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 2ja1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMYLINQNG WIEVICGSMF SGKSEELIRR VRRTQFAKQH AIVFKPCIDN DATA SEQUENCE RYSEEDVVSH NGLKVKAVPV SASKDIFEHI TEELDVIAID EVQFFDGDIV DATA SEQUENCE EVVQVLANRG YRVIVAGLDQ DFRGLPFGQV PQLMAIAEHV TKLQAVCSVC DATA SEQUENCE GSPASRTQRL IDGEPAAFDD PIILVGASES YEPRCRHCHA VPA 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 -1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 -1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 0 S N 0.073 115.763 115.700 -0.017 0.000 2.536 0 S HA 0.421 4.893 4.470 0.004 0.000 0.246 0 S C 1.017 175.600 174.600 -0.028 0.000 1.077 0 S CA -0.088 58.111 58.200 -0.002 0.000 1.091 0 S CB 0.641 63.850 63.200 0.015 0.000 1.148 0 S HN 0.314 nan 8.310 nan 0.000 0.447 1 M N 3.453 123.017 119.600 -0.059 0.000 2.147 1 M HA -0.143 4.339 4.480 0.004 0.000 0.253 1 M C -0.242 175.823 176.300 -0.391 0.000 1.075 1 M CA 2.211 57.357 55.300 -0.256 0.000 1.085 1 M CB -0.311 32.103 32.600 -0.309 0.000 1.305 1 M HN 0.706 nan 8.290 nan 0.000 0.409 2 Y N -1.761 118.543 120.300 0.006 0.000 2.509 2 Y HA 0.571 5.123 4.550 0.003 0.000 0.341 2 Y C -0.699 175.206 175.900 0.008 0.000 1.038 2 Y CA -1.416 56.690 58.100 0.009 0.000 1.089 2 Y CB 1.124 39.591 38.460 0.011 0.000 1.241 2 Y HN -0.098 nan 8.280 nan 0.000 0.468 3 L N 4.021 125.349 121.223 0.176 0.000 2.371 3 L HA 0.529 4.871 4.340 0.004 0.000 0.262 3 L C -1.188 175.741 176.870 0.097 0.000 1.054 3 L CA -0.004 54.896 54.840 0.100 0.000 0.924 3 L CB -0.293 41.801 42.059 0.059 0.000 1.295 3 L HN 0.524 nan 8.230 nan 0.000 0.441 4 I N 4.021 124.642 120.570 0.085 0.000 2.533 4 I HA 0.130 4.302 4.170 0.004 0.000 0.284 4 I C 0.078 176.225 176.117 0.051 0.000 1.109 4 I CA 0.272 61.608 61.300 0.060 0.000 1.412 4 I CB 0.387 38.411 38.000 0.041 0.000 1.396 4 I HN 0.647 nan 8.210 nan 0.000 0.543 5 N N 4.625 123.360 118.700 0.058 0.000 2.629 5 N HA 0.388 5.130 4.740 0.004 0.000 0.279 5 N C -1.224 174.335 175.510 0.083 0.000 1.344 5 N CA -0.784 52.302 53.050 0.061 0.000 0.789 5 N CB 1.528 40.049 38.487 0.056 0.000 1.508 5 N HN 0.423 nan 8.380 nan 0.000 0.516 6 Q N 0.611 120.470 119.800 0.098 0.000 2.271 6 Q HA 0.394 4.736 4.340 0.004 0.000 0.258 6 Q C -0.671 175.453 176.000 0.207 0.000 0.936 6 Q CA -0.444 55.427 55.803 0.113 0.000 0.909 6 Q CB 1.493 30.284 28.738 0.088 0.000 1.253 6 Q HN 0.489 nan 8.270 nan 0.000 0.440 7 N N 0.262 119.063 118.700 0.168 0.000 2.399 7 N HA 0.421 5.164 4.740 0.004 0.000 0.250 7 N C -0.231 175.364 175.510 0.141 0.000 1.272 7 N CA 0.450 53.612 53.050 0.186 0.000 0.928 7 N CB 0.623 39.121 38.487 0.019 0.000 1.158 7 N HN 0.762 nan 8.380 nan 0.000 0.463 8 G N 0.838 109.648 108.800 0.017 0.000 3.238 8 G HA2 0.032 3.994 3.960 0.004 0.000 0.684 8 G HA3 0.032 3.994 3.960 0.004 0.000 0.684 8 G C -1.309 173.728 174.900 0.229 0.000 1.156 8 G CA -0.375 44.724 45.100 -0.003 0.000 1.048 8 G HN 0.761 nan 8.290 nan 0.000 0.462 9 W N 1.132 122.477 121.300 0.074 0.000 2.937 9 W HA 0.790 5.456 4.660 0.010 0.000 0.360 9 W C -1.353 175.215 176.519 0.081 0.000 1.215 9 W CA -1.953 55.434 57.345 0.070 0.000 1.183 9 W CB 0.732 30.243 29.460 0.086 0.000 1.458 9 W HN 0.527 nan 8.180 nan 0.000 0.574 10 I N 2.000 122.804 120.570 0.389 0.000 2.406 10 I HA 0.343 4.515 4.170 0.004 0.000 0.290 10 I C -0.549 175.794 176.117 0.376 0.000 0.999 10 I CA -1.046 60.402 61.300 0.246 0.000 1.124 10 I CB 1.817 39.892 38.000 0.126 0.000 1.289 10 I HN 0.404 nan 8.210 nan 0.000 0.441 11 E N 5.361 125.744 120.200 0.304 0.000 2.158 11 E HA 0.502 4.854 4.350 0.004 0.000 0.271 11 E C -1.194 175.490 176.600 0.139 0.000 0.911 11 E CA -0.715 55.853 56.400 0.281 0.000 0.767 11 E CB 2.778 32.645 29.700 0.278 0.000 1.120 11 E HN 0.247 nan 8.360 nan 0.000 0.405 12 V N 4.793 124.775 119.914 0.113 0.000 2.427 12 V HA 0.374 4.497 4.120 0.004 0.000 0.286 12 V C -0.099 176.023 176.094 0.046 0.000 1.034 12 V CA -0.570 61.762 62.300 0.053 0.000 0.893 12 V CB 1.130 32.974 31.823 0.034 0.000 0.982 12 V HN 0.598 nan 8.190 nan 0.000 0.452 13 I N 5.477 126.058 120.570 0.019 0.000 2.355 13 I HA 0.560 4.732 4.170 0.004 0.000 0.288 13 I C 0.012 176.123 176.117 -0.010 0.000 0.999 13 I CA -0.255 61.052 61.300 0.011 0.000 1.163 13 I CB 1.198 39.203 38.000 0.008 0.000 1.316 13 I HN 0.809 nan 8.210 nan 0.000 0.454 14 C N 3.211 122.508 119.300 -0.004 0.000 3.213 14 C HA 1.084 5.546 4.460 0.004 0.000 0.319 14 C C 0.208 175.194 174.990 -0.006 0.000 1.386 14 C CA -0.362 58.646 59.018 -0.017 0.000 1.494 14 C CB 1.142 28.873 27.740 -0.014 0.000 1.905 14 C HN 1.111 nan 8.230 nan 0.000 0.456 15 G N 0.585 109.379 108.800 -0.010 0.000 2.369 15 G HA2 0.523 4.485 3.960 0.004 0.000 0.295 15 G HA3 0.523 4.485 3.960 0.004 0.000 0.295 15 G C -0.614 174.287 174.900 0.002 0.000 1.298 15 G CA 0.033 45.136 45.100 0.004 0.000 0.940 15 G HN 2.171 nan 8.290 nan 0.000 0.536 16 S N -0.437 115.276 115.700 0.022 0.000 2.617 16 S HA 0.594 5.066 4.470 0.004 0.000 0.259 16 S C 1.051 175.666 174.600 0.024 0.000 1.301 16 S CA -0.200 58.022 58.200 0.037 0.000 0.984 16 S CB 0.517 63.754 63.200 0.061 0.000 0.954 16 S HN 0.753 nan 8.310 nan 0.000 0.572 17 M N 0.942 120.554 119.600 0.020 0.000 2.250 17 M HA 0.120 4.602 4.480 0.004 0.000 0.337 17 M C -0.193 176.144 176.300 0.062 0.000 1.161 17 M CA 0.839 56.072 55.300 -0.112 0.000 1.088 17 M CB -0.852 31.646 32.600 -0.171 0.000 1.639 17 M HN 0.863 nan 8.290 nan 0.000 0.447 18 F N -1.096 118.892 119.950 0.064 0.000 2.871 18 F HA -0.338 4.189 4.527 0.001 0.000 0.326 18 F C 1.833 177.677 175.800 0.074 0.000 0.675 18 F CA 0.718 58.773 58.000 0.091 0.000 1.188 18 F CB -2.211 36.849 39.000 0.100 0.000 1.567 18 F HN 0.741 nan 8.300 nan 0.000 0.325 19 S N -0.213 115.584 115.700 0.162 0.000 2.481 19 S HA 0.382 4.854 4.470 0.004 0.000 0.231 19 S C 1.803 176.456 174.600 0.089 0.000 0.996 19 S CA 0.892 59.160 58.200 0.113 0.000 0.942 19 S CB 0.606 63.848 63.200 0.069 0.000 0.768 19 S HN 1.700 nan 8.310 nan 0.000 0.520 20 G N 1.217 110.067 108.800 0.084 0.000 2.143 20 G HA2 -0.198 3.764 3.960 0.004 0.000 0.175 20 G HA3 -0.198 3.764 3.960 0.004 0.000 0.175 20 G C 0.628 175.548 174.900 0.034 0.000 1.004 20 G CA 0.126 45.265 45.100 0.065 0.000 0.671 20 G HN 0.456 nan 8.290 nan 0.000 0.512 21 K N 0.482 120.890 120.400 0.014 0.000 2.044 21 K HA -0.087 4.235 4.320 0.004 0.000 0.210 21 K C 2.510 179.110 176.600 0.000 0.000 1.049 21 K CA 1.837 58.121 56.287 -0.004 0.000 0.927 21 K CB -0.256 32.224 32.500 -0.034 0.000 0.713 21 K HN 0.312 nan 8.250 nan 0.000 0.443 22 S N 0.849 116.552 115.700 0.005 0.000 2.414 22 S HA -0.127 4.345 4.470 0.004 0.000 0.227 22 S C 1.904 176.513 174.600 0.016 0.000 1.022 22 S CA 0.812 59.020 58.200 0.013 0.000 0.958 22 S CB -0.028 63.188 63.200 0.027 0.000 0.797 22 S HN 0.362 nan 8.310 nan 0.000 0.493 23 E N 1.176 121.389 120.200 0.022 0.000 2.097 23 E HA -0.267 4.085 4.350 0.004 0.000 0.196 23 E C 1.967 178.576 176.600 0.016 0.000 1.000 23 E CA 1.479 57.890 56.400 0.018 0.000 0.804 23 E CB -0.078 29.639 29.700 0.027 0.000 0.740 23 E HN 0.355 nan 8.360 nan 0.000 0.454 24 E N 0.602 120.812 120.200 0.017 0.000 2.076 24 E HA -0.112 4.240 4.350 0.004 0.000 0.190 24 E C 2.121 178.730 176.600 0.016 0.000 0.979 24 E CA 0.725 57.135 56.400 0.016 0.000 0.807 24 E CB -0.403 29.307 29.700 0.017 0.000 0.761 24 E HN 0.384 nan 8.360 nan 0.000 0.454 25 L N 0.026 121.256 121.223 0.012 0.000 2.042 25 L HA -0.146 4.196 4.340 0.004 0.000 0.210 25 L C 2.255 179.132 176.870 0.011 0.000 1.076 25 L CA 1.432 56.278 54.840 0.010 0.000 0.749 25 L CB -0.191 41.869 42.059 0.003 0.000 0.893 25 L HN 0.221 nan 8.230 nan 0.000 0.432 26 I N -0.324 120.252 120.570 0.011 0.000 2.315 26 I HA -0.285 3.888 4.170 0.004 0.000 0.248 26 I C 2.727 178.858 176.117 0.023 0.000 1.117 26 I CA 1.514 62.821 61.300 0.011 0.000 1.404 26 I CB -0.301 37.703 38.000 0.007 0.000 1.071 26 I HN 0.358 nan 8.210 nan 0.000 0.419 27 R N 1.084 121.598 120.500 0.024 0.000 2.092 27 R HA -0.085 4.257 4.340 0.004 0.000 0.231 27 R C 2.264 178.589 176.300 0.041 0.000 1.119 27 R CA 0.922 57.041 56.100 0.032 0.000 0.970 27 R CB -0.583 29.728 30.300 0.019 0.000 0.864 27 R HN 0.225 nan 8.270 nan 0.000 0.440 28 R N 0.939 121.459 120.500 0.034 0.000 2.080 28 R HA -0.076 4.267 4.340 0.004 0.000 0.236 28 R C 2.381 178.708 176.300 0.045 0.000 1.137 28 R CA 1.793 57.918 56.100 0.041 0.000 0.943 28 R CB -0.591 29.733 30.300 0.039 0.000 0.846 28 R HN 0.081 nan 8.270 nan 0.000 0.431 29 V N 1.065 120.997 119.914 0.031 0.000 2.343 29 V HA -0.251 3.871 4.120 0.004 0.000 0.247 29 V C 2.336 178.450 176.094 0.033 0.000 1.051 29 V CA 1.687 63.998 62.300 0.019 0.000 1.036 29 V CB -0.477 31.343 31.823 -0.005 0.000 0.654 29 V HN 0.184 nan 8.190 nan 0.000 0.451 30 R N 0.366 120.902 120.500 0.060 0.000 2.096 30 R HA -0.132 4.210 4.340 0.004 0.000 0.240 30 R C 2.395 178.833 176.300 0.230 0.000 1.139 30 R CA 1.623 57.799 56.100 0.126 0.000 0.952 30 R CB -0.768 29.633 30.300 0.170 0.000 0.854 30 R HN 0.488 nan 8.270 nan 0.000 0.436 31 R N -0.964 119.647 120.500 0.184 0.000 2.103 31 R HA -0.116 4.227 4.340 0.004 0.000 0.242 31 R C 2.225 178.633 176.300 0.180 0.000 1.142 31 R CA 1.840 58.057 56.100 0.195 0.000 0.960 31 R CB -0.653 29.704 30.300 0.095 0.000 0.858 31 R HN 0.228 nan 8.270 nan 0.000 0.439 32 T N 1.173 115.787 114.554 0.100 0.000 2.699 32 T HA -0.213 4.139 4.350 0.004 0.000 0.268 32 T C 1.762 176.460 174.700 -0.002 0.000 1.036 32 T CA 1.551 63.679 62.100 0.047 0.000 1.147 32 T CB -0.089 68.791 68.868 0.020 0.000 0.862 32 T HN 0.380 nan 8.240 nan 0.000 0.446 33 Q N -0.610 119.164 119.800 -0.045 0.000 2.172 33 Q HA 0.017 4.359 4.340 0.004 0.000 0.200 33 Q C 1.929 177.778 176.000 -0.252 0.000 0.964 33 Q CA 1.201 56.884 55.803 -0.199 0.000 0.855 33 Q CB -0.201 28.358 28.738 -0.299 0.000 0.918 33 Q HN 0.541 nan 8.270 nan 0.000 0.444 34 F N 0.062 119.990 119.950 -0.037 0.000 2.325 34 F HA -0.027 4.503 4.527 0.004 0.000 0.299 34 F C 2.056 177.842 175.800 -0.025 0.000 1.090 34 F CA 0.708 58.691 58.000 -0.028 0.000 1.392 34 F CB -0.091 38.899 39.000 -0.018 0.000 1.053 34 F HN 0.020 nan 8.300 nan 0.000 0.521 35 A N 0.023 122.921 122.820 0.130 0.000 2.252 35 A HA -0.002 4.320 4.320 0.004 0.000 0.207 35 A C 1.080 178.670 177.584 0.009 0.000 1.194 35 A CA 0.160 52.239 52.037 0.071 0.000 0.809 35 A CB -0.924 18.118 19.000 0.070 0.000 0.814 35 A HN 0.415 nan 8.150 nan 0.000 0.482 36 K N -0.744 119.629 120.400 -0.047 0.000 3.035 36 K HA -0.212 4.110 4.320 0.004 0.000 0.262 36 K C -0.411 176.090 176.600 -0.165 0.000 1.024 36 K CA 1.088 57.303 56.287 -0.120 0.000 0.748 36 K CB -1.570 30.892 32.500 -0.064 0.000 1.247 36 K HN 0.813 nan 8.250 nan 0.000 0.482 37 Q N 0.115 119.824 119.800 -0.151 0.000 2.215 37 Q HA 0.330 4.672 4.340 0.004 0.000 0.256 37 Q C -0.140 175.713 176.000 -0.245 0.000 0.972 37 Q CA -0.915 54.815 55.803 -0.122 0.000 0.889 37 Q CB 1.304 30.035 28.738 -0.012 0.000 1.281 37 Q HN 0.201 nan 8.270 nan 0.000 0.456 38 H N -0.047 119.023 119.070 0.000 0.000 2.489 38 H HA 0.588 5.146 4.556 0.004 0.000 0.322 38 H C -0.858 174.467 175.328 -0.005 0.000 1.091 38 H CA -0.362 55.682 56.048 -0.007 0.000 1.291 38 H CB 1.439 31.204 29.762 0.006 0.000 1.436 38 H HN 0.664 nan 8.280 nan 0.000 0.480 39 A N 3.747 126.600 122.820 0.054 0.000 2.413 39 A HA 0.657 4.979 4.320 0.004 0.000 0.307 39 A C -0.859 176.699 177.584 -0.043 0.000 1.087 39 A CA -0.714 51.327 52.037 0.005 0.000 0.750 39 A CB 1.788 20.774 19.000 -0.024 0.000 1.296 39 A HN 0.689 nan 8.150 nan 0.000 0.423 40 I N 1.025 121.539 120.570 -0.093 0.000 2.647 40 I HA 0.634 4.806 4.170 0.004 0.000 0.295 40 I C -1.518 174.410 176.117 -0.314 0.000 1.078 40 I CA -0.847 60.309 61.300 -0.240 0.000 1.048 40 I CB 2.252 40.081 38.000 -0.286 0.000 1.239 40 I HN 0.404 nan 8.210 nan 0.000 0.421 41 V N 6.841 126.496 119.914 -0.431 0.000 2.487 41 V HA 0.482 4.604 4.120 0.004 0.000 0.298 41 V C -0.730 175.076 176.094 -0.480 0.000 1.028 41 V CA -0.490 61.621 62.300 -0.314 0.000 0.860 41 V CB 1.496 33.225 31.823 -0.158 0.000 0.991 41 V HN 0.449 nan 8.190 nan 0.000 0.427 42 F N 3.498 123.421 119.950 -0.046 0.000 2.470 42 F HA 0.790 5.318 4.527 0.002 0.000 0.329 42 F C 0.373 176.222 175.800 0.082 0.000 1.072 42 F CA -0.609 57.391 58.000 0.000 0.000 0.989 42 F CB 1.925 40.933 39.000 0.014 0.000 1.193 42 F HN 0.479 nan 8.300 nan 0.000 0.481 43 K N 0.908 121.507 120.400 0.332 0.000 2.536 43 K HA 0.603 4.925 4.320 0.004 0.000 0.269 43 K C -3.376 173.341 176.600 0.195 0.000 0.965 43 K CA -2.221 54.239 56.287 0.288 0.000 0.860 43 K CB 2.088 34.670 32.500 0.137 0.000 1.423 43 K HN 0.117 nan 8.250 nan 0.000 0.438 44 P HA 0.137 nan 4.420 nan 0.000 0.278 44 P C 0.315 177.531 177.300 -0.140 0.000 1.238 44 P CA -0.550 62.386 63.100 -0.274 0.000 0.794 44 P CB 1.045 32.556 31.700 -0.316 0.000 0.955 45 C N 2.199 121.394 119.300 -0.175 0.000 2.398 45 C HA -0.160 4.302 4.460 0.004 0.000 0.276 45 C C 2.788 177.692 174.990 -0.142 0.000 1.222 45 C CA 0.661 59.605 59.018 -0.124 0.000 1.746 45 C CB -1.622 26.046 27.740 -0.120 0.000 2.039 45 C HN 0.594 nan 8.230 nan 0.000 0.470 46 I N 0.747 121.189 120.570 -0.214 0.000 2.236 46 I HA -0.207 3.965 4.170 0.004 0.000 0.249 46 I C 0.985 176.941 176.117 -0.268 0.000 1.102 46 I CA 1.490 62.614 61.300 -0.294 0.000 1.365 46 I CB -0.313 37.406 38.000 -0.467 0.000 1.051 46 I HN 0.346 nan 8.210 nan 0.000 0.420 47 D N 1.349 121.652 120.400 -0.161 0.000 2.441 47 D HA -0.052 4.590 4.640 0.004 0.000 0.243 47 D C 0.327 176.597 176.300 -0.050 0.000 1.257 47 D CA 0.043 54.019 54.000 -0.040 0.000 1.027 47 D CB -0.249 40.621 40.800 0.117 0.000 1.084 47 D HN 0.326 nan 8.370 nan 0.000 0.514 48 N N 2.850 121.499 118.700 -0.085 0.000 2.291 48 N HA 0.046 4.788 4.740 0.004 0.000 0.244 48 N C 0.910 176.366 175.510 -0.090 0.000 1.216 48 N CA -0.398 52.612 53.050 -0.066 0.000 0.879 48 N CB 0.009 38.459 38.487 -0.061 0.000 1.167 48 N HN 0.234 nan 8.380 nan 0.000 0.515 49 R N 0.175 120.575 120.500 -0.167 0.000 2.094 49 R HA -0.150 4.192 4.340 0.004 0.000 0.239 49 R C 0.713 176.830 176.300 -0.305 0.000 1.137 49 R CA 2.040 57.945 56.100 -0.325 0.000 0.943 49 R CB -0.477 29.477 30.300 -0.576 0.000 0.850 49 R HN 0.366 nan 8.270 nan 0.000 0.433 50 Y N -1.314 118.986 120.300 -0.000 0.000 2.498 50 Y HA 0.297 4.848 4.550 0.003 0.000 0.259 50 Y C 0.714 176.619 175.900 0.008 0.000 1.086 50 Y CA -0.469 57.639 58.100 0.014 0.000 1.287 50 Y CB 1.032 39.509 38.460 0.028 0.000 1.146 50 Y HN -0.079 nan 8.280 nan 0.000 0.523 51 S N -0.887 114.888 115.700 0.125 0.000 2.543 51 S HA 0.211 4.683 4.470 0.004 0.000 0.274 51 S C -0.071 174.547 174.600 0.030 0.000 1.149 51 S CA -0.637 57.606 58.200 0.073 0.000 0.866 51 S CB 1.650 64.897 63.200 0.078 0.000 1.111 51 S HN 0.245 nan 8.310 nan 0.000 0.457 52 E N 1.317 121.525 120.200 0.014 0.000 2.042 52 E HA 0.007 4.359 4.350 0.004 0.000 0.189 52 E C 1.420 178.018 176.600 -0.003 0.000 0.974 52 E CA 0.861 57.260 56.400 -0.003 0.000 0.806 52 E CB -0.035 29.661 29.700 -0.008 0.000 0.769 52 E HN 0.626 nan 8.360 nan 0.000 0.451 53 E N 0.765 120.964 120.200 -0.001 0.000 2.072 53 E HA -0.085 4.268 4.350 0.004 0.000 0.191 53 E C -0.267 176.326 176.600 -0.012 0.000 0.985 53 E CA 1.038 57.432 56.400 -0.010 0.000 0.801 53 E CB 0.187 29.881 29.700 -0.010 0.000 0.750 53 E HN 0.099 nan 8.360 nan 0.000 0.452 54 D N -0.932 119.471 120.400 0.005 0.000 2.340 54 D HA 0.245 4.888 4.640 0.004 0.000 0.243 54 D C -0.964 175.352 176.300 0.025 0.000 0.988 54 D CA -0.694 53.308 54.000 0.004 0.000 0.959 54 D CB 1.944 42.747 40.800 0.006 0.000 1.226 54 D HN -0.189 nan 8.370 nan 0.000 0.509 55 V N 1.599 121.522 119.914 0.016 0.000 2.368 55 V HA 0.227 4.349 4.120 0.004 0.000 0.266 55 V C -0.055 176.063 176.094 0.040 0.000 1.045 55 V CA -0.381 61.940 62.300 0.035 0.000 0.899 55 V CB 1.127 32.960 31.823 0.015 0.000 1.006 55 V HN 0.225 nan 8.190 nan 0.000 0.470 56 V N 4.477 124.443 119.914 0.087 0.000 2.495 56 V HA 0.477 4.600 4.120 0.004 0.000 0.298 56 V C 0.213 176.326 176.094 0.033 0.000 1.031 56 V CA -0.411 61.916 62.300 0.044 0.000 0.871 56 V CB 2.064 33.911 31.823 0.040 0.000 0.988 56 V HN 0.810 nan 8.190 nan 0.000 0.432 57 S N 2.301 117.974 115.700 -0.045 0.000 2.554 57 S HA 0.247 4.719 4.470 0.004 0.000 0.278 57 S C 1.028 175.547 174.600 -0.134 0.000 1.242 57 S CA -0.420 57.763 58.200 -0.029 0.000 1.051 57 S CB 0.561 63.757 63.200 -0.007 0.000 0.986 57 S HN 0.921 nan 8.310 nan 0.000 0.502 58 H N 3.663 122.652 119.070 -0.135 0.000 2.560 58 H HA -0.084 4.474 4.556 0.003 0.000 0.283 58 H C 1.324 176.621 175.328 -0.052 0.000 1.028 58 H CA 1.535 57.512 56.048 -0.118 0.000 1.221 58 H CB 0.081 29.995 29.762 0.254 0.000 1.363 58 H HN 0.784 nan 8.280 nan 0.000 0.594 59 N N 0.043 118.664 118.700 -0.132 0.000 2.550 59 N HA -0.018 4.724 4.740 0.004 0.000 0.186 59 N C 1.436 176.852 175.510 -0.158 0.000 1.110 59 N CA 1.098 54.055 53.050 -0.156 0.000 0.912 59 N CB -0.187 38.259 38.487 -0.068 0.000 0.968 59 N HN 0.412 nan 8.380 nan 0.000 0.448 60 G N -0.895 107.802 108.800 -0.171 0.000 2.176 60 G HA2 -0.210 3.752 3.960 0.004 0.000 0.232 60 G HA3 -0.210 3.752 3.960 0.004 0.000 0.232 60 G C -0.365 174.476 174.900 -0.098 0.000 0.986 60 G CA 0.185 45.200 45.100 -0.143 0.000 0.643 60 G HN 0.318 nan 8.290 nan 0.000 0.522 61 L N 0.614 121.789 121.223 -0.080 0.000 2.343 61 L HA 0.728 5.070 4.340 0.004 0.000 0.275 61 L C 0.597 177.441 176.870 -0.044 0.000 1.056 61 L CA -0.781 54.030 54.840 -0.048 0.000 0.804 61 L CB 1.649 43.691 42.059 -0.029 0.000 1.203 61 L HN 0.416 nan 8.230 nan 0.000 0.440 62 K N 0.966 121.348 120.400 -0.029 0.000 2.466 62 K HA 0.840 5.162 4.320 0.004 0.000 0.260 62 K C -1.662 174.927 176.600 -0.018 0.000 1.011 62 K CA -0.892 55.383 56.287 -0.021 0.000 0.871 62 K CB 2.645 35.134 32.500 -0.020 0.000 1.404 62 K HN 0.284 nan 8.250 nan 0.000 0.450 63 V N 0.861 120.763 119.914 -0.019 0.000 2.888 63 V HA 0.352 4.474 4.120 0.004 0.000 0.309 63 V C -1.352 174.718 176.094 -0.040 0.000 1.114 63 V CA -0.954 61.327 62.300 -0.030 0.000 0.940 63 V CB 2.206 34.010 31.823 -0.032 0.000 1.021 63 V HN 0.813 nan 8.190 nan 0.000 0.426 64 K N 3.295 123.664 120.400 -0.052 0.000 2.448 64 K HA 0.608 4.930 4.320 0.004 0.000 0.278 64 K C -0.102 176.440 176.600 -0.098 0.000 1.009 64 K CA 0.844 57.093 56.287 -0.065 0.000 0.995 64 K CB 1.042 33.502 32.500 -0.067 0.000 0.917 64 K HN 0.932 nan 8.250 nan 0.000 0.481 65 A N 2.100 124.859 122.820 -0.102 0.000 2.532 65 A HA 0.607 4.930 4.320 0.004 0.000 0.290 65 A C -1.347 176.132 177.584 -0.175 0.000 1.143 65 A CA -0.784 51.162 52.037 -0.152 0.000 0.728 65 A CB 1.526 20.472 19.000 -0.089 0.000 1.317 65 A HN 0.383 nan 8.150 nan 0.000 0.414 66 V N 2.387 122.140 119.914 -0.267 0.000 2.334 66 V HA 0.408 4.530 4.120 0.004 0.000 0.281 66 V C -2.489 173.576 176.094 -0.048 0.000 1.016 66 V CA -1.522 60.631 62.300 -0.245 0.000 0.832 66 V CB 1.132 32.641 31.823 -0.524 0.000 0.999 66 V HN 0.717 nan 8.190 nan 0.000 0.439 67 P HA 0.368 nan 4.420 nan 0.000 0.280 67 P C -0.760 176.568 177.300 0.047 0.000 1.244 67 P CA -0.101 63.014 63.100 0.024 0.000 0.784 67 P CB 1.396 33.093 31.700 -0.007 0.000 0.913 68 V N 2.339 122.279 119.914 0.044 0.000 2.841 68 V HA 0.260 4.383 4.120 0.004 0.000 0.310 68 V C 1.025 177.051 176.094 -0.113 0.000 1.090 68 V CA -0.031 62.289 62.300 0.033 0.000 0.930 68 V CB 2.261 34.166 31.823 0.137 0.000 1.014 68 V HN 0.658 nan 8.190 nan 0.000 0.425 69 S N 3.195 118.842 115.700 -0.087 0.000 2.499 69 S HA 0.457 4.929 4.470 0.004 0.000 0.225 69 S C 0.597 175.113 174.600 -0.140 0.000 1.050 69 S CA 0.448 58.566 58.200 -0.136 0.000 0.928 69 S CB 0.524 63.676 63.200 -0.080 0.000 0.803 69 S HN 1.201 nan 8.310 nan 0.000 0.506 70 A N 1.058 123.833 122.820 -0.075 0.000 2.350 70 A HA 0.780 5.102 4.320 0.004 0.000 0.324 70 A C 1.026 178.615 177.584 0.008 0.000 1.118 70 A CA -0.367 51.647 52.037 -0.038 0.000 0.783 70 A CB 1.248 20.242 19.000 -0.010 0.000 1.236 70 A HN 0.146 nan 8.150 nan 0.000 0.457 71 S N 0.924 116.679 115.700 0.092 0.000 2.374 71 S HA -0.182 4.290 4.470 0.004 0.000 0.227 71 S C 1.677 176.200 174.600 -0.127 0.000 1.037 71 S CA 2.016 60.283 58.200 0.112 0.000 1.024 71 S CB -0.246 63.016 63.200 0.102 0.000 0.861 71 S HN 0.742 nan 8.310 nan 0.000 0.456 72 K N 0.730 121.086 120.400 -0.074 0.000 2.442 72 K HA -0.035 4.288 4.320 0.004 0.000 0.198 72 K C 1.018 177.572 176.600 -0.077 0.000 1.042 72 K CA 0.801 57.042 56.287 -0.077 0.000 0.958 72 K CB -0.118 32.444 32.500 0.105 0.000 0.766 72 K HN 0.309 nan 8.250 nan 0.000 0.474 73 D N 1.049 121.410 120.400 -0.066 0.000 2.310 73 D HA -0.111 4.532 4.640 0.004 0.000 0.212 73 D C 1.634 177.900 176.300 -0.057 0.000 0.965 73 D CA 0.764 54.754 54.000 -0.018 0.000 0.879 73 D CB -0.018 40.808 40.800 0.043 0.000 0.921 73 D HN 0.240 nan 8.370 nan 0.000 0.510 74 I N 0.260 120.624 120.570 -0.343 0.000 2.264 74 I HA -0.287 3.885 4.170 0.004 0.000 0.248 74 I C 2.050 177.981 176.117 -0.309 0.000 1.111 74 I CA 0.960 61.865 61.300 -0.659 0.000 1.382 74 I CB -0.274 37.069 38.000 -1.095 0.000 1.060 74 I HN -0.059 nan 8.210 nan 0.000 0.418 75 F N 0.798 120.675 119.950 -0.122 0.000 2.202 75 F HA -0.218 4.311 4.527 0.004 0.000 0.301 75 F C 2.385 178.148 175.800 -0.061 0.000 1.082 75 F CA 1.034 58.984 58.000 -0.083 0.000 1.313 75 F CB -0.313 38.646 39.000 -0.068 0.000 1.024 75 F HN 0.097 nan 8.300 nan 0.000 0.495 76 E N -1.115 119.125 120.200 0.067 0.000 2.418 76 E HA -0.132 4.220 4.350 0.004 0.000 0.197 76 E C 1.308 177.806 176.600 -0.170 0.000 1.026 76 E CA 0.523 56.869 56.400 -0.090 0.000 0.862 76 E CB -0.081 29.491 29.700 -0.213 0.000 0.799 76 E HN 0.543 nan 8.360 nan 0.000 0.518 77 H N -0.752 118.398 119.070 0.134 0.000 2.622 77 H HA 0.201 4.759 4.556 0.004 0.000 0.269 77 H C 0.383 175.796 175.328 0.142 0.000 0.977 77 H CA 0.088 56.240 56.048 0.173 0.000 1.179 77 H CB 0.701 30.670 29.762 0.344 0.000 1.458 77 H HN 0.073 nan 8.280 nan 0.000 0.531 78 I N 2.460 123.146 120.570 0.194 0.000 2.371 78 I HA 0.029 4.201 4.170 0.004 0.000 0.290 78 I C 0.418 176.586 176.117 0.086 0.000 1.028 78 I CA 0.086 61.445 61.300 0.099 0.000 1.345 78 I CB 1.229 39.237 38.000 0.014 0.000 1.407 78 I HN -0.027 nan 8.210 nan 0.000 0.501 79 T N 3.677 118.281 114.554 0.083 0.000 2.910 79 T HA 0.185 4.538 4.350 0.004 0.000 0.279 79 T C 0.924 175.717 174.700 0.155 0.000 0.989 79 T CA -0.625 61.526 62.100 0.085 0.000 0.968 79 T CB 1.655 70.546 68.868 0.039 0.000 1.135 79 T HN 0.577 nan 8.240 nan 0.000 0.562 80 E N 0.061 120.329 120.200 0.112 0.000 2.158 80 E HA -0.079 4.274 4.350 0.004 0.000 0.191 80 E C 1.962 178.607 176.600 0.075 0.000 0.982 80 E CA 0.537 57.006 56.400 0.115 0.000 0.823 80 E CB 0.101 29.829 29.700 0.048 0.000 0.766 80 E HN 0.754 nan 8.360 nan 0.000 0.468 81 E N 0.282 120.489 120.200 0.011 0.000 2.209 81 E HA -0.165 4.187 4.350 0.004 0.000 0.196 81 E C 0.242 176.823 176.600 -0.031 0.000 0.993 81 E CA 0.574 56.924 56.400 -0.084 0.000 0.819 81 E CB -0.138 29.428 29.700 -0.224 0.000 0.745 81 E HN 0.191 nan 8.360 nan 0.000 0.477 82 L N -1.231 120.050 121.223 0.097 0.000 2.399 82 L HA 0.312 4.655 4.340 0.004 0.000 0.266 82 L C 0.220 177.260 176.870 0.283 0.000 1.114 82 L CA -0.107 54.845 54.840 0.186 0.000 0.804 82 L CB 1.154 43.300 42.059 0.144 0.000 1.146 82 L HN -0.246 nan 8.230 nan 0.000 0.451 83 D N 1.033 121.565 120.400 0.221 0.000 2.455 83 D HA 0.184 4.826 4.640 0.004 0.000 0.228 83 D C -0.186 176.198 176.300 0.139 0.000 1.070 83 D CA 0.675 54.765 54.000 0.151 0.000 0.881 83 D CB 1.267 42.117 40.800 0.083 0.000 1.087 83 D HN 0.352 nan 8.370 nan 0.000 0.498 84 V N 1.980 121.962 119.914 0.114 0.000 2.638 84 V HA 0.416 4.538 4.120 0.004 0.000 0.306 84 V C -0.486 175.623 176.094 0.024 0.000 1.052 84 V CA -0.681 61.638 62.300 0.032 0.000 0.885 84 V CB 2.726 34.548 31.823 -0.002 0.000 0.999 84 V HN -0.073 nan 8.190 nan 0.000 0.424 85 I N 3.784 124.354 120.570 0.001 0.000 2.389 85 I HA 0.761 4.934 4.170 0.004 0.000 0.288 85 I C 0.192 176.315 176.117 0.010 0.000 0.999 85 I CA -0.456 60.854 61.300 0.015 0.000 1.129 85 I CB 1.852 39.849 38.000 -0.005 0.000 1.288 85 I HN 0.718 nan 8.210 nan 0.000 0.444 86 A N 7.910 130.741 122.820 0.019 0.000 2.330 86 A HA 0.893 5.215 4.320 0.004 0.000 0.327 86 A C -0.687 176.923 177.584 0.043 0.000 1.155 86 A CA -0.470 51.569 52.037 0.004 0.000 0.803 86 A CB 0.873 19.863 19.000 -0.017 0.000 1.208 86 A HN 0.677 nan 8.150 nan 0.000 0.477 87 I N 2.114 122.682 120.570 -0.002 0.000 2.468 87 I HA 0.254 4.426 4.170 0.004 0.000 0.285 87 I C -1.041 175.061 176.117 -0.026 0.000 1.039 87 I CA -0.602 60.689 61.300 -0.016 0.000 1.074 87 I CB 1.943 39.809 38.000 -0.223 0.000 1.228 87 I HN 0.592 nan 8.210 nan 0.000 0.436 88 D N 5.401 125.828 120.400 0.046 0.000 2.294 88 D HA 0.182 4.824 4.640 0.004 0.000 0.250 88 D C 0.349 176.693 176.300 0.075 0.000 1.058 88 D CA 0.372 54.392 54.000 0.033 0.000 0.950 88 D CB 1.059 41.882 40.800 0.038 0.000 1.158 88 D HN 0.389 nan 8.370 nan 0.000 0.453 89 E N 0.952 121.139 120.200 -0.022 0.000 2.360 89 E HA -0.150 4.203 4.350 0.004 0.000 0.238 89 E C 1.379 177.967 176.600 -0.020 0.000 1.186 89 E CA 0.695 57.031 56.400 -0.107 0.000 0.719 89 E CB -1.884 27.799 29.700 -0.028 0.000 1.236 89 E HN 0.422 nan 8.360 nan 0.000 0.386 90 V N -1.209 118.670 119.914 -0.059 0.000 2.688 90 V HA -0.311 3.811 4.120 0.004 0.000 0.256 90 V C 2.426 178.520 176.094 0.000 0.000 1.084 90 V CA 2.081 64.363 62.300 -0.031 0.000 1.103 90 V CB -0.503 31.193 31.823 -0.211 0.000 0.688 90 V HN 0.401 nan 8.190 nan 0.000 0.480 91 Q N 0.109 119.732 119.800 -0.294 0.000 2.364 91 Q HA -0.152 4.190 4.340 0.004 0.000 0.207 91 Q C 1.649 177.501 176.000 -0.246 0.000 0.970 91 Q CA 1.642 57.172 55.803 -0.455 0.000 0.888 91 Q CB -0.719 27.325 28.738 -1.157 0.000 0.951 91 Q HN 0.596 nan 8.270 nan 0.000 0.469 92 F N 0.046 119.945 119.950 -0.086 0.000 2.797 92 F HA 0.312 4.843 4.527 0.007 0.000 0.302 92 F C 0.270 176.037 175.800 -0.055 0.000 1.130 92 F CA -1.045 56.916 58.000 -0.066 0.000 1.387 92 F CB -0.265 38.653 39.000 -0.137 0.000 1.107 92 F HN -0.142 nan 8.300 nan 0.000 0.577 93 F N 0.868 120.870 119.950 0.086 0.000 2.377 93 F HA 0.249 4.780 4.527 0.005 0.000 0.328 93 F C 1.007 176.829 175.800 0.036 0.000 1.094 93 F CA -1.600 56.422 58.000 0.036 0.000 1.093 93 F CB 0.328 39.316 39.000 -0.020 0.000 1.214 93 F HN -0.039 nan 8.300 nan 0.000 0.518 94 D N 0.471 120.971 120.400 0.167 0.000 2.273 94 D HA 0.103 4.745 4.640 0.004 0.000 0.247 94 D C 1.493 177.860 176.300 0.112 0.000 1.313 94 D CA 0.036 54.102 54.000 0.109 0.000 0.974 94 D CB -0.200 40.636 40.800 0.060 0.000 1.157 94 D HN 0.594 nan 8.370 nan 0.000 0.533 95 G N -1.351 107.495 108.800 0.078 0.000 2.471 95 G HA2 -0.209 3.753 3.960 0.004 0.000 0.219 95 G HA3 -0.209 3.753 3.960 0.004 0.000 0.219 95 G C 1.001 175.934 174.900 0.055 0.000 1.125 95 G CA 0.414 45.553 45.100 0.064 0.000 0.775 95 G HN 0.437 nan 8.290 nan 0.000 0.548 96 D N 0.293 120.727 120.400 0.056 0.000 2.264 96 D HA -0.079 4.563 4.640 0.004 0.000 0.208 96 D C 2.220 178.533 176.300 0.022 0.000 0.966 96 D CA 0.105 54.132 54.000 0.045 0.000 0.864 96 D CB -0.049 40.779 40.800 0.047 0.000 0.933 96 D HN 0.290 nan 8.370 nan 0.000 0.499 97 I N 0.571 121.154 120.570 0.022 0.000 2.194 97 I HA -0.282 3.890 4.170 0.004 0.000 0.246 97 I C 2.111 178.189 176.117 -0.065 0.000 1.093 97 I CA 1.049 62.319 61.300 -0.050 0.000 1.355 97 I CB -0.136 37.825 38.000 -0.065 0.000 1.046 97 I HN -0.163 nan 8.210 nan 0.000 0.413 98 V N 0.378 120.280 119.914 -0.020 0.000 2.261 98 V HA -0.316 3.806 4.120 0.004 0.000 0.246 98 V C 2.435 178.532 176.094 0.004 0.000 1.047 98 V CA 2.286 64.580 62.300 -0.011 0.000 1.015 98 V CB -0.810 31.018 31.823 0.008 0.000 0.642 98 V HN 0.459 nan 8.190 nan 0.000 0.446 99 E N -0.245 119.969 120.200 0.023 0.000 2.085 99 E HA -0.206 4.147 4.350 0.004 0.000 0.194 99 E C 2.232 178.879 176.600 0.078 0.000 0.994 99 E CA 1.678 58.110 56.400 0.052 0.000 0.801 99 E CB -0.231 29.509 29.700 0.066 0.000 0.743 99 E HN 0.468 nan 8.360 nan 0.000 0.453 100 V N 0.710 120.643 119.914 0.031 0.000 2.261 100 V HA -0.245 3.877 4.120 0.004 0.000 0.246 100 V C 2.359 178.432 176.094 -0.034 0.000 1.047 100 V CA 1.426 63.711 62.300 -0.025 0.000 1.015 100 V CB -0.430 31.231 31.823 -0.269 0.000 0.642 100 V HN 0.136 nan 8.190 nan 0.000 0.446 101 V N -0.437 119.430 119.914 -0.077 0.000 2.295 101 V HA -0.273 3.850 4.120 0.004 0.000 0.246 101 V C 2.608 178.712 176.094 0.015 0.000 1.049 101 V CA 1.914 64.178 62.300 -0.060 0.000 1.024 101 V CB -0.657 31.116 31.823 -0.082 0.000 0.648 101 V HN 0.561 nan 8.190 nan 0.000 0.447 102 Q N -0.547 119.274 119.800 0.034 0.000 2.084 102 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 102 Q C 2.408 178.457 176.000 0.082 0.000 0.978 102 Q CA 1.687 57.523 55.803 0.055 0.000 0.844 102 Q CB -0.525 28.241 28.738 0.047 0.000 0.898 102 Q HN 0.565 nan 8.270 nan 0.000 0.426 103 V N 1.584 121.565 119.914 0.111 0.000 2.287 103 V HA -0.278 3.844 4.120 0.004 0.000 0.248 103 V C 2.457 178.657 176.094 0.177 0.000 1.053 103 V CA 1.617 64.002 62.300 0.142 0.000 1.027 103 V CB -0.671 31.273 31.823 0.201 0.000 0.646 103 V HN 0.283 nan 8.190 nan 0.000 0.447 104 L N -0.067 121.275 121.223 0.198 0.000 2.046 104 L HA -0.165 4.177 4.340 0.004 0.000 0.208 104 L C 2.703 179.717 176.870 0.240 0.000 1.077 104 L CA 1.638 56.626 54.840 0.246 0.000 0.747 104 L CB -0.798 41.318 42.059 0.095 0.000 0.896 104 L HN 0.367 nan 8.230 nan 0.000 0.432 105 A N 0.115 123.011 122.820 0.126 0.000 1.898 105 A HA -0.176 4.146 4.320 0.004 0.000 0.216 105 A C 2.003 179.636 177.584 0.082 0.000 1.181 105 A CA 1.627 53.716 52.037 0.086 0.000 0.620 105 A CB -0.521 18.526 19.000 0.079 0.000 0.819 105 A HN 0.418 nan 8.150 nan 0.000 0.442 106 N N -0.015 118.735 118.700 0.085 0.000 2.289 106 N HA -0.109 4.633 4.740 0.004 0.000 0.184 106 N C 1.532 177.069 175.510 0.044 0.000 1.016 106 N CA 0.930 54.018 53.050 0.062 0.000 0.872 106 N CB -0.368 38.153 38.487 0.057 0.000 0.973 106 N HN 0.499 nan 8.380 nan 0.000 0.433 107 R N -0.546 119.994 120.500 0.067 0.000 2.299 107 R HA 0.100 4.442 4.340 0.004 0.000 0.197 107 R C 0.810 177.017 176.300 -0.154 0.000 0.971 107 R CA 0.595 56.705 56.100 0.017 0.000 1.030 107 R CB 0.280 30.669 30.300 0.149 0.000 0.932 107 R HN 0.299 nan 8.270 nan 0.000 0.477 108 G N -0.353 108.363 108.800 -0.139 0.000 2.192 108 G HA2 -0.249 3.713 3.960 0.004 0.000 0.193 108 G HA3 -0.249 3.713 3.960 0.004 0.000 0.193 108 G C -0.202 174.497 174.900 -0.334 0.000 0.999 108 G CA -0.578 44.382 45.100 -0.233 0.000 0.659 108 G HN 0.248 nan 8.290 nan 0.000 0.503 109 Y N 0.958 121.210 120.300 -0.080 0.000 2.346 109 Y HA 0.497 5.048 4.550 0.002 0.000 0.330 109 Y C 1.209 176.933 175.900 -0.293 0.000 1.178 109 Y CA -0.323 57.695 58.100 -0.136 0.000 1.331 109 Y CB 0.643 39.063 38.460 -0.068 0.000 1.253 109 Y HN 0.180 nan 8.280 nan 0.000 0.529 110 R N 2.800 123.136 120.500 -0.273 0.000 2.242 110 R HA 0.398 4.740 4.340 0.004 0.000 0.334 110 R C -1.736 174.392 176.300 -0.286 0.000 1.071 110 R CA -0.263 55.464 56.100 -0.622 0.000 0.922 110 R CB 0.071 29.938 30.300 -0.722 0.000 1.023 110 R HN 0.552 nan 8.270 nan 0.000 0.458 111 V N 7.510 127.277 119.914 -0.245 0.000 2.347 111 V HA 0.347 4.469 4.120 0.004 0.000 0.280 111 V C 0.172 176.235 176.094 -0.053 0.000 1.021 111 V CA -0.623 61.618 62.300 -0.098 0.000 0.847 111 V CB 1.339 33.125 31.823 -0.060 0.000 0.990 111 V HN 0.691 nan 8.190 nan 0.000 0.444 112 I N 5.156 125.707 120.570 -0.031 0.000 2.339 112 I HA 0.505 4.677 4.170 0.004 0.000 0.290 112 I C -0.564 175.542 176.117 -0.018 0.000 0.994 112 I CA -0.660 60.644 61.300 0.006 0.000 1.191 112 I CB 1.944 39.953 38.000 0.015 0.000 1.343 112 I HN 0.284 nan 8.210 nan 0.000 0.458 113 V N 5.883 125.787 119.914 -0.017 0.000 2.483 113 V HA 0.707 4.829 4.120 0.004 0.000 0.297 113 V C -0.188 175.877 176.094 -0.048 0.000 1.027 113 V CA -0.349 61.915 62.300 -0.060 0.000 0.855 113 V CB 1.792 33.564 31.823 -0.085 0.000 0.995 113 V HN 0.819 nan 8.190 nan 0.000 0.424 114 A N 4.052 126.835 122.820 -0.062 0.000 2.331 114 A HA 1.013 5.335 4.320 0.004 0.000 0.320 114 A C 0.037 177.559 177.584 -0.103 0.000 1.138 114 A CA 0.072 52.072 52.037 -0.061 0.000 0.790 114 A CB 1.651 20.626 19.000 -0.040 0.000 1.206 114 A HN 1.329 nan 8.150 nan 0.000 0.470 115 G N 0.479 109.205 108.800 -0.123 0.000 2.547 115 G HA2 0.501 4.463 3.960 0.004 0.000 0.291 115 G HA3 0.501 4.463 3.960 0.004 0.000 0.291 115 G C -1.162 173.619 174.900 -0.197 0.000 1.471 115 G CA -0.895 44.081 45.100 -0.208 0.000 0.798 115 G HN 0.731 nan 8.290 nan 0.000 0.504 116 L N 1.479 122.522 121.223 -0.299 0.000 2.499 116 L HA 0.119 4.461 4.340 0.004 0.000 0.273 116 L C 1.537 178.372 176.870 -0.059 0.000 1.195 116 L CA -0.488 54.246 54.840 -0.178 0.000 0.882 116 L CB 0.724 42.653 42.059 -0.216 0.000 1.133 116 L HN 0.839 nan 8.230 nan 0.000 0.483 117 D N 1.635 122.040 120.400 0.008 0.000 2.149 117 D HA -0.116 4.526 4.640 0.004 0.000 0.201 117 D C 0.168 176.539 176.300 0.117 0.000 0.972 117 D CA 1.106 55.135 54.000 0.048 0.000 0.835 117 D CB 0.121 40.938 40.800 0.028 0.000 0.966 117 D HN 0.607 nan 8.370 nan 0.000 0.476 118 Q N 0.437 120.321 119.800 0.140 0.000 2.397 118 Q HA 0.360 4.702 4.340 0.004 0.000 0.275 118 Q C -1.056 175.075 176.000 0.218 0.000 1.090 118 Q CA -1.101 54.780 55.803 0.130 0.000 0.809 118 Q CB 2.109 30.869 28.738 0.037 0.000 1.362 118 Q HN 0.082 nan 8.270 nan 0.000 0.431 119 D N 0.480 120.874 120.400 -0.009 0.000 2.414 119 D HA -0.035 4.608 4.640 0.004 0.000 0.259 119 D C 0.721 177.032 176.300 0.019 0.000 1.269 119 D CA -0.568 53.377 54.000 -0.091 0.000 1.028 119 D CB 0.326 40.741 40.800 -0.641 0.000 1.093 119 D HN 0.611 nan 8.370 nan 0.000 0.545 120 F N -1.507 118.493 119.950 0.083 0.000 2.494 120 F HA 0.130 4.659 4.527 0.003 0.000 0.298 120 F C 1.672 177.594 175.800 0.203 0.000 1.106 120 F CA 0.321 58.424 58.000 0.171 0.000 1.452 120 F CB -0.308 38.806 39.000 0.190 0.000 1.085 120 F HN 0.072 nan 8.300 nan 0.000 0.569 121 R N 0.531 120.729 120.500 -0.504 0.000 2.300 121 R HA 0.314 4.657 4.340 0.004 0.000 0.199 121 R C 1.692 178.007 176.300 0.025 0.000 0.920 121 R CA 0.501 56.379 56.100 -0.370 0.000 1.046 121 R CB 0.071 29.881 30.300 -0.817 0.000 0.984 121 R HN 0.524 nan 8.270 nan 0.000 0.493 122 G N 1.123 109.967 108.800 0.074 0.000 2.175 122 G HA2 -0.263 3.699 3.960 0.004 0.000 0.244 122 G HA3 -0.263 3.699 3.960 0.004 0.000 0.244 122 G C 0.120 175.021 174.900 0.001 0.000 0.982 122 G CA -0.333 44.816 45.100 0.082 0.000 0.641 122 G HN 0.133 nan 8.290 nan 0.000 0.527 123 L N 1.630 122.806 121.223 -0.078 0.000 2.416 123 L HA 0.338 4.680 4.340 0.004 0.000 0.272 123 L C -1.692 175.131 176.870 -0.079 0.000 1.161 123 L CA -1.900 52.889 54.840 -0.085 0.000 0.845 123 L CB 0.577 42.544 42.059 -0.154 0.000 1.119 123 L HN -0.105 nan 8.230 nan 0.000 0.464 124 P HA -0.062 nan 4.420 nan 0.000 0.262 124 P C -0.115 177.205 177.300 0.034 0.000 1.182 124 P CA 0.487 63.600 63.100 0.022 0.000 0.761 124 P CB 0.473 32.188 31.700 0.024 0.000 0.795 125 F N 2.934 122.867 119.950 -0.028 0.000 2.061 125 F HA 0.118 4.647 4.527 0.003 0.000 0.283 125 F C 2.001 177.793 175.800 -0.014 0.000 1.218 125 F CA 1.751 59.732 58.000 -0.032 0.000 1.123 125 F CB -0.437 38.529 39.000 -0.058 0.000 1.004 125 F HN 0.348 nan 8.300 nan 0.000 0.493 126 G N -1.259 107.826 108.800 0.476 0.000 2.766 126 G HA2 0.109 4.071 3.960 0.004 0.000 0.206 126 G HA3 0.109 4.071 3.960 0.004 0.000 0.206 126 G C 0.371 175.370 174.900 0.164 0.000 2.072 126 G CA -0.123 45.182 45.100 0.342 0.000 0.798 126 G HN 0.384 nan 8.290 nan 0.000 0.703 127 Q N -0.010 119.854 119.800 0.107 0.000 2.194 127 Q HA 0.248 4.590 4.340 0.004 0.000 0.214 127 Q C 2.239 178.260 176.000 0.036 0.000 0.838 127 Q CA -0.216 55.625 55.803 0.064 0.000 0.972 127 Q CB 1.460 30.229 28.738 0.053 0.000 1.131 127 Q HN 0.246 nan 8.270 nan 0.000 0.498 128 V N 1.887 121.821 119.914 0.034 0.000 2.278 128 V HA -0.246 3.876 4.120 0.004 0.000 0.251 128 V C -0.709 175.397 176.094 0.021 0.000 1.062 128 V CA 2.256 64.561 62.300 0.008 0.000 1.038 128 V CB -1.497 30.322 31.823 -0.007 0.000 0.646 128 V HN 0.255 nan 8.190 nan 0.000 0.447 129 P HA -0.214 nan 4.420 nan 0.000 0.215 129 P C 1.757 179.071 177.300 0.023 0.000 1.163 129 P CA 1.572 64.690 63.100 0.031 0.000 0.894 129 P CB -0.070 31.652 31.700 0.037 0.000 0.791 130 Q N -1.099 118.715 119.800 0.024 0.000 2.119 130 Q HA -0.079 4.263 4.340 0.004 0.000 0.201 130 Q C 2.183 178.191 176.000 0.013 0.000 0.972 130 Q CA 1.187 57.002 55.803 0.019 0.000 0.847 130 Q CB -0.962 27.789 28.738 0.022 0.000 0.903 130 Q HN 0.230 nan 8.270 nan 0.000 0.433 131 L N -0.747 120.480 121.223 0.007 0.000 2.093 131 L HA -0.170 4.172 4.340 0.004 0.000 0.208 131 L C 2.253 179.129 176.870 0.010 0.000 1.085 131 L CA 1.024 55.865 54.840 0.001 0.000 0.755 131 L CB -0.337 41.711 42.059 -0.019 0.000 0.904 131 L HN 0.326 nan 8.230 nan 0.000 0.435 132 M N -0.713 118.894 119.600 0.012 0.000 2.086 132 M HA -0.215 4.267 4.480 0.004 0.000 0.261 132 M C 2.542 178.851 176.300 0.014 0.000 1.067 132 M CA 1.967 57.276 55.300 0.016 0.000 1.116 132 M CB -0.505 32.105 32.600 0.016 0.000 1.348 132 M HN 0.333 nan 8.290 nan 0.000 0.407 133 A N 0.856 123.684 122.820 0.013 0.000 1.908 133 A HA -0.165 4.157 4.320 0.004 0.000 0.218 133 A C 1.991 179.579 177.584 0.008 0.000 1.181 133 A CA 1.978 54.021 52.037 0.010 0.000 0.627 133 A CB -1.005 18.002 19.000 0.011 0.000 0.818 133 A HN 0.700 nan 8.150 nan 0.000 0.445 134 I N -3.322 117.255 120.570 0.012 0.000 3.427 134 I HA 0.429 4.602 4.170 0.004 0.000 0.288 134 I C 1.106 177.235 176.117 0.020 0.000 1.249 134 I CA 0.232 61.541 61.300 0.015 0.000 1.421 134 I CB -0.177 37.834 38.000 0.019 0.000 1.086 134 I HN 0.160 nan 8.210 nan 0.000 0.448 135 A N 1.348 124.182 122.820 0.023 0.000 2.425 135 A HA 0.237 4.559 4.320 0.004 0.000 0.249 135 A C 1.011 178.593 177.584 -0.004 0.000 1.084 135 A CA -0.216 51.846 52.037 0.041 0.000 0.781 135 A CB 0.351 19.387 19.000 0.059 0.000 1.019 135 A HN 0.398 nan 8.150 nan 0.000 0.490 136 E N 0.411 120.603 120.200 -0.014 0.000 2.150 136 E HA -0.067 4.285 4.350 0.004 0.000 0.193 136 E C 0.007 176.297 176.600 -0.517 0.000 0.985 136 E CA 1.433 57.688 56.400 -0.241 0.000 0.814 136 E CB 0.022 29.577 29.700 -0.242 0.000 0.752 136 E HN 0.716 nan 8.360 nan 0.000 0.466 137 H N -1.320 117.779 119.070 0.048 0.000 2.679 137 H HA 0.423 4.978 4.556 -0.002 0.000 0.360 137 H C -1.174 174.178 175.328 0.041 0.000 1.105 137 H CA -0.728 55.337 56.048 0.028 0.000 1.196 137 H CB 1.640 31.421 29.762 0.031 0.000 1.636 137 H HN -0.212 nan 8.280 nan 0.000 0.531 138 V N 2.926 122.922 119.914 0.136 0.000 2.483 138 V HA 0.219 4.341 4.120 0.004 0.000 0.297 138 V C -0.054 176.085 176.094 0.074 0.000 1.027 138 V CA -0.571 61.780 62.300 0.084 0.000 0.855 138 V CB 1.919 33.770 31.823 0.047 0.000 0.995 138 V HN 0.795 nan 8.190 nan 0.000 0.424 139 T N 4.608 119.198 114.554 0.061 0.000 2.821 139 T HA 0.340 4.693 4.350 0.004 0.000 0.307 139 T C -0.218 174.501 174.700 0.031 0.000 1.034 139 T CA -0.504 61.622 62.100 0.043 0.000 0.953 139 T CB 0.814 69.704 68.868 0.037 0.000 0.968 139 T HN 0.606 nan 8.240 nan 0.000 0.462 140 K N 5.178 125.594 120.400 0.028 0.000 2.266 140 K HA 0.415 4.738 4.320 0.004 0.000 0.274 140 K C -0.431 176.183 176.600 0.023 0.000 1.090 140 K CA -0.499 55.802 56.287 0.022 0.000 0.925 140 K CB -0.132 32.381 32.500 0.021 0.000 1.225 140 K HN 0.495 nan 8.250 nan 0.000 0.458 141 L N 3.512 124.749 121.223 0.023 0.000 2.436 141 L HA 0.259 4.601 4.340 0.004 0.000 0.265 141 L C 0.301 177.191 176.870 0.034 0.000 1.168 141 L CA -0.333 54.524 54.840 0.028 0.000 0.815 141 L CB 1.002 43.079 42.059 0.030 0.000 1.109 141 L HN 0.595 nan 8.230 nan 0.000 0.462 142 Q N 1.415 121.239 119.800 0.040 0.000 2.340 142 Q HA 0.619 4.961 4.340 0.004 0.000 0.268 142 Q C -0.604 175.432 176.000 0.060 0.000 1.031 142 Q CA -0.665 55.166 55.803 0.046 0.000 0.804 142 Q CB 2.513 31.275 28.738 0.041 0.000 1.286 142 Q HN 0.780 nan 8.270 nan 0.000 0.448 143 A N 2.102 124.968 122.820 0.076 0.000 2.301 143 A HA 0.661 4.983 4.320 0.004 0.000 0.287 143 A C -0.322 177.307 177.584 0.074 0.000 1.274 143 A CA -0.420 51.675 52.037 0.096 0.000 0.865 143 A CB 0.613 19.699 19.000 0.143 0.000 1.324 143 A HN 0.478 nan 8.150 nan 0.000 0.508 144 V N -0.298 119.658 119.914 0.070 0.000 2.435 144 V HA 0.272 4.394 4.120 0.004 0.000 0.290 144 V C 0.297 176.422 176.094 0.052 0.000 1.030 144 V CA -0.701 61.630 62.300 0.052 0.000 0.881 144 V CB 1.015 32.861 31.823 0.039 0.000 0.983 144 V HN 0.974 nan 8.190 nan 0.000 0.445 145 C N 5.007 124.339 119.300 0.053 0.000 2.638 145 C HA 0.145 4.607 4.460 0.004 0.000 0.410 145 C C 2.085 177.102 174.990 0.044 0.000 1.404 145 C CA 0.357 59.410 59.018 0.058 0.000 1.651 145 C CB -0.292 27.489 27.740 0.068 0.000 2.495 145 C HN 1.115 nan 8.230 nan 0.000 0.606 146 S N 3.922 119.646 115.700 0.040 0.000 2.481 146 S HA -0.075 4.397 4.470 0.004 0.000 0.231 146 S C 1.297 175.911 174.600 0.024 0.000 0.996 146 S CA 1.238 59.450 58.200 0.020 0.000 0.942 146 S CB -0.244 62.957 63.200 0.003 0.000 0.768 146 S HN 0.751 nan 8.310 nan 0.000 0.520 147 V N 1.736 121.673 119.914 0.039 0.000 2.300 147 V HA -0.084 4.039 4.120 0.004 0.000 0.241 147 V C 2.845 178.959 176.094 0.032 0.000 1.034 147 V CA 1.547 63.869 62.300 0.037 0.000 1.021 147 V CB -0.636 31.217 31.823 0.050 0.000 0.662 147 V HN 0.904 nan 8.190 nan 0.000 0.458 148 C N -1.020 118.303 119.300 0.039 0.000 3.065 148 C HA 0.676 5.138 4.460 0.004 0.000 0.285 148 C C 1.995 177.002 174.990 0.028 0.000 1.257 148 C CA 0.080 59.118 59.018 0.033 0.000 1.691 148 C CB 0.047 27.810 27.740 0.038 0.000 2.089 148 C HN 0.906 nan 8.230 nan 0.000 0.630 149 G N 1.671 110.489 108.800 0.031 0.000 2.258 149 G HA2 -0.227 3.735 3.960 0.004 0.000 0.233 149 G HA3 -0.227 3.735 3.960 0.004 0.000 0.233 149 G C 0.332 175.250 174.900 0.030 0.000 1.006 149 G CA 0.652 45.768 45.100 0.026 0.000 0.620 149 G HN 1.314 nan 8.290 nan 0.000 0.511 150 S N 0.936 116.657 115.700 0.036 0.000 2.634 150 S HA 0.674 5.147 4.470 0.004 0.000 0.261 150 S C -2.291 172.338 174.600 0.048 0.000 1.271 150 S CA -0.860 57.364 58.200 0.039 0.000 0.985 150 S CB 1.554 64.779 63.200 0.042 0.000 0.968 150 S HN 0.202 nan 8.310 nan 0.000 0.568 151 P HA 0.375 nan 4.420 nan 0.000 0.271 151 P C -0.849 176.485 177.300 0.056 0.000 1.216 151 P CA -0.161 62.968 63.100 0.049 0.000 0.776 151 P CB 0.396 32.122 31.700 0.043 0.000 0.881 152 A N 2.149 125.001 122.820 0.054 0.000 2.269 152 A HA 0.586 4.908 4.320 0.004 0.000 0.319 152 A C 0.637 178.243 177.584 0.036 0.000 1.110 152 A CA 0.066 52.134 52.037 0.052 0.000 0.847 152 A CB 0.504 19.540 19.000 0.060 0.000 1.161 152 A HN 0.542 nan 8.150 nan 0.000 0.497 153 S N -0.756 114.951 115.700 0.013 0.000 2.998 153 S HA 0.308 4.780 4.470 0.004 0.000 0.256 153 S C 0.037 174.607 174.600 -0.050 0.000 0.970 153 S CA -0.521 57.676 58.200 -0.005 0.000 1.238 153 S CB 0.209 63.407 63.200 -0.003 0.000 1.170 153 S HN 0.643 nan 8.310 nan 0.000 0.663 154 R N 0.973 121.418 120.500 -0.092 0.000 2.795 154 R HA 0.601 4.943 4.340 0.004 0.000 0.275 154 R C -1.235 174.993 176.300 -0.121 0.000 0.981 154 R CA -0.406 55.546 56.100 -0.247 0.000 0.917 154 R CB 1.257 31.166 30.300 -0.652 0.000 1.202 154 R HN 0.168 nan 8.270 nan 0.000 0.469 155 T N 2.049 116.563 114.554 -0.067 0.000 2.744 155 T HA 0.181 4.533 4.350 0.004 0.000 0.291 155 T C -0.049 174.790 174.700 0.232 0.000 0.957 155 T CA -0.473 61.713 62.100 0.142 0.000 1.002 155 T CB 1.220 70.238 68.868 0.249 0.000 0.919 155 T HN 0.268 nan 8.240 nan 0.000 0.468 156 Q N 3.001 122.962 119.800 0.268 0.000 2.296 156 Q HA 0.320 4.662 4.340 0.004 0.000 0.257 156 Q C -0.285 175.797 176.000 0.137 0.000 0.942 156 Q CA -0.415 55.571 55.803 0.305 0.000 0.939 156 Q CB 0.637 29.512 28.738 0.230 0.000 1.198 156 Q HN 0.497 nan 8.270 nan 0.000 0.429 157 R N 4.404 124.935 120.500 0.052 0.000 2.254 157 R HA 0.483 4.826 4.340 0.004 0.000 0.318 157 R C -1.072 175.052 176.300 -0.292 0.000 1.031 157 R CA -0.372 55.487 56.100 -0.402 0.000 0.905 157 R CB 0.512 30.382 30.300 -0.716 0.000 1.050 157 R HN 0.699 nan 8.270 nan 0.000 0.456 158 L N 6.116 127.133 121.223 -0.342 0.000 2.346 158 L HA 0.558 4.900 4.340 0.004 0.000 0.276 158 L C -0.542 176.193 176.870 -0.224 0.000 1.006 158 L CA -0.874 53.845 54.840 -0.202 0.000 0.817 158 L CB 2.085 44.072 42.059 -0.120 0.000 1.272 158 L HN 0.571 nan 8.230 nan 0.000 0.421 159 I N 2.267 122.745 120.570 -0.155 0.000 2.466 159 I HA 0.301 4.473 4.170 0.004 0.000 0.289 159 I C -0.555 175.517 176.117 -0.075 0.000 1.026 159 I CA -0.457 60.768 61.300 -0.124 0.000 1.078 159 I CB 1.800 39.725 38.000 -0.125 0.000 1.249 159 I HN 0.596 nan 8.210 nan 0.000 0.429 160 D N 4.701 125.066 120.400 -0.059 0.000 2.983 160 D HA -0.210 4.433 4.640 0.004 0.000 0.225 160 D C 1.156 177.436 176.300 -0.034 0.000 1.174 160 D CA 1.928 55.905 54.000 -0.038 0.000 0.831 160 D CB -1.032 39.750 40.800 -0.030 0.000 1.104 160 D HN 1.149 nan 8.370 nan 0.000 0.421 161 G N -1.466 107.309 108.800 -0.043 0.000 2.241 161 G HA2 -0.315 3.647 3.960 0.004 0.000 0.244 161 G HA3 -0.315 3.647 3.960 0.004 0.000 0.244 161 G C 0.022 174.904 174.900 -0.030 0.000 0.998 161 G CA 0.365 45.445 45.100 -0.033 0.000 0.621 161 G HN 0.413 nan 8.290 nan 0.000 0.519 162 E N 1.597 121.777 120.200 -0.033 0.000 2.277 162 E HA 0.420 4.773 4.350 0.004 0.000 0.274 162 E C -2.549 174.029 176.600 -0.036 0.000 1.022 162 E CA -2.174 54.210 56.400 -0.026 0.000 0.853 162 E CB 0.840 30.529 29.700 -0.019 0.000 1.086 162 E HN 0.100 nan 8.360 nan 0.000 0.397 163 P HA -0.090 nan 4.420 nan 0.000 0.261 163 P C -0.515 176.776 177.300 -0.014 0.000 1.173 163 P CA 0.549 63.640 63.100 -0.015 0.000 0.760 163 P CB 0.322 32.022 31.700 0.001 0.000 0.783 164 A N 3.857 126.654 122.820 -0.038 0.000 2.492 164 A HA 0.435 4.757 4.320 0.004 0.000 0.236 164 A C 0.679 178.321 177.584 0.097 0.000 1.078 164 A CA 0.274 52.286 52.037 -0.040 0.000 0.773 164 A CB -0.224 18.637 19.000 -0.231 0.000 1.023 164 A HN 0.591 nan 8.150 nan 0.000 0.504 165 A N 0.152 123.040 122.820 0.113 0.000 2.313 165 A HA 0.497 4.819 4.320 0.004 0.000 0.261 165 A C 0.750 178.522 177.584 0.314 0.000 1.090 165 A CA 0.007 52.151 52.037 0.179 0.000 0.807 165 A CB -0.144 18.934 19.000 0.130 0.000 1.055 165 A HN 1.294 nan 8.150 nan 0.000 0.492 166 F N 0.932 120.951 119.950 0.115 0.000 2.091 166 F HA -0.204 4.325 4.527 0.003 0.000 0.299 166 F C 1.776 177.629 175.800 0.089 0.000 1.103 166 F CA 2.668 60.700 58.000 0.052 0.000 1.228 166 F CB 0.173 39.162 39.000 -0.017 0.000 0.984 166 F HN 0.680 nan 8.300 nan 0.000 0.477 167 D N -1.344 119.202 120.400 0.243 0.000 2.427 167 D HA 0.006 4.648 4.640 0.004 0.000 0.224 167 D C -0.520 175.858 176.300 0.130 0.000 1.157 167 D CA -0.148 53.942 54.000 0.150 0.000 0.828 167 D CB -0.648 40.269 40.800 0.196 0.000 0.974 167 D HN 0.165 nan 8.370 nan 0.000 0.498 168 D N 2.870 123.378 120.400 0.180 0.000 2.383 168 D HA 0.186 4.828 4.640 0.004 0.000 0.252 168 D C -1.974 174.392 176.300 0.110 0.000 1.166 168 D CA -1.301 52.765 54.000 0.109 0.000 0.879 168 D CB 1.168 41.987 40.800 0.033 0.000 1.164 168 D HN 0.090 nan 8.370 nan 0.000 0.462 169 P HA 0.057 nan 4.420 nan 0.000 0.267 169 P C 1.039 178.373 177.300 0.057 0.000 1.201 169 P CA -0.119 63.015 63.100 0.056 0.000 0.775 169 P CB 0.739 32.456 31.700 0.029 0.000 0.854 170 I N 0.569 121.187 120.570 0.079 0.000 2.439 170 I HA -0.082 4.090 4.170 0.004 0.000 0.251 170 I C 0.889 177.035 176.117 0.048 0.000 1.139 170 I CA 1.145 62.504 61.300 0.098 0.000 1.438 170 I CB -0.257 37.824 38.000 0.134 0.000 1.085 170 I HN 0.232 nan 8.210 nan 0.000 0.427 171 I N 2.163 122.745 120.570 0.019 0.000 2.354 171 I HA 0.214 4.386 4.170 0.004 0.000 0.286 171 I C -0.992 175.123 176.117 -0.003 0.000 1.007 171 I CA -0.493 60.807 61.300 0.000 0.000 1.167 171 I CB 1.579 39.568 38.000 -0.018 0.000 1.320 171 I HN -0.068 nan 8.210 nan 0.000 0.458 172 L N 7.539 128.758 121.223 -0.007 0.000 2.276 172 L HA 0.344 4.686 4.340 0.004 0.000 0.286 172 L C 0.878 177.742 176.870 -0.011 0.000 1.024 172 L CA 0.139 54.971 54.840 -0.013 0.000 0.826 172 L CB 1.505 43.549 42.059 -0.025 0.000 1.211 172 L HN 0.397 nan 8.230 nan 0.000 0.422 173 V N 4.036 123.944 119.914 -0.011 0.000 2.214 173 V HA -0.215 3.907 4.120 0.004 0.000 0.247 173 V C 1.768 177.856 176.094 -0.009 0.000 1.051 173 V CA 2.413 64.707 62.300 -0.010 0.000 1.003 173 V CB -0.774 31.043 31.823 -0.010 0.000 0.635 173 V HN 0.955 nan 8.190 nan 0.000 0.447 174 G N -1.036 107.759 108.800 -0.009 0.000 3.233 174 G HA2 0.411 4.373 3.960 0.004 0.000 0.227 174 G HA3 0.411 4.373 3.960 0.004 0.000 0.227 174 G C 0.463 175.358 174.900 -0.009 0.000 1.175 174 G CA 0.506 45.602 45.100 -0.008 0.000 0.781 174 G HN 0.657 nan 8.290 nan 0.000 0.542 175 A N 0.796 123.608 122.820 -0.012 0.000 2.466 175 A HA 0.493 4.815 4.320 0.004 0.000 0.238 175 A C 1.007 178.581 177.584 -0.017 0.000 1.074 175 A CA 0.336 52.362 52.037 -0.019 0.000 0.774 175 A CB 0.254 19.236 19.000 -0.030 0.000 1.015 175 A HN 0.807 nan 8.150 nan 0.000 0.498 176 S N 1.568 117.254 115.700 -0.022 0.000 2.464 176 S HA 0.467 4.939 4.470 0.004 0.000 0.313 176 S C -0.286 174.289 174.600 -0.042 0.000 1.078 176 S CA -0.514 57.674 58.200 -0.021 0.000 1.096 176 S CB -0.126 63.064 63.200 -0.016 0.000 1.032 176 S HN 0.744 nan 8.310 nan 0.000 0.498 177 E N 1.843 122.019 120.200 -0.040 0.000 2.263 177 E HA 0.772 5.124 4.350 0.004 0.000 0.264 177 E C -0.757 175.803 176.600 -0.066 0.000 0.923 177 E CA -1.156 55.184 56.400 -0.099 0.000 0.802 177 E CB 1.774 31.395 29.700 -0.132 0.000 1.228 177 E HN 0.590 nan 8.360 nan 0.000 0.417 178 S N 0.391 115.982 115.700 -0.182 0.000 2.570 178 S HA 0.522 4.994 4.470 0.004 0.000 0.270 178 S C -1.655 172.797 174.600 -0.248 0.000 1.149 178 S CA -0.887 57.281 58.200 -0.054 0.000 0.837 178 S CB 0.719 63.915 63.200 -0.007 0.000 1.124 178 S HN 0.540 nan 8.310 nan 0.000 0.465 179 Y N 0.808 121.167 120.300 0.098 0.000 2.391 179 Y HA 0.613 5.165 4.550 0.003 0.000 0.341 179 Y C 0.031 176.071 175.900 0.234 0.000 0.965 179 Y CA -0.518 57.680 58.100 0.163 0.000 1.067 179 Y CB 2.073 40.643 38.460 0.183 0.000 1.199 179 Y HN 0.926 nan 8.280 nan 0.000 0.450 180 E N 3.498 123.871 120.200 0.289 0.000 2.356 180 E HA 0.547 4.899 4.350 0.004 0.000 0.275 180 E C -3.319 173.408 176.600 0.211 0.000 0.904 180 E CA -2.739 53.773 56.400 0.186 0.000 0.757 180 E CB 2.980 32.712 29.700 0.052 0.000 1.232 180 E HN 0.131 nan 8.360 nan 0.000 0.442 181 P HA 0.214 nan 4.420 nan 0.000 0.275 181 P C -0.887 176.474 177.300 0.102 0.000 1.228 181 P CA -0.371 62.821 63.100 0.154 0.000 0.786 181 P CB 0.851 32.645 31.700 0.158 0.000 0.927 182 R N 0.699 121.248 120.500 0.081 0.000 2.774 182 R HA 0.450 4.792 4.340 0.004 0.000 0.272 182 R C 0.044 176.377 176.300 0.056 0.000 1.000 182 R CA -0.732 55.418 56.100 0.084 0.000 0.906 182 R CB 1.440 31.821 30.300 0.135 0.000 1.227 182 R HN 0.664 nan 8.270 nan 0.000 0.468 183 C N -0.049 119.301 119.300 0.083 0.000 2.560 183 C HA 0.277 4.739 4.460 0.004 0.000 0.334 183 C C 2.005 177.039 174.990 0.072 0.000 1.404 183 C CA -0.548 58.520 59.018 0.083 0.000 2.410 183 C CB 0.202 28.026 27.740 0.139 0.000 2.268 183 C HN 1.048 nan 8.230 nan 0.000 0.673 184 R N 0.075 120.574 120.500 -0.001 0.000 2.189 184 R HA -0.050 4.292 4.340 0.004 0.000 0.218 184 R C 1.611 177.832 176.300 -0.133 0.000 1.074 184 R CA 1.467 57.514 56.100 -0.090 0.000 0.991 184 R CB -0.639 29.533 30.300 -0.214 0.000 0.883 184 R HN 0.878 nan 8.270 nan 0.000 0.457 185 H N 0.018 119.140 119.070 0.085 0.000 2.448 185 H HA 0.074 4.631 4.556 0.002 0.000 0.292 185 H C 1.746 177.119 175.328 0.075 0.000 1.035 185 H CA 1.278 57.367 56.048 0.068 0.000 1.349 185 H CB 0.220 30.010 29.762 0.048 0.000 1.425 185 H HN 0.284 nan 8.280 nan 0.000 0.539 186 C N 0.336 119.750 119.300 0.189 0.000 2.634 186 C HA 0.022 4.484 4.460 0.004 0.000 0.268 186 C C 1.271 176.358 174.990 0.162 0.000 1.322 186 C CA -0.444 58.661 59.018 0.145 0.000 1.737 186 C CB -1.173 26.642 27.740 0.126 0.000 1.976 186 C HN 0.420 nan 8.230 nan 0.000 0.547 187 H N 1.702 120.807 119.070 0.058 0.000 3.034 187 H HA 0.390 4.950 4.556 0.006 0.000 0.324 187 H C -0.074 175.288 175.328 0.057 0.000 1.015 187 H CA 0.388 56.471 56.048 0.058 0.000 1.429 187 H CB 0.307 30.096 29.762 0.046 0.000 1.429 187 H HN 0.404 nan 8.280 nan 0.000 0.585 188 A N 5.221 127.907 122.820 -0.223 0.000 2.357 188 A HA 0.523 4.845 4.320 0.004 0.000 0.295 188 A C -1.295 176.158 177.584 -0.219 0.000 1.121 188 A CA -0.659 51.279 52.037 -0.166 0.000 0.742 188 A CB 0.792 19.769 19.000 -0.039 0.000 1.181 188 A HN 0.495 nan 8.150 nan 0.000 0.454 189 V N 5.433 125.237 119.914 -0.183 0.000 2.327 189 V HA 0.395 4.517 4.120 0.004 0.000 0.272 189 V C -1.744 174.363 176.094 0.021 0.000 1.019 189 V CA -0.804 61.463 62.300 -0.054 0.000 0.814 189 V CB 0.565 32.360 31.823 -0.047 0.000 1.040 189 V HN 0.939 nan 8.190 nan 0.000 0.440 190 P HA 0.858 nan 4.420 nan 0.000 0.328 190 P C -0.480 176.859 177.300 0.065 0.000 1.305 190 P CA -0.440 62.681 63.100 0.034 0.000 0.745 190 P CB 1.680 33.393 31.700 0.022 0.000 1.462 191 A N 0.000 122.847 122.820 0.046 0.000 2.254 191 A HA 0.000 4.322 4.320 0.004 0.000 0.244 191 A CA 0.000 52.075 52.037 0.063 0.000 0.836 191 A CB 0.000 19.006 19.000 0.011 0.000 0.831 191 A HN 0.000 nan 8.150 nan 0.000 0.486