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 2f36_1_C DATA FIRST_RESID 5 DATA SEQUENCE TLIVTTILEE PYVMYRKSDK PLYGNDRFEG YCLDLLKELS NILGFLYDVK DATA SEQUENCE LVPDGKYGAQ NDKGEWNGMV KELIDHRADL AVAPLTITYV REKVIDFSKP DATA SEQUENCE FMTLGISILY RKGTPIDSAD DLAKQTKIEY GAVRDGSTMT FFKKSKISTY DATA SEQUENCE EKMWAFMSSR QQSALVKNSD EGIQRVLTTD YALLMESTSI EYVTQRNcNL DATA SEQUENCE TQIGGLIDSK GYGVGTPIGS PYRDKITIAI LQLQEEGKLH MMKEKWWRGN DATA SEQUENCE GcPS 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.712 174.700 0.020 0.000 1.109 5 T CA 0.000 62.127 62.100 0.045 0.000 1.349 5 T CB 0.000 68.910 68.868 0.070 0.000 0.612 6 L N 3.445 124.670 121.223 0.004 0.000 2.380 6 L HA 0.414 4.754 4.340 0.001 0.000 0.273 6 L C -0.466 176.372 176.870 -0.054 0.000 1.138 6 L CA -0.574 54.197 54.840 -0.115 0.000 0.832 6 L CB 0.345 42.163 42.059 -0.402 0.000 1.124 6 L HN 0.347 nan 8.230 nan 0.000 0.454 7 I N 4.139 124.657 120.570 -0.087 0.000 2.315 7 I HA 0.224 4.395 4.170 0.001 0.000 0.291 7 I C 0.100 176.151 176.117 -0.110 0.000 1.006 7 I CA -0.361 60.902 61.300 -0.061 0.000 1.265 7 I CB 1.409 39.377 38.000 -0.053 0.000 1.387 7 I HN 0.192 nan 8.210 nan 0.000 0.475 8 V N 5.674 125.536 119.914 -0.086 0.000 2.347 8 V HA 0.237 4.358 4.120 0.001 0.000 0.280 8 V C 0.575 176.583 176.094 -0.144 0.000 1.021 8 V CA -0.521 61.696 62.300 -0.138 0.000 0.847 8 V CB 1.634 33.374 31.823 -0.139 0.000 0.990 8 V HN 0.825 nan 8.190 nan 0.000 0.444 9 T N 4.027 118.488 114.554 -0.154 0.000 2.869 9 T HA 0.532 4.883 4.350 0.001 0.000 0.295 9 T C -0.070 174.516 174.700 -0.190 0.000 0.987 9 T CA 0.326 62.332 62.100 -0.157 0.000 1.109 9 T CB 1.066 69.853 68.868 -0.136 0.000 0.932 9 T HN 0.916 nan 8.240 nan 0.000 0.518 10 T N 3.499 117.918 114.554 -0.224 0.000 2.645 10 T HA 0.706 5.057 4.350 0.001 0.000 0.300 10 T C -1.811 172.719 174.700 -0.283 0.000 1.210 10 T CA -0.665 61.278 62.100 -0.262 0.000 1.034 10 T CB 1.065 69.744 68.868 -0.315 0.000 1.537 10 T HN 0.688 nan 8.240 nan 0.000 0.492 11 I N 1.273 121.660 120.570 -0.305 0.000 2.841 11 I HA 0.478 4.648 4.170 0.001 0.000 0.298 11 I C -1.304 174.671 176.117 -0.237 0.000 1.304 11 I CA -1.176 59.940 61.300 -0.307 0.000 1.019 11 I CB 1.740 39.436 38.000 -0.508 0.000 1.282 11 I HN 0.600 nan 8.210 nan 0.000 0.432 12 L N 5.544 126.672 121.223 -0.158 0.000 2.410 12 L HA 0.340 4.681 4.340 0.001 0.000 0.273 12 L C -0.574 176.273 176.870 -0.038 0.000 1.144 12 L CA 0.420 55.211 54.840 -0.082 0.000 0.863 12 L CB 0.285 42.338 42.059 -0.010 0.000 1.140 12 L HN 0.490 nan 8.230 nan 0.000 0.463 13 E N 2.517 122.714 120.200 -0.005 0.000 2.531 13 E HA 0.110 4.461 4.350 0.001 0.000 0.323 13 E C -1.078 175.567 176.600 0.076 0.000 0.908 13 E CA -0.383 56.059 56.400 0.070 0.000 0.792 13 E CB 1.125 30.880 29.700 0.092 0.000 1.360 13 E HN 0.507 nan 8.360 nan 0.000 0.394 14 E N 4.989 125.175 120.200 -0.024 0.000 2.360 14 E HA 0.225 4.575 4.350 0.001 0.000 0.269 14 E C -1.731 174.488 176.600 -0.635 0.000 1.022 14 E CA -1.690 54.559 56.400 -0.252 0.000 0.887 14 E CB 0.824 30.438 29.700 -0.144 0.000 0.990 14 E HN 0.241 nan 8.360 nan 0.000 0.426 15 P HA 0.093 nan 4.420 nan 0.000 0.257 15 P C -0.475 176.386 177.300 -0.732 0.000 1.737 15 P CA 0.044 62.619 63.100 -0.875 0.000 1.130 15 P CB -0.044 31.014 31.700 -1.070 0.000 1.572 16 Y N -0.483 119.572 120.300 -0.407 0.000 2.301 16 Y HA 0.123 4.674 4.550 0.002 0.000 0.295 16 Y C 1.260 176.979 175.900 -0.302 0.000 1.119 16 Y CA 0.564 58.504 58.100 -0.268 0.000 1.162 16 Y CB 0.160 38.537 38.460 -0.138 0.000 1.046 16 Y HN -0.259 nan 8.280 nan 0.000 0.538 17 V N 1.548 121.415 119.914 -0.077 0.000 2.567 17 V HA 0.367 4.487 4.120 0.001 0.000 0.298 17 V C -0.688 175.352 176.094 -0.089 0.000 1.047 17 V CA -0.880 61.344 62.300 -0.126 0.000 0.880 17 V CB 1.521 33.253 31.823 -0.151 0.000 1.009 17 V HN 0.114 nan 8.190 nan 0.000 0.429 18 M N 3.331 122.898 119.600 -0.056 0.000 2.593 18 M HA 0.593 5.074 4.480 0.001 0.000 0.290 18 M C -1.408 174.929 176.300 0.062 0.000 1.244 18 M CA -0.656 54.651 55.300 0.011 0.000 0.857 18 M CB 2.928 35.538 32.600 0.018 0.000 1.738 18 M HN 0.474 nan 8.290 nan 0.000 0.461 19 Y N 1.021 121.363 120.300 0.071 0.000 2.359 19 Y HA 0.299 4.850 4.550 0.001 0.000 0.330 19 Y C 0.600 176.489 175.900 -0.019 0.000 1.143 19 Y CA -0.025 58.049 58.100 -0.043 0.000 1.318 19 Y CB 0.648 39.054 38.460 -0.090 0.000 1.234 19 Y HN 0.499 nan 8.280 nan 0.000 0.522 20 R N 3.724 124.296 120.500 0.120 0.000 2.543 20 R HA 0.097 4.437 4.340 0.001 0.000 0.277 20 R C -0.670 175.677 176.300 0.079 0.000 1.074 20 R CA -0.684 55.478 56.100 0.104 0.000 1.076 20 R CB 0.461 30.811 30.300 0.084 0.000 0.993 20 R HN 0.497 nan 8.270 nan 0.000 0.459 21 K N 2.171 122.616 120.400 0.076 0.000 2.297 21 K HA 0.173 4.494 4.320 0.001 0.000 0.286 21 K C -0.694 175.925 176.600 0.031 0.000 1.053 21 K CA -0.037 56.277 56.287 0.046 0.000 0.940 21 K CB 1.488 34.017 32.500 0.048 0.000 1.019 21 K HN 0.567 nan 8.250 nan 0.000 0.475 22 S N 1.868 117.574 115.700 0.010 0.000 2.583 22 S HA 0.123 4.593 4.470 0.001 0.000 0.294 22 S C -0.575 174.020 174.600 -0.008 0.000 1.121 22 S CA -0.651 57.554 58.200 0.007 0.000 0.910 22 S CB 0.821 64.030 63.200 0.015 0.000 1.102 22 S HN 0.502 nan 8.310 nan 0.000 0.451 23 D N 1.873 122.271 120.400 -0.003 0.000 2.355 23 D HA 0.070 4.711 4.640 0.001 0.000 0.218 23 D C 0.596 176.892 176.300 -0.006 0.000 1.004 23 D CA 0.460 54.455 54.000 -0.009 0.000 0.880 23 D CB 0.329 41.126 40.800 -0.005 0.000 0.911 23 D HN 0.312 nan 8.370 nan 0.000 0.528 24 K N 1.535 121.938 120.400 0.004 0.000 2.148 24 K HA 0.288 4.608 4.320 0.001 0.000 0.239 24 K C -2.623 173.984 176.600 0.012 0.000 1.018 24 K CA -1.668 54.630 56.287 0.018 0.000 0.923 24 K CB 0.888 33.407 32.500 0.032 0.000 1.117 24 K HN -0.208 nan 8.250 nan 0.000 0.477 25 P HA 0.259 nan 4.420 nan 0.000 0.281 25 P C -0.928 176.410 177.300 0.064 0.000 1.286 25 P CA 0.011 63.114 63.100 0.005 0.000 0.772 25 P CB 0.303 32.063 31.700 0.101 0.000 0.862 26 L N 4.912 126.100 121.223 -0.058 0.000 2.298 26 L HA 0.438 4.778 4.340 0.001 0.000 0.284 26 L C -0.382 176.443 176.870 -0.074 0.000 1.013 26 L CA -0.798 54.055 54.840 0.023 0.000 0.824 26 L CB 0.656 42.711 42.059 -0.007 0.000 1.221 26 L HN 0.325 nan 8.230 nan 0.000 0.418 27 Y N 1.116 121.407 120.300 -0.014 0.000 2.528 27 Y HA 0.714 5.264 4.550 0.001 0.000 0.335 27 Y C 1.084 176.991 175.900 0.011 0.000 1.093 27 Y CA 0.143 58.240 58.100 -0.004 0.000 1.134 27 Y CB 1.748 40.206 38.460 -0.004 0.000 1.253 27 Y HN 0.754 nan 8.280 nan 0.000 0.478 28 G N 1.651 110.547 108.800 0.160 0.000 2.594 28 G HA2 -0.402 3.558 3.960 0.001 0.000 0.297 28 G HA3 -0.402 3.558 3.960 0.001 0.000 0.297 28 G C 0.863 175.871 174.900 0.180 0.000 1.273 28 G CA 0.615 45.802 45.100 0.146 0.000 0.974 28 G HN 0.704 nan 8.290 nan 0.000 0.552 29 N N 1.330 120.121 118.700 0.151 0.000 2.272 29 N HA -0.065 4.676 4.740 0.001 0.000 0.185 29 N C 1.523 177.168 175.510 0.226 0.000 1.014 29 N CA 1.677 54.861 53.050 0.223 0.000 0.870 29 N CB -0.419 38.114 38.487 0.076 0.000 0.975 29 N HN 0.542 nan 8.380 nan 0.000 0.433 30 D N 0.510 120.991 120.400 0.135 0.000 2.310 30 D HA -0.054 4.587 4.640 0.001 0.000 0.212 30 D C 1.587 177.919 176.300 0.054 0.000 0.965 30 D CA 0.421 54.483 54.000 0.104 0.000 0.879 30 D CB -0.116 40.740 40.800 0.095 0.000 0.921 30 D HN 0.320 nan 8.370 nan 0.000 0.510 31 R N -0.731 119.751 120.500 -0.029 0.000 2.285 31 R HA 0.050 4.390 4.340 0.001 0.000 0.213 31 R C 0.051 176.080 176.300 -0.451 0.000 1.068 31 R CA 0.434 56.377 56.100 -0.261 0.000 1.004 31 R CB 0.078 30.087 30.300 -0.485 0.000 0.873 31 R HN 0.143 nan 8.270 nan 0.000 0.467 32 F N 0.086 120.062 119.950 0.042 0.000 2.561 32 F HA 0.314 4.842 4.527 0.001 0.000 0.321 32 F C 0.164 175.962 175.800 -0.003 0.000 1.065 32 F CA -1.141 56.839 58.000 -0.033 0.000 0.934 32 F CB 1.757 40.694 39.000 -0.104 0.000 1.215 32 F HN -0.091 nan 8.300 nan 0.000 0.471 33 E N 0.612 120.903 120.200 0.153 0.000 2.449 33 E HA 0.839 5.189 4.350 0.001 0.000 0.278 33 E C -0.818 175.639 176.600 -0.239 0.000 0.992 33 E CA -1.305 55.135 56.400 0.068 0.000 0.807 33 E CB 2.579 32.413 29.700 0.223 0.000 1.350 33 E HN 0.979 nan 8.360 nan 0.000 0.462 34 G N -0.170 108.180 108.800 -0.750 0.000 2.339 34 G HA2 -0.143 3.817 3.960 0.001 0.000 0.381 34 G HA3 -0.143 3.817 3.960 0.001 0.000 0.381 34 G C -0.493 173.577 174.900 -1.383 0.000 1.400 34 G CA -0.321 43.872 45.100 -1.512 0.000 1.002 34 G HN 0.698 nan 8.290 nan 0.000 0.633 35 Y N -0.103 119.226 120.300 -1.619 0.000 2.102 35 Y HA -0.248 4.302 4.550 0.001 0.000 0.280 35 Y C 3.024 178.742 175.900 -0.304 0.000 1.178 35 Y CA 3.237 60.895 58.100 -0.735 0.000 1.146 35 Y CB -0.289 38.051 38.460 -0.201 0.000 0.968 35 Y HN 0.592 nan 8.280 nan 0.000 0.504 36 C N -0.076 119.244 119.300 0.034 0.000 2.432 36 C HA -0.117 4.344 4.460 0.001 0.000 0.280 36 C C 2.631 177.506 174.990 -0.191 0.000 1.353 36 C CA 0.902 59.890 59.018 -0.050 0.000 1.766 36 C CB -1.452 26.283 27.740 -0.008 0.000 1.924 36 C HN 0.593 nan 8.230 nan 0.000 0.509 37 L N 0.484 121.589 121.223 -0.196 0.000 2.156 37 L HA -0.086 4.254 4.340 0.001 0.000 0.208 37 L C 2.121 178.938 176.870 -0.088 0.000 1.095 37 L CA 1.464 56.234 54.840 -0.117 0.000 0.770 37 L CB -0.510 41.517 42.059 -0.053 0.000 0.914 37 L HN 0.241 nan 8.230 nan 0.000 0.439 38 D N -0.522 119.807 120.400 -0.118 0.000 2.149 38 D HA -0.135 4.506 4.640 0.001 0.000 0.201 38 D C 2.072 178.270 176.300 -0.169 0.000 0.972 38 D CA 0.793 54.756 54.000 -0.062 0.000 0.835 38 D CB -0.101 40.718 40.800 0.032 0.000 0.966 38 D HN 0.093 nan 8.370 nan 0.000 0.476 39 L N 0.648 121.684 121.223 -0.311 0.000 2.042 39 L HA -0.118 4.222 4.340 0.001 0.000 0.210 39 L C 2.008 178.735 176.870 -0.237 0.000 1.076 39 L CA 1.293 55.937 54.840 -0.328 0.000 0.749 39 L CB -0.660 41.119 42.059 -0.466 0.000 0.893 39 L HN 0.004 nan 8.230 nan 0.000 0.432 40 L N -0.371 120.708 121.223 -0.241 0.000 2.083 40 L HA -0.206 4.135 4.340 0.001 0.000 0.209 40 L C 2.444 179.152 176.870 -0.270 0.000 1.083 40 L CA 1.789 56.455 54.840 -0.291 0.000 0.752 40 L CB -0.787 41.050 42.059 -0.369 0.000 0.899 40 L HN 0.313 nan 8.230 nan 0.000 0.433 41 K N -0.859 119.471 120.400 -0.117 0.000 2.025 41 K HA -0.140 4.180 4.320 0.001 0.000 0.207 41 K C 1.919 178.460 176.600 -0.099 0.000 1.049 41 K CA 1.265 57.536 56.287 -0.026 0.000 0.933 41 K CB -0.300 32.221 32.500 0.034 0.000 0.714 41 K HN 0.306 nan 8.250 nan 0.000 0.438 42 E N 1.367 121.505 120.200 -0.104 0.000 2.049 42 E HA -0.199 4.152 4.350 0.001 0.000 0.198 42 E C 2.212 178.734 176.600 -0.131 0.000 1.007 42 E CA 1.237 57.578 56.400 -0.098 0.000 0.809 42 E CB -0.367 29.281 29.700 -0.087 0.000 0.749 42 E HN 0.294 nan 8.360 nan 0.000 0.450 43 L N 1.210 122.341 121.223 -0.153 0.000 2.042 43 L HA -0.198 4.142 4.340 0.001 0.000 0.210 43 L C 2.752 179.369 176.870 -0.422 0.000 1.076 43 L CA 1.563 56.316 54.840 -0.146 0.000 0.749 43 L CB -0.588 41.458 42.059 -0.022 0.000 0.893 43 L HN 0.153 nan 8.230 nan 0.000 0.432 44 S N -0.639 114.663 115.700 -0.663 0.000 2.402 44 S HA -0.117 4.353 4.470 0.001 0.000 0.229 44 S C 1.772 176.053 174.600 -0.532 0.000 1.021 44 S CA 0.989 58.512 58.200 -1.129 0.000 0.974 44 S CB -0.358 62.469 63.200 -0.622 0.000 0.800 44 S HN 0.408 nan 8.310 nan 0.000 0.484 45 N N 1.990 120.526 118.700 -0.273 0.000 2.135 45 N HA 0.077 4.818 4.740 0.001 0.000 0.186 45 N C 1.756 177.196 175.510 -0.116 0.000 1.027 45 N CA 1.326 54.287 53.050 -0.147 0.000 0.849 45 N CB -0.418 38.017 38.487 -0.086 0.000 1.002 45 N HN 0.367 nan 8.380 nan 0.000 0.425 46 I N 1.143 121.648 120.570 -0.109 0.000 2.252 46 I HA -0.137 4.034 4.170 0.001 0.000 0.245 46 I C 2.013 178.117 176.117 -0.022 0.000 1.102 46 I CA 1.021 62.292 61.300 -0.048 0.000 1.385 46 I CB -0.910 37.077 38.000 -0.021 0.000 1.064 46 I HN 0.094 nan 8.210 nan 0.000 0.414 47 L N -0.011 121.183 121.223 -0.048 0.000 2.463 47 L HA 0.277 4.618 4.340 0.001 0.000 0.219 47 L C 1.109 178.024 176.870 0.074 0.000 1.088 47 L CA 0.511 55.400 54.840 0.080 0.000 0.849 47 L CB -0.376 41.855 42.059 0.286 0.000 1.012 47 L HN 0.422 nan 8.230 nan 0.000 0.468 48 G N 1.959 110.700 108.800 -0.098 0.000 2.417 48 G HA2 -0.277 3.684 3.960 0.001 0.000 0.291 48 G HA3 -0.277 3.684 3.960 0.001 0.000 0.291 48 G C -0.369 174.589 174.900 0.097 0.000 1.094 48 G CA 0.191 45.270 45.100 -0.036 0.000 1.146 48 G HN 0.320 nan 8.290 nan 0.000 0.519 49 F N -1.449 118.551 119.950 0.084 0.000 2.603 49 F HA 0.879 5.407 4.527 0.001 0.000 0.317 49 F C -0.292 175.573 175.800 0.107 0.000 1.066 49 F CA -2.570 55.478 58.000 0.079 0.000 0.941 49 F CB 1.189 40.192 39.000 0.006 0.000 1.291 49 F HN 0.113 nan 8.300 nan 0.000 0.472 50 L N 2.269 123.734 121.223 0.404 0.000 2.375 50 L HA 0.616 4.956 4.340 0.001 0.000 0.268 50 L C -0.918 176.196 176.870 0.406 0.000 1.058 50 L CA -1.137 53.858 54.840 0.258 0.000 0.803 50 L CB 1.655 43.768 42.059 0.091 0.000 1.212 50 L HN 0.907 nan 8.230 nan 0.000 0.451 51 Y N -1.517 118.884 120.300 0.167 0.000 2.625 51 Y HA 0.623 5.174 4.550 0.001 0.000 0.338 51 Y C -1.633 174.299 175.900 0.052 0.000 1.123 51 Y CA -1.368 56.795 58.100 0.105 0.000 1.046 51 Y CB 1.519 40.085 38.460 0.177 0.000 1.299 51 Y HN 0.313 nan 8.280 nan 0.000 0.464 52 D N 1.599 122.102 120.400 0.172 0.000 2.620 52 D HA 0.363 5.004 4.640 0.001 0.000 0.252 52 D C -1.145 175.226 176.300 0.119 0.000 1.207 52 D CA -0.384 53.672 54.000 0.093 0.000 0.884 52 D CB 2.869 43.698 40.800 0.048 0.000 1.262 52 D HN 0.495 nan 8.370 nan 0.000 0.552 53 V N 3.248 123.234 119.914 0.120 0.000 2.455 53 V HA 0.179 4.300 4.120 0.001 0.000 0.273 53 V C 0.426 176.467 176.094 -0.088 0.000 1.045 53 V CA 0.019 62.298 62.300 -0.034 0.000 0.976 53 V CB 0.690 32.404 31.823 -0.182 0.000 0.993 53 V HN 0.259 nan 8.190 nan 0.000 0.475 54 K N 5.748 126.071 120.400 -0.129 0.000 2.535 54 K HA 0.482 4.803 4.320 0.001 0.000 0.253 54 K C -0.812 175.704 176.600 -0.139 0.000 0.953 54 K CA -0.651 55.583 56.287 -0.090 0.000 0.863 54 K CB 1.852 34.330 32.500 -0.036 0.000 1.111 54 K HN 0.526 nan 8.250 nan 0.000 0.431 55 L N 2.451 123.594 121.223 -0.132 0.000 2.559 55 L HA -0.008 4.333 4.340 0.001 0.000 0.282 55 L C 0.787 177.604 176.870 -0.089 0.000 1.232 55 L CA -0.066 54.695 54.840 -0.133 0.000 0.885 55 L CB 0.329 42.360 42.059 -0.046 0.000 1.131 55 L HN 0.354 nan 8.230 nan 0.000 0.498 56 V N 6.903 126.748 119.914 -0.115 0.000 2.540 56 V HA -0.004 4.116 4.120 0.001 0.000 0.297 56 V C -1.125 174.940 176.094 -0.049 0.000 1.024 56 V CA -0.849 61.399 62.300 -0.086 0.000 1.105 56 V CB 1.172 32.928 31.823 -0.111 0.000 0.938 56 V HN 0.668 nan 8.190 nan 0.000 0.482 57 P HA -0.152 nan 4.420 nan 0.000 0.214 57 P C 1.083 178.382 177.300 -0.000 0.000 1.163 57 P CA 1.717 64.815 63.100 -0.004 0.000 0.889 57 P CB 0.018 31.720 31.700 0.002 0.000 0.790 58 D N -1.436 118.964 120.400 -0.001 0.000 2.350 58 D HA 0.005 4.646 4.640 0.001 0.000 0.216 58 D C 1.281 177.581 176.300 0.000 0.000 0.968 58 D CA 0.993 54.998 54.000 0.008 0.000 0.894 58 D CB -1.314 39.498 40.800 0.019 0.000 0.909 58 D HN 0.249 nan 8.370 nan 0.000 0.520 59 G N 0.109 108.894 108.800 -0.025 0.000 2.221 59 G HA2 -0.311 3.650 3.960 0.001 0.000 0.265 59 G HA3 -0.311 3.650 3.960 0.001 0.000 0.265 59 G C -0.121 174.744 174.900 -0.059 0.000 1.041 59 G CA 0.389 45.460 45.100 -0.049 0.000 0.807 59 G HN 0.516 nan 8.290 nan 0.000 0.502 60 K N -1.621 118.746 120.400 -0.054 0.000 2.328 60 K HA 0.566 4.886 4.320 0.001 0.000 0.246 60 K C 0.496 177.075 176.600 -0.035 0.000 0.955 60 K CA -1.116 55.172 56.287 0.003 0.000 0.817 60 K CB 1.384 33.929 32.500 0.074 0.000 1.208 60 K HN -0.007 nan 8.250 nan 0.000 0.432 61 Y N 0.777 121.103 120.300 0.043 0.000 2.153 61 Y HA 0.024 4.575 4.550 0.001 0.000 0.289 61 Y C 1.187 177.140 175.900 0.089 0.000 1.127 61 Y CA 1.334 59.460 58.100 0.043 0.000 1.131 61 Y CB 0.405 38.890 38.460 0.043 0.000 0.995 61 Y HN 0.854 nan 8.280 nan 0.000 0.505 62 G N -0.712 108.267 108.800 0.298 0.000 2.760 62 G HA2 0.452 4.413 3.960 0.001 0.000 0.540 62 G HA3 0.452 4.413 3.960 0.001 0.000 0.540 62 G C -1.569 173.571 174.900 0.401 0.000 1.476 62 G CA -0.633 44.663 45.100 0.328 0.000 0.949 62 G HN 0.490 nan 8.290 nan 0.000 0.633 63 A N 1.839 124.814 122.820 0.259 0.000 2.566 63 A HA 0.911 5.232 4.320 0.001 0.000 0.292 63 A C -0.345 176.924 177.584 -0.524 0.000 1.112 63 A CA -0.486 51.515 52.037 -0.060 0.000 0.707 63 A CB 1.972 20.943 19.000 -0.048 0.000 1.302 63 A HN 1.151 nan 8.150 nan 0.000 0.409 64 Q N 1.301 120.450 119.800 -1.086 0.000 2.331 64 Q HA 0.333 4.674 4.340 0.001 0.000 0.257 64 Q C -0.270 175.429 176.000 -0.501 0.000 0.957 64 Q CA -0.743 54.372 55.803 -1.147 0.000 0.923 64 Q CB 0.547 28.356 28.738 -1.549 0.000 1.212 64 Q HN 0.842 nan 8.270 nan 0.000 0.443 65 N N 2.865 121.384 118.700 -0.301 0.000 2.399 65 N HA -0.057 4.684 4.740 0.001 0.000 0.250 65 N C 0.103 175.536 175.510 -0.128 0.000 1.272 65 N CA 0.051 53.010 53.050 -0.151 0.000 0.928 65 N CB 0.536 38.979 38.487 -0.074 0.000 1.158 65 N HN 0.491 nan 8.380 nan 0.000 0.463 66 D N 0.155 120.518 120.400 -0.062 0.000 2.190 66 D HA -0.177 4.463 4.640 0.001 0.000 0.200 66 D C 0.961 177.236 176.300 -0.042 0.000 0.992 66 D CA 1.416 55.393 54.000 -0.039 0.000 0.854 66 D CB 0.037 40.837 40.800 0.001 0.000 0.936 66 D HN 0.644 nan 8.370 nan 0.000 0.462 67 K N -0.417 119.958 120.400 -0.041 0.000 2.288 67 K HA 0.032 4.353 4.320 0.001 0.000 0.201 67 K C 1.450 178.025 176.600 -0.041 0.000 1.048 67 K CA 0.771 57.040 56.287 -0.030 0.000 0.956 67 K CB 0.310 32.799 32.500 -0.019 0.000 0.746 67 K HN 0.202 nan 8.250 nan 0.000 0.461 68 G N 2.213 110.964 108.800 -0.082 0.000 2.184 68 G HA2 -0.225 3.736 3.960 0.001 0.000 0.206 68 G HA3 -0.225 3.736 3.960 0.001 0.000 0.206 68 G C -0.398 174.444 174.900 -0.098 0.000 0.995 68 G CA -0.001 45.042 45.100 -0.094 0.000 0.651 68 G HN 0.474 nan 8.290 nan 0.000 0.511 69 E N -0.035 120.110 120.200 -0.092 0.000 2.197 69 E HA 0.518 4.869 4.350 0.001 0.000 0.281 69 E C -0.327 176.229 176.600 -0.074 0.000 0.995 69 E CA -1.205 55.180 56.400 -0.025 0.000 0.808 69 E CB 1.173 30.883 29.700 0.017 0.000 1.093 69 E HN 0.315 nan 8.360 nan 0.000 0.394 70 W N 3.065 124.371 121.300 0.010 0.000 2.184 70 W HA 0.138 4.798 4.660 0.001 0.000 0.338 70 W C 0.520 177.046 176.519 0.010 0.000 1.257 70 W CA 0.116 57.467 57.345 0.010 0.000 1.243 70 W CB 0.833 30.295 29.460 0.003 0.000 1.122 70 W HN 0.697 nan 8.180 nan 0.000 0.585 71 N N 0.560 119.443 118.700 0.305 0.000 3.038 71 N HA 0.764 5.505 4.740 0.001 0.000 0.307 71 N C 0.243 175.860 175.510 0.178 0.000 1.441 71 N CA -0.120 53.037 53.050 0.179 0.000 0.772 71 N CB 0.437 38.988 38.487 0.107 0.000 1.651 71 N HN 0.752 nan 8.380 nan 0.000 0.593 72 G N -0.467 108.392 108.800 0.099 0.000 2.601 72 G HA2 -0.297 3.663 3.960 0.001 0.000 0.252 72 G HA3 -0.297 3.663 3.960 0.001 0.000 0.252 72 G C 0.640 175.551 174.900 0.017 0.000 1.294 72 G CA 0.446 45.581 45.100 0.058 0.000 0.912 72 G HN 0.672 nan 8.290 nan 0.000 0.574 73 M N -0.357 119.232 119.600 -0.019 0.000 2.159 73 M HA -0.102 4.378 4.480 0.001 0.000 0.263 73 M C 2.777 179.033 176.300 -0.073 0.000 1.063 73 M CA 2.028 57.291 55.300 -0.063 0.000 1.110 73 M CB -0.557 31.991 32.600 -0.088 0.000 1.374 73 M HN 0.403 nan 8.290 nan 0.000 0.411 74 V N 0.569 120.460 119.914 -0.039 0.000 2.255 74 V HA -0.291 3.830 4.120 0.001 0.000 0.247 74 V C 2.317 178.309 176.094 -0.170 0.000 1.051 74 V CA 2.156 64.361 62.300 -0.158 0.000 1.018 74 V CB -0.811 30.895 31.823 -0.196 0.000 0.641 74 V HN 0.408 nan 8.190 nan 0.000 0.445 75 K N 0.270 120.658 120.400 -0.020 0.000 2.152 75 K HA -0.198 4.123 4.320 0.001 0.000 0.206 75 K C 2.024 178.602 176.600 -0.037 0.000 1.048 75 K CA 1.470 57.766 56.287 0.015 0.000 0.933 75 K CB -0.257 32.309 32.500 0.110 0.000 0.721 75 K HN 0.449 nan 8.250 nan 0.000 0.447 76 E N 0.302 120.469 120.200 -0.055 0.000 2.150 76 E HA -0.145 4.205 4.350 0.001 0.000 0.193 76 E C 2.020 178.550 176.600 -0.115 0.000 0.985 76 E CA 1.072 57.431 56.400 -0.069 0.000 0.814 76 E CB -0.109 29.546 29.700 -0.074 0.000 0.752 76 E HN 0.387 nan 8.360 nan 0.000 0.466 77 L N 0.319 121.438 121.223 -0.172 0.000 2.095 77 L HA -0.065 4.275 4.340 0.001 0.000 0.204 77 L C 2.534 179.238 176.870 -0.278 0.000 1.080 77 L CA 0.617 55.307 54.840 -0.249 0.000 0.759 77 L CB -0.346 41.538 42.059 -0.292 0.000 0.914 77 L HN 0.055 nan 8.230 nan 0.000 0.439 78 I N 0.143 120.582 120.570 -0.218 0.000 2.208 78 I HA -0.291 3.880 4.170 0.001 0.000 0.245 78 I C 1.183 177.300 176.117 0.000 0.000 1.097 78 I CA 1.296 62.506 61.300 -0.149 0.000 1.363 78 I CB -0.337 37.573 38.000 -0.150 0.000 1.051 78 I HN 0.263 nan 8.210 nan 0.000 0.413 79 D N -0.256 120.150 120.400 0.010 0.000 2.325 79 D HA 0.008 4.649 4.640 0.001 0.000 0.234 79 D C 0.245 176.641 176.300 0.159 0.000 1.122 79 D CA 0.220 54.275 54.000 0.091 0.000 0.850 79 D CB -0.371 40.458 40.800 0.048 0.000 0.921 79 D HN 0.335 nan 8.370 nan 0.000 0.513 80 H N -0.599 118.439 119.070 -0.054 0.000 2.741 80 H HA -0.205 4.352 4.556 0.001 0.000 0.305 80 H C 1.462 176.764 175.328 -0.044 0.000 1.169 80 H CA 0.660 56.678 56.048 -0.050 0.000 1.144 80 H CB -0.891 28.849 29.762 -0.037 0.000 1.397 80 H HN 0.273 nan 8.280 nan 0.000 0.409 81 R N 0.316 120.821 120.500 0.009 0.000 2.265 81 R HA 0.381 4.722 4.340 0.001 0.000 0.194 81 R C 0.433 176.710 176.300 -0.038 0.000 0.931 81 R CA 0.844 56.941 56.100 -0.004 0.000 1.032 81 R CB 0.816 31.112 30.300 -0.007 0.000 0.980 81 R HN 0.256 nan 8.270 nan 0.000 0.497 82 A N -0.180 122.593 122.820 -0.078 0.000 2.414 82 A HA 0.323 4.644 4.320 0.001 0.000 0.306 82 A C -0.710 176.786 177.584 -0.147 0.000 1.054 82 A CA -0.819 51.153 52.037 -0.109 0.000 0.724 82 A CB 1.587 20.512 19.000 -0.124 0.000 1.267 82 A HN 0.174 nan 8.150 nan 0.000 0.418 83 D N 0.594 120.898 120.400 -0.160 0.000 2.213 83 D HA 0.146 4.786 4.640 0.001 0.000 0.205 83 D C 0.243 176.400 176.300 -0.238 0.000 0.961 83 D CA 1.279 55.163 54.000 -0.192 0.000 0.853 83 D CB 0.306 40.965 40.800 -0.234 0.000 0.967 83 D HN 0.440 nan 8.370 nan 0.000 0.496 84 L N -0.421 120.653 121.223 -0.247 0.000 2.415 84 L HA 0.595 4.935 4.340 0.001 0.000 0.256 84 L C -1.193 175.560 176.870 -0.196 0.000 1.010 84 L CA -1.055 53.643 54.840 -0.237 0.000 0.826 84 L CB 2.430 44.317 42.059 -0.286 0.000 1.405 84 L HN -0.260 nan 8.230 nan 0.000 0.410 85 A N 1.543 124.263 122.820 -0.166 0.000 2.311 85 A HA 0.730 5.051 4.320 0.001 0.000 0.306 85 A C -1.041 176.489 177.584 -0.089 0.000 1.189 85 A CA -0.427 51.529 52.037 -0.135 0.000 0.791 85 A CB 1.299 20.224 19.000 -0.125 0.000 1.172 85 A HN 0.319 nan 8.150 nan 0.000 0.481 86 V N 2.136 121.982 119.914 -0.114 0.000 2.350 86 V HA 0.809 4.930 4.120 0.001 0.000 0.285 86 V C 0.326 176.366 176.094 -0.090 0.000 1.014 86 V CA 0.614 62.858 62.300 -0.092 0.000 0.831 86 V CB 0.444 32.169 31.823 -0.163 0.000 1.000 86 V HN 1.567 nan 8.190 nan 0.000 0.433 87 A N 6.545 129.365 122.820 0.000 0.000 2.456 87 A HA 0.780 5.100 4.320 0.001 0.000 0.294 87 A C -3.085 174.481 177.584 -0.031 0.000 1.057 87 A CA -0.827 51.178 52.037 -0.052 0.000 0.623 87 A CB 1.173 20.106 19.000 -0.113 0.000 1.338 87 A HN 0.437 nan 8.150 nan 0.000 0.464 88 P HA 0.338 nan 4.420 nan 0.000 0.230 88 P C -0.818 176.086 177.300 -0.659 0.000 1.791 88 P CA 0.168 62.622 63.100 -1.078 0.000 1.020 88 P CB -0.417 30.253 31.700 -1.717 0.000 1.977 89 L N 2.231 123.371 121.223 -0.139 0.000 2.260 89 L HA 0.316 4.657 4.340 0.001 0.000 0.289 89 L C 0.095 177.100 176.870 0.225 0.000 1.057 89 L CA 0.182 55.113 54.840 0.151 0.000 0.811 89 L CB 0.630 42.847 42.059 0.263 0.000 1.184 89 L HN -0.014 nan 8.230 nan 0.000 0.429 90 T N 6.262 120.918 114.554 0.170 0.000 2.851 90 T HA 0.352 4.703 4.350 0.001 0.000 0.298 90 T C 0.519 175.087 174.700 -0.221 0.000 0.977 90 T CA -0.037 62.096 62.100 0.055 0.000 1.126 90 T CB 0.194 69.061 68.868 -0.002 0.000 0.916 90 T HN 0.397 nan 8.240 nan 0.000 0.529 91 I N 4.340 124.596 120.570 -0.524 0.000 2.436 91 I HA 0.229 4.399 4.170 0.001 0.000 0.289 91 I C 1.069 176.871 176.117 -0.524 0.000 1.083 91 I CA 0.012 60.682 61.300 -1.051 0.000 1.372 91 I CB 0.212 37.736 38.000 -0.793 0.000 1.408 91 I HN 0.726 nan 8.210 nan 0.000 0.516 92 T N 2.191 116.506 114.554 -0.399 0.000 2.896 92 T HA 0.293 4.644 4.350 0.001 0.000 0.297 92 T C 0.709 175.386 174.700 -0.038 0.000 1.108 92 T CA -0.734 61.282 62.100 -0.140 0.000 1.004 92 T CB 1.210 70.016 68.868 -0.105 0.000 1.159 92 T HN 0.532 nan 8.240 nan 0.000 0.499 93 Y N 1.986 122.279 120.300 -0.012 0.000 2.274 93 Y HA 0.033 4.583 4.550 0.001 0.000 0.290 93 Y C 2.138 178.085 175.900 0.077 0.000 1.145 93 Y CA 1.401 59.514 58.100 0.022 0.000 1.203 93 Y CB -1.225 37.238 38.460 0.005 0.000 0.984 93 Y HN 0.434 nan 8.280 nan 0.000 0.533 94 V N -0.261 119.329 119.914 -0.539 0.000 2.548 94 V HA -0.099 4.021 4.120 0.001 0.000 0.249 94 V C 2.252 178.410 176.094 0.107 0.000 1.055 94 V CA 1.628 63.797 62.300 -0.220 0.000 1.065 94 V CB -0.716 30.951 31.823 -0.260 0.000 0.681 94 V HN 0.367 nan 8.190 nan 0.000 0.462 95 R N 0.206 120.769 120.500 0.104 0.000 2.119 95 R HA -0.021 4.320 4.340 0.001 0.000 0.222 95 R C 2.338 178.712 176.300 0.123 0.000 1.088 95 R CA 1.336 57.492 56.100 0.092 0.000 0.984 95 R CB -0.265 30.198 30.300 0.272 0.000 0.884 95 R HN 0.580 nan 8.270 nan 0.000 0.447 96 E N 1.209 121.547 120.200 0.230 0.000 2.333 96 E HA -0.143 4.208 4.350 0.001 0.000 0.198 96 E C 1.089 177.749 176.600 0.101 0.000 1.007 96 E CA 1.222 57.758 56.400 0.226 0.000 0.845 96 E CB 0.170 29.991 29.700 0.201 0.000 0.766 96 E HN 0.166 nan 8.360 nan 0.000 0.507 97 K N -0.797 119.652 120.400 0.082 0.000 2.296 97 K HA -0.022 4.299 4.320 0.001 0.000 0.200 97 K C 1.697 178.297 176.600 -0.000 0.000 1.048 97 K CA 1.149 57.475 56.287 0.065 0.000 0.966 97 K CB 0.468 33.035 32.500 0.112 0.000 0.754 97 K HN 0.192 nan 8.250 nan 0.000 0.466 98 V N -1.778 118.078 119.914 -0.097 0.000 3.572 98 V HA 0.291 4.411 4.120 0.001 0.000 0.260 98 V C 0.624 176.556 176.094 -0.270 0.000 1.324 98 V CA -0.364 61.806 62.300 -0.217 0.000 1.068 98 V CB -0.335 31.213 31.823 -0.459 0.000 0.837 98 V HN 0.171 nan 8.190 nan 0.000 0.450 99 I N -2.848 117.554 120.570 -0.280 0.000 3.264 99 I HA 0.762 4.933 4.170 0.001 0.000 0.315 99 I C -1.554 174.385 176.117 -0.295 0.000 1.154 99 I CA -0.829 60.266 61.300 -0.341 0.000 0.962 99 I CB 2.164 39.854 38.000 -0.515 0.000 1.265 99 I HN -0.187 nan 8.210 nan 0.000 0.463 100 D N 1.251 121.457 120.400 -0.324 0.000 2.228 100 D HA 0.624 5.265 4.640 0.001 0.000 0.247 100 D C -1.364 174.712 176.300 -0.374 0.000 0.995 100 D CA 0.195 54.075 54.000 -0.200 0.000 0.903 100 D CB 2.010 42.751 40.800 -0.098 0.000 1.205 100 D HN 0.347 nan 8.370 nan 0.000 0.459 101 F N 0.025 119.965 119.950 -0.016 0.000 2.576 101 F HA 0.260 4.788 4.527 0.001 0.000 0.313 101 F C 0.964 176.781 175.800 0.027 0.000 1.078 101 F CA -0.903 57.100 58.000 0.005 0.000 0.921 101 F CB 1.617 40.617 39.000 0.001 0.000 1.232 101 F HN 0.150 nan 8.300 nan 0.000 0.459 102 S N 1.735 117.593 115.700 0.263 0.000 2.617 102 S HA 0.385 4.856 4.470 0.001 0.000 0.259 102 S C -0.016 174.689 174.600 0.176 0.000 1.301 102 S CA -1.005 57.311 58.200 0.193 0.000 0.984 102 S CB 0.565 63.890 63.200 0.209 0.000 0.954 102 S HN 0.403 nan 8.310 nan 0.000 0.572 103 K N 1.073 121.549 120.400 0.126 0.000 2.286 103 K HA 0.283 4.604 4.320 0.001 0.000 0.256 103 K C -2.564 174.083 176.600 0.078 0.000 0.999 103 K CA -1.730 54.604 56.287 0.078 0.000 0.908 103 K CB -0.775 31.766 32.500 0.068 0.000 0.981 103 K HN 0.457 nan 8.250 nan 0.000 0.500 104 P HA 0.016 nan 4.420 nan 0.000 0.271 104 P C 0.191 177.504 177.300 0.022 0.000 1.216 104 P CA 0.005 63.053 63.100 -0.087 0.000 0.771 104 P CB 0.077 31.686 31.700 -0.152 0.000 0.864 105 F N 1.553 121.577 119.950 0.123 0.000 2.754 105 F HA 0.452 4.980 4.527 0.001 0.000 0.297 105 F C 0.515 176.411 175.800 0.160 0.000 1.122 105 F CA -0.089 58.009 58.000 0.163 0.000 1.400 105 F CB 0.012 39.149 39.000 0.229 0.000 1.117 105 F HN 0.133 nan 8.300 nan 0.000 0.587 106 M N 1.221 120.749 119.600 -0.120 0.000 2.471 106 M HA 0.409 4.889 4.480 0.001 0.000 0.284 106 M C -1.249 174.875 176.300 -0.293 0.000 1.203 106 M CA -0.480 54.770 55.300 -0.083 0.000 0.915 106 M CB 2.091 34.724 32.600 0.056 0.000 1.734 106 M HN 0.130 nan 8.290 nan 0.000 0.485 107 T N 1.995 116.404 114.554 -0.242 0.000 2.945 107 T HA 0.892 5.243 4.350 0.001 0.000 0.286 107 T C -0.530 173.973 174.700 -0.329 0.000 1.025 107 T CA -0.616 61.309 62.100 -0.292 0.000 1.039 107 T CB 1.592 70.347 68.868 -0.188 0.000 1.068 107 T HN 0.959 nan 8.240 nan 0.000 0.497 108 L N -2.158 118.856 121.223 -0.348 0.000 3.079 108 L HA 0.941 5.282 4.340 0.001 0.000 0.278 108 L C -0.634 176.082 176.870 -0.258 0.000 1.026 108 L CA -0.985 53.676 54.840 -0.298 0.000 0.963 108 L CB 1.186 42.995 42.059 -0.417 0.000 1.526 108 L HN 1.109 nan 8.230 nan 0.000 0.397 109 G N 0.099 108.779 108.800 -0.200 0.000 2.690 109 G HA2 0.681 4.642 3.960 0.001 0.000 0.293 109 G HA3 0.681 4.642 3.960 0.001 0.000 0.293 109 G C -1.353 173.436 174.900 -0.186 0.000 1.399 109 G CA -0.966 44.009 45.100 -0.208 0.000 0.890 109 G HN 0.742 nan 8.290 nan 0.000 0.485 110 I N 1.227 121.643 120.570 -0.256 0.000 2.588 110 I HA 0.404 4.574 4.170 0.001 0.000 0.283 110 I C 0.831 176.860 176.117 -0.147 0.000 1.119 110 I CA 0.518 61.687 61.300 -0.218 0.000 1.419 110 I CB 1.428 39.191 38.000 -0.396 0.000 1.394 110 I HN 0.461 nan 8.210 nan 0.000 0.562 111 S N 5.677 121.341 115.700 -0.060 0.000 2.790 111 S HA 0.674 5.145 4.470 0.001 0.000 0.292 111 S C -1.044 173.561 174.600 0.008 0.000 1.197 111 S CA -0.667 57.518 58.200 -0.026 0.000 0.851 111 S CB 1.141 64.333 63.200 -0.013 0.000 1.217 111 S HN 0.385 nan 8.310 nan 0.000 0.526 112 I N 2.231 122.809 120.570 0.014 0.000 2.433 112 I HA 0.492 4.662 4.170 0.001 0.000 0.292 112 I C -1.094 175.059 176.117 0.061 0.000 1.001 112 I CA -0.739 60.569 61.300 0.014 0.000 1.119 112 I CB 1.789 39.768 38.000 -0.035 0.000 1.289 112 I HN 0.432 nan 8.210 nan 0.000 0.438 113 L N 8.095 129.372 121.223 0.090 0.000 2.282 113 L HA 0.569 4.910 4.340 0.001 0.000 0.288 113 L C -1.322 175.679 176.870 0.218 0.000 1.033 113 L CA 0.061 54.984 54.840 0.138 0.000 0.807 113 L CB 0.805 42.951 42.059 0.145 0.000 1.209 113 L HN 0.519 nan 8.230 nan 0.000 0.423 114 Y N 3.925 124.245 120.300 0.034 0.000 2.744 114 Y HA 0.568 5.118 4.550 0.001 0.000 0.330 114 Y C -0.950 174.972 175.900 0.038 0.000 1.263 114 Y CA -1.335 56.783 58.100 0.031 0.000 1.065 114 Y CB 1.261 39.721 38.460 0.000 0.000 1.306 114 Y HN 0.728 nan 8.280 nan 0.000 0.459 115 R N 2.265 122.460 120.500 -0.509 0.000 2.615 115 R HA 0.432 4.773 4.340 0.001 0.000 0.270 115 R C -0.865 175.306 176.300 -0.215 0.000 1.081 115 R CA -0.857 55.035 56.100 -0.347 0.000 1.154 115 R CB 0.749 30.816 30.300 -0.388 0.000 1.063 115 R HN 0.498 nan 8.270 nan 0.000 0.519 116 K N 0.076 120.413 120.400 -0.104 0.000 2.219 116 K HA 0.171 4.491 4.320 0.001 0.000 0.258 116 K C 0.682 177.250 176.600 -0.053 0.000 1.008 116 K CA 0.779 57.039 56.287 -0.045 0.000 0.928 116 K CB 0.632 33.118 32.500 -0.023 0.000 0.983 116 K HN 0.919 nan 8.250 nan 0.000 0.484 117 G N 0.880 109.672 108.800 -0.014 0.000 2.137 117 G HA2 -0.255 3.705 3.960 0.001 0.000 0.237 117 G HA3 -0.255 3.705 3.960 0.001 0.000 0.237 117 G C 0.132 175.036 174.900 0.008 0.000 1.002 117 G CA 0.562 45.658 45.100 -0.006 0.000 0.702 117 G HN 0.730 nan 8.290 nan 0.000 0.515 118 T N -2.944 111.633 114.554 0.037 0.000 2.938 118 T HA 0.794 5.144 4.350 0.001 0.000 0.285 118 T C -0.680 174.070 174.700 0.083 0.000 1.028 118 T CA -0.578 61.572 62.100 0.083 0.000 1.005 118 T CB 2.424 71.412 68.868 0.201 0.000 1.157 118 T HN -0.009 nan 8.240 nan 0.000 0.550 119 P HA 0.267 nan 4.420 nan 0.000 0.240 119 P C 0.149 177.472 177.300 0.038 0.000 1.190 119 P CA -0.079 63.050 63.100 0.047 0.000 0.781 119 P CB 0.043 31.764 31.700 0.035 0.000 0.931 120 I N 2.161 122.765 120.570 0.058 0.000 2.587 120 I HA 0.006 4.176 4.170 0.001 0.000 0.284 120 I C 0.877 176.997 176.117 0.005 0.000 1.134 120 I CA 0.590 61.887 61.300 -0.006 0.000 1.410 120 I CB 0.213 38.161 38.000 -0.088 0.000 1.392 120 I HN -0.032 nan 8.210 nan 0.000 0.545 121 D N 3.304 123.691 120.400 -0.022 0.000 2.500 121 D HA 0.085 4.726 4.640 0.001 0.000 0.218 121 D C 0.497 176.784 176.300 -0.022 0.000 1.140 121 D CA 0.403 54.398 54.000 -0.009 0.000 0.830 121 D CB 1.037 41.835 40.800 -0.004 0.000 1.055 121 D HN 0.630 nan 8.370 nan 0.000 0.512 122 S N -1.093 114.577 115.700 -0.050 0.000 2.655 122 S HA 0.558 5.028 4.470 0.001 0.000 0.266 122 S C 0.841 175.392 174.600 -0.082 0.000 1.149 122 S CA -0.187 57.988 58.200 -0.043 0.000 0.818 122 S CB 1.427 64.617 63.200 -0.017 0.000 1.130 122 S HN -0.102 nan 8.310 nan 0.000 0.476 123 A N 0.833 123.635 122.820 -0.030 0.000 1.908 123 A HA -0.115 4.206 4.320 0.001 0.000 0.218 123 A C 1.797 179.329 177.584 -0.088 0.000 1.181 123 A CA 2.180 54.197 52.037 -0.033 0.000 0.627 123 A CB -1.306 17.823 19.000 0.215 0.000 0.818 123 A HN 0.902 nan 8.150 nan 0.000 0.445 124 D N -0.053 120.319 120.400 -0.046 0.000 2.133 124 D HA -0.181 4.459 4.640 0.001 0.000 0.195 124 D C 1.177 177.416 176.300 -0.101 0.000 0.997 124 D CA 1.620 55.581 54.000 -0.065 0.000 0.840 124 D CB -0.223 40.549 40.800 -0.046 0.000 0.947 124 D HN 0.374 nan 8.370 nan 0.000 0.452 125 D N 0.045 120.378 120.400 -0.112 0.000 2.144 125 D HA -0.109 4.531 4.640 0.001 0.000 0.199 125 D C 2.309 178.492 176.300 -0.195 0.000 0.984 125 D CA 0.435 54.359 54.000 -0.127 0.000 0.834 125 D CB -0.248 40.484 40.800 -0.113 0.000 0.955 125 D HN 0.338 nan 8.370 nan 0.000 0.465 126 L N 0.412 121.449 121.223 -0.309 0.000 2.072 126 L HA -0.025 4.316 4.340 0.001 0.000 0.205 126 L C 2.497 179.084 176.870 -0.472 0.000 1.079 126 L CA 0.860 55.397 54.840 -0.505 0.000 0.752 126 L CB -0.418 41.118 42.059 -0.873 0.000 0.906 126 L HN -0.049 nan 8.230 nan 0.000 0.436 127 A N 1.207 123.812 122.820 -0.359 0.000 2.024 127 A HA -0.209 4.111 4.320 0.001 0.000 0.220 127 A C 2.121 179.670 177.584 -0.058 0.000 1.164 127 A CA 1.809 53.749 52.037 -0.161 0.000 0.643 127 A CB -0.450 18.512 19.000 -0.065 0.000 0.806 127 A HN 0.565 nan 8.150 nan 0.000 0.451 128 K N -0.647 119.707 120.400 -0.077 0.000 2.417 128 K HA 0.147 4.468 4.320 0.001 0.000 0.196 128 K C 0.213 176.797 176.600 -0.027 0.000 1.023 128 K CA 0.209 56.475 56.287 -0.036 0.000 1.122 128 K CB 0.009 32.487 32.500 -0.038 0.000 0.850 128 K HN 0.603 nan 8.250 nan 0.000 0.521 129 Q N -1.305 118.468 119.800 -0.046 0.000 2.683 129 Q HA 0.321 4.661 4.340 0.001 0.000 0.302 129 Q C 0.164 176.148 176.000 -0.027 0.000 1.042 129 Q CA -0.925 54.862 55.803 -0.027 0.000 0.773 129 Q CB 1.482 30.195 28.738 -0.041 0.000 1.508 129 Q HN -0.086 nan 8.270 nan 0.000 0.459 130 T N -2.149 112.412 114.554 0.012 0.000 3.046 130 T HA 0.271 4.622 4.350 0.001 0.000 0.270 130 T C 0.493 175.252 174.700 0.099 0.000 0.920 130 T CA 0.258 62.401 62.100 0.072 0.000 0.874 130 T CB 0.126 69.105 68.868 0.185 0.000 1.214 130 T HN 0.548 nan 8.240 nan 0.000 0.536 131 K N 0.732 121.169 120.400 0.062 0.000 2.097 131 K HA 0.149 4.470 4.320 0.001 0.000 0.206 131 K C 0.251 176.904 176.600 0.088 0.000 1.049 131 K CA 0.895 57.228 56.287 0.076 0.000 0.933 131 K CB 0.020 32.555 32.500 0.058 0.000 0.717 131 K HN 0.406 nan 8.250 nan 0.000 0.442 132 I N 2.504 123.100 120.570 0.044 0.000 2.312 132 I HA 0.017 4.188 4.170 0.001 0.000 0.291 132 I C 0.290 176.428 176.117 0.036 0.000 1.031 132 I CA -0.328 61.003 61.300 0.051 0.000 1.293 132 I CB 0.848 38.819 38.000 -0.048 0.000 1.403 132 I HN 0.044 nan 8.210 nan 0.000 0.484 133 E N 6.458 126.750 120.200 0.152 0.000 2.373 133 E HA 0.280 4.630 4.350 0.001 0.000 0.263 133 E C -1.231 175.350 176.600 -0.031 0.000 1.073 133 E CA -0.069 56.456 56.400 0.209 0.000 0.894 133 E CB 1.425 31.396 29.700 0.452 0.000 1.008 133 E HN 0.520 nan 8.360 nan 0.000 0.420 134 Y N -2.098 118.106 120.300 -0.160 0.000 2.581 134 Y HA 0.685 5.236 4.550 0.001 0.000 0.337 134 Y C -0.233 175.547 175.900 -0.199 0.000 1.108 134 Y CA -0.803 56.971 58.100 -0.544 0.000 1.033 134 Y CB 1.358 39.514 38.460 -0.506 0.000 1.318 134 Y HN 0.616 nan 8.280 nan 0.000 0.459 135 G N 0.184 108.908 108.800 -0.126 0.000 2.500 135 G HA2 0.804 4.765 3.960 0.001 0.000 0.299 135 G HA3 0.804 4.765 3.960 0.001 0.000 0.299 135 G C -1.915 173.073 174.900 0.147 0.000 1.242 135 G CA -0.315 44.853 45.100 0.113 0.000 0.859 135 G HN 1.546 nan 8.290 nan 0.000 0.481 136 A N -1.640 121.312 122.820 0.219 0.000 2.568 136 A HA 0.770 5.091 4.320 0.001 0.000 0.291 136 A C -1.001 176.712 177.584 0.214 0.000 1.159 136 A CA -0.370 51.794 52.037 0.211 0.000 0.679 136 A CB 0.970 20.104 19.000 0.224 0.000 1.285 136 A HN 1.588 nan 8.150 nan 0.000 0.428 137 V N 1.772 121.796 119.914 0.183 0.000 2.521 137 V HA 0.184 4.305 4.120 0.001 0.000 0.286 137 V C 1.063 177.262 176.094 0.175 0.000 1.034 137 V CA 0.196 62.598 62.300 0.170 0.000 1.045 137 V CB 0.501 32.420 31.823 0.160 0.000 0.974 137 V HN 0.853 nan 8.190 nan 0.000 0.480 138 R N 4.906 125.504 120.500 0.163 0.000 2.484 138 R HA 0.035 4.376 4.340 0.001 0.000 0.293 138 R C 0.218 176.613 176.300 0.158 0.000 1.023 138 R CA 0.345 56.541 56.100 0.160 0.000 1.037 138 R CB -0.086 30.288 30.300 0.124 0.000 0.951 138 R HN 0.861 nan 8.270 nan 0.000 0.418 139 D N 1.408 121.900 120.400 0.153 0.000 3.017 139 D HA -0.127 4.513 4.640 0.001 0.000 0.220 139 D C -0.162 176.242 176.300 0.173 0.000 1.141 139 D CA 1.581 55.664 54.000 0.139 0.000 0.848 139 D CB -1.240 39.635 40.800 0.125 0.000 1.102 139 D HN 0.762 nan 8.370 nan 0.000 0.427 140 G N -0.748 108.141 108.800 0.148 0.000 2.667 140 G HA2 0.494 4.454 3.960 0.001 0.000 0.310 140 G HA3 0.494 4.454 3.960 0.001 0.000 0.310 140 G C 1.044 175.978 174.900 0.056 0.000 1.259 140 G CA 0.210 45.364 45.100 0.090 0.000 1.019 140 G HN 0.119 nan 8.290 nan 0.000 0.496 141 S N -1.486 114.210 115.700 -0.007 0.000 2.453 141 S HA -0.078 4.393 4.470 0.001 0.000 0.231 141 S C 1.939 176.561 174.600 0.036 0.000 1.005 141 S CA 1.715 59.923 58.200 0.013 0.000 0.949 141 S CB -0.251 62.938 63.200 -0.019 0.000 0.774 141 S HN 0.418 nan 8.310 nan 0.000 0.510 142 T N 2.330 116.912 114.554 0.045 0.000 2.857 142 T HA 0.103 4.454 4.350 0.001 0.000 0.266 142 T C 1.687 176.566 174.700 0.298 0.000 1.048 142 T CA 1.261 63.438 62.100 0.128 0.000 1.139 142 T CB -0.347 68.597 68.868 0.126 0.000 0.874 142 T HN 0.397 nan 8.240 nan 0.000 0.455 143 M N 1.094 120.836 119.600 0.236 0.000 2.086 143 M HA -0.151 4.329 4.480 0.001 0.000 0.261 143 M C 2.114 178.438 176.300 0.040 0.000 1.067 143 M CA 1.619 57.078 55.300 0.265 0.000 1.116 143 M CB -0.538 32.206 32.600 0.240 0.000 1.348 143 M HN 0.185 nan 8.290 nan 0.000 0.407 144 T N 0.473 115.017 114.554 -0.017 0.000 2.833 144 T HA -0.166 4.184 4.350 0.001 0.000 0.269 144 T C 1.306 175.907 174.700 -0.165 0.000 1.054 144 T CA 1.465 63.474 62.100 -0.153 0.000 1.135 144 T CB -0.569 68.240 68.868 -0.099 0.000 0.869 144 T HN 0.481 nan 8.240 nan 0.000 0.466 145 F N 1.206 121.036 119.950 -0.201 0.000 2.075 145 F HA -0.060 4.467 4.527 0.001 0.000 0.297 145 F C 1.702 177.277 175.800 -0.375 0.000 1.113 145 F CA 1.256 59.076 58.000 -0.300 0.000 1.218 145 F CB -0.472 38.284 39.000 -0.407 0.000 0.984 145 F HN 0.104 nan 8.300 nan 0.000 0.472 146 F N 0.764 120.712 119.950 -0.004 0.000 2.146 146 F HA -0.115 4.412 4.527 0.001 0.000 0.298 146 F C 2.552 178.070 175.800 -0.470 0.000 1.096 146 F CA 1.747 59.716 58.000 -0.051 0.000 1.275 146 F CB -0.752 38.427 39.000 0.298 0.000 1.008 146 F HN -0.105 nan 8.300 nan 0.000 0.480 147 K N 0.923 120.785 120.400 -0.896 0.000 2.057 147 K HA -0.177 4.144 4.320 0.001 0.000 0.207 147 K C 1.561 177.724 176.600 -0.729 0.000 1.049 147 K CA 1.453 56.759 56.287 -1.635 0.000 0.931 147 K CB -0.067 31.521 32.500 -1.520 0.000 0.714 147 K HN 0.198 nan 8.250 nan 0.000 0.440 148 K N 0.552 120.667 120.400 -0.475 0.000 2.393 148 K HA 0.057 4.377 4.320 0.001 0.000 0.193 148 K C 0.604 177.050 176.600 -0.257 0.000 1.026 148 K CA -0.142 55.973 56.287 -0.287 0.000 1.064 148 K CB 0.590 32.975 32.500 -0.193 0.000 0.833 148 K HN -0.020 nan 8.250 nan 0.000 0.521 149 S N 1.315 116.804 115.700 -0.353 0.000 2.562 149 S HA 0.070 4.540 4.470 0.001 0.000 0.281 149 S C 0.648 175.173 174.600 -0.124 0.000 1.333 149 S CA -0.024 57.983 58.200 -0.320 0.000 1.052 149 S CB 0.623 63.584 63.200 -0.398 0.000 0.884 149 S HN 0.153 nan 8.310 nan 0.000 0.506 150 K N 3.049 123.391 120.400 -0.096 0.000 2.387 150 K HA 0.301 4.621 4.320 0.001 0.000 0.203 150 K C -0.429 176.155 176.600 -0.027 0.000 1.030 150 K CA -0.010 56.252 56.287 -0.042 0.000 1.099 150 K CB 0.272 32.746 32.500 -0.044 0.000 0.863 150 K HN 0.571 nan 8.250 nan 0.000 0.529 151 I N 1.782 122.339 120.570 -0.022 0.000 2.371 151 I HA -0.059 4.112 4.170 0.001 0.000 0.290 151 I C 1.695 177.776 176.117 -0.060 0.000 1.028 151 I CA -0.152 61.117 61.300 -0.052 0.000 1.345 151 I CB 1.644 39.606 38.000 -0.062 0.000 1.407 151 I HN 0.101 nan 8.210 nan 0.000 0.501 152 S N 2.466 118.121 115.700 -0.073 0.000 2.399 152 S HA -0.180 4.291 4.470 0.001 0.000 0.231 152 S C 1.679 176.258 174.600 -0.034 0.000 1.022 152 S CA 1.692 59.873 58.200 -0.032 0.000 0.983 152 S CB -0.455 62.732 63.200 -0.022 0.000 0.803 152 S HN 0.760 nan 8.310 nan 0.000 0.480 153 T N 1.091 115.547 114.554 -0.165 0.000 2.788 153 T HA -0.004 4.347 4.350 0.001 0.000 0.268 153 T C 1.315 176.058 174.700 0.072 0.000 1.044 153 T CA 1.575 63.591 62.100 -0.140 0.000 1.139 153 T CB -0.512 68.165 68.868 -0.318 0.000 0.867 153 T HN 0.699 nan 8.240 nan 0.000 0.454 154 Y N 1.078 121.506 120.300 0.215 0.000 2.337 154 Y HA 0.070 4.620 4.550 0.001 0.000 0.293 154 Y C 2.614 178.743 175.900 0.382 0.000 1.123 154 Y CA 0.179 58.513 58.100 0.390 0.000 1.201 154 Y CB -0.093 38.507 38.460 0.233 0.000 1.011 154 Y HN 0.262 nan 8.280 nan 0.000 0.545 155 E N 0.952 121.353 120.200 0.335 0.000 2.106 155 E HA -0.177 4.174 4.350 0.001 0.000 0.192 155 E C 1.859 178.652 176.600 0.321 0.000 0.984 155 E CA 1.049 57.629 56.400 0.300 0.000 0.806 155 E CB -0.069 29.732 29.700 0.169 0.000 0.750 155 E HN 0.491 nan 8.360 nan 0.000 0.458 156 K N 0.214 120.764 120.400 0.250 0.000 2.097 156 K HA -0.074 4.247 4.320 0.001 0.000 0.205 156 K C 2.115 178.896 176.600 0.301 0.000 1.050 156 K CA 1.123 57.543 56.287 0.222 0.000 0.938 156 K CB -0.071 32.519 32.500 0.150 0.000 0.718 156 K HN 0.133 nan 8.250 nan 0.000 0.442 157 M N -0.239 119.589 119.600 0.380 0.000 2.175 157 M HA -0.156 4.325 4.480 0.001 0.000 0.264 157 M C 2.096 178.653 176.300 0.430 0.000 1.063 157 M CA 1.359 56.923 55.300 0.440 0.000 1.119 157 M CB -0.286 32.495 32.600 0.301 0.000 1.377 157 M HN 0.394 nan 8.290 nan 0.000 0.415 158 W N 1.238 122.703 121.300 0.275 0.000 2.363 158 W HA -0.180 4.480 4.660 0.001 0.000 0.296 158 W C 2.166 178.773 176.519 0.147 0.000 1.212 158 W CA 1.474 58.948 57.345 0.214 0.000 1.260 158 W CB -0.071 29.530 29.460 0.235 0.000 1.131 158 W HN 0.221 nan 8.180 nan 0.000 0.530 159 A N 0.306 123.172 122.820 0.076 0.000 1.940 159 A HA -0.246 4.074 4.320 0.001 0.000 0.219 159 A C 1.822 179.320 177.584 -0.143 0.000 1.176 159 A CA 1.678 53.662 52.037 -0.089 0.000 0.631 159 A CB -1.434 17.601 19.000 0.058 0.000 0.814 159 A HN 0.465 nan 8.150 nan 0.000 0.446 160 F N 1.047 120.900 119.950 -0.162 0.000 2.074 160 F HA -0.134 4.393 4.527 0.001 0.000 0.293 160 F C 2.481 178.059 175.800 -0.370 0.000 1.116 160 F CA 2.039 59.890 58.000 -0.248 0.000 1.212 160 F CB -0.299 38.528 39.000 -0.289 0.000 0.998 160 F HN 0.317 nan 8.300 nan 0.000 0.471 161 M N -1.127 118.407 119.600 -0.111 0.000 2.358 161 M HA -0.073 4.408 4.480 0.001 0.000 0.264 161 M C 2.004 178.036 176.300 -0.446 0.000 1.064 161 M CA 2.018 57.189 55.300 -0.215 0.000 1.093 161 M CB -0.801 31.786 32.600 -0.021 0.000 1.401 161 M HN 0.231 nan 8.290 nan 0.000 0.440 162 S N 1.010 116.275 115.700 -0.725 0.000 2.501 162 S HA 0.041 4.512 4.470 0.001 0.000 0.220 162 S C 1.029 175.321 174.600 -0.513 0.000 0.997 162 S CA 0.238 57.911 58.200 -0.878 0.000 0.919 162 S CB -0.282 61.954 63.200 -1.606 0.000 0.778 162 S HN 0.741 nan 8.310 nan 0.000 0.523 163 S N 1.025 116.446 115.700 -0.464 0.000 2.600 163 S HA 0.452 4.923 4.470 0.001 0.000 0.265 163 S C 0.056 174.472 174.600 -0.308 0.000 1.325 163 S CA -0.616 57.372 58.200 -0.353 0.000 1.002 163 S CB 0.055 63.033 63.200 -0.370 0.000 0.921 163 S HN 0.545 nan 8.310 nan 0.000 0.554 164 R N 1.267 121.632 120.500 -0.224 0.000 3.146 164 R HA -0.183 4.157 4.340 0.001 0.000 0.250 164 R C -0.207 176.003 176.300 -0.151 0.000 0.912 164 R CA 0.710 56.706 56.100 -0.174 0.000 0.633 164 R CB -2.612 27.574 30.300 -0.190 0.000 1.180 164 R HN 0.855 nan 8.270 nan 0.000 0.464 165 Q N -0.502 119.220 119.800 -0.129 0.000 2.461 165 Q HA -0.348 3.992 4.340 0.001 0.000 0.273 165 Q C -0.564 175.372 176.000 -0.106 0.000 1.163 165 Q CA 1.400 57.144 55.803 -0.098 0.000 0.929 165 Q CB -1.085 27.611 28.738 -0.070 0.000 1.334 165 Q HN 0.780 nan 8.270 nan 0.000 0.499 166 Q N -2.347 117.357 119.800 -0.159 0.000 2.463 166 Q HA -0.267 4.074 4.340 0.001 0.000 0.299 166 Q C 0.944 176.875 176.000 -0.115 0.000 1.353 166 Q CA 0.659 56.366 55.803 -0.160 0.000 0.828 166 Q CB -2.004 26.679 28.738 -0.090 0.000 1.157 166 Q HN 0.741 nan 8.270 nan 0.000 0.436 167 S N -1.253 114.360 115.700 -0.145 0.000 2.402 167 S HA -0.026 4.445 4.470 0.001 0.000 0.229 167 S C 1.862 176.423 174.600 -0.065 0.000 1.021 167 S CA 0.641 58.777 58.200 -0.106 0.000 0.974 167 S CB 0.032 63.154 63.200 -0.129 0.000 0.800 167 S HN 0.644 nan 8.310 nan 0.000 0.484 168 A N 0.967 123.743 122.820 -0.073 0.000 2.206 168 A HA 0.418 4.739 4.320 0.001 0.000 0.211 168 A C 0.916 178.611 177.584 0.184 0.000 1.158 168 A CA 0.056 52.153 52.037 0.099 0.000 0.761 168 A CB -0.473 18.566 19.000 0.066 0.000 0.801 168 A HN 0.552 nan 8.150 nan 0.000 0.473 169 L N 0.469 121.742 121.223 0.082 0.000 2.399 169 L HA 0.479 4.819 4.340 0.001 0.000 0.266 169 L C 0.074 176.999 176.870 0.091 0.000 1.114 169 L CA -0.798 54.116 54.840 0.123 0.000 0.804 169 L CB 1.509 43.633 42.059 0.107 0.000 1.146 169 L HN 0.194 nan 8.230 nan 0.000 0.451 170 V N -0.782 119.202 119.914 0.118 0.000 2.960 170 V HA 0.392 4.513 4.120 0.001 0.000 0.315 170 V C 0.604 176.750 176.094 0.087 0.000 1.087 170 V CA -0.887 61.455 62.300 0.071 0.000 0.982 170 V CB 1.833 33.694 31.823 0.064 0.000 1.039 170 V HN 0.783 nan 8.190 nan 0.000 0.437 171 K N 1.710 122.149 120.400 0.064 0.000 2.097 171 K HA -0.033 4.288 4.320 0.001 0.000 0.205 171 K C 0.460 177.119 176.600 0.098 0.000 1.050 171 K CA 1.825 58.155 56.287 0.072 0.000 0.938 171 K CB 0.052 32.581 32.500 0.049 0.000 0.718 171 K HN 1.052 nan 8.250 nan 0.000 0.442 172 N N -3.122 115.639 118.700 0.102 0.000 3.020 172 N HA 0.108 4.848 4.740 0.001 0.000 0.248 172 N C -0.123 175.467 175.510 0.133 0.000 1.480 172 N CA -0.601 52.526 53.050 0.128 0.000 0.874 172 N CB 1.096 39.645 38.487 0.102 0.000 1.433 172 N HN -0.280 nan 8.380 nan 0.000 0.530 173 S N -0.805 114.986 115.700 0.152 0.000 2.382 173 S HA -0.187 4.284 4.470 0.001 0.000 0.228 173 S C 0.999 175.677 174.600 0.131 0.000 1.027 173 S CA 1.272 59.562 58.200 0.150 0.000 0.991 173 S CB -0.600 62.696 63.200 0.161 0.000 0.823 173 S HN 0.700 nan 8.310 nan 0.000 0.469 174 D N 0.977 121.444 120.400 0.112 0.000 2.104 174 D HA -0.187 4.454 4.640 0.001 0.000 0.194 174 D C 2.029 178.376 176.300 0.077 0.000 0.994 174 D CA 1.203 55.260 54.000 0.095 0.000 0.830 174 D CB -0.090 40.759 40.800 0.082 0.000 0.959 174 D HN 0.549 nan 8.370 nan 0.000 0.452 175 E N -0.258 119.981 120.200 0.065 0.000 2.106 175 E HA -0.122 4.228 4.350 0.001 0.000 0.192 175 E C 2.083 178.697 176.600 0.024 0.000 0.984 175 E CA 1.162 57.581 56.400 0.033 0.000 0.806 175 E CB -0.276 29.437 29.700 0.022 0.000 0.750 175 E HN 0.303 nan 8.360 nan 0.000 0.458 176 G N 1.360 110.207 108.800 0.078 0.000 2.418 176 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 176 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 176 G C 1.591 176.591 174.900 0.166 0.000 1.158 176 G CA 0.878 46.061 45.100 0.139 0.000 0.771 176 G HN 0.250 nan 8.290 nan 0.000 0.545 177 I N 0.304 120.959 120.570 0.143 0.000 2.179 177 I HA -0.193 3.977 4.170 0.001 0.000 0.242 177 I C 3.010 179.188 176.117 0.102 0.000 1.088 177 I CA 1.000 62.381 61.300 0.136 0.000 1.357 177 I CB -0.178 37.896 38.000 0.124 0.000 1.051 177 I HN 0.123 nan 8.210 nan 0.000 0.409 178 Q N 0.364 120.204 119.800 0.067 0.000 2.084 178 Q HA -0.225 4.116 4.340 0.001 0.000 0.202 178 Q C 2.252 178.266 176.000 0.023 0.000 0.978 178 Q CA 1.452 57.278 55.803 0.039 0.000 0.844 178 Q CB -0.534 28.216 28.738 0.020 0.000 0.898 178 Q HN 0.479 nan 8.270 nan 0.000 0.426 179 R N 0.237 120.729 120.500 -0.015 0.000 2.096 179 R HA -0.094 4.247 4.340 0.001 0.000 0.235 179 R C 2.206 178.551 176.300 0.075 0.000 1.127 179 R CA 1.024 57.067 56.100 -0.095 0.000 0.968 179 R CB 0.028 30.065 30.300 -0.438 0.000 0.861 179 R HN 0.064 nan 8.270 nan 0.000 0.440 180 V N 1.027 121.068 119.914 0.212 0.000 2.358 180 V HA -0.224 3.897 4.120 0.001 0.000 0.246 180 V C 2.214 178.385 176.094 0.128 0.000 1.047 180 V CA 1.564 64.027 62.300 0.273 0.000 1.035 180 V CB -0.299 31.688 31.823 0.274 0.000 0.658 180 V HN 0.340 nan 8.190 nan 0.000 0.452 181 L N 0.370 121.644 121.223 0.084 0.000 2.156 181 L HA -0.085 4.255 4.340 0.001 0.000 0.208 181 L C 2.364 179.253 176.870 0.032 0.000 1.095 181 L CA 1.881 56.746 54.840 0.042 0.000 0.770 181 L CB -0.543 41.537 42.059 0.036 0.000 0.914 181 L HN 0.581 nan 8.230 nan 0.000 0.439 182 T N -5.703 108.874 114.554 0.038 0.000 3.010 182 T HA 0.135 4.486 4.350 0.001 0.000 0.257 182 T C 0.648 175.370 174.700 0.037 0.000 1.020 182 T CA 0.310 62.426 62.100 0.027 0.000 0.938 182 T CB 0.048 68.924 68.868 0.014 0.000 1.049 182 T HN 0.296 nan 8.240 nan 0.000 0.522 183 T N -1.321 113.273 114.554 0.067 0.000 2.804 183 T HA 0.502 4.852 4.350 0.001 0.000 0.290 183 T C -1.686 173.112 174.700 0.163 0.000 1.099 183 T CA -0.695 61.462 62.100 0.094 0.000 1.011 183 T CB 1.710 70.624 68.868 0.076 0.000 1.291 183 T HN -0.134 nan 8.240 nan 0.000 0.523 184 D N 0.786 121.300 120.400 0.190 0.000 2.517 184 D HA 0.335 4.976 4.640 0.001 0.000 0.220 184 D C -1.356 175.169 176.300 0.375 0.000 1.158 184 D CA -0.036 54.117 54.000 0.256 0.000 0.992 184 D CB -0.816 40.102 40.800 0.196 0.000 1.058 184 D HN 0.537 nan 8.370 nan 0.000 0.516 185 Y N 1.314 121.778 120.300 0.274 0.000 2.544 185 Y HA 0.591 5.141 4.550 0.001 0.000 0.342 185 Y C -1.677 174.421 175.900 0.330 0.000 1.062 185 Y CA -1.019 57.225 58.100 0.241 0.000 1.023 185 Y CB 1.643 40.200 38.460 0.161 0.000 1.308 185 Y HN 0.234 nan 8.280 nan 0.000 0.457 186 A N 5.169 127.779 122.820 -0.350 0.000 2.356 186 A HA 0.690 5.011 4.320 0.001 0.000 0.310 186 A C -2.364 174.934 177.584 -0.477 0.000 1.075 186 A CA -0.651 51.256 52.037 -0.217 0.000 0.746 186 A CB 1.362 20.130 19.000 -0.387 0.000 1.221 186 A HN 0.713 nan 8.150 nan 0.000 0.443 187 L N 3.072 124.231 121.223 -0.106 0.000 2.307 187 L HA 0.519 4.859 4.340 0.001 0.000 0.284 187 L C -0.924 175.962 176.870 0.026 0.000 1.023 187 L CA -0.564 54.282 54.840 0.010 0.000 0.810 187 L CB 1.233 43.433 42.059 0.235 0.000 1.231 187 L HN 0.565 nan 8.230 nan 0.000 0.423 188 L N 6.439 127.682 121.223 0.034 0.000 2.278 188 L HA 0.416 4.756 4.340 0.001 0.000 0.287 188 L C -0.097 176.832 176.870 0.099 0.000 1.072 188 L CA 0.311 55.190 54.840 0.065 0.000 0.819 188 L CB 0.706 42.829 42.059 0.106 0.000 1.176 188 L HN 0.820 nan 8.230 nan 0.000 0.435 189 M N 2.737 122.385 119.600 0.080 0.000 2.531 189 M HA 0.389 4.870 4.480 0.001 0.000 0.286 189 M C -0.841 175.493 176.300 0.056 0.000 1.232 189 M CA -0.654 54.698 55.300 0.087 0.000 0.877 189 M CB 2.903 35.575 32.600 0.120 0.000 1.726 189 M HN 0.501 nan 8.290 nan 0.000 0.463 190 E N 1.104 121.340 120.200 0.061 0.000 2.373 190 E HA 0.102 4.453 4.350 0.001 0.000 0.267 190 E C 0.891 177.542 176.600 0.086 0.000 1.032 190 E CA 0.219 56.641 56.400 0.036 0.000 0.889 190 E CB 0.972 30.703 29.700 0.053 0.000 0.984 190 E HN 0.791 nan 8.360 nan 0.000 0.425 191 S N 1.793 117.513 115.700 0.032 0.000 2.387 191 S HA -0.274 4.196 4.470 0.001 0.000 0.230 191 S C 1.929 176.613 174.600 0.140 0.000 1.035 191 S CA 1.964 60.198 58.200 0.057 0.000 1.014 191 S CB -0.882 62.313 63.200 -0.009 0.000 0.836 191 S HN 0.720 nan 8.310 nan 0.000 0.466 192 T N 0.166 114.825 114.554 0.176 0.000 2.746 192 T HA -0.042 4.308 4.350 0.001 0.000 0.267 192 T C 2.003 177.041 174.700 0.563 0.000 1.039 192 T CA 1.557 63.856 62.100 0.331 0.000 1.142 192 T CB -0.929 68.160 68.868 0.368 0.000 0.866 192 T HN 0.429 nan 8.240 nan 0.000 0.444 193 S N 1.251 117.228 115.700 0.461 0.000 2.387 193 S HA 0.175 4.646 4.470 0.001 0.000 0.226 193 S C 2.000 176.798 174.600 0.330 0.000 1.026 193 S CA 0.656 59.097 58.200 0.401 0.000 0.972 193 S CB -0.447 62.947 63.200 0.324 0.000 0.814 193 S HN 0.462 nan 8.310 nan 0.000 0.477 194 I N 1.577 122.302 120.570 0.258 0.000 2.226 194 I HA -0.203 3.968 4.170 0.001 0.000 0.245 194 I C 2.698 178.942 176.117 0.212 0.000 1.100 194 I CA 1.286 62.706 61.300 0.199 0.000 1.374 194 I CB -0.351 37.736 38.000 0.143 0.000 1.057 194 I HN 0.383 nan 8.210 nan 0.000 0.413 195 E N 0.677 121.033 120.200 0.259 0.000 2.049 195 E HA -0.319 4.032 4.350 0.001 0.000 0.198 195 E C 2.301 179.091 176.600 0.317 0.000 1.007 195 E CA 1.847 58.412 56.400 0.275 0.000 0.809 195 E CB -0.272 29.619 29.700 0.318 0.000 0.749 195 E HN 0.477 nan 8.360 nan 0.000 0.450 196 Y N 0.835 121.293 120.300 0.264 0.000 2.097 196 Y HA -0.255 4.296 4.550 0.002 0.000 0.282 196 Y C 2.203 178.123 175.900 0.033 0.000 1.152 196 Y CA 1.847 59.970 58.100 0.039 0.000 1.136 196 Y CB -0.485 37.836 38.460 -0.231 0.000 0.975 196 Y HN -0.084 nan 8.280 nan 0.000 0.498 197 V N 0.099 120.120 119.914 0.178 0.000 2.255 197 V HA -0.372 3.748 4.120 0.001 0.000 0.247 197 V C 2.560 178.661 176.094 0.011 0.000 1.051 197 V CA 2.769 65.116 62.300 0.078 0.000 1.018 197 V CB -1.550 30.364 31.823 0.152 0.000 0.641 197 V HN 0.711 nan 8.190 nan 0.000 0.445 198 T N -2.158 112.428 114.554 0.054 0.000 2.977 198 T HA -0.210 4.141 4.350 0.001 0.000 0.271 198 T C 1.569 176.271 174.700 0.003 0.000 1.105 198 T CA 1.081 63.202 62.100 0.035 0.000 1.116 198 T CB -0.270 68.633 68.868 0.059 0.000 0.878 198 T HN 0.438 nan 8.240 nan 0.000 0.509 199 Q N 0.406 120.190 119.800 -0.026 0.000 2.425 199 Q HA 0.257 4.598 4.340 0.001 0.000 0.204 199 Q C 1.976 177.920 176.000 -0.094 0.000 0.933 199 Q CA 0.522 56.297 55.803 -0.046 0.000 0.939 199 Q CB 0.116 28.835 28.738 -0.033 0.000 1.044 199 Q HN 0.645 nan 8.270 nan 0.000 0.513 200 R N -0.309 120.115 120.500 -0.127 0.000 2.243 200 R HA 0.187 4.527 4.340 0.001 0.000 0.193 200 R C 0.315 176.576 176.300 -0.064 0.000 0.933 200 R CA -0.024 56.000 56.100 -0.126 0.000 1.105 200 R CB 0.495 30.666 30.300 -0.216 0.000 1.169 200 R HN 0.045 nan 8.270 nan 0.000 0.599 201 N N 1.310 119.984 118.700 -0.044 0.000 2.767 201 N HA 0.080 4.820 4.740 0.001 0.000 0.238 201 N C 0.016 175.521 175.510 -0.009 0.000 1.083 201 N CA 0.015 53.056 53.050 -0.014 0.000 0.964 201 N CB 1.182 39.673 38.487 0.006 0.000 1.252 201 N HN 0.227 nan 8.380 nan 0.000 0.512 202 c N 0.695 119.288 118.600 -0.012 0.000 2.430 202 c HA -0.073 4.498 4.570 0.001 0.000 0.288 202 c C 1.978 176.063 174.090 -0.008 0.000 1.448 202 c CA 0.154 56.478 56.329 -0.009 0.000 1.784 202 c CB -1.107 41.397 42.510 -0.010 0.000 1.776 202 c HN 0.693 nan 8.230 nan 0.000 0.547 203 N N 0.598 119.292 118.700 -0.011 0.000 2.336 203 N HA 0.100 4.841 4.740 0.001 0.000 0.189 203 N C 0.032 175.527 175.510 -0.026 0.000 1.113 203 N CA 0.313 53.351 53.050 -0.020 0.000 0.858 203 N CB -0.120 38.351 38.487 -0.026 0.000 0.970 203 N HN 0.430 nan 8.380 nan 0.000 0.471 204 L N -0.682 120.536 121.223 -0.007 0.000 2.322 204 L HA 0.607 4.948 4.340 0.001 0.000 0.269 204 L C 0.072 176.957 176.870 0.025 0.000 1.012 204 L CA -0.616 54.228 54.840 0.006 0.000 0.815 204 L CB 2.026 44.105 42.059 0.033 0.000 1.295 204 L HN -0.064 nan 8.230 nan 0.000 0.438 205 T N -0.078 114.503 114.554 0.046 0.000 2.802 205 T HA 0.176 4.526 4.350 0.001 0.000 0.311 205 T C -1.524 173.225 174.700 0.081 0.000 1.405 205 T CA -0.527 61.607 62.100 0.057 0.000 1.016 205 T CB 1.979 70.873 68.868 0.043 0.000 1.352 205 T HN 0.634 nan 8.240 nan 0.000 0.498 206 Q N 2.540 122.383 119.800 0.072 0.000 2.288 206 Q HA 0.481 4.821 4.340 0.001 0.000 0.254 206 Q C -0.863 175.175 176.000 0.063 0.000 0.932 206 Q CA -0.564 55.281 55.803 0.070 0.000 0.902 206 Q CB 0.490 29.262 28.738 0.057 0.000 1.203 206 Q HN 0.486 nan 8.270 nan 0.000 0.415 207 I N 4.170 124.776 120.570 0.060 0.000 2.339 207 I HA 0.470 4.641 4.170 0.001 0.000 0.290 207 I C 0.787 176.914 176.117 0.017 0.000 0.994 207 I CA 0.551 61.878 61.300 0.045 0.000 1.191 207 I CB 0.195 38.222 38.000 0.044 0.000 1.343 207 I HN 0.966 nan 8.210 nan 0.000 0.458 208 G N 4.876 113.685 108.800 0.015 0.000 2.725 208 G HA2 -0.016 3.944 3.960 0.001 0.000 0.220 208 G HA3 -0.016 3.944 3.960 0.001 0.000 0.220 208 G C -0.011 174.894 174.900 0.008 0.000 1.357 208 G CA -0.355 44.750 45.100 0.008 0.000 0.866 208 G HN 0.965 nan 8.290 nan 0.000 0.548 209 G N -1.652 107.150 108.800 0.003 0.000 2.736 209 G HA2 0.687 4.648 3.960 0.001 0.000 0.229 209 G HA3 0.687 4.648 3.960 0.001 0.000 0.229 209 G C -0.540 174.349 174.900 -0.018 0.000 1.380 209 G CA -0.646 44.451 45.100 -0.005 0.000 1.040 209 G HN 0.942 nan 8.290 nan 0.000 0.568 210 L N 0.851 122.053 121.223 -0.034 0.000 2.331 210 L HA 0.261 4.602 4.340 0.001 0.000 0.278 210 L C 1.532 178.354 176.870 -0.080 0.000 1.106 210 L CA -0.363 54.436 54.840 -0.069 0.000 0.824 210 L CB 1.332 43.342 42.059 -0.082 0.000 1.142 210 L HN 0.268 nan 8.230 nan 0.000 0.443 211 I N 1.447 121.934 120.570 -0.138 0.000 2.439 211 I HA -0.060 4.111 4.170 0.001 0.000 0.251 211 I C 0.628 176.612 176.117 -0.222 0.000 1.139 211 I CA 0.929 62.122 61.300 -0.179 0.000 1.438 211 I CB -0.997 36.776 38.000 -0.379 0.000 1.085 211 I HN 0.721 nan 8.210 nan 0.000 0.427 212 D N -1.534 118.699 120.400 -0.278 0.000 2.759 212 D HA 0.278 4.918 4.640 0.001 0.000 0.321 212 D C -0.725 175.464 176.300 -0.184 0.000 1.267 212 D CA -0.618 53.246 54.000 -0.226 0.000 0.933 212 D CB 1.778 42.373 40.800 -0.343 0.000 1.431 212 D HN -0.180 nan 8.370 nan 0.000 0.504 213 S N -1.060 114.550 115.700 -0.151 0.000 2.733 213 S HA 0.638 5.109 4.470 0.001 0.000 0.294 213 S C -1.004 173.499 174.600 -0.162 0.000 1.149 213 S CA -0.681 57.431 58.200 -0.148 0.000 1.034 213 S CB 0.194 63.330 63.200 -0.108 0.000 1.015 213 S HN 0.678 nan 8.310 nan 0.000 0.486 214 K N 2.500 122.772 120.400 -0.213 0.000 2.308 214 K HA 0.854 5.174 4.320 0.001 0.000 0.268 214 K C -0.247 176.160 176.600 -0.321 0.000 0.992 214 K CA -1.225 54.918 56.287 -0.239 0.000 0.836 214 K CB 0.713 33.072 32.500 -0.235 0.000 1.507 214 K HN 0.639 nan 8.250 nan 0.000 0.394 215 G N -0.368 108.214 108.800 -0.364 0.000 2.695 215 G HA2 0.554 4.515 3.960 0.001 0.000 0.290 215 G HA3 0.554 4.515 3.960 0.001 0.000 0.290 215 G C -1.974 172.641 174.900 -0.475 0.000 1.410 215 G CA -0.844 43.984 45.100 -0.454 0.000 0.844 215 G HN 0.406 nan 8.290 nan 0.000 0.478 216 Y N -0.567 119.434 120.300 -0.498 0.000 2.361 216 Y HA 0.620 5.170 4.550 0.001 0.000 0.332 216 Y C 0.899 176.371 175.900 -0.713 0.000 1.101 216 Y CA -0.496 57.240 58.100 -0.607 0.000 1.137 216 Y CB 2.540 40.510 38.460 -0.816 0.000 1.207 216 Y HN 0.740 nan 8.280 nan 0.000 0.463 217 G N 0.875 109.644 108.800 -0.052 0.000 2.619 217 G HA2 0.489 4.450 3.960 0.001 0.000 0.296 217 G HA3 0.489 4.450 3.960 0.001 0.000 0.296 217 G C -1.762 173.437 174.900 0.498 0.000 1.334 217 G CA -0.760 44.473 45.100 0.222 0.000 0.934 217 G HN 0.429 nan 8.290 nan 0.000 0.476 218 V N 0.806 121.006 119.914 0.476 0.000 2.508 218 V HA 0.495 4.615 4.120 0.001 0.000 0.281 218 V C 1.209 177.379 176.094 0.127 0.000 1.041 218 V CA 0.476 62.944 62.300 0.280 0.000 1.016 218 V CB 0.948 32.874 31.823 0.171 0.000 0.984 218 V HN 0.910 nan 8.190 nan 0.000 0.478 219 G N 3.711 112.496 108.800 -0.026 0.000 2.389 219 G HA2 0.680 4.641 3.960 0.001 0.000 0.317 219 G HA3 0.680 4.641 3.960 0.001 0.000 0.317 219 G C -0.202 174.544 174.900 -0.256 0.000 1.137 219 G CA -0.091 44.830 45.100 -0.299 0.000 0.870 219 G HN 0.821 nan 8.290 nan 0.000 0.496 220 T N -0.466 113.909 114.554 -0.299 0.000 2.896 220 T HA 0.718 5.068 4.350 0.001 0.000 0.297 220 T C -3.162 171.370 174.700 -0.279 0.000 1.108 220 T CA -1.909 60.050 62.100 -0.235 0.000 1.004 220 T CB 2.525 71.312 68.868 -0.136 0.000 1.159 220 T HN 0.280 nan 8.240 nan 0.000 0.499 221 P HA 0.324 nan 4.420 nan 0.000 0.272 221 P C 0.080 177.247 177.300 -0.222 0.000 1.223 221 P CA -0.628 62.267 63.100 -0.342 0.000 0.784 221 P CB 0.272 31.606 31.700 -0.611 0.000 0.923 222 I N 1.339 121.809 120.570 -0.167 0.000 2.845 222 I HA 0.008 4.178 4.170 0.001 0.000 0.296 222 I C 1.589 177.691 176.117 -0.025 0.000 1.216 222 I CA 1.369 62.622 61.300 -0.079 0.000 1.438 222 I CB -0.701 37.269 38.000 -0.050 0.000 1.342 222 I HN 0.754 nan 8.210 nan 0.000 0.577 223 G N 3.893 112.685 108.800 -0.013 0.000 2.136 223 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 223 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 223 G C 0.317 175.222 174.900 0.007 0.000 0.989 223 G CA 0.233 45.339 45.100 0.010 0.000 0.682 223 G HN 0.701 nan 8.290 nan 0.000 0.522 224 S N 0.981 116.673 115.700 -0.014 0.000 2.528 224 S HA 0.522 4.993 4.470 0.001 0.000 0.277 224 S C 0.222 174.812 174.600 -0.015 0.000 1.297 224 S CA -0.500 57.699 58.200 -0.002 0.000 1.052 224 S CB 1.170 64.365 63.200 -0.008 0.000 0.917 224 S HN 0.193 nan 8.310 nan 0.000 0.492 225 P HA -0.056 nan 4.420 nan 0.000 0.226 225 P C 0.208 177.342 177.300 -0.276 0.000 1.153 225 P CA 1.125 64.106 63.100 -0.197 0.000 0.777 225 P CB -0.068 31.445 31.700 -0.312 0.000 0.794 226 Y N -1.045 119.230 120.300 -0.040 0.000 2.457 226 Y HA 0.183 4.733 4.550 0.001 0.000 0.263 226 Y C 2.680 178.568 175.900 -0.020 0.000 1.164 226 Y CA -0.316 57.764 58.100 -0.033 0.000 1.274 226 Y CB -0.398 38.010 38.460 -0.087 0.000 1.097 226 Y HN -0.215 nan 8.280 nan 0.000 0.523 227 R N 1.262 121.814 120.500 0.086 0.000 2.132 227 R HA -0.222 4.119 4.340 0.001 0.000 0.233 227 R C 1.124 177.461 176.300 0.063 0.000 1.125 227 R CA 2.521 58.652 56.100 0.053 0.000 0.914 227 R CB -0.594 29.718 30.300 0.018 0.000 0.845 227 R HN 0.343 nan 8.270 nan 0.000 0.431 228 D N 0.339 120.766 120.400 0.046 0.000 2.144 228 D HA -0.119 4.522 4.640 0.001 0.000 0.200 228 D C 1.939 178.277 176.300 0.064 0.000 0.978 228 D CA 0.784 54.813 54.000 0.048 0.000 0.833 228 D CB -0.014 40.803 40.800 0.028 0.000 0.961 228 D HN 0.215 nan 8.370 nan 0.000 0.470 229 K N 0.932 121.377 120.400 0.075 0.000 2.026 229 K HA -0.076 4.245 4.320 0.001 0.000 0.208 229 K C 2.413 179.087 176.600 0.123 0.000 1.048 229 K CA 0.425 56.773 56.287 0.101 0.000 0.929 229 K CB -0.528 32.053 32.500 0.135 0.000 0.713 229 K HN 0.269 nan 8.250 nan 0.000 0.439 230 I N 1.146 121.801 120.570 0.142 0.000 2.208 230 I HA -0.268 3.903 4.170 0.001 0.000 0.245 230 I C 2.236 178.422 176.117 0.114 0.000 1.097 230 I CA 1.318 62.698 61.300 0.133 0.000 1.363 230 I CB -0.487 37.584 38.000 0.119 0.000 1.051 230 I HN 0.162 nan 8.210 nan 0.000 0.413 231 T N 1.155 115.772 114.554 0.104 0.000 2.746 231 T HA -0.109 4.242 4.350 0.001 0.000 0.267 231 T C 1.956 176.707 174.700 0.086 0.000 1.039 231 T CA 1.114 63.273 62.100 0.099 0.000 1.142 231 T CB -0.065 68.853 68.868 0.084 0.000 0.866 231 T HN 0.123 nan 8.240 nan 0.000 0.444 232 I N 1.694 122.309 120.570 0.075 0.000 2.179 232 I HA -0.132 4.038 4.170 0.001 0.000 0.242 232 I C 2.925 179.081 176.117 0.065 0.000 1.088 232 I CA 1.249 62.587 61.300 0.063 0.000 1.357 232 I CB -1.662 36.372 38.000 0.056 0.000 1.051 232 I HN 0.184 nan 8.210 nan 0.000 0.409 233 A N 1.402 124.266 122.820 0.073 0.000 1.877 233 A HA -0.173 4.147 4.320 0.001 0.000 0.216 233 A C 2.247 179.871 177.584 0.067 0.000 1.186 233 A CA 1.372 53.448 52.037 0.064 0.000 0.620 233 A CB -0.607 18.433 19.000 0.067 0.000 0.822 233 A HN 0.304 nan 8.150 nan 0.000 0.443 234 I N -0.042 120.582 120.570 0.090 0.000 2.179 234 I HA -0.241 3.929 4.170 0.001 0.000 0.242 234 I C 2.508 178.689 176.117 0.107 0.000 1.088 234 I CA 1.290 62.660 61.300 0.116 0.000 1.357 234 I CB -1.494 36.611 38.000 0.175 0.000 1.051 234 I HN 0.295 nan 8.210 nan 0.000 0.409 235 L N 0.109 121.387 121.223 0.092 0.000 2.079 235 L HA -0.259 4.082 4.340 0.001 0.000 0.210 235 L C 2.735 179.642 176.870 0.061 0.000 1.081 235 L CA 1.432 56.317 54.840 0.074 0.000 0.752 235 L CB -0.560 41.536 42.059 0.061 0.000 0.896 235 L HN 0.385 nan 8.230 nan 0.000 0.433 236 Q N 0.348 120.181 119.800 0.055 0.000 2.020 236 Q HA -0.184 4.157 4.340 0.001 0.000 0.198 236 Q C 2.437 178.465 176.000 0.046 0.000 0.974 236 Q CA 1.285 57.115 55.803 0.044 0.000 0.829 236 Q CB -0.033 28.727 28.738 0.038 0.000 0.894 236 Q HN 0.458 nan 8.270 nan 0.000 0.433 237 L N 0.723 121.976 121.223 0.049 0.000 2.043 237 L HA -0.293 4.048 4.340 0.001 0.000 0.212 237 L C 2.812 179.723 176.870 0.069 0.000 1.075 237 L CA 1.896 56.765 54.840 0.049 0.000 0.752 237 L CB -0.563 41.521 42.059 0.041 0.000 0.891 237 L HN 0.462 nan 8.230 nan 0.000 0.432 238 Q N 0.197 120.048 119.800 0.085 0.000 2.030 238 Q HA -0.300 4.040 4.340 0.001 0.000 0.204 238 Q C 2.169 178.210 176.000 0.069 0.000 0.986 238 Q CA 2.131 57.991 55.803 0.095 0.000 0.843 238 Q CB -0.141 28.657 28.738 0.099 0.000 0.904 238 Q HN 0.481 nan 8.270 nan 0.000 0.420 239 E N 0.055 120.287 120.200 0.053 0.000 2.118 239 E HA -0.217 4.134 4.350 0.001 0.000 0.195 239 E C 1.321 177.943 176.600 0.036 0.000 0.992 239 E CA 1.389 57.812 56.400 0.038 0.000 0.804 239 E CB 0.068 29.788 29.700 0.032 0.000 0.741 239 E HN 0.475 nan 8.360 nan 0.000 0.458 240 E N -1.210 119.015 120.200 0.041 0.000 2.511 240 E HA 0.011 4.362 4.350 0.001 0.000 0.196 240 E C 1.062 177.692 176.600 0.049 0.000 1.066 240 E CA 0.313 56.735 56.400 0.038 0.000 0.871 240 E CB 0.254 29.973 29.700 0.033 0.000 0.863 240 E HN 0.489 nan 8.360 nan 0.000 0.520 241 G N 1.725 110.563 108.800 0.064 0.000 2.179 241 G HA2 -0.382 3.578 3.960 0.001 0.000 0.260 241 G HA3 -0.382 3.578 3.960 0.001 0.000 0.260 241 G C 0.942 175.914 174.900 0.121 0.000 0.977 241 G CA 0.711 45.867 45.100 0.094 0.000 0.641 241 G HN 0.275 nan 8.290 nan 0.000 0.533 242 K N -0.156 120.296 120.400 0.087 0.000 2.097 242 K HA 0.159 4.480 4.320 0.001 0.000 0.206 242 K C 2.473 179.124 176.600 0.085 0.000 1.049 242 K CA 1.359 57.688 56.287 0.069 0.000 0.933 242 K CB -0.194 32.328 32.500 0.036 0.000 0.717 242 K HN 0.484 nan 8.250 nan 0.000 0.442 243 L N -0.300 120.997 121.223 0.123 0.000 2.109 243 L HA -0.150 4.191 4.340 0.001 0.000 0.207 243 L C 2.545 179.556 176.870 0.235 0.000 1.086 243 L CA 1.112 56.061 54.840 0.182 0.000 0.760 243 L CB -0.528 41.673 42.059 0.236 0.000 0.910 243 L HN 0.259 nan 8.230 nan 0.000 0.437 244 H N 0.518 119.658 119.070 0.117 0.000 2.353 244 H HA -0.165 4.392 4.556 0.001 0.000 0.300 244 H C 2.273 177.667 175.328 0.110 0.000 1.090 244 H CA 1.869 57.975 56.048 0.097 0.000 1.327 244 H CB -0.009 29.787 29.762 0.057 0.000 1.383 244 H HN 0.124 nan 8.280 nan 0.000 0.508 245 M N -0.668 118.939 119.600 0.011 0.000 2.117 245 M HA -0.185 4.296 4.480 0.001 0.000 0.262 245 M C 2.453 178.766 176.300 0.021 0.000 1.065 245 M CA 1.928 57.208 55.300 -0.033 0.000 1.114 245 M CB -0.227 32.390 32.600 0.029 0.000 1.361 245 M HN 0.321 nan 8.290 nan 0.000 0.408 246 M N -0.182 119.478 119.600 0.101 0.000 2.108 246 M HA -0.228 4.252 4.480 0.001 0.000 0.261 246 M C 2.273 178.875 176.300 0.503 0.000 1.066 246 M CA 1.704 57.136 55.300 0.220 0.000 1.107 246 M CB -0.475 32.113 32.600 -0.020 0.000 1.356 246 M HN 0.154 nan 8.290 nan 0.000 0.406 247 K N 0.358 121.022 120.400 0.439 0.000 2.026 247 K HA -0.220 4.101 4.320 0.001 0.000 0.208 247 K C 2.099 178.858 176.600 0.265 0.000 1.048 247 K CA 1.450 57.933 56.287 0.326 0.000 0.929 247 K CB -0.070 32.397 32.500 -0.055 0.000 0.713 247 K HN 0.047 nan 8.250 nan 0.000 0.439 248 E N 1.567 121.779 120.200 0.020 0.000 2.110 248 E HA -0.231 4.120 4.350 0.001 0.000 0.193 248 E C 1.753 178.404 176.600 0.085 0.000 0.988 248 E CA 1.491 57.890 56.400 -0.001 0.000 0.804 248 E CB -0.054 29.543 29.700 -0.172 0.000 0.745 248 E HN 0.361 nan 8.360 nan 0.000 0.458 249 K N -0.901 119.527 120.400 0.047 0.000 2.057 249 K HA -0.150 4.170 4.320 0.001 0.000 0.207 249 K C 2.005 178.487 176.600 -0.196 0.000 1.049 249 K CA 1.672 57.876 56.287 -0.138 0.000 0.931 249 K CB -0.349 31.978 32.500 -0.288 0.000 0.714 249 K HN 0.135 nan 8.250 nan 0.000 0.440 250 W N -0.892 120.583 121.300 0.292 0.000 2.737 250 W HA 0.079 4.740 4.660 0.002 0.000 0.262 250 W C 1.658 178.312 176.519 0.225 0.000 1.282 250 W CA -0.364 57.120 57.345 0.232 0.000 1.386 250 W CB 0.029 29.610 29.460 0.202 0.000 1.099 250 W HN 0.148 nan 8.180 nan 0.000 0.621 251 W N 1.095 122.549 121.300 0.258 0.000 3.114 251 W HA 0.150 4.811 4.660 0.000 0.000 0.279 251 W C 1.446 178.040 176.519 0.126 0.000 1.277 251 W CA -0.339 57.153 57.345 0.244 0.000 1.630 251 W CB -0.103 29.466 29.460 0.181 0.000 1.087 251 W HN -0.458 nan 8.180 nan 0.000 0.637 252 R N 2.022 122.673 120.500 0.251 0.000 2.566 252 R HA 0.156 4.497 4.340 0.001 0.000 0.273 252 R C -0.150 176.190 176.300 0.067 0.000 0.981 252 R CA 1.608 57.778 56.100 0.116 0.000 1.091 252 R CB 0.095 30.419 30.300 0.040 0.000 0.924 252 R HN 0.112 nan 8.270 nan 0.000 0.411 253 G N 2.163 110.988 108.800 0.041 0.000 2.451 253 G HA2 0.024 3.985 3.960 0.001 0.000 0.292 253 G HA3 0.024 3.985 3.960 0.001 0.000 0.292 253 G C -0.289 174.613 174.900 0.003 0.000 1.427 253 G CA -0.683 44.419 45.100 0.003 0.000 0.792 253 G HN 0.527 nan 8.290 nan 0.000 0.498 254 N N -0.244 118.450 118.700 -0.011 0.000 2.396 254 N HA 0.158 4.899 4.740 0.001 0.000 0.180 254 N C 1.459 176.967 175.510 -0.004 0.000 1.028 254 N CA 1.741 54.787 53.050 -0.006 0.000 0.893 254 N CB -0.089 38.391 38.487 -0.011 0.000 0.967 254 N HN 1.647 nan 8.380 nan 0.000 0.440 255 G N -0.233 108.562 108.800 -0.009 0.000 2.812 255 G HA2 -0.236 3.725 3.960 0.001 0.000 0.286 255 G HA3 -0.236 3.725 3.960 0.001 0.000 0.286 255 G C -0.713 174.183 174.900 -0.007 0.000 1.381 255 G CA -0.336 44.762 45.100 -0.003 0.000 0.861 255 G HN 0.326 nan 8.290 nan 0.000 0.542 256 c N 1.667 120.266 118.600 -0.002 0.000 2.493 256 c HA 0.841 5.412 4.570 0.001 0.000 0.326 256 c C -1.084 173.006 174.090 0.001 0.000 1.200 256 c CA -0.590 55.737 56.329 -0.003 0.000 1.739 256 c CB 1.097 43.606 42.510 -0.003 0.000 2.300 256 c HN 0.950 nan 8.230 nan 0.000 0.500 257 P HA 0.413 nan 4.420 nan 0.000 0.274 257 P C -0.472 176.830 177.300 0.003 0.000 1.256 257 P CA -0.033 63.068 63.100 0.002 0.000 0.795 257 P CB 0.551 32.251 31.700 0.000 0.000 1.038 258 S N 0.000 115.702 115.700 0.004 0.000 2.498 258 S HA 0.000 4.471 4.470 0.001 0.000 0.327 258 S CA 0.000 58.203 58.200 0.005 0.000 1.107 258 S CB 0.000 63.204 63.200 0.007 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517