953 177.584 0.275 0.000 1.181 85 A CA 1.887 54.092 52.037 0.279 0.000 0.627 85 A CB -0.538 18.713 19.000 0.419 0.000 0.818 85 A HN 0.519 nan 8.150 nan 0.000 0.445 86 L N -0.920 120.445 121.223 0.236 0.000 2.056 86 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 86 L C 2.820 179.782 176.870 0.153 0.000 1.078 86 L CA 1.077 56.023 54.840 0.177 0.000 0.749 86 L CB -0.744 41.407 42.059 0.154 0.000 0.901 86 L HN 0.492 nan 8.230 nan 0.000 0.433 87 G N -0.908 107.989 108.800 0.162 0.000 2.408 87 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 87 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 87 G C 1.621 176.673 174.900 0.252 0.000 1.150 87 G CA 0.237 45.434 45.100 0.162 0.000 0.776 87 G HN 0.313 nan 8.290 nan 0.000 0.542 88 F N 1.033 121.026 119.950 0.072 0.000 2.134 88 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 88 F C 2.753 178.603 175.800 0.084 0.000 1.097 88 F CA 1.358 59.400 58.000 0.069 0.000 1.264 88 F CB 0.154 39.108 39.000 -0.077 0.000 1.001 88 F HN 0.078 nan 8.300 nan 0.000 0.479 89 K N 0.707 121.196 120.400 0.147 0.000 2.002 89 K HA -0.259 4.061 4.320 -0.000 0.000 0.209 89 K C 2.076 178.673 176.600 -0.005 0.000 1.048 89 K CA 1.657 57.936 56.287 -0.013 0.000 0.930 89 K CB -0.500 31.991 32.500 -0.016 0.000 0.714 89 K HN 0.236 nan 8.250 nan 0.000 0.438 90 E N 1.252 121.478 120.200 0.045 0.000 2.085 90 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 90 E C 1.638 178.241 176.600 0.005 0.000 0.994 90 E CA 1.511 57.919 56.400 0.013 0.000 0.801 90 E CB 0.059 29.781 29.700 0.038 0.000 0.743 90 E HN 0.418 nan 8.360 nan 0.000 0.453 91 E N 0.031 120.281 120.200 0.083 0.000 2.047 91 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 91 E C 2.063 178.647 176.600 -0.026 0.000 0.987 91 E CA 1.005 57.428 56.400 0.038 0.000 0.799 91 E CB -0.152 29.662 29.700 0.191 0.000 0.752 91 E HN 0.307 nan 8.360 nan 0.000 0.449 92 A N 1.348 124.258 122.820 0.150 0.000 1.933 92 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 92 A C 2.092 179.566 177.584 -0.183 0.000 1.175 92 A CA 1.611 53.701 52.037 0.088 0.000 0.628 92 A CB -0.376 18.580 19.000 -0.074 0.000 0.814 92 A HN 0.020 nan 8.150 nan 0.000 0.444 93 R N -0.011 120.338 120.500 -0.251 0.000 2.081 93 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 93 R C 2.239 178.355 176.300 -0.308 0.000 1.131 93 R CA 1.842 57.691 56.100 -0.418 0.000 0.960 93 R CB -0.377 29.739 30.300 -0.307 0.000 0.856 93 R HN 0.546 nan 8.270 nan 0.000 0.436 94 R N -0.712 119.672 120.500 -0.192 0.000 2.090 94 R HA -0.021 4.318 4.340 -0.000 0.000 0.228 94 R C 2.198 178.410 176.300 -0.147 0.000 1.110 94 R CA 1.353 57.364 56.100 -0.147 0.000 0.973 94 R CB -0.283 29.947 30.300 -0.118 0.000 0.869 94 R HN 0.080 nan 8.270 nan 0.000 0.440 95 V N 1.133 120.934 119.914 -0.188 0.000 2.295 95 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 95 V C 2.460 178.518 176.094 -0.060 0.000 1.049 95 V CA 2.065 64.271 62.300 -0.157 0.000 1.024 95 V CB -0.705 30.962 31.823 -0.260 0.000 0.648 95 V HN 0.401 nan 8.190 nan 0.000 0.447 96 A N -0.368 122.393 122.820 -0.099 0.000 1.902 96 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 96 A C 2.159 179.769 177.584 0.043 0.000 1.181 96 A CA 1.958 53.978 52.037 -0.029 0.000 0.623 96 A CB -0.485 18.373 19.000 -0.236 0.000 0.818 96 A HN 0.640 nan 8.150 nan 0.000 0.443 97 E N -0.763 119.417 120.200 -0.033 0.000 2.106 97 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 97 E C 2.051 178.670 176.600 0.031 0.000 0.984 97 E CA 1.204 57.628 56.400 0.040 0.000 0.806 97 E CB -0.112 29.589 29.700 0.001 0.000 0.750 97 E HN 0.810 nan 8.360 nan 0.000 0.458 98 E N 0.491 120.691 120.200 0.000 0.000 2.107 98 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 98 E C 2.018 178.636 176.600 0.029 0.000 0.982 98 E CA 0.781 57.178 56.400 -0.005 0.000 0.809 98 E CB -0.000 29.680 29.700 -0.033 0.000 0.756 98 E HN 0.216 nan 8.360 nan 0.000 0.459 99 A N 1.008 123.887 122.820 0.098 0.000 1.933 99 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 99 A C 1.992 179.727 177.584 0.252 0.000 1.175 99 A CA 1.633 53.817 52.037 0.246 0.000 0.628 99 A CB -0.493 18.678 19.000 0.284 0.000 0.814 99 A HN 0.353 nan 8.150 nan 0.000 0.444 100 E N -0.569 119.732 120.200 0.169 0.000 2.150 100 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 100 E C 2.234 178.890 176.600 0.093 0.000 0.985 100 E CA 0.973 57.460 56.400 0.144 0.000 0.814 100 E CB -0.007 29.766 29.700 0.122 0.000 0.752 100 E HN 0.602 nan 8.360 nan 0.000 0.466 101 R N -0.369 120.160 120.500 0.047 0.000 2.100 101 R HA 0.021 4.361 4.340 -0.000 0.000 0.220 101 R C 2.521 178.787 176.300 -0.056 0.000 1.091 101 R CA 0.982 57.081 56.100 -0.001 0.000 0.986 101 R CB -0.141 30.150 30.300 -0.014 0.000 0.888 101 R HN 0.025 nan 8.270 nan 0.000 0.444 102 R N 0.126 120.547 120.500 -0.131 0.000 2.092 102 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 102 R C 1.152 177.204 176.300 -0.413 0.000 1.119 102 R CA 1.511 57.404 56.100 -0.346 0.000 0.970 102 R CB 0.026 29.968 30.300 -0.598 0.000 0.864 102 R HN 0.166 nan 8.270 nan 0.000 0.440 103 F N -0.747 119.217 119.950 0.023 0.000 2.678 103 F HA 0.339 4.866 4.527 -0.000 0.000 0.291 103 F C 1.428 177.240 175.800 0.020 0.000 1.123 103 F CA 0.354 58.370 58.000 0.026 0.000 1.395 103 F CB 0.541 39.565 39.000 0.039 0.000 1.121 103 F HN 0.234 nan 8.300 nan 0.000 0.592 104 G N 2.175 111.076 108.800 0.169 0.000 2.305 104 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.287 104 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.287 104 G C -0.210 174.748 174.900 0.097 0.000 1.036 104 G CA 0.125 45.285 45.100 0.100 0.000 0.887 104 G HN 0.297 nan 8.290 nan 0.000 0.505 105 L N -0.757 120.540 121.223 0.123 0.000 2.330 105 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 105 L C -1.967 174.938 176.870 0.058 0.000 1.013 105 L CA -2.647 52.243 54.840 0.083 0.000 0.816 105 L CB 1.817 43.928 42.059 0.086 0.000 1.287 105 L HN -0.165 nan 8.230 nan 0.000 0.435 106 P HA 0.088 nan 4.420 nan 0.000 0.264 106 P C -1.052 176.224 177.300 -0.040 0.000 1.193 106 P CA 0.120 63.191 63.100 -0.048 0.000 0.763 106 P CB 0.526 32.229 31.700 0.005 0.000 0.810 107 L N 4.549 125.668 121.223 -0.173 0.000 2.322 107 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 107 L C -1.030 175.682 176.870 -0.262 0.000 1.014 107 L CA -0.417 54.392 54.840 -0.052 0.000 0.815 107 L CB 0.477 42.570 42.059 0.056 0.000 1.247 107 L HN 0.194 nan 8.230 nan 0.000 0.421 108 F N 4.233 124.279 119.950 0.160 0.000 2.594 108 F HA 0.646 5.173 4.527 -0.000 0.000 0.335 108 F C -0.582 175.301 175.800 0.138 0.000 1.058 108 F CA -0.744 57.342 58.000 0.143 0.000 0.981 108 F CB 1.873 40.988 39.000 0.191 0.000 1.289 108 F HN 0.249 nan 8.300 nan 0.000 0.490 109 L N 1.472 122.879 121.223 0.307 0.000 2.381 109 L HA 0.897 5.237 4.340 -0.000 0.000 0.268 109 L C -1.173 175.779 176.870 0.136 0.000 0.997 109 L CA -0.515 54.435 54.840 0.183 0.000 0.818 109 L CB 1.686 43.824 42.059 0.131 0.000 1.310 109 L HN 0.688 nan 8.230 nan 0.000 0.416 110 A N 2.630 125.510 122.820 0.100 0.000 2.393 110 A HA 0.934 5.253 4.320 -0.000 0.000 0.306 110 A C -0.588 177.040 177.584 0.074 0.000 1.050 110 A CA 0.016 52.125 52.037 0.120 0.000 0.724 110 A CB 1.584 20.704 19.000 0.201 0.000 1.248 110 A HN 0.962 nan 8.150 nan 0.000 0.424 111 G N 0.016 108.882 108.800 0.110 0.000 2.682 111 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 111 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 111 G C -0.343 174.666 174.900 0.181 0.000 1.391 111 G CA 0.015 45.158 45.100 0.072 0.000 0.990 111 G HN 1.236 nan 8.290 nan 0.000 0.501 112 G N 0.213 109.086 108.800 0.122 0.000 2.368 112 G HA2 0.561 4.521 3.960 -0.000 0.000 0.320 112 G HA3 0.561 4.521 3.960 -0.000 0.000 0.320 112 G C 0.529 175.514 174.900 0.143 0.000 1.158 112 G CA 0.902 46.072 45.100 0.118 0.000 0.912 112 G HN 1.688 nan 8.290 nan 0.000 0.456 113 S N 1.591 117.402 115.700 0.185 0.000 4.150 113 S HA -0.346 4.124 4.470 -0.000 0.000 0.551 113 S C 1.936 176.702 174.600 0.277 0.000 1.874 113 S CA 1.646 60.010 58.200 0.273 0.000 4.241 113 S CB -1.404 61.975 63.200 0.299 0.000 0.292 113 S HN 1.309 nan 8.310 nan 0.000 0.469 114 L N 2.700 124.063 121.223 0.234 0.000 2.079 114 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 114 L C 2.469 179.495 176.870 0.260 0.000 1.081 114 L CA 2.911 57.890 54.840 0.232 0.000 0.752 114 L CB -1.295 40.837 42.059 0.122 0.000 0.896 114 L HN 0.684 nan 8.230 nan 0.000 0.433 115 G N -1.573 107.335 108.800 0.180 0.000 2.432 115 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 115 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 115 G C 1.589 176.524 174.900 0.057 0.000 1.135 115 G CA 0.671 45.802 45.100 0.053 0.000 0.767 115 G HN 0.595 nan 8.290 nan 0.000 0.550 116 A N 0.366 123.286 122.820 0.166 0.000 1.930 116 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 116 A C 2.111 179.882 177.584 0.312 0.000 1.175 116 A CA 1.355 53.508 52.037 0.193 0.000 0.627 116 A CB -0.486 18.667 19.000 0.254 0.000 0.815 116 A HN 0.368 nan 8.150 nan 0.000 0.443 117 F N 0.737 120.815 119.950 0.214 0.000 2.134 117 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 117 F C 2.201 178.092 175.800 0.151 0.000 1.097 117 F CA 1.801 59.931 58.000 0.217 0.000 1.264 117 F CB -0.285 38.845 39.000 0.217 0.000 1.001 117 F HN 0.023 nan 8.300 nan 0.000 0.479 118 V N 0.529 120.481 119.914 0.064 0.000 2.407 118 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 118 V C 2.747 178.723 176.094 -0.198 0.000 1.055 118 V CA 1.714 63.942 62.300 -0.119 0.000 1.049 118 V CB -1.565 30.162 31.823 -0.161 0.000 0.662 118 V HN 0.487 nan 8.190 nan 0.000 0.455 119 A N -1.183 121.549 122.820 -0.147 0.000 1.908 119 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 119 A C 2.141 179.570 177.584 -0.258 0.000 1.181 119 A CA 1.906 53.835 52.037 -0.179 0.000 0.627 119 A CB -0.783 18.122 19.000 -0.158 0.000 0.818 119 A HN 0.661 nan 8.150 nan 0.000 0.445 120 H N -0.347 118.589 119.070 -0.222 0.000 2.321 120 H HA -0.063 4.493 4.556 -0.000 0.000 0.300 120 H C 2.132 177.214 175.328 -0.410 0.000 1.087 120 H CA 1.809 57.696 56.048 -0.267 0.000 1.319 120 H CB -0.298 29.362 29.762 -0.170 0.000 1.379 120 H HN 0.423 nan 8.280 nan 0.000 0.501 121 L N 0.410 121.414 121.223 -0.366 0.000 2.042 121 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 121 L C 2.711 179.437 176.870 -0.240 0.000 1.076 121 L CA 0.841 55.484 54.840 -0.329 0.000 0.749 121 L CB -0.453 41.416 42.059 -0.316 0.000 0.893 121 L HN 0.174 nan 8.230 nan 0.000 0.432 122 L N -0.760 120.328 121.223 -0.224 0.000 2.046 122 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 122 L C 2.488 179.267 176.870 -0.151 0.000 1.077 122 L CA 1.174 55.926 54.840 -0.148 0.000 0.747 122 L CB -0.425 41.573 42.059 -0.103 0.000 0.896 122 L HN 0.257 nan 8.230 nan 0.000 0.432 123 L N -0.448 120.568 121.223 -0.346 0.000 2.093 123 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 123 L C 2.810 179.324 176.870 -0.593 0.000 1.085 123 L CA 1.039 55.534 54.840 -0.575 0.000 0.755 123 L CB -0.707 40.693 42.059 -1.097 0.000 0.904 123 L HN 0.239 nan 8.230 nan 0.000 0.435 124 A N -0.311 122.188 122.820 -0.536 0.000 2.067 124 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 124 A C 1.858 179.382 177.584 -0.100 0.000 1.158 124 A CA 1.249 53.173 52.037 -0.188 0.000 0.661 124 A CB -0.302 18.654 19.000 -0.073 0.000 0.801 124 A HN 0.472 nan 8.150 nan 0.000 0.452 125 E N -1.485 118.647 120.200 -0.114 0.000 2.419 125 E HA 0.321 4.670 4.350 -0.000 0.000 0.190 125 E C 0.929 177.511 176.600 -0.030 0.000 1.040 125 E CA 0.190 56.555 56.400 -0.057 0.000 0.900 125 E CB 0.006 29.674 29.700 -0.054 0.000 1.054 125 E HN 0.682 nan 8.360 nan 0.000 0.462 126 G N 1.603 110.374 108.800 -0.049 0.000 2.175 126 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.244 126 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.244 126 G C -0.049 174.851 174.900 0.000 0.000 0.982 126 G CA -0.267 44.813 45.100 -0.032 0.000 0.641 126 G HN 0.326 nan 8.290 nan 0.000 0.527 127 F N 2.466 122.332 119.950 -0.140 0.000 2.529 127 F HA 0.608 5.135 4.527 -0.000 0.000 0.365 127 F C 0.831 176.549 175.800 -0.137 0.000 1.102 127 F CA -0.934 56.989 58.000 -0.128 0.000 1.271 127 F CB 0.603 39.521 39.000 -0.136 0.000 1.120 127 F HN -0.005 nan 8.300 nan 0.000 0.579 128 R N 6.795 126.733 120.500 -0.935 0.000 2.724 128 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 128 R C -2.522 173.303 176.300 -0.791 0.000 1.481 128 R CA -1.500 54.191 56.100 -0.682 0.000 1.652 128 R CB 0.202 30.274 30.300 -0.379 0.000 1.175 128 R HN 0.455 nan 8.270 nan 0.000 0.613 129 P HA 0.249 nan 4.420 nan 0.000 0.277 129 P C 0.476 177.520 177.300 -0.426 0.000 1.276 129 P CA -0.557 62.212 63.100 -0.551 0.000 0.788 129 P CB 1.290 32.807 31.700 -0.305 0.000 1.114 130 R N -0.950 119.220 120.500 -0.549 0.000 2.276 130 R HA 0.245 4.585 4.340 -0.000 0.000 0.203 130 R C 1.051 177.192 176.300 -0.264 0.000 1.017 130 R CA 0.596 56.367 56.100 -0.548 0.000 1.010 130 R CB -0.653 29.052 30.300 -0.992 0.000 0.900 130 R HN 0.781 nan 8.270 nan 0.000 0.469 131 G N -1.023 107.738 108.800 -0.066 0.000 2.411 131 G HA2 0.341 4.301 3.960 -0.000 0.000 0.295 131 G HA3 0.341 4.301 3.960 -0.000 0.000 0.295 131 G C -1.808 173.280 174.900 0.313 0.000 1.542 131 G CA -0.648 44.605 45.100 0.257 0.000 0.814 131 G HN -0.092 nan 8.290 nan 0.000 0.557 132 V N 0.860 120.909 119.914 0.226 0.000 2.638 132 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 132 V C -0.246 175.826 176.094 -0.036 0.000 1.052 132 V CA -0.695 61.655 62.300 0.083 0.000 0.885 132 V CB 1.781 33.572 31.823 -0.053 0.000 0.999 132 V HN 0.691 nan 8.190 nan 0.000 0.424 133 L N 3.944 125.101 121.223 -0.110 0.000 2.287 133 L HA 0.786 5.125 4.340 -0.000 0.000 0.287 133 L C 0.293 176.917 176.870 -0.411 0.000 1.022 133 L CA -0.534 54.075 54.840 -0.386 0.000 0.814 133 L CB 1.677 43.488 42.059 -0.413 0.000 1.217 133 L HN 0.751 nan 8.230 nan 0.000 0.420 134 A N 4.626 127.104 122.820 -0.570 0.000 2.394 134 A HA 0.647 4.967 4.320 -0.000 0.000 0.333 134 A C -0.781 176.592 177.584 -0.350 0.000 1.397 134 A CA -0.331 51.424 52.037 -0.470 0.000 0.884 134 A CB -0.178 18.270 19.000 -0.919 0.000 1.147 134 A HN 0.511 nan 8.150 nan 0.000 0.505 135 F N 2.305 122.214 119.950 -0.068 0.000 2.385 135 F HA 0.374 4.900 4.527 -0.000 0.000 0.336 135 F C 1.500 177.314 175.800 0.024 0.000 1.100 135 F CA -0.189 57.801 58.000 -0.017 0.000 1.116 135 F CB 0.942 39.904 39.000 -0.063 0.000 1.166 135 F HN 0.645 nan 8.300 nan 0.000 0.511 136 I N 0.667 121.345 120.570 0.179 0.000 5.115 136 I HA -0.252 3.918 4.170 -0.000 0.000 0.126 136 I C -0.095 176.163 176.117 0.235 0.000 1.316 136 I CA 0.711 61.967 61.300 -0.073 0.000 2.641 136 I CB -1.925 35.915 38.000 -0.267 0.000 2.272 136 I HN 0.645 nan 8.210 nan 0.000 0.321 137 G N 0.701 109.798 108.800 0.494 0.000 2.870 137 G HA2 0.768 4.728 3.960 -0.000 0.000 0.299 137 G HA3 0.768 4.728 3.960 -0.000 0.000 0.299 137 G C -1.373 173.878 174.900 0.585 0.000 1.324 137 G CA -0.049 45.367 45.100 0.527 0.000 0.808 137 G HN 0.659 nan 8.290 nan 0.000 0.535 138 S N -2.684 113.307 115.700 0.485 0.000 2.596 138 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 138 S C 0.607 175.332 174.600 0.209 0.000 1.155 138 S CA 0.474 58.846 58.200 0.287 0.000 0.827 138 S CB 1.324 64.659 63.200 0.225 0.000 1.130 138 S HN 1.518 nan 8.310 nan 0.000 0.467 139 G N 0.774 109.444 108.800 -0.216 0.000 3.189 139 G HA2 0.336 4.295 3.960 -0.000 0.000 0.225 139 G HA3 0.336 4.295 3.960 -0.000 0.000 0.225 139 G C -0.434 174.325 174.900 -0.236 0.000 1.159 139 G CA 0.044 44.766 45.100 -0.630 0.000 0.763 139 G HN 0.382 nan 8.290 nan 0.000 0.549 140 F N 1.008 121.000 119.950 0.070 0.000 2.522 140 F HA 0.468 4.995 4.527 -0.000 0.000 0.324 140 F C -1.712 173.966 175.800 -0.204 0.000 1.077 140 F CA -2.533 55.471 58.000 0.006 0.000 0.944 140 F CB 2.320 41.269 39.000 -0.086 0.000 1.175 140 F HN -0.168 nan 8.300 nan 0.000 0.468 144 L N 4.695 126.006 121.223 0.147 0.000 2.462 144 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 144 L C -1.874 175.041 176.870 0.075 0.000 1.166 144 L CA -1.560 53.332 54.840 0.087 0.000 0.880 144 L CB 0.160 42.205 42.059 -0.023 0.000 1.142 144 L HN 0.532 nan 8.230 nan 0.000 0.473 145 P HA 0.080 nan 4.420 nan 0.000 0.272 145 P C -0.941 176.383 177.300 0.040 0.000 1.223 145 P CA -0.510 62.634 63.100 0.073 0.000 0.784 145 P CB 0.467 32.226 31.700 0.098 0.000 0.923 146 Q N 0.756 120.570 119.800 0.024 0.000 2.349 146 Q HA 0.348 4.688 4.340 -0.000 0.000 0.287 146 Q C 1.530 177.535 176.000 0.009 0.000 1.044 146 Q CA 1.646 57.456 55.803 0.011 0.000 0.918 146 Q CB -0.381 28.359 28.738 0.003 0.000 1.242 146 Q HN 0.783 nan 8.270 nan 0.000 0.405 147 G N 0.661 109.464 108.800 0.005 0.000 2.253 147 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 147 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 147 G C -0.051 174.854 174.900 0.009 0.000 0.998 147 G CA -0.204 44.898 45.100 0.004 0.000 0.621 147 G HN 0.464 nan 8.290 nan 0.000 0.524 148 Q N 0.182 119.993 119.800 0.017 0.000 2.259 148 Q HA 0.634 4.974 4.340 -0.000 0.000 0.249 148 Q C -0.115 175.881 176.000 -0.006 0.000 0.914 148 Q CA -0.154 55.663 55.803 0.023 0.000 0.904 148 Q CB 2.162 30.932 28.738 0.054 0.000 1.213 148 Q HN 0.321 nan 8.270 nan 0.000 0.428 149 V N 1.922 121.831 119.914 -0.009 0.000 2.789 149 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 149 V C -0.541 175.529 176.094 -0.039 0.000 1.073 149 V CA -0.771 61.509 62.300 -0.033 0.000 0.921 149 V CB 2.496 34.309 31.823 -0.017 0.000 1.009 149 V HN 0.484 nan 8.190 nan 0.000 0.426 150 V N 3.690 123.555 119.914 -0.081 0.000 2.487 150 V HA 0.478 4.598 4.120 -0.000 0.000 0.298 150 V C 0.258 176.326 176.094 -0.044 0.000 1.028 150 V CA -0.201 62.055 62.300 -0.072 0.000 0.860 150 V CB 1.589 33.309 31.823 -0.171 0.000 0.991 150 V HN 1.044 nan 8.190 nan 0.000 0.427 151 E N 1.268 121.464 120.200 -0.007 0.000 2.508 151 E HA 0.083 4.433 4.350 -0.000 0.000 0.217 151 E C 0.419 177.032 176.600 0.021 0.000 0.896 151 E CA -0.268 56.135 56.400 0.004 0.000 1.118 151 E CB 0.622 30.326 29.700 0.006 0.000 1.133 151 E HN 0.792 nan 8.360 nan 0.000 0.526 152 D N 2.147 122.568 120.400 0.034 0.000 2.531 152 D HA -0.041 4.599 4.640 -0.000 0.000 0.239 152 D C -1.695 174.639 176.300 0.056 0.000 1.144 152 D CA -1.246 52.784 54.000 0.049 0.000 0.869 152 D CB 1.306 42.146 40.800 0.067 0.000 1.160 152 D HN -0.118 nan 8.370 nan 0.000 0.484 153 P HA -0.075 nan 4.420 nan 0.000 0.215 153 P C 1.282 178.623 177.300 0.067 0.000 1.153 153 P CA 1.192 64.324 63.100 0.052 0.000 0.853 153 P CB 0.087 31.812 31.700 0.043 0.000 0.788 154 G N -0.463 108.381 108.800 0.074 0.000 2.402 154 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 154 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 154 G C 1.590 176.560 174.900 0.117 0.000 1.162 154 G CA 0.651 45.804 45.100 0.087 0.000 0.777 154 G HN 0.156 nan 8.290 nan 0.000 0.539 155 V N 0.881 120.877 119.914 0.137 0.000 2.379 155 V HA -0.053 4.067 4.120 -0.000 0.000 0.245 155 V C 2.870 179.086 176.094 0.203 0.000 1.044 155 V CA 1.089 63.501 62.300 0.187 0.000 1.036 155 V CB -0.385 31.568 31.823 0.216 0.000 0.664 155 V HN 0.322 nan 8.190 nan 0.000 0.453 156 L N 0.317 121.625 121.223 0.141 0.000 2.079 156 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 156 L C 2.697 179.659 176.870 0.154 0.000 1.081 156 L CA 1.554 56.477 54.840 0.138 0.000 0.752 156 L CB -0.731 41.370 42.059 0.069 0.000 0.896 156 L HN 0.386 nan 8.230 nan 0.000 0.433 157 A N -0.018 122.868 122.820 0.111 0.000 1.972 157 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 157 A C 2.212 179.842 177.584 0.076 0.000 1.169 157 A CA 1.242 53.329 52.037 0.084 0.000 0.635 157 A CB -0.557 18.480 19.000 0.063 0.000 0.810 157 A HN 0.396 nan 8.150 nan 0.000 0.446 158 L N -2.421 118.849 121.223 0.079 0.000 2.141 158 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 158 L C 2.415 179.218 176.870 -0.111 0.000 1.094 158 L CA 1.230 56.066 54.840 -0.007 0.000 0.763 158 L CB -0.562 41.452 42.059 -0.074 0.000 0.908 158 L HN 0.447 nan 8.230 nan 0.000 0.437 159 Y N -0.030 120.252 120.300 -0.030 0.000 2.365 159 Y HA -0.181 4.369 4.550 -0.000 0.000 0.293 159 Y C 2.857 178.777 175.900 0.033 0.000 1.119 159 Y CA 1.109 59.206 58.100 -0.005 0.000 1.203 159 Y CB -0.254 38.193 38.460 -0.022 0.000 1.026 159 Y HN 0.244 nan 8.280 nan 0.000 0.549 160 Q N 0.862 120.760 119.800 0.163 0.000 2.084 160 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 160 Q C 0.194 176.240 176.000 0.076 0.000 0.978 160 Q CA 1.568 57.435 55.803 0.107 0.000 0.844 160 Q CB -0.018 28.770 28.738 0.083 0.000 0.898 160 Q HN 0.274 nan 8.270 nan 0.000 0.426 161 A N 1.810 124.658 122.820 0.048 0.000 3.007 161 A HA 0.503 4.823 4.320 -0.000 0.000 0.314 161 A C -2.707 174.859 177.584 -0.030 0.000 1.153 161 A CA -1.322 50.726 52.037 0.019 0.000 0.780 161 A CB 1.006 20.016 19.000 0.016 0.000 1.258 161 A HN 0.150 nan 8.150 nan 0.000 0.460 162 P HA 0.087 nan 4.420 nan 0.000 0.268 162 P C -1.669 175.496 177.300 -0.225 0.000 1.208 162 P CA -0.828 62.154 63.100 -0.196 0.000 0.777 162 P CB 0.740 32.183 31.700 -0.429 0.000 0.875 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 1.012 178.294 177.300 -0.030 0.000 1.150 163 P CA 1.660 64.698 63.100 -0.103 0.000 0.837 163 P CB -0.423 31.180 31.700 -0.161 0.000 0.786 164 A N 0.154 122.800 122.820 -0.290 0.000 2.186 164 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 164 A C 2.045 179.465 177.584 -0.273 0.000 1.159 164 A CA 2.090 53.931 52.037 -0.327 0.000 0.680 164 A CB -1.740 16.903 19.000 -0.596 0.000 0.787 164 A HN 0.411 nan 8.150 nan 0.000 0.467 165 T N -3.904 110.503 114.554 -0.245 0.000 3.107 165 T HA 0.176 4.526 4.350 -0.000 0.000 0.249 165 T C 0.994 175.660 174.700 -0.056 0.000 1.096 165 T CA 0.092 62.148 62.100 -0.073 0.000 1.012 165 T CB -0.171 68.688 68.868 -0.015 0.000 0.977 165 T HN 0.440 nan 8.240 nan 0.000 0.527 166 R N 0.586 121.042 120.500 -0.074 0.000 2.865 166 R HA 0.368 4.708 4.340 -0.000 0.000 0.370 166 R C 1.981 178.182 176.300 -0.165 0.000 1.168 166 R CA -0.181 55.879 56.100 -0.067 0.000 1.058 166 R CB 0.129 30.442 30.300 0.022 0.000 1.419 166 R HN 0.415 nan 8.270 nan 0.000 0.580 167 G N 1.962 110.486 108.800 -0.459 0.000 2.475 167 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 167 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 167 G C 1.433 175.899 174.900 -0.724 0.000 1.125 167 G CA 0.791 45.443 45.100 -0.747 0.000 0.755 167 G HN 0.431 nan 8.290 nan 0.000 0.565 168 E N 1.298 120.947 120.200 -0.917 0.000 2.204 168 E HA -0.028 4.322 4.350 -0.000 0.000 0.195 168 E C 2.332 178.854 176.600 -0.129 0.000 0.990 168 E CA 1.153 57.321 56.400 -0.385 0.000 0.821 168 E CB -0.721 28.871 29.700 -0.179 0.000 0.750 168 E HN 0.385 nan 8.360 nan 0.000 0.477 169 A N 0.191 122.984 122.820 -0.045 0.000 2.206 169 A HA 0.018 4.338 4.320 -0.000 0.000 0.211 169 A C 1.595 179.236 177.584 0.095 0.000 1.158 169 A CA 0.128 52.184 52.037 0.032 0.000 0.761 169 A CB -0.782 18.240 19.000 0.036 0.000 0.801 169 A HN 0.326 nan 8.150 nan 0.000 0.473 170 Y N -0.562 119.657 120.300 -0.136 0.000 2.561 170 Y HA 0.151 4.701 4.550 -0.000 0.000 0.291 170 Y C 2.005 177.796 175.900 -0.181 0.000 1.141 170 Y CA 0.191 58.225 58.100 -0.110 0.000 1.303 170 Y CB 0.064 38.520 38.460 -0.007 0.000 1.015 170 Y HN 0.472 nan 8.280 nan 0.000 0.547 171 G N 0.613 109.379 108.800 -0.057 0.000 2.258 171 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.274 171 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.274 171 G C 1.095 175.858 174.900 -0.229 0.000 1.021 171 G CA 0.398 45.417 45.100 -0.134 0.000 0.798 171 G HN 0.953 nan 8.290 nan 0.000 0.507 172 G N -2.427 106.109 108.800 -0.439 0.000 2.203 172 G HA2 -0.075 3.884 3.960 -0.000 0.000 0.263 172 G HA3 -0.075 3.884 3.960 -0.000 0.000 0.263 172 G C 0.615 175.329 174.900 -0.311 0.000 1.012 172 G CA 0.563 45.235 45.100 -0.713 0.000 0.749 172 G HN 1.680 nan 8.290 nan 0.000 0.512 173 V N 1.413 121.249 119.914 -0.130 0.000 2.617 173 V HA 0.148 4.268 4.120 -0.000 0.000 0.304 173 V C -1.030 175.094 176.094 0.050 0.000 1.040 173 V CA -0.369 61.883 62.300 -0.080 0.000 1.149 173 V CB 0.750 32.526 31.823 -0.077 0.000 0.914 173 V HN 0.201 nan 8.190 nan 0.000 0.487 174 P HA 0.162 nan 4.420 nan 0.000 0.262 174 P C -0.838 176.523 177.300 0.102 0.000 1.182 174 P CA 0.107 63.009 63.100 -0.330 0.000 0.761 174 P CB 0.409 31.288 31.700 -1.368 0.000 0.795 175 L N 5.045 126.394 121.223 0.210 0.000 2.505 175 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 175 L C -1.975 174.791 176.870 -0.174 0.000 0.954 175 L CA -0.782 54.067 54.840 0.015 0.000 0.852 175 L CB 1.891 43.912 42.059 -0.064 0.000 1.282 175 L HN 0.113 nan 8.230 nan 0.000 0.403 176 L N 4.734 125.627 121.223 -0.550 0.000 2.356 176 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 176 L C -1.165 175.415 176.870 -0.483 0.000 0.996 176 L CA -0.073 54.340 54.840 -0.712 0.000 0.822 176 L CB 1.278 42.407 42.059 -1.550 0.000 1.256 176 L HN 0.624 nan 8.230 nan 0.000 0.413 177 H N 5.531 124.466 119.070 -0.225 0.000 2.527 177 H HA 0.513 5.069 4.556 -0.000 0.000 0.321 177 H C -1.155 174.143 175.328 -0.051 0.000 1.087 177 H CA -0.221 55.770 56.048 -0.095 0.000 1.337 177 H CB 1.612 31.380 29.762 0.010 0.000 1.440 177 H HN 0.495 nan 8.280 nan 0.000 0.490 178 L N 4.019 125.268 121.223 0.042 0.000 2.356 178 L HA 0.323 4.663 4.340 -0.000 0.000 0.277 178 L C -0.305 176.748 176.870 0.304 0.000 0.996 178 L CA -0.293 54.662 54.840 0.192 0.000 0.822 178 L CB 1.690 43.793 42.059 0.073 0.000 1.256 178 L HN 0.619 nan 8.230 nan 0.000 0.413 179 H N 0.349 119.520 119.070 0.168 0.000 3.016 179 H HA 0.736 5.292 4.556 -0.000 0.000 0.362 179 H C -0.414 174.947 175.328 0.055 0.000 1.233 179 H CA -0.476 55.645 56.048 0.122 0.000 1.124 179 H CB 2.158 31.973 29.762 0.089 0.000 1.850 179 H HN 0.676 nan 8.280 nan 0.000 0.549 180 G N 0.002 108.820 108.800 0.030 0.000 2.356 180 G HA2 0.342 4.302 3.960 -0.000 0.000 0.322 180 G HA3 0.342 4.302 3.960 -0.000 0.000 0.322 180 G C 0.711 175.670 174.900 0.098 0.000 1.125 180 G CA -0.013 45.108 45.100 0.034 0.000 0.885 180 G HN 0.676 nan 8.290 nan 0.000 0.467 181 S N 1.721 117.441 115.700 0.033 0.000 2.447 181 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 181 S C 1.531 176.126 174.600 -0.009 0.000 1.006 181 S CA 0.409 58.623 58.200 0.023 0.000 0.957 181 S CB -0.005 63.188 63.200 -0.013 0.000 0.773 181 S HN 0.566 nan 8.310 nan 0.000 0.507 182 R N 1.332 121.799 120.500 -0.055 0.000 2.609 182 R HA 0.299 4.639 4.340 -0.000 0.000 0.326 182 R C -0.588 175.469 176.300 -0.405 0.000 1.090 182 R CA -0.213 55.776 56.100 -0.186 0.000 1.072 182 R CB -0.014 30.223 30.300 -0.105 0.000 1.330 182 R HN 0.331 nan 8.270 nan 0.000 0.572 183 D N 0.638 120.922 120.400 -0.194 0.000 2.383 183 D HA -0.039 4.601 4.640 -0.000 0.000 0.252 183 D C 0.537 176.689 176.300 -0.248 0.000 1.166 183 D CA 0.392 54.306 54.000 -0.143 0.000 0.879 183 D CB 0.743 41.574 40.800 0.052 0.000 1.164 183 D HN 0.278 nan 8.370 nan 0.000 0.462 184 H N 4.022 123.122 119.070 0.050 0.000 2.622 184 H HA 0.093 4.649 4.556 -0.000 0.000 0.269 184 H C 1.356 176.668 175.328 -0.027 0.000 0.977 184 H CA -0.100 55.959 56.048 0.018 0.000 1.179 184 H CB 1.021 30.791 29.762 0.013 0.000 1.458 184 H HN 0.426 nan 8.280 nan 0.000 0.531 185 I N 0.536 121.077 120.570 -0.048 0.000 2.429 185 I HA -0.033 4.136 4.170 -0.000 0.000 0.247 185 I C 0.762 176.811 176.117 -0.113 0.000 1.099 185 I CA 0.724 61.906 61.300 -0.196 0.000 1.422 185 I CB -0.005 37.574 38.000 -0.702 0.000 1.112 185 I HN -0.156 nan 8.210 nan 0.000 0.430 186 V N 3.685 123.564 119.914 -0.058 0.000 2.266 186 V HA 0.289 4.409 4.120 -0.000 0.000 0.271 186 V C -2.357 173.892 176.094 0.259 0.000 1.032 186 V CA -1.553 60.843 62.300 0.159 0.000 0.806 186 V CB 0.876 32.896 31.823 0.329 0.000 1.052 186 V HN 0.047 nan 8.190 nan 0.000 0.449 187 P HA 0.022 nan 4.420 nan 0.000 0.267 187 P C 0.961 178.290 177.300 0.049 0.000 1.200 187 P CA -0.119 63.043 63.100 0.104 0.000 0.772 187 P CB 0.820 32.551 31.700 0.052 0.000 0.855 188 L N 4.519 125.750 121.223 0.014 0.000 2.051 188 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 188 L C 2.076 178.823 176.870 -0.206 0.000 1.076 188 L CA 2.508 57.243 54.840 -0.175 0.000 0.758 188 L CB -1.442 40.585 42.059 -0.053 0.000 0.890 188 L HN 0.434 nan 8.230 nan 0.000 0.433 189 A N -0.642 122.111 122.820 -0.111 0.000 1.978 189 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 189 A C 1.534 179.032 177.584 -0.144 0.000 1.170 189 A CA 0.988 52.957 52.037 -0.114 0.000 0.636 189 A CB -0.519 18.434 19.000 -0.079 0.000 0.810 189 A HN 0.422 nan 8.150 nan 0.000 0.448 193 K N 1.353 121.668 120.400 -0.141 0.000 2.097 193 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 193 K C 1.721 178.348 176.600 0.046 0.000 1.049 193 K CA 1.908 58.102 56.287 -0.154 0.000 0.933 193 K CB 0.064 32.340 32.500 -0.374 0.000 0.717 193 K HN -0.007 nan 8.250 nan 0.000 0.442 194 T N 2.034 116.640 114.554 0.086 0.000 2.708 194 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 194 T C 1.674 176.388 174.700 0.023 0.000 1.037 194 T CA 0.875 63.056 62.100 0.136 0.000 1.146 194 T CB -0.006 68.790 68.868 -0.120 0.000 0.865 194 T HN 0.115 nan 8.240 nan 0.000 0.435 195 L N 1.046 122.229 121.223 -0.067 0.000 2.141 195 L HA -0.000 4.340 4.340 -0.000 0.000 0.209 195 L C 2.602 179.462 176.870 -0.016 0.000 1.094 195 L CA 1.545 56.350 54.840 -0.058 0.000 0.763 195 L CB -1.052 40.956 42.059 -0.085 0.000 0.908 195 L HN 0.447 nan 8.230 nan 0.000 0.437 196 E N 0.161 120.356 120.200 -0.007 0.000 2.118 196 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 196 E C 2.140 178.766 176.600 0.043 0.000 0.992 196 E CA 1.387 57.790 56.400 0.005 0.000 0.804 196 E CB 0.216 29.908 29.700 -0.015 0.000 0.741 196 E HN 0.430 nan 8.360 nan 0.000 0.458 197 A N 0.582 123.458 122.820 0.094 0.000 1.897 197 A HA -0.044 4.276 4.320 -0.000 0.000 0.215 197 A C 2.117 179.763 177.584 0.104 0.000 1.181 197 A CA 0.770 52.882 52.037 0.126 0.000 0.620 197 A CB -0.340 18.792 19.000 0.219 0.000 0.821 197 A HN 0.278 nan 8.150 nan 0.000 0.443 198 L N -1.323 119.935 121.223 0.059 0.000 2.270 198 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 198 L C 2.617 179.598 176.870 0.185 0.000 1.104 198 L CA 0.458 55.349 54.840 0.086 0.000 0.804 198 L CB -0.419 41.602 42.059 -0.063 0.000 0.937 198 L HN 0.306 nan 8.230 nan 0.000 0.450 199 R N 0.474 121.023 120.500 0.081 0.000 2.134 199 R HA -0.217 4.123 4.340 -0.000 0.000 0.248 199 R C -0.367 175.986 176.300 0.088 0.000 1.143 199 R CA 2.026 58.175 56.100 0.081 0.000 0.957 199 R CB -1.723 28.594 30.300 0.029 0.000 0.867 199 R HN 0.336 nan 8.270 nan 0.000 0.441 200 P HA -0.124 nan 4.420 nan 0.000 0.220 200 P C 0.409 177.599 177.300 -0.183 0.000 1.148 200 P CA 1.266 64.283 63.100 -0.138 0.000 0.803 200 P CB 0.038 31.572 31.700 -0.277 0.000 0.782 201 H N -3.535 115.568 119.070 0.056 0.000 2.539 201 H HA 0.157 4.713 4.556 -0.000 0.000 0.269 201 H C -0.122 175.152 175.328 -0.090 0.000 0.980 201 H CA 0.200 56.239 56.048 -0.014 0.000 1.152 201 H CB -0.107 29.622 29.762 -0.055 0.000 1.407 201 H HN 0.214 nan 8.280 nan 0.000 0.564 202 Y N 1.630 121.970 120.300 0.066 0.000 2.328 202 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 202 Y C -1.890 174.038 175.900 0.046 0.000 0.966 202 Y CA -2.537 55.594 58.100 0.052 0.000 1.136 202 Y CB 1.305 39.795 38.460 0.050 0.000 1.170 202 Y HN -0.003 nan 8.280 nan 0.000 0.470 203 P HA 0.009 nan 4.420 nan 0.000 0.269 203 P C -0.754 176.647 177.300 0.167 0.000 1.215 203 P CA -0.428 62.733 63.100 0.101 0.000 0.780 203 P CB 0.548 32.285 31.700 0.063 0.000 0.898 204 E N 1.613 121.893 120.200 0.134 0.000 2.608 204 E HA 0.119 4.469 4.350 -0.000 0.000 0.259 204 E C 1.182 177.899 176.600 0.195 0.000 0.951 204 E CA 1.281 57.766 56.400 0.142 0.000 0.945 204 E CB -0.862 28.900 29.700 0.103 0.000 0.916 204 E HN 0.728 nan 8.360 nan 0.000 0.477 205 G N 4.573 113.500 108.800 0.211 0.000 2.225 205 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.254 205 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.254 205 G C 1.114 176.275 174.900 0.436 0.000 0.988 205 G CA 0.495 45.761 45.100 0.276 0.000 0.625 205 G HN 0.562 nan 8.290 nan 0.000 0.527 206 R N -0.988 119.750 120.500 0.396 0.000 2.254 206 R HA 0.410 4.749 4.340 -0.000 0.000 0.195 206 R C 0.714 177.214 176.300 0.335 0.000 0.957 206 R CA 0.414 56.748 56.100 0.390 0.000 1.024 206 R CB 0.296 30.762 30.300 0.277 0.000 0.952 206 R HN 0.391 nan 8.270 nan 0.000 0.484 207 L N 0.364 121.715 121.223 0.213 0.000 2.329 207 L HA 0.660 5.000 4.340 -0.000 0.000 0.279 207 L C -1.106 175.805 176.870 0.068 0.000 1.014 207 L CA -0.488 54.312 54.840 -0.066 0.000 0.814 207 L CB 1.753 43.587 42.059 -0.376 0.000 1.257 207 L HN 0.010 nan 8.230 nan 0.000 0.424 208 A N 4.763 127.610 122.820 0.044 0.000 2.609 208 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 208 A C -1.496 176.094 177.584 0.011 0.000 1.096 208 A CA -0.821 51.257 52.037 0.068 0.000 0.684 208 A CB 1.626 20.735 19.000 0.182 0.000 1.282 208 A HN 0.778 nan 8.150 nan 0.000 0.412 209 R N -0.255 120.272 120.500 0.044 0.000 2.744 209 R HA 0.808 5.148 4.340 -0.000 0.000 0.279 209 R C -1.906 174.467 176.300 0.123 0.000 0.977 209 R CA -0.544 55.593 56.100 0.062 0.000 0.906 209 R CB 1.673 31.995 30.300 0.035 0.000 1.197 209 R HN 0.790 nan 8.270 nan 0.000 0.463 210 F N 2.112 122.055 119.950 -0.012 0.000 2.518 210 F HA 0.551 5.078 4.527 -0.000 0.000 0.323 210 F C -1.642 174.185 175.800 0.044 0.000 1.129 210 F CA -0.786 57.217 58.000 0.005 0.000 0.920 210 F CB 2.082 41.072 39.000 -0.017 0.000 1.160 210 F HN 0.283 nan 8.300 nan 0.000 0.440 211 V N 5.666 125.188 119.914 -0.653 0.000 2.483 211 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 211 V C -0.623 175.084 176.094 -0.645 0.000 1.027 211 V CA -0.841 61.198 62.300 -0.436 0.000 0.855 211 V CB 1.605 33.310 31.823 -0.197 0.000 0.995 211 V HN 0.774 nan 8.190 nan 0.000 0.424 212 E N 3.223 123.170 120.200 -0.421 0.000 2.081 212 E HA 0.302 4.652 4.350 -0.000 0.000 0.281 212 E C -0.384 176.149 176.600 -0.111 0.000 0.986 212 E CA -0.572 55.678 56.400 -0.249 0.000 0.796 212 E CB 0.948 30.643 29.700 -0.009 0.000 1.085 212 E HN 0.698 nan 8.360 nan 0.000 0.398 213 E N 2.878 123.018 120.200 -0.100 0.000 2.324 213 E HA 0.241 4.590 4.350 -0.000 0.000 0.271 213 E C 0.719 177.306 176.600 -0.023 0.000 1.028 213 E CA 1.481 57.848 56.400 -0.054 0.000 0.890 213 E CB 0.705 30.375 29.700 -0.049 0.000 1.004 213 E HN 0.765 nan 8.360 nan 0.000 0.431 214 G N 2.749 111.541 108.800 -0.014 0.000 2.279 214 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 214 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 214 G C 0.444 175.345 174.900 0.002 0.000 1.015 214 G CA -0.067 45.033 45.100 -0.000 0.000 0.621 214 G HN 0.911 nan 8.290 nan 0.000 0.506 215 A N 0.687 123.508 122.820 0.002 0.000 2.386 215 A HA 0.774 5.094 4.320 -0.000 0.000 0.248 215 A C 1.196 178.774 177.584 -0.010 0.000 1.082 215 A CA 1.336 53.377 52.037 0.008 0.000 0.789 215 A CB 0.563 19.576 19.000 0.022 0.000 1.025 215 A HN 1.714 nan 8.150 nan 0.000 0.490 216 G N -1.035 107.763 108.800 -0.003 0.000 3.134 216 G HA2 0.383 4.342 3.960 -0.000 0.000 0.158 216 G HA3 0.383 4.342 3.960 -0.000 0.000 0.158 216 G C -0.294 174.620 174.900 0.023 0.000 1.334 216 G CA -0.174 44.919 45.100 -0.011 0.000 1.001 216 G HN 0.866 nan 8.290 nan 0.000 0.600 217 H N 0.642 119.684 119.070 -0.047 0.000 2.640 217 H HA 0.476 5.032 4.556 -0.000 0.000 0.220 217 H C -0.240 175.084 175.328 -0.007 0.000 1.852 217 H CA 0.164 56.188 56.048 -0.039 0.000 1.275 217 H CB -0.816 28.949 29.762 0.005 0.000 1.675 217 H HN 0.457 nan 8.280 nan 0.000 0.523 218 T N 0.097 114.585 114.554 -0.110 0.000 2.952 218 T HA 0.223 4.573 4.350 -0.000 0.000 0.305 218 T C -0.433 174.192 174.700 -0.125 0.000 1.064 218 T CA -1.039 60.995 62.100 -0.109 0.000 1.008 218 T CB 1.311 70.162 68.868 -0.030 0.000 1.078 218 T HN 0.315 nan 8.240 nan 0.000 0.459 219 L N 4.333 125.449 121.223 -0.178 0.000 2.385 219 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 219 L C 0.874 177.649 176.870 -0.158 0.000 1.125 219 L CA -0.313 54.397 54.840 -0.217 0.000 0.890 219 L CB -0.040 41.748 42.059 -0.451 0.000 1.251 219 L HN 1.075 nan 8.230 nan 0.000 0.445 220 T N 1.556 116.081 114.554 -0.047 0.000 2.828 220 T HA 0.310 4.659 4.350 -0.000 0.000 0.290 220 T C -1.404 173.288 174.700 -0.013 0.000 1.019 220 T CA -1.451 60.642 62.100 -0.012 0.000 1.031 220 T CB 1.027 69.925 68.868 0.050 0.000 1.001 220 T HN 0.419 nan 8.240 nan 0.000 0.531 221 P HA 0.019 nan 4.420 nan 0.000 0.218 221 P C 1.030 178.345 177.300 0.026 0.000 1.149 221 P CA 0.185 63.283 63.100 -0.002 0.000 0.817 221 P CB -0.076 31.623 31.700 -0.001 0.000 0.785 225 R N 1.031 121.566 120.500 0.057 0.000 2.075 225 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 225 R C 1.785 178.018 176.300 -0.112 0.000 1.126 225 R CA 2.352 58.431 56.100 -0.035 0.000 0.963 225 R CB -0.805 29.470 30.300 -0.043 0.000 0.858 225 R HN 0.333 nan 8.270 nan 0.000 0.435 226 V N -0.144 119.656 119.914 -0.191 0.000 2.295 226 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 226 V C 2.247 178.246 176.094 -0.159 0.000 1.049 226 V CA 2.118 64.239 62.300 -0.299 0.000 1.024 226 V CB -1.104 30.262 31.823 -0.762 0.000 0.648 226 V HN 0.615 nan 8.190 nan 0.000 0.447 227 G N -0.126 108.631 108.800 -0.073 0.000 2.442 227 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 227 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 227 G C 1.582 176.451 174.900 -0.051 0.000 1.141 227 G CA 1.202 46.291 45.100 -0.017 0.000 0.763 227 G HN 0.442 nan 8.290 nan 0.000 0.554 228 L N 1.443 122.524 121.223 -0.238 0.000 2.046 228 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 228 L C 3.033 179.726 176.870 -0.296 0.000 1.077 228 L CA 2.200 56.664 54.840 -0.627 0.000 0.747 228 L CB -0.842 40.707 42.059 -0.851 0.000 0.896 228 L HN 0.233 nan 8.230 nan 0.000 0.432 229 A N -1.043 121.687 122.820 -0.150 0.000 1.902 229 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 229 A C 2.294 179.893 177.584 0.025 0.000 1.181 229 A CA 1.881 53.880 52.037 -0.062 0.000 0.623 229 A CB -1.205 17.761 19.000 -0.055 0.000 0.818 229 A HN 0.552 nan 8.150 nan 0.000 0.443 230 F N 0.573 120.470 119.950 -0.087 0.000 2.102 230 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 230 F C 1.949 177.813 175.800 0.107 0.000 1.105 230 F CA 1.752 59.772 58.000 0.034 0.000 1.239 230 F CB -0.208 38.811 39.000 0.032 0.000 0.991 230 F HN 0.140 nan 8.300 nan 0.000 0.474 231 L N -0.084 121.180 121.223 0.068 0.000 2.046 231 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 231 L C 2.336 179.130 176.870 -0.126 0.000 1.077 231 L CA 1.703 56.396 54.840 -0.245 0.000 0.747 231 L CB -0.808 40.851 42.059 -0.667 0.000 0.896 231 L HN 0.191 nan 8.230 nan 0.000 0.432 232 E N -0.978 119.210 120.200 -0.020 0.000 2.106 232 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 232 E C 1.992 178.573 176.600 -0.032 0.000 0.984 232 E CA 1.099 57.522 56.400 0.038 0.000 0.806 232 E CB -0.132 29.588 29.700 0.033 0.000 0.750 232 E HN 0.511 nan 8.360 nan 0.000 0.458 233 H N -0.505 118.451 119.070 -0.189 0.000 2.321 233 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 233 H C 1.467 176.542 175.328 -0.422 0.000 1.087 233 H CA 1.959 57.788 56.048 -0.366 0.000 1.319 233 H CB -0.237 29.189 29.762 -0.560 0.000 1.379 233 H HN 0.179 nan 8.280 nan 0.000 0.501 234 W N -0.467 120.738 121.300 -0.159 0.000 2.584 234 W HA 0.001 4.661 4.660 -0.000 0.000 0.264 234 W C 2.076 178.637 176.519 0.069 0.000 1.264 234 W CA 0.199 57.486 57.345 -0.096 0.000 1.306 234 W CB 0.002 29.454 29.460 -0.014 0.000 1.110 234 W HN 0.265 nan 8.180 nan 0.000 0.606 235 L N 0.796 122.215 121.223 0.327 0.000 2.093 235 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 235 L C 1.779 178.706 176.870 0.096 0.000 1.085 235 L CA 2.085 57.126 54.840 0.336 0.000 0.755 235 L CB -0.580 41.631 42.059 0.253 0.000 0.904 235 L HN -0.020 nan 8.230 nan 0.000 0.435 236 E N -0.269 119.907 120.200 -0.039 0.000 2.276 236 E HA 0.213 4.563 4.350 -0.000 0.000 0.193 236 E C 0.910 177.412 176.600 -0.163 0.000 0.983 236 E CA 0.346 56.683 56.400 -0.104 0.000 0.861 236 E CB -0.057 29.563 29.700 -0.133 0.000 0.817 236 E HN 0.508 nan 8.360 nan 0.000 0.485 237 A N 2.217 124.865 122.820 -0.286 0.000 2.511 237 A HA 0.072 4.392 4.320 -0.000 0.000 0.242 237 A C 0.487 178.011 177.584 -0.101 0.000 1.069 237 A CA -0.082 51.768 52.037 -0.312 0.000 0.763 237 A CB 0.180 18.824 19.000 -0.594 0.000 1.001 237 A HN 0.154 nan 8.150 nan 0.000 0.498 238 R N 0.000 120.451 120.500 -0.081 0.000 2.786 238 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 238 R CA 0.000 56.085 56.100 -0.026 0.000 0.921 238 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535