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 1q98_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVTLAGNPIE VGGHFPQVGE IVENFILVGN DLADVALNDF ASKRKVLNIF DATA SEQUENCE PSIDTGVcAT SVRKFNQQAA KLSNTIVLCI SADLPFAQAR FcGAEGIENA DATA SEQUENCE KTVSTFRNHA LHSQLGVDIQ TGPLAGLTSR AVIVLDEQNN VLHSQLVEEI DATA SEQUENCE KEEPNYEAAL AVLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.657 174.700 -0.072 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 3 V N 3.513 123.379 119.914 -0.081 0.000 2.607 3 V HA 0.759 4.879 4.120 0.000 0.000 0.289 3 V C 0.723 176.776 176.094 -0.068 0.000 1.053 3 V CA -0.227 62.019 62.300 -0.091 0.000 0.996 3 V CB 1.500 33.256 31.823 -0.111 0.000 0.995 3 V HN 0.627 nan 8.190 nan 0.000 0.476 4 T N 2.127 116.641 114.554 -0.066 0.000 2.901 4 T HA 0.728 5.078 4.350 0.000 0.000 0.293 4 T C -1.119 173.552 174.700 -0.047 0.000 1.084 4 T CA -0.787 61.284 62.100 -0.050 0.000 1.008 4 T CB 1.796 70.638 68.868 -0.043 0.000 1.170 4 T HN 0.464 nan 8.240 nan 0.000 0.509 5 L N 2.347 123.549 121.223 -0.035 0.000 2.345 5 L HA 0.698 5.038 4.340 0.000 0.000 0.274 5 L C 0.713 177.570 176.870 -0.022 0.000 0.999 5 L CA 0.529 55.352 54.840 -0.029 0.000 0.849 5 L CB 0.152 42.197 42.059 -0.024 0.000 1.220 5 L HN 1.450 nan 8.230 nan 0.000 0.422 6 A N 3.663 126.469 122.820 -0.022 0.000 2.826 6 A HA 0.081 4.401 4.320 0.000 0.000 0.274 6 A C 1.610 179.183 177.584 -0.018 0.000 1.443 6 A CA 1.452 53.479 52.037 -0.017 0.000 0.833 6 A CB -2.126 16.867 19.000 -0.011 0.000 1.023 6 A HN 2.442 nan 8.150 nan 0.000 0.600 7 G N -2.181 106.605 108.800 -0.023 0.000 2.279 7 G HA2 -0.221 3.739 3.960 0.000 0.000 0.223 7 G HA3 -0.221 3.739 3.960 0.000 0.000 0.223 7 G C -0.144 174.742 174.900 -0.023 0.000 1.015 7 G CA 0.473 45.560 45.100 -0.023 0.000 0.621 7 G HN 1.493 nan 8.290 nan 0.000 0.506 8 N N 3.058 121.746 118.700 -0.021 0.000 2.430 8 N HA 0.531 5.271 4.740 0.000 0.000 0.265 8 N C -2.655 172.840 175.510 -0.024 0.000 1.100 8 N CA -1.058 51.980 53.050 -0.020 0.000 0.961 8 N CB 1.222 39.699 38.487 -0.016 0.000 1.075 8 N HN 0.172 nan 8.380 nan 0.000 0.478 9 P HA 0.062 nan 4.420 nan 0.000 0.265 9 P C -0.523 176.761 177.300 -0.027 0.000 1.187 9 P CA 0.174 63.258 63.100 -0.028 0.000 0.766 9 P CB 0.430 32.116 31.700 -0.024 0.000 0.820 10 I N -2.223 118.328 120.570 -0.032 0.000 2.722 10 I HA 0.486 4.656 4.170 0.000 0.000 0.295 10 I C -0.683 175.415 176.117 -0.032 0.000 1.161 10 I CA -1.105 60.178 61.300 -0.030 0.000 1.032 10 I CB 2.722 40.702 38.000 -0.033 0.000 1.244 10 I HN 0.103 nan 8.210 nan 0.000 0.421 11 E N 4.461 124.646 120.200 -0.024 0.000 2.194 11 E HA 0.448 4.798 4.350 0.000 0.000 0.284 11 E C -1.068 175.519 176.600 -0.022 0.000 1.035 11 E CA -0.697 55.690 56.400 -0.021 0.000 0.836 11 E CB 2.432 32.124 29.700 -0.013 0.000 1.070 11 E HN 0.426 nan 8.360 nan 0.000 0.401 12 V N 2.886 122.783 119.914 -0.028 0.000 2.378 12 V HA 0.428 4.548 4.120 0.000 0.000 0.288 12 V C 0.570 176.660 176.094 -0.006 0.000 1.016 12 V CA -0.761 61.523 62.300 -0.027 0.000 0.840 12 V CB 1.588 33.375 31.823 -0.060 0.000 0.994 12 V HN 0.759 nan 8.190 nan 0.000 0.431 13 G N 2.403 111.211 108.800 0.013 0.000 2.462 13 G HA2 0.755 4.715 3.960 0.000 0.000 0.319 13 G HA3 0.755 4.715 3.960 0.000 0.000 0.319 13 G C 0.126 175.057 174.900 0.052 0.000 1.171 13 G CA -0.004 45.114 45.100 0.030 0.000 0.920 13 G HN 1.525 nan 8.290 nan 0.000 0.499 14 G N -1.004 107.836 108.800 0.067 0.000 2.663 14 G HA2 0.151 4.111 3.960 0.000 0.000 0.686 14 G HA3 0.151 4.111 3.960 0.000 0.000 0.686 14 G C -0.676 174.308 174.900 0.140 0.000 1.288 14 G CA -0.111 45.047 45.100 0.095 0.000 0.836 14 G HN 1.448 nan 8.290 nan 0.000 0.584 15 H N -0.267 118.837 119.070 0.057 0.000 2.594 15 H HA 0.629 5.185 4.556 0.000 0.000 0.304 15 H C -0.168 175.217 175.328 0.094 0.000 1.068 15 H CA -0.869 55.219 56.048 0.066 0.000 1.308 15 H CB 0.412 30.193 29.762 0.032 0.000 1.409 15 H HN 0.635 nan 8.280 nan 0.000 0.460 16 F N 7.528 127.206 119.950 -0.452 0.000 2.472 16 F HA 0.292 4.819 4.527 0.000 0.000 0.364 16 F C -2.140 173.300 175.800 -0.600 0.000 1.090 16 F CA -2.591 55.170 58.000 -0.399 0.000 1.188 16 F CB 0.535 39.387 39.000 -0.245 0.000 1.105 16 F HN 0.554 nan 8.300 nan 0.000 0.536 17 P HA -0.034 nan 4.420 nan 0.000 0.262 17 P C -1.080 175.926 177.300 -0.491 0.000 1.182 17 P CA 0.341 63.073 63.100 -0.613 0.000 0.761 17 P CB 0.440 31.828 31.700 -0.521 0.000 0.795 18 Q N 1.372 121.048 119.800 -0.206 0.000 2.297 18 Q HA 0.359 4.699 4.340 0.000 0.000 0.268 18 Q C -0.275 175.696 176.000 -0.048 0.000 1.045 18 Q CA -1.132 54.623 55.803 -0.080 0.000 0.861 18 Q CB 1.170 29.924 28.738 0.026 0.000 1.344 18 Q HN 0.133 nan 8.270 nan 0.000 0.452 19 V N 1.063 120.967 119.914 -0.017 0.000 2.720 19 V HA 0.160 4.280 4.120 0.000 0.000 0.307 19 V C 1.466 177.570 176.094 0.016 0.000 1.071 19 V CA 2.023 64.327 62.300 0.007 0.000 1.199 19 V CB 0.083 31.928 31.823 0.038 0.000 0.900 19 V HN 1.104 nan 8.190 nan 0.000 0.494 20 G N 3.288 112.098 108.800 0.016 0.000 2.268 20 G HA2 -0.205 3.755 3.960 0.000 0.000 0.240 20 G HA3 -0.205 3.755 3.960 0.000 0.000 0.240 20 G C 0.121 175.031 174.900 0.017 0.000 1.010 20 G CA 0.222 45.333 45.100 0.019 0.000 0.618 20 G HN 0.672 nan 8.290 nan 0.000 0.516 21 E N 0.050 120.257 120.200 0.013 0.000 2.349 21 E HA 0.589 4.939 4.350 0.000 0.000 0.262 21 E C 0.122 176.728 176.600 0.009 0.000 1.088 21 E CA -0.422 55.989 56.400 0.019 0.000 0.899 21 E CB 1.174 30.894 29.700 0.033 0.000 1.044 21 E HN 0.379 nan 8.360 nan 0.000 0.420 22 I N 1.855 122.436 120.570 0.018 0.000 2.354 22 I HA 0.167 4.338 4.170 0.000 0.000 0.292 22 I C -0.492 175.641 176.117 0.026 0.000 0.989 22 I CA -0.868 60.443 61.300 0.018 0.000 1.188 22 I CB 1.575 39.587 38.000 0.019 0.000 1.342 22 I HN 0.146 nan 8.210 nan 0.000 0.457 23 V N 6.452 126.385 119.914 0.031 0.000 2.432 23 V HA 0.134 4.254 4.120 0.000 0.000 0.271 23 V C 0.526 176.671 176.094 0.085 0.000 1.046 23 V CA -0.666 61.671 62.300 0.063 0.000 0.945 23 V CB 0.762 32.638 31.823 0.088 0.000 0.992 23 V HN 0.617 nan 8.190 nan 0.000 0.471 24 E N 3.470 123.731 120.200 0.101 0.000 2.408 24 E HA 0.025 4.376 4.350 0.000 0.000 0.259 24 E C 0.280 176.952 176.600 0.121 0.000 1.110 24 E CA -0.108 56.348 56.400 0.093 0.000 0.929 24 E CB 0.518 30.273 29.700 0.090 0.000 0.971 24 E HN 0.708 nan 8.360 nan 0.000 0.438 25 N N 1.220 119.945 118.700 0.042 0.000 2.454 25 N HA 0.092 4.832 4.740 0.000 0.000 0.254 25 N C -0.978 174.571 175.510 0.065 0.000 1.228 25 N CA -0.034 52.989 53.050 -0.045 0.000 0.900 25 N CB 0.264 38.721 38.487 -0.051 0.000 1.089 25 N HN 0.243 nan 8.380 nan 0.000 0.449 26 F N 1.473 121.444 119.950 0.035 0.000 2.613 26 F HA 0.632 5.159 4.527 0.000 0.000 0.310 26 F C -1.350 174.472 175.800 0.037 0.000 1.085 26 F CA -1.154 56.866 58.000 0.032 0.000 0.945 26 F CB 0.778 39.801 39.000 0.038 0.000 1.298 26 F HN 0.118 nan 8.300 nan 0.000 0.455 27 I N 3.549 124.298 120.570 0.298 0.000 2.406 27 I HA 0.534 4.704 4.170 0.000 0.000 0.290 27 I C -0.699 175.548 176.117 0.216 0.000 0.999 27 I CA -0.566 60.843 61.300 0.182 0.000 1.124 27 I CB 1.768 39.810 38.000 0.069 0.000 1.289 27 I HN 0.567 nan 8.210 nan 0.000 0.441 28 L N 5.690 127.044 121.223 0.218 0.000 2.183 28 L HA 0.680 5.020 4.340 0.000 0.000 0.253 28 L C -0.870 176.070 176.870 0.118 0.000 1.048 28 L CA -1.192 53.752 54.840 0.173 0.000 0.890 28 L CB 2.313 44.529 42.059 0.261 0.000 1.476 28 L HN 0.167 nan 8.230 nan 0.000 0.455 29 V N 0.095 120.085 119.914 0.126 0.000 2.459 29 V HA 0.551 4.671 4.120 0.000 0.000 0.295 29 V C 0.495 176.675 176.094 0.142 0.000 1.029 29 V CA -0.570 61.813 62.300 0.138 0.000 0.874 29 V CB 1.349 33.309 31.823 0.229 0.000 0.985 29 V HN 0.835 nan 8.190 nan 0.000 0.438 30 G N 2.339 111.200 108.800 0.102 0.000 2.580 30 G HA2 0.159 4.120 3.960 0.000 0.000 0.278 30 G HA3 0.159 4.120 3.960 0.000 0.000 0.278 30 G C 0.603 175.521 174.900 0.030 0.000 1.212 30 G CA -0.415 44.733 45.100 0.081 0.000 0.939 30 G HN 0.799 nan 8.290 nan 0.000 0.513 31 N N -0.055 118.653 118.700 0.015 0.000 2.348 31 N HA -0.143 4.597 4.740 0.000 0.000 0.185 31 N C 0.756 176.208 175.510 -0.096 0.000 1.019 31 N CA 1.132 54.156 53.050 -0.043 0.000 0.880 31 N CB 0.119 38.600 38.487 -0.010 0.000 0.965 31 N HN 0.618 nan 8.380 nan 0.000 0.437 32 D N 0.719 121.087 120.400 -0.052 0.000 2.395 32 D HA 0.050 4.690 4.640 0.000 0.000 0.226 32 D C 0.636 176.902 176.300 -0.057 0.000 1.146 32 D CA -0.211 53.753 54.000 -0.060 0.000 0.830 32 D CB -0.373 40.413 40.800 -0.023 0.000 0.958 32 D HN 0.167 nan 8.370 nan 0.000 0.501 33 L N -1.846 119.337 121.223 -0.067 0.000 4.696 33 L HA -0.240 4.100 4.340 0.000 0.000 0.425 33 L C 0.496 177.389 176.870 0.038 0.000 1.115 33 L CA 0.496 55.331 54.840 -0.008 0.000 0.996 33 L CB -1.952 40.088 42.059 -0.032 0.000 2.077 33 L HN 0.309 nan 8.230 nan 0.000 0.792 34 A N -0.220 122.615 122.820 0.025 0.000 2.304 34 A HA 0.537 4.857 4.320 0.000 0.000 0.301 34 A C 0.227 177.831 177.584 0.033 0.000 1.132 34 A CA -0.421 51.629 52.037 0.023 0.000 0.819 34 A CB 0.452 19.457 19.000 0.008 0.000 1.094 34 A HN 0.158 nan 8.150 nan 0.000 0.492 35 D N 0.791 121.203 120.400 0.020 0.000 2.424 35 D HA 0.358 4.998 4.640 0.000 0.000 0.244 35 D C -0.532 175.779 176.300 0.019 0.000 1.134 35 D CA 0.582 54.595 54.000 0.021 0.000 0.881 35 D CB 1.211 42.013 40.800 0.002 0.000 1.191 35 D HN 0.111 nan 8.370 nan 0.000 0.445 36 V N 1.879 121.823 119.914 0.051 0.000 2.443 36 V HA 0.559 4.679 4.120 0.000 0.000 0.293 36 V C 0.168 176.301 176.094 0.065 0.000 1.021 36 V CA -0.842 61.492 62.300 0.056 0.000 0.848 36 V CB 1.542 33.451 31.823 0.144 0.000 0.998 36 V HN 0.671 nan 8.190 nan 0.000 0.424 37 A N 3.460 126.267 122.820 -0.022 0.000 2.295 37 A HA 0.697 5.017 4.320 0.000 0.000 0.318 37 A C 0.756 178.276 177.584 -0.107 0.000 1.134 37 A CA -0.466 51.527 52.037 -0.073 0.000 0.827 37 A CB 1.013 19.958 19.000 -0.092 0.000 1.136 37 A HN 0.872 nan 8.150 nan 0.000 0.493 38 L N 1.179 122.182 121.223 -0.366 0.000 2.079 38 L HA -0.140 4.200 4.340 0.000 0.000 0.210 38 L C 1.320 178.151 176.870 -0.066 0.000 1.081 38 L CA 2.076 56.685 54.840 -0.385 0.000 0.752 38 L CB -0.547 40.936 42.059 -0.961 0.000 0.896 38 L HN 0.728 nan 8.230 nan 0.000 0.433 39 N N -0.041 118.584 118.700 -0.124 0.000 2.571 39 N HA -0.103 4.637 4.740 0.000 0.000 0.189 39 N C 0.869 176.319 175.510 -0.101 0.000 1.154 39 N CA 0.680 53.687 53.050 -0.073 0.000 0.907 39 N CB -0.331 38.110 38.487 -0.078 0.000 0.977 39 N HN 0.435 nan 8.380 nan 0.000 0.449 40 D N -0.562 119.721 120.400 -0.194 0.000 2.371 40 D HA -0.030 4.610 4.640 0.000 0.000 0.221 40 D C -0.032 175.914 176.300 -0.589 0.000 0.986 40 D CA 0.516 54.268 54.000 -0.414 0.000 0.899 40 D CB -0.065 40.388 40.800 -0.579 0.000 0.902 40 D HN 0.273 nan 8.370 nan 0.000 0.530 41 F N 0.467 120.381 119.950 -0.059 0.000 2.893 41 F HA 0.433 4.960 4.527 0.000 0.000 0.340 41 F C 0.820 176.596 175.800 -0.040 0.000 1.300 41 F CA -0.972 57.004 58.000 -0.041 0.000 1.227 41 F CB -0.140 38.839 39.000 -0.036 0.000 1.044 41 F HN -0.248 nan 8.300 nan 0.000 0.512 42 A N -0.347 122.499 122.820 0.044 0.000 2.555 42 A HA 0.269 4.589 4.320 0.000 0.000 0.233 42 A C 1.482 179.090 177.584 0.040 0.000 1.060 42 A CA 0.677 52.730 52.037 0.026 0.000 0.759 42 A CB -0.152 18.841 19.000 -0.011 0.000 0.995 42 A HN 0.611 nan 8.150 nan 0.000 0.506 43 S N -0.395 115.323 115.700 0.030 0.000 3.473 43 S HA -0.163 4.307 4.470 0.000 0.000 0.339 43 S C 0.127 174.749 174.600 0.037 0.000 1.148 43 S CA 1.948 60.164 58.200 0.027 0.000 0.969 43 S CB -1.331 61.879 63.200 0.017 0.000 0.936 43 S HN 0.828 nan 8.310 nan 0.000 0.530 44 K N -0.093 120.340 120.400 0.055 0.000 2.375 44 K HA 0.528 4.848 4.320 0.000 0.000 0.249 44 K C -0.144 176.477 176.600 0.035 0.000 0.942 44 K CA -1.004 55.316 56.287 0.055 0.000 0.806 44 K CB 1.227 33.787 32.500 0.100 0.000 1.227 44 K HN 0.005 nan 8.250 nan 0.000 0.430 45 R N 1.648 122.158 120.500 0.016 0.000 2.490 45 R HA 0.187 4.527 4.340 0.000 0.000 0.280 45 R C -0.772 175.517 176.300 -0.017 0.000 1.077 45 R CA -0.109 55.995 56.100 0.007 0.000 1.065 45 R CB 0.500 30.804 30.300 0.007 0.000 1.003 45 R HN 0.261 nan 8.270 nan 0.000 0.470 46 K N 0.775 121.166 120.400 -0.015 0.000 2.316 46 K HA 0.491 4.811 4.320 0.000 0.000 0.251 46 K C -1.265 175.337 176.600 0.003 0.000 0.934 46 K CA -0.648 55.611 56.287 -0.045 0.000 0.802 46 K CB 2.303 34.773 32.500 -0.052 0.000 1.171 46 K HN 0.149 nan 8.250 nan 0.000 0.426 47 V N 4.155 124.069 119.914 0.001 0.000 2.350 47 V HA 0.330 4.450 4.120 0.000 0.000 0.285 47 V C -0.847 175.301 176.094 0.091 0.000 1.014 47 V CA -0.798 61.547 62.300 0.076 0.000 0.831 47 V CB 0.861 32.737 31.823 0.088 0.000 1.000 47 V HN 0.573 nan 8.190 nan 0.000 0.433 48 L N 4.715 125.999 121.223 0.102 0.000 2.268 48 L HA 0.481 4.821 4.340 0.000 0.000 0.289 48 L C 0.206 177.130 176.870 0.089 0.000 1.064 48 L CA -0.191 54.706 54.840 0.096 0.000 0.824 48 L CB 0.502 42.605 42.059 0.073 0.000 1.202 48 L HN 0.479 nan 8.230 nan 0.000 0.433 49 N N 4.807 123.579 118.700 0.121 0.000 2.527 49 N HA 0.400 5.140 4.740 0.000 0.000 0.236 49 N C -0.687 174.758 175.510 -0.109 0.000 0.999 49 N CA -0.258 52.817 53.050 0.043 0.000 0.935 49 N CB 0.684 39.359 38.487 0.313 0.000 1.132 49 N HN 0.441 nan 8.380 nan 0.000 0.511 50 I N 3.635 124.035 120.570 -0.283 0.000 2.331 50 I HA 0.354 4.524 4.170 0.000 0.000 0.292 50 I C -0.476 175.396 176.117 -0.408 0.000 0.998 50 I CA -0.485 60.688 61.300 -0.212 0.000 1.267 50 I CB 0.442 38.367 38.000 -0.126 0.000 1.386 50 I HN 0.206 nan 8.210 nan 0.000 0.476 51 F N 6.359 126.265 119.950 -0.074 0.000 2.563 51 F HA 0.427 4.954 4.527 0.000 0.000 0.316 51 F C -1.850 173.889 175.800 -0.102 0.000 1.076 51 F CA -2.062 55.888 58.000 -0.083 0.000 0.921 51 F CB 1.184 40.115 39.000 -0.115 0.000 1.209 51 F HN 0.222 nan 8.300 nan 0.000 0.462 52 P HA -0.082 nan 4.420 nan 0.000 0.216 52 P C -0.218 177.100 177.300 0.031 0.000 1.153 52 P CA 1.236 64.351 63.100 0.026 0.000 0.848 52 P CB 0.350 32.062 31.700 0.020 0.000 0.787 53 S N -1.627 114.099 115.700 0.043 0.000 2.535 53 S HA 0.395 4.865 4.470 0.000 0.000 0.272 53 S C -0.256 174.257 174.600 -0.145 0.000 1.149 53 S CA -0.729 57.453 58.200 -0.030 0.000 0.888 53 S CB 0.352 63.544 63.200 -0.013 0.000 1.110 53 S HN 0.024 nan 8.310 nan 0.000 0.463 54 I N 0.632 121.016 120.570 -0.310 0.000 3.877 54 I HA 0.579 4.749 4.170 0.000 0.000 0.332 54 I C 0.176 176.161 176.117 -0.220 0.000 1.525 54 I CA -0.129 60.800 61.300 -0.618 0.000 1.146 54 I CB 0.321 37.414 38.000 -1.513 0.000 1.137 54 I HN 0.417 nan 8.210 nan 0.000 0.424 55 D N 1.433 121.782 120.400 -0.085 0.000 2.804 55 D HA 0.064 4.704 4.640 0.000 0.000 0.308 55 D C 1.511 177.821 176.300 0.016 0.000 1.371 55 D CA 0.387 54.389 54.000 0.003 0.000 0.823 55 D CB 0.470 41.272 40.800 0.003 0.000 1.126 55 D HN 0.334 nan 8.370 nan 0.000 0.467 56 T N -3.582 110.983 114.554 0.019 0.000 3.160 56 T HA 0.367 4.717 4.350 0.000 0.000 0.257 56 T C 1.452 176.172 174.700 0.034 0.000 1.147 56 T CA 0.691 62.807 62.100 0.027 0.000 1.064 56 T CB 0.311 69.200 68.868 0.035 0.000 0.949 56 T HN 0.285 nan 8.240 nan 0.000 0.526 57 G N 1.411 110.236 108.800 0.042 0.000 3.597 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.256 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.256 57 G C -0.047 174.876 174.900 0.039 0.000 1.792 57 G CA -0.319 44.803 45.100 0.036 0.000 1.219 57 G HN 1.092 nan 8.290 nan 0.000 0.577 58 V N 1.583 121.517 119.914 0.034 0.000 2.509 58 V HA 0.355 4.475 4.120 0.000 0.000 0.297 58 V C 1.654 177.773 176.094 0.042 0.000 1.014 58 V CA -0.167 62.151 62.300 0.031 0.000 1.127 58 V CB -0.021 31.819 31.823 0.029 0.000 0.925 58 V HN 0.918 nan 8.190 nan 0.000 0.480 59 c N 4.733 123.350 118.600 0.028 0.000 2.705 59 c HA 0.577 5.147 4.570 0.000 0.000 0.382 59 c C 1.471 175.584 174.090 0.038 0.000 1.322 59 c CA 0.378 56.722 56.329 0.026 0.000 2.290 59 c CB 0.435 42.922 42.510 -0.038 0.000 2.650 59 c HN 1.173 nan 8.230 nan 0.000 0.695 60 A N 2.082 124.938 122.820 0.060 0.000 2.790 60 A HA 0.594 4.914 4.320 0.000 0.000 0.225 60 A C 1.124 178.740 177.584 0.053 0.000 1.904 60 A CA 1.203 53.291 52.037 0.085 0.000 0.878 60 A CB -0.402 18.691 19.000 0.155 0.000 1.774 60 A HN 1.076 nan 8.150 nan 0.000 0.714 61 T N -4.345 110.256 114.554 0.078 0.000 3.827 61 T HA -0.037 4.314 4.350 0.000 0.000 0.307 61 T C 1.778 176.532 174.700 0.090 0.000 0.930 61 T CA 0.815 62.950 62.100 0.057 0.000 1.171 61 T CB -1.160 67.738 68.868 0.051 0.000 1.092 61 T HN 1.042 nan 8.240 nan 0.000 0.489 62 S N 1.961 117.748 115.700 0.145 0.000 2.402 62 S HA -0.026 4.444 4.470 0.000 0.000 0.229 62 S C 1.960 176.704 174.600 0.240 0.000 1.021 62 S CA 1.017 59.348 58.200 0.218 0.000 0.974 62 S CB -0.951 62.424 63.200 0.291 0.000 0.800 62 S HN 0.300 nan 8.310 nan 0.000 0.484 63 V N 2.317 122.389 119.914 0.264 0.000 2.295 63 V HA -0.127 3.993 4.120 0.000 0.000 0.246 63 V C 2.949 179.140 176.094 0.163 0.000 1.049 63 V CA 2.229 64.711 62.300 0.304 0.000 1.024 63 V CB -0.771 31.280 31.823 0.381 0.000 0.648 63 V HN 0.539 nan 8.190 nan 0.000 0.447 64 R N 0.261 120.799 120.500 0.063 0.000 2.075 64 R HA -0.179 4.161 4.340 0.000 0.000 0.232 64 R C 2.429 178.714 176.300 -0.025 0.000 1.126 64 R CA 1.817 57.900 56.100 -0.029 0.000 0.963 64 R CB -0.316 29.935 30.300 -0.082 0.000 0.858 64 R HN 0.449 nan 8.270 nan 0.000 0.435 65 K N -0.255 120.146 120.400 0.002 0.000 2.044 65 K HA -0.229 4.091 4.320 0.000 0.000 0.210 65 K C 1.919 178.494 176.600 -0.042 0.000 1.049 65 K CA 1.847 58.130 56.287 -0.007 0.000 0.927 65 K CB -0.336 32.186 32.500 0.036 0.000 0.713 65 K HN 0.179 nan 8.250 nan 0.000 0.443 66 F N 2.595 122.383 119.950 -0.271 0.000 2.075 66 F HA -0.217 4.310 4.527 0.000 0.000 0.297 66 F C 1.916 177.588 175.800 -0.213 0.000 1.113 66 F CA 1.701 59.456 58.000 -0.409 0.000 1.218 66 F CB -0.621 37.732 39.000 -1.078 0.000 0.984 66 F HN 0.132 nan 8.300 nan 0.000 0.472 67 N N 0.649 119.200 118.700 -0.249 0.000 2.094 67 N HA -0.226 4.514 4.740 0.000 0.000 0.191 67 N C 1.831 177.184 175.510 -0.262 0.000 1.023 67 N CA 1.868 54.764 53.050 -0.258 0.000 0.857 67 N CB -0.637 37.834 38.487 -0.027 0.000 1.013 67 N HN 0.565 nan 8.380 nan 0.000 0.426 68 Q N 0.442 120.132 119.800 -0.184 0.000 1.993 68 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 68 Q C 2.036 177.936 176.000 -0.167 0.000 0.984 68 Q CA 1.019 56.736 55.803 -0.142 0.000 0.837 68 Q CB -0.162 28.518 28.738 -0.096 0.000 0.902 68 Q HN 0.367 nan 8.270 nan 0.000 0.423 69 Q N 0.095 119.784 119.800 -0.184 0.000 2.096 69 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 69 Q C 2.092 177.957 176.000 -0.225 0.000 0.982 69 Q CA 1.592 57.296 55.803 -0.164 0.000 0.850 69 Q CB -0.363 28.305 28.738 -0.118 0.000 0.901 69 Q HN 0.393 nan 8.270 nan 0.000 0.422 70 A N 0.977 123.549 122.820 -0.415 0.000 1.855 70 A HA -0.058 4.262 4.320 0.000 0.000 0.215 70 A C 2.294 179.731 177.584 -0.244 0.000 1.191 70 A CA 1.877 53.660 52.037 -0.424 0.000 0.613 70 A CB -0.713 17.801 19.000 -0.810 0.000 0.829 70 A HN 0.371 nan 8.150 nan 0.000 0.442 71 A N -0.552 122.135 122.820 -0.222 0.000 2.121 71 A HA -0.084 4.237 4.320 0.000 0.000 0.218 71 A C 1.946 179.473 177.584 -0.095 0.000 1.154 71 A CA 1.565 53.522 52.037 -0.134 0.000 0.679 71 A CB -0.365 18.569 19.000 -0.111 0.000 0.795 71 A HN 0.554 nan 8.150 nan 0.000 0.458 72 K N -0.575 119.764 120.400 -0.101 0.000 2.418 72 K HA 0.210 4.530 4.320 0.000 0.000 0.195 72 K C 0.096 176.662 176.600 -0.056 0.000 1.035 72 K CA -0.129 56.116 56.287 -0.069 0.000 1.003 72 K CB -0.125 32.335 32.500 -0.066 0.000 0.793 72 K HN 0.435 nan 8.250 nan 0.000 0.494 73 L N 1.732 122.916 121.223 -0.066 0.000 2.472 73 L HA 0.010 4.350 4.340 0.000 0.000 0.260 73 L C 0.645 177.496 176.870 -0.032 0.000 1.209 73 L CA -0.382 54.430 54.840 -0.046 0.000 0.817 73 L CB 0.593 42.623 42.059 -0.049 0.000 1.106 73 L HN 0.118 nan 8.230 nan 0.000 0.479 74 S N 0.874 116.562 115.700 -0.020 0.000 2.516 74 S HA 0.029 4.499 4.470 0.000 0.000 0.282 74 S C 0.414 175.009 174.600 -0.008 0.000 1.286 74 S CA -0.495 57.698 58.200 -0.012 0.000 1.066 74 S CB 0.307 63.504 63.200 -0.006 0.000 0.884 74 S HN 0.744 nan 8.310 nan 0.000 0.491 75 N N 1.154 119.853 118.700 -0.003 0.000 2.669 75 N HA -0.200 4.540 4.740 0.000 0.000 0.266 75 N C -0.450 175.061 175.510 0.001 0.000 1.024 75 N CA 1.297 54.350 53.050 0.006 0.000 0.766 75 N CB -1.311 37.183 38.487 0.011 0.000 0.898 75 N HN 1.133 nan 8.380 nan 0.000 0.548 76 T N -1.184 113.363 114.554 -0.012 0.000 2.933 76 T HA 0.650 5.000 4.350 0.000 0.000 0.305 76 T C -0.078 174.591 174.700 -0.053 0.000 1.092 76 T CA -0.852 61.230 62.100 -0.030 0.000 1.008 76 T CB 1.339 70.183 68.868 -0.041 0.000 1.102 76 T HN 0.497 nan 8.240 nan 0.000 0.469 77 I N -0.303 120.211 120.570 -0.094 0.000 2.465 77 I HA 0.827 4.997 4.170 0.000 0.000 0.291 77 I C -1.056 174.958 176.117 -0.171 0.000 1.014 77 I CA -1.417 59.785 61.300 -0.163 0.000 1.093 77 I CB 2.216 40.009 38.000 -0.344 0.000 1.267 77 I HN 0.441 nan 8.210 nan 0.000 0.431 78 V N 6.950 126.786 119.914 -0.131 0.000 2.350 78 V HA 0.408 4.528 4.120 0.000 0.000 0.276 78 V C 0.046 176.115 176.094 -0.042 0.000 1.028 78 V CA -0.404 61.854 62.300 -0.069 0.000 0.860 78 V CB 1.131 32.917 31.823 -0.061 0.000 0.990 78 V HN 0.571 nan 8.190 nan 0.000 0.453 79 L N 4.803 126.019 121.223 -0.012 0.000 2.276 79 L HA 0.436 4.776 4.340 0.000 0.000 0.286 79 L C -0.413 176.542 176.870 0.142 0.000 1.024 79 L CA -0.246 54.614 54.840 0.033 0.000 0.826 79 L CB 1.318 43.381 42.059 0.007 0.000 1.211 79 L HN 0.590 nan 8.230 nan 0.000 0.422 80 C N 5.219 124.633 119.300 0.189 0.000 2.373 80 C HA 0.488 4.948 4.460 0.000 0.000 0.354 80 C C 0.535 175.635 174.990 0.184 0.000 1.249 80 C CA -0.561 58.625 59.018 0.281 0.000 1.784 80 C CB -0.755 27.158 27.740 0.288 0.000 2.408 80 C HN 0.542 nan 8.230 nan 0.000 0.542 81 I N 4.197 124.882 120.570 0.192 0.000 2.404 81 I HA 0.600 4.770 4.170 0.000 0.000 0.293 81 I C 0.307 176.485 176.117 0.101 0.000 0.992 81 I CA 0.489 61.858 61.300 0.114 0.000 1.149 81 I CB 1.508 39.536 38.000 0.048 0.000 1.315 81 I HN 0.806 nan 8.210 nan 0.000 0.446 82 S N 3.645 119.384 115.700 0.066 0.000 2.611 82 S HA 0.613 5.083 4.470 0.000 0.000 0.268 82 S C -0.031 174.627 174.600 0.097 0.000 1.156 82 S CA -0.289 57.936 58.200 0.042 0.000 0.817 82 S CB 1.523 64.729 63.200 0.010 0.000 1.122 82 S HN 0.644 nan 8.310 nan 0.000 0.466 83 A N 0.180 123.070 122.820 0.117 0.000 2.251 83 A HA 0.255 4.576 4.320 0.000 0.000 0.209 83 A C 0.387 178.103 177.584 0.220 0.000 1.187 83 A CA 0.054 52.251 52.037 0.266 0.000 0.823 83 A CB -0.765 18.425 19.000 0.316 0.000 0.846 83 A HN 0.773 nan 8.150 nan 0.000 0.486 84 D N 0.404 120.875 120.400 0.117 0.000 2.449 84 D HA 0.158 4.798 4.640 0.000 0.000 0.236 84 D C 0.159 176.519 176.300 0.099 0.000 1.149 84 D CA 0.398 54.447 54.000 0.081 0.000 0.878 84 D CB 0.795 41.604 40.800 0.015 0.000 1.198 84 D HN 0.217 nan 8.370 nan 0.000 0.446 85 L N 2.719 123.981 121.223 0.065 0.000 2.464 85 L HA 0.048 4.388 4.340 0.000 0.000 0.264 85 L C -1.167 175.696 176.870 -0.012 0.000 1.199 85 L CA -1.497 53.330 54.840 -0.021 0.000 0.818 85 L CB 0.208 42.270 42.059 0.007 0.000 1.102 85 L HN 0.129 nan 8.230 nan 0.000 0.473 86 P HA -0.205 nan 4.420 nan 0.000 0.217 86 P C 1.307 178.483 177.300 -0.207 0.000 1.151 86 P CA 1.610 64.593 63.100 -0.195 0.000 0.849 86 P CB 0.092 31.587 31.700 -0.341 0.000 0.787 87 F N -0.247 119.662 119.950 -0.069 0.000 2.095 87 F HA -0.194 4.333 4.527 0.000 0.000 0.298 87 F C 2.468 178.256 175.800 -0.019 0.000 1.104 87 F CA 1.505 59.479 58.000 -0.043 0.000 1.232 87 F CB -1.516 37.446 39.000 -0.064 0.000 0.987 87 F HN -0.093 nan 8.300 nan 0.000 0.475 88 A N -0.444 122.479 122.820 0.172 0.000 1.930 88 A HA -0.138 4.182 4.320 0.000 0.000 0.215 88 A C 2.127 179.755 177.584 0.073 0.000 1.176 88 A CA 1.006 53.104 52.037 0.101 0.000 0.632 88 A CB -0.678 18.364 19.000 0.071 0.000 0.819 88 A HN 0.436 nan 8.150 nan 0.000 0.445 89 Q N -0.407 119.422 119.800 0.048 0.000 2.170 89 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 89 Q C 2.216 178.275 176.000 0.098 0.000 0.976 89 Q CA 1.160 56.991 55.803 0.047 0.000 0.858 89 Q CB -0.394 28.359 28.738 0.025 0.000 0.907 89 Q HN 0.673 nan 8.270 nan 0.000 0.433 90 A N 1.144 124.002 122.820 0.063 0.000 2.125 90 A HA -0.153 4.167 4.320 0.000 0.000 0.219 90 A C 1.780 179.409 177.584 0.075 0.000 1.156 90 A CA 0.970 53.042 52.037 0.058 0.000 0.671 90 A CB -0.174 18.840 19.000 0.023 0.000 0.794 90 A HN 0.211 nan 8.150 nan 0.000 0.459 91 R N -2.239 118.318 120.500 0.095 0.000 2.312 91 R HA 0.153 4.493 4.340 0.000 0.000 0.205 91 R C -0.157 176.214 176.300 0.119 0.000 0.904 91 R CA -0.446 55.705 56.100 0.084 0.000 1.052 91 R CB -0.002 30.344 30.300 0.075 0.000 1.014 91 R HN 0.435 nan 8.270 nan 0.000 0.503 92 F N 2.136 122.069 119.950 -0.028 0.000 2.569 92 F HA -0.127 4.400 4.527 0.000 0.000 0.395 92 F C 1.263 177.036 175.800 -0.046 0.000 1.028 92 F CA -1.005 56.962 58.000 -0.055 0.000 1.158 92 F CB 0.355 39.307 39.000 -0.081 0.000 1.023 92 F HN 0.130 nan 8.300 nan 0.000 0.547 93 c N 3.217 121.570 118.600 -0.412 0.000 2.576 93 c HA 0.268 4.838 4.570 0.000 0.000 0.267 93 c C 2.341 176.001 174.090 -0.717 0.000 1.364 93 c CA 0.173 56.246 56.329 -0.426 0.000 1.723 93 c CB -1.399 40.978 42.510 -0.223 0.000 1.778 93 c HN 0.930 nan 8.230 nan 0.000 0.572 94 G N 0.340 108.131 108.800 -1.681 0.000 2.650 94 G HA2 0.377 4.337 3.960 0.000 0.000 0.214 94 G HA3 0.377 4.337 3.960 0.000 0.000 0.214 94 G C 0.961 175.478 174.900 -0.638 0.000 1.136 94 G CA 0.838 45.159 45.100 -1.299 0.000 0.789 94 G HN 0.904 nan 8.290 nan 0.000 0.536 95 A N -0.272 122.228 122.820 -0.533 0.000 2.897 95 A HA 0.497 4.817 4.320 0.000 0.000 0.230 95 A C 0.812 178.333 177.584 -0.105 0.000 0.896 95 A CA -0.159 51.781 52.037 -0.161 0.000 1.114 95 A CB 0.236 19.257 19.000 0.035 0.000 1.230 95 A HN 0.200 nan 8.150 nan 0.000 0.481 96 E N 0.267 120.379 120.200 -0.147 0.000 1.994 96 E HA -0.060 4.290 4.350 0.000 0.000 0.197 96 E C 1.784 178.353 176.600 -0.052 0.000 0.982 96 E CA 0.823 57.172 56.400 -0.084 0.000 0.855 96 E CB -0.121 29.522 29.700 -0.094 0.000 0.806 96 E HN 0.506 nan 8.360 nan 0.000 0.495 97 G N 1.236 110.002 108.800 -0.056 0.000 3.028 97 G HA2 0.000 3.960 3.960 0.000 0.000 0.205 97 G HA3 0.000 3.960 3.960 0.000 0.000 0.205 97 G C 0.350 175.227 174.900 -0.038 0.000 1.182 97 G CA -0.000 45.076 45.100 -0.040 0.000 0.860 97 G HN 0.071 nan 8.290 nan 0.000 0.507 98 I N 0.636 121.180 120.570 -0.043 0.000 2.291 98 I HA 0.167 4.337 4.170 0.000 0.000 0.290 98 I C 1.332 177.436 176.117 -0.021 0.000 1.050 98 I CA -0.677 60.598 61.300 -0.041 0.000 1.245 98 I CB 1.610 39.577 38.000 -0.055 0.000 1.405 98 I HN 0.013 nan 8.210 nan 0.000 0.478 99 E N 5.293 125.482 120.200 -0.018 0.000 2.013 99 E HA -0.236 4.114 4.350 0.000 0.000 0.202 99 E C 1.159 177.762 176.600 0.006 0.000 1.018 99 E CA 1.923 58.321 56.400 -0.003 0.000 0.834 99 E CB 0.062 29.759 29.700 -0.004 0.000 0.770 99 E HN 0.532 nan 8.360 nan 0.000 0.459 100 N N 0.388 119.083 118.700 -0.009 0.000 2.471 100 N HA 0.103 4.843 4.740 0.000 0.000 0.205 100 N C -1.036 174.458 175.510 -0.026 0.000 1.251 100 N CA 0.774 53.818 53.050 -0.011 0.000 0.843 100 N CB 0.335 38.805 38.487 -0.028 0.000 1.044 100 N HN 0.151 nan 8.380 nan 0.000 0.461 101 A N 0.724 123.539 122.820 -0.008 0.000 2.311 101 A HA 0.561 4.881 4.320 0.000 0.000 0.306 101 A C -0.156 177.455 177.584 0.045 0.000 1.189 101 A CA -0.638 51.403 52.037 0.006 0.000 0.791 101 A CB 1.680 20.680 19.000 0.001 0.000 1.172 101 A HN -0.133 nan 8.150 nan 0.000 0.481 102 K N 1.197 121.632 120.400 0.058 0.000 2.385 102 K HA 0.670 4.990 4.320 0.000 0.000 0.248 102 K C -0.536 176.137 176.600 0.122 0.000 0.955 102 K CA -0.413 55.931 56.287 0.095 0.000 0.816 102 K CB 2.086 34.655 32.500 0.115 0.000 1.250 102 K HN 0.798 nan 8.250 nan 0.000 0.434 103 T N -1.866 112.768 114.554 0.133 0.000 2.824 103 T HA 0.669 5.019 4.350 0.000 0.000 0.280 103 T C 0.128 174.899 174.700 0.119 0.000 0.995 103 T CA -0.773 61.403 62.100 0.126 0.000 1.009 103 T CB 0.908 69.848 68.868 0.119 0.000 0.955 103 T HN 0.305 nan 8.240 nan 0.000 0.452 104 V N -0.225 119.765 119.914 0.127 0.000 2.789 104 V HA 0.845 4.965 4.120 0.000 0.000 0.311 104 V C -0.059 176.124 176.094 0.149 0.000 1.073 104 V CA -0.959 61.431 62.300 0.151 0.000 0.921 104 V CB 1.505 33.447 31.823 0.199 0.000 1.009 104 V HN 1.017 nan 8.190 nan 0.000 0.426 105 S N 1.716 117.523 115.700 0.179 0.000 2.525 105 S HA 0.562 5.032 4.470 0.000 0.000 0.290 105 S C 0.998 175.733 174.600 0.226 0.000 1.152 105 S CA 0.238 58.576 58.200 0.229 0.000 1.072 105 S CB 1.608 65.003 63.200 0.324 0.000 1.027 105 S HN 1.361 nan 8.310 nan 0.000 0.500 106 T N 2.081 116.780 114.554 0.241 0.000 3.122 106 T HA 0.085 4.435 4.350 0.000 0.000 0.250 106 T C 1.415 176.165 174.700 0.083 0.000 1.067 106 T CA 0.051 62.269 62.100 0.197 0.000 0.966 106 T CB -0.765 68.345 68.868 0.403 0.000 1.002 106 T HN 0.711 nan 8.240 nan 0.000 0.542 107 F N 3.126 123.093 119.950 0.027 0.000 2.225 107 F HA -0.063 4.464 4.527 0.000 0.000 0.302 107 F C 1.654 177.236 175.800 -0.363 0.000 1.068 107 F CA 0.930 58.862 58.000 -0.113 0.000 1.327 107 F CB -0.438 38.582 39.000 0.033 0.000 1.043 107 F HN 0.269 nan 8.300 nan 0.000 0.506 108 R N 0.066 119.960 120.500 -1.010 0.000 2.662 108 R HA 0.292 4.632 4.340 0.000 0.000 0.396 108 R C -0.294 175.724 176.300 -0.471 0.000 1.096 108 R CA -0.083 55.540 56.100 -0.795 0.000 1.081 108 R CB -0.530 29.210 30.300 -0.933 0.000 1.382 108 R HN 0.209 nan 8.270 nan 0.000 0.580 109 N N 0.464 118.919 118.700 -0.408 0.000 2.620 109 N HA 0.057 4.797 4.740 0.000 0.000 0.277 109 N C -0.208 175.213 175.510 -0.148 0.000 1.726 109 N CA -0.244 52.683 53.050 -0.205 0.000 0.840 109 N CB 0.106 38.532 38.487 -0.101 0.000 1.379 109 N HN 0.160 nan 8.380 nan 0.000 0.506 110 H N -0.090 118.847 119.070 -0.222 0.000 2.518 110 H HA 0.102 4.658 4.556 0.000 0.000 0.289 110 H C 1.712 176.797 175.328 -0.404 0.000 1.051 110 H CA 1.116 56.851 56.048 -0.522 0.000 1.280 110 H CB 0.124 29.622 29.762 -0.441 0.000 1.380 110 H HN 0.514 nan 8.280 nan 0.000 0.566 111 A N 0.748 123.525 122.820 -0.073 0.000 2.019 111 A HA -0.113 4.207 4.320 0.000 0.000 0.219 111 A C 2.416 180.003 177.584 0.004 0.000 1.164 111 A CA 0.869 52.888 52.037 -0.031 0.000 0.644 111 A CB -0.592 18.397 19.000 -0.017 0.000 0.805 111 A HN 0.306 nan 8.150 nan 0.000 0.449 112 L N -0.245 120.989 121.223 0.019 0.000 2.131 112 L HA -0.171 4.169 4.340 0.000 0.000 0.210 112 L C 2.206 179.140 176.870 0.106 0.000 1.092 112 L CA 2.042 56.899 54.840 0.028 0.000 0.759 112 L CB -0.825 41.215 42.059 -0.032 0.000 0.903 112 L HN 0.597 nan 8.230 nan 0.000 0.435 113 H N -2.212 116.848 119.070 -0.016 0.000 2.319 113 H HA -0.185 4.371 4.556 0.000 0.000 0.297 113 H C 2.363 177.686 175.328 -0.008 0.000 1.097 113 H CA 1.321 57.360 56.048 -0.014 0.000 1.285 113 H CB -0.117 29.644 29.762 -0.001 0.000 1.368 113 H HN 0.393 nan 8.280 nan 0.000 0.495 114 S N 0.294 116.076 115.700 0.136 0.000 2.387 114 S HA -0.154 4.316 4.470 0.000 0.000 0.226 114 S C 2.045 176.686 174.600 0.068 0.000 1.026 114 S CA 0.935 59.185 58.200 0.083 0.000 0.972 114 S CB -0.049 63.185 63.200 0.057 0.000 0.814 114 S HN 0.404 nan 8.310 nan 0.000 0.477 115 Q N -0.001 119.830 119.800 0.052 0.000 2.181 115 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 115 Q C 1.477 177.488 176.000 0.017 0.000 0.980 115 Q CA 1.118 56.945 55.803 0.039 0.000 0.862 115 Q CB -0.156 28.599 28.738 0.028 0.000 0.905 115 Q HN 0.506 nan 8.270 nan 0.000 0.429 116 L N -0.996 120.223 121.223 -0.007 0.000 2.667 116 L HA 0.237 4.577 4.340 0.000 0.000 0.232 116 L C 0.850 177.736 176.870 0.027 0.000 1.138 116 L CA 0.071 54.879 54.840 -0.054 0.000 0.921 116 L CB 0.270 42.265 42.059 -0.108 0.000 1.180 116 L HN 0.312 nan 8.230 nan 0.000 0.487 117 G N 1.284 110.130 108.800 0.076 0.000 2.221 117 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 117 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 117 G C 0.545 175.532 174.900 0.146 0.000 1.041 117 G CA 0.506 45.689 45.100 0.138 0.000 0.807 117 G HN 0.395 nan 8.290 nan 0.000 0.502 118 V N -2.645 117.320 119.914 0.085 0.000 3.070 118 V HA 0.475 4.595 4.120 0.000 0.000 0.345 118 V C 0.229 176.315 176.094 -0.013 0.000 1.403 118 V CA 0.162 62.469 62.300 0.012 0.000 1.155 118 V CB 0.917 32.732 31.823 -0.014 0.000 1.140 118 V HN 0.229 nan 8.190 nan 0.000 0.505 119 D N 1.950 122.375 120.400 0.042 0.000 2.374 119 D HA 0.281 4.921 4.640 0.000 0.000 0.240 119 D C 0.206 176.525 176.300 0.031 0.000 1.229 119 D CA -0.197 53.849 54.000 0.076 0.000 0.895 119 D CB 0.310 41.173 40.800 0.104 0.000 1.046 119 D HN 0.512 nan 8.370 nan 0.000 0.498 120 I N 3.708 124.287 120.570 0.014 0.000 2.517 120 I HA -0.018 4.152 4.170 0.000 0.000 0.285 120 I C 1.392 177.512 176.117 0.005 0.000 1.106 120 I CA 0.304 61.602 61.300 -0.005 0.000 1.402 120 I CB 0.851 38.840 38.000 -0.018 0.000 1.399 120 I HN 0.441 nan 8.210 nan 0.000 0.535 121 Q N 3.765 123.564 119.800 -0.002 0.000 2.217 121 Q HA 0.118 4.458 4.340 0.000 0.000 0.217 121 Q C 0.117 176.113 176.000 -0.006 0.000 0.844 121 Q CA 0.078 55.880 55.803 -0.002 0.000 0.957 121 Q CB 0.985 29.723 28.738 0.001 0.000 1.127 121 Q HN 0.854 nan 8.270 nan 0.000 0.503 122 T N -3.226 111.323 114.554 -0.009 0.000 2.896 122 T HA 0.739 5.089 4.350 0.000 0.000 0.297 122 T C 0.283 174.976 174.700 -0.011 0.000 1.108 122 T CA -0.170 61.924 62.100 -0.010 0.000 1.004 122 T CB 2.291 71.153 68.868 -0.011 0.000 1.159 122 T HN 0.303 nan 8.240 nan 0.000 0.499 123 G N 2.202 110.997 108.800 -0.009 0.000 2.796 123 G HA2 -0.054 3.906 3.960 0.000 0.000 0.571 123 G HA3 -0.054 3.906 3.960 0.000 0.000 0.571 123 G C -1.554 173.341 174.900 -0.007 0.000 1.370 123 G CA -0.260 44.834 45.100 -0.009 0.000 0.856 123 G HN 0.786 nan 8.290 nan 0.000 0.538 124 P HA -0.024 nan 4.420 nan 0.000 0.222 124 P C 1.731 179.029 177.300 -0.004 0.000 1.147 124 P CA 1.200 64.298 63.100 -0.004 0.000 0.790 124 P CB 0.032 31.731 31.700 -0.002 0.000 0.780 125 L N -1.009 120.210 121.223 -0.006 0.000 2.612 125 L HA 0.224 4.564 4.340 0.000 0.000 0.230 125 L C 1.233 178.098 176.870 -0.008 0.000 1.140 125 L CA -0.559 54.277 54.840 -0.007 0.000 0.896 125 L CB -0.639 41.414 42.059 -0.011 0.000 1.065 125 L HN -0.132 nan 8.230 nan 0.000 0.447 126 A N 0.289 123.104 122.820 -0.009 0.000 2.531 126 A HA 0.377 4.697 4.320 0.000 0.000 0.236 126 A C 1.439 179.015 177.584 -0.014 0.000 1.062 126 A CA 0.842 52.874 52.037 -0.009 0.000 0.760 126 A CB -0.085 18.909 19.000 -0.010 0.000 0.995 126 A HN 0.584 nan 8.150 nan 0.000 0.501 127 G N 0.592 109.385 108.800 -0.012 0.000 2.175 127 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 127 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 127 G C 0.018 174.930 174.900 0.019 0.000 0.982 127 G CA 0.368 45.437 45.100 -0.052 0.000 0.641 127 G HN 0.825 nan 8.290 nan 0.000 0.527 128 L N 0.918 122.161 121.223 0.033 0.000 2.304 128 L HA 0.720 5.060 4.340 0.000 0.000 0.268 128 L C 1.008 177.805 176.870 -0.122 0.000 1.010 128 L CA -0.552 54.284 54.840 -0.005 0.000 0.813 128 L CB 1.815 43.867 42.059 -0.012 0.000 1.315 128 L HN 0.269 nan 8.230 nan 0.000 0.445 129 T N -1.886 112.498 114.554 -0.284 0.000 2.817 129 T HA 0.242 4.592 4.350 0.000 0.000 0.293 129 T C 0.129 174.739 174.700 -0.150 0.000 0.964 129 T CA -0.538 61.371 62.100 -0.318 0.000 1.085 129 T CB 1.418 70.043 68.868 -0.405 0.000 0.921 129 T HN 0.466 nan 8.240 nan 0.000 0.502 130 S N 1.342 116.968 115.700 -0.123 0.000 2.579 130 S HA 0.242 4.712 4.470 0.000 0.000 0.275 130 S C 0.550 175.071 174.600 -0.131 0.000 1.345 130 S CA -0.745 57.388 58.200 -0.111 0.000 1.031 130 S CB 0.115 63.243 63.200 -0.120 0.000 0.892 130 S HN 0.787 nan 8.310 nan 0.000 0.529 131 R N 1.874 122.290 120.500 -0.139 0.000 2.421 131 R HA 0.489 4.829 4.340 0.000 0.000 0.305 131 R C -0.431 175.738 176.300 -0.219 0.000 1.039 131 R CA 0.789 56.775 56.100 -0.189 0.000 1.003 131 R CB -0.348 29.854 30.300 -0.162 0.000 0.959 131 R HN 0.654 nan 8.270 nan 0.000 0.427 132 A N 2.869 125.555 122.820 -0.222 0.000 2.610 132 A HA 0.651 4.972 4.320 0.000 0.000 0.291 132 A C -1.717 175.810 177.584 -0.096 0.000 1.086 132 A CA -0.726 51.238 52.037 -0.121 0.000 0.677 132 A CB 1.823 20.866 19.000 0.070 0.000 1.278 132 A HN 0.426 nan 8.150 nan 0.000 0.414 133 V N 1.404 121.321 119.914 0.006 0.000 2.569 133 V HA 0.510 4.630 4.120 0.000 0.000 0.301 133 V C -0.938 175.189 176.094 0.054 0.000 1.044 133 V CA -0.069 62.243 62.300 0.019 0.000 0.874 133 V CB 1.368 33.190 31.823 -0.003 0.000 1.002 133 V HN 0.686 nan 8.190 nan 0.000 0.424 134 I N 4.967 125.560 120.570 0.038 0.000 2.466 134 I HA 0.533 4.703 4.170 0.000 0.000 0.289 134 I C -0.668 175.475 176.117 0.043 0.000 1.026 134 I CA -0.935 60.346 61.300 -0.031 0.000 1.078 134 I CB 2.259 40.179 38.000 -0.133 0.000 1.249 134 I HN 0.258 nan 8.210 nan 0.000 0.429 135 V N 7.231 127.184 119.914 0.065 0.000 2.427 135 V HA 0.509 4.629 4.120 0.000 0.000 0.286 135 V C -0.035 176.094 176.094 0.058 0.000 1.034 135 V CA -0.460 61.903 62.300 0.104 0.000 0.893 135 V CB 1.704 33.632 31.823 0.176 0.000 0.982 135 V HN 0.473 nan 8.190 nan 0.000 0.452 136 L N 3.967 125.218 121.223 0.047 0.000 2.370 136 L HA 0.612 4.952 4.340 0.000 0.000 0.266 136 L C -0.320 176.568 176.870 0.030 0.000 1.002 136 L CA -0.907 53.952 54.840 0.032 0.000 0.818 136 L CB 2.197 44.274 42.059 0.030 0.000 1.325 136 L HN 0.739 nan 8.230 nan 0.000 0.418 137 D N 0.120 120.536 120.400 0.027 0.000 2.447 137 D HA 0.032 4.672 4.640 0.000 0.000 0.265 137 D C 0.775 177.088 176.300 0.021 0.000 1.250 137 D CA -0.531 53.483 54.000 0.024 0.000 1.046 137 D CB 0.417 41.231 40.800 0.023 0.000 1.095 137 D HN 0.572 nan 8.370 nan 0.000 0.555 138 E N -1.110 119.101 120.200 0.020 0.000 2.515 138 E HA -0.241 4.109 4.350 0.000 0.000 0.201 138 E C 0.964 177.575 176.600 0.018 0.000 1.071 138 E CA 0.728 57.141 56.400 0.021 0.000 0.880 138 E CB -0.387 29.325 29.700 0.020 0.000 0.828 138 E HN 0.713 nan 8.360 nan 0.000 0.540 139 Q N 0.534 120.343 119.800 0.016 0.000 2.194 139 Q HA 0.082 4.422 4.340 0.000 0.000 0.214 139 Q C -0.432 175.575 176.000 0.012 0.000 0.838 139 Q CA -0.101 55.709 55.803 0.012 0.000 0.972 139 Q CB 0.279 29.023 28.738 0.011 0.000 1.131 139 Q HN 0.044 nan 8.270 nan 0.000 0.498 140 N N 0.619 119.328 118.700 0.014 0.000 2.782 140 N HA -0.168 4.572 4.740 0.000 0.000 0.251 140 N C -1.435 174.085 175.510 0.017 0.000 1.101 140 N CA 0.945 54.005 53.050 0.016 0.000 0.764 140 N CB -1.688 36.806 38.487 0.011 0.000 1.122 140 N HN 0.336 nan 8.380 nan 0.000 0.561 141 N N -0.431 118.279 118.700 0.016 0.000 2.479 141 N HA 0.330 5.070 4.740 0.000 0.000 0.285 141 N C -0.110 175.408 175.510 0.013 0.000 1.075 141 N CA -0.436 52.622 53.050 0.014 0.000 0.967 141 N CB 1.219 39.715 38.487 0.016 0.000 1.137 141 N HN -0.080 nan 8.380 nan 0.000 0.472 142 V N 3.846 123.760 119.914 0.001 0.000 2.425 142 V HA -0.020 4.100 4.120 0.000 0.000 0.276 142 V C 1.308 177.415 176.094 0.021 0.000 1.017 142 V CA 0.351 62.645 62.300 -0.010 0.000 1.062 142 V CB -0.355 31.435 31.823 -0.055 0.000 0.997 142 V HN 0.654 nan 8.190 nan 0.000 0.476 143 L N 3.763 125.016 121.223 0.049 0.000 2.354 143 L HA 0.295 4.635 4.340 0.000 0.000 0.212 143 L C 0.712 177.674 176.870 0.154 0.000 1.091 143 L CA 0.504 55.393 54.840 0.082 0.000 0.828 143 L CB -0.080 42.028 42.059 0.081 0.000 0.973 143 L HN 0.817 nan 8.230 nan 0.000 0.461 144 H N -0.510 118.572 119.070 0.019 0.000 3.060 144 H HA 0.444 5.001 4.556 0.000 0.000 0.330 144 H C -1.338 174.005 175.328 0.024 0.000 1.305 144 H CA -0.842 55.223 56.048 0.029 0.000 1.209 144 H CB 1.552 31.343 29.762 0.048 0.000 1.913 144 H HN -0.047 nan 8.280 nan 0.000 0.534 145 S N 3.777 119.004 115.700 -0.789 0.000 2.543 145 S HA 0.444 4.914 4.470 0.000 0.000 0.274 145 S C -1.717 172.711 174.600 -0.287 0.000 1.149 145 S CA -0.973 56.964 58.200 -0.438 0.000 0.866 145 S CB 2.118 65.136 63.200 -0.302 0.000 1.111 145 S HN 0.833 nan 8.310 nan 0.000 0.457 146 Q N 1.638 121.457 119.800 0.030 0.000 2.268 146 Q HA 0.558 4.898 4.340 0.000 0.000 0.266 146 Q C -2.295 173.576 176.000 -0.214 0.000 1.006 146 Q CA -0.885 54.894 55.803 -0.041 0.000 0.824 146 Q CB 1.834 30.517 28.738 -0.091 0.000 1.306 146 Q HN 0.813 nan 8.270 nan 0.000 0.424 147 L N 5.200 126.030 121.223 -0.656 0.000 2.297 147 L HA 0.371 4.712 4.340 0.000 0.000 0.277 147 L C -1.116 175.491 176.870 -0.439 0.000 1.040 147 L CA -0.356 53.961 54.840 -0.872 0.000 0.867 147 L CB 1.237 42.493 42.059 -1.337 0.000 1.244 147 L HN 0.503 nan 8.230 nan 0.000 0.433 148 V N 5.476 125.201 119.914 -0.314 0.000 2.584 148 V HA -0.084 4.036 4.120 0.000 0.000 0.303 148 V C 1.478 177.452 176.094 -0.200 0.000 1.035 148 V CA 0.351 62.514 62.300 -0.228 0.000 1.172 148 V CB -0.190 31.510 31.823 -0.205 0.000 0.896 148 V HN 0.832 nan 8.190 nan 0.000 0.486 149 E N 2.443 122.545 120.200 -0.163 0.000 2.153 149 E HA -0.155 4.195 4.350 0.000 0.000 0.194 149 E C 0.751 177.286 176.600 -0.109 0.000 0.988 149 E CA 1.039 57.360 56.400 -0.132 0.000 0.811 149 E CB 0.274 29.911 29.700 -0.105 0.000 0.746 149 E HN 0.764 nan 8.360 nan 0.000 0.466 150 E N 0.260 120.398 120.200 -0.103 0.000 2.185 150 E HA 0.158 4.508 4.350 0.000 0.000 0.261 150 E C 0.393 176.944 176.600 -0.083 0.000 0.879 150 E CA -0.206 56.145 56.400 -0.081 0.000 0.756 150 E CB 0.737 30.397 29.700 -0.066 0.000 1.152 150 E HN -0.058 nan 8.360 nan 0.000 0.416 151 I N 3.274 123.802 120.570 -0.071 0.000 2.151 151 I HA -0.296 3.874 4.170 0.000 0.000 0.243 151 I C 1.324 177.420 176.117 -0.037 0.000 1.080 151 I CA 1.242 62.507 61.300 -0.058 0.000 1.339 151 I CB -0.041 37.934 38.000 -0.040 0.000 1.039 151 I HN 0.481 nan 8.210 nan 0.000 0.409 152 K N 1.232 121.616 120.400 -0.027 0.000 2.790 152 K HA 0.065 4.386 4.320 0.000 0.000 0.229 152 K C 0.085 176.671 176.600 -0.024 0.000 1.040 152 K CA 0.098 56.379 56.287 -0.011 0.000 1.211 152 K CB -0.223 32.273 32.500 -0.006 0.000 1.002 152 K HN 0.325 nan 8.250 nan 0.000 0.479 153 E N 1.600 121.771 120.200 -0.049 0.000 2.222 153 E HA 0.072 4.422 4.350 0.000 0.000 0.267 153 E C -1.226 175.308 176.600 -0.111 0.000 0.884 153 E CA -0.602 55.755 56.400 -0.072 0.000 0.764 153 E CB 1.361 31.010 29.700 -0.085 0.000 1.169 153 E HN 0.124 nan 8.360 nan 0.000 0.413 154 E N 4.815 124.941 120.200 -0.123 0.000 2.351 154 E HA 0.129 4.479 4.350 0.000 0.000 0.266 154 E C -2.093 174.276 176.600 -0.385 0.000 1.031 154 E CA -1.529 54.737 56.400 -0.222 0.000 0.911 154 E CB 0.569 30.177 29.700 -0.153 0.000 0.986 154 E HN 0.239 nan 8.360 nan 0.000 0.446 155 P HA -0.052 nan 4.420 nan 0.000 0.270 155 P C -0.508 176.400 177.300 -0.653 0.000 1.227 155 P CA -0.188 62.539 63.100 -0.621 0.000 0.788 155 P CB 0.433 31.707 31.700 -0.710 0.000 0.926 156 N N 0.922 119.412 118.700 -0.350 0.000 3.050 156 N HA 0.013 4.753 4.740 0.000 0.000 0.289 156 N C 0.710 176.138 175.510 -0.136 0.000 1.209 156 N CA 0.307 53.242 53.050 -0.193 0.000 1.154 156 N CB -0.728 37.723 38.487 -0.060 0.000 1.444 156 N HN 0.419 nan 8.380 nan 0.000 0.529 157 Y N 0.650 120.850 120.300 -0.166 0.000 2.128 157 Y HA -0.223 4.328 4.550 0.000 0.000 0.284 157 Y C 2.042 177.934 175.900 -0.012 0.000 1.154 157 Y CA 0.694 58.653 58.100 -0.236 0.000 1.149 157 Y CB 0.287 38.634 38.460 -0.187 0.000 0.976 157 Y HN 0.364 nan 8.280 nan 0.000 0.505 158 E N 0.355 120.655 120.200 0.167 0.000 2.070 158 E HA -0.284 4.066 4.350 0.000 0.000 0.197 158 E C 2.421 179.038 176.600 0.029 0.000 1.004 158 E CA 1.255 57.719 56.400 0.106 0.000 0.805 158 E CB -0.635 29.101 29.700 0.060 0.000 0.744 158 E HN 0.499 nan 8.360 nan 0.000 0.451 159 A N 1.372 124.162 122.820 -0.049 0.000 1.940 159 A HA -0.136 4.184 4.320 0.000 0.000 0.219 159 A C 2.410 179.762 177.584 -0.386 0.000 1.176 159 A CA 2.240 54.144 52.037 -0.222 0.000 0.631 159 A CB -0.527 18.315 19.000 -0.263 0.000 0.814 159 A HN 0.288 nan 8.150 nan 0.000 0.446 160 A N -0.440 122.282 122.820 -0.162 0.000 1.930 160 A HA 0.062 4.382 4.320 0.000 0.000 0.217 160 A C 2.140 179.807 177.584 0.137 0.000 1.175 160 A CA 1.363 53.437 52.037 0.061 0.000 0.627 160 A CB -0.471 18.734 19.000 0.341 0.000 0.815 160 A HN 0.472 nan 8.150 nan 0.000 0.443 161 L N -0.894 120.434 121.223 0.176 0.000 2.072 161 L HA -0.088 4.252 4.340 0.000 0.000 0.205 161 L C 3.050 179.947 176.870 0.046 0.000 1.079 161 L CA 0.844 55.761 54.840 0.128 0.000 0.752 161 L CB -0.619 41.526 42.059 0.143 0.000 0.906 161 L HN 0.394 nan 8.230 nan 0.000 0.436 162 A N -0.354 122.474 122.820 0.012 0.000 1.986 162 A HA -0.215 4.105 4.320 0.000 0.000 0.220 162 A C 2.395 179.970 177.584 -0.014 0.000 1.171 162 A CA 2.143 54.173 52.037 -0.011 0.000 0.640 162 A CB -0.847 18.132 19.000 -0.035 0.000 0.811 162 A HN 0.249 nan 8.150 nan 0.000 0.451 163 V N -0.627 119.273 119.914 -0.024 0.000 2.788 163 V HA -0.005 4.115 4.120 0.000 0.000 0.251 163 V C 2.112 178.220 176.094 0.024 0.000 1.068 163 V CA 1.327 63.628 62.300 0.001 0.000 1.090 163 V CB -0.259 31.572 31.823 0.013 0.000 0.710 163 V HN 0.567 nan 8.190 nan 0.000 0.467 164 L N 0.384 121.626 121.223 0.031 0.000 2.291 164 L HA 0.196 4.536 4.340 0.000 0.000 0.214 164 L C 1.331 178.209 176.870 0.015 0.000 1.120 164 L CA 0.740 55.597 54.840 0.028 0.000 0.799 164 L CB -0.399 41.677 42.059 0.030 0.000 0.925 164 L HN 0.448 nan 8.230 nan 0.000 0.446 165 A N 0.000 122.827 122.820 0.011 0.000 2.254 165 A HA 0.000 4.320 4.320 0.000 0.000 0.244 165 A CA 0.000 52.041 52.037 0.007 0.000 0.836 165 A CB 0.000 19.003 19.000 0.005 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486