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 3fi9_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLSYLTEEKL TIVGAAGMIG SNMAQTAAMM RLTPNLCLYD PFAVGLEGVA DATA SEQUENCE EEIRHCGFEG LNLTFTSDIK EALTDAKYIV SSGGXXXXXX XTREDLLKGN DATA SEQUENCE AEIAAQLGKD IKSYCPDCKH VIIIFNPADI TGLVTLIYSG LKPSQVTTLA DATA SEQUENCE GLDSTRLQSE LAKHFGIKQS LVTNTRTYGG HGEQMAVFAS TAKVNGTPLT DATA SEQUENCE DLIGTDKLTN EQWAELKQRV VKGGANIIKL RGRSSFQSPS YVSIEMIRAA DATA SEQUENCE MGGEAFRWPA GCYVNVPGFE HIMMAMETTI TKDGVKHSDI NQLGNEAERA DATA SEQUENCE ALKESYSHLA KLRDEVIAMG IIPAIADW 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.574 174.600 -0.044 0.000 1.055 0 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 0 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 1 L N 1.210 122.395 121.223 -0.062 0.000 2.476 1 L HA 0.770 5.110 4.340 0.001 0.000 0.264 1 L C 0.856 177.668 176.870 -0.097 0.000 1.224 1 L CA -0.273 54.528 54.840 -0.064 0.000 0.821 1 L CB -0.587 41.433 42.059 -0.065 0.000 1.101 1 L HN 0.811 nan 8.230 nan 0.000 0.488 2 S N -1.203 114.464 115.700 -0.055 0.000 2.603 2 S HA 0.535 5.005 4.470 0.001 0.000 0.268 2 S C -0.322 174.245 174.600 -0.056 0.000 1.317 2 S CA -0.147 58.035 58.200 -0.029 0.000 1.012 2 S CB 0.267 63.487 63.200 0.033 0.000 0.926 2 S HN 0.519 nan 8.310 nan 0.000 0.539 3 Y N 1.211 121.512 120.300 0.002 0.000 2.578 3 Y HA 0.005 4.555 4.550 0.000 0.000 0.339 3 Y C 1.198 177.088 175.900 -0.018 0.000 1.231 3 Y CA 0.098 58.192 58.100 -0.011 0.000 1.461 3 Y CB 0.237 38.693 38.460 -0.007 0.000 1.323 3 Y HN 0.495 nan 8.280 nan 0.000 0.590 4 L N 1.312 122.609 121.223 0.123 0.000 2.156 4 L HA 0.003 4.343 4.340 0.001 0.000 0.208 4 L C 0.863 177.761 176.870 0.046 0.000 1.095 4 L CA 1.806 56.672 54.840 0.042 0.000 0.770 4 L CB -0.252 41.798 42.059 -0.016 0.000 0.914 4 L HN 0.720 nan 8.230 nan 0.000 0.439 5 T N -2.895 111.697 114.554 0.064 0.000 2.792 5 T HA 0.263 4.613 4.350 0.001 0.000 0.303 5 T C 0.079 174.803 174.700 0.039 0.000 1.310 5 T CA -0.537 61.592 62.100 0.048 0.000 1.007 5 T CB 1.104 69.992 68.868 0.032 0.000 1.335 5 T HN 0.083 nan 8.240 nan 0.000 0.504 6 E N 0.728 120.944 120.200 0.026 0.000 2.472 6 E HA 0.169 4.520 4.350 0.001 0.000 0.196 6 E C 0.160 176.767 176.600 0.011 0.000 1.033 6 E CA 0.116 56.508 56.400 -0.013 0.000 0.886 6 E CB 0.372 30.064 29.700 -0.013 0.000 0.944 6 E HN 0.632 nan 8.360 nan 0.000 0.492 7 E N 1.716 121.957 120.200 0.069 0.000 2.404 7 E HA 0.042 4.392 4.350 0.001 0.000 0.261 7 E C 0.251 176.923 176.600 0.120 0.000 1.074 7 E CA 0.071 56.540 56.400 0.114 0.000 0.917 7 E CB 0.850 30.677 29.700 0.211 0.000 0.965 7 E HN -0.094 nan 8.360 nan 0.000 0.433 8 K N 2.388 122.850 120.400 0.102 0.000 2.322 8 K HA 0.144 4.464 4.320 0.001 0.000 0.283 8 K C -0.971 175.721 176.600 0.154 0.000 1.042 8 K CA -0.446 55.892 56.287 0.084 0.000 0.958 8 K CB 0.400 32.925 32.500 0.042 0.000 0.984 8 K HN 0.219 nan 8.250 nan 0.000 0.473 9 L N 4.103 125.399 121.223 0.123 0.000 2.287 9 L HA 0.391 4.731 4.340 0.001 0.000 0.287 9 L C -1.143 175.785 176.870 0.096 0.000 1.022 9 L CA 0.258 55.182 54.840 0.139 0.000 0.814 9 L CB 1.738 43.848 42.059 0.084 0.000 1.217 9 L HN 0.629 nan 8.230 nan 0.000 0.420 10 T N 6.525 121.141 114.554 0.103 0.000 2.779 10 T HA 0.545 4.895 4.350 0.001 0.000 0.280 10 T C -0.229 174.534 174.700 0.105 0.000 0.987 10 T CA -0.295 61.861 62.100 0.093 0.000 0.966 10 T CB 0.859 69.770 68.868 0.072 0.000 0.933 10 T HN 0.320 nan 8.240 nan 0.000 0.442 11 I N 4.218 124.856 120.570 0.113 0.000 2.315 11 I HA 0.299 4.469 4.170 0.001 0.000 0.291 11 I C 0.194 176.411 176.117 0.168 0.000 1.006 11 I CA -0.815 60.556 61.300 0.119 0.000 1.265 11 I CB 0.897 38.953 38.000 0.093 0.000 1.387 11 I HN 0.313 nan 8.210 nan 0.000 0.475 12 V N 5.383 125.407 119.914 0.183 0.000 2.439 12 V HA 0.628 4.749 4.120 0.001 0.000 0.282 12 V C 0.933 177.137 176.094 0.183 0.000 1.039 12 V CA 0.066 62.527 62.300 0.267 0.000 0.913 12 V CB 1.065 33.037 31.823 0.248 0.000 0.983 12 V HN 1.062 nan 8.190 nan 0.000 0.460 13 G N 4.015 112.897 108.800 0.135 0.000 2.140 13 G HA2 -0.130 3.830 3.960 0.001 0.000 0.211 13 G HA3 -0.130 3.830 3.960 0.001 0.000 0.211 13 G C 0.788 175.710 174.900 0.037 0.000 1.013 13 G CA 0.306 45.437 45.100 0.052 0.000 0.705 13 G HN 1.299 nan 8.290 nan 0.000 0.508 14 A N -0.381 122.457 122.820 0.030 0.000 2.121 14 A HA 0.505 4.825 4.320 0.001 0.000 0.218 14 A C 2.591 180.168 177.584 -0.011 0.000 1.154 14 A CA 2.012 54.062 52.037 0.022 0.000 0.679 14 A CB -0.349 18.670 19.000 0.032 0.000 0.795 14 A HN 1.792 nan 8.150 nan 0.000 0.458 15 A N -0.178 122.628 122.820 -0.022 0.000 2.067 15 A HA 0.398 4.718 4.320 0.001 0.000 0.217 15 A C 1.558 179.148 177.584 0.011 0.000 1.156 15 A CA 0.886 52.911 52.037 -0.020 0.000 0.683 15 A CB -0.848 18.164 19.000 0.020 0.000 0.808 15 A HN 0.655 nan 8.150 nan 0.000 0.455 16 G N -2.050 106.759 108.800 0.014 0.000 2.651 16 G HA2 0.359 4.319 3.960 0.001 0.000 0.260 16 G HA3 0.359 4.319 3.960 0.001 0.000 0.260 16 G C 0.886 175.768 174.900 -0.029 0.000 1.216 16 G CA -0.339 44.758 45.100 -0.005 0.000 0.913 16 G HN 0.024 nan 8.290 nan 0.000 0.535 17 M N -0.008 119.536 119.600 -0.093 0.000 2.117 17 M HA -0.042 4.438 4.480 0.001 0.000 0.262 17 M C 2.572 178.902 176.300 0.049 0.000 1.065 17 M CA 1.238 56.420 55.300 -0.195 0.000 1.114 17 M CB -1.007 31.245 32.600 -0.580 0.000 1.361 17 M HN 0.532 nan 8.290 nan 0.000 0.408 18 I N -0.355 120.286 120.570 0.118 0.000 2.142 18 I HA -0.198 3.972 4.170 0.001 0.000 0.240 18 I C 2.615 178.809 176.117 0.128 0.000 1.078 18 I CA 1.516 62.925 61.300 0.182 0.000 1.343 18 I CB -1.096 36.995 38.000 0.151 0.000 1.046 18 I HN 0.324 nan 8.210 nan 0.000 0.405 19 G N 0.540 109.392 108.800 0.085 0.000 2.422 19 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 19 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 19 G C 1.816 176.752 174.900 0.061 0.000 1.146 19 G CA 1.149 46.292 45.100 0.071 0.000 0.769 19 G HN 0.514 nan 8.290 nan 0.000 0.547 20 S N 0.748 116.478 115.700 0.050 0.000 2.368 20 S HA -0.162 4.308 4.470 0.001 0.000 0.224 20 S C 2.084 176.731 174.600 0.079 0.000 1.029 20 S CA 1.432 59.657 58.200 0.040 0.000 0.988 20 S CB -0.538 62.668 63.200 0.010 0.000 0.838 20 S HN 0.417 nan 8.310 nan 0.000 0.462 21 N N 1.443 120.218 118.700 0.126 0.000 2.188 21 N HA -0.029 4.711 4.740 0.001 0.000 0.184 21 N C 1.815 177.395 175.510 0.117 0.000 1.018 21 N CA 1.450 54.593 53.050 0.155 0.000 0.858 21 N CB -0.315 38.313 38.487 0.235 0.000 0.989 21 N HN 0.520 nan 8.380 nan 0.000 0.426 22 M N 0.343 120.002 119.600 0.097 0.000 2.159 22 M HA -0.093 4.388 4.480 0.001 0.000 0.263 22 M C 2.347 178.670 176.300 0.038 0.000 1.063 22 M CA 1.468 56.807 55.300 0.066 0.000 1.110 22 M CB -0.212 32.424 32.600 0.060 0.000 1.374 22 M HN 0.161 nan 8.290 nan 0.000 0.411 23 A N -0.096 122.747 122.820 0.039 0.000 1.877 23 A HA -0.242 4.078 4.320 0.001 0.000 0.216 23 A C 2.036 179.608 177.584 -0.020 0.000 1.186 23 A CA 1.875 53.919 52.037 0.012 0.000 0.620 23 A CB -0.850 18.164 19.000 0.023 0.000 0.822 23 A HN 0.589 nan 8.150 nan 0.000 0.443 24 Q N -0.819 119.001 119.800 0.034 0.000 2.119 24 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 24 Q C 1.949 177.945 176.000 -0.007 0.000 0.972 24 Q CA 2.008 57.847 55.803 0.060 0.000 0.847 24 Q CB -0.259 28.576 28.738 0.162 0.000 0.903 24 Q HN 0.590 nan 8.270 nan 0.000 0.433 25 T N 0.574 115.149 114.554 0.036 0.000 2.777 25 T HA -0.066 4.284 4.350 0.001 0.000 0.266 25 T C 1.798 176.478 174.700 -0.034 0.000 1.040 25 T CA 1.171 63.300 62.100 0.049 0.000 1.141 25 T CB -0.339 68.595 68.868 0.109 0.000 0.868 25 T HN 0.464 nan 8.240 nan 0.000 0.444 26 A N 1.473 124.257 122.820 -0.061 0.000 1.902 26 A HA 0.160 4.480 4.320 0.001 0.000 0.217 26 A C 2.629 180.125 177.584 -0.146 0.000 1.181 26 A CA 1.818 53.805 52.037 -0.083 0.000 0.623 26 A CB -1.078 17.889 19.000 -0.056 0.000 0.818 26 A HN 0.500 nan 8.150 nan 0.000 0.443 27 A N -0.525 122.120 122.820 -0.291 0.000 1.877 27 A HA -0.113 4.208 4.320 0.001 0.000 0.216 27 A C 2.258 179.493 177.584 -0.580 0.000 1.186 27 A CA 1.801 53.489 52.037 -0.582 0.000 0.620 27 A CB -0.556 17.700 19.000 -1.240 0.000 0.822 27 A HN 0.522 nan 8.150 nan 0.000 0.443 28 M N -1.205 118.146 119.600 -0.414 0.000 2.149 28 M HA -0.123 4.357 4.480 0.001 0.000 0.261 28 M C 2.170 178.434 176.300 -0.061 0.000 1.064 28 M CA 1.581 56.833 55.300 -0.080 0.000 1.102 28 M CB -0.388 32.263 32.600 0.084 0.000 1.369 28 M HN 0.375 nan 8.290 nan 0.000 0.408 29 M N -0.636 118.920 119.600 -0.072 0.000 2.630 29 M HA -0.013 4.468 4.480 0.001 0.000 0.254 29 M C -0.067 176.173 176.300 -0.101 0.000 1.092 29 M CA 0.671 55.938 55.300 -0.055 0.000 1.087 29 M CB -0.127 32.447 32.600 -0.043 0.000 1.453 29 M HN 0.170 nan 8.290 nan 0.000 0.509 30 R N 0.298 120.707 120.500 -0.152 0.000 3.251 30 R HA -0.194 4.147 4.340 0.001 0.000 0.249 30 R C 0.449 176.744 176.300 -0.008 0.000 0.949 30 R CA -0.095 55.849 56.100 -0.260 0.000 0.645 30 R CB -2.383 27.544 30.300 -0.622 0.000 1.065 30 R HN 0.452 nan 8.270 nan 0.000 0.452 31 L N -1.333 119.929 121.223 0.065 0.000 2.044 31 L HA -0.015 4.326 4.340 0.001 0.000 0.205 31 L C 1.373 178.326 176.870 0.137 0.000 1.075 31 L CA 1.705 56.567 54.840 0.037 0.000 0.747 31 L CB -0.050 41.978 42.059 -0.052 0.000 0.903 31 L HN 0.411 nan 8.230 nan 0.000 0.435 32 T N -2.320 112.352 114.554 0.195 0.000 2.932 32 T HA 0.316 4.666 4.350 0.001 0.000 0.318 32 T C -2.345 172.231 174.700 -0.205 0.000 1.265 32 T CA -1.347 60.777 62.100 0.039 0.000 1.036 32 T CB 1.954 70.811 68.868 -0.019 0.000 1.209 32 T HN -0.255 nan 8.240 nan 0.000 0.484 33 P HA 0.085 nan 4.420 nan 0.000 0.225 33 P C 0.165 177.319 177.300 -0.244 0.000 1.156 33 P CA 0.515 63.201 63.100 -0.691 0.000 0.787 33 P CB 0.093 31.309 31.700 -0.806 0.000 0.802 34 N N 0.947 119.548 118.700 -0.164 0.000 3.034 34 N HA 0.159 4.899 4.740 0.001 0.000 0.265 34 N C -0.520 174.977 175.510 -0.021 0.000 1.166 34 N CA -0.251 52.758 53.050 -0.069 0.000 1.081 34 N CB 0.190 38.647 38.487 -0.050 0.000 1.378 34 N HN 0.104 nan 8.380 nan 0.000 0.520 35 L N 1.439 122.656 121.223 -0.010 0.000 2.272 35 L HA 0.402 4.743 4.340 0.001 0.000 0.289 35 L C -0.567 176.330 176.870 0.045 0.000 1.032 35 L CA -0.687 54.164 54.840 0.018 0.000 0.810 35 L CB 1.039 43.103 42.059 0.007 0.000 1.205 35 L HN 0.332 nan 8.230 nan 0.000 0.422 36 C N 6.803 126.139 119.300 0.061 0.000 2.345 36 C HA 0.624 5.084 4.460 0.001 0.000 0.323 36 C C -0.533 174.526 174.990 0.116 0.000 1.276 36 C CA -0.957 58.111 59.018 0.084 0.000 1.543 36 C CB 0.076 27.855 27.740 0.064 0.000 2.211 36 C HN 0.802 nan 8.230 nan 0.000 0.493 37 L N 6.420 127.734 121.223 0.151 0.000 2.287 37 L HA 0.450 4.790 4.340 0.001 0.000 0.287 37 L C -0.789 176.202 176.870 0.202 0.000 1.022 37 L CA -0.538 54.395 54.840 0.153 0.000 0.814 37 L CB 1.034 43.162 42.059 0.115 0.000 1.217 37 L HN 0.715 nan 8.230 nan 0.000 0.420 38 Y N 3.640 123.982 120.300 0.069 0.000 2.376 38 Y HA 0.579 5.129 4.550 0.001 0.000 0.340 38 Y C -1.077 174.857 175.900 0.056 0.000 0.965 38 Y CA -0.532 57.604 58.100 0.061 0.000 1.078 38 Y CB 1.620 40.104 38.460 0.040 0.000 1.193 38 Y HN 0.549 nan 8.280 nan 0.000 0.452 39 D N 7.210 127.065 120.400 -0.909 0.000 2.803 39 D HA 0.199 4.839 4.640 0.001 0.000 0.218 39 D C -2.409 173.456 176.300 -0.724 0.000 1.245 39 D CA -1.658 51.880 54.000 -0.770 0.000 0.821 39 D CB 3.212 43.860 40.800 -0.252 0.000 1.626 39 D HN 0.327 nan 8.370 nan 0.000 0.487 40 P HA -0.072 nan 4.420 nan 0.000 0.222 40 P C 0.683 177.987 177.300 0.007 0.000 1.147 40 P CA 0.364 63.372 63.100 -0.154 0.000 0.790 40 P CB 0.049 31.726 31.700 -0.038 0.000 0.780 41 F N 1.400 121.250 119.950 -0.168 0.000 2.515 41 F HA 0.515 5.042 4.527 0.001 0.000 0.353 41 F C 1.341 177.086 175.800 -0.091 0.000 1.213 41 F CA -1.847 56.089 58.000 -0.107 0.000 1.194 41 F CB -0.319 38.621 39.000 -0.100 0.000 1.488 41 F HN -0.117 nan 8.300 nan 0.000 0.619 42 A N 4.186 126.917 122.820 -0.148 0.000 1.933 42 A HA -0.077 4.243 4.320 0.001 0.000 0.218 42 A C 2.050 179.419 177.584 -0.358 0.000 1.175 42 A CA 1.878 53.806 52.037 -0.182 0.000 0.628 42 A CB -0.741 18.227 19.000 -0.055 0.000 0.814 42 A HN 0.512 nan 8.150 nan 0.000 0.444 43 V N -0.329 119.220 119.914 -0.608 0.000 2.379 43 V HA -0.114 4.006 4.120 0.001 0.000 0.245 43 V C 2.807 178.481 176.094 -0.700 0.000 1.044 43 V CA 1.828 63.792 62.300 -0.560 0.000 1.036 43 V CB -1.276 30.302 31.823 -0.409 0.000 0.664 43 V HN 0.591 nan 8.190 nan 0.000 0.453 44 G N -0.144 107.878 108.800 -1.298 0.000 2.422 44 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 44 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 44 G C 1.574 176.221 174.900 -0.421 0.000 1.146 44 G CA 1.082 45.749 45.100 -0.721 0.000 0.769 44 G HN 0.413 nan 8.290 nan 0.000 0.547 45 L N 0.812 121.781 121.223 -0.423 0.000 2.017 45 L HA -0.004 4.337 4.340 0.001 0.000 0.208 45 L C 2.578 179.173 176.870 -0.458 0.000 1.073 45 L CA 2.583 57.240 54.840 -0.305 0.000 0.745 45 L CB -0.709 41.238 42.059 -0.186 0.000 0.894 45 L HN 0.438 nan 8.230 nan 0.000 0.432 46 E N -1.082 118.836 120.200 -0.469 0.000 2.110 46 E HA -0.190 4.161 4.350 0.001 0.000 0.193 46 E C 2.050 178.360 176.600 -0.482 0.000 0.988 46 E CA 1.063 57.093 56.400 -0.616 0.000 0.804 46 E CB -0.401 29.130 29.700 -0.283 0.000 0.745 46 E HN 0.628 nan 8.360 nan 0.000 0.458 47 G N 0.267 108.865 108.800 -0.337 0.000 2.408 47 G HA2 -0.190 3.770 3.960 0.001 0.000 0.217 47 G HA3 -0.190 3.770 3.960 0.001 0.000 0.217 47 G C 1.617 176.370 174.900 -0.246 0.000 1.150 47 G CA 0.768 45.722 45.100 -0.243 0.000 0.776 47 G HN 0.210 nan 8.290 nan 0.000 0.542 48 V N 1.613 121.371 119.914 -0.259 0.000 2.295 48 V HA -0.130 3.991 4.120 0.001 0.000 0.246 48 V C 3.332 179.278 176.094 -0.246 0.000 1.049 48 V CA 2.022 64.200 62.300 -0.203 0.000 1.024 48 V CB -0.941 30.787 31.823 -0.158 0.000 0.648 48 V HN 0.451 nan 8.190 nan 0.000 0.447 49 A N -0.442 122.137 122.820 -0.402 0.000 1.908 49 A HA -0.217 4.103 4.320 0.001 0.000 0.218 49 A C 2.197 179.582 177.584 -0.330 0.000 1.181 49 A CA 1.724 53.521 52.037 -0.401 0.000 0.627 49 A CB -0.441 18.040 19.000 -0.866 0.000 0.818 49 A HN 0.535 nan 8.150 nan 0.000 0.445 50 E N 0.100 120.057 120.200 -0.406 0.000 2.051 50 E HA -0.182 4.169 4.350 0.001 0.000 0.192 50 E C 1.957 178.091 176.600 -0.776 0.000 0.991 50 E CA 1.204 57.287 56.400 -0.527 0.000 0.799 50 E CB -0.402 29.076 29.700 -0.370 0.000 0.748 50 E HN 0.690 nan 8.360 nan 0.000 0.449 51 E N 0.332 120.286 120.200 -0.410 0.000 2.085 51 E HA -0.161 4.190 4.350 0.001 0.000 0.194 51 E C 2.164 178.690 176.600 -0.123 0.000 0.994 51 E CA 0.690 56.952 56.400 -0.230 0.000 0.801 51 E CB -0.065 29.579 29.700 -0.093 0.000 0.743 51 E HN 0.211 nan 8.360 nan 0.000 0.453 52 I N 0.825 121.355 120.570 -0.066 0.000 2.179 52 I HA -0.237 3.933 4.170 0.001 0.000 0.242 52 I C 2.388 178.575 176.117 0.115 0.000 1.088 52 I CA 1.218 62.584 61.300 0.111 0.000 1.357 52 I CB -1.039 37.032 38.000 0.118 0.000 1.051 52 I HN 0.060 nan 8.210 nan 0.000 0.409 53 R N 0.034 120.529 120.500 -0.008 0.000 2.105 53 R HA -0.177 4.163 4.340 0.001 0.000 0.239 53 R C 2.120 178.488 176.300 0.113 0.000 1.135 53 R CA 1.398 57.527 56.100 0.048 0.000 0.967 53 R CB -0.505 29.799 30.300 0.006 0.000 0.861 53 R HN 0.583 nan 8.270 nan 0.000 0.442 54 H N -1.553 117.515 119.070 -0.002 0.000 2.559 54 H HA -0.005 4.551 4.556 0.001 0.000 0.273 54 H C 1.724 176.995 175.328 -0.095 0.000 1.000 54 H CA 0.124 56.150 56.048 -0.037 0.000 1.195 54 H CB 0.098 29.842 29.762 -0.030 0.000 1.368 54 H HN 0.242 nan 8.280 nan 0.000 0.592 55 C N 0.074 119.339 119.300 -0.057 0.000 2.446 55 C HA 0.077 4.538 4.460 0.001 0.000 0.279 55 C C 1.855 176.592 174.990 -0.423 0.000 1.366 55 C CA 0.922 59.742 59.018 -0.331 0.000 1.763 55 C CB -0.821 26.495 27.740 -0.707 0.000 1.929 55 C HN 0.873 nan 8.230 nan 0.000 0.509 56 G N 0.579 109.232 108.800 -0.244 0.000 2.326 56 G HA2 -0.244 3.716 3.960 0.001 0.000 0.286 56 G HA3 -0.244 3.716 3.960 0.001 0.000 0.286 56 G C -0.300 174.511 174.900 -0.149 0.000 1.096 56 G CA -0.498 44.523 45.100 -0.132 0.000 1.003 56 G HN 0.391 nan 8.290 nan 0.000 0.503 57 F N 0.435 120.428 119.950 0.071 0.000 2.506 57 F HA 0.376 4.904 4.527 0.000 0.000 0.371 57 F C 1.102 176.965 175.800 0.104 0.000 1.078 57 F CA -0.489 57.560 58.000 0.082 0.000 1.195 57 F CB 0.881 39.940 39.000 0.100 0.000 1.099 57 F HN 0.324 nan 8.300 nan 0.000 0.548 58 E N 1.949 122.306 120.200 0.263 0.000 2.415 58 E HA 0.317 4.667 4.350 0.001 0.000 0.260 58 E C 1.087 177.859 176.600 0.287 0.000 1.016 58 E CA 1.141 57.662 56.400 0.200 0.000 0.924 58 E CB 0.159 29.939 29.700 0.135 0.000 0.961 58 E HN 0.840 nan 8.360 nan 0.000 0.459 59 G N 3.462 112.399 108.800 0.228 0.000 2.184 59 G HA2 -0.309 3.652 3.960 0.001 0.000 0.264 59 G HA3 -0.309 3.652 3.960 0.001 0.000 0.264 59 G C -0.012 174.965 174.900 0.129 0.000 0.975 59 G CA 0.211 45.438 45.100 0.212 0.000 0.642 59 G HN 0.519 nan 8.290 nan 0.000 0.536 60 L N 1.209 122.553 121.223 0.202 0.000 2.416 60 L HA 0.511 4.852 4.340 0.001 0.000 0.272 60 L C 0.074 176.971 176.870 0.045 0.000 1.161 60 L CA -0.275 54.638 54.840 0.121 0.000 0.845 60 L CB 0.564 42.752 42.059 0.216 0.000 1.119 60 L HN 0.126 nan 8.230 nan 0.000 0.464 61 N N 5.095 123.781 118.700 -0.022 0.000 3.112 61 N HA 0.173 4.913 4.740 0.001 0.000 0.270 61 N C -0.809 174.712 175.510 0.018 0.000 1.385 61 N CA -0.424 52.622 53.050 -0.007 0.000 0.986 61 N CB 0.460 38.919 38.487 -0.046 0.000 1.261 61 N HN 0.438 nan 8.380 nan 0.000 0.495 62 L N 1.730 122.990 121.223 0.061 0.000 2.416 62 L HA 0.232 4.573 4.340 0.001 0.000 0.272 62 L C 0.520 177.452 176.870 0.104 0.000 1.161 62 L CA 0.367 55.260 54.840 0.087 0.000 0.845 62 L CB 0.515 42.646 42.059 0.120 0.000 1.119 62 L HN 0.332 nan 8.230 nan 0.000 0.464 63 T N 2.004 116.621 114.554 0.106 0.000 2.907 63 T HA 0.772 5.122 4.350 0.001 0.000 0.292 63 T C -0.628 174.185 174.700 0.189 0.000 1.043 63 T CA -0.657 61.488 62.100 0.075 0.000 1.003 63 T CB 1.467 70.332 68.868 -0.006 0.000 1.084 63 T HN 0.474 nan 8.240 nan 0.000 0.483 64 F N -1.335 118.616 119.950 0.001 0.000 2.613 64 F HA 0.890 5.417 4.527 0.001 0.000 0.310 64 F C -0.642 175.161 175.800 0.005 0.000 1.085 64 F CA -0.860 57.141 58.000 0.001 0.000 0.945 64 F CB 2.016 41.001 39.000 -0.025 0.000 1.298 64 F HN 0.883 nan 8.300 nan 0.000 0.455 65 T N 0.126 114.766 114.554 0.144 0.000 2.886 65 T HA 0.375 4.726 4.350 0.001 0.000 0.330 65 T C -0.655 174.130 174.700 0.141 0.000 1.488 65 T CA -0.433 61.704 62.100 0.063 0.000 1.054 65 T CB 1.625 70.507 68.868 0.023 0.000 1.348 65 T HN 0.737 nan 8.240 nan 0.000 0.489 66 S N 2.230 117.982 115.700 0.087 0.000 2.572 66 S HA 0.234 4.704 4.470 0.001 0.000 0.228 66 S C -0.093 174.666 174.600 0.264 0.000 0.963 66 S CA -0.315 57.921 58.200 0.061 0.000 0.939 66 S CB -0.117 63.078 63.200 -0.008 0.000 0.804 66 S HN 0.723 nan 8.310 nan 0.000 0.480 67 D N 0.815 121.353 120.400 0.231 0.000 2.392 67 D HA 0.347 4.987 4.640 0.001 0.000 0.228 67 D C 0.953 177.269 176.300 0.027 0.000 1.074 67 D CA -0.371 53.697 54.000 0.114 0.000 0.838 67 D CB 0.598 41.397 40.800 -0.002 0.000 1.067 67 D HN -0.069 nan 8.370 nan 0.000 0.511 68 I N 4.425 124.943 120.570 -0.086 0.000 2.286 68 I HA -0.125 4.045 4.170 0.001 0.000 0.248 68 I C 2.045 177.911 176.117 -0.419 0.000 1.115 68 I CA 1.416 62.484 61.300 -0.387 0.000 1.392 68 I CB -0.085 37.711 38.000 -0.340 0.000 1.065 68 I HN 0.465 nan 8.210 nan 0.000 0.418 69 K N 0.397 120.454 120.400 -0.572 0.000 2.063 69 K HA -0.236 4.084 4.320 0.001 0.000 0.208 69 K C 2.022 178.322 176.600 -0.501 0.000 1.048 69 K CA 1.914 57.595 56.287 -1.010 0.000 0.928 69 K CB -0.165 31.776 32.500 -0.932 0.000 0.713 69 K HN 0.446 nan 8.250 nan 0.000 0.442 70 E N -0.193 119.834 120.200 -0.288 0.000 2.077 70 E HA -0.192 4.158 4.350 0.001 0.000 0.193 70 E C 1.959 178.484 176.600 -0.125 0.000 0.989 70 E CA 1.078 57.377 56.400 -0.167 0.000 0.800 70 E CB -0.101 29.535 29.700 -0.106 0.000 0.746 70 E HN 0.429 nan 8.360 nan 0.000 0.452 71 A N 1.020 123.770 122.820 -0.118 0.000 1.898 71 A HA -0.123 4.198 4.320 0.001 0.000 0.216 71 A C 2.118 179.653 177.584 -0.081 0.000 1.181 71 A CA 1.027 53.025 52.037 -0.064 0.000 0.620 71 A CB -0.438 18.518 19.000 -0.073 0.000 0.819 71 A HN 0.136 nan 8.150 nan 0.000 0.442 72 L N -0.220 120.924 121.223 -0.132 0.000 2.418 72 L HA 0.010 4.350 4.340 0.001 0.000 0.218 72 L C 0.406 177.260 176.870 -0.027 0.000 1.125 72 L CA 0.084 54.891 54.840 -0.055 0.000 0.835 72 L CB -0.618 41.445 42.059 0.006 0.000 0.953 72 L HN 0.166 nan 8.230 nan 0.000 0.454 73 T N 1.272 115.783 114.554 -0.072 0.000 2.831 73 T HA -0.041 4.310 4.350 0.001 0.000 0.291 73 T C 0.470 175.156 174.700 -0.023 0.000 0.981 73 T CA 0.224 62.300 62.100 -0.040 0.000 1.174 73 T CB 0.374 69.197 68.868 -0.074 0.000 0.929 73 T HN 0.301 nan 8.240 nan 0.000 0.532 74 D N -0.432 119.963 120.400 -0.009 0.000 2.946 74 D HA -0.173 4.468 4.640 0.001 0.000 0.202 74 D C 0.541 176.836 176.300 -0.007 0.000 1.068 74 D CA 1.214 55.208 54.000 -0.009 0.000 1.011 74 D CB -1.371 39.423 40.800 -0.009 0.000 1.105 74 D HN 0.833 nan 8.370 nan 0.000 0.425 75 A N 0.570 123.385 122.820 -0.007 0.000 2.524 75 A HA 0.171 4.491 4.320 0.001 0.000 0.250 75 A C 1.365 178.921 177.584 -0.046 0.000 1.078 75 A CA 0.589 52.624 52.037 -0.003 0.000 0.761 75 A CB 0.565 19.566 19.000 0.001 0.000 1.012 75 A HN -0.009 nan 8.150 nan 0.000 0.500 76 K N 1.077 121.436 120.400 -0.068 0.000 2.367 76 K HA 0.161 4.482 4.320 0.001 0.000 0.195 76 K C -0.901 175.306 176.600 -0.654 0.000 1.060 76 K CA 0.852 56.957 56.287 -0.303 0.000 1.022 76 K CB 0.285 32.598 32.500 -0.312 0.000 0.894 76 K HN 0.740 nan 8.250 nan 0.000 0.540 77 Y N -0.148 120.171 120.300 0.032 0.000 2.477 77 Y HA 0.525 5.076 4.550 0.000 0.000 0.347 77 Y C -0.191 175.732 175.900 0.038 0.000 0.981 77 Y CA -0.911 57.217 58.100 0.047 0.000 1.033 77 Y CB 1.976 40.462 38.460 0.043 0.000 1.245 77 Y HN -0.270 nan 8.280 nan 0.000 0.455 78 I N 3.030 123.703 120.570 0.171 0.000 2.619 78 I HA 0.540 4.711 4.170 0.001 0.000 0.292 78 I C -1.364 174.822 176.117 0.116 0.000 1.100 78 I CA -1.046 60.322 61.300 0.114 0.000 1.043 78 I CB 2.252 40.287 38.000 0.058 0.000 1.239 78 I HN 0.249 nan 8.210 nan 0.000 0.420 79 V N 4.077 124.055 119.914 0.107 0.000 2.483 79 V HA 0.407 4.527 4.120 0.001 0.000 0.297 79 V C -0.306 175.858 176.094 0.116 0.000 1.027 79 V CA -0.485 61.872 62.300 0.094 0.000 0.855 79 V CB 1.855 33.720 31.823 0.071 0.000 0.995 79 V HN 0.754 nan 8.190 nan 0.000 0.424 80 S N 2.738 118.521 115.700 0.139 0.000 2.498 80 S HA 0.453 4.923 4.470 0.001 0.000 0.317 80 S C 0.577 175.345 174.600 0.280 0.000 1.090 80 S CA -0.117 58.214 58.200 0.217 0.000 1.089 80 S CB 1.384 64.768 63.200 0.307 0.000 0.997 80 S HN 0.926 nan 8.310 nan 0.000 0.470 81 S N 2.954 118.790 115.700 0.227 0.000 2.588 81 S HA 0.314 4.784 4.470 0.001 0.000 0.245 81 S C 0.716 175.395 174.600 0.132 0.000 1.021 81 S CA -0.385 57.957 58.200 0.236 0.000 1.006 81 S CB 0.223 63.510 63.200 0.145 0.000 0.830 81 S HN 0.801 nan 8.310 nan 0.000 0.468 82 G N 1.068 109.899 108.800 0.053 0.000 3.343 82 G HA2 0.548 4.508 3.960 0.001 0.000 0.279 82 G HA3 0.548 4.508 3.960 0.001 0.000 0.279 82 G C 0.439 174.900 174.900 -0.732 0.000 0.919 82 G CA -0.354 44.632 45.100 -0.190 0.000 1.812 82 G HN 0.541 nan 8.290 nan 0.000 0.584 92 R N 0.469 120.983 120.500 0.023 0.000 2.096 92 R HA 0.235 4.575 4.340 0.001 0.000 0.235 92 R C 2.573 178.892 176.300 0.032 0.000 1.127 92 R CA 3.019 59.137 56.100 0.031 0.000 0.968 92 R CB -2.087 28.232 30.300 0.032 0.000 0.861 92 R HN 1.213 nan 8.270 nan 0.000 0.440 93 E N 1.456 121.671 120.200 0.025 0.000 2.150 93 E HA -0.154 4.196 4.350 0.001 0.000 0.193 93 E C 1.874 178.489 176.600 0.026 0.000 0.985 93 E CA 1.272 57.687 56.400 0.025 0.000 0.814 93 E CB -0.502 29.209 29.700 0.019 0.000 0.752 93 E HN 0.743 nan 8.360 nan 0.000 0.466 94 D N -0.088 120.325 120.400 0.021 0.000 2.123 94 D HA 0.017 4.658 4.640 0.001 0.000 0.200 94 D C 1.994 178.308 176.300 0.022 0.000 0.976 94 D CA 0.576 54.587 54.000 0.018 0.000 0.831 94 D CB -0.062 40.745 40.800 0.011 0.000 0.974 94 D HN 0.345 nan 8.370 nan 0.000 0.469 95 L N 0.158 121.398 121.223 0.028 0.000 2.083 95 L HA -0.139 4.201 4.340 0.001 0.000 0.209 95 L C 2.215 179.117 176.870 0.053 0.000 1.083 95 L CA 0.502 55.364 54.840 0.037 0.000 0.752 95 L CB -0.265 41.819 42.059 0.043 0.000 0.899 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 L N 0.351 121.607 121.223 0.055 0.000 1.994 96 L HA -0.252 4.089 4.340 0.001 0.000 0.208 96 L C 2.537 179.444 176.870 0.061 0.000 1.071 96 L CA 1.953 56.832 54.840 0.065 0.000 0.745 96 L CB -0.638 41.455 42.059 0.057 0.000 0.892 96 L HN 0.101 nan 8.230 nan 0.000 0.431 97 K N -0.944 119.483 120.400 0.045 0.000 2.057 97 K HA -0.125 4.195 4.320 0.001 0.000 0.207 97 K C 1.989 178.608 176.600 0.032 0.000 1.049 97 K CA 1.393 57.703 56.287 0.037 0.000 0.931 97 K CB -0.666 31.850 32.500 0.026 0.000 0.714 97 K HN 0.521 nan 8.250 nan 0.000 0.440 98 G N 1.043 109.860 108.800 0.027 0.000 2.446 98 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 98 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 98 G C 1.331 176.247 174.900 0.026 0.000 1.168 98 G CA 0.854 45.962 45.100 0.014 0.000 0.771 98 G HN 0.308 nan 8.290 nan 0.000 0.551 99 N N 1.075 119.815 118.700 0.068 0.000 2.270 99 N HA -0.032 4.708 4.740 0.001 0.000 0.181 99 N C 2.556 178.179 175.510 0.189 0.000 1.016 99 N CA 1.032 54.171 53.050 0.149 0.000 0.870 99 N CB -0.260 38.366 38.487 0.232 0.000 0.979 99 N HN 0.309 nan 8.380 nan 0.000 0.431 100 A N 1.909 124.799 122.820 0.116 0.000 1.902 100 A HA -0.135 4.186 4.320 0.001 0.000 0.217 100 A C 2.054 179.659 177.584 0.035 0.000 1.181 100 A CA 1.179 53.268 52.037 0.087 0.000 0.623 100 A CB -0.226 18.815 19.000 0.069 0.000 0.818 100 A HN 0.149 nan 8.150 nan 0.000 0.443 101 E N 0.031 120.237 120.200 0.010 0.000 2.072 101 E HA -0.142 4.208 4.350 0.001 0.000 0.191 101 E C 1.954 178.523 176.600 -0.052 0.000 0.985 101 E CA 1.206 57.578 56.400 -0.047 0.000 0.801 101 E CB -0.420 29.259 29.700 -0.035 0.000 0.750 101 E HN 0.760 nan 8.360 nan 0.000 0.452 102 I N 1.153 121.717 120.570 -0.009 0.000 2.394 102 I HA -0.189 3.981 4.170 0.001 0.000 0.251 102 I C 2.499 178.651 176.117 0.059 0.000 1.136 102 I CA 0.908 62.193 61.300 -0.026 0.000 1.425 102 I CB -0.325 37.597 38.000 -0.130 0.000 1.079 102 I HN -0.031 nan 8.210 nan 0.000 0.425 103 A N 0.905 123.833 122.820 0.182 0.000 1.930 103 A HA -0.109 4.212 4.320 0.001 0.000 0.217 103 A C 2.567 180.145 177.584 -0.011 0.000 1.175 103 A CA 1.736 53.899 52.037 0.209 0.000 0.627 103 A CB -0.762 18.341 19.000 0.173 0.000 0.815 103 A HN 0.406 nan 8.150 nan 0.000 0.443 104 A N -0.930 121.785 122.820 -0.175 0.000 1.902 104 A HA -0.188 4.132 4.320 0.001 0.000 0.217 104 A C 2.150 179.475 177.584 -0.432 0.000 1.181 104 A CA 2.076 53.758 52.037 -0.591 0.000 0.623 104 A CB -0.536 17.861 19.000 -1.006 0.000 0.818 104 A HN 0.515 nan 8.150 nan 0.000 0.443 105 Q N -0.637 119.015 119.800 -0.247 0.000 2.124 105 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 105 Q C 1.833 177.788 176.000 -0.075 0.000 0.977 105 Q CA 1.734 57.453 55.803 -0.140 0.000 0.850 105 Q CB -0.484 28.204 28.738 -0.083 0.000 0.901 105 Q HN 0.548 nan 8.270 nan 0.000 0.429 106 L N -0.375 120.829 121.223 -0.031 0.000 2.056 106 L HA 0.057 4.397 4.340 0.001 0.000 0.207 106 L C 2.005 178.871 176.870 -0.007 0.000 1.078 106 L CA 2.428 57.272 54.840 0.007 0.000 0.749 106 L CB -1.229 40.879 42.059 0.080 0.000 0.901 106 L HN 0.270 nan 8.230 nan 0.000 0.433 107 G N -0.414 108.381 108.800 -0.009 0.000 2.491 107 G HA2 -0.320 3.641 3.960 0.001 0.000 0.218 107 G HA3 -0.320 3.641 3.960 0.001 0.000 0.218 107 G C 1.668 176.571 174.900 0.007 0.000 1.180 107 G CA 1.052 46.164 45.100 0.020 0.000 0.774 107 G HN 0.453 nan 8.290 nan 0.000 0.562 108 K N 0.260 120.653 120.400 -0.011 0.000 2.103 108 K HA -0.093 4.227 4.320 0.001 0.000 0.207 108 K C 2.156 178.684 176.600 -0.120 0.000 1.048 108 K CA 1.425 57.691 56.287 -0.034 0.000 0.930 108 K CB -0.119 32.349 32.500 -0.053 0.000 0.716 108 K HN 0.171 nan 8.250 nan 0.000 0.444 109 D N 0.820 121.161 120.400 -0.099 0.000 2.117 109 D HA -0.093 4.547 4.640 0.001 0.000 0.198 109 D C 1.861 178.113 176.300 -0.080 0.000 0.982 109 D CA 0.935 54.873 54.000 -0.103 0.000 0.828 109 D CB -0.122 40.702 40.800 0.040 0.000 0.967 109 D HN 0.164 nan 8.370 nan 0.000 0.464 110 I N 0.720 121.265 120.570 -0.042 0.000 2.286 110 I HA -0.231 3.939 4.170 0.001 0.000 0.248 110 I C 2.392 178.467 176.117 -0.071 0.000 1.115 110 I CA 0.976 62.257 61.300 -0.031 0.000 1.392 110 I CB -0.045 37.935 38.000 -0.033 0.000 1.065 110 I HN -0.053 nan 8.210 nan 0.000 0.418 111 K N 0.507 120.845 120.400 -0.102 0.000 2.103 111 K HA -0.107 4.213 4.320 0.001 0.000 0.204 111 K C 2.189 178.692 176.600 -0.163 0.000 1.052 111 K CA 1.411 57.633 56.287 -0.109 0.000 0.945 111 K CB 0.127 32.576 32.500 -0.085 0.000 0.722 111 K HN 0.154 nan 8.250 nan 0.000 0.443 112 S N -0.237 115.281 115.700 -0.304 0.000 2.377 112 S HA -0.060 4.410 4.470 0.001 0.000 0.223 112 S C 1.297 175.674 174.600 -0.372 0.000 1.030 112 S CA 0.894 58.807 58.200 -0.478 0.000 0.970 112 S CB -0.142 62.482 63.200 -0.961 0.000 0.830 112 S HN 0.342 nan 8.310 nan 0.000 0.473 113 Y N 0.020 120.294 120.300 -0.044 0.000 2.498 113 Y HA 0.283 4.833 4.550 0.001 0.000 0.259 113 Y C 1.321 177.192 175.900 -0.050 0.000 1.086 113 Y CA -1.187 56.885 58.100 -0.048 0.000 1.287 113 Y CB -0.014 38.411 38.460 -0.060 0.000 1.146 113 Y HN 0.438 nan 8.280 nan 0.000 0.523 114 C N -2.225 117.115 119.300 0.066 0.000 3.181 114 C HA 0.402 4.862 4.460 0.001 0.000 0.216 114 C C -1.705 173.268 174.990 -0.028 0.000 1.834 114 C CA -1.732 57.295 59.018 0.015 0.000 1.208 114 C CB 0.073 27.819 27.740 0.010 0.000 2.103 114 C HN 0.059 nan 8.230 nan 0.000 0.579 115 P HA -0.130 nan 4.420 nan 0.000 0.221 115 P C 0.871 178.139 177.300 -0.053 0.000 1.145 115 P CA 1.848 64.917 63.100 -0.051 0.000 0.795 115 P CB 0.099 31.769 31.700 -0.050 0.000 0.775 116 D N -1.404 118.966 120.400 -0.049 0.000 2.328 116 D HA -0.035 4.606 4.640 0.001 0.000 0.226 116 D C 0.442 176.690 176.300 -0.087 0.000 1.066 116 D CA -0.523 53.443 54.000 -0.058 0.000 0.861 116 D CB -1.576 39.197 40.800 -0.045 0.000 0.912 116 D HN 0.019 nan 8.370 nan 0.000 0.521 117 C N 1.165 120.406 119.300 -0.098 0.000 2.550 117 C HA -0.022 4.438 4.460 0.001 0.000 0.406 117 C C 1.771 176.651 174.990 -0.183 0.000 1.366 117 C CA 0.121 59.049 59.018 -0.151 0.000 1.712 117 C CB -0.081 27.589 27.740 -0.116 0.000 2.613 117 C HN 0.326 nan 8.230 nan 0.000 0.608 118 K N 0.992 121.204 120.400 -0.314 0.000 2.128 118 K HA 0.102 4.423 4.320 0.001 0.000 0.202 118 K C 0.280 176.832 176.600 -0.080 0.000 1.050 118 K CA 0.939 57.077 56.287 -0.248 0.000 0.966 118 K CB 0.072 32.321 32.500 -0.418 0.000 0.759 118 K HN 0.803 nan 8.250 nan 0.000 0.454 119 H N -1.032 117.912 119.070 -0.209 0.000 3.046 119 H HA 0.399 4.955 4.556 0.001 0.000 0.363 119 H C -1.935 173.400 175.328 0.010 0.000 1.203 119 H CA -0.765 55.272 56.048 -0.018 0.000 1.169 119 H CB 1.701 31.543 29.762 0.133 0.000 1.851 119 H HN -0.251 nan 8.280 nan 0.000 0.546 120 V N 5.480 125.209 119.914 -0.310 0.000 2.760 120 V HA 0.410 4.530 4.120 0.001 0.000 0.309 120 V C -0.532 175.501 176.094 -0.102 0.000 1.077 120 V CA -0.616 61.619 62.300 -0.109 0.000 0.910 120 V CB 1.845 33.594 31.823 -0.124 0.000 1.008 120 V HN 0.604 nan 8.190 nan 0.000 0.424 121 I N 5.208 125.796 120.570 0.030 0.000 2.436 121 I HA 0.511 4.682 4.170 0.001 0.000 0.289 121 I C -1.050 175.062 176.117 -0.008 0.000 1.010 121 I CA -0.619 60.696 61.300 0.025 0.000 1.098 121 I CB 1.964 40.001 38.000 0.061 0.000 1.266 121 I HN 0.309 nan 8.210 nan 0.000 0.434 122 I N 6.983 127.509 120.570 -0.072 0.000 2.378 122 I HA 0.292 4.462 4.170 0.001 0.000 0.291 122 I C 0.659 176.669 176.117 -0.178 0.000 0.992 122 I CA -0.165 61.037 61.300 -0.163 0.000 1.154 122 I CB 1.738 39.556 38.000 -0.304 0.000 1.315 122 I HN 0.679 nan 8.210 nan 0.000 0.448 123 I N 3.456 123.959 120.570 -0.111 0.000 4.327 123 I HA 0.253 4.423 4.170 0.001 0.000 0.331 123 I C 0.206 176.312 176.117 -0.018 0.000 1.348 123 I CA -0.186 61.080 61.300 -0.056 0.000 1.152 123 I CB 0.269 38.281 38.000 0.021 0.000 1.151 123 I HN 0.252 nan 8.210 nan 0.000 0.410 124 F N 1.578 121.527 119.950 -0.001 0.000 2.429 124 F HA 0.555 5.082 4.527 0.001 0.000 0.348 124 F C 0.218 176.016 175.800 -0.005 0.000 1.109 124 F CA -0.713 57.288 58.000 0.001 0.000 1.232 124 F CB -0.121 38.887 39.000 0.014 0.000 1.157 124 F HN -0.124 nan 8.300 nan 0.000 0.564 125 N N 2.677 121.475 118.700 0.163 0.000 2.493 125 N HA 0.354 5.094 4.740 0.001 0.000 0.275 125 N C -2.637 172.966 175.510 0.154 0.000 1.186 125 N CA -1.803 51.295 53.050 0.079 0.000 0.978 125 N CB 0.838 39.366 38.487 0.068 0.000 1.184 125 N HN 0.443 nan 8.380 nan 0.000 0.487 126 P HA 0.157 nan 4.420 nan 0.000 0.287 126 P C -0.203 177.111 177.300 0.023 0.000 1.307 126 P CA -0.172 62.993 63.100 0.109 0.000 0.777 126 P CB 0.639 32.429 31.700 0.151 0.000 0.883 127 A N 4.641 127.429 122.820 -0.053 0.000 2.024 127 A HA -0.201 4.120 4.320 0.001 0.000 0.220 127 A C 1.777 179.335 177.584 -0.043 0.000 1.164 127 A CA 1.716 53.682 52.037 -0.117 0.000 0.643 127 A CB -0.929 17.980 19.000 -0.152 0.000 0.806 127 A HN 0.591 nan 8.150 nan 0.000 0.451 128 D N 0.078 120.501 120.400 0.039 0.000 2.178 128 D HA -0.169 4.471 4.640 0.001 0.000 0.201 128 D C 1.646 177.987 176.300 0.069 0.000 0.980 128 D CA 1.149 55.194 54.000 0.076 0.000 0.842 128 D CB -0.327 40.544 40.800 0.119 0.000 0.948 128 D HN 0.392 nan 8.370 nan 0.000 0.472 129 I N 1.594 122.196 120.570 0.054 0.000 2.385 129 I HA -0.142 4.028 4.170 0.001 0.000 0.244 129 I C 2.779 178.902 176.117 0.011 0.000 1.089 129 I CA 1.401 62.736 61.300 0.057 0.000 1.410 129 I CB -1.325 36.719 38.000 0.073 0.000 1.117 129 I HN 0.173 nan 8.210 nan 0.000 0.429 130 T N -0.651 113.871 114.554 -0.053 0.000 2.746 130 T HA -0.100 4.251 4.350 0.001 0.000 0.267 130 T C 2.061 176.652 174.700 -0.182 0.000 1.039 130 T CA 1.378 63.384 62.100 -0.157 0.000 1.142 130 T CB -1.226 67.360 68.868 -0.470 0.000 0.866 130 T HN 0.322 nan 8.240 nan 0.000 0.444 131 G N 1.396 110.094 108.800 -0.171 0.000 2.418 131 G HA2 -0.072 3.888 3.960 0.001 0.000 0.217 131 G HA3 -0.072 3.888 3.960 0.001 0.000 0.217 131 G C 1.484 176.346 174.900 -0.063 0.000 1.158 131 G CA 0.952 45.979 45.100 -0.121 0.000 0.771 131 G HN 0.493 nan 8.290 nan 0.000 0.545 132 L N 0.697 121.909 121.223 -0.019 0.000 2.109 132 L HA 0.097 4.437 4.340 0.001 0.000 0.207 132 L C 2.833 179.653 176.870 -0.083 0.000 1.086 132 L CA 1.267 56.092 54.840 -0.025 0.000 0.760 132 L CB -0.409 41.690 42.059 0.066 0.000 0.910 132 L HN 0.063 nan 8.230 nan 0.000 0.437 133 V N -0.588 119.317 119.914 -0.015 0.000 2.358 133 V HA -0.275 3.845 4.120 0.001 0.000 0.246 133 V C 2.483 178.623 176.094 0.078 0.000 1.047 133 V CA 2.186 64.521 62.300 0.059 0.000 1.035 133 V CB -0.978 30.896 31.823 0.085 0.000 0.658 133 V HN 0.532 nan 8.190 nan 0.000 0.452 134 T N 0.593 115.150 114.554 0.005 0.000 2.684 134 T HA -0.217 4.133 4.350 0.001 0.000 0.267 134 T C 1.911 176.588 174.700 -0.038 0.000 1.036 134 T CA 1.922 64.021 62.100 -0.002 0.000 1.148 134 T CB -0.410 68.436 68.868 -0.036 0.000 0.863 134 T HN 0.283 nan 8.240 nan 0.000 0.436 135 L N 1.125 122.287 121.223 -0.102 0.000 1.990 135 L HA -0.070 4.270 4.340 0.001 0.000 0.213 135 L C 2.172 178.915 176.870 -0.213 0.000 1.072 135 L CA 1.625 56.364 54.840 -0.168 0.000 0.755 135 L CB -0.830 41.097 42.059 -0.220 0.000 0.889 135 L HN 0.308 nan 8.230 nan 0.000 0.432 136 I N -1.864 118.545 120.570 -0.269 0.000 2.142 136 I HA -0.355 3.815 4.170 0.001 0.000 0.240 136 I C 2.164 178.095 176.117 -0.311 0.000 1.078 136 I CA 1.592 62.654 61.300 -0.396 0.000 1.343 136 I CB -0.414 37.254 38.000 -0.552 0.000 1.046 136 I HN 0.235 nan 8.210 nan 0.000 0.405 137 Y N 0.607 120.798 120.300 -0.181 0.000 2.439 137 Y HA -0.173 4.377 4.550 0.001 0.000 0.292 137 Y C 2.875 178.702 175.900 -0.122 0.000 1.130 137 Y CA 1.274 59.295 58.100 -0.131 0.000 1.254 137 Y CB -0.306 38.096 38.460 -0.097 0.000 1.000 137 Y HN 0.246 nan 8.280 nan 0.000 0.554 138 S N -1.327 114.376 115.700 0.005 0.000 2.461 138 S HA 0.101 4.571 4.470 0.001 0.000 0.228 138 S C 2.038 176.595 174.600 -0.072 0.000 1.005 138 S CA 0.659 58.837 58.200 -0.036 0.000 0.942 138 S CB -0.427 62.737 63.200 -0.060 0.000 0.776 138 S HN 0.580 nan 8.310 nan 0.000 0.514 139 G N 0.870 109.609 108.800 -0.103 0.000 2.184 139 G HA2 -0.240 3.721 3.960 0.001 0.000 0.264 139 G HA3 -0.240 3.721 3.960 0.001 0.000 0.264 139 G C 0.021 174.859 174.900 -0.102 0.000 0.975 139 G CA 0.514 45.550 45.100 -0.108 0.000 0.642 139 G HN 0.562 nan 8.290 nan 0.000 0.536 140 L N -0.122 121.036 121.223 -0.109 0.000 2.466 140 L HA 0.416 4.757 4.340 0.001 0.000 0.257 140 L C 1.265 178.072 176.870 -0.105 0.000 1.189 140 L CA -0.676 54.103 54.840 -0.101 0.000 0.813 140 L CB 0.396 42.389 42.059 -0.110 0.000 1.118 140 L HN 0.031 nan 8.230 nan 0.000 0.471 141 K N 1.321 121.675 120.400 -0.077 0.000 2.276 141 K HA 0.086 4.407 4.320 0.001 0.000 0.259 141 K C -1.647 174.916 176.600 -0.062 0.000 1.001 141 K CA -1.272 54.980 56.287 -0.058 0.000 0.927 141 K CB 0.368 32.855 32.500 -0.022 0.000 0.969 141 K HN 0.261 nan 8.250 nan 0.000 0.490 142 P HA -0.187 nan 4.420 nan 0.000 0.218 142 P C 1.002 178.338 177.300 0.059 0.000 1.148 142 P CA 1.283 64.389 63.100 0.011 0.000 0.822 142 P CB 0.134 31.920 31.700 0.144 0.000 0.784 143 S N -1.321 114.416 115.700 0.061 0.000 2.547 143 S HA -0.133 4.338 4.470 0.001 0.000 0.235 143 S C 1.600 176.261 174.600 0.102 0.000 0.980 143 S CA 0.787 59.042 58.200 0.092 0.000 0.941 143 S CB -0.914 62.334 63.200 0.079 0.000 0.763 143 S HN 0.288 nan 8.310 nan 0.000 0.532 144 Q N 0.160 119.950 119.800 -0.017 0.000 2.282 144 Q HA 0.324 4.664 4.340 0.001 0.000 0.206 144 Q C -0.718 174.950 176.000 -0.554 0.000 0.878 144 Q CA 0.020 55.732 55.803 -0.152 0.000 0.944 144 Q CB 0.969 29.639 28.738 -0.113 0.000 1.100 144 Q HN 0.414 nan 8.270 nan 0.000 0.509 145 V N 1.237 120.944 119.914 -0.345 0.000 2.531 145 V HA 0.425 4.546 4.120 0.001 0.000 0.301 145 V C -0.103 175.915 176.094 -0.128 0.000 1.034 145 V CA -0.654 61.449 62.300 -0.329 0.000 0.865 145 V CB 1.778 33.493 31.823 -0.181 0.000 0.995 145 V HN 0.189 nan 8.190 nan 0.000 0.424 146 T N 0.074 114.594 114.554 -0.058 0.000 2.887 146 T HA 0.842 5.193 4.350 0.001 0.000 0.292 146 T C -0.292 174.418 174.700 0.017 0.000 1.087 146 T CA -0.663 61.482 62.100 0.075 0.000 1.009 146 T CB 2.156 71.145 68.868 0.203 0.000 1.203 146 T HN 0.783 nan 8.240 nan 0.000 0.518 147 T N -0.630 113.934 114.554 0.018 0.000 2.908 147 T HA 0.615 4.965 4.350 0.001 0.000 0.290 147 T C -0.377 174.318 174.700 -0.009 0.000 1.034 147 T CA -1.032 61.053 62.100 -0.025 0.000 1.010 147 T CB 1.284 70.123 68.868 -0.049 0.000 1.068 147 T HN 0.771 nan 8.240 nan 0.000 0.481 148 L N 2.242 123.444 121.223 -0.036 0.000 2.534 148 L HA 0.514 4.855 4.340 0.001 0.000 0.271 148 L C 0.672 177.539 176.870 -0.006 0.000 1.178 148 L CA 0.791 55.619 54.840 -0.021 0.000 0.907 148 L CB -0.125 41.913 42.059 -0.035 0.000 1.164 148 L HN 1.004 nan 8.230 nan 0.000 0.482 149 A N 3.422 126.274 122.820 0.054 0.000 2.704 149 A HA 0.422 4.742 4.320 0.001 0.000 0.260 149 A C 1.309 178.947 177.584 0.089 0.000 1.144 149 A CA 0.251 52.325 52.037 0.062 0.000 0.985 149 A CB -0.166 18.889 19.000 0.091 0.000 1.256 149 A HN 0.794 nan 8.150 nan 0.000 0.598 150 G N -0.071 108.798 108.800 0.116 0.000 2.683 150 G HA2 0.126 4.086 3.960 0.001 0.000 0.213 150 G HA3 0.126 4.086 3.960 0.001 0.000 0.213 150 G C 1.252 176.082 174.900 -0.116 0.000 1.142 150 G CA 0.625 45.781 45.100 0.092 0.000 0.793 150 G HN 0.350 nan 8.290 nan 0.000 0.534 151 L N 0.449 121.620 121.223 -0.086 0.000 2.131 151 L HA -0.062 4.278 4.340 0.001 0.000 0.210 151 L C 2.208 179.008 176.870 -0.117 0.000 1.092 151 L CA 0.909 55.670 54.840 -0.131 0.000 0.759 151 L CB -0.261 41.755 42.059 -0.071 0.000 0.903 151 L HN 0.076 nan 8.230 nan 0.000 0.435 152 D N -0.350 120.014 120.400 -0.059 0.000 2.144 152 D HA -0.127 4.514 4.640 0.001 0.000 0.199 152 D C 2.397 178.656 176.300 -0.068 0.000 0.984 152 D CA 1.175 55.151 54.000 -0.040 0.000 0.834 152 D CB 0.093 40.895 40.800 0.004 0.000 0.955 152 D HN 0.132 nan 8.370 nan 0.000 0.465 153 S N -0.409 115.238 115.700 -0.089 0.000 2.387 153 S HA -0.114 4.356 4.470 0.001 0.000 0.226 153 S C 2.147 176.612 174.600 -0.225 0.000 1.026 153 S CA 1.575 59.739 58.200 -0.060 0.000 0.972 153 S CB -0.294 62.975 63.200 0.115 0.000 0.814 153 S HN 0.520 nan 8.310 nan 0.000 0.477 154 T N 0.640 114.874 114.554 -0.533 0.000 2.904 154 T HA 0.067 4.418 4.350 0.001 0.000 0.267 154 T C 1.741 176.300 174.700 -0.234 0.000 1.059 154 T CA 0.534 62.276 62.100 -0.597 0.000 1.137 154 T CB -0.188 68.249 68.868 -0.718 0.000 0.879 154 T HN 0.246 nan 8.240 nan 0.000 0.467 155 R N 0.151 120.550 120.500 -0.168 0.000 2.073 155 R HA 0.181 4.522 4.340 0.001 0.000 0.229 155 R C 2.427 178.704 176.300 -0.038 0.000 1.120 155 R CA 1.063 57.112 56.100 -0.086 0.000 0.967 155 R CB -0.603 29.654 30.300 -0.072 0.000 0.862 155 R HN 0.286 nan 8.270 nan 0.000 0.436 156 L N 1.515 122.723 121.223 -0.025 0.000 2.042 156 L HA -0.224 4.117 4.340 0.001 0.000 0.210 156 L C 2.430 179.355 176.870 0.091 0.000 1.076 156 L CA 1.810 56.672 54.840 0.036 0.000 0.749 156 L CB -0.549 41.549 42.059 0.064 0.000 0.893 156 L HN 0.185 nan 8.230 nan 0.000 0.432 157 Q N -1.251 118.600 119.800 0.084 0.000 2.061 157 Q HA -0.252 4.088 4.340 0.001 0.000 0.204 157 Q C 2.379 178.443 176.000 0.107 0.000 0.984 157 Q CA 2.227 58.108 55.803 0.130 0.000 0.846 157 Q CB -0.248 28.596 28.738 0.176 0.000 0.902 157 Q HN 0.631 nan 8.270 nan 0.000 0.421 158 S N -0.093 115.639 115.700 0.053 0.000 2.356 158 S HA -0.170 4.300 4.470 0.001 0.000 0.223 158 S C 1.747 176.390 174.600 0.072 0.000 1.032 158 S CA 1.365 59.594 58.200 0.048 0.000 1.005 158 S CB -0.217 62.985 63.200 0.003 0.000 0.867 158 S HN 0.400 nan 8.310 nan 0.000 0.449 159 E N 1.052 121.290 120.200 0.063 0.000 2.110 159 E HA -0.079 4.271 4.350 0.001 0.000 0.193 159 E C 2.187 178.873 176.600 0.144 0.000 0.988 159 E CA 0.875 57.319 56.400 0.072 0.000 0.804 159 E CB -0.546 29.170 29.700 0.027 0.000 0.745 159 E HN 0.527 nan 8.360 nan 0.000 0.458 160 L N 0.522 121.865 121.223 0.200 0.000 2.046 160 L HA -0.166 4.174 4.340 0.001 0.000 0.208 160 L C 2.548 179.654 176.870 0.393 0.000 1.077 160 L CA 1.249 56.291 54.840 0.337 0.000 0.747 160 L CB -0.482 41.790 42.059 0.355 0.000 0.896 160 L HN 0.066 nan 8.230 nan 0.000 0.432 161 A N -0.026 122.948 122.820 0.256 0.000 1.933 161 A HA -0.221 4.100 4.320 0.001 0.000 0.218 161 A C 2.294 179.990 177.584 0.187 0.000 1.175 161 A CA 1.697 53.866 52.037 0.220 0.000 0.628 161 A CB -0.323 18.759 19.000 0.137 0.000 0.814 161 A HN 0.318 nan 8.150 nan 0.000 0.444 162 K N -1.370 119.115 120.400 0.141 0.000 2.026 162 K HA -0.191 4.129 4.320 0.001 0.000 0.208 162 K C 2.078 178.721 176.600 0.071 0.000 1.048 162 K CA 1.674 58.015 56.287 0.090 0.000 0.929 162 K CB -0.383 32.155 32.500 0.064 0.000 0.713 162 K HN 0.724 nan 8.250 nan 0.000 0.439 163 H N -0.249 118.822 119.070 0.001 0.000 2.319 163 H HA -0.137 4.419 4.556 0.001 0.000 0.297 163 H C 1.303 176.509 175.328 -0.204 0.000 1.097 163 H CA 1.942 57.904 56.048 -0.144 0.000 1.285 163 H CB -0.054 29.549 29.762 -0.264 0.000 1.368 163 H HN 0.117 nan 8.280 nan 0.000 0.495 164 F N -0.376 119.609 119.950 0.059 0.000 2.789 164 F HA 0.221 4.748 4.527 0.001 0.000 0.300 164 F C 1.893 177.680 175.800 -0.021 0.000 1.132 164 F CA 0.716 58.723 58.000 0.010 0.000 1.404 164 F CB 0.116 39.174 39.000 0.096 0.000 1.114 164 F HN 0.400 nan 8.300 nan 0.000 0.584 165 G N 2.087 110.956 108.800 0.114 0.000 2.273 165 G HA2 -0.296 3.664 3.960 0.001 0.000 0.280 165 G HA3 -0.296 3.664 3.960 0.001 0.000 0.280 165 G C 0.166 175.119 174.900 0.088 0.000 1.047 165 G CA 0.577 45.717 45.100 0.066 0.000 0.869 165 G HN 0.517 nan 8.290 nan 0.000 0.502 166 I N -4.126 116.515 120.570 0.119 0.000 2.957 166 I HA 0.753 4.923 4.170 0.001 0.000 0.310 166 I C 0.354 176.513 176.117 0.071 0.000 1.063 166 I CA -1.832 59.519 61.300 0.086 0.000 1.033 166 I CB 1.633 39.680 38.000 0.079 0.000 1.230 166 I HN 0.014 nan 8.210 nan 0.000 0.447 167 K N 2.461 122.890 120.400 0.049 0.000 2.484 167 K HA -0.040 4.280 4.320 0.001 0.000 0.280 167 K C 0.931 177.564 176.600 0.055 0.000 1.013 167 K CA 0.315 56.628 56.287 0.044 0.000 1.029 167 K CB 0.840 33.359 32.500 0.031 0.000 0.902 167 K HN 0.841 nan 8.250 nan 0.000 0.481 168 Q N 2.309 122.145 119.800 0.060 0.000 2.112 168 Q HA -0.200 4.140 4.340 0.001 0.000 0.206 168 Q C 1.299 177.349 176.000 0.085 0.000 0.987 168 Q CA 2.036 57.885 55.803 0.077 0.000 0.858 168 Q CB -0.026 28.754 28.738 0.070 0.000 0.905 168 Q HN 0.771 nan 8.270 nan 0.000 0.420 169 S N 0.056 115.798 115.700 0.070 0.000 2.500 169 S HA -0.024 4.447 4.470 0.001 0.000 0.239 169 S C 1.508 176.133 174.600 0.043 0.000 0.989 169 S CA 0.525 58.765 58.200 0.066 0.000 0.951 169 S CB -0.063 63.165 63.200 0.047 0.000 0.759 169 S HN 0.377 nan 8.310 nan 0.000 0.523 170 L N 0.771 122.015 121.223 0.036 0.000 2.554 170 L HA 0.124 4.464 4.340 0.001 0.000 0.226 170 L C 0.065 176.938 176.870 0.005 0.000 1.137 170 L CA 0.152 54.999 54.840 0.011 0.000 0.863 170 L CB -0.170 41.891 42.059 0.004 0.000 0.985 170 L HN 0.059 nan 8.230 nan 0.000 0.451 171 V N 0.887 120.824 119.914 0.039 0.000 2.348 171 V HA 0.187 4.308 4.120 0.001 0.000 0.270 171 V C 0.456 176.585 176.094 0.058 0.000 1.037 171 V CA -0.371 61.956 62.300 0.046 0.000 0.872 171 V CB 0.857 32.740 31.823 0.101 0.000 1.002 171 V HN 0.293 nan 8.190 nan 0.000 0.464 172 T N 1.230 115.796 114.554 0.020 0.000 2.888 172 T HA 0.498 4.849 4.350 0.001 0.000 0.284 172 T C 0.385 175.085 174.700 -0.001 0.000 1.017 172 T CA -0.659 61.438 62.100 -0.004 0.000 1.022 172 T CB 1.209 70.056 68.868 -0.034 0.000 1.013 172 T HN 0.528 nan 8.240 nan 0.000 0.465 173 N N 0.805 119.477 118.700 -0.048 0.000 2.740 173 N HA -0.163 4.577 4.740 0.001 0.000 0.248 173 N C -0.171 175.367 175.510 0.047 0.000 1.062 173 N CA 1.100 54.125 53.050 -0.041 0.000 0.704 173 N CB -1.502 36.966 38.487 -0.030 0.000 0.968 173 N HN 1.085 nan 8.380 nan 0.000 0.547 174 T N -0.816 113.816 114.554 0.130 0.000 2.851 174 T HA 0.595 4.945 4.350 0.001 0.000 0.298 174 T C 0.231 175.022 174.700 0.152 0.000 0.977 174 T CA -0.485 61.718 62.100 0.171 0.000 1.126 174 T CB 1.744 70.749 68.868 0.228 0.000 0.916 174 T HN 0.138 nan 8.240 nan 0.000 0.529 175 R N 2.040 122.568 120.500 0.046 0.000 2.533 175 R HA 0.531 4.872 4.340 0.001 0.000 0.288 175 R C -0.406 175.728 176.300 -0.277 0.000 1.039 175 R CA -0.612 55.380 56.100 -0.180 0.000 0.909 175 R CB 2.014 32.111 30.300 -0.339 0.000 1.195 175 R HN 1.003 nan 8.270 nan 0.000 0.438 176 T N -0.355 113.991 114.554 -0.345 0.000 2.856 176 T HA 0.760 5.111 4.350 0.001 0.000 0.283 176 T C -0.567 173.833 174.700 -0.501 0.000 1.008 176 T CA -0.475 61.456 62.100 -0.281 0.000 0.997 176 T CB 1.309 70.144 68.868 -0.055 0.000 0.992 176 T HN 0.319 nan 8.240 nan 0.000 0.454 177 Y N 0.455 120.725 120.300 -0.049 0.000 2.662 177 Y HA 0.809 5.359 4.550 0.001 0.000 0.335 177 Y C 1.346 177.240 175.900 -0.010 0.000 1.066 177 Y CA 0.056 58.078 58.100 -0.131 0.000 1.116 177 Y CB 1.428 39.628 38.460 -0.433 0.000 1.308 177 Y HN 1.238 nan 8.280 nan 0.000 0.502 178 G N 0.038 108.941 108.800 0.171 0.000 2.596 178 G HA2 0.003 3.963 3.960 0.001 0.000 0.258 178 G HA3 0.003 3.963 3.960 0.001 0.000 0.258 178 G C 0.311 175.297 174.900 0.143 0.000 1.207 178 G CA -0.221 44.972 45.100 0.154 0.000 0.954 178 G HN 1.246 nan 8.290 nan 0.000 0.551 179 G N 0.293 109.172 108.800 0.132 0.000 2.583 179 G HA2 0.690 4.650 3.960 0.001 0.000 0.280 179 G HA3 0.690 4.650 3.960 0.001 0.000 0.280 179 G C 0.000 174.986 174.900 0.142 0.000 1.376 179 G CA 0.588 45.765 45.100 0.128 0.000 1.043 179 G HN 1.556 nan 8.290 nan 0.000 0.538 180 H N -2.110 116.966 119.070 0.010 0.000 2.737 180 H HA 0.622 5.178 4.556 0.001 0.000 0.358 180 H C 1.006 176.319 175.328 -0.024 0.000 1.187 180 H CA -0.038 56.010 56.048 -0.001 0.000 1.221 180 H CB 0.839 30.605 29.762 0.006 0.000 1.799 180 H HN 1.353 nan 8.280 nan 0.000 0.568 181 G N -0.018 108.751 108.800 -0.052 0.000 2.690 181 G HA2 -0.547 3.413 3.960 0.001 0.000 0.334 181 G HA3 -0.547 3.413 3.960 0.001 0.000 0.334 181 G C 1.188 175.999 174.900 -0.148 0.000 1.250 181 G CA 2.858 47.889 45.100 -0.115 0.000 0.994 181 G HN 1.130 nan 8.290 nan 0.000 0.549 182 E N -0.826 119.256 120.200 -0.197 0.000 2.265 182 E HA -0.020 4.331 4.350 0.001 0.000 0.196 182 E C 2.288 178.785 176.600 -0.172 0.000 0.996 182 E CA 2.122 58.425 56.400 -0.162 0.000 0.832 182 E CB -0.329 29.272 29.700 -0.165 0.000 0.756 182 E HN 0.630 nan 8.360 nan 0.000 0.491 183 Q N -0.674 118.991 119.800 -0.225 0.000 2.246 183 Q HA 0.234 4.574 4.340 0.001 0.000 0.202 183 Q C 1.035 177.007 176.000 -0.048 0.000 0.883 183 Q CA 0.041 55.739 55.803 -0.175 0.000 0.952 183 Q CB -0.177 28.397 28.738 -0.273 0.000 1.078 183 Q HN 0.846 nan 8.270 nan 0.000 0.493 184 M N -1.094 118.488 119.600 -0.030 0.000 2.240 184 M HA 0.529 5.009 4.480 0.001 0.000 0.333 184 M C -0.351 175.999 176.300 0.082 0.000 1.110 184 M CA -0.153 55.170 55.300 0.040 0.000 1.173 184 M CB 0.881 33.498 32.600 0.028 0.000 1.458 184 M HN -0.099 nan 8.290 nan 0.000 0.458 185 A N 3.565 126.480 122.820 0.158 0.000 2.267 185 A HA 0.595 4.916 4.320 0.001 0.000 0.315 185 A C -0.578 177.208 177.584 0.336 0.000 1.297 185 A CA -0.802 51.394 52.037 0.265 0.000 0.865 185 A CB 0.618 19.870 19.000 0.419 0.000 1.165 185 A HN 0.743 nan 8.150 nan 0.000 0.513 186 V N 2.933 123.004 119.914 0.261 0.000 2.439 186 V HA 0.141 4.261 4.120 0.001 0.000 0.271 186 V C -0.464 175.866 176.094 0.394 0.000 1.040 186 V CA 0.250 62.717 62.300 0.278 0.000 1.002 186 V CB -0.253 31.707 31.823 0.229 0.000 1.000 186 V HN 0.671 nan 8.190 nan 0.000 0.477 187 F N 4.114 124.103 119.950 0.064 0.000 2.509 187 F HA 0.464 4.991 4.527 0.001 0.000 0.344 187 F C 1.392 177.244 175.800 0.087 0.000 1.197 187 F CA -0.731 57.329 58.000 0.100 0.000 1.294 187 F CB 0.384 39.474 39.000 0.149 0.000 1.643 187 F HN 0.608 nan 8.300 nan 0.000 0.596 188 A N 0.570 123.504 122.820 0.191 0.000 2.024 188 A HA -0.200 4.121 4.320 0.001 0.000 0.220 188 A C 2.388 179.995 177.584 0.039 0.000 1.164 188 A CA 1.847 53.943 52.037 0.099 0.000 0.643 188 A CB -0.693 18.282 19.000 -0.041 0.000 0.806 188 A HN 0.558 nan 8.150 nan 0.000 0.451 189 S N -0.019 115.707 115.700 0.043 0.000 2.465 189 S HA -0.179 4.291 4.470 0.001 0.000 0.241 189 S C 1.767 176.413 174.600 0.076 0.000 1.000 189 S CA 1.930 60.151 58.200 0.035 0.000 0.964 189 S CB -1.266 61.953 63.200 0.031 0.000 0.763 189 S HN 0.846 nan 8.310 nan 0.000 0.512 190 T N -0.999 113.634 114.554 0.131 0.000 3.043 190 T HA 0.493 4.844 4.350 0.001 0.000 0.263 190 T C 0.666 175.402 174.700 0.061 0.000 1.094 190 T CA 0.314 62.483 62.100 0.115 0.000 1.127 190 T CB -0.344 68.617 68.868 0.154 0.000 0.905 190 T HN 0.608 nan 8.240 nan 0.000 0.490 191 A N 0.855 123.705 122.820 0.051 0.000 2.295 191 A HA 0.739 5.060 4.320 0.001 0.000 0.318 191 A C -0.206 177.374 177.584 -0.007 0.000 1.134 191 A CA -0.871 51.186 52.037 0.033 0.000 0.827 191 A CB 0.924 19.962 19.000 0.064 0.000 1.136 191 A HN 0.448 nan 8.150 nan 0.000 0.493 192 K N 0.290 120.679 120.400 -0.019 0.000 2.375 192 K HA 0.600 4.920 4.320 0.001 0.000 0.249 192 K C -1.632 174.921 176.600 -0.078 0.000 0.942 192 K CA -0.686 55.569 56.287 -0.055 0.000 0.806 192 K CB 2.560 35.030 32.500 -0.050 0.000 1.227 192 K HN 0.345 nan 8.250 nan 0.000 0.430 193 V N 3.519 123.342 119.914 -0.151 0.000 2.293 193 V HA 0.118 4.239 4.120 0.001 0.000 0.275 193 V C -0.049 175.917 176.094 -0.214 0.000 1.021 193 V CA -0.602 61.557 62.300 -0.236 0.000 0.815 193 V CB 0.541 32.043 31.823 -0.535 0.000 1.025 193 V HN 0.917 nan 8.190 nan 0.000 0.448 194 N N 4.199 122.823 118.700 -0.127 0.000 2.725 194 N HA -0.221 4.519 4.740 0.001 0.000 0.251 194 N C 1.125 176.585 175.510 -0.085 0.000 1.031 194 N CA 1.856 54.850 53.050 -0.092 0.000 0.720 194 N CB -0.964 37.466 38.487 -0.096 0.000 0.930 194 N HN 1.364 nan 8.380 nan 0.000 0.543 195 G N -2.870 105.885 108.800 -0.076 0.000 2.299 195 G HA2 -0.280 3.680 3.960 0.001 0.000 0.237 195 G HA3 -0.280 3.680 3.960 0.001 0.000 0.237 195 G C 0.283 175.141 174.900 -0.069 0.000 1.027 195 G CA 0.423 45.485 45.100 -0.063 0.000 0.619 195 G HN 0.660 nan 8.290 nan 0.000 0.513 196 T N 4.269 118.765 114.554 -0.095 0.000 2.749 196 T HA 0.525 4.875 4.350 0.001 0.000 0.295 196 T C -2.303 172.336 174.700 -0.101 0.000 0.936 196 T CA -0.683 61.360 62.100 -0.096 0.000 1.060 196 T CB 1.819 70.615 68.868 -0.119 0.000 0.904 196 T HN 0.093 nan 8.240 nan 0.000 0.500 197 P HA 0.002 nan 4.420 nan 0.000 0.262 197 P C 0.885 178.130 177.300 -0.091 0.000 1.182 197 P CA -0.317 62.742 63.100 -0.069 0.000 0.761 197 P CB 0.420 32.088 31.700 -0.054 0.000 0.795 198 L N 4.898 126.064 121.223 -0.094 0.000 2.127 198 L HA -0.176 4.165 4.340 0.001 0.000 0.211 198 L C 1.846 178.614 176.870 -0.170 0.000 1.089 198 L CA 2.586 57.351 54.840 -0.124 0.000 0.757 198 L CB -1.596 40.398 42.059 -0.109 0.000 0.899 198 L HN 0.418 nan 8.230 nan 0.000 0.434 199 T N -5.124 109.344 114.554 -0.143 0.000 3.085 199 T HA -0.045 4.306 4.350 0.001 0.000 0.263 199 T C 1.367 175.995 174.700 -0.119 0.000 1.127 199 T CA 0.796 62.801 62.100 -0.158 0.000 1.103 199 T CB -0.453 68.346 68.868 -0.116 0.000 0.921 199 T HN 0.266 nan 8.240 nan 0.000 0.510 200 D N 0.773 121.119 120.400 -0.090 0.000 2.347 200 D HA 0.196 4.836 4.640 0.001 0.000 0.213 200 D C 1.676 177.947 176.300 -0.050 0.000 0.985 200 D CA 0.373 54.335 54.000 -0.063 0.000 0.879 200 D CB 0.100 40.869 40.800 -0.051 0.000 0.919 200 D HN 0.404 nan 8.370 nan 0.000 0.526 201 L N -0.236 120.952 121.223 -0.058 0.000 2.500 201 L HA 0.235 4.575 4.340 0.001 0.000 0.219 201 L C 0.832 177.691 176.870 -0.018 0.000 1.057 201 L CA -0.053 54.795 54.840 0.014 0.000 0.854 201 L CB 0.521 42.647 42.059 0.111 0.000 1.078 201 L HN -0.154 nan 8.230 nan 0.000 0.480 202 I N 1.207 121.686 120.570 -0.152 0.000 2.668 202 I HA 0.015 4.186 4.170 0.001 0.000 0.285 202 I C 1.310 177.345 176.117 -0.136 0.000 1.168 202 I CA 1.002 62.150 61.300 -0.254 0.000 1.424 202 I CB 0.354 38.002 38.000 -0.587 0.000 1.377 202 I HN 0.398 nan 8.210 nan 0.000 0.560 203 G N 3.409 112.168 108.800 -0.068 0.000 2.143 203 G HA2 -0.242 3.718 3.960 0.001 0.000 0.249 203 G HA3 -0.242 3.718 3.960 0.001 0.000 0.249 203 G C 0.220 175.119 174.900 -0.003 0.000 0.981 203 G CA 0.285 45.372 45.100 -0.022 0.000 0.665 203 G HN 0.790 nan 8.290 nan 0.000 0.528 204 T N -2.546 112.015 114.554 0.010 0.000 2.922 204 T HA 0.564 4.915 4.350 0.001 0.000 0.281 204 T C 1.325 176.052 174.700 0.046 0.000 1.005 204 T CA 0.482 62.599 62.100 0.028 0.000 0.982 204 T CB 1.502 70.393 68.868 0.038 0.000 1.158 204 T HN 0.174 nan 8.240 nan 0.000 0.566 205 D N -0.086 120.343 120.400 0.048 0.000 2.309 205 D HA -0.123 4.518 4.640 0.001 0.000 0.212 205 D C 1.368 177.713 176.300 0.076 0.000 0.968 205 D CA 0.976 55.007 54.000 0.052 0.000 0.882 205 D CB -0.212 40.613 40.800 0.042 0.000 0.918 205 D HN 0.543 nan 8.370 nan 0.000 0.503 206 K N -1.018 119.449 120.400 0.112 0.000 2.361 206 K HA 0.210 4.530 4.320 0.001 0.000 0.196 206 K C -0.028 176.693 176.600 0.201 0.000 1.039 206 K CA 0.066 56.459 56.287 0.176 0.000 1.001 206 K CB 0.455 33.133 32.500 0.296 0.000 0.795 206 K HN 0.063 nan 8.250 nan 0.000 0.495 207 L N 0.722 122.020 121.223 0.126 0.000 2.673 207 L HA 0.147 4.487 4.340 0.001 0.000 0.255 207 L C -0.737 176.144 176.870 0.018 0.000 1.015 207 L CA -0.285 54.559 54.840 0.006 0.000 0.930 207 L CB 0.533 42.559 42.059 -0.056 0.000 1.185 207 L HN 0.082 nan 8.230 nan 0.000 0.457 208 T N -0.422 114.155 114.554 0.039 0.000 2.828 208 T HA 0.249 4.599 4.350 0.001 0.000 0.290 208 T C 1.201 175.943 174.700 0.071 0.000 1.019 208 T CA -0.147 61.982 62.100 0.047 0.000 1.031 208 T CB 0.648 69.544 68.868 0.047 0.000 1.001 208 T HN 0.510 nan 8.240 nan 0.000 0.531 209 N N 0.893 119.635 118.700 0.070 0.000 2.037 209 N HA -0.174 4.566 4.740 0.001 0.000 0.196 209 N C 1.745 177.328 175.510 0.122 0.000 1.034 209 N CA 1.950 55.064 53.050 0.107 0.000 0.861 209 N CB -0.624 37.905 38.487 0.071 0.000 1.039 209 N HN 0.918 nan 8.380 nan 0.000 0.427 210 E N 0.955 121.198 120.200 0.071 0.000 2.107 210 E HA -0.099 4.252 4.350 0.001 0.000 0.191 210 E C 1.760 178.381 176.600 0.035 0.000 0.982 210 E CA 1.156 57.583 56.400 0.045 0.000 0.809 210 E CB -0.149 29.568 29.700 0.028 0.000 0.756 210 E HN 0.420 nan 8.360 nan 0.000 0.459 211 Q N -0.507 119.320 119.800 0.045 0.000 2.124 211 Q HA -0.140 4.201 4.340 0.001 0.000 0.202 211 Q C 1.908 177.913 176.000 0.009 0.000 0.977 211 Q CA 1.508 57.319 55.803 0.013 0.000 0.850 211 Q CB -0.484 28.256 28.738 0.003 0.000 0.901 211 Q HN 0.529 nan 8.270 nan 0.000 0.429 212 W N 0.970 122.192 121.300 -0.130 0.000 2.355 212 W HA -0.193 4.468 4.660 0.001 0.000 0.309 212 W C 1.993 178.471 176.519 -0.067 0.000 1.206 212 W CA 1.399 58.675 57.345 -0.114 0.000 1.284 212 W CB -0.141 29.271 29.460 -0.080 0.000 1.145 212 W HN 0.174 nan 8.180 nan 0.000 0.502 213 A N 1.101 123.847 122.820 -0.123 0.000 1.883 213 A HA -0.281 4.040 4.320 0.001 0.000 0.217 213 A C 1.805 179.255 177.584 -0.223 0.000 1.186 213 A CA 2.162 54.067 52.037 -0.221 0.000 0.624 213 A CB -1.051 17.905 19.000 -0.073 0.000 0.822 213 A HN 0.527 nan 8.150 nan 0.000 0.444 214 E N -0.610 119.508 120.200 -0.136 0.000 2.106 214 E HA -0.131 4.219 4.350 0.001 0.000 0.192 214 E C 2.036 178.547 176.600 -0.150 0.000 0.984 214 E CA 1.001 57.334 56.400 -0.111 0.000 0.806 214 E CB -0.267 29.399 29.700 -0.056 0.000 0.750 214 E HN 0.647 nan 8.360 nan 0.000 0.458 215 L N 1.466 122.577 121.223 -0.187 0.000 2.017 215 L HA -0.220 4.120 4.340 0.001 0.000 0.208 215 L C 2.178 178.866 176.870 -0.303 0.000 1.073 215 L CA 1.546 56.267 54.840 -0.197 0.000 0.745 215 L CB -0.052 41.913 42.059 -0.156 0.000 0.894 215 L HN -0.009 nan 8.230 nan 0.000 0.432 216 K N -0.751 119.327 120.400 -0.537 0.000 2.063 216 K HA -0.269 4.052 4.320 0.001 0.000 0.208 216 K C 2.153 178.585 176.600 -0.280 0.000 1.048 216 K CA 1.644 57.621 56.287 -0.516 0.000 0.928 216 K CB -0.179 31.891 32.500 -0.718 0.000 0.713 216 K HN 0.249 nan 8.250 nan 0.000 0.442 217 Q N 1.010 120.672 119.800 -0.229 0.000 2.167 217 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 217 Q C 1.700 177.635 176.000 -0.109 0.000 0.970 217 Q CA 1.402 57.119 55.803 -0.145 0.000 0.855 217 Q CB 0.073 28.741 28.738 -0.116 0.000 0.911 217 Q HN 0.195 nan 8.270 nan 0.000 0.438 218 R N -1.110 119.324 120.500 -0.109 0.000 2.148 218 R HA -0.033 4.308 4.340 0.001 0.000 0.227 218 R C 2.079 178.337 176.300 -0.070 0.000 1.103 218 R CA 1.093 57.149 56.100 -0.074 0.000 0.983 218 R CB -0.114 30.151 30.300 -0.058 0.000 0.874 218 R HN 0.136 nan 8.270 nan 0.000 0.451 219 V N 0.414 120.272 119.914 -0.093 0.000 2.270 219 V HA -0.202 3.918 4.120 0.001 0.000 0.245 219 V C 2.380 178.436 176.094 -0.062 0.000 1.043 219 V CA 1.508 63.762 62.300 -0.077 0.000 1.014 219 V CB -0.375 31.392 31.823 -0.094 0.000 0.645 219 V HN 0.071 nan 8.190 nan 0.000 0.447 220 V N -0.151 119.715 119.914 -0.079 0.000 2.317 220 V HA -0.258 3.862 4.120 0.001 0.000 0.251 220 V C 2.116 178.184 176.094 -0.043 0.000 1.065 220 V CA 1.842 64.103 62.300 -0.065 0.000 1.049 220 V CB -0.637 31.135 31.823 -0.084 0.000 0.651 220 V HN 0.477 nan 8.190 nan 0.000 0.450 221 K N 0.334 120.708 120.400 -0.044 0.000 2.469 221 K HA 0.212 4.532 4.320 0.001 0.000 0.201 221 K C 1.832 178.421 176.600 -0.018 0.000 1.028 221 K CA 0.667 56.937 56.287 -0.028 0.000 1.170 221 K CB 0.096 32.577 32.500 -0.031 0.000 0.874 221 K HN 0.507 nan 8.250 nan 0.000 0.507 222 G N 1.115 109.903 108.800 -0.019 0.000 2.442 222 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 222 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 222 G C 1.502 176.400 174.900 -0.004 0.000 1.141 222 G CA 1.076 46.166 45.100 -0.017 0.000 0.763 222 G HN 0.408 nan 8.290 nan 0.000 0.554 223 G N 1.039 109.846 108.800 0.011 0.000 2.404 223 G HA2 0.079 4.039 3.960 0.001 0.000 0.215 223 G HA3 0.079 4.039 3.960 0.001 0.000 0.215 223 G C 2.083 176.997 174.900 0.023 0.000 1.174 223 G CA 1.454 46.568 45.100 0.024 0.000 0.780 223 G HN 0.629 nan 8.290 nan 0.000 0.537 224 A N 1.281 124.112 122.820 0.018 0.000 1.917 224 A HA -0.201 4.120 4.320 0.001 0.000 0.219 224 A C 2.152 179.741 177.584 0.010 0.000 1.182 224 A CA 2.318 54.363 52.037 0.014 0.000 0.633 224 A CB -0.686 18.318 19.000 0.006 0.000 0.819 224 A HN 0.479 nan 8.150 nan 0.000 0.448 225 N N -0.156 118.545 118.700 0.003 0.000 2.084 225 N HA -0.131 4.609 4.740 0.001 0.000 0.190 225 N C 1.490 177.003 175.510 0.005 0.000 1.030 225 N CA 1.750 54.800 53.050 -0.000 0.000 0.849 225 N CB -0.239 38.243 38.487 -0.008 0.000 1.012 225 N HN 0.323 nan 8.380 nan 0.000 0.423 226 I N 1.012 121.586 120.570 0.006 0.000 2.208 226 I HA -0.242 3.929 4.170 0.001 0.000 0.245 226 I C 2.093 178.228 176.117 0.030 0.000 1.097 226 I CA 1.044 62.351 61.300 0.012 0.000 1.363 226 I CB -1.148 36.858 38.000 0.010 0.000 1.051 226 I HN 0.270 nan 8.210 nan 0.000 0.413 227 I N 0.606 121.196 120.570 0.033 0.000 2.208 227 I HA -0.322 3.848 4.170 0.001 0.000 0.245 227 I C 2.622 178.756 176.117 0.029 0.000 1.097 227 I CA 1.429 62.752 61.300 0.038 0.000 1.363 227 I CB -0.396 37.624 38.000 0.034 0.000 1.051 227 I HN 0.250 nan 8.210 nan 0.000 0.413 228 K N 1.236 121.648 120.400 0.020 0.000 2.155 228 K HA -0.119 4.201 4.320 0.001 0.000 0.203 228 K C 2.014 178.624 176.600 0.015 0.000 1.052 228 K CA 1.198 57.493 56.287 0.014 0.000 0.948 228 K CB 0.123 32.628 32.500 0.008 0.000 0.728 228 K HN 0.318 nan 8.250 nan 0.000 0.448 229 L N -0.289 120.944 121.223 0.017 0.000 2.221 229 L HA 0.070 4.410 4.340 0.001 0.000 0.202 229 L C 2.435 179.320 176.870 0.026 0.000 1.074 229 L CA 0.481 55.331 54.840 0.016 0.000 0.795 229 L CB -0.148 41.916 42.059 0.009 0.000 0.960 229 L HN 0.002 nan 8.230 nan 0.000 0.458 230 R N -0.022 120.501 120.500 0.039 0.000 2.210 230 R HA 0.131 4.471 4.340 0.001 0.000 0.203 230 R C 1.349 177.688 176.300 0.065 0.000 1.010 230 R CA 0.703 56.840 56.100 0.063 0.000 1.008 230 R CB 0.244 30.604 30.300 0.100 0.000 0.923 230 R HN 0.459 nan 8.270 nan 0.000 0.469 231 G N 1.880 110.709 108.800 0.049 0.000 2.176 231 G HA2 -0.325 3.636 3.960 0.001 0.000 0.253 231 G HA3 -0.325 3.636 3.960 0.001 0.000 0.253 231 G C 0.006 174.932 174.900 0.042 0.000 0.979 231 G CA 0.581 45.705 45.100 0.038 0.000 0.641 231 G HN 0.456 nan 8.290 nan 0.000 0.530 232 R N -1.265 119.276 120.500 0.069 0.000 2.752 232 R HA 0.725 5.065 4.340 0.001 0.000 0.271 232 R C -0.120 176.245 176.300 0.108 0.000 1.026 232 R CA -0.396 55.746 56.100 0.070 0.000 0.901 232 R CB 0.266 30.600 30.300 0.056 0.000 1.243 232 R HN 0.160 nan 8.270 nan 0.000 0.463 233 S N 1.089 116.850 115.700 0.103 0.000 2.573 233 S HA 0.072 4.543 4.470 0.001 0.000 0.277 233 S C 0.170 174.892 174.600 0.204 0.000 1.346 233 S CA -0.216 58.055 58.200 0.119 0.000 1.034 233 S CB 0.630 63.888 63.200 0.096 0.000 0.879 233 S HN 0.658 nan 8.310 nan 0.000 0.528 234 S N 1.105 116.886 115.700 0.136 0.000 2.558 234 S HA 0.125 4.596 4.470 0.001 0.000 0.291 234 S C 0.297 175.018 174.600 0.202 0.000 1.306 234 S CA -0.146 58.111 58.200 0.095 0.000 1.056 234 S CB -0.403 62.806 63.200 0.015 0.000 0.836 234 S HN 0.837 nan 8.310 nan 0.000 0.504 235 F N -0.394 119.570 119.950 0.023 0.000 2.835 235 F HA 0.343 4.870 4.527 0.001 0.000 0.341 235 F C 1.794 177.619 175.800 0.041 0.000 0.940 235 F CA -0.550 57.468 58.000 0.031 0.000 1.125 235 F CB -0.139 38.878 39.000 0.028 0.000 0.974 235 F HN 0.510 nan 8.300 nan 0.000 0.601 236 Q N 1.628 121.088 119.800 -0.566 0.000 2.096 236 Q HA -0.047 4.293 4.340 0.001 0.000 0.197 236 Q C 2.313 178.261 176.000 -0.087 0.000 0.964 236 Q CA 1.873 57.494 55.803 -0.304 0.000 0.838 236 Q CB -0.151 28.322 28.738 -0.443 0.000 0.906 236 Q HN 0.592 nan 8.270 nan 0.000 0.444 237 S N 1.132 116.769 115.700 -0.106 0.000 2.368 237 S HA -0.040 4.430 4.470 0.001 0.000 0.224 237 S C -0.864 173.763 174.600 0.045 0.000 1.029 237 S CA 0.770 58.964 58.200 -0.010 0.000 0.988 237 S CB -1.506 61.663 63.200 -0.051 0.000 0.838 237 S HN 0.180 nan 8.310 nan 0.000 0.462 238 P HA -0.053 nan 4.420 nan 0.000 0.218 238 P C 1.827 179.162 177.300 0.058 0.000 1.149 238 P CA 1.551 64.675 63.100 0.040 0.000 0.817 238 P CB -0.240 31.489 31.700 0.049 0.000 0.785 239 S N -1.022 114.729 115.700 0.086 0.000 2.338 239 S HA -0.210 4.260 4.470 0.001 0.000 0.218 239 S C 2.122 176.778 174.600 0.094 0.000 1.032 239 S CA 0.883 59.142 58.200 0.097 0.000 0.999 239 S CB -1.353 61.927 63.200 0.132 0.000 0.905 239 S HN 0.040 nan 8.310 nan 0.000 0.439 240 Y N 2.041 122.350 120.300 0.014 0.000 2.165 240 Y HA -0.110 4.440 4.550 0.001 0.000 0.286 240 Y C 2.221 178.149 175.900 0.046 0.000 1.155 240 Y CA 1.921 60.036 58.100 0.025 0.000 1.164 240 Y CB -0.665 37.806 38.460 0.017 0.000 0.978 240 Y HN 0.163 nan 8.280 nan 0.000 0.513 241 V N -0.801 119.131 119.914 0.030 0.000 2.358 241 V HA -0.276 3.844 4.120 0.001 0.000 0.246 241 V C 2.419 178.431 176.094 -0.138 0.000 1.047 241 V CA 2.011 64.320 62.300 0.015 0.000 1.035 241 V CB -0.936 30.965 31.823 0.129 0.000 0.658 241 V HN 0.393 nan 8.190 nan 0.000 0.452 242 S N 0.290 115.922 115.700 -0.113 0.000 2.370 242 S HA -0.146 4.324 4.470 0.001 0.000 0.226 242 S C 1.890 176.376 174.600 -0.190 0.000 1.033 242 S CA 1.524 59.634 58.200 -0.151 0.000 1.011 242 S CB -0.287 62.879 63.200 -0.055 0.000 0.852 242 S HN 0.419 nan 8.310 nan 0.000 0.457 243 I N 1.760 122.229 120.570 -0.170 0.000 2.439 243 I HA -0.063 4.107 4.170 0.001 0.000 0.251 243 I C 2.256 178.230 176.117 -0.238 0.000 1.139 243 I CA 1.005 62.202 61.300 -0.172 0.000 1.438 243 I CB -1.458 36.470 38.000 -0.120 0.000 1.085 243 I HN 0.370 nan 8.210 nan 0.000 0.427 244 E N 0.686 120.691 120.200 -0.326 0.000 2.110 244 E HA -0.210 4.140 4.350 0.001 0.000 0.193 244 E C 2.316 178.768 176.600 -0.247 0.000 0.988 244 E CA 1.278 57.548 56.400 -0.217 0.000 0.804 244 E CB -0.131 29.556 29.700 -0.020 0.000 0.745 244 E HN 0.461 nan 8.360 nan 0.000 0.458 245 M N 0.057 119.325 119.600 -0.553 0.000 2.065 245 M HA -0.179 4.302 4.480 0.001 0.000 0.259 245 M C 2.428 178.533 176.300 -0.325 0.000 1.069 245 M CA 1.189 56.082 55.300 -0.677 0.000 1.110 245 M CB -0.312 31.851 32.600 -0.728 0.000 1.328 245 M HN 0.098 nan 8.290 nan 0.000 0.405 246 I N 0.354 120.788 120.570 -0.226 0.000 2.394 246 I HA -0.225 3.946 4.170 0.001 0.000 0.251 246 I C 2.559 178.550 176.117 -0.210 0.000 1.136 246 I CA 1.441 62.648 61.300 -0.156 0.000 1.425 246 I CB -0.446 37.512 38.000 -0.070 0.000 1.079 246 I HN 0.188 nan 8.210 nan 0.000 0.425 247 R N 0.536 120.925 120.500 -0.185 0.000 2.103 247 R HA -0.223 4.117 4.340 0.001 0.000 0.242 247 R C 2.235 178.453 176.300 -0.137 0.000 1.142 247 R CA 1.769 57.773 56.100 -0.160 0.000 0.960 247 R CB -0.441 29.793 30.300 -0.111 0.000 0.858 247 R HN 0.417 nan 8.270 nan 0.000 0.439 248 A N 0.648 123.403 122.820 -0.109 0.000 1.902 248 A HA -0.078 4.242 4.320 0.001 0.000 0.217 248 A C 2.380 179.897 177.584 -0.111 0.000 1.181 248 A CA 1.642 53.639 52.037 -0.066 0.000 0.623 248 A CB -0.848 18.156 19.000 0.006 0.000 0.818 248 A HN 0.560 nan 8.150 nan 0.000 0.443 249 A N -0.868 121.836 122.820 -0.192 0.000 2.070 249 A HA -0.024 4.297 4.320 0.001 0.000 0.220 249 A C 2.017 179.562 177.584 -0.065 0.000 1.159 249 A CA 1.598 53.516 52.037 -0.198 0.000 0.656 249 A CB -0.517 18.246 19.000 -0.396 0.000 0.800 249 A HN 0.535 nan 8.150 nan 0.000 0.453 250 M N -1.331 118.134 119.600 -0.225 0.000 2.561 250 M HA 0.210 4.691 4.480 0.001 0.000 0.238 250 M C 1.224 177.451 176.300 -0.121 0.000 1.131 250 M CA 0.777 55.874 55.300 -0.338 0.000 1.046 250 M CB 0.391 32.616 32.600 -0.626 0.000 1.532 250 M HN 0.578 nan 8.290 nan 0.000 0.497 251 G N 0.070 108.830 108.800 -0.067 0.000 2.141 251 G HA2 -0.173 3.787 3.960 0.001 0.000 0.231 251 G HA3 -0.173 3.787 3.960 0.001 0.000 0.231 251 G C 0.315 175.196 174.900 -0.032 0.000 0.984 251 G CA -0.293 44.790 45.100 -0.028 0.000 0.660 251 G HN 0.593 nan 8.290 nan 0.000 0.525 252 G N -0.522 108.247 108.800 -0.051 0.000 2.494 252 G HA2 0.502 4.462 3.960 0.001 0.000 0.270 252 G HA3 0.502 4.462 3.960 0.001 0.000 0.270 252 G C 0.174 175.063 174.900 -0.018 0.000 1.423 252 G CA 0.248 45.326 45.100 -0.037 0.000 1.055 252 G HN 0.658 nan 8.290 nan 0.000 0.536 253 E N -0.251 119.944 120.200 -0.007 0.000 2.502 253 E HA 0.312 4.662 4.350 0.001 0.000 0.261 253 E C 0.715 177.330 176.600 0.026 0.000 0.974 253 E CA -0.133 56.272 56.400 0.008 0.000 0.936 253 E CB 0.325 30.035 29.700 0.017 0.000 0.926 253 E HN 0.548 nan 8.360 nan 0.000 0.459 254 A N 4.115 126.948 122.820 0.022 0.000 2.425 254 A HA 0.160 4.480 4.320 0.001 0.000 0.242 254 A C -0.584 177.055 177.584 0.091 0.000 1.077 254 A CA -0.186 51.877 52.037 0.043 0.000 0.781 254 A CB 0.173 19.175 19.000 0.004 0.000 1.020 254 A HN 0.605 nan 8.150 nan 0.000 0.494 255 F N 1.327 121.254 119.950 -0.038 0.000 2.405 255 F HA 0.549 5.076 4.527 0.000 0.000 0.355 255 F C 1.020 176.791 175.800 -0.049 0.000 1.121 255 F CA -0.227 57.764 58.000 -0.014 0.000 1.112 255 F CB 1.075 40.081 39.000 0.011 0.000 1.126 255 F HN 0.607 nan 8.300 nan 0.000 0.481 256 R N 5.038 125.043 120.500 -0.825 0.000 2.893 256 R HA 0.355 4.695 4.340 0.001 0.000 0.317 256 R C -1.679 173.921 176.300 -1.167 0.000 1.239 256 R CA -0.218 55.386 56.100 -0.828 0.000 1.128 256 R CB -1.108 28.752 30.300 -0.732 0.000 1.377 256 R HN 0.801 nan 8.270 nan 0.000 0.583 257 W N -1.096 119.757 121.300 -0.745 0.000 3.083 257 W HA 0.493 5.153 4.660 0.001 0.000 0.333 257 W C -2.519 173.956 176.519 -0.073 0.000 1.217 257 W CA -2.973 54.147 57.345 -0.376 0.000 1.170 257 W CB 1.625 30.864 29.460 -0.369 0.000 1.437 257 W HN -0.057 nan 8.180 nan 0.000 0.557 258 P HA 0.197 nan 4.420 nan 0.000 0.265 258 P C -0.654 176.866 177.300 0.366 0.000 1.187 258 P CA 0.477 63.761 63.100 0.306 0.000 0.766 258 P CB 0.532 32.380 31.700 0.245 0.000 0.820 259 A N 2.550 125.551 122.820 0.301 0.000 2.423 259 A HA 0.737 5.057 4.320 0.001 0.000 0.304 259 A C 0.078 177.758 177.584 0.160 0.000 1.104 259 A CA -0.474 51.707 52.037 0.240 0.000 0.757 259 A CB 1.196 20.331 19.000 0.226 0.000 1.313 259 A HN 0.538 nan 8.150 nan 0.000 0.423 260 G N -0.550 108.318 108.800 0.115 0.000 2.380 260 G HA2 0.512 4.472 3.960 0.001 0.000 0.262 260 G HA3 0.512 4.472 3.960 0.001 0.000 0.262 260 G C 0.107 175.068 174.900 0.102 0.000 1.243 260 G CA 0.531 45.685 45.100 0.091 0.000 0.865 260 G HN 1.925 nan 8.290 nan 0.000 0.513 261 C N 1.520 120.885 119.300 0.108 0.000 3.291 261 C HA 0.722 5.183 4.460 0.001 0.000 0.316 261 C C -0.608 174.489 174.990 0.180 0.000 1.391 261 C CA -1.753 57.354 59.018 0.149 0.000 1.394 261 C CB 0.676 28.523 27.740 0.178 0.000 1.744 261 C HN 0.736 nan 8.230 nan 0.000 0.461 262 Y N 1.306 121.665 120.300 0.098 0.000 2.442 262 Y HA 0.566 5.117 4.550 0.001 0.000 0.330 262 Y C -0.182 175.809 175.900 0.152 0.000 1.129 262 Y CA 0.031 58.202 58.100 0.118 0.000 1.365 262 Y CB 0.653 39.178 38.460 0.108 0.000 1.233 262 Y HN 0.695 nan 8.280 nan 0.000 0.529 263 V N 6.165 125.782 119.914 -0.495 0.000 2.638 263 V HA 0.314 4.434 4.120 0.001 0.000 0.306 263 V C -1.024 174.727 176.094 -0.571 0.000 1.052 263 V CA -1.000 61.073 62.300 -0.379 0.000 0.885 263 V CB 1.813 33.452 31.823 -0.306 0.000 0.999 263 V HN 0.763 nan 8.190 nan 0.000 0.424 264 N N 3.577 122.069 118.700 -0.347 0.000 2.685 264 N HA 0.541 5.281 4.740 0.001 0.000 0.252 264 N C -1.157 174.265 175.510 -0.147 0.000 1.261 264 N CA -0.227 52.638 53.050 -0.309 0.000 0.768 264 N CB 1.543 39.854 38.487 -0.294 0.000 1.304 264 N HN 0.646 nan 8.380 nan 0.000 0.536 265 V N -0.000 119.855 119.914 -0.098 0.000 3.160 265 V HA 0.837 4.957 4.120 0.001 0.000 0.310 265 V C -2.647 173.415 176.094 -0.053 0.000 1.181 265 V CA -2.488 59.790 62.300 -0.037 0.000 1.047 265 V CB 1.720 33.562 31.823 0.031 0.000 1.068 265 V HN 0.185 nan 8.190 nan 0.000 0.441 266 P HA 0.324 nan 4.420 nan 0.000 0.262 266 P C 0.998 178.225 177.300 -0.122 0.000 1.182 266 P CA 2.114 65.168 63.100 -0.077 0.000 0.761 266 P CB 0.666 32.340 31.700 -0.044 0.000 0.795 267 G N 1.931 110.562 108.800 -0.282 0.000 2.284 267 G HA2 -0.271 3.690 3.960 0.001 0.000 0.247 267 G HA3 -0.271 3.690 3.960 0.001 0.000 0.247 267 G C 0.092 174.241 174.900 -1.251 0.000 1.012 267 G CA -0.319 44.408 45.100 -0.622 0.000 0.618 267 G HN 0.452 nan 8.290 nan 0.000 0.521 268 F N 2.001 121.619 119.950 -0.553 0.000 2.646 268 F HA 0.541 5.069 4.527 0.001 0.000 0.336 268 F C -0.104 175.436 175.800 -0.433 0.000 1.437 268 F CA -0.885 56.597 58.000 -0.864 0.000 1.142 268 F CB 1.159 39.877 39.000 -0.470 0.000 1.530 268 F HN -0.014 nan 8.300 nan 0.000 0.591 269 E N -0.599 119.482 120.200 -0.198 0.000 2.301 269 E HA 0.399 4.750 4.350 0.001 0.000 0.275 269 E C -0.434 176.220 176.600 0.091 0.000 1.030 269 E CA -0.547 55.776 56.400 -0.129 0.000 0.852 269 E CB 0.236 29.863 29.700 -0.122 0.000 1.060 269 E HN 0.368 nan 8.360 nan 0.000 0.401 270 H N -0.065 119.074 119.070 0.115 0.000 2.680 270 H HA -0.198 4.358 4.556 0.001 0.000 0.328 270 H C -0.860 174.724 175.328 0.427 0.000 1.139 270 H CA 0.161 56.384 56.048 0.291 0.000 1.124 270 H CB -1.165 28.571 29.762 -0.043 0.000 1.584 270 H HN 0.289 nan 8.280 nan 0.000 0.410 271 I N 0.113 120.899 120.570 0.359 0.000 3.093 271 I HA 0.439 4.609 4.170 0.001 0.000 0.308 271 I C -1.247 175.029 176.117 0.266 0.000 1.303 271 I CA -0.965 60.544 61.300 0.349 0.000 0.975 271 I CB 1.648 39.861 38.000 0.355 0.000 1.286 271 I HN 0.156 nan 8.210 nan 0.000 0.459 272 M N 5.744 125.494 119.600 0.250 0.000 2.243 272 M HA 0.548 5.029 4.480 0.001 0.000 0.324 272 M C -1.109 175.270 176.300 0.131 0.000 1.031 272 M CA -0.284 55.130 55.300 0.190 0.000 0.949 272 M CB 1.507 34.212 32.600 0.174 0.000 1.615 272 M HN 0.488 nan 8.290 nan 0.000 0.430 273 M N 1.342 120.993 119.600 0.083 0.000 2.550 273 M HA 0.602 5.082 4.480 0.001 0.000 0.292 273 M C -0.448 175.883 176.300 0.051 0.000 1.221 273 M CA -0.810 54.532 55.300 0.071 0.000 0.873 273 M CB 2.731 35.351 32.600 0.034 0.000 1.727 273 M HN 0.788 nan 8.290 nan 0.000 0.459 274 A N 3.514 126.386 122.820 0.087 0.000 2.524 274 A HA 0.552 4.873 4.320 0.001 0.000 0.250 274 A C -0.453 177.200 177.584 0.115 0.000 1.078 274 A CA 0.320 52.430 52.037 0.121 0.000 0.761 274 A CB 0.074 19.161 19.000 0.146 0.000 1.012 274 A HN 0.777 nan 8.150 nan 0.000 0.500 275 M N 0.794 120.452 119.600 0.097 0.000 2.704 275 M HA 0.318 4.798 4.480 0.001 0.000 0.284 275 M C -0.533 175.774 176.300 0.012 0.000 1.275 275 M CA -0.731 54.507 55.300 -0.104 0.000 0.811 275 M CB 1.831 34.303 32.600 -0.214 0.000 1.741 275 M HN 0.783 nan 8.290 nan 0.000 0.458 276 E N 2.312 122.371 120.200 -0.236 0.000 1.865 276 E HA 0.239 4.589 4.350 0.001 0.000 0.269 276 E C -0.932 175.692 176.600 0.039 0.000 1.177 276 E CA 0.090 56.478 56.400 -0.020 0.000 0.932 276 E CB 0.055 29.671 29.700 -0.140 0.000 1.066 276 E HN 0.570 nan 8.360 nan 0.000 0.405 277 T N 0.816 115.434 114.554 0.107 0.000 2.940 277 T HA 0.664 5.015 4.350 0.001 0.000 0.288 277 T C 0.008 174.771 174.700 0.106 0.000 1.033 277 T CA -0.967 61.207 62.100 0.124 0.000 1.033 277 T CB 1.669 70.639 68.868 0.170 0.000 1.079 277 T HN 0.295 nan 8.240 nan 0.000 0.496 278 T N 0.037 114.644 114.554 0.089 0.000 2.848 278 T HA 0.654 5.004 4.350 0.001 0.000 0.285 278 T C -0.831 173.919 174.700 0.082 0.000 0.995 278 T CA -0.933 61.214 62.100 0.078 0.000 0.970 278 T CB 0.430 69.319 68.868 0.034 0.000 0.976 278 T HN 0.649 nan 8.240 nan 0.000 0.441 279 I N 4.823 125.448 120.570 0.092 0.000 2.339 279 I HA 0.491 4.661 4.170 0.001 0.000 0.290 279 I C 0.816 176.936 176.117 0.006 0.000 0.994 279 I CA -0.622 60.697 61.300 0.032 0.000 1.191 279 I CB 1.843 39.844 38.000 0.001 0.000 1.343 279 I HN 0.975 nan 8.210 nan 0.000 0.458 280 T N 1.369 115.916 114.554 -0.011 0.000 2.693 280 T HA 0.316 4.666 4.350 0.001 0.000 0.278 280 T C 0.877 175.571 174.700 -0.010 0.000 0.994 280 T CA -0.859 61.236 62.100 -0.008 0.000 1.033 280 T CB 1.431 70.304 68.868 0.008 0.000 1.342 280 T HN 0.672 nan 8.240 nan 0.000 0.538 281 K N -0.018 120.388 120.400 0.010 0.000 2.281 281 K HA -0.120 4.200 4.320 0.001 0.000 0.203 281 K C 0.472 177.106 176.600 0.056 0.000 1.046 281 K CA 1.690 58.002 56.287 0.041 0.000 0.938 281 K CB -0.411 32.114 32.500 0.041 0.000 0.737 281 K HN 0.464 nan 8.250 nan 0.000 0.458 282 D N 1.169 121.594 120.400 0.041 0.000 2.328 282 D HA 0.131 4.772 4.640 0.001 0.000 0.221 282 D C 0.937 177.278 176.300 0.068 0.000 1.072 282 D CA 0.904 54.933 54.000 0.049 0.000 0.850 282 D CB 0.702 41.522 40.800 0.033 0.000 0.922 282 D HN 0.518 nan 8.370 nan 0.000 0.516 283 G N 0.307 109.151 108.800 0.074 0.000 2.512 283 G HA2 -0.219 3.742 3.960 0.001 0.000 0.210 283 G HA3 -0.219 3.742 3.960 0.001 0.000 0.210 283 G C -0.770 174.191 174.900 0.101 0.000 1.295 283 G CA -0.270 44.910 45.100 0.133 0.000 0.934 283 G HN 0.251 nan 8.290 nan 0.000 0.554 284 V N 0.710 120.729 119.914 0.175 0.000 2.532 284 V HA 0.927 5.047 4.120 0.001 0.000 0.295 284 V C 0.455 176.611 176.094 0.103 0.000 1.041 284 V CA 1.189 63.575 62.300 0.144 0.000 0.926 284 V CB 0.737 32.684 31.823 0.206 0.000 0.992 284 V HN 2.084 nan 8.190 nan 0.000 0.457 285 K N 3.445 123.888 120.400 0.072 0.000 2.482 285 K HA 0.788 5.109 4.320 0.001 0.000 0.257 285 K C -1.021 175.605 176.600 0.043 0.000 0.969 285 K CA -0.160 56.136 56.287 0.014 0.000 0.842 285 K CB 1.692 34.171 32.500 -0.034 0.000 1.359 285 K HN 1.334 nan 8.250 nan 0.000 0.441 286 H N -1.604 117.465 119.070 -0.002 0.000 2.670 286 H HA 0.729 5.286 4.556 0.001 0.000 0.361 286 H C 0.420 175.709 175.328 -0.065 0.000 1.169 286 H CA -0.230 55.793 56.048 -0.041 0.000 1.198 286 H CB 1.603 31.324 29.762 -0.069 0.000 1.700 286 H HN 0.728 nan 8.280 nan 0.000 0.542 287 S N 0.600 116.350 115.700 0.082 0.000 2.634 287 S HA 0.056 4.526 4.470 0.001 0.000 0.261 287 S C 0.103 174.745 174.600 0.069 0.000 1.271 287 S CA -0.602 57.605 58.200 0.012 0.000 0.985 287 S CB 0.518 63.699 63.200 -0.033 0.000 0.968 287 S HN 0.852 nan 8.310 nan 0.000 0.568 288 D N -0.094 120.308 120.400 0.003 0.000 2.346 288 D HA 0.085 4.726 4.640 0.001 0.000 0.260 288 D C 0.845 177.126 176.300 -0.031 0.000 1.252 288 D CA -0.195 53.809 54.000 0.006 0.000 0.895 288 D CB -0.007 40.789 40.800 -0.006 0.000 1.097 288 D HN 0.560 nan 8.370 nan 0.000 0.489 289 I N 4.000 124.536 120.570 -0.057 0.000 2.361 289 I HA -0.268 3.902 4.170 0.001 0.000 0.251 289 I C 1.472 177.550 176.117 -0.065 0.000 1.133 289 I CA 0.835 62.029 61.300 -0.177 0.000 1.413 289 I CB 0.060 37.856 38.000 -0.340 0.000 1.073 289 I HN 0.385 nan 8.210 nan 0.000 0.424 290 N N 0.560 119.260 118.700 0.000 0.000 2.512 290 N HA -0.194 4.546 4.740 0.001 0.000 0.183 290 N C 1.410 176.944 175.510 0.040 0.000 1.073 290 N CA 0.927 54.003 53.050 0.043 0.000 0.911 290 N CB -0.141 38.374 38.487 0.046 0.000 0.964 290 N HN 0.664 nan 8.380 nan 0.000 0.447 291 Q N 0.041 119.853 119.800 0.021 0.000 2.219 291 Q HA 0.159 4.500 4.340 0.001 0.000 0.209 291 Q C -0.216 175.814 176.000 0.049 0.000 0.854 291 Q CA -0.134 55.687 55.803 0.031 0.000 0.960 291 Q CB 0.276 29.023 28.738 0.016 0.000 1.116 291 Q HN 0.192 nan 8.270 nan 0.000 0.500 292 L N 2.136 123.390 121.223 0.053 0.000 2.360 292 L HA 0.311 4.651 4.340 0.001 0.000 0.276 292 L C 1.067 178.145 176.870 0.346 0.000 1.121 292 L CA 0.844 55.755 54.840 0.118 0.000 0.845 292 L CB 0.589 42.613 42.059 -0.058 0.000 1.143 292 L HN 0.600 nan 8.230 nan 0.000 0.452 293 G N 4.068 113.099 108.800 0.384 0.000 2.581 293 G HA2 -0.364 3.596 3.960 0.001 0.000 0.291 293 G HA3 -0.364 3.596 3.960 0.001 0.000 0.291 293 G C -0.192 174.777 174.900 0.116 0.000 1.277 293 G CA 0.464 45.758 45.100 0.324 0.000 0.959 293 G HN 0.937 nan 8.290 nan 0.000 0.554 294 N N -0.816 117.878 118.700 -0.009 0.000 2.741 294 N HA 0.500 5.240 4.740 0.001 0.000 0.310 294 N C 0.975 176.465 175.510 -0.034 0.000 1.295 294 N CA 0.248 53.286 53.050 -0.019 0.000 0.893 294 N CB 0.801 39.264 38.487 -0.040 0.000 1.247 294 N HN 0.779 nan 8.380 nan 0.000 0.596 295 E N -0.701 119.490 120.200 -0.015 0.000 2.077 295 E HA -0.171 4.179 4.350 0.001 0.000 0.193 295 E C 1.688 178.276 176.600 -0.020 0.000 0.989 295 E CA 1.358 57.758 56.400 0.000 0.000 0.800 295 E CB -0.368 29.336 29.700 0.006 0.000 0.746 295 E HN 0.643 nan 8.360 nan 0.000 0.452 296 A N 1.055 123.846 122.820 -0.048 0.000 1.908 296 A HA -0.249 4.072 4.320 0.001 0.000 0.218 296 A C 1.928 179.443 177.584 -0.114 0.000 1.181 296 A CA 1.812 53.814 52.037 -0.057 0.000 0.627 296 A CB -0.556 18.412 19.000 -0.054 0.000 0.818 296 A HN 0.349 nan 8.150 nan 0.000 0.445 297 E N -0.566 119.476 120.200 -0.263 0.000 2.077 297 E HA -0.171 4.179 4.350 0.001 0.000 0.193 297 E C 2.296 178.693 176.600 -0.339 0.000 0.989 297 E CA 1.028 57.071 56.400 -0.595 0.000 0.800 297 E CB -0.185 28.711 29.700 -1.339 0.000 0.746 297 E HN 0.524 nan 8.360 nan 0.000 0.452 298 R N 0.410 120.863 120.500 -0.078 0.000 2.120 298 R HA -0.100 4.241 4.340 0.001 0.000 0.234 298 R C 2.300 178.741 176.300 0.235 0.000 1.123 298 R CA 1.037 57.269 56.100 0.220 0.000 0.975 298 R CB -0.245 30.181 30.300 0.210 0.000 0.866 298 R HN 0.113 nan 8.270 nan 0.000 0.446 299 A N 1.090 123.980 122.820 0.116 0.000 1.930 299 A HA -0.030 4.290 4.320 0.001 0.000 0.217 299 A C 2.333 179.999 177.584 0.136 0.000 1.175 299 A CA 1.419 53.524 52.037 0.112 0.000 0.627 299 A CB -0.403 18.630 19.000 0.055 0.000 0.815 299 A HN 0.370 nan 8.150 nan 0.000 0.443 300 A N -0.435 122.453 122.820 0.113 0.000 1.898 300 A HA -0.007 4.313 4.320 0.001 0.000 0.216 300 A C 2.084 179.814 177.584 0.244 0.000 1.181 300 A CA 1.626 53.746 52.037 0.139 0.000 0.620 300 A CB -0.578 18.476 19.000 0.090 0.000 0.819 300 A HN 0.607 nan 8.150 nan 0.000 0.442 301 L N -0.182 121.251 121.223 0.350 0.000 2.046 301 L HA -0.140 4.200 4.340 0.001 0.000 0.208 301 L C 2.250 179.433 176.870 0.523 0.000 1.077 301 L CA 2.634 57.737 54.840 0.439 0.000 0.747 301 L CB -0.525 41.816 42.059 0.470 0.000 0.896 301 L HN 0.341 nan 8.230 nan 0.000 0.432 302 K N -0.106 120.597 120.400 0.505 0.000 2.057 302 K HA -0.161 4.159 4.320 0.001 0.000 0.207 302 K C 1.980 178.761 176.600 0.302 0.000 1.049 302 K CA 1.522 58.033 56.287 0.373 0.000 0.931 302 K CB -0.312 32.253 32.500 0.108 0.000 0.714 302 K HN 0.389 nan 8.250 nan 0.000 0.440 303 E N 0.053 120.390 120.200 0.228 0.000 2.038 303 E HA -0.200 4.150 4.350 0.001 0.000 0.195 303 E C 2.064 178.784 176.600 0.199 0.000 1.000 303 E CA 1.519 58.026 56.400 0.178 0.000 0.803 303 E CB -0.510 29.271 29.700 0.135 0.000 0.750 303 E HN 0.368 nan 8.360 nan 0.000 0.448 304 S N 0.031 115.863 115.700 0.220 0.000 2.359 304 S HA -0.221 4.250 4.470 0.001 0.000 0.224 304 S C 2.020 176.760 174.600 0.234 0.000 1.035 304 S CA 1.453 59.770 58.200 0.195 0.000 1.018 304 S CB -0.474 62.844 63.200 0.197 0.000 0.876 304 S HN 0.394 nan 8.310 nan 0.000 0.448 305 Y N 2.181 122.623 120.300 0.237 0.000 2.114 305 Y HA -0.175 4.376 4.550 0.001 0.000 0.282 305 Y C 2.515 178.513 175.900 0.163 0.000 1.165 305 Y CA 2.170 60.417 58.100 0.244 0.000 1.148 305 Y CB -0.845 37.836 38.460 0.368 0.000 0.972 305 Y HN 0.307 nan 8.280 nan 0.000 0.504 306 S N -0.665 115.108 115.700 0.122 0.000 2.382 306 S HA -0.245 4.226 4.470 0.001 0.000 0.228 306 S C 1.956 176.535 174.600 -0.034 0.000 1.027 306 S CA 1.296 59.505 58.200 0.016 0.000 0.991 306 S CB -0.661 62.606 63.200 0.111 0.000 0.823 306 S HN 0.673 nan 8.310 nan 0.000 0.469 307 H N 1.409 120.452 119.070 -0.045 0.000 2.389 307 H HA 0.106 4.662 4.556 0.001 0.000 0.299 307 H C 1.941 177.227 175.328 -0.071 0.000 1.081 307 H CA 1.091 57.115 56.048 -0.039 0.000 1.345 307 H CB -0.263 29.495 29.762 -0.008 0.000 1.393 307 H HN 0.324 nan 8.280 nan 0.000 0.520 308 L N 0.125 121.385 121.223 0.063 0.000 2.056 308 L HA -0.126 4.214 4.340 0.001 0.000 0.207 308 L C 3.062 179.854 176.870 -0.129 0.000 1.078 308 L CA 1.001 55.845 54.840 0.006 0.000 0.749 308 L CB -0.596 41.459 42.059 -0.006 0.000 0.901 308 L HN 0.248 nan 8.230 nan 0.000 0.433 309 A N 0.187 122.813 122.820 -0.322 0.000 1.933 309 A HA -0.205 4.115 4.320 0.001 0.000 0.218 309 A C 2.315 179.815 177.584 -0.140 0.000 1.175 309 A CA 1.553 53.418 52.037 -0.287 0.000 0.628 309 A CB -0.306 18.413 19.000 -0.469 0.000 0.814 309 A HN 0.308 nan 8.150 nan 0.000 0.444 310 K N -0.992 119.314 120.400 -0.158 0.000 2.097 310 K HA -0.094 4.226 4.320 0.001 0.000 0.206 310 K C 1.851 178.381 176.600 -0.116 0.000 1.049 310 K CA 1.302 57.506 56.287 -0.138 0.000 0.933 310 K CB -0.298 32.089 32.500 -0.189 0.000 0.717 310 K HN 0.364 nan 8.250 nan 0.000 0.442 311 L N 1.490 122.637 121.223 -0.127 0.000 2.056 311 L HA -0.113 4.227 4.340 0.001 0.000 0.207 311 L C 2.402 179.278 176.870 0.010 0.000 1.078 311 L CA 1.480 56.288 54.840 -0.053 0.000 0.749 311 L CB -0.386 41.668 42.059 -0.008 0.000 0.901 311 L HN 0.065 nan 8.230 nan 0.000 0.433 312 R N -0.459 120.057 120.500 0.027 0.000 2.103 312 R HA -0.206 4.134 4.340 0.001 0.000 0.242 312 R C 1.722 178.069 176.300 0.078 0.000 1.142 312 R CA 2.114 58.266 56.100 0.087 0.000 0.960 312 R CB -0.412 29.962 30.300 0.123 0.000 0.858 312 R HN 0.408 nan 8.270 nan 0.000 0.439 313 D N 0.306 120.725 120.400 0.031 0.000 2.178 313 D HA -0.123 4.518 4.640 0.001 0.000 0.202 313 D C 1.745 178.059 176.300 0.024 0.000 0.974 313 D CA 0.934 54.948 54.000 0.023 0.000 0.841 313 D CB -0.176 40.620 40.800 -0.006 0.000 0.953 313 D HN 0.424 nan 8.370 nan 0.000 0.478 314 E N 0.260 120.468 120.200 0.013 0.000 2.070 314 E HA -0.142 4.209 4.350 0.001 0.000 0.197 314 E C 2.163 178.787 176.600 0.040 0.000 1.004 314 E CA 0.917 57.328 56.400 0.018 0.000 0.805 314 E CB 0.119 29.824 29.700 0.008 0.000 0.744 314 E HN 0.104 nan 8.360 nan 0.000 0.451 315 V N 1.195 121.144 119.914 0.058 0.000 2.667 315 V HA -0.203 3.917 4.120 0.001 0.000 0.252 315 V C 2.149 178.300 176.094 0.094 0.000 1.065 315 V CA 1.127 63.474 62.300 0.077 0.000 1.083 315 V CB -0.363 31.515 31.823 0.090 0.000 0.692 315 V HN 0.259 nan 8.190 nan 0.000 0.468 316 I N 0.878 121.508 120.570 0.101 0.000 2.226 316 I HA -0.228 3.942 4.170 0.001 0.000 0.245 316 I C 2.629 178.787 176.117 0.070 0.000 1.100 316 I CA 1.549 62.911 61.300 0.104 0.000 1.374 316 I CB -0.516 37.542 38.000 0.098 0.000 1.057 316 I HN 0.290 nan 8.210 nan 0.000 0.413 317 A N 0.282 123.132 122.820 0.050 0.000 2.015 317 A HA -0.135 4.186 4.320 0.001 0.000 0.219 317 A C 2.241 179.848 177.584 0.038 0.000 1.163 317 A CA 1.265 53.323 52.037 0.035 0.000 0.646 317 A CB -0.541 18.472 19.000 0.023 0.000 0.806 317 A HN 0.383 nan 8.150 nan 0.000 0.448 318 M N -1.206 118.422 119.600 0.046 0.000 2.619 318 M HA 0.117 4.598 4.480 0.001 0.000 0.251 318 M C 1.387 177.719 176.300 0.053 0.000 1.106 318 M CA 0.832 56.158 55.300 0.044 0.000 1.086 318 M CB 0.069 32.697 32.600 0.046 0.000 1.465 318 M HN 0.610 nan 8.290 nan 0.000 0.506 319 G N 0.679 109.516 108.800 0.063 0.000 2.148 319 G HA2 -0.267 3.693 3.960 0.001 0.000 0.254 319 G HA3 -0.267 3.693 3.960 0.001 0.000 0.254 319 G C 0.616 175.579 174.900 0.105 0.000 0.981 319 G CA 0.367 45.511 45.100 0.073 0.000 0.670 319 G HN 0.517 nan 8.290 nan 0.000 0.528 320 I N -0.141 120.502 120.570 0.122 0.000 2.556 320 I HA 0.276 4.447 4.170 0.001 0.000 0.251 320 I C 1.463 177.736 176.117 0.260 0.000 1.105 320 I CA 0.424 61.831 61.300 0.179 0.000 1.436 320 I CB 0.054 38.128 38.000 0.122 0.000 1.139 320 I HN 0.124 nan 8.210 nan 0.000 0.438 321 I N 2.571 123.254 120.570 0.188 0.000 2.395 321 I HA 0.193 4.364 4.170 0.001 0.000 0.289 321 I C -2.198 174.023 176.117 0.173 0.000 1.023 321 I CA -1.892 59.508 61.300 0.168 0.000 1.350 321 I CB 0.763 38.886 38.000 0.206 0.000 1.409 321 I HN -0.178 nan 8.210 nan 0.000 0.507 322 P HA 0.102 nan 4.420 nan 0.000 0.272 322 P C -0.553 176.923 177.300 0.292 0.000 1.240 322 P CA -0.445 62.762 63.100 0.177 0.000 0.791 322 P CB 0.492 32.266 31.700 0.123 0.000 0.978 323 A N 1.909 124.808 122.820 0.133 0.000 2.603 323 A HA -0.086 4.234 4.320 0.001 0.000 0.235 323 A C 1.605 179.110 177.584 -0.132 0.000 1.035 323 A CA 0.222 52.268 52.037 0.014 0.000 0.755 323 A CB -0.985 18.003 19.000 -0.020 0.000 0.954 323 A HN 0.604 nan 8.150 nan 0.000 0.511 324 I N 2.079 122.385 120.570 -0.441 0.000 2.264 324 I HA -0.334 3.836 4.170 0.001 0.000 0.248 324 I C 2.698 178.363 176.117 -0.754 0.000 1.111 324 I CA 1.765 62.365 61.300 -1.167 0.000 1.382 324 I CB -0.244 37.065 38.000 -1.152 0.000 1.060 324 I HN 0.782 nan 8.210 nan 0.000 0.418 325 A N -0.158 122.443 122.820 -0.366 0.000 2.131 325 A HA -0.218 4.103 4.320 0.001 0.000 0.220 325 A C 1.703 179.237 177.584 -0.082 0.000 1.158 325 A CA 1.853 53.775 52.037 -0.191 0.000 0.665 325 A CB -0.411 18.519 19.000 -0.116 0.000 0.795 325 A HN 0.378 nan 8.150 nan 0.000 0.460 326 D N -1.955 118.429 120.400 -0.026 0.000 2.360 326 D HA 0.038 4.678 4.640 0.001 0.000 0.210 326 D C 0.283 176.703 176.300 0.201 0.000 1.047 326 D CA -0.206 53.840 54.000 0.077 0.000 0.854 326 D CB -0.065 40.780 40.800 0.075 0.000 0.936 326 D HN 0.465 nan 8.370 nan 0.000 0.514 327 W N 0.000 121.257 121.300 -0.071 0.000 2.388 327 W HA 0.000 4.660 4.660 0.001 0.000 0.303 327 W CA 0.000 57.305 57.345 -0.066 0.000 1.226 327 W CB 0.000 29.431 29.460 -0.048 0.000 1.126 327 W HN 0.000 nan 8.180 nan 0.000 0.535