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 3h2n_1_A DATA FIRST_RESID 2 DATA SEQUENCE KWDYDLRCGE YTLNLNEKTL IMGILNVTPD SFXXXGSYNE VDAAVRHAKE DATA SEQUENCE MRDEGAHIID IGGESTRXXX XXVSVEEEIK RVVPMIQAVS KEVKLPISID DATA SEQUENCE TYKAEVAKQA IEAGAHIIND IWGAKAEPKI AEVAAHYDVP IILMHNRDNM DATA SEQUENCE NYRNLMADMI ADLYDSIKIA KDAGVRDENI ILDPGIGFAK TPEQNLEAMR DATA SEQUENCE NLEQLNVLGY PVLLGTSRKS FIGHVLDLPV EERLEGTGAT VCLGIEKGCE DATA SEQUENCE FVRVHDVKEM SRMAKMMDAM IGK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.317 176.600 -0.471 0.000 0.988 2 K CA 0.000 56.091 56.287 -0.327 0.000 0.838 2 K CB 0.000 32.245 32.500 -0.424 0.000 1.064 3 W N 3.634 124.875 121.300 -0.097 0.000 2.351 3 W HA 0.201 4.861 4.660 -0.000 0.000 0.311 3 W C 0.323 176.781 176.519 -0.102 0.000 1.168 3 W CA -0.164 57.088 57.345 -0.155 0.000 1.200 3 W CB 1.304 30.556 29.460 -0.346 0.000 1.221 3 W HN 0.273 nan 8.180 nan 0.000 0.519 4 D N 1.065 121.615 120.400 0.251 0.000 2.363 4 D HA 0.028 4.668 4.640 -0.000 0.000 0.214 4 D C -0.405 176.066 176.300 0.287 0.000 1.093 4 D CA -0.066 54.056 54.000 0.204 0.000 0.837 4 D CB -0.519 40.380 40.800 0.166 0.000 0.948 4 D HN 0.347 nan 8.370 nan 0.000 0.507 5 Y N -1.993 118.410 120.300 0.170 0.000 2.615 5 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 5 Y C -1.237 174.723 175.900 0.099 0.000 1.089 5 Y CA -1.577 56.593 58.100 0.117 0.000 1.049 5 Y CB 0.912 39.439 38.460 0.110 0.000 1.296 5 Y HN -0.368 nan 8.280 nan 0.000 0.470 6 D N 1.360 121.835 120.400 0.125 0.000 2.277 6 D HA 0.297 4.937 4.640 -0.000 0.000 0.250 6 D C -0.871 175.506 176.300 0.129 0.000 1.032 6 D CA -0.425 53.587 54.000 0.021 0.000 0.947 6 D CB 1.835 42.666 40.800 0.052 0.000 1.159 6 D HN 0.691 nan 8.370 nan 0.000 0.460 7 L N 2.426 123.678 121.223 0.049 0.000 2.325 7 L HA 0.176 4.516 4.340 -0.000 0.000 0.284 7 L C -0.001 176.945 176.870 0.126 0.000 1.089 7 L CA -0.400 54.521 54.840 0.136 0.000 0.836 7 L CB 0.077 42.207 42.059 0.118 0.000 1.184 7 L HN 0.093 nan 8.230 nan 0.000 0.444 8 R N 3.653 124.239 120.500 0.143 0.000 2.288 8 R HA 0.128 4.468 4.340 -0.000 0.000 0.330 8 R C -0.319 176.051 176.300 0.117 0.000 1.069 8 R CA -0.142 56.026 56.100 0.113 0.000 0.941 8 R CB 0.310 30.669 30.300 0.098 0.000 0.998 8 R HN 0.597 nan 8.270 nan 0.000 0.452 9 C N 2.880 122.255 119.300 0.125 0.000 2.534 9 C HA 0.305 4.765 4.460 -0.000 0.000 0.285 9 C C 1.577 176.694 174.990 0.212 0.000 1.505 9 C CA -0.239 58.881 59.018 0.171 0.000 1.715 9 C CB -0.787 27.038 27.740 0.142 0.000 2.935 9 C HN 1.055 nan 8.230 nan 0.000 0.540 10 G N 1.911 110.799 108.800 0.146 0.000 2.793 10 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.334 10 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.334 10 G C 1.178 176.087 174.900 0.014 0.000 1.186 10 G CA 1.112 46.272 45.100 0.101 0.000 0.960 10 G HN 0.488 nan 8.290 nan 0.000 0.562 11 E N -0.246 119.921 120.200 -0.055 0.000 2.085 11 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 11 E C 0.529 176.853 176.600 -0.461 0.000 0.994 11 E CA 1.242 57.434 56.400 -0.346 0.000 0.801 11 E CB -0.046 29.304 29.700 -0.583 0.000 0.743 11 E HN 0.571 nan 8.360 nan 0.000 0.453 12 Y N -0.814 119.467 120.300 -0.031 0.000 2.457 12 Y HA 0.371 4.921 4.550 0.000 0.000 0.333 12 Y C -0.119 175.766 175.900 -0.025 0.000 1.119 12 Y CA -0.929 57.137 58.100 -0.056 0.000 1.143 12 Y CB 2.097 40.476 38.460 -0.136 0.000 1.230 12 Y HN -0.321 nan 8.280 nan 0.000 0.469 13 T N 3.599 118.238 114.554 0.141 0.000 2.824 13 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 13 T C -0.859 173.875 174.700 0.057 0.000 0.993 13 T CA -0.742 61.409 62.100 0.086 0.000 0.967 13 T CB 0.624 69.526 68.868 0.057 0.000 0.960 13 T HN 0.367 nan 8.240 nan 0.000 0.441 14 L N 3.540 124.786 121.223 0.037 0.000 2.298 14 L HA 0.460 4.800 4.340 -0.000 0.000 0.284 14 L C 0.669 177.498 176.870 -0.068 0.000 1.013 14 L CA -0.769 54.061 54.840 -0.016 0.000 0.824 14 L CB 1.004 43.074 42.059 0.019 0.000 1.221 14 L HN 0.595 nan 8.230 nan 0.000 0.418 15 N N 3.223 121.864 118.700 -0.097 0.000 2.475 15 N HA 0.135 4.875 4.740 -0.000 0.000 0.267 15 N C 0.618 176.012 175.510 -0.194 0.000 1.169 15 N CA -0.255 52.723 53.050 -0.120 0.000 0.947 15 N CB 1.080 39.516 38.487 -0.085 0.000 1.061 15 N HN 0.639 nan 8.380 nan 0.000 0.466 16 L N 2.957 124.050 121.223 -0.217 0.000 2.509 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.222 16 L C 1.388 178.223 176.870 -0.059 0.000 1.123 16 L CA 0.193 54.862 54.840 -0.286 0.000 0.856 16 L CB -0.106 41.606 42.059 -0.578 0.000 0.985 16 L HN 0.571 nan 8.230 nan 0.000 0.456 17 N N -0.562 118.131 118.700 -0.012 0.000 2.414 17 N HA -0.083 4.657 4.740 -0.000 0.000 0.177 17 N C 1.587 177.080 175.510 -0.028 0.000 1.062 17 N CA 0.377 53.443 53.050 0.026 0.000 0.890 17 N CB 0.411 38.916 38.487 0.029 0.000 1.070 17 N HN 0.344 nan 8.380 nan 0.000 0.454 18 E N 1.347 121.510 120.200 -0.061 0.000 2.046 18 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 18 E C 0.150 176.706 176.600 -0.073 0.000 0.982 18 E CA 1.007 57.368 56.400 -0.064 0.000 0.800 18 E CB 0.309 29.963 29.700 -0.076 0.000 0.756 18 E HN 0.344 nan 8.360 nan 0.000 0.449 19 K N -1.019 119.312 120.400 -0.114 0.000 2.548 19 K HA 0.304 4.624 4.320 -0.000 0.000 0.282 19 K C -1.136 175.381 176.600 -0.137 0.000 1.006 19 K CA -0.780 55.446 56.287 -0.102 0.000 0.892 19 K CB 1.363 33.805 32.500 -0.097 0.000 1.499 19 K HN -0.283 nan 8.250 nan 0.000 0.433 20 T N 2.057 116.561 114.554 -0.084 0.000 2.888 20 T HA 0.177 4.527 4.350 -0.000 0.000 0.301 20 T C 0.090 174.749 174.700 -0.068 0.000 1.001 20 T CA -0.209 61.837 62.100 -0.089 0.000 1.147 20 T CB -0.077 68.782 68.868 -0.016 0.000 0.931 20 T HN 0.273 nan 8.240 nan 0.000 0.541 21 L N 4.463 125.600 121.223 -0.144 0.000 2.292 21 L HA 0.426 4.766 4.340 -0.000 0.000 0.284 21 L C -0.006 177.022 176.870 0.264 0.000 1.065 21 L CA -0.920 53.924 54.840 0.008 0.000 0.806 21 L CB 0.758 42.703 42.059 -0.190 0.000 1.175 21 L HN 0.406 nan 8.230 nan 0.000 0.431 22 I N 4.452 125.294 120.570 0.452 0.000 2.321 22 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 22 I C 0.027 176.204 176.117 0.101 0.000 0.998 22 I CA -0.248 61.149 61.300 0.161 0.000 1.227 22 I CB 1.397 39.386 38.000 -0.019 0.000 1.368 22 I HN 0.697 nan 8.210 nan 0.000 0.466 23 M N 5.633 125.283 119.600 0.083 0.000 2.088 23 M HA 0.526 5.006 4.480 -0.000 0.000 0.346 23 M C 0.107 176.384 176.300 -0.038 0.000 1.111 23 M CA -0.392 54.921 55.300 0.022 0.000 1.017 23 M CB 1.157 33.769 32.600 0.019 0.000 1.568 23 M HN 0.704 nan 8.290 nan 0.000 0.445 24 G N 5.898 114.652 108.800 -0.076 0.000 2.353 24 G HA2 0.500 4.460 3.960 -0.000 0.000 0.284 24 G HA3 0.500 4.460 3.960 -0.000 0.000 0.284 24 G C -0.531 174.300 174.900 -0.115 0.000 1.172 24 G CA -0.672 44.363 45.100 -0.109 0.000 0.854 24 G HN 0.824 nan 8.290 nan 0.000 0.485 25 I N 2.264 122.759 120.570 -0.126 0.000 2.301 25 I HA 0.109 4.279 4.170 -0.000 0.000 0.292 25 I C -0.012 176.104 176.117 -0.001 0.000 1.046 25 I CA -0.478 60.749 61.300 -0.121 0.000 1.282 25 I CB 1.387 39.193 38.000 -0.324 0.000 1.409 25 I HN 0.213 nan 8.210 nan 0.000 0.484 26 L N 8.784 130.011 121.223 0.006 0.000 2.325 26 L HA 0.181 4.521 4.340 -0.000 0.000 0.284 26 L C 0.417 177.374 176.870 0.145 0.000 1.089 26 L CA -0.228 54.675 54.840 0.106 0.000 0.836 26 L CB 0.107 42.189 42.059 0.038 0.000 1.184 26 L HN 0.602 nan 8.230 nan 0.000 0.444 27 N N 4.838 123.673 118.700 0.225 0.000 2.416 27 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 27 N C -0.118 175.432 175.510 0.067 0.000 1.195 27 N CA -0.001 53.114 53.050 0.109 0.000 0.943 27 N CB 1.231 39.742 38.487 0.039 0.000 1.115 27 N HN 0.476 nan 8.380 nan 0.000 0.481 28 V N 1.747 121.690 119.914 0.049 0.000 2.306 28 V HA 0.160 4.280 4.120 -0.000 0.000 0.286 28 V C 0.761 176.864 176.094 0.014 0.000 1.404 28 V CA -0.787 61.530 62.300 0.029 0.000 1.467 28 V CB -0.660 31.178 31.823 0.026 0.000 1.459 28 V HN 0.637 nan 8.190 nan 0.000 0.518 29 T N 5.306 119.862 114.554 0.003 0.000 2.759 29 T HA 0.304 4.654 4.350 -0.000 0.000 0.273 29 T C -1.899 172.799 174.700 -0.004 0.000 0.938 29 T CA -0.373 61.725 62.100 -0.004 0.000 1.197 29 T CB 0.127 68.984 68.868 -0.018 0.000 0.887 29 T HN 0.733 nan 8.240 nan 0.000 0.540 30 P HA 0.285 nan 4.420 nan 0.000 0.274 30 P C -0.247 177.053 177.300 0.001 0.000 1.231 30 P CA -0.502 62.599 63.100 0.001 0.000 0.790 30 P CB 0.750 32.453 31.700 0.005 0.000 0.951 31 D N -0.044 120.357 120.400 0.002 0.000 2.362 31 D HA 0.098 4.738 4.640 -0.000 0.000 0.242 31 D C 0.197 176.502 176.300 0.008 0.000 1.132 31 D CA 0.412 54.416 54.000 0.007 0.000 0.907 31 D CB 0.218 41.026 40.800 0.013 0.000 1.195 31 D HN 0.126 nan 8.370 nan 0.000 0.429 32 S N 1.171 116.877 115.700 0.009 0.000 3.900 32 S HA 0.507 4.977 4.470 -0.000 0.000 0.248 32 S C -0.032 174.574 174.600 0.010 0.000 1.310 32 S CA -0.264 57.941 58.200 0.009 0.000 0.915 32 S CB -1.275 61.930 63.200 0.008 0.000 1.588 32 S HN 0.430 nan 8.310 nan 0.000 0.472 38 S N -0.806 114.914 115.700 0.033 0.000 2.596 38 S HA 0.286 4.756 4.470 -0.000 0.000 0.260 38 S C 1.217 175.866 174.600 0.082 0.000 1.336 38 S CA -0.265 57.971 58.200 0.060 0.000 0.993 38 S CB 0.673 63.901 63.200 0.047 0.000 0.923 38 S HN 0.409 nan 8.310 nan 0.000 0.567 39 Y N 2.356 122.659 120.300 0.006 0.000 2.153 39 Y HA -0.068 4.482 4.550 -0.000 0.000 0.289 39 Y C 2.148 178.053 175.900 0.008 0.000 1.127 39 Y CA 1.957 60.061 58.100 0.007 0.000 1.131 39 Y CB -0.393 38.071 38.460 0.006 0.000 0.995 39 Y HN 0.679 nan 8.280 nan 0.000 0.505 40 N N 0.734 119.456 118.700 0.036 0.000 2.149 40 N HA -0.225 4.515 4.740 -0.000 0.000 0.188 40 N C 1.609 177.045 175.510 -0.123 0.000 1.019 40 N CA 1.959 54.975 53.050 -0.057 0.000 0.857 40 N CB -0.376 38.132 38.487 0.036 0.000 0.997 40 N HN 0.729 nan 8.380 nan 0.000 0.426 41 E N 0.748 120.902 120.200 -0.077 0.000 2.072 41 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 41 E C 1.940 178.482 176.600 -0.097 0.000 0.982 41 E CA 0.818 57.178 56.400 -0.066 0.000 0.803 41 E CB -0.360 29.323 29.700 -0.028 0.000 0.755 41 E HN -0.003 nan 8.360 nan 0.000 0.453 42 V N 1.742 121.580 119.914 -0.127 0.000 2.667 42 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 42 V C 1.939 177.911 176.094 -0.203 0.000 1.065 42 V CA 2.046 64.271 62.300 -0.126 0.000 1.083 42 V CB -0.510 31.265 31.823 -0.079 0.000 0.692 42 V HN 0.317 nan 8.190 nan 0.000 0.468 43 D N 0.267 120.429 120.400 -0.397 0.000 2.213 43 D HA -0.002 4.638 4.640 -0.000 0.000 0.205 43 D C 2.094 178.258 176.300 -0.227 0.000 0.961 43 D CA 1.085 54.810 54.000 -0.458 0.000 0.853 43 D CB -0.001 40.136 40.800 -1.105 0.000 0.967 43 D HN 0.314 nan 8.370 nan 0.000 0.496 44 A N 0.403 123.117 122.820 -0.178 0.000 1.968 44 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 44 A C 2.313 179.882 177.584 -0.024 0.000 1.169 44 A CA 1.611 53.598 52.037 -0.083 0.000 0.638 44 A CB -0.826 18.130 19.000 -0.072 0.000 0.812 44 A HN 0.310 nan 8.150 nan 0.000 0.446 45 A N -0.522 122.282 122.820 -0.026 0.000 1.898 45 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 45 A C 2.171 179.770 177.584 0.024 0.000 1.181 45 A CA 1.624 53.677 52.037 0.027 0.000 0.620 45 A CB -0.812 18.189 19.000 0.002 0.000 0.819 45 A HN 0.349 nan 8.150 nan 0.000 0.442 46 V N -0.033 119.869 119.914 -0.021 0.000 2.407 46 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 46 V C 2.600 178.695 176.094 0.001 0.000 1.055 46 V CA 2.133 64.423 62.300 -0.017 0.000 1.049 46 V CB -0.771 31.033 31.823 -0.031 0.000 0.662 46 V HN 0.502 nan 8.190 nan 0.000 0.455 47 R N -1.310 119.197 120.500 0.010 0.000 2.119 47 R HA -0.079 4.261 4.340 -0.000 0.000 0.222 47 R C 2.325 178.673 176.300 0.079 0.000 1.088 47 R CA 1.053 57.171 56.100 0.029 0.000 0.984 47 R CB -0.353 29.959 30.300 0.020 0.000 0.884 47 R HN 0.664 nan 8.270 nan 0.000 0.447 48 H N 0.078 119.131 119.070 -0.028 0.000 2.363 48 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 48 H C 1.870 177.185 175.328 -0.023 0.000 1.074 48 H CA 1.102 57.138 56.048 -0.021 0.000 1.354 48 H CB 0.287 30.039 29.762 -0.017 0.000 1.397 48 H HN 0.232 nan 8.280 nan 0.000 0.516 49 A N 1.429 124.181 122.820 -0.114 0.000 1.908 49 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 49 A C 2.352 179.861 177.584 -0.124 0.000 1.181 49 A CA 1.619 53.558 52.037 -0.163 0.000 0.627 49 A CB -0.360 18.587 19.000 -0.088 0.000 0.818 49 A HN 0.397 nan 8.150 nan 0.000 0.445 50 K N -0.689 119.674 120.400 -0.062 0.000 2.026 50 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 50 K C 2.184 178.759 176.600 -0.042 0.000 1.048 50 K CA 1.499 57.761 56.287 -0.040 0.000 0.929 50 K CB -0.176 32.317 32.500 -0.011 0.000 0.713 50 K HN 0.723 nan 8.250 nan 0.000 0.439 51 E N 1.041 121.226 120.200 -0.025 0.000 2.038 51 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 51 E C 2.037 178.600 176.600 -0.061 0.000 1.000 51 E CA 1.421 57.814 56.400 -0.012 0.000 0.803 51 E CB -0.003 29.733 29.700 0.060 0.000 0.750 51 E HN 0.233 nan 8.360 nan 0.000 0.448 52 M N 0.297 119.813 119.600 -0.139 0.000 2.159 52 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 52 M C 2.620 178.836 176.300 -0.139 0.000 1.063 52 M CA 1.271 56.474 55.300 -0.161 0.000 1.110 52 M CB -0.394 32.051 32.600 -0.259 0.000 1.374 52 M HN 0.088 nan 8.290 nan 0.000 0.411 53 R N 1.133 121.556 120.500 -0.127 0.000 2.083 53 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 53 R C 1.162 177.409 176.300 -0.088 0.000 1.137 53 R CA 2.209 58.242 56.100 -0.111 0.000 0.951 53 R CB -0.569 29.678 30.300 -0.087 0.000 0.851 53 R HN 0.334 nan 8.270 nan 0.000 0.434 54 D N 0.675 121.038 120.400 -0.063 0.000 2.219 54 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 54 D C 1.504 177.776 176.300 -0.046 0.000 0.970 54 D CA 0.907 54.881 54.000 -0.043 0.000 0.851 54 D CB -0.088 40.697 40.800 -0.025 0.000 0.943 54 D HN 0.415 nan 8.370 nan 0.000 0.488 55 E N -0.427 119.738 120.200 -0.059 0.000 2.481 55 E HA 0.148 4.498 4.350 -0.000 0.000 0.195 55 E C 1.195 177.746 176.600 -0.082 0.000 1.047 55 E CA 0.598 56.965 56.400 -0.055 0.000 0.867 55 E CB 0.668 30.340 29.700 -0.048 0.000 0.858 55 E HN 0.317 nan 8.360 nan 0.000 0.513 56 G N 1.089 109.812 108.800 -0.129 0.000 2.151 56 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.140 56 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.140 56 G C 0.306 174.953 174.900 -0.422 0.000 1.020 56 G CA -0.131 44.849 45.100 -0.200 0.000 0.688 56 G HN 0.426 nan 8.290 nan 0.000 0.500 57 A N -0.397 122.220 122.820 -0.339 0.000 2.407 57 A HA 0.698 5.018 4.320 -0.000 0.000 0.248 57 A C 0.693 177.998 177.584 -0.464 0.000 1.082 57 A CA 0.772 52.584 52.037 -0.376 0.000 0.785 57 A CB 0.287 19.160 19.000 -0.212 0.000 1.020 57 A HN 0.601 nan 8.150 nan 0.000 0.489 58 H N 0.495 119.533 119.070 -0.053 0.000 2.740 58 H HA 0.438 4.994 4.556 -0.000 0.000 0.265 58 H C -0.479 174.791 175.328 -0.096 0.000 0.978 58 H CA 0.286 56.294 56.048 -0.067 0.000 1.198 58 H CB 0.443 30.186 29.762 -0.031 0.000 1.467 58 H HN 0.508 nan 8.280 nan 0.000 0.511 59 I N 1.337 121.904 120.570 -0.004 0.000 2.752 59 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 59 I C -1.260 174.813 176.117 -0.074 0.000 1.219 59 I CA -0.946 60.327 61.300 -0.045 0.000 1.030 59 I CB 3.179 41.181 38.000 0.005 0.000 1.259 59 I HN -0.059 nan 8.210 nan 0.000 0.423 60 I N 3.157 123.676 120.570 -0.085 0.000 2.339 60 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 60 I C -0.501 175.583 176.117 -0.056 0.000 0.994 60 I CA -0.194 61.056 61.300 -0.084 0.000 1.191 60 I CB 1.214 39.162 38.000 -0.087 0.000 1.343 60 I HN 0.564 nan 8.210 nan 0.000 0.458 61 D N 7.338 127.702 120.400 -0.059 0.000 2.359 61 D HA 0.438 5.078 4.640 -0.000 0.000 0.230 61 D C -0.513 175.769 176.300 -0.029 0.000 1.118 61 D CA -0.167 53.806 54.000 -0.046 0.000 0.844 61 D CB 0.688 41.455 40.800 -0.056 0.000 1.059 61 D HN 0.325 nan 8.370 nan 0.000 0.493 62 I N 3.546 124.104 120.570 -0.019 0.000 2.355 62 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 62 I C 0.722 176.837 176.117 -0.004 0.000 0.999 62 I CA -0.809 60.486 61.300 -0.008 0.000 1.163 62 I CB 1.900 39.895 38.000 -0.009 0.000 1.316 62 I HN 0.388 nan 8.210 nan 0.000 0.454 63 G N 3.110 111.916 108.800 0.009 0.000 2.461 63 G HA2 0.482 4.442 3.960 -0.000 0.000 0.323 63 G HA3 0.482 4.442 3.960 -0.000 0.000 0.323 63 G C 0.595 175.505 174.900 0.017 0.000 1.229 63 G CA -0.453 44.657 45.100 0.017 0.000 0.941 63 G HN 0.753 nan 8.290 nan 0.000 0.477 64 G N -0.146 108.658 108.800 0.007 0.000 2.492 64 G HA2 0.390 4.350 3.960 -0.000 0.000 0.214 64 G HA3 0.390 4.350 3.960 -0.000 0.000 0.214 64 G C 0.616 175.528 174.900 0.019 0.000 1.147 64 G CA 1.099 46.200 45.100 0.002 0.000 0.809 64 G HN 0.988 nan 8.290 nan 0.000 0.533 65 E N 0.331 120.555 120.200 0.041 0.000 2.489 65 E HA 0.597 4.947 4.350 -0.000 0.000 0.232 65 E C -0.411 176.250 176.600 0.101 0.000 0.990 65 E CA -0.561 55.882 56.400 0.071 0.000 0.768 65 E CB 0.574 30.329 29.700 0.092 0.000 1.270 65 E HN 0.134 nan 8.360 nan 0.000 0.423 66 S N 2.154 117.903 115.700 0.082 0.000 2.405 66 S HA 0.482 4.952 4.470 -0.000 0.000 0.291 66 S C 0.837 175.491 174.600 0.090 0.000 1.137 66 S CA 0.353 58.607 58.200 0.090 0.000 1.061 66 S CB -0.587 62.658 63.200 0.075 0.000 1.001 66 S HN 1.030 nan 8.310 nan 0.000 0.507 67 T N 3.406 118.027 114.554 0.112 0.000 2.822 67 T HA 0.494 4.844 4.350 -0.000 0.000 0.288 67 T C 0.406 175.135 174.700 0.049 0.000 0.991 67 T CA 0.736 62.892 62.100 0.092 0.000 1.176 67 T CB -0.227 68.710 68.868 0.115 0.000 0.951 67 T HN 1.216 nan 8.240 nan 0.000 0.526 75 S N 2.270 117.969 115.700 -0.002 0.000 2.564 75 S HA 0.562 5.032 4.470 -0.000 0.000 0.278 75 S C 1.415 175.999 174.600 -0.026 0.000 1.333 75 S CA 0.317 58.510 58.200 -0.011 0.000 1.048 75 S CB 1.157 64.352 63.200 -0.009 0.000 0.900 75 S HN 1.770 nan 8.310 nan 0.000 0.505 76 V N 2.870 122.762 119.914 -0.037 0.000 2.282 76 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 76 V C 2.582 178.649 176.094 -0.045 0.000 1.057 76 V CA 2.598 64.865 62.300 -0.054 0.000 1.032 76 V CB -1.066 30.723 31.823 -0.057 0.000 0.645 76 V HN 1.035 nan 8.190 nan 0.000 0.447 77 E N 0.461 120.641 120.200 -0.033 0.000 2.118 77 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 77 E C 1.976 178.561 176.600 -0.025 0.000 0.992 77 E CA 2.030 58.413 56.400 -0.028 0.000 0.804 77 E CB -0.409 29.279 29.700 -0.020 0.000 0.741 77 E HN 0.709 nan 8.360 nan 0.000 0.458 78 E N 0.699 120.886 120.200 -0.022 0.000 2.072 78 E HA -0.170 4.180 4.350 -0.000 0.000 0.190 78 E C 2.070 178.658 176.600 -0.021 0.000 0.982 78 E CA 0.982 57.371 56.400 -0.017 0.000 0.803 78 E CB 0.006 29.699 29.700 -0.011 0.000 0.755 78 E HN 0.402 nan 8.360 nan 0.000 0.453 79 E N 0.656 120.838 120.200 -0.031 0.000 2.118 79 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 79 E C 1.911 178.488 176.600 -0.039 0.000 0.992 79 E CA 0.995 57.373 56.400 -0.037 0.000 0.804 79 E CB -0.008 29.657 29.700 -0.059 0.000 0.741 79 E HN 0.234 nan 8.360 nan 0.000 0.458 80 I N 0.681 121.225 120.570 -0.043 0.000 2.202 80 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 80 I C 2.461 178.560 176.117 -0.031 0.000 1.091 80 I CA 1.160 62.435 61.300 -0.042 0.000 1.368 80 I CB -0.142 37.831 38.000 -0.045 0.000 1.058 80 I HN -0.019 nan 8.210 nan 0.000 0.410 81 K N 0.245 120.631 120.400 -0.023 0.000 2.147 81 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 81 K C 2.270 178.862 176.600 -0.012 0.000 1.049 81 K CA 1.121 57.398 56.287 -0.016 0.000 0.936 81 K CB -0.094 32.399 32.500 -0.011 0.000 0.722 81 K HN 0.133 nan 8.250 nan 0.000 0.446 82 R N 0.139 120.630 120.500 -0.014 0.000 2.093 82 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 82 R C 1.959 178.251 176.300 -0.013 0.000 1.101 82 R CA 0.758 56.852 56.100 -0.010 0.000 0.979 82 R CB 0.094 30.390 30.300 -0.007 0.000 0.877 82 R HN -0.005 nan 8.270 nan 0.000 0.441 83 V N -0.752 119.150 119.914 -0.020 0.000 2.949 83 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 83 V C 1.788 177.866 176.094 -0.026 0.000 1.086 83 V CA 0.664 62.950 62.300 -0.023 0.000 1.097 83 V CB 0.628 32.433 31.823 -0.030 0.000 0.762 83 V HN 0.159 nan 8.190 nan 0.000 0.470 84 V N 1.338 121.234 119.914 -0.029 0.000 2.295 84 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 84 V C -0.022 176.061 176.094 -0.020 0.000 1.049 84 V CA 2.787 65.069 62.300 -0.031 0.000 1.024 84 V CB -1.532 30.271 31.823 -0.033 0.000 0.648 84 V HN 0.503 nan 8.190 nan 0.000 0.447 85 P HA -0.159 nan 4.420 nan 0.000 0.216 85 P C 1.930 179.225 177.300 -0.007 0.000 1.150 85 P CA 1.610 64.706 63.100 -0.006 0.000 0.837 85 P CB -0.071 31.628 31.700 -0.001 0.000 0.786 86 M N -1.693 117.900 119.600 -0.012 0.000 2.132 86 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 86 M C 1.954 178.249 176.300 -0.008 0.000 1.065 86 M CA 1.719 57.012 55.300 -0.011 0.000 1.122 86 M CB -0.607 31.987 32.600 -0.011 0.000 1.365 86 M HN -0.123 nan 8.290 nan 0.000 0.411 87 I N -0.281 120.282 120.570 -0.012 0.000 2.226 87 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 87 I C 2.364 178.480 176.117 -0.002 0.000 1.100 87 I CA 1.358 62.651 61.300 -0.011 0.000 1.374 87 I CB -0.401 37.581 38.000 -0.029 0.000 1.057 87 I HN 0.356 nan 8.210 nan 0.000 0.413 88 Q N 0.543 120.340 119.800 -0.005 0.000 2.061 88 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 88 Q C 2.481 178.490 176.000 0.016 0.000 0.984 88 Q CA 1.919 57.725 55.803 0.005 0.000 0.846 88 Q CB -0.329 28.411 28.738 0.003 0.000 0.902 88 Q HN 0.603 nan 8.270 nan 0.000 0.421 89 A N 0.103 122.930 122.820 0.011 0.000 1.898 89 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 89 A C 2.284 179.878 177.584 0.016 0.000 1.181 89 A CA 1.197 53.242 52.037 0.014 0.000 0.620 89 A CB -0.463 18.538 19.000 0.002 0.000 0.819 89 A HN 0.210 nan 8.150 nan 0.000 0.442 90 V N 0.778 120.700 119.914 0.013 0.000 2.488 90 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 90 V C 2.892 179.008 176.094 0.038 0.000 1.046 90 V CA 2.137 64.445 62.300 0.014 0.000 1.053 90 V CB -0.634 31.190 31.823 0.001 0.000 0.679 90 V HN 0.785 nan 8.190 nan 0.000 0.458 91 S N -0.102 115.633 115.700 0.058 0.000 2.453 91 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 91 S C 1.947 176.615 174.600 0.114 0.000 1.005 91 S CA 1.290 59.558 58.200 0.114 0.000 0.949 91 S CB -0.247 63.024 63.200 0.118 0.000 0.774 91 S HN 0.601 nan 8.310 nan 0.000 0.510 92 K N 0.797 121.240 120.400 0.072 0.000 2.166 92 K HA 0.100 4.420 4.320 -0.000 0.000 0.201 92 K C 1.587 178.224 176.600 0.061 0.000 1.052 92 K CA 0.906 57.231 56.287 0.064 0.000 0.969 92 K CB 0.010 32.537 32.500 0.046 0.000 0.761 92 K HN 0.345 nan 8.250 nan 0.000 0.459 93 E N 0.373 120.602 120.200 0.049 0.000 2.431 93 E HA 0.078 4.428 4.350 -0.000 0.000 0.200 93 E C -0.480 176.139 176.600 0.032 0.000 0.995 93 E CA 0.150 56.572 56.400 0.038 0.000 0.915 93 E CB 1.273 30.989 29.700 0.027 0.000 0.930 93 E HN -0.022 nan 8.360 nan 0.000 0.496 94 V N 2.551 122.485 119.914 0.033 0.000 2.482 94 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 94 V C -0.021 176.083 176.094 0.017 0.000 1.026 94 V CA -0.845 61.461 62.300 0.009 0.000 0.856 94 V CB 1.889 33.697 31.823 -0.025 0.000 1.001 94 V HN -0.125 nan 8.190 nan 0.000 0.424 95 K N 5.477 125.890 120.400 0.023 0.000 3.000 95 K HA 0.435 4.755 4.320 -0.000 0.000 0.265 95 K C -0.683 175.741 176.600 -0.293 0.000 1.260 95 K CA 0.286 56.611 56.287 0.064 0.000 1.209 95 K CB -0.334 32.264 32.500 0.162 0.000 1.484 95 K HN 0.513 nan 8.250 nan 0.000 0.283 96 L N 1.603 122.527 121.223 -0.499 0.000 2.388 96 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 96 L C -2.322 174.041 176.870 -0.844 0.000 0.998 96 L CA -2.352 52.081 54.840 -0.678 0.000 0.817 96 L CB 2.759 44.635 42.059 -0.305 0.000 1.338 96 L HN 0.033 nan 8.230 nan 0.000 0.414 97 P HA 0.211 nan 4.420 nan 0.000 0.271 97 P C -0.990 176.230 177.300 -0.134 0.000 1.218 97 P CA 0.087 62.828 63.100 -0.599 0.000 0.780 97 P CB 0.966 32.427 31.700 -0.398 0.000 0.901 98 I N 1.480 122.186 120.570 0.227 0.000 2.433 98 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 98 I C 0.739 176.929 176.117 0.121 0.000 1.001 98 I CA -0.500 60.889 61.300 0.148 0.000 1.119 98 I CB 1.802 39.894 38.000 0.154 0.000 1.289 98 I HN 0.334 nan 8.210 nan 0.000 0.438 99 S N 6.481 122.197 115.700 0.027 0.000 2.608 99 S HA 0.713 5.183 4.470 -0.000 0.000 0.291 99 S C -0.710 173.879 174.600 -0.018 0.000 1.146 99 S CA -0.676 57.521 58.200 -0.004 0.000 1.043 99 S CB 2.039 65.211 63.200 -0.046 0.000 1.037 99 S HN 0.479 nan 8.310 nan 0.000 0.520 100 I N 1.834 122.385 120.570 -0.030 0.000 2.389 100 I HA 0.453 4.623 4.170 -0.000 0.000 0.288 100 I C -0.912 175.185 176.117 -0.033 0.000 0.999 100 I CA -0.639 60.639 61.300 -0.036 0.000 1.129 100 I CB 1.512 39.479 38.000 -0.054 0.000 1.288 100 I HN 0.788 nan 8.210 nan 0.000 0.444 101 D N 5.996 126.384 120.400 -0.021 0.000 2.522 101 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 101 D C -0.666 175.640 176.300 0.009 0.000 1.149 101 D CA 0.308 54.306 54.000 -0.003 0.000 0.981 101 D CB 0.113 40.918 40.800 0.008 0.000 1.041 101 D HN 0.612 nan 8.370 nan 0.000 0.518 102 T N 1.491 116.043 114.554 -0.002 0.000 2.901 102 T HA 0.348 4.698 4.350 -0.000 0.000 0.293 102 T C 0.250 174.972 174.700 0.036 0.000 1.084 102 T CA -0.641 61.434 62.100 -0.041 0.000 1.008 102 T CB 0.786 69.581 68.868 -0.121 0.000 1.170 102 T HN 0.259 nan 8.240 nan 0.000 0.509 103 Y N 0.137 120.469 120.300 0.052 0.000 2.445 103 Y HA 0.571 5.121 4.550 -0.000 0.000 0.247 103 Y C 0.505 176.420 175.900 0.025 0.000 1.129 103 Y CA -0.738 57.404 58.100 0.070 0.000 1.251 103 Y CB -0.046 38.532 38.460 0.196 0.000 1.176 103 Y HN 0.217 nan 8.280 nan 0.000 0.522 104 K N 1.450 121.645 120.400 -0.341 0.000 2.297 104 K HA 0.479 4.799 4.320 -0.000 0.000 0.286 104 K C 0.902 177.434 176.600 -0.114 0.000 1.053 104 K CA 0.279 56.427 56.287 -0.232 0.000 0.940 104 K CB 1.608 33.919 32.500 -0.316 0.000 1.019 104 K HN 0.316 nan 8.250 nan 0.000 0.475 105 A N 2.875 125.659 122.820 -0.061 0.000 1.933 105 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 105 A C 2.071 179.623 177.584 -0.053 0.000 1.175 105 A CA 1.617 53.630 52.037 -0.039 0.000 0.628 105 A CB -0.265 18.725 19.000 -0.016 0.000 0.814 105 A HN 0.825 nan 8.150 nan 0.000 0.444 106 E N -0.106 120.057 120.200 -0.061 0.000 2.106 106 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 106 E C 1.811 178.364 176.600 -0.079 0.000 0.984 106 E CA 1.358 57.721 56.400 -0.061 0.000 0.806 106 E CB -0.323 29.344 29.700 -0.055 0.000 0.750 106 E HN 0.269 nan 8.360 nan 0.000 0.458 107 V N 0.878 120.734 119.914 -0.096 0.000 2.270 107 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 107 V C 2.398 178.428 176.094 -0.107 0.000 1.043 107 V CA 1.769 64.007 62.300 -0.103 0.000 1.014 107 V CB -1.134 30.613 31.823 -0.127 0.000 0.645 107 V HN 0.428 nan 8.190 nan 0.000 0.447 108 A N -0.124 122.633 122.820 -0.106 0.000 1.873 108 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 108 A C 2.335 179.819 177.584 -0.167 0.000 1.193 108 A CA 2.494 54.463 52.037 -0.113 0.000 0.629 108 A CB -0.669 18.283 19.000 -0.080 0.000 0.826 108 A HN 0.478 nan 8.150 nan 0.000 0.447 109 K N -1.127 119.182 120.400 -0.153 0.000 2.000 109 K HA -0.277 4.043 4.320 -0.000 0.000 0.218 109 K C 2.289 178.748 176.600 -0.235 0.000 1.053 109 K CA 2.081 58.241 56.287 -0.212 0.000 0.946 109 K CB -0.324 32.126 32.500 -0.083 0.000 0.723 109 K HN 0.478 nan 8.250 nan 0.000 0.446 110 Q N -0.185 119.531 119.800 -0.141 0.000 2.077 110 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 110 Q C 2.136 178.055 176.000 -0.136 0.000 0.989 110 Q CA 1.833 57.566 55.803 -0.117 0.000 0.853 110 Q CB -0.737 27.953 28.738 -0.080 0.000 0.907 110 Q HN 0.481 nan 8.270 nan 0.000 0.418 111 A N 0.791 123.529 122.820 -0.137 0.000 1.892 111 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 111 A C 2.234 179.717 177.584 -0.168 0.000 1.188 111 A CA 1.715 53.675 52.037 -0.128 0.000 0.631 111 A CB -0.833 18.099 19.000 -0.113 0.000 0.822 111 A HN 0.363 nan 8.150 nan 0.000 0.447 112 I N -0.521 119.899 120.570 -0.250 0.000 2.315 112 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 112 I C 2.359 178.315 176.117 -0.269 0.000 1.117 112 I CA 1.077 62.188 61.300 -0.316 0.000 1.404 112 I CB -0.299 37.385 38.000 -0.527 0.000 1.071 112 I HN 0.287 nan 8.210 nan 0.000 0.419 113 E N 0.952 121.004 120.200 -0.246 0.000 2.110 113 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 113 E C 2.230 178.782 176.600 -0.078 0.000 0.988 113 E CA 1.426 57.761 56.400 -0.109 0.000 0.804 113 E CB -0.238 29.422 29.700 -0.066 0.000 0.745 113 E HN 0.494 nan 8.360 nan 0.000 0.458 114 A N -0.297 122.466 122.820 -0.094 0.000 2.206 114 A HA 0.258 4.578 4.320 -0.000 0.000 0.211 114 A C 1.648 179.191 177.584 -0.069 0.000 1.158 114 A CA 1.261 53.259 52.037 -0.065 0.000 0.761 114 A CB 0.057 19.023 19.000 -0.058 0.000 0.801 114 A HN 0.311 nan 8.150 nan 0.000 0.473 115 G N -2.715 106.017 108.800 -0.114 0.000 2.227 115 G HA2 0.242 4.202 3.960 -0.000 0.000 0.168 115 G HA3 0.242 4.202 3.960 -0.000 0.000 0.168 115 G C 0.304 175.030 174.900 -0.291 0.000 1.006 115 G CA 0.014 45.020 45.100 -0.157 0.000 0.684 115 G HN 1.321 nan 8.290 nan 0.000 0.489 116 A N 0.026 122.705 122.820 -0.234 0.000 2.351 116 A HA 0.717 5.037 4.320 -0.000 0.000 0.257 116 A C 0.933 178.338 177.584 -0.298 0.000 1.087 116 A CA 0.335 52.252 52.037 -0.199 0.000 0.798 116 A CB 0.275 19.217 19.000 -0.097 0.000 1.033 116 A HN 0.423 nan 8.150 nan 0.000 0.488 117 H N 0.708 119.786 119.070 0.015 0.000 2.681 117 H HA 0.325 4.881 4.556 -0.000 0.000 0.268 117 H C -0.355 174.984 175.328 0.017 0.000 0.967 117 H CA 0.532 56.605 56.048 0.041 0.000 1.233 117 H CB 0.596 30.414 29.762 0.094 0.000 1.445 117 H HN 0.487 nan 8.280 nan 0.000 0.494 118 I N 1.616 122.248 120.570 0.103 0.000 2.582 118 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 118 I C -0.638 175.470 176.117 -0.015 0.000 1.066 118 I CA -0.761 60.558 61.300 0.031 0.000 1.053 118 I CB 3.126 41.123 38.000 -0.005 0.000 1.241 118 I HN -0.133 nan 8.210 nan 0.000 0.421 119 I N 4.596 125.148 120.570 -0.030 0.000 2.385 119 I HA 0.251 4.421 4.170 -0.000 0.000 0.294 119 I C -0.133 175.949 176.117 -0.058 0.000 0.988 119 I CA -0.284 60.991 61.300 -0.041 0.000 1.265 119 I CB 1.179 39.160 38.000 -0.031 0.000 1.388 119 I HN 0.484 nan 8.210 nan 0.000 0.480 120 N N 4.656 123.324 118.700 -0.053 0.000 2.626 120 N HA 0.159 4.899 4.740 -0.000 0.000 0.242 120 N C -1.406 174.083 175.510 -0.035 0.000 1.005 120 N CA -0.449 52.563 53.050 -0.064 0.000 0.905 120 N CB 0.581 39.026 38.487 -0.070 0.000 1.128 120 N HN 0.399 nan 8.380 nan 0.000 0.512 121 D N 3.261 123.639 120.400 -0.038 0.000 2.427 121 D HA 0.151 4.791 4.640 -0.000 0.000 0.226 121 D C 1.463 177.730 176.300 -0.055 0.000 1.076 121 D CA -0.621 53.390 54.000 0.017 0.000 0.849 121 D CB 0.610 41.438 40.800 0.046 0.000 1.052 121 D HN 0.608 nan 8.370 nan 0.000 0.515 122 I N -0.149 120.363 120.570 -0.096 0.000 3.083 122 I HA 0.128 4.298 4.170 -0.000 0.000 0.273 122 I C 0.689 176.445 176.117 -0.601 0.000 1.297 122 I CA 0.319 61.365 61.300 -0.424 0.000 1.452 122 I CB -0.145 37.530 38.000 -0.542 0.000 1.078 122 I HN 0.231 nan 8.210 nan 0.000 0.484 123 W N 1.869 123.041 121.300 -0.213 0.000 2.991 123 W HA 0.495 5.155 4.660 -0.000 0.000 0.391 123 W C 1.542 177.967 176.519 -0.156 0.000 1.054 123 W CA 0.038 57.246 57.345 -0.228 0.000 1.856 123 W CB 0.554 29.853 29.460 -0.269 0.000 1.132 123 W HN 0.213 nan 8.180 nan 0.000 0.601 124 G N 1.681 110.494 108.800 0.021 0.000 2.393 124 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.299 124 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.299 124 G C 1.007 175.920 174.900 0.020 0.000 0.990 124 G CA 0.288 45.381 45.100 -0.011 0.000 1.118 124 G HN 1.195 nan 8.290 nan 0.000 0.513 125 A N -1.823 121.028 122.820 0.052 0.000 2.945 125 A HA -0.270 4.050 4.320 -0.000 0.000 0.263 125 A C 1.754 179.357 177.584 0.031 0.000 1.293 125 A CA 2.556 54.615 52.037 0.036 0.000 0.944 125 A CB -1.699 17.297 19.000 -0.006 0.000 1.093 125 A HN 0.942 nan 8.150 nan 0.000 0.786 126 K N -1.184 119.251 120.400 0.059 0.000 2.284 126 K HA 0.380 4.700 4.320 -0.000 0.000 0.198 126 K C 2.313 178.875 176.600 -0.064 0.000 1.048 126 K CA 0.811 57.108 56.287 0.017 0.000 0.987 126 K CB -0.052 32.482 32.500 0.056 0.000 0.800 126 K HN 0.712 nan 8.250 nan 0.000 0.486 127 A N 1.435 124.205 122.820 -0.083 0.000 1.930 127 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 127 A C 0.457 178.000 177.584 -0.069 0.000 1.176 127 A CA 1.044 52.941 52.037 -0.233 0.000 0.632 127 A CB 0.159 18.972 19.000 -0.313 0.000 0.819 127 A HN 0.168 nan 8.150 nan 0.000 0.445 128 E N -1.205 119.006 120.200 0.018 0.000 2.768 128 E HA 0.183 4.533 4.350 -0.000 0.000 0.290 128 E C -2.401 174.208 176.600 0.016 0.000 1.100 128 E CA -1.601 54.809 56.400 0.017 0.000 0.768 128 E CB 1.617 31.339 29.700 0.038 0.000 1.501 128 E HN 0.109 nan 8.360 nan 0.000 0.384 129 P HA -0.216 nan 4.420 nan 0.000 0.218 129 P C 1.104 178.406 177.300 0.003 0.000 1.148 129 P CA 0.946 64.045 63.100 -0.002 0.000 0.822 129 P CB 0.280 31.972 31.700 -0.012 0.000 0.784 130 K N -0.517 119.885 120.400 0.003 0.000 2.362 130 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 130 K C 1.984 178.593 176.600 0.015 0.000 1.045 130 K CA 0.855 57.145 56.287 0.006 0.000 0.936 130 K CB -1.189 31.311 32.500 -0.000 0.000 0.747 130 K HN 0.324 nan 8.250 nan 0.000 0.467 131 I N 0.858 121.437 120.570 0.016 0.000 2.394 131 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 131 I C 2.034 178.167 176.117 0.027 0.000 1.136 131 I CA 0.877 62.189 61.300 0.020 0.000 1.425 131 I CB -0.061 37.954 38.000 0.024 0.000 1.079 131 I HN 0.100 nan 8.210 nan 0.000 0.425 132 A N 0.258 123.090 122.820 0.020 0.000 1.969 132 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 132 A C 2.082 179.688 177.584 0.037 0.000 1.169 132 A CA 1.321 53.368 52.037 0.018 0.000 0.635 132 A CB -0.480 18.519 19.000 -0.002 0.000 0.810 132 A HN 0.528 nan 8.150 nan 0.000 0.445 133 E N -0.075 120.149 120.200 0.040 0.000 2.077 133 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 133 E C 1.984 178.650 176.600 0.111 0.000 0.989 133 E CA 1.316 57.752 56.400 0.060 0.000 0.800 133 E CB -0.395 29.330 29.700 0.042 0.000 0.746 133 E HN 0.407 nan 8.360 nan 0.000 0.452 134 V N 1.849 121.831 119.914 0.113 0.000 2.282 134 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 134 V C 2.445 178.693 176.094 0.257 0.000 1.057 134 V CA 2.072 64.490 62.300 0.197 0.000 1.032 134 V CB -0.877 31.009 31.823 0.105 0.000 0.645 134 V HN 0.327 nan 8.190 nan 0.000 0.447 135 A N -0.078 122.826 122.820 0.139 0.000 1.858 135 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 135 A C 2.477 180.132 177.584 0.120 0.000 1.190 135 A CA 2.301 54.408 52.037 0.117 0.000 0.617 135 A CB -1.017 18.014 19.000 0.052 0.000 0.827 135 A HN 0.607 nan 8.150 nan 0.000 0.443 136 A N -1.019 121.854 122.820 0.088 0.000 1.884 136 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 136 A C 2.202 179.814 177.584 0.046 0.000 1.197 136 A CA 2.105 54.175 52.037 0.055 0.000 0.637 136 A CB -1.115 17.912 19.000 0.044 0.000 0.827 136 A HN 0.765 nan 8.150 nan 0.000 0.450 137 H N -1.658 117.415 119.070 0.005 0.000 2.256 137 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 137 H C 1.913 177.140 175.328 -0.169 0.000 1.071 137 H CA 2.390 58.376 56.048 -0.104 0.000 1.280 137 H CB -0.365 29.281 29.762 -0.193 0.000 1.370 137 H HN 0.595 nan 8.280 nan 0.000 0.490 138 Y N 0.474 120.863 120.300 0.148 0.000 2.571 138 Y HA -0.053 4.497 4.550 0.000 0.000 0.294 138 Y C 0.776 176.676 175.900 -0.000 0.000 1.141 138 Y CA 0.931 59.081 58.100 0.084 0.000 1.308 138 Y CB 0.032 38.552 38.460 0.099 0.000 1.002 138 Y HN 0.346 nan 8.280 nan 0.000 0.551 139 D N -0.307 120.154 120.400 0.102 0.000 2.775 139 D HA -0.146 4.494 4.640 -0.000 0.000 0.235 139 D C -0.766 175.582 176.300 0.080 0.000 1.120 139 D CA 0.631 54.659 54.000 0.047 0.000 0.708 139 D CB -1.123 39.671 40.800 -0.010 0.000 1.084 139 D HN 0.126 nan 8.370 nan 0.000 0.434 140 V N -3.315 116.660 119.914 0.103 0.000 2.834 140 V HA 0.896 5.016 4.120 -0.000 0.000 0.313 140 V C -2.139 173.989 176.094 0.056 0.000 1.060 140 V CA -1.879 60.473 62.300 0.088 0.000 0.989 140 V CB 1.562 33.435 31.823 0.084 0.000 1.041 140 V HN -0.028 nan 8.190 nan 0.000 0.459 141 P HA 0.437 nan 4.420 nan 0.000 0.271 141 P C -0.679 176.614 177.300 -0.012 0.000 1.218 141 P CA 0.067 63.181 63.100 0.023 0.000 0.780 141 P CB 0.613 32.328 31.700 0.024 0.000 0.901 142 I N 2.587 123.135 120.570 -0.037 0.000 2.533 142 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 142 I C -0.995 175.063 176.117 -0.098 0.000 1.056 142 I CA -1.243 60.021 61.300 -0.059 0.000 1.057 142 I CB 1.220 39.195 38.000 -0.041 0.000 1.240 142 I HN 0.148 nan 8.210 nan 0.000 0.423 143 I N 7.847 128.348 120.570 -0.116 0.000 2.352 143 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 143 I C -0.557 175.493 176.117 -0.112 0.000 1.036 143 I CA -0.228 60.989 61.300 -0.139 0.000 1.336 143 I CB 0.898 38.794 38.000 -0.173 0.000 1.407 143 I HN 0.365 nan 8.210 nan 0.000 0.497 144 L N 7.394 128.548 121.223 -0.114 0.000 2.262 144 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 144 L C -0.116 176.695 176.870 -0.099 0.000 1.035 144 L CA -0.141 54.639 54.840 -0.102 0.000 0.820 144 L CB 1.029 43.020 42.059 -0.113 0.000 1.204 144 L HN 0.626 nan 8.230 nan 0.000 0.424 145 M N 3.391 122.911 119.600 -0.134 0.000 2.363 145 M HA 0.277 4.757 4.480 -0.000 0.000 0.343 145 M C -0.080 176.123 176.300 -0.162 0.000 1.165 145 M CA -0.615 54.584 55.300 -0.170 0.000 1.046 145 M CB 1.355 33.769 32.600 -0.310 0.000 1.648 145 M HN 0.550 nan 8.290 nan 0.000 0.452 146 H N 4.466 123.437 119.070 -0.166 0.000 2.929 146 H HA 0.173 4.729 4.556 -0.000 0.000 0.317 146 H C -1.454 173.736 175.328 -0.231 0.000 1.031 146 H CA 0.865 56.836 56.048 -0.129 0.000 1.466 146 H CB 0.528 30.258 29.762 -0.053 0.000 1.482 146 H HN 0.648 nan 8.280 nan 0.000 0.561 147 N N 3.192 121.386 118.700 -0.845 0.000 2.710 147 N HA 0.291 5.031 4.740 -0.000 0.000 0.257 147 N C -1.570 173.619 175.510 -0.535 0.000 1.327 147 N CA -0.680 51.908 53.050 -0.769 0.000 0.861 147 N CB 1.895 39.704 38.487 -1.131 0.000 1.532 147 N HN 0.845 nan 8.380 nan 0.000 0.499 148 R N -0.948 119.394 120.500 -0.263 0.000 2.716 148 R HA 0.420 4.760 4.340 -0.000 0.000 0.271 148 R C -0.956 175.460 176.300 0.193 0.000 1.028 148 R CA -0.778 55.362 56.100 0.066 0.000 0.883 148 R CB 0.367 30.652 30.300 -0.024 0.000 1.250 148 R HN 0.374 nan 8.270 nan 0.000 0.465 149 D N -0.139 120.409 120.400 0.247 0.000 2.370 149 D HA 0.083 4.723 4.640 -0.000 0.000 0.230 149 D C -0.550 175.799 176.300 0.081 0.000 1.143 149 D CA -0.176 53.957 54.000 0.222 0.000 0.834 149 D CB -0.373 40.490 40.800 0.104 0.000 0.944 149 D HN 0.624 nan 8.370 nan 0.000 0.504 150 N N -1.345 117.369 118.700 0.024 0.000 2.927 150 N HA 0.395 5.135 4.740 -0.000 0.000 0.248 150 N C -0.779 174.660 175.510 -0.119 0.000 1.443 150 N CA -0.856 52.168 53.050 -0.043 0.000 0.870 150 N CB 0.983 39.428 38.487 -0.069 0.000 1.444 150 N HN -0.121 nan 8.380 nan 0.000 0.519 151 M N -1.621 117.888 119.600 -0.151 0.000 2.747 151 M HA 0.439 4.919 4.480 -0.000 0.000 0.402 151 M C -1.258 174.886 176.300 -0.261 0.000 1.238 151 M CA -0.846 54.340 55.300 -0.190 0.000 0.877 151 M CB -0.881 31.740 32.600 0.035 0.000 1.424 151 M HN 0.389 nan 8.290 nan 0.000 0.511 152 N N 1.734 120.234 118.700 -0.333 0.000 2.645 152 N HA 0.256 4.996 4.740 -0.000 0.000 0.233 152 N C -1.488 173.875 175.510 -0.245 0.000 1.058 152 N CA -0.088 52.848 53.050 -0.190 0.000 0.942 152 N CB 0.394 38.821 38.487 -0.099 0.000 1.210 152 N HN 0.345 nan 8.380 nan 0.000 0.512 153 Y N 0.900 121.217 120.300 0.029 0.000 2.326 153 Y HA 0.137 4.687 4.550 -0.000 0.000 0.337 153 Y C 1.635 177.546 175.900 0.019 0.000 1.023 153 Y CA -0.812 57.305 58.100 0.028 0.000 1.143 153 Y CB 1.338 39.810 38.460 0.021 0.000 1.183 153 Y HN 0.331 nan 8.280 nan 0.000 0.485 154 R N 2.332 122.928 120.500 0.160 0.000 2.064 154 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 154 R C -0.328 176.035 176.300 0.105 0.000 1.144 154 R CA 1.668 57.830 56.100 0.104 0.000 0.932 154 R CB -0.240 30.104 30.300 0.072 0.000 0.833 154 R HN 0.708 nan 8.270 nan 0.000 0.429 155 N N 0.474 119.239 118.700 0.110 0.000 2.504 155 N HA 0.065 4.805 4.740 -0.000 0.000 0.280 155 N C 0.396 175.925 175.510 0.031 0.000 1.052 155 N CA -0.205 52.879 53.050 0.057 0.000 0.887 155 N CB 1.275 39.780 38.487 0.031 0.000 1.323 155 N HN 0.138 nan 8.380 nan 0.000 0.509 156 L N 5.026 126.209 121.223 -0.067 0.000 1.963 156 L HA -0.209 4.131 4.340 -0.000 0.000 0.220 156 L C 1.973 178.693 176.870 -0.251 0.000 1.076 156 L CA 2.066 56.716 54.840 -0.316 0.000 0.772 156 L CB -0.275 41.536 42.059 -0.412 0.000 0.892 156 L HN 0.642 nan 8.230 nan 0.000 0.435 157 M N -0.710 118.793 119.600 -0.163 0.000 2.132 157 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 157 M C 2.442 178.700 176.300 -0.070 0.000 1.065 157 M CA 1.825 57.049 55.300 -0.126 0.000 1.122 157 M CB -1.840 30.709 32.600 -0.086 0.000 1.365 157 M HN 0.512 nan 8.290 nan 0.000 0.411 158 A N 0.344 123.147 122.820 -0.029 0.000 1.930 158 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 158 A C 1.895 179.501 177.584 0.037 0.000 1.175 158 A CA 1.810 53.851 52.037 0.007 0.000 0.627 158 A CB -0.623 18.388 19.000 0.018 0.000 0.815 158 A HN 0.395 nan 8.150 nan 0.000 0.443 159 D N -0.172 120.265 120.400 0.063 0.000 2.097 159 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 159 D C 2.103 178.475 176.300 0.119 0.000 0.984 159 D CA 1.461 55.550 54.000 0.149 0.000 0.826 159 D CB -0.433 40.562 40.800 0.325 0.000 0.973 159 D HN 0.488 nan 8.370 nan 0.000 0.460 160 M N 0.274 119.831 119.600 -0.072 0.000 2.082 160 M HA -0.179 4.301 4.480 -0.000 0.000 0.258 160 M C 2.431 178.706 176.300 -0.042 0.000 1.071 160 M CA 1.404 56.515 55.300 -0.315 0.000 1.103 160 M CB -0.482 31.807 32.600 -0.519 0.000 1.307 160 M HN -0.017 nan 8.290 nan 0.000 0.409 161 I N 0.266 120.832 120.570 -0.007 0.000 2.194 161 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 161 I C 2.783 178.985 176.117 0.142 0.000 1.093 161 I CA 1.346 62.689 61.300 0.071 0.000 1.355 161 I CB -0.690 37.338 38.000 0.046 0.000 1.046 161 I HN 0.321 nan 8.210 nan 0.000 0.413 162 A N 0.754 123.653 122.820 0.131 0.000 1.851 162 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 162 A C 2.004 179.717 177.584 0.215 0.000 1.195 162 A CA 2.352 54.492 52.037 0.171 0.000 0.622 162 A CB -0.820 18.260 19.000 0.133 0.000 0.831 162 A HN 0.350 nan 8.150 nan 0.000 0.444 163 D N -0.102 120.427 120.400 0.215 0.000 2.133 163 D HA -0.141 4.499 4.640 -0.000 0.000 0.195 163 D C 1.940 178.355 176.300 0.192 0.000 0.997 163 D CA 1.173 55.309 54.000 0.227 0.000 0.840 163 D CB -0.390 40.636 40.800 0.376 0.000 0.947 163 D HN 0.454 nan 8.370 nan 0.000 0.452 164 L N -0.538 120.813 121.223 0.215 0.000 2.017 164 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 164 L C 2.426 179.347 176.870 0.086 0.000 1.073 164 L CA 1.021 55.943 54.840 0.136 0.000 0.745 164 L CB -0.475 41.663 42.059 0.132 0.000 0.894 164 L HN 0.070 nan 8.230 nan 0.000 0.432 165 Y N 1.158 121.501 120.300 0.071 0.000 2.207 165 Y HA -0.304 4.246 4.550 -0.000 0.000 0.287 165 Y C 2.271 178.200 175.900 0.049 0.000 1.156 165 Y CA 1.692 59.831 58.100 0.064 0.000 1.182 165 Y CB -0.236 38.270 38.460 0.077 0.000 0.979 165 Y HN 0.254 nan 8.280 nan 0.000 0.521 166 D N -0.810 119.576 120.400 -0.024 0.000 2.221 166 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 166 D C 2.225 178.442 176.300 -0.139 0.000 0.982 166 D CA 1.504 55.457 54.000 -0.079 0.000 0.857 166 D CB -0.150 40.667 40.800 0.028 0.000 0.934 166 D HN 0.351 nan 8.370 nan 0.000 0.475 167 S N 0.119 115.747 115.700 -0.120 0.000 2.387 167 S HA -0.012 4.458 4.470 -0.000 0.000 0.226 167 S C 2.181 176.665 174.600 -0.193 0.000 1.026 167 S CA 0.264 58.393 58.200 -0.118 0.000 0.972 167 S CB 0.091 63.243 63.200 -0.080 0.000 0.814 167 S HN 0.268 nan 8.310 nan 0.000 0.477 168 I N 1.431 121.819 120.570 -0.303 0.000 2.163 168 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 168 I C 2.492 178.420 176.117 -0.314 0.000 1.081 168 I CA 1.116 62.212 61.300 -0.340 0.000 1.353 168 I CB -0.337 37.434 38.000 -0.382 0.000 1.054 168 I HN 0.153 nan 8.210 nan 0.000 0.407 169 K N 1.694 121.812 120.400 -0.470 0.000 2.052 169 K HA -0.223 4.097 4.320 -0.000 0.000 0.215 169 K C 1.856 178.373 176.600 -0.139 0.000 1.053 169 K CA 1.988 58.113 56.287 -0.269 0.000 0.934 169 K CB -0.554 31.797 32.500 -0.249 0.000 0.717 169 K HN 0.279 nan 8.250 nan 0.000 0.450 170 I N -0.128 120.365 120.570 -0.128 0.000 2.226 170 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 170 I C 2.301 178.381 176.117 -0.061 0.000 1.100 170 I CA 1.284 62.540 61.300 -0.073 0.000 1.374 170 I CB -0.413 37.552 38.000 -0.059 0.000 1.057 170 I HN 0.310 nan 8.210 nan 0.000 0.413 171 A N 0.748 123.518 122.820 -0.083 0.000 1.855 171 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 171 A C 2.347 179.903 177.584 -0.046 0.000 1.191 171 A CA 1.383 53.381 52.037 -0.065 0.000 0.613 171 A CB -0.372 18.570 19.000 -0.096 0.000 0.829 171 A HN 0.229 nan 8.150 nan 0.000 0.442 172 K N -0.220 120.148 120.400 -0.053 0.000 2.097 172 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 172 K C 1.496 178.091 176.600 -0.008 0.000 1.049 172 K CA 1.479 57.755 56.287 -0.018 0.000 0.933 172 K CB -0.419 32.081 32.500 -0.002 0.000 0.717 172 K HN 0.415 nan 8.250 nan 0.000 0.442 173 D N 1.026 121.415 120.400 -0.017 0.000 2.097 173 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 173 D C 1.632 177.930 176.300 -0.003 0.000 0.989 173 D CA 1.269 55.265 54.000 -0.007 0.000 0.827 173 D CB -0.188 40.606 40.800 -0.011 0.000 0.966 173 D HN 0.171 nan 8.370 nan 0.000 0.456 174 A N -0.563 122.253 122.820 -0.007 0.000 2.248 174 A HA 0.298 4.618 4.320 -0.000 0.000 0.210 174 A C 1.775 179.364 177.584 0.008 0.000 1.174 174 A CA 1.520 53.558 52.037 0.002 0.000 0.750 174 A CB -0.372 18.630 19.000 0.004 0.000 0.780 174 A HN 0.333 nan 8.150 nan 0.000 0.478 175 G N -2.292 106.511 108.800 0.004 0.000 2.179 175 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 175 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 175 G C 0.168 175.071 174.900 0.004 0.000 0.990 175 G CA -0.094 45.009 45.100 0.005 0.000 0.646 175 G HN 0.784 nan 8.290 nan 0.000 0.517 176 V N 2.597 122.513 119.914 0.002 0.000 2.493 176 V HA 0.172 4.292 4.120 -0.000 0.000 0.292 176 V C 1.423 177.521 176.094 0.008 0.000 1.016 176 V CA 0.251 62.552 62.300 0.001 0.000 1.097 176 V CB 0.294 32.108 31.823 -0.014 0.000 0.947 176 V HN 0.418 nan 8.190 nan 0.000 0.479 177 R N 3.665 124.169 120.500 0.008 0.000 2.590 177 R HA 0.077 4.417 4.340 -0.000 0.000 0.274 177 R C 0.925 177.246 176.300 0.035 0.000 1.061 177 R CA -0.550 55.557 56.100 0.011 0.000 1.081 177 R CB 0.444 30.736 30.300 -0.013 0.000 0.984 177 R HN 0.663 nan 8.270 nan 0.000 0.448 178 D N 2.502 122.946 120.400 0.073 0.000 2.172 178 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 178 D C 0.997 177.383 176.300 0.145 0.000 0.999 178 D CA 1.633 55.760 54.000 0.211 0.000 0.856 178 D CB 0.213 41.119 40.800 0.176 0.000 0.934 178 D HN 0.606 nan 8.370 nan 0.000 0.453 179 E N 0.114 120.263 120.200 -0.085 0.000 2.409 179 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 179 E C 0.729 177.326 176.600 -0.005 0.000 1.024 179 E CA 0.347 56.581 56.400 -0.277 0.000 0.861 179 E CB -0.362 29.033 29.700 -0.508 0.000 0.788 179 E HN 0.407 nan 8.360 nan 0.000 0.521 180 N N 0.457 119.172 118.700 0.026 0.000 2.251 180 N HA 0.185 4.925 4.740 -0.000 0.000 0.217 180 N C -0.417 175.105 175.510 0.020 0.000 1.124 180 N CA -0.170 52.905 53.050 0.041 0.000 0.843 180 N CB 0.637 39.140 38.487 0.026 0.000 1.024 180 N HN -0.008 nan 8.380 nan 0.000 0.501 181 I N 1.553 122.144 120.570 0.036 0.000 2.354 181 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 181 I C -0.577 175.522 176.117 -0.030 0.000 0.989 181 I CA -0.539 60.710 61.300 -0.086 0.000 1.188 181 I CB 1.418 39.210 38.000 -0.346 0.000 1.342 181 I HN -0.140 nan 8.210 nan 0.000 0.457 182 I N 6.728 127.246 120.570 -0.086 0.000 2.608 182 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 182 I C -0.571 175.499 176.117 -0.078 0.000 1.049 182 I CA -0.540 60.732 61.300 -0.047 0.000 1.063 182 I CB 2.163 40.074 38.000 -0.148 0.000 1.248 182 I HN 0.335 nan 8.210 nan 0.000 0.424 183 L N 3.689 124.909 121.223 -0.004 0.000 2.286 183 L HA 0.688 5.028 4.340 -0.000 0.000 0.265 183 L C -1.042 175.833 176.870 0.009 0.000 1.012 183 L CA -0.718 54.116 54.840 -0.010 0.000 0.818 183 L CB 1.792 43.879 42.059 0.046 0.000 1.337 183 L HN 0.497 nan 8.230 nan 0.000 0.438 184 D N 0.362 120.762 120.400 0.000 0.000 2.966 184 D HA 0.222 4.862 4.640 -0.000 0.000 0.222 184 D C -2.335 173.975 176.300 0.015 0.000 1.292 184 D CA -1.460 52.540 54.000 0.000 0.000 0.907 184 D CB 2.831 43.601 40.800 -0.050 0.000 1.621 184 D HN 0.080 nan 8.370 nan 0.000 0.557 185 P HA 0.095 nan 4.420 nan 0.000 0.236 185 P C 0.808 178.136 177.300 0.047 0.000 1.172 185 P CA 0.727 63.834 63.100 0.011 0.000 0.759 185 P CB -0.058 31.634 31.700 -0.014 0.000 0.843 186 G N 1.057 109.878 108.800 0.036 0.000 2.372 186 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.297 186 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.297 186 G C 0.092 175.110 174.900 0.198 0.000 1.005 186 G CA -0.498 44.633 45.100 0.052 0.000 1.173 186 G HN 0.212 nan 8.290 nan 0.000 0.511 187 I N 0.111 120.755 120.570 0.123 0.000 2.683 187 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 187 I C 1.760 177.914 176.117 0.060 0.000 1.175 187 I CA 1.630 62.926 61.300 -0.005 0.000 1.429 187 I CB 0.128 38.084 38.000 -0.072 0.000 1.371 187 I HN 1.314 nan 8.210 nan 0.000 0.569 188 G N 5.669 114.405 108.800 -0.106 0.000 2.176 188 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.253 188 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.253 188 G C -0.056 174.625 174.900 -0.365 0.000 0.979 188 G CA -0.372 44.613 45.100 -0.192 0.000 0.641 188 G HN 0.423 nan 8.290 nan 0.000 0.530 189 F N -0.141 119.762 119.950 -0.078 0.000 2.482 189 F HA 0.650 5.177 4.527 0.000 0.000 0.331 189 F C 1.032 176.805 175.800 -0.045 0.000 1.115 189 F CA -0.133 57.804 58.000 -0.105 0.000 0.955 189 F CB 2.068 40.942 39.000 -0.210 0.000 1.136 189 F HN 0.952 nan 8.300 nan 0.000 0.452 190 A N 2.239 125.138 122.820 0.132 0.000 2.799 190 A HA -0.254 4.066 4.320 -0.000 0.000 0.287 190 A C -0.118 177.618 177.584 0.254 0.000 1.484 190 A CA 1.091 53.220 52.037 0.154 0.000 0.813 190 A CB -2.232 16.857 19.000 0.148 0.000 1.009 190 A HN 0.700 nan 8.150 nan 0.000 0.545 191 K N -0.077 120.406 120.400 0.138 0.000 2.513 191 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 191 K C 0.349 176.956 176.600 0.012 0.000 0.939 191 K CA -0.042 56.302 56.287 0.096 0.000 0.793 191 K CB 1.822 34.314 32.500 -0.014 0.000 1.241 191 K HN 0.557 nan 8.250 nan 0.000 0.431 192 T N -0.744 113.820 114.554 0.018 0.000 2.795 192 T HA 0.101 4.451 4.350 -0.000 0.000 0.314 192 T C -1.762 172.891 174.700 -0.078 0.000 1.069 192 T CA -1.089 60.992 62.100 -0.031 0.000 1.071 192 T CB 0.454 69.315 68.868 -0.011 0.000 0.988 192 T HN 0.203 nan 8.240 nan 0.000 0.543 193 P HA -0.076 nan 4.420 nan 0.000 0.218 193 P C 1.603 178.893 177.300 -0.017 0.000 1.148 193 P CA 0.885 63.922 63.100 -0.105 0.000 0.822 193 P CB 0.091 31.524 31.700 -0.444 0.000 0.784 194 E N -0.361 119.827 120.200 -0.021 0.000 2.107 194 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 194 E C 2.080 178.659 176.600 -0.034 0.000 0.982 194 E CA 0.990 57.400 56.400 0.016 0.000 0.809 194 E CB -0.411 29.306 29.700 0.028 0.000 0.756 194 E HN 0.424 nan 8.360 nan 0.000 0.459 195 Q N 0.567 120.327 119.800 -0.068 0.000 2.096 195 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 195 Q C 1.944 177.834 176.000 -0.184 0.000 0.982 195 Q CA 1.069 56.793 55.803 -0.131 0.000 0.850 195 Q CB -0.154 28.499 28.738 -0.142 0.000 0.901 195 Q HN 0.197 nan 8.270 nan 0.000 0.422 196 N N 0.676 119.241 118.700 -0.225 0.000 2.104 196 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 196 N C 1.805 177.090 175.510 -0.375 0.000 1.024 196 N CA 1.141 53.926 53.050 -0.441 0.000 0.853 196 N CB -0.169 37.850 38.487 -0.780 0.000 1.008 196 N HN 0.256 nan 8.380 nan 0.000 0.424 197 L N 0.866 122.007 121.223 -0.137 0.000 2.179 197 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 197 L C 2.380 179.238 176.870 -0.019 0.000 1.096 197 L CA 0.723 55.572 54.840 0.015 0.000 0.779 197 L CB -0.314 41.818 42.059 0.121 0.000 0.922 197 L HN 0.187 nan 8.230 nan 0.000 0.443 198 E N 0.904 121.069 120.200 -0.058 0.000 2.072 198 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 198 E C 2.270 178.816 176.600 -0.091 0.000 0.985 198 E CA 1.162 57.522 56.400 -0.067 0.000 0.801 198 E CB 0.026 29.676 29.700 -0.083 0.000 0.750 198 E HN 0.429 nan 8.360 nan 0.000 0.452 199 A N 1.086 123.824 122.820 -0.137 0.000 1.902 199 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 199 A C 2.186 179.720 177.584 -0.083 0.000 1.181 199 A CA 1.575 53.530 52.037 -0.137 0.000 0.623 199 A CB -0.417 18.472 19.000 -0.184 0.000 0.818 199 A HN 0.287 nan 8.150 nan 0.000 0.443 200 M N -0.808 118.750 119.600 -0.070 0.000 2.080 200 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 200 M C 2.195 178.503 176.300 0.013 0.000 1.068 200 M CA 1.914 57.213 55.300 -0.000 0.000 1.109 200 M CB -1.192 31.448 32.600 0.067 0.000 1.342 200 M HN 0.564 nan 8.290 nan 0.000 0.405 201 R N 0.218 120.720 120.500 0.005 0.000 2.237 201 R HA -0.063 4.277 4.340 -0.000 0.000 0.219 201 R C 0.642 176.941 176.300 -0.002 0.000 1.080 201 R CA 0.953 57.058 56.100 0.008 0.000 0.995 201 R CB 0.101 30.405 30.300 0.007 0.000 0.875 201 R HN 0.414 nan 8.270 nan 0.000 0.462 202 N N -0.051 118.639 118.700 -0.016 0.000 2.241 202 N HA 0.029 4.769 4.740 -0.000 0.000 0.238 202 N C 0.841 176.343 175.510 -0.014 0.000 1.244 202 N CA -0.078 52.961 53.050 -0.019 0.000 0.880 202 N CB 0.662 39.128 38.487 -0.035 0.000 1.179 202 N HN 0.189 nan 8.380 nan 0.000 0.513 203 L N 1.684 122.905 121.223 -0.005 0.000 2.081 203 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 203 L C 2.676 179.561 176.870 0.025 0.000 1.080 203 L CA 1.512 56.358 54.840 0.009 0.000 0.754 203 L CB -0.112 41.962 42.059 0.025 0.000 0.893 203 L HN 0.259 nan 8.230 nan 0.000 0.433 204 E N 0.095 120.310 120.200 0.024 0.000 2.209 204 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 204 E C 1.688 178.305 176.600 0.029 0.000 0.993 204 E CA 1.332 57.750 56.400 0.030 0.000 0.819 204 E CB -0.550 29.162 29.700 0.021 0.000 0.745 204 E HN 0.618 nan 8.360 nan 0.000 0.477 205 Q N 0.455 120.265 119.800 0.017 0.000 2.217 205 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 205 Q C 2.442 178.465 176.000 0.038 0.000 0.988 205 Q CA 1.638 57.450 55.803 0.017 0.000 0.878 205 Q CB -0.279 28.458 28.738 -0.001 0.000 0.909 205 Q HN 0.418 nan 8.270 nan 0.000 0.424 206 L N 0.476 121.730 121.223 0.051 0.000 2.376 206 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 206 L C 1.445 178.391 176.870 0.127 0.000 1.133 206 L CA 0.310 55.201 54.840 0.086 0.000 0.816 206 L CB -0.620 41.491 42.059 0.087 0.000 0.933 206 L HN 0.215 nan 8.230 nan 0.000 0.449 207 N N 0.842 119.608 118.700 0.110 0.000 2.272 207 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 207 N C 1.970 177.535 175.510 0.091 0.000 1.014 207 N CA 1.550 54.671 53.050 0.118 0.000 0.870 207 N CB -0.502 38.031 38.487 0.076 0.000 0.975 207 N HN 0.416 nan 8.380 nan 0.000 0.433 208 V N -1.306 118.648 119.914 0.068 0.000 2.759 208 V HA -0.029 4.091 4.120 -0.000 0.000 0.256 208 V C 1.787 177.924 176.094 0.072 0.000 1.080 208 V CA 1.101 63.428 62.300 0.045 0.000 1.101 208 V CB -0.849 30.989 31.823 0.025 0.000 0.698 208 V HN 0.150 nan 8.190 nan 0.000 0.477 209 L N 1.334 122.642 121.223 0.142 0.000 2.465 209 L HA 0.278 4.618 4.340 -0.000 0.000 0.224 209 L C 2.130 179.083 176.870 0.139 0.000 1.145 209 L CA 1.055 56.028 54.840 0.222 0.000 0.834 209 L CB -0.828 41.447 42.059 0.361 0.000 0.944 209 L HN 0.653 nan 8.230 nan 0.000 0.451 210 G N -1.533 107.312 108.800 0.075 0.000 2.157 210 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 210 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 210 G C -0.054 174.867 174.900 0.035 0.000 0.979 210 G CA -0.261 44.804 45.100 -0.058 0.000 0.650 210 G HN 0.303 nan 8.290 nan 0.000 0.529 211 Y N 0.299 120.839 120.300 0.399 0.000 2.528 211 Y HA 0.602 5.152 4.550 -0.000 0.000 0.335 211 Y C -1.971 174.145 175.900 0.360 0.000 1.093 211 Y CA -2.624 55.700 58.100 0.373 0.000 1.134 211 Y CB 1.394 39.972 38.460 0.196 0.000 1.253 211 Y HN -0.064 nan 8.280 nan 0.000 0.478 212 P HA 0.084 nan 4.420 nan 0.000 0.268 212 P C -1.003 176.431 177.300 0.224 0.000 1.205 212 P CA -0.051 63.055 63.100 0.010 0.000 0.771 212 P CB 0.713 32.239 31.700 -0.291 0.000 0.858 213 V N 4.287 124.357 119.914 0.259 0.000 2.459 213 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 213 V C 0.178 176.458 176.094 0.310 0.000 1.029 213 V CA -0.715 61.724 62.300 0.232 0.000 0.874 213 V CB 1.551 33.486 31.823 0.188 0.000 0.985 213 V HN 0.417 nan 8.190 nan 0.000 0.438 214 L N 5.442 126.790 121.223 0.209 0.000 2.295 214 L HA 0.691 5.031 4.340 -0.000 0.000 0.285 214 L C -0.910 176.029 176.870 0.114 0.000 1.035 214 L CA -0.478 54.472 54.840 0.184 0.000 0.806 214 L CB 1.439 43.464 42.059 -0.057 0.000 1.214 214 L HN 0.627 nan 8.230 nan 0.000 0.426 215 L N 4.903 126.203 121.223 0.130 0.000 2.296 215 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 215 L C -0.001 176.929 176.870 0.100 0.000 1.023 215 L CA 0.051 54.953 54.840 0.104 0.000 0.812 215 L CB 1.544 43.670 42.059 0.111 0.000 1.223 215 L HN 0.637 nan 8.230 nan 0.000 0.421 216 G N 1.690 110.549 108.800 0.099 0.000 2.788 216 G HA2 0.431 4.391 3.960 -0.000 0.000 0.327 216 G HA3 0.431 4.391 3.960 -0.000 0.000 0.327 216 G C 0.266 175.267 174.900 0.168 0.000 1.249 216 G CA 0.258 45.426 45.100 0.114 0.000 1.063 216 G HN 0.740 nan 8.290 nan 0.000 0.497 217 T N -1.725 112.942 114.554 0.188 0.000 3.091 217 T HA 0.265 4.615 4.350 -0.000 0.000 0.277 217 T C 1.082 175.916 174.700 0.223 0.000 0.996 217 T CA -0.142 62.129 62.100 0.285 0.000 0.897 217 T CB 0.466 69.543 68.868 0.348 0.000 1.109 217 T HN 0.359 nan 8.240 nan 0.000 0.534 218 S N 2.228 118.042 115.700 0.191 0.000 2.571 218 S HA 0.159 4.629 4.470 -0.000 0.000 0.297 218 S C 0.892 175.621 174.600 0.216 0.000 1.234 218 S CA -0.119 58.216 58.200 0.225 0.000 1.120 218 S CB -0.563 62.822 63.200 0.308 0.000 0.923 218 S HN 0.610 nan 8.310 nan 0.000 0.504 219 R N 1.067 121.613 120.500 0.075 0.000 3.953 219 R HA -0.165 4.175 4.340 -0.000 0.000 0.340 219 R C -0.195 176.097 176.300 -0.014 0.000 1.195 219 R CA 1.033 57.120 56.100 -0.022 0.000 0.929 219 R CB -1.818 28.405 30.300 -0.128 0.000 1.402 219 R HN 0.580 nan 8.270 nan 0.000 0.540 220 K N 0.334 120.755 120.400 0.035 0.000 2.258 220 K HA 0.101 4.421 4.320 -0.000 0.000 0.264 220 K C 1.327 177.951 176.600 0.040 0.000 1.007 220 K CA 0.492 56.836 56.287 0.095 0.000 0.941 220 K CB 0.945 33.611 32.500 0.278 0.000 0.966 220 K HN 0.036 nan 8.250 nan 0.000 0.480 221 S N 2.298 118.039 115.700 0.069 0.000 2.400 221 S HA -0.237 4.233 4.470 -0.000 0.000 0.234 221 S C 1.678 176.356 174.600 0.131 0.000 1.049 221 S CA 2.071 60.310 58.200 0.066 0.000 1.039 221 S CB -0.422 62.804 63.200 0.044 0.000 0.856 221 S HN 0.607 nan 8.310 nan 0.000 0.465 222 F N 0.197 120.153 119.950 0.009 0.000 2.365 222 F HA 0.149 4.676 4.527 0.000 0.000 0.300 222 F C 1.747 177.598 175.800 0.086 0.000 1.090 222 F CA 0.668 58.701 58.000 0.054 0.000 1.408 222 F CB -0.443 38.572 39.000 0.026 0.000 1.060 222 F HN 0.190 nan 8.300 nan 0.000 0.534 223 I N 1.415 121.562 120.570 -0.704 0.000 2.315 223 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 223 I C 2.833 178.820 176.117 -0.217 0.000 1.117 223 I CA 1.327 62.284 61.300 -0.572 0.000 1.404 223 I CB -1.011 36.666 38.000 -0.540 0.000 1.071 223 I HN 0.384 nan 8.210 nan 0.000 0.419 224 G N -0.482 108.248 108.800 -0.117 0.000 2.408 224 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 224 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 224 G C 1.641 176.546 174.900 0.010 0.000 1.150 224 G CA 0.583 45.657 45.100 -0.043 0.000 0.776 224 G HN 0.440 nan 8.290 nan 0.000 0.542 225 H N 0.100 119.149 119.070 -0.034 0.000 2.389 225 H HA -0.009 4.547 4.556 -0.000 0.000 0.299 225 H C 2.436 177.761 175.328 -0.006 0.000 1.081 225 H CA 1.440 57.489 56.048 0.002 0.000 1.345 225 H CB 0.247 30.038 29.762 0.049 0.000 1.393 225 H HN 0.204 nan 8.280 nan 0.000 0.520 226 V N 1.048 120.912 119.914 -0.083 0.000 2.346 226 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 226 V C 2.764 178.783 176.094 -0.124 0.000 1.037 226 V CA 1.210 63.432 62.300 -0.129 0.000 1.029 226 V CB -0.302 31.493 31.823 -0.047 0.000 0.663 226 V HN 0.331 nan 8.190 nan 0.000 0.454 227 L N -0.399 120.764 121.223 -0.100 0.000 2.446 227 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 227 L C 0.782 177.609 176.870 -0.072 0.000 1.116 227 L CA 0.498 55.289 54.840 -0.082 0.000 0.844 227 L CB -0.219 41.792 42.059 -0.080 0.000 0.970 227 L HN 0.421 nan 8.230 nan 0.000 0.457 228 D N 1.357 121.712 120.400 -0.076 0.000 2.927 228 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 228 D C -0.885 175.389 176.300 -0.043 0.000 1.163 228 D CA 0.731 54.698 54.000 -0.056 0.000 0.801 228 D CB -0.950 39.816 40.800 -0.057 0.000 0.975 228 D HN 0.119 nan 8.370 nan 0.000 0.413 229 L N 1.402 122.599 121.223 -0.042 0.000 2.482 229 L HA 0.549 4.889 4.340 -0.000 0.000 0.263 229 L C -1.955 174.892 176.870 -0.040 0.000 0.957 229 L CA -1.696 53.119 54.840 -0.042 0.000 0.836 229 L CB 2.488 44.517 42.059 -0.050 0.000 1.324 229 L HN -0.052 nan 8.230 nan 0.000 0.406 230 P HA 0.022 nan 4.420 nan 0.000 0.274 230 P C 0.813 178.084 177.300 -0.049 0.000 1.256 230 P CA -0.250 62.829 63.100 -0.036 0.000 0.795 230 P CB 1.420 33.101 31.700 -0.031 0.000 1.038 231 V N 0.768 120.650 119.914 -0.053 0.000 2.453 231 V HA -0.215 3.905 4.120 -0.000 0.000 0.252 231 V C 2.185 178.227 176.094 -0.086 0.000 1.068 231 V CA 2.584 64.839 62.300 -0.075 0.000 1.070 231 V CB -1.158 30.617 31.823 -0.081 0.000 0.664 231 V HN 0.729 nan 8.190 nan 0.000 0.461 232 E N -0.634 119.524 120.200 -0.070 0.000 2.481 232 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 232 E C 0.900 177.467 176.600 -0.054 0.000 1.047 232 E CA 0.538 56.898 56.400 -0.066 0.000 0.867 232 E CB -0.143 29.524 29.700 -0.055 0.000 0.858 232 E HN 0.672 nan 8.360 nan 0.000 0.513 233 E N 1.186 121.355 120.200 -0.052 0.000 2.499 233 E HA 0.201 4.551 4.350 -0.000 0.000 0.207 233 E C 0.256 176.824 176.600 -0.054 0.000 1.034 233 E CA -0.137 56.236 56.400 -0.046 0.000 1.098 233 E CB 0.364 30.040 29.700 -0.041 0.000 1.148 233 E HN 0.231 nan 8.360 nan 0.000 0.447 234 R N 0.431 120.894 120.500 -0.061 0.000 2.586 234 R HA 0.163 4.503 4.340 -0.000 0.000 0.336 234 R C 1.535 177.800 176.300 -0.057 0.000 1.060 234 R CA -0.133 55.923 56.100 -0.072 0.000 1.079 234 R CB 0.271 30.517 30.300 -0.089 0.000 1.317 234 R HN 0.028 nan 8.270 nan 0.000 0.568 235 L N 1.065 122.264 121.223 -0.040 0.000 2.023 235 L HA -0.043 4.297 4.340 -0.000 0.000 0.205 235 L C 1.493 178.351 176.870 -0.020 0.000 1.073 235 L CA 1.998 56.825 54.840 -0.022 0.000 0.745 235 L CB -0.002 42.048 42.059 -0.015 0.000 0.900 235 L HN 0.001 nan 8.230 nan 0.000 0.435 236 E N 0.005 120.189 120.200 -0.026 0.000 2.058 236 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 236 E C 2.111 178.689 176.600 -0.037 0.000 0.997 236 E CA 1.444 57.829 56.400 -0.026 0.000 0.801 236 E CB -0.916 28.768 29.700 -0.026 0.000 0.746 236 E HN 0.620 nan 8.360 nan 0.000 0.450 237 G N -0.171 108.593 108.800 -0.061 0.000 2.422 237 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 237 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 237 G C 1.635 176.479 174.900 -0.093 0.000 1.146 237 G CA 1.334 46.377 45.100 -0.094 0.000 0.769 237 G HN 0.242 nan 8.290 nan 0.000 0.547 238 T N 1.011 115.526 114.554 -0.065 0.000 2.746 238 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 238 T C 2.502 177.208 174.700 0.010 0.000 1.039 238 T CA 1.362 63.451 62.100 -0.020 0.000 1.142 238 T CB -0.528 68.349 68.868 0.016 0.000 0.866 238 T HN 0.347 nan 8.240 nan 0.000 0.444 239 G N 1.272 110.074 108.800 0.004 0.000 2.440 239 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 239 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 239 G C 1.841 176.752 174.900 0.019 0.000 1.154 239 G CA 0.960 46.068 45.100 0.014 0.000 0.767 239 G HN 0.582 nan 8.290 nan 0.000 0.552 240 A N 0.794 123.618 122.820 0.008 0.000 1.877 240 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 240 A C 2.691 180.298 177.584 0.039 0.000 1.186 240 A CA 3.015 55.061 52.037 0.016 0.000 0.620 240 A CB -1.264 17.736 19.000 0.001 0.000 0.822 240 A HN 0.605 nan 8.150 nan 0.000 0.443 241 T N -2.523 112.060 114.554 0.048 0.000 2.746 241 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 241 T C 1.704 176.461 174.700 0.095 0.000 1.039 241 T CA 1.632 63.794 62.100 0.103 0.000 1.142 241 T CB -0.897 68.071 68.868 0.166 0.000 0.866 241 T HN 0.070 nan 8.240 nan 0.000 0.444 242 V N 1.081 121.041 119.914 0.076 0.000 2.332 242 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 242 V C 3.196 179.324 176.094 0.057 0.000 1.055 242 V CA 1.770 64.111 62.300 0.069 0.000 1.038 242 V CB -0.984 30.875 31.823 0.059 0.000 0.651 242 V HN 0.698 nan 8.190 nan 0.000 0.450 243 C N -0.821 118.507 119.300 0.046 0.000 2.432 243 C HA -0.114 4.346 4.460 -0.000 0.000 0.277 243 C C 2.612 177.627 174.990 0.041 0.000 1.249 243 C CA 0.929 59.970 59.018 0.038 0.000 1.725 243 C CB -1.024 26.733 27.740 0.029 0.000 2.028 243 C HN 0.569 nan 8.230 nan 0.000 0.477 244 L N 1.827 123.078 121.223 0.048 0.000 2.046 244 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 244 L C 2.486 179.389 176.870 0.054 0.000 1.077 244 L CA 2.332 57.202 54.840 0.050 0.000 0.747 244 L CB -1.360 40.734 42.059 0.057 0.000 0.896 244 L HN 0.371 nan 8.230 nan 0.000 0.432 245 G N -0.225 108.615 108.800 0.066 0.000 2.491 245 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 245 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 245 G C 1.635 176.572 174.900 0.061 0.000 1.180 245 G CA 1.397 46.538 45.100 0.070 0.000 0.774 245 G HN 0.484 nan 8.290 nan 0.000 0.562 246 I N 0.198 120.800 120.570 0.053 0.000 2.226 246 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 246 I C 2.703 178.841 176.117 0.036 0.000 1.100 246 I CA 1.185 62.510 61.300 0.042 0.000 1.374 246 I CB -0.196 37.824 38.000 0.034 0.000 1.057 246 I HN 0.159 nan 8.210 nan 0.000 0.413 247 E N 1.605 121.825 120.200 0.033 0.000 2.204 247 E HA -0.197 4.152 4.350 -0.000 0.000 0.194 247 E C 1.693 178.310 176.600 0.028 0.000 0.989 247 E CA 1.107 57.522 56.400 0.026 0.000 0.824 247 E CB 0.106 29.820 29.700 0.023 0.000 0.756 247 E HN 0.445 nan 8.360 nan 0.000 0.477 248 K N -1.050 119.372 120.400 0.036 0.000 2.505 248 K HA 0.053 4.373 4.320 -0.000 0.000 0.192 248 K C 0.845 177.474 176.600 0.048 0.000 1.025 248 K CA 0.477 56.787 56.287 0.038 0.000 1.086 248 K CB 0.442 32.965 32.500 0.039 0.000 0.840 248 K HN 0.241 nan 8.250 nan 0.000 0.514 249 G N 1.400 110.232 108.800 0.053 0.000 2.168 249 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.197 249 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.197 249 G C 0.389 175.353 174.900 0.106 0.000 0.997 249 G CA -0.168 44.977 45.100 0.074 0.000 0.658 249 G HN 0.399 nan 8.290 nan 0.000 0.513 250 C N -0.265 119.091 119.300 0.094 0.000 2.657 250 C HA 0.811 5.271 4.460 -0.000 0.000 0.404 250 C C 1.459 176.484 174.990 0.059 0.000 1.291 250 C CA 0.156 59.241 59.018 0.112 0.000 2.218 250 C CB 1.299 29.110 27.740 0.118 0.000 2.687 250 C HN 0.348 nan 8.230 nan 0.000 0.634 251 E N 0.010 120.223 120.200 0.022 0.000 2.389 251 E HA 0.330 4.680 4.350 -0.000 0.000 0.199 251 E C -0.455 175.827 176.600 -0.530 0.000 0.978 251 E CA 0.539 56.765 56.400 -0.289 0.000 0.912 251 E CB 0.185 29.596 29.700 -0.482 0.000 0.907 251 E HN 0.743 nan 8.360 nan 0.000 0.494 252 F N -0.644 119.310 119.950 0.006 0.000 2.601 252 F HA 0.483 5.010 4.527 -0.000 0.000 0.309 252 F C -0.641 175.174 175.800 0.025 0.000 1.089 252 F CA -1.640 56.366 58.000 0.009 0.000 0.940 252 F CB 1.636 40.631 39.000 -0.008 0.000 1.273 252 F HN -0.326 nan 8.300 nan 0.000 0.450 253 V N -0.164 119.885 119.914 0.225 0.000 2.709 253 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 253 V C -0.937 175.224 176.094 0.111 0.000 1.062 253 V CA -1.030 61.357 62.300 0.145 0.000 0.901 253 V CB 1.930 33.816 31.823 0.105 0.000 1.003 253 V HN 0.896 nan 8.190 nan 0.000 0.425 254 R N 3.355 123.898 120.500 0.072 0.000 2.239 254 R HA 0.760 5.100 4.340 -0.000 0.000 0.332 254 R C -0.901 175.394 176.300 -0.009 0.000 0.988 254 R CA -0.271 55.839 56.100 0.016 0.000 0.859 254 R CB 1.384 31.684 30.300 -0.001 0.000 1.148 254 R HN 1.124 nan 8.270 nan 0.000 0.482 255 V N 1.004 120.896 119.914 -0.036 0.000 3.040 255 V HA 0.442 4.562 4.120 -0.000 0.000 0.312 255 V C -0.143 175.904 176.094 -0.078 0.000 1.115 255 V CA -0.742 61.547 62.300 -0.017 0.000 0.998 255 V CB 2.005 33.852 31.823 0.040 0.000 1.042 255 V HN 0.811 nan 8.190 nan 0.000 0.433 256 H N 0.149 119.244 119.070 0.042 0.000 2.370 256 H HA 0.226 4.782 4.556 0.000 0.000 0.304 256 H C 0.386 175.744 175.328 0.050 0.000 1.055 256 H CA 1.346 57.429 56.048 0.057 0.000 1.373 256 H CB 0.180 29.975 29.762 0.055 0.000 1.423 256 H HN 0.718 nan 8.280 nan 0.000 0.533 257 D N 2.078 122.583 120.400 0.175 0.000 2.600 257 D HA -0.010 4.630 4.640 -0.000 0.000 0.226 257 D C 0.946 177.277 176.300 0.051 0.000 1.119 257 D CA 0.067 54.124 54.000 0.094 0.000 1.051 257 D CB 1.040 41.881 40.800 0.067 0.000 1.106 257 D HN 0.146 nan 8.370 nan 0.000 0.491 258 V N 1.769 121.703 119.914 0.034 0.000 2.295 258 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 258 V C 2.604 178.689 176.094 -0.015 0.000 1.049 258 V CA 1.606 63.899 62.300 -0.010 0.000 1.024 258 V CB -0.325 31.467 31.823 -0.051 0.000 0.648 258 V HN 0.397 nan 8.190 nan 0.000 0.447 259 K N 0.053 120.450 120.400 -0.005 0.000 2.020 259 K HA -0.278 4.042 4.320 -0.000 0.000 0.212 259 K C 2.123 178.723 176.600 0.000 0.000 1.050 259 K CA 2.231 58.514 56.287 -0.006 0.000 0.929 259 K CB -0.108 32.393 32.500 0.001 0.000 0.714 259 K HN 0.456 nan 8.250 nan 0.000 0.443 260 E N -0.096 120.110 120.200 0.009 0.000 2.072 260 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 260 E C 1.952 178.560 176.600 0.013 0.000 0.985 260 E CA 1.343 57.749 56.400 0.011 0.000 0.801 260 E CB 0.008 29.716 29.700 0.014 0.000 0.750 260 E HN 0.302 nan 8.360 nan 0.000 0.452 261 M N 0.079 119.689 119.600 0.017 0.000 2.288 261 M HA 0.024 4.504 4.480 -0.000 0.000 0.266 261 M C 2.094 178.405 176.300 0.019 0.000 1.072 261 M CA 1.004 56.318 55.300 0.022 0.000 1.132 261 M CB -0.729 31.890 32.600 0.032 0.000 1.386 261 M HN -0.029 nan 8.290 nan 0.000 0.432 262 S N 0.730 116.432 115.700 0.004 0.000 2.368 262 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 262 S C 2.012 176.620 174.600 0.013 0.000 1.030 262 S CA 1.176 59.377 58.200 0.002 0.000 0.999 262 S CB -0.281 62.902 63.200 -0.028 0.000 0.844 262 S HN 0.471 nan 8.310 nan 0.000 0.459 263 R N 0.517 121.022 120.500 0.008 0.000 2.092 263 R HA 0.098 4.438 4.340 -0.000 0.000 0.231 263 R C 2.425 178.733 176.300 0.014 0.000 1.119 263 R CA 1.244 57.351 56.100 0.010 0.000 0.970 263 R CB -0.292 30.012 30.300 0.007 0.000 0.864 263 R HN 0.403 nan 8.270 nan 0.000 0.440 264 M N -0.110 119.499 119.600 0.016 0.000 2.123 264 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 264 M C 2.570 178.883 176.300 0.021 0.000 1.069 264 M CA 1.474 56.785 55.300 0.017 0.000 1.133 264 M CB -0.338 32.273 32.600 0.019 0.000 1.356 264 M HN 0.231 nan 8.290 nan 0.000 0.415 265 A N 0.962 123.798 122.820 0.027 0.000 1.896 265 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 265 A C 2.133 179.732 177.584 0.025 0.000 1.206 265 A CA 2.550 54.606 52.037 0.031 0.000 0.647 265 A CB -0.898 18.128 19.000 0.044 0.000 0.828 265 A HN 0.502 nan 8.150 nan 0.000 0.455 266 K N -1.652 118.763 120.400 0.026 0.000 2.097 266 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 266 K C 2.059 178.667 176.600 0.014 0.000 1.050 266 K CA 1.709 58.009 56.287 0.021 0.000 0.938 266 K CB -0.206 32.309 32.500 0.024 0.000 0.718 266 K HN 0.403 nan 8.250 nan 0.000 0.442 267 M N 0.425 120.033 119.600 0.013 0.000 2.156 267 M HA -0.088 4.392 4.480 -0.000 0.000 0.264 267 M C 1.825 178.130 176.300 0.009 0.000 1.067 267 M CA 1.333 56.638 55.300 0.009 0.000 1.131 267 M CB -0.035 32.571 32.600 0.009 0.000 1.368 267 M HN 0.132 nan 8.290 nan 0.000 0.416 268 M N 0.325 119.933 119.600 0.012 0.000 2.065 268 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 268 M C 1.750 178.054 176.300 0.008 0.000 1.071 268 M CA 1.855 57.162 55.300 0.012 0.000 1.109 268 M CB -1.748 30.862 32.600 0.017 0.000 1.313 268 M HN 0.236 nan 8.290 nan 0.000 0.408 269 D N 0.634 121.038 120.400 0.007 0.000 2.154 269 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 269 D C 1.944 178.243 176.300 -0.001 0.000 1.003 269 D CA 2.051 56.051 54.000 0.000 0.000 0.849 269 D CB -0.429 40.369 40.800 -0.003 0.000 0.942 269 D HN 0.406 nan 8.370 nan 0.000 0.446 270 A N 0.292 123.112 122.820 0.001 0.000 1.908 270 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 270 A C 2.319 179.902 177.584 -0.001 0.000 1.181 270 A CA 1.715 53.752 52.037 -0.000 0.000 0.627 270 A CB -0.500 18.501 19.000 0.001 0.000 0.818 270 A HN 0.186 nan 8.150 nan 0.000 0.445 271 M N -0.489 119.111 119.600 0.001 0.000 2.134 271 M HA 0.017 4.497 4.480 -0.000 0.000 0.262 271 M C 2.121 178.420 176.300 -0.001 0.000 1.076 271 M CA 1.616 56.916 55.300 0.001 0.000 1.143 271 M CB -0.450 32.152 32.600 0.003 0.000 1.346 271 M HN 0.636 nan 8.290 nan 0.000 0.421 272 I N -1.958 118.612 120.570 -0.000 0.000 3.334 272 I HA 0.159 4.329 4.170 -0.000 0.000 0.282 272 I C 0.972 177.085 176.117 -0.006 0.000 1.313 272 I CA 0.795 62.094 61.300 -0.002 0.000 1.396 272 I CB -0.998 37.003 38.000 0.001 0.000 1.054 272 I HN 0.519 nan 8.210 nan 0.000 0.495 273 G N 2.228 111.024 108.800 -0.007 0.000 2.160 273 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 273 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 273 G C 0.153 175.045 174.900 -0.013 0.000 1.022 273 G CA 0.542 45.636 45.100 -0.010 0.000 0.741 273 G HN 0.766 nan 8.290 nan 0.000 0.508 274 K N 0.000 120.393 120.400 -0.012 0.000 2.780 274 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 274 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 274 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 274 K HN 0.000 nan 8.250 nan 0.000 0.543