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 3aef_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.309 177.300 0.016 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.709 31.700 0.016 0.000 0.726 10 R N 1.089 121.601 120.500 0.020 0.000 2.625 10 R HA 0.495 4.835 4.340 -0.001 0.000 0.286 10 R C -0.843 175.473 176.300 0.028 0.000 1.406 10 R CA -0.340 55.772 56.100 0.019 0.000 1.052 10 R CB 0.973 31.284 30.300 0.018 0.000 1.203 10 R HN 0.355 nan 8.270 nan 0.000 0.502 11 I N 3.031 123.616 120.570 0.024 0.000 2.312 11 I HA 0.201 4.370 4.170 -0.001 0.000 0.291 11 I C 0.003 176.132 176.117 0.019 0.000 1.031 11 I CA -0.383 60.938 61.300 0.035 0.000 1.293 11 I CB 1.013 39.033 38.000 0.034 0.000 1.403 11 I HN 0.194 nan 8.210 nan 0.000 0.484 12 K N 7.156 127.578 120.400 0.037 0.000 2.206 12 K HA 0.438 4.757 4.320 -0.001 0.000 0.264 12 K C -0.950 175.623 176.600 -0.045 0.000 0.967 12 K CA -0.578 55.683 56.287 -0.043 0.000 0.844 12 K CB 1.006 33.465 32.500 -0.068 0.000 1.099 12 K HN 0.297 nan 8.250 nan 0.000 0.441 13 K N 3.347 123.655 120.400 -0.153 0.000 2.172 13 K HA 0.351 4.671 4.320 -0.001 0.000 0.276 13 K C -0.941 175.489 176.600 -0.283 0.000 1.013 13 K CA -0.362 55.872 56.287 -0.088 0.000 0.913 13 K CB 0.742 33.206 32.500 -0.061 0.000 1.055 13 K HN 0.340 nan 8.250 nan 0.000 0.461 14 F N 1.053 121.042 119.950 0.065 0.000 2.507 14 F HA 0.444 4.971 4.527 -0.001 0.000 0.325 14 F C -0.117 175.728 175.800 0.076 0.000 1.116 14 F CA -0.856 57.188 58.000 0.073 0.000 0.930 14 F CB 2.008 41.067 39.000 0.098 0.000 1.146 14 F HN 0.477 nan 8.300 nan 0.000 0.447 15 A N 5.428 128.347 122.820 0.166 0.000 2.285 15 A HA 0.838 5.158 4.320 -0.001 0.000 0.310 15 A C -0.855 176.737 177.584 0.014 0.000 1.266 15 A CA -0.442 51.631 52.037 0.060 0.000 0.832 15 A CB 0.191 19.186 19.000 -0.009 0.000 1.163 15 A HN 0.725 nan 8.150 nan 0.000 0.499 16 I N 1.642 122.238 120.570 0.043 0.000 2.530 16 I HA 0.234 4.404 4.170 -0.001 0.000 0.297 16 I C -0.497 175.588 176.117 -0.053 0.000 1.011 16 I CA -0.899 60.408 61.300 0.012 0.000 1.107 16 I CB 1.830 39.922 38.000 0.154 0.000 1.285 16 I HN 0.712 nan 8.210 nan 0.000 0.436 17 Y N 6.328 126.483 120.300 -0.241 0.000 2.569 17 Y HA 0.219 4.768 4.550 -0.001 0.000 0.332 17 Y C -0.187 175.670 175.900 -0.070 0.000 1.120 17 Y CA 0.165 58.163 58.100 -0.169 0.000 1.416 17 Y CB 0.176 38.582 38.460 -0.090 0.000 1.210 17 Y HN 0.404 nan 8.280 nan 0.000 0.528 18 R N 5.493 125.637 120.500 -0.593 0.000 2.637 18 R HA 0.385 4.724 4.340 -0.001 0.000 0.291 18 R C -1.954 174.069 176.300 -0.462 0.000 0.963 18 R CA -0.947 54.866 56.100 -0.477 0.000 0.901 18 R CB 1.455 31.338 30.300 -0.694 0.000 1.160 18 R HN 0.928 nan 8.270 nan 0.000 0.457 19 W N 2.016 123.141 121.300 -0.292 0.000 3.953 19 W HA 0.200 4.859 4.660 -0.001 0.000 0.286 19 W C -1.668 174.847 176.519 -0.007 0.000 1.256 19 W CA -0.519 56.742 57.345 -0.139 0.000 1.244 19 W CB 1.312 30.728 29.460 -0.073 0.000 1.262 19 W HN 0.383 nan 8.180 nan 0.000 0.522 20 D N 7.118 127.015 120.400 -0.838 0.000 2.440 20 D HA 0.391 5.030 4.640 -0.001 0.000 0.239 20 D C -1.423 174.120 176.300 -1.262 0.000 1.084 20 D CA -2.182 51.359 54.000 -0.765 0.000 0.843 20 D CB 2.642 43.230 40.800 -0.354 0.000 1.097 20 D HN 0.144 nan 8.370 nan 0.000 0.531 21 P HA 0.021 nan 4.420 nan 0.000 0.233 21 P C 0.214 177.290 177.300 -0.373 0.000 1.167 21 P CA 0.554 63.098 63.100 -0.926 0.000 0.770 21 P CB 0.713 32.137 31.700 -0.460 0.000 0.837 22 D N -0.822 119.391 120.400 -0.311 0.000 2.389 22 D HA 0.036 4.676 4.640 -0.001 0.000 0.206 22 D C 0.675 176.895 176.300 -0.134 0.000 1.055 22 D CA 0.243 54.145 54.000 -0.163 0.000 0.856 22 D CB 0.696 41.422 40.800 -0.123 0.000 0.957 22 D HN 0.221 nan 8.370 nan 0.000 0.509 23 K N 1.751 122.044 120.400 -0.177 0.000 2.227 23 K HA 0.192 4.511 4.320 -0.001 0.000 0.280 23 K C -0.490 176.066 176.600 -0.073 0.000 1.041 23 K CA -0.199 56.021 56.287 -0.112 0.000 0.905 23 K CB 1.021 33.454 32.500 -0.111 0.000 1.068 23 K HN -0.217 nan 8.250 nan 0.000 0.470 24 T N 2.097 116.632 114.554 -0.032 0.000 2.888 24 T HA 0.149 4.498 4.350 -0.001 0.000 0.301 24 T C 0.995 175.707 174.700 0.021 0.000 1.001 24 T CA 0.655 62.755 62.100 0.001 0.000 1.147 24 T CB 0.804 69.674 68.868 0.004 0.000 0.931 24 T HN 0.878 nan 8.240 nan 0.000 0.541 25 G N 2.702 111.536 108.800 0.057 0.000 2.153 25 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.252 25 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.252 25 G C -0.131 174.828 174.900 0.097 0.000 0.994 25 G CA 0.055 45.200 45.100 0.075 0.000 0.698 25 G HN 0.819 nan 8.290 nan 0.000 0.521 26 D N 0.692 121.162 120.400 0.117 0.000 2.304 26 D HA 0.544 5.183 4.640 -0.001 0.000 0.250 26 D C 0.685 177.208 176.300 0.372 0.000 1.107 26 D CA -0.012 54.087 54.000 0.165 0.000 0.885 26 D CB 0.580 41.406 40.800 0.044 0.000 1.192 26 D HN 0.659 nan 8.370 nan 0.000 0.436 27 K N 1.806 122.413 120.400 0.344 0.000 2.352 27 K HA 0.704 5.023 4.320 -0.001 0.000 0.240 27 K C -2.802 173.997 176.600 0.332 0.000 1.017 27 K CA -1.982 54.498 56.287 0.321 0.000 0.851 27 K CB 1.553 34.146 32.500 0.155 0.000 1.261 27 K HN 0.018 nan 8.250 nan 0.000 0.451 28 P HA 0.018 nan 4.420 nan 0.000 0.264 28 P C -1.183 176.053 177.300 -0.107 0.000 1.236 28 P CA 0.270 63.272 63.100 -0.163 0.000 0.811 28 P CB -0.098 31.491 31.700 -0.185 0.000 0.840 29 H N 2.454 121.426 119.070 -0.164 0.000 2.754 29 H HA 0.598 5.154 4.556 -0.001 0.000 0.352 29 H C -0.744 174.499 175.328 -0.141 0.000 1.213 29 H CA -1.150 54.836 56.048 -0.103 0.000 1.244 29 H CB 1.081 30.812 29.762 -0.053 0.000 1.843 29 H HN 0.087 nan 8.280 nan 0.000 0.587 30 M N 1.879 121.484 119.600 0.009 0.000 2.167 30 M HA 0.251 4.730 4.480 -0.001 0.000 0.333 30 M C -0.309 175.992 176.300 0.001 0.000 1.030 30 M CA -0.414 54.850 55.300 -0.059 0.000 0.963 30 M CB 1.633 34.215 32.600 -0.030 0.000 1.589 30 M HN 0.690 nan 8.290 nan 0.000 0.431 31 Q N 1.644 121.408 119.800 -0.061 0.000 2.241 31 Q HA 0.487 4.826 4.340 -0.001 0.000 0.254 31 Q C -0.913 174.904 176.000 -0.306 0.000 0.917 31 Q CA -0.212 55.491 55.803 -0.167 0.000 0.919 31 Q CB 1.370 29.985 28.738 -0.205 0.000 1.237 31 Q HN 0.675 nan 8.270 nan 0.000 0.434 32 T N 3.551 117.885 114.554 -0.366 0.000 2.829 32 T HA 0.477 4.826 4.350 -0.001 0.000 0.282 32 T C -1.087 173.348 174.700 -0.442 0.000 0.990 32 T CA -0.290 61.656 62.100 -0.256 0.000 1.028 32 T CB 0.400 69.205 68.868 -0.105 0.000 0.951 32 T HN 0.409 nan 8.240 nan 0.000 0.460 33 Y N 0.508 120.868 120.300 0.099 0.000 2.686 33 Y HA 0.607 5.157 4.550 -0.001 0.000 0.330 33 Y C 0.359 176.343 175.900 0.139 0.000 1.082 33 Y CA -1.350 56.811 58.100 0.102 0.000 1.158 33 Y CB 1.596 40.106 38.460 0.085 0.000 1.333 33 Y HN 0.655 nan 8.280 nan 0.000 0.519 34 E N 0.862 121.243 120.200 0.302 0.000 2.291 34 E HA 0.549 4.898 4.350 -0.001 0.000 0.276 34 E C -1.922 174.798 176.600 0.200 0.000 0.896 34 E CA -0.762 55.775 56.400 0.230 0.000 0.774 34 E CB 2.136 31.913 29.700 0.128 0.000 1.227 34 E HN 0.293 nan 8.360 nan 0.000 0.413 35 I N 2.417 123.128 120.570 0.235 0.000 2.436 35 I HA 0.221 4.390 4.170 -0.001 0.000 0.289 35 I C -0.583 175.617 176.117 0.138 0.000 1.010 35 I CA -0.926 60.480 61.300 0.177 0.000 1.098 35 I CB 1.610 39.736 38.000 0.209 0.000 1.266 35 I HN 0.719 nan 8.210 nan 0.000 0.434 36 D N 6.348 126.800 120.400 0.086 0.000 2.338 36 D HA 0.152 4.791 4.640 -0.001 0.000 0.255 36 D C 1.144 177.482 176.300 0.063 0.000 1.237 36 D CA 0.022 54.060 54.000 0.063 0.000 0.883 36 D CB 0.913 41.739 40.800 0.043 0.000 1.087 36 D HN 0.413 nan 8.370 nan 0.000 0.485 37 L N 3.329 124.592 121.223 0.067 0.000 2.362 37 L HA -0.098 4.241 4.340 -0.001 0.000 0.219 37 L C 1.739 178.633 176.870 0.039 0.000 1.134 37 L CA 0.409 55.286 54.840 0.063 0.000 0.807 37 L CB -0.379 41.718 42.059 0.063 0.000 0.927 37 L HN 0.410 nan 8.230 nan 0.000 0.447 38 N N 0.785 119.504 118.700 0.032 0.000 2.149 38 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 38 N C 0.600 176.122 175.510 0.020 0.000 1.019 38 N CA 1.282 54.346 53.050 0.023 0.000 0.857 38 N CB -0.066 38.433 38.487 0.020 0.000 0.997 38 N HN 0.429 nan 8.380 nan 0.000 0.426 39 N N -0.820 117.893 118.700 0.022 0.000 2.458 39 N HA 0.266 5.006 4.740 -0.001 0.000 0.274 39 N C -1.562 173.954 175.510 0.011 0.000 1.242 39 N CA -0.261 52.798 53.050 0.015 0.000 0.904 39 N CB 0.890 39.386 38.487 0.014 0.000 1.206 39 N HN 0.074 nan 8.380 nan 0.000 0.510 40 C N -0.075 119.233 119.300 0.013 0.000 2.891 40 C HA 0.609 5.068 4.460 -0.001 0.000 0.342 40 C C 0.770 175.764 174.990 0.007 0.000 1.126 40 C CA -0.578 58.443 59.018 0.005 0.000 1.322 40 C CB 0.124 27.871 27.740 0.012 0.000 1.763 40 C HN 0.504 nan 8.230 nan 0.000 0.491 41 G N 5.003 113.801 108.800 -0.003 0.000 2.559 41 G HA2 0.326 4.286 3.960 -0.001 0.000 0.235 41 G HA3 0.326 4.286 3.960 -0.001 0.000 0.235 41 G C -1.122 173.782 174.900 0.006 0.000 1.266 41 G CA -0.269 44.830 45.100 -0.001 0.000 0.847 41 G HN 0.692 nan 8.290 nan 0.000 0.583 42 P HA -0.011 nan 4.420 nan 0.000 0.233 42 P C 0.486 177.801 177.300 0.025 0.000 1.167 42 P CA 0.889 64.001 63.100 0.020 0.000 0.770 42 P CB 0.233 31.942 31.700 0.015 0.000 0.837 43 M N -1.021 118.584 119.600 0.009 0.000 2.444 43 M HA 0.128 4.607 4.480 -0.001 0.000 0.319 43 M C 1.682 177.974 176.300 -0.014 0.000 1.183 43 M CA -0.925 54.376 55.300 0.002 0.000 1.032 43 M CB 0.940 33.533 32.600 -0.011 0.000 1.569 43 M HN -0.348 nan 8.290 nan 0.000 0.468 44 V N 1.458 121.366 119.914 -0.010 0.000 2.407 44 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 44 V C 2.134 178.120 176.094 -0.181 0.000 1.055 44 V CA 1.437 63.709 62.300 -0.045 0.000 1.049 44 V CB -0.772 31.055 31.823 0.007 0.000 0.662 44 V HN 0.767 nan 8.190 nan 0.000 0.455 45 L N 0.320 121.451 121.223 -0.153 0.000 2.083 45 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 45 L C 2.176 178.939 176.870 -0.178 0.000 1.083 45 L CA 1.962 56.681 54.840 -0.202 0.000 0.752 45 L CB -0.815 41.179 42.059 -0.107 0.000 0.899 45 L HN 0.328 nan 8.230 nan 0.000 0.433 46 D N -0.045 120.285 120.400 -0.117 0.000 2.116 46 D HA -0.242 4.398 4.640 -0.001 0.000 0.193 46 D C 2.136 178.342 176.300 -0.157 0.000 0.998 46 D CA 1.665 55.609 54.000 -0.094 0.000 0.836 46 D CB -0.179 40.589 40.800 -0.054 0.000 0.951 46 D HN 0.524 nan 8.370 nan 0.000 0.449 47 A N 1.110 123.785 122.820 -0.242 0.000 1.858 47 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 47 A C 2.505 179.796 177.584 -0.489 0.000 1.190 47 A CA 1.025 52.807 52.037 -0.426 0.000 0.617 47 A CB -0.917 17.618 19.000 -0.774 0.000 0.827 47 A HN 0.178 nan 8.150 nan 0.000 0.443 48 L N -0.509 120.398 121.223 -0.528 0.000 1.990 48 L HA -0.259 4.081 4.340 -0.001 0.000 0.213 48 L C 2.576 179.280 176.870 -0.277 0.000 1.072 48 L CA 1.836 56.322 54.840 -0.590 0.000 0.755 48 L CB -0.720 40.738 42.059 -1.002 0.000 0.889 48 L HN 0.400 nan 8.230 nan 0.000 0.432 49 I N -0.372 120.131 120.570 -0.112 0.000 2.208 49 I HA -0.336 3.834 4.170 -0.001 0.000 0.245 49 I C 2.736 178.848 176.117 -0.008 0.000 1.097 49 I CA 1.447 62.806 61.300 0.098 0.000 1.363 49 I CB -0.402 37.643 38.000 0.075 0.000 1.051 49 I HN 0.270 nan 8.210 nan 0.000 0.413 50 K N 1.254 121.601 120.400 -0.088 0.000 2.026 50 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 50 K C 2.208 178.743 176.600 -0.108 0.000 1.048 50 K CA 2.029 58.263 56.287 -0.088 0.000 0.929 50 K CB -0.187 32.254 32.500 -0.098 0.000 0.713 50 K HN 0.383 nan 8.250 nan 0.000 0.439 51 I N -0.123 120.330 120.570 -0.195 0.000 2.315 51 I HA -0.164 4.005 4.170 -0.001 0.000 0.248 51 I C 2.062 178.068 176.117 -0.184 0.000 1.117 51 I CA 1.558 62.710 61.300 -0.246 0.000 1.404 51 I CB -0.399 37.288 38.000 -0.523 0.000 1.071 51 I HN -0.014 nan 8.210 nan 0.000 0.419 52 K N 1.369 121.701 120.400 -0.113 0.000 2.032 52 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 52 K C 1.795 178.377 176.600 -0.029 0.000 1.048 52 K CA 2.174 58.446 56.287 -0.025 0.000 0.927 52 K CB -0.375 32.191 32.500 0.111 0.000 0.712 52 K HN 0.385 nan 8.250 nan 0.000 0.441 53 N N 0.073 118.759 118.700 -0.024 0.000 2.457 53 N HA -0.041 4.699 4.740 -0.001 0.000 0.180 53 N C 0.594 176.093 175.510 -0.019 0.000 1.050 53 N CA 1.059 54.097 53.050 -0.020 0.000 0.906 53 N CB 0.401 38.879 38.487 -0.014 0.000 0.968 53 N HN 0.470 nan 8.380 nan 0.000 0.445 54 E N -1.465 118.720 120.200 -0.024 0.000 2.502 54 E HA 0.202 4.552 4.350 -0.001 0.000 0.206 54 E C 0.940 177.542 176.600 0.003 0.000 0.821 54 E CA -0.088 56.306 56.400 -0.010 0.000 1.354 54 E CB 0.749 30.443 29.700 -0.010 0.000 1.336 54 E HN 0.047 nan 8.360 nan 0.000 0.675 55 I N 0.654 121.221 120.570 -0.005 0.000 2.899 55 I HA 0.149 4.318 4.170 -0.001 0.000 0.257 55 I C 0.220 176.374 176.117 0.060 0.000 1.115 55 I CA 0.826 62.151 61.300 0.041 0.000 1.451 55 I CB -0.155 37.891 38.000 0.076 0.000 1.251 55 I HN -0.045 nan 8.210 nan 0.000 0.456 56 D N -0.041 120.371 120.400 0.019 0.000 2.738 56 D HA 0.148 4.787 4.640 -0.001 0.000 0.218 56 D C 0.182 176.483 176.300 0.003 0.000 1.345 56 D CA -0.085 53.946 54.000 0.050 0.000 0.943 56 D CB 1.314 42.218 40.800 0.173 0.000 1.514 56 D HN 0.015 nan 8.370 nan 0.000 0.585 57 S N 1.251 116.953 115.700 0.003 0.000 2.660 57 S HA 0.063 4.532 4.470 -0.001 0.000 0.227 57 S C 1.082 175.670 174.600 -0.021 0.000 0.948 57 S CA -0.151 58.038 58.200 -0.020 0.000 0.948 57 S CB 0.054 63.238 63.200 -0.026 0.000 0.779 57 S HN 0.389 nan 8.310 nan 0.000 0.487 58 T N 1.824 116.383 114.554 0.008 0.000 3.067 58 T HA 0.219 4.569 4.350 -0.001 0.000 0.257 58 T C 0.431 175.145 174.700 0.024 0.000 1.105 58 T CA -0.124 61.982 62.100 0.011 0.000 1.104 58 T CB -0.289 68.601 68.868 0.035 0.000 0.925 58 T HN 0.357 nan 8.240 nan 0.000 0.498 59 L N 3.514 124.763 121.223 0.044 0.000 2.638 59 L HA 0.160 4.499 4.340 -0.001 0.000 0.273 59 L C -0.249 176.675 176.870 0.089 0.000 1.147 59 L CA 0.762 55.668 54.840 0.111 0.000 0.941 59 L CB -0.308 41.814 42.059 0.105 0.000 1.251 59 L HN -0.054 nan 8.230 nan 0.000 0.479 60 T N 6.959 121.569 114.554 0.092 0.000 2.758 60 T HA 0.662 5.012 4.350 -0.001 0.000 0.285 60 T C -0.687 174.081 174.700 0.113 0.000 0.981 60 T CA -0.100 61.976 62.100 -0.040 0.000 0.965 60 T CB 0.305 69.158 68.868 -0.025 0.000 0.927 60 T HN 0.411 nan 8.240 nan 0.000 0.448 61 F N -0.210 119.743 119.950 0.006 0.000 2.713 61 F HA 0.671 5.197 4.527 -0.001 0.000 0.311 61 F C -0.693 175.111 175.800 0.006 0.000 1.141 61 F CA -1.683 56.322 58.000 0.009 0.000 0.939 61 F CB 1.263 40.258 39.000 -0.009 0.000 1.325 61 F HN 0.167 nan 8.300 nan 0.000 0.453 62 R N 2.162 122.800 120.500 0.230 0.000 2.357 62 R HA 0.693 5.032 4.340 -0.001 0.000 0.296 62 R C -0.535 175.894 176.300 0.216 0.000 1.052 62 R CA -0.888 55.294 56.100 0.137 0.000 0.988 62 R CB 1.255 31.620 30.300 0.109 0.000 1.025 62 R HN 0.850 nan 8.270 nan 0.000 0.469 63 R N 0.288 120.867 120.500 0.133 0.000 2.690 63 R HA 0.282 4.622 4.340 -0.001 0.000 0.269 63 R C -1.124 175.217 176.300 0.067 0.000 1.037 63 R CA -0.592 55.586 56.100 0.131 0.000 0.877 63 R CB 1.295 31.725 30.300 0.217 0.000 1.255 63 R HN 0.670 nan 8.270 nan 0.000 0.467 64 S N -0.069 115.663 115.700 0.054 0.000 4.193 64 S HA -0.030 4.439 4.470 -0.001 0.000 0.211 64 S C 1.512 176.129 174.600 0.029 0.000 1.162 64 S CA 0.644 58.864 58.200 0.034 0.000 1.039 64 S CB -0.725 62.492 63.200 0.028 0.000 1.371 64 S HN 0.872 nan 8.310 nan 0.000 0.550 65 C N 2.509 121.826 119.300 0.028 0.000 2.485 65 C HA 0.552 5.011 4.460 -0.001 0.000 0.278 65 C C 1.912 176.912 174.990 0.018 0.000 1.356 65 C CA 1.054 60.085 59.018 0.021 0.000 1.747 65 C CB -0.758 26.993 27.740 0.019 0.000 2.001 65 C HN 0.795 nan 8.230 nan 0.000 0.501 66 R N 1.488 122.000 120.500 0.020 0.000 3.785 66 R HA -0.220 4.120 4.340 -0.001 0.000 0.476 66 R C 0.987 177.292 176.300 0.007 0.000 0.905 66 R CA 2.152 58.261 56.100 0.014 0.000 1.412 66 R CB -2.059 28.249 30.300 0.014 0.000 2.077 66 R HN 0.933 nan 8.270 nan 0.000 0.504 67 E N -0.617 119.588 120.200 0.007 0.000 2.601 67 E HA 0.210 4.559 4.350 -0.001 0.000 0.219 67 E C 0.642 177.243 176.600 0.001 0.000 0.964 67 E CA 0.585 56.987 56.400 0.004 0.000 1.050 67 E CB 0.590 30.293 29.700 0.005 0.000 1.068 67 E HN 0.420 nan 8.360 nan 0.000 0.496 68 G N 1.926 110.727 108.800 0.002 0.000 2.326 68 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.286 68 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.286 68 G C 0.272 175.170 174.900 -0.005 0.000 1.096 68 G CA 0.603 45.701 45.100 -0.003 0.000 1.003 68 G HN 0.349 nan 8.290 nan 0.000 0.503 69 I N -1.886 118.685 120.570 0.002 0.000 4.774 69 I HA 0.152 4.321 4.170 -0.001 0.000 0.330 69 I C 2.536 178.660 176.117 0.011 0.000 1.287 69 I CA 0.652 61.954 61.300 0.003 0.000 1.311 69 I CB -0.699 37.306 38.000 0.008 0.000 1.315 69 I HN 0.501 nan 8.210 nan 0.000 0.459 70 C N 1.379 120.689 119.300 0.017 0.000 2.457 70 C HA 0.506 4.966 4.460 -0.001 0.000 0.278 70 C C 2.207 177.215 174.990 0.030 0.000 1.309 70 C CA 0.303 59.336 59.018 0.025 0.000 1.735 70 C CB -0.943 26.813 27.740 0.028 0.000 1.992 70 C HN 0.828 nan 8.230 nan 0.000 0.493 71 G N 0.549 109.362 108.800 0.022 0.000 2.148 71 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.254 71 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.254 71 G C 0.946 175.864 174.900 0.031 0.000 0.981 71 G CA 0.827 45.938 45.100 0.019 0.000 0.670 71 G HN 0.621 nan 8.290 nan 0.000 0.528 72 S N -0.616 115.110 115.700 0.043 0.000 2.368 72 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 72 S C 2.486 177.121 174.600 0.058 0.000 1.029 72 S CA 1.698 59.935 58.200 0.060 0.000 0.988 72 S CB -0.361 62.878 63.200 0.065 0.000 0.838 72 S HN 1.510 nan 8.310 nan 0.000 0.462 73 C N 2.389 121.718 119.300 0.049 0.000 2.454 73 C HA 0.746 5.205 4.460 -0.001 0.000 0.321 73 C C 1.029 176.025 174.990 0.009 0.000 1.299 73 C CA -1.565 57.482 59.018 0.048 0.000 1.683 73 C CB -2.349 25.413 27.740 0.037 0.000 1.772 73 C HN 0.391 nan 8.230 nan 0.000 0.596 74 A N 2.134 124.952 122.820 -0.004 0.000 2.511 74 A HA 0.586 4.906 4.320 -0.001 0.000 0.242 74 A C 0.035 177.602 177.584 -0.029 0.000 1.069 74 A CA 0.862 52.880 52.037 -0.031 0.000 0.763 74 A CB -0.111 18.850 19.000 -0.065 0.000 1.001 74 A HN 1.131 nan 8.150 nan 0.000 0.498 75 M N 1.284 120.867 119.600 -0.028 0.000 2.755 75 M HA 0.319 4.798 4.480 -0.001 0.000 0.276 75 M C -1.129 175.172 176.300 0.001 0.000 1.129 75 M CA -0.794 54.496 55.300 -0.015 0.000 0.832 75 M CB 1.414 34.009 32.600 -0.008 0.000 1.700 75 M HN 0.494 nan 8.290 nan 0.000 0.518 76 N N 2.539 121.253 118.700 0.024 0.000 2.415 76 N HA 0.269 5.009 4.740 -0.001 0.000 0.250 76 N C -1.447 174.123 175.510 0.101 0.000 1.127 76 N CA -0.044 53.039 53.050 0.055 0.000 0.945 76 N CB 0.407 38.924 38.487 0.049 0.000 1.196 76 N HN 0.605 nan 8.380 nan 0.000 0.499 77 I N 3.377 123.990 120.570 0.071 0.000 2.312 77 I HA 0.148 4.317 4.170 -0.001 0.000 0.290 77 I C 0.557 176.724 176.117 0.083 0.000 1.008 77 I CA -0.438 60.910 61.300 0.080 0.000 1.226 77 I CB 0.496 38.527 38.000 0.052 0.000 1.371 77 I HN 0.488 nan 8.210 nan 0.000 0.468 78 N N 5.764 124.531 118.700 0.110 0.000 2.714 78 N HA -0.232 4.508 4.740 -0.001 0.000 0.252 78 N C 1.113 176.666 175.510 0.072 0.000 1.014 78 N CA 1.115 54.219 53.050 0.091 0.000 0.735 78 N CB -0.706 37.813 38.487 0.053 0.000 0.924 78 N HN 1.153 nan 8.380 nan 0.000 0.540 79 G N -2.345 106.503 108.800 0.079 0.000 2.308 79 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.221 79 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.221 79 G C 0.309 175.233 174.900 0.040 0.000 1.032 79 G CA 0.385 45.512 45.100 0.045 0.000 0.623 79 G HN 0.899 nan 8.290 nan 0.000 0.506 80 G N 0.102 108.926 108.800 0.039 0.000 2.420 80 G HA2 0.539 4.498 3.960 -0.001 0.000 0.331 80 G HA3 0.539 4.498 3.960 -0.001 0.000 0.331 80 G C -0.618 174.296 174.900 0.023 0.000 1.168 80 G CA -0.488 44.629 45.100 0.028 0.000 0.936 80 G HN 0.255 nan 8.290 nan 0.000 0.479 81 N N 1.034 119.742 118.700 0.012 0.000 2.442 81 N HA 0.412 5.151 4.740 -0.001 0.000 0.265 81 N C 0.539 176.039 175.510 -0.015 0.000 1.138 81 N CA 0.067 53.114 53.050 -0.005 0.000 0.956 81 N CB 1.467 39.942 38.487 -0.020 0.000 1.067 81 N HN 0.749 nan 8.380 nan 0.000 0.474 82 T N -1.844 112.701 114.554 -0.015 0.000 2.626 82 T HA 0.542 4.891 4.350 -0.001 0.000 0.299 82 T C -0.468 174.219 174.700 -0.023 0.000 1.181 82 T CA -0.873 61.215 62.100 -0.020 0.000 1.053 82 T CB 0.564 69.425 68.868 -0.012 0.000 1.566 82 T HN 0.151 nan 8.240 nan 0.000 0.486 83 L N 1.439 122.649 121.223 -0.021 0.000 2.275 83 L HA 0.652 4.991 4.340 -0.001 0.000 0.288 83 L C 1.641 178.498 176.870 -0.021 0.000 1.046 83 L CA -0.982 53.846 54.840 -0.020 0.000 0.805 83 L CB 1.262 43.310 42.059 -0.017 0.000 1.193 83 L HN 1.004 nan 8.230 nan 0.000 0.426 84 A N 1.963 124.763 122.820 -0.032 0.000 2.067 84 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 84 A C 2.028 179.586 177.584 -0.042 0.000 1.158 84 A CA 1.415 53.423 52.037 -0.048 0.000 0.661 84 A CB -0.699 18.241 19.000 -0.101 0.000 0.801 84 A HN 0.991 nan 8.150 nan 0.000 0.452 85 C N -3.645 115.637 119.300 -0.030 0.000 2.562 85 C HA 0.253 4.712 4.460 -0.001 0.000 0.266 85 C C 2.004 176.987 174.990 -0.012 0.000 1.382 85 C CA 1.114 60.120 59.018 -0.020 0.000 1.742 85 C CB -1.248 26.488 27.740 -0.008 0.000 1.812 85 C HN 0.402 nan 8.230 nan 0.000 0.559 86 T N -0.405 114.143 114.554 -0.011 0.000 2.958 86 T HA 0.225 4.574 4.350 -0.001 0.000 0.256 86 T C 0.484 175.182 174.700 -0.005 0.000 0.983 86 T CA -0.129 61.966 62.100 -0.008 0.000 0.924 86 T CB -0.094 68.768 68.868 -0.010 0.000 1.136 86 T HN 0.587 nan 8.240 nan 0.000 0.506 87 R N 2.305 122.803 120.500 -0.003 0.000 2.312 87 R HA 0.454 4.793 4.340 -0.001 0.000 0.311 87 R C -0.478 175.830 176.300 0.013 0.000 1.004 87 R CA -0.514 55.589 56.100 0.005 0.000 0.902 87 R CB 0.449 30.754 30.300 0.008 0.000 1.073 87 R HN 0.104 nan 8.270 nan 0.000 0.457 88 R N 4.254 124.764 120.500 0.016 0.000 2.539 88 R HA 0.261 4.601 4.340 -0.001 0.000 0.275 88 R C 0.002 176.327 176.300 0.041 0.000 1.077 88 R CA -0.529 55.586 56.100 0.025 0.000 1.097 88 R CB 0.517 30.828 30.300 0.018 0.000 1.018 88 R HN 0.557 nan 8.270 nan 0.000 0.483 89 I N 1.638 122.247 120.570 0.064 0.000 2.648 89 I HA -0.093 4.077 4.170 -0.001 0.000 0.284 89 I C 0.707 176.846 176.117 0.036 0.000 1.153 89 I CA 0.106 61.460 61.300 0.091 0.000 1.426 89 I CB 0.280 38.382 38.000 0.170 0.000 1.381 89 I HN 0.407 nan 8.210 nan 0.000 0.571 90 D N 5.301 125.703 120.400 0.003 0.000 2.342 90 D HA -0.025 4.615 4.640 -0.001 0.000 0.260 90 D C 1.422 177.705 176.300 -0.028 0.000 1.278 90 D CA -0.005 53.984 54.000 -0.018 0.000 0.910 90 D CB 0.998 41.777 40.800 -0.036 0.000 1.079 90 D HN 0.683 nan 8.370 nan 0.000 0.496 91 T N 1.095 115.643 114.554 -0.011 0.000 2.946 91 T HA -0.198 4.152 4.350 -0.001 0.000 0.271 91 T C 0.979 175.666 174.700 -0.021 0.000 1.104 91 T CA 0.120 62.215 62.100 -0.008 0.000 1.114 91 T CB -0.342 68.527 68.868 0.001 0.000 0.867 91 T HN 0.345 nan 8.240 nan 0.000 0.513 92 N N 0.909 119.592 118.700 -0.029 0.000 2.429 92 N HA 0.145 4.884 4.740 -0.001 0.000 0.271 92 N C 0.845 176.324 175.510 -0.051 0.000 1.272 92 N CA -0.172 52.857 53.050 -0.034 0.000 0.921 92 N CB 0.204 38.672 38.487 -0.031 0.000 1.128 92 N HN 0.281 nan 8.380 nan 0.000 0.481 93 L N 1.896 123.095 121.223 -0.041 0.000 2.341 93 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 93 L C 0.728 177.569 176.870 -0.050 0.000 1.115 93 L CA 0.448 55.259 54.840 -0.049 0.000 0.820 93 L CB -0.121 41.921 42.059 -0.028 0.000 0.944 93 L HN 0.556 nan 8.230 nan 0.000 0.452 94 D N 0.294 120.670 120.400 -0.039 0.000 2.363 94 D HA 0.020 4.659 4.640 -0.001 0.000 0.226 94 D C 0.443 176.719 176.300 -0.040 0.000 1.020 94 D CA 0.699 54.679 54.000 -0.033 0.000 0.892 94 D CB 0.093 40.880 40.800 -0.022 0.000 0.900 94 D HN 0.271 nan 8.370 nan 0.000 0.531 95 K N 0.440 120.804 120.400 -0.059 0.000 2.259 95 K HA 0.467 4.786 4.320 -0.001 0.000 0.252 95 K C -0.947 175.585 176.600 -0.114 0.000 0.936 95 K CA -0.874 55.372 56.287 -0.069 0.000 0.810 95 K CB 3.449 35.912 32.500 -0.062 0.000 1.143 95 K HN -0.181 nan 8.250 nan 0.000 0.427 96 V N 1.842 121.694 119.914 -0.104 0.000 2.398 96 V HA 0.240 4.360 4.120 -0.001 0.000 0.286 96 V C -0.405 175.597 176.094 -0.154 0.000 1.026 96 V CA -0.287 61.925 62.300 -0.146 0.000 0.868 96 V CB 1.566 33.340 31.823 -0.082 0.000 0.982 96 V HN 0.746 nan 8.190 nan 0.000 0.443 97 S N 6.929 122.453 115.700 -0.294 0.000 2.466 97 S HA 0.234 4.704 4.470 -0.001 0.000 0.286 97 S C 0.021 174.611 174.600 -0.015 0.000 1.221 97 S CA -0.020 58.071 58.200 -0.183 0.000 1.091 97 S CB -0.222 62.776 63.200 -0.337 0.000 0.956 97 S HN 0.749 nan 8.310 nan 0.000 0.501 98 K N 4.086 124.503 120.400 0.028 0.000 2.262 98 K HA 0.390 4.709 4.320 -0.001 0.000 0.282 98 K C -0.618 176.008 176.600 0.042 0.000 1.066 98 K CA -0.109 56.199 56.287 0.035 0.000 0.901 98 K CB 0.804 33.392 32.500 0.145 0.000 1.089 98 K HN 0.513 nan 8.250 nan 0.000 0.476 99 I N 3.837 124.356 120.570 -0.085 0.000 2.406 99 I HA 0.333 4.502 4.170 -0.001 0.000 0.290 99 I C -0.812 175.171 176.117 -0.224 0.000 0.999 99 I CA -0.868 60.406 61.300 -0.044 0.000 1.124 99 I CB 0.868 38.878 38.000 0.016 0.000 1.289 99 I HN 0.470 nan 8.210 nan 0.000 0.441 100 Y N 6.105 126.427 120.300 0.037 0.000 2.605 100 Y HA 0.526 5.075 4.550 -0.001 0.000 0.343 100 Y C -2.380 173.455 175.900 -0.109 0.000 1.036 100 Y CA -2.304 55.779 58.100 -0.028 0.000 1.065 100 Y CB 1.872 40.283 38.460 -0.081 0.000 1.288 100 Y HN 0.335 nan 8.280 nan 0.000 0.481 101 P HA 0.169 nan 4.420 nan 0.000 0.276 101 P C -0.588 176.641 177.300 -0.119 0.000 1.252 101 P CA -0.407 62.627 63.100 -0.111 0.000 0.802 101 P CB 0.975 32.549 31.700 -0.209 0.000 1.035 102 L N 1.722 122.889 121.223 -0.093 0.000 2.628 102 L HA -0.027 4.312 4.340 -0.001 0.000 0.292 102 L C -1.773 175.022 176.870 -0.126 0.000 1.250 102 L CA -0.975 53.812 54.840 -0.089 0.000 0.892 102 L CB -0.855 41.146 42.059 -0.096 0.000 1.138 102 L HN 0.256 nan 8.230 nan 0.000 0.502 103 P HA -0.035 nan 4.420 nan 0.000 0.268 103 P C -0.108 177.046 177.300 -0.243 0.000 1.205 103 P CA 0.199 63.156 63.100 -0.239 0.000 0.771 103 P CB 0.290 31.888 31.700 -0.170 0.000 0.858 104 H N 1.758 120.498 119.070 -0.550 0.000 2.750 104 H HA -0.144 4.411 4.556 -0.001 0.000 0.327 104 H C -1.113 174.022 175.328 -0.322 0.000 1.199 104 H CA 0.681 56.427 56.048 -0.503 0.000 1.149 104 H CB -0.969 28.392 29.762 -0.668 0.000 1.543 104 H HN 0.337 nan 8.280 nan 0.000 0.427 105 M N 1.165 120.583 119.600 -0.304 0.000 2.550 105 M HA 0.192 4.671 4.480 -0.001 0.000 0.292 105 M C -0.113 175.981 176.300 -0.343 0.000 1.221 105 M CA -0.834 54.319 55.300 -0.244 0.000 0.873 105 M CB 1.571 34.114 32.600 -0.096 0.000 1.727 105 M HN 0.074 nan 8.290 nan 0.000 0.459 106 Y N 0.799 121.064 120.300 -0.058 0.000 2.496 106 Y HA 0.204 4.753 4.550 -0.001 0.000 0.334 106 Y C 0.583 176.460 175.900 -0.037 0.000 1.080 106 Y CA -0.269 57.791 58.100 -0.067 0.000 1.355 106 Y CB 0.263 38.708 38.460 -0.024 0.000 1.193 106 Y HN 0.244 nan 8.280 nan 0.000 0.523 107 V N 6.577 126.530 119.914 0.064 0.000 2.389 107 V HA 0.001 4.120 4.120 -0.001 0.000 0.264 107 V C 1.166 177.428 176.094 0.279 0.000 1.049 107 V CA -0.003 62.370 62.300 0.121 0.000 0.932 107 V CB 0.307 32.199 31.823 0.114 0.000 1.011 107 V HN 0.858 nan 8.190 nan 0.000 0.475 108 I N 3.179 123.921 120.570 0.286 0.000 2.202 108 I HA -0.028 4.142 4.170 -0.001 0.000 0.242 108 I C 1.173 177.554 176.117 0.441 0.000 1.091 108 I CA 1.332 62.824 61.300 0.320 0.000 1.368 108 I CB 0.082 38.201 38.000 0.199 0.000 1.058 108 I HN 0.544 nan 8.210 nan 0.000 0.410 109 K N 1.351 121.977 120.400 0.376 0.000 2.582 109 K HA 0.067 4.386 4.320 -0.001 0.000 0.259 109 K C -1.468 175.321 176.600 0.315 0.000 0.973 109 K CA -0.663 55.818 56.287 0.323 0.000 0.880 109 K CB 0.848 33.415 32.500 0.110 0.000 1.310 109 K HN 0.209 nan 8.250 nan 0.000 0.443 110 D N 5.768 126.416 120.400 0.413 0.000 3.888 110 D HA -0.247 4.392 4.640 -0.001 0.000 0.110 110 D C 0.887 177.366 176.300 0.299 0.000 0.927 110 D CA 1.669 55.923 54.000 0.424 0.000 0.508 110 D CB 0.146 41.120 40.800 0.289 0.000 1.015 110 D HN 0.819 nan 8.370 nan 0.000 0.499 111 L N -1.392 119.984 121.223 0.254 0.000 5.360 111 L HA -0.320 4.019 4.340 -0.001 0.000 0.435 111 L C 0.533 177.476 176.870 0.123 0.000 0.974 111 L CA 1.601 56.530 54.840 0.147 0.000 1.285 111 L CB -1.531 40.634 42.059 0.176 0.000 1.652 111 L HN 0.493 nan 8.230 nan 0.000 0.666 112 V N 1.438 121.441 119.914 0.147 0.000 2.320 112 V HA 0.394 4.513 4.120 -0.001 0.000 0.265 112 V C -1.938 174.222 176.094 0.109 0.000 1.048 112 V CA -1.025 61.348 62.300 0.122 0.000 0.865 112 V CB 0.789 32.686 31.823 0.123 0.000 1.043 112 V HN -0.036 nan 8.190 nan 0.000 0.474 113 P HA 0.292 nan 4.420 nan 0.000 0.299 113 P C -0.764 176.573 177.300 0.062 0.000 1.323 113 P CA -0.638 62.490 63.100 0.047 0.000 0.896 113 P CB 1.355 33.044 31.700 -0.019 0.000 1.081 114 D N 2.767 123.229 120.400 0.103 0.000 2.368 114 D HA 0.024 4.663 4.640 -0.001 0.000 0.268 114 D C 0.538 176.877 176.300 0.065 0.000 1.298 114 D CA 0.300 54.369 54.000 0.115 0.000 0.938 114 D CB 0.161 41.058 40.800 0.161 0.000 1.101 114 D HN 0.298 nan 8.370 nan 0.000 0.509 115 L N 2.858 124.077 121.223 -0.006 0.000 2.700 115 L HA 0.034 4.373 4.340 -0.001 0.000 0.234 115 L C 2.193 178.934 176.870 -0.214 0.000 1.156 115 L CA -0.213 54.502 54.840 -0.208 0.000 0.946 115 L CB 0.101 41.842 42.059 -0.529 0.000 1.216 115 L HN 0.229 nan 8.230 nan 0.000 0.493 116 S N 0.723 116.467 115.700 0.073 0.000 2.365 116 S HA -0.242 4.227 4.470 -0.001 0.000 0.225 116 S C 1.768 176.471 174.600 0.171 0.000 1.039 116 S CA 2.158 60.477 58.200 0.199 0.000 1.033 116 S CB -0.298 63.003 63.200 0.169 0.000 0.887 116 S HN 0.552 nan 8.310 nan 0.000 0.447 117 N N 0.767 119.554 118.700 0.145 0.000 2.142 117 N HA -0.075 4.664 4.740 -0.001 0.000 0.186 117 N C 1.450 177.069 175.510 0.181 0.000 1.023 117 N CA 1.043 54.185 53.050 0.154 0.000 0.852 117 N CB -0.458 38.123 38.487 0.157 0.000 0.998 117 N HN 0.323 nan 8.380 nan 0.000 0.424 118 F N 0.470 120.424 119.950 0.006 0.000 2.043 118 F HA -0.236 4.290 4.527 -0.001 0.000 0.297 118 F C 1.587 177.410 175.800 0.038 0.000 1.121 118 F CA 1.682 59.665 58.000 -0.029 0.000 1.199 118 F CB -0.862 38.001 39.000 -0.228 0.000 0.968 118 F HN 0.081 nan 8.300 nan 0.000 0.478 119 Y N 0.473 120.857 120.300 0.139 0.000 2.207 119 Y HA -0.125 4.424 4.550 -0.001 0.000 0.287 119 Y C 2.638 178.577 175.900 0.066 0.000 1.156 119 Y CA 0.773 58.915 58.100 0.070 0.000 1.182 119 Y CB -1.775 36.778 38.460 0.155 0.000 0.979 119 Y HN 0.184 nan 8.280 nan 0.000 0.521 120 A N 0.011 122.959 122.820 0.213 0.000 1.877 120 A HA -0.283 4.036 4.320 -0.001 0.000 0.216 120 A C 2.179 179.801 177.584 0.064 0.000 1.186 120 A CA 1.896 54.009 52.037 0.126 0.000 0.620 120 A CB -0.834 18.230 19.000 0.108 0.000 0.822 120 A HN 0.524 nan 8.150 nan 0.000 0.443 121 Q N -2.031 117.791 119.800 0.036 0.000 2.096 121 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 121 Q C 2.026 178.018 176.000 -0.013 0.000 0.982 121 Q CA 1.992 57.791 55.803 -0.006 0.000 0.850 121 Q CB -0.401 28.324 28.738 -0.022 0.000 0.901 121 Q HN 0.815 nan 8.270 nan 0.000 0.422 122 Y N 1.519 121.712 120.300 -0.179 0.000 2.128 122 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 122 Y C 2.165 178.025 175.900 -0.067 0.000 1.154 122 Y CA 1.803 59.816 58.100 -0.146 0.000 1.149 122 Y CB -0.124 38.239 38.460 -0.161 0.000 0.976 122 Y HN -0.085 nan 8.280 nan 0.000 0.505 123 K N -0.162 120.191 120.400 -0.078 0.000 2.152 123 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 123 K C 2.201 178.715 176.600 -0.143 0.000 1.048 123 K CA 1.503 57.709 56.287 -0.136 0.000 0.933 123 K CB -0.326 32.168 32.500 -0.011 0.000 0.721 123 K HN 0.473 nan 8.250 nan 0.000 0.447 124 S N 0.525 116.167 115.700 -0.098 0.000 2.515 124 S HA -0.080 4.389 4.470 -0.001 0.000 0.231 124 S C 1.635 176.162 174.600 -0.122 0.000 0.987 124 S CA 0.687 58.839 58.200 -0.081 0.000 0.936 124 S CB -0.523 62.654 63.200 -0.039 0.000 0.766 124 S HN 0.510 nan 8.310 nan 0.000 0.528 125 I N -1.897 118.564 120.570 -0.182 0.000 3.976 125 I HA 0.418 4.588 4.170 -0.001 0.000 0.337 125 I C -0.442 175.451 176.117 -0.374 0.000 1.359 125 I CA -0.471 60.706 61.300 -0.205 0.000 1.098 125 I CB -0.613 37.307 38.000 -0.133 0.000 1.027 125 I HN 0.019 nan 8.210 nan 0.000 0.394 126 E N 1.996 121.908 120.200 -0.480 0.000 2.393 126 E HA -0.136 4.213 4.350 -0.001 0.000 0.169 126 E C -2.161 173.642 176.600 -1.329 0.000 1.591 126 E CA -0.033 55.833 56.400 -0.891 0.000 0.661 126 E CB -0.915 28.275 29.700 -0.849 0.000 1.097 126 E HN 0.440 nan 8.360 nan 0.000 0.356 127 P HA 0.068 nan 4.420 nan 0.000 0.231 127 P C -1.160 175.546 177.300 -0.990 0.000 1.811 127 P CA 0.389 62.937 63.100 -0.919 0.000 1.051 127 P CB -0.615 30.780 31.700 -0.509 0.000 1.951 128 Y N -1.406 117.953 120.300 -1.569 0.000 2.641 128 Y HA 0.344 4.893 4.550 -0.001 0.000 0.333 128 Y C -0.933 174.183 175.900 -1.307 0.000 1.174 128 Y CA -1.829 55.496 58.100 -1.292 0.000 1.057 128 Y CB 0.524 38.660 38.460 -0.540 0.000 1.322 128 Y HN -0.173 nan 8.280 nan 0.000 0.457 129 L N 3.475 124.435 121.223 -0.439 0.000 2.534 129 L HA 0.193 4.532 4.340 -0.001 0.000 0.271 129 L C -0.506 176.355 176.870 -0.016 0.000 1.178 129 L CA 0.320 55.130 54.840 -0.050 0.000 0.907 129 L CB 0.428 42.619 42.059 0.220 0.000 1.164 129 L HN 0.706 nan 8.230 nan 0.000 0.482 130 K N 5.584 125.946 120.400 -0.063 0.000 2.244 130 K HA 0.450 4.769 4.320 -0.001 0.000 0.260 130 K C -0.879 175.767 176.600 0.076 0.000 0.951 130 K CA -0.943 55.273 56.287 -0.118 0.000 0.826 130 K CB 2.310 34.502 32.500 -0.514 0.000 1.108 130 K HN 0.380 nan 8.250 nan 0.000 0.433 131 K N 2.511 122.966 120.400 0.091 0.000 2.324 131 K HA 0.267 4.587 4.320 -0.001 0.000 0.253 131 K C 0.653 177.423 176.600 0.283 0.000 0.932 131 K CA -0.722 55.668 56.287 0.171 0.000 0.799 131 K CB 2.000 34.547 32.500 0.079 0.000 1.154 131 K HN 0.338 nan 8.250 nan 0.000 0.425 132 K N 0.534 121.097 120.400 0.272 0.000 2.057 132 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 132 K C 0.232 176.903 176.600 0.118 0.000 1.049 132 K CA 1.355 57.760 56.287 0.197 0.000 0.931 132 K CB 0.125 32.644 32.500 0.031 0.000 0.714 132 K HN 0.512 nan 8.250 nan 0.000 0.440 133 D N 1.082 121.529 120.400 0.078 0.000 2.460 133 D HA 0.090 4.729 4.640 -0.001 0.000 0.232 133 D C -0.432 175.908 176.300 0.067 0.000 1.079 133 D CA -0.179 53.856 54.000 0.059 0.000 0.864 133 D CB 0.910 41.733 40.800 0.039 0.000 1.048 133 D HN -0.027 nan 8.370 nan 0.000 0.523 134 E N 0.610 120.848 120.200 0.064 0.000 2.463 134 E HA 0.039 4.388 4.350 -0.001 0.000 0.193 134 E C 1.450 178.083 176.600 0.055 0.000 1.041 134 E CA 0.001 56.440 56.400 0.064 0.000 0.879 134 E CB 0.227 29.949 29.700 0.038 0.000 0.997 134 E HN 0.284 nan 8.360 nan 0.000 0.478 135 S N 0.124 115.853 115.700 0.049 0.000 2.496 135 S HA -0.036 4.433 4.470 -0.001 0.000 0.224 135 S C 1.535 176.161 174.600 0.043 0.000 0.996 135 S CA 0.158 58.381 58.200 0.037 0.000 0.927 135 S CB 0.022 63.239 63.200 0.029 0.000 0.774 135 S HN 0.049 nan 8.310 nan 0.000 0.524 136 Q N 1.539 121.379 119.800 0.067 0.000 2.319 136 Q HA 0.185 4.525 4.340 -0.001 0.000 0.202 136 Q C 0.321 176.368 176.000 0.078 0.000 0.896 136 Q CA 0.101 55.947 55.803 0.073 0.000 0.942 136 Q CB 0.102 28.895 28.738 0.092 0.000 1.083 136 Q HN 0.944 nan 8.270 nan 0.000 0.510 137 E N -0.562 119.689 120.200 0.085 0.000 2.398 137 E HA 0.251 4.601 4.350 -0.001 0.000 0.263 137 E C 0.700 177.291 176.600 -0.015 0.000 1.046 137 E CA 0.593 57.028 56.400 0.058 0.000 0.908 137 E CB 0.404 30.157 29.700 0.089 0.000 0.963 137 E HN 0.168 nan 8.360 nan 0.000 0.431 138 G N 2.956 111.709 108.800 -0.078 0.000 2.234 138 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.260 138 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.260 138 G C 0.856 175.714 174.900 -0.070 0.000 0.987 138 G CA 0.678 45.731 45.100 -0.079 0.000 0.625 138 G HN 0.566 nan 8.290 nan 0.000 0.532 139 K N -0.764 119.602 120.400 -0.056 0.000 2.017 139 K HA 0.154 4.473 4.320 -0.001 0.000 0.207 139 K C 1.045 177.613 176.600 -0.053 0.000 1.035 139 K CA 0.741 57.005 56.287 -0.038 0.000 0.947 139 K CB -0.084 32.410 32.500 -0.010 0.000 0.749 139 K HN 0.329 nan 8.250 nan 0.000 0.443 140 Q N 1.131 120.895 119.800 -0.060 0.000 2.351 140 Q HA 0.124 4.463 4.340 -0.001 0.000 0.273 140 Q C -0.782 175.131 176.000 -0.145 0.000 1.077 140 Q CA -0.410 55.356 55.803 -0.061 0.000 0.843 140 Q CB 2.101 30.837 28.738 -0.003 0.000 1.367 140 Q HN 0.257 nan 8.270 nan 0.000 0.449 141 Q N 0.955 120.688 119.800 -0.112 0.000 2.313 141 Q HA 0.217 4.557 4.340 -0.001 0.000 0.266 141 Q C -0.895 175.085 176.000 -0.034 0.000 0.989 141 Q CA -0.009 55.707 55.803 -0.146 0.000 0.890 141 Q CB 0.216 28.910 28.738 -0.073 0.000 1.200 141 Q HN 0.475 nan 8.270 nan 0.000 0.396 142 Y N 2.229 122.537 120.300 0.013 0.000 2.425 142 Y HA 0.132 4.682 4.550 -0.001 0.000 0.331 142 Y C 0.190 176.095 175.900 0.008 0.000 1.157 142 Y CA -0.918 57.191 58.100 0.015 0.000 1.372 142 Y CB 0.594 39.069 38.460 0.025 0.000 1.253 142 Y HN 0.472 nan 8.280 nan 0.000 0.536 143 L N 3.641 124.970 121.223 0.178 0.000 2.326 143 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 143 L C -0.245 176.668 176.870 0.072 0.000 1.092 143 L CA -0.179 54.715 54.840 0.091 0.000 0.810 143 L CB 0.956 43.052 42.059 0.061 0.000 1.153 143 L HN 0.600 nan 8.230 nan 0.000 0.439 144 Q N 2.007 121.834 119.800 0.045 0.000 2.263 144 Q HA 0.312 4.651 4.340 -0.001 0.000 0.262 144 Q C -0.868 175.137 176.000 0.009 0.000 0.984 144 Q CA -0.533 55.285 55.803 0.024 0.000 0.813 144 Q CB 2.027 30.779 28.738 0.024 0.000 1.299 144 Q HN 0.791 nan 8.270 nan 0.000 0.428 145 S N 2.878 118.580 115.700 0.004 0.000 2.584 145 S HA 0.105 4.574 4.470 -0.001 0.000 0.270 145 S C 1.221 175.817 174.600 -0.006 0.000 1.346 145 S CA -0.412 57.788 58.200 0.000 0.000 1.018 145 S CB 0.685 63.885 63.200 0.000 0.000 0.899 145 S HN 0.843 nan 8.310 nan 0.000 0.542 146 I N 0.761 121.328 120.570 -0.005 0.000 2.194 146 I HA -0.246 3.924 4.170 -0.001 0.000 0.246 146 I C 2.551 178.663 176.117 -0.008 0.000 1.093 146 I CA 2.291 63.587 61.300 -0.008 0.000 1.355 146 I CB -0.333 37.664 38.000 -0.005 0.000 1.046 146 I HN 1.034 nan 8.210 nan 0.000 0.413 147 E N 0.688 120.885 120.200 -0.004 0.000 2.038 147 E HA -0.314 4.036 4.350 -0.001 0.000 0.195 147 E C 2.078 178.673 176.600 -0.008 0.000 1.000 147 E CA 1.909 58.307 56.400 -0.003 0.000 0.803 147 E CB -0.184 29.516 29.700 0.000 0.000 0.750 147 E HN 0.600 nan 8.360 nan 0.000 0.448 148 E N -0.257 119.937 120.200 -0.011 0.000 2.160 148 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 148 E C 2.138 178.720 176.600 -0.031 0.000 0.991 148 E CA 0.968 57.357 56.400 -0.019 0.000 0.810 148 E CB -0.026 29.664 29.700 -0.016 0.000 0.742 148 E HN 0.030 nan 8.360 nan 0.000 0.466 149 R N 1.566 122.047 120.500 -0.030 0.000 2.066 149 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 149 R C 1.671 177.947 176.300 -0.040 0.000 1.131 149 R CA 1.756 57.827 56.100 -0.048 0.000 0.955 149 R CB -0.321 29.949 30.300 -0.050 0.000 0.851 149 R HN 0.132 nan 8.270 nan 0.000 0.432 150 E N 0.489 120.679 120.200 -0.017 0.000 2.147 150 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 150 E C 1.808 178.414 176.600 0.011 0.000 1.005 150 E CA 1.739 58.142 56.400 0.005 0.000 0.810 150 E CB -0.118 29.587 29.700 0.010 0.000 0.736 150 E HN 0.355 nan 8.360 nan 0.000 0.460 151 K N 0.285 120.681 120.400 -0.007 0.000 2.286 151 K HA -0.149 4.171 4.320 -0.001 0.000 0.203 151 K C 1.906 178.494 176.600 -0.019 0.000 1.045 151 K CA 0.782 57.062 56.287 -0.012 0.000 0.935 151 K CB -0.054 32.423 32.500 -0.039 0.000 0.737 151 K HN 0.213 nan 8.250 nan 0.000 0.460 152 L N 0.510 121.720 121.223 -0.021 0.000 2.418 152 L HA -0.001 4.338 4.340 -0.001 0.000 0.218 152 L C 0.270 177.228 176.870 0.147 0.000 1.125 152 L CA 0.047 54.889 54.840 0.003 0.000 0.835 152 L CB -0.250 41.769 42.059 -0.066 0.000 0.953 152 L HN 0.087 nan 8.230 nan 0.000 0.454 153 D N 0.785 121.271 120.400 0.143 0.000 2.449 153 D HA 0.170 4.810 4.640 -0.001 0.000 0.236 153 D C 1.276 177.622 176.300 0.077 0.000 1.149 153 D CA 1.324 55.432 54.000 0.180 0.000 0.878 153 D CB 0.963 41.838 40.800 0.124 0.000 1.198 153 D HN 0.254 nan 8.370 nan 0.000 0.446 154 G N 1.157 109.954 108.800 -0.005 0.000 2.175 154 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.265 154 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.265 154 G C 0.852 175.727 174.900 -0.042 0.000 0.979 154 G CA 0.806 45.877 45.100 -0.048 0.000 0.663 154 G HN 0.484 nan 8.290 nan 0.000 0.533 155 L N -1.960 119.249 121.223 -0.023 0.000 2.663 155 L HA 0.213 4.552 4.340 -0.001 0.000 0.218 155 L C 2.297 179.143 176.870 -0.041 0.000 1.043 155 L CA 0.642 55.477 54.840 -0.008 0.000 0.876 155 L CB -0.545 41.532 42.059 0.030 0.000 1.263 155 L HN 0.304 nan 8.230 nan 0.000 0.486 156 Y N 0.902 121.151 120.300 -0.085 0.000 2.509 156 Y HA 0.007 4.557 4.550 -0.001 0.000 0.293 156 Y C 1.704 177.576 175.900 -0.047 0.000 1.133 156 Y CA 0.673 58.715 58.100 -0.095 0.000 1.283 156 Y CB -0.628 37.765 38.460 -0.112 0.000 1.001 156 Y HN 0.091 nan 8.280 nan 0.000 0.555 157 E N 0.328 120.138 120.200 -0.650 0.000 2.482 157 E HA 0.015 4.364 4.350 -0.001 0.000 0.196 157 E C 0.750 177.214 176.600 -0.226 0.000 1.047 157 E CA 0.254 56.312 56.400 -0.570 0.000 0.869 157 E CB -0.353 29.006 29.700 -0.569 0.000 0.836 157 E HN 0.446 nan 8.360 nan 0.000 0.520 158 C N 0.786 120.000 119.300 -0.144 0.000 2.550 158 C HA -0.080 4.379 4.460 -0.001 0.000 0.406 158 C C 1.355 176.317 174.990 -0.047 0.000 1.366 158 C CA -0.105 58.869 59.018 -0.073 0.000 1.712 158 C CB -0.316 27.398 27.740 -0.043 0.000 2.613 158 C HN 0.381 nan 8.230 nan 0.000 0.608 159 I N 5.218 125.769 120.570 -0.032 0.000 4.057 159 I HA 0.151 4.320 4.170 -0.001 0.000 0.334 159 I C 1.425 177.552 176.117 0.017 0.000 1.308 159 I CA 0.485 61.779 61.300 -0.011 0.000 1.125 159 I CB -0.918 37.073 38.000 -0.015 0.000 1.034 159 I HN 0.796 nan 8.210 nan 0.000 0.401 160 L N 0.987 122.224 121.223 0.024 0.000 3.678 160 L HA -0.295 4.044 4.340 -0.001 0.000 0.425 160 L C 1.855 178.814 176.870 0.149 0.000 1.240 160 L CA 0.340 55.263 54.840 0.139 0.000 0.876 160 L CB -2.154 39.955 42.059 0.083 0.000 1.766 160 L HN 0.507 nan 8.230 nan 0.000 0.917 161 C N -1.817 117.492 119.300 0.016 0.000 2.485 161 C HA 0.574 5.033 4.460 -0.001 0.000 0.277 161 C C 2.108 176.955 174.990 -0.240 0.000 1.376 161 C CA 0.575 59.552 59.018 -0.067 0.000 1.759 161 C CB 0.243 27.950 27.740 -0.054 0.000 1.970 161 C HN 1.611 nan 8.230 nan 0.000 0.509 162 A N -1.277 121.352 122.820 -0.319 0.000 3.330 162 A HA -0.229 4.090 4.320 -0.001 0.000 0.248 162 A C 1.407 178.762 177.584 -0.381 0.000 1.237 162 A CA 0.880 52.519 52.037 -0.664 0.000 1.268 162 A CB -2.670 15.547 19.000 -1.306 0.000 1.128 162 A HN 0.788 nan 8.150 nan 0.000 0.922 163 C N -0.282 118.888 119.300 -0.216 0.000 2.398 163 C HA -0.250 4.209 4.460 -0.001 0.000 0.276 163 C C 2.999 177.909 174.990 -0.133 0.000 1.222 163 C CA 1.883 60.817 59.018 -0.139 0.000 1.746 163 C CB -1.838 25.848 27.740 -0.089 0.000 2.039 163 C HN 1.258 nan 8.230 nan 0.000 0.470 164 C N 0.083 119.301 119.300 -0.136 0.000 2.473 164 C HA -0.051 4.408 4.460 -0.001 0.000 0.279 164 C C 2.831 177.714 174.990 -0.178 0.000 1.250 164 C CA 1.385 60.328 59.018 -0.125 0.000 1.713 164 C CB -1.570 26.112 27.740 -0.096 0.000 2.066 164 C HN 0.543 nan 8.230 nan 0.000 0.474 165 S N 0.501 116.048 115.700 -0.256 0.000 2.400 165 S HA -0.165 4.304 4.470 -0.001 0.000 0.232 165 S C 1.857 176.204 174.600 -0.421 0.000 1.025 165 S CA 2.042 59.958 58.200 -0.473 0.000 0.993 165 S CB -0.809 61.950 63.200 -0.735 0.000 0.808 165 S HN 0.785 nan 8.310 nan 0.000 0.478 166 T N 1.242 115.647 114.554 -0.249 0.000 3.160 166 T HA 0.058 4.407 4.350 -0.001 0.000 0.257 166 T C 1.796 176.624 174.700 0.214 0.000 1.147 166 T CA 0.921 63.029 62.100 0.013 0.000 1.064 166 T CB -0.195 68.623 68.868 -0.083 0.000 0.949 166 T HN 0.554 nan 8.240 nan 0.000 0.526 167 S N -1.257 114.446 115.700 0.005 0.000 2.512 167 S HA 0.131 4.600 4.470 -0.001 0.000 0.216 167 S C 0.900 175.243 174.600 -0.428 0.000 1.006 167 S CA -0.469 57.710 58.200 -0.035 0.000 0.915 167 S CB -0.341 62.826 63.200 -0.055 0.000 0.824 167 S HN 0.394 nan 8.310 nan 0.000 0.497 168 C N 4.180 123.211 119.300 -0.448 0.000 2.540 168 C HA 0.513 4.972 4.460 -0.001 0.000 0.377 168 C C -1.230 173.132 174.990 -1.046 0.000 1.274 168 C CA -1.640 57.060 59.018 -0.529 0.000 1.718 168 C CB 0.527 28.165 27.740 -0.171 0.000 2.391 168 C HN 0.395 nan 8.230 nan 0.000 0.565 169 P HA -0.089 nan 4.420 nan 0.000 0.219 169 P C 1.641 178.337 177.300 -1.007 0.000 1.146 169 P CA 1.346 63.498 63.100 -1.580 0.000 0.808 169 P CB 0.118 31.269 31.700 -0.915 0.000 0.779 170 S N -1.877 113.540 115.700 -0.471 0.000 2.399 170 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 170 S C 1.736 176.320 174.600 -0.027 0.000 1.022 170 S CA 0.908 58.987 58.200 -0.201 0.000 0.983 170 S CB -1.023 61.980 63.200 -0.328 0.000 0.803 170 S HN 0.214 nan 8.310 nan 0.000 0.480 171 Y N 0.672 120.901 120.300 -0.117 0.000 2.337 171 Y HA -0.080 4.470 4.550 -0.001 0.000 0.293 171 Y C 1.750 177.602 175.900 -0.080 0.000 1.123 171 Y CA 0.933 59.056 58.100 0.038 0.000 1.201 171 Y CB -0.134 38.337 38.460 0.018 0.000 1.011 171 Y HN 0.236 nan 8.280 nan 0.000 0.545 172 W N -0.422 120.608 121.300 -0.451 0.000 2.353 172 W HA -0.215 4.444 4.660 -0.001 0.000 0.319 172 W C 2.186 178.198 176.519 -0.845 0.000 1.207 172 W CA 1.034 57.783 57.345 -0.994 0.000 1.291 172 W CB -1.740 26.932 29.460 -1.313 0.000 1.159 172 W HN 0.213 nan 8.180 nan 0.000 0.478 173 W N -0.331 120.947 121.300 -0.037 0.000 2.388 173 W HA -0.148 4.511 4.660 -0.001 0.000 0.294 173 W C 0.984 177.495 176.519 -0.013 0.000 1.212 173 W CA 0.755 58.094 57.345 -0.010 0.000 1.271 173 W CB -0.919 28.577 29.460 0.061 0.000 1.126 173 W HN -0.150 nan 8.180 nan 0.000 0.535 174 N N -0.658 118.142 118.700 0.167 0.000 2.480 174 N HA 0.156 4.895 4.740 -0.001 0.000 0.281 174 N C 1.230 176.742 175.510 0.003 0.000 1.381 174 N CA 0.145 53.288 53.050 0.156 0.000 0.903 174 N CB 0.627 39.308 38.487 0.324 0.000 1.274 174 N HN 0.027 nan 8.380 nan 0.000 0.505 175 G N 0.738 109.409 108.800 -0.214 0.000 2.479 175 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.220 175 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.220 175 G C 1.302 176.043 174.900 -0.264 0.000 1.115 175 G CA 1.131 45.903 45.100 -0.547 0.000 0.757 175 G HN 0.449 nan 8.290 nan 0.000 0.560 176 D N 0.934 121.269 120.400 -0.107 0.000 2.103 176 D HA -0.057 4.582 4.640 -0.001 0.000 0.199 176 D C 2.001 178.263 176.300 -0.064 0.000 0.978 176 D CA 1.070 55.031 54.000 -0.065 0.000 0.829 176 D CB -0.352 40.413 40.800 -0.058 0.000 0.981 176 D HN 0.353 nan 8.370 nan 0.000 0.464 177 K N -1.497 118.855 120.400 -0.079 0.000 2.365 177 K HA 0.047 4.366 4.320 -0.001 0.000 0.195 177 K C 0.016 176.716 176.600 0.167 0.000 1.079 177 K CA -0.318 55.929 56.287 -0.067 0.000 0.979 177 K CB 0.461 32.689 32.500 -0.454 0.000 0.929 177 K HN 0.073 nan 8.250 nan 0.000 0.523 178 Y N 2.027 122.393 120.300 0.109 0.000 2.404 178 Y HA 0.119 4.669 4.550 -0.001 0.000 0.344 178 Y C 0.816 176.825 175.900 0.183 0.000 0.995 178 Y CA -0.801 57.403 58.100 0.173 0.000 1.201 178 Y CB 0.426 39.001 38.460 0.193 0.000 1.151 178 Y HN -0.084 nan 8.280 nan 0.000 0.517 179 L N 5.470 126.493 121.223 -0.334 0.000 2.131 179 L HA 0.025 4.365 4.340 -0.001 0.000 0.210 179 L C 1.327 177.972 176.870 -0.376 0.000 1.092 179 L CA 1.089 55.772 54.840 -0.262 0.000 0.759 179 L CB -1.023 40.937 42.059 -0.165 0.000 0.903 179 L HN 1.031 nan 8.230 nan 0.000 0.435 180 G N -0.992 107.201 108.800 -1.011 0.000 2.730 180 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 180 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 180 G C -2.100 172.608 174.900 -0.320 0.000 1.343 180 G CA -0.358 44.358 45.100 -0.640 0.000 0.826 180 G HN -0.014 nan 8.290 nan 0.000 0.582 181 P HA -0.134 nan 4.420 nan 0.000 0.215 181 P C 2.163 179.423 177.300 -0.067 0.000 1.157 181 P CA 2.915 65.963 63.100 -0.086 0.000 0.868 181 P CB -0.186 31.471 31.700 -0.072 0.000 0.788 182 A N 0.057 122.847 122.820 -0.050 0.000 1.873 182 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 182 A C 2.556 180.127 177.584 -0.022 0.000 1.193 182 A CA 2.570 54.612 52.037 0.010 0.000 0.629 182 A CB -1.755 17.355 19.000 0.183 0.000 0.826 182 A HN 0.073 nan 8.150 nan 0.000 0.447 183 V N -0.016 119.849 119.914 -0.081 0.000 2.295 183 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 183 V C 2.590 178.692 176.094 0.014 0.000 1.049 183 V CA 1.957 64.239 62.300 -0.031 0.000 1.024 183 V CB -0.848 30.917 31.823 -0.097 0.000 0.648 183 V HN 0.557 nan 8.190 nan 0.000 0.447 184 L N -0.956 120.243 121.223 -0.041 0.000 2.042 184 L HA -0.268 4.072 4.340 -0.001 0.000 0.210 184 L C 2.535 179.432 176.870 0.046 0.000 1.076 184 L CA 2.046 56.878 54.840 -0.015 0.000 0.749 184 L CB -0.470 41.557 42.059 -0.053 0.000 0.893 184 L HN 0.353 nan 8.230 nan 0.000 0.432 185 M N -1.027 118.597 119.600 0.039 0.000 2.213 185 M HA -0.225 4.254 4.480 -0.001 0.000 0.263 185 M C 2.206 178.586 176.300 0.133 0.000 1.062 185 M CA 1.546 56.896 55.300 0.082 0.000 1.105 185 M CB 0.027 32.650 32.600 0.038 0.000 1.385 185 M HN 0.259 nan 8.290 nan 0.000 0.417 186 Q N -0.374 119.507 119.800 0.135 0.000 2.187 186 Q HA 0.038 4.377 4.340 -0.001 0.000 0.199 186 Q C 2.117 178.268 176.000 0.253 0.000 0.957 186 Q CA 1.424 57.343 55.803 0.192 0.000 0.857 186 Q CB -0.456 28.491 28.738 0.349 0.000 0.929 186 Q HN 0.644 nan 8.270 nan 0.000 0.453 187 A N 0.187 123.130 122.820 0.204 0.000 1.908 187 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 187 A C 1.981 179.678 177.584 0.189 0.000 1.181 187 A CA 1.482 53.627 52.037 0.180 0.000 0.627 187 A CB -0.848 18.205 19.000 0.089 0.000 0.818 187 A HN 0.401 nan 8.150 nan 0.000 0.445 188 Y N 0.400 120.723 120.300 0.037 0.000 2.242 188 Y HA -0.160 4.390 4.550 -0.001 0.000 0.291 188 Y C 2.511 178.405 175.900 -0.011 0.000 1.137 188 Y CA 1.853 59.958 58.100 0.009 0.000 1.181 188 Y CB -0.274 38.181 38.460 -0.010 0.000 0.989 188 Y HN 0.283 nan 8.280 nan 0.000 0.527 189 R N -0.036 120.422 120.500 -0.069 0.000 2.103 189 R HA -0.249 4.090 4.340 -0.001 0.000 0.242 189 R C 1.842 177.900 176.300 -0.402 0.000 1.142 189 R CA 2.490 58.419 56.100 -0.284 0.000 0.960 189 R CB -1.268 28.843 30.300 -0.314 0.000 0.858 189 R HN 0.552 nan 8.270 nan 0.000 0.439 190 W N 0.287 121.536 121.300 -0.085 0.000 2.476 190 W HA 0.070 4.729 4.660 -0.001 0.000 0.281 190 W C 2.502 178.950 176.519 -0.119 0.000 1.230 190 W CA 0.316 57.606 57.345 -0.091 0.000 1.287 190 W CB -0.281 29.120 29.460 -0.099 0.000 1.108 190 W HN 0.026 nan 8.180 nan 0.000 0.567 191 M N 0.272 119.893 119.600 0.035 0.000 2.106 191 M HA -0.207 4.272 4.480 -0.001 0.000 0.259 191 M C 1.923 178.144 176.300 -0.132 0.000 1.068 191 M CA 1.514 56.785 55.300 -0.048 0.000 1.100 191 M CB -0.533 32.033 32.600 -0.055 0.000 1.351 191 M HN 0.019 nan 8.290 nan 0.000 0.404 192 I N -2.093 118.302 120.570 -0.291 0.000 4.018 192 I HA 0.134 4.303 4.170 -0.001 0.000 0.337 192 I C 0.047 176.062 176.117 -0.170 0.000 1.327 192 I CA 0.257 61.400 61.300 -0.262 0.000 1.100 192 I CB -0.864 36.885 38.000 -0.418 0.000 1.025 192 I HN -0.042 nan 8.210 nan 0.000 0.396 193 D N 2.589 122.907 120.400 -0.137 0.000 2.363 193 D HA -0.017 4.622 4.640 -0.001 0.000 0.263 193 D C 1.537 177.826 176.300 -0.019 0.000 1.258 193 D CA 0.657 54.608 54.000 -0.082 0.000 0.907 193 D CB 1.271 42.030 40.800 -0.069 0.000 1.107 193 D HN 0.395 nan 8.370 nan 0.000 0.495 194 S N 4.245 119.928 115.700 -0.028 0.000 2.440 194 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 194 S C 1.604 176.196 174.600 -0.013 0.000 1.010 194 S CA 0.670 58.859 58.200 -0.018 0.000 0.972 194 S CB -0.052 63.136 63.200 -0.020 0.000 0.774 194 S HN 0.540 nan 8.310 nan 0.000 0.501 195 R N 0.992 121.495 120.500 0.005 0.000 2.235 195 R HA 0.197 4.536 4.340 -0.001 0.000 0.213 195 R C 0.288 176.582 176.300 -0.011 0.000 1.059 195 R CA 0.760 56.843 56.100 -0.028 0.000 0.997 195 R CB -0.339 29.983 30.300 0.035 0.000 0.884 195 R HN 0.510 nan 8.270 nan 0.000 0.462 196 D N -0.129 120.315 120.400 0.072 0.000 2.341 196 D HA 0.004 4.644 4.640 -0.001 0.000 0.245 196 D C 0.170 176.522 176.300 0.086 0.000 1.106 196 D CA 0.084 54.155 54.000 0.118 0.000 0.905 196 D CB 0.974 41.891 40.800 0.195 0.000 1.202 196 D HN -0.124 nan 8.370 nan 0.000 0.426 197 D N 1.682 122.177 120.400 0.158 0.000 2.441 197 D HA 0.047 4.686 4.640 -0.001 0.000 0.210 197 D C 0.120 176.432 176.300 0.019 0.000 1.102 197 D CA 0.125 54.178 54.000 0.088 0.000 0.840 197 D CB 0.232 41.085 40.800 0.089 0.000 0.990 197 D HN 0.338 nan 8.370 nan 0.000 0.505 198 F N 0.772 120.701 119.950 -0.034 0.000 2.837 198 F HA 0.175 4.702 4.527 -0.001 0.000 0.298 198 F C 1.832 177.602 175.800 -0.052 0.000 1.161 198 F CA -0.054 57.919 58.000 -0.044 0.000 1.353 198 F CB 0.245 39.206 39.000 -0.065 0.000 0.951 198 F HN -0.247 nan 8.300 nan 0.000 0.508 199 T N -1.023 113.562 114.554 0.052 0.000 2.674 199 T HA -0.209 4.141 4.350 -0.001 0.000 0.265 199 T C 2.099 176.762 174.700 -0.061 0.000 1.039 199 T CA 1.493 63.595 62.100 0.003 0.000 1.150 199 T CB -0.082 68.782 68.868 -0.007 0.000 0.864 199 T HN 0.304 nan 8.240 nan 0.000 0.427 200 E N 1.015 121.176 120.200 -0.065 0.000 2.118 200 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 200 E C 2.225 178.765 176.600 -0.101 0.000 0.992 200 E CA 1.208 57.558 56.400 -0.084 0.000 0.804 200 E CB 0.027 29.742 29.700 0.025 0.000 0.741 200 E HN 0.667 nan 8.360 nan 0.000 0.458 201 E N -0.082 120.100 120.200 -0.030 0.000 2.230 201 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 201 E C 2.069 178.672 176.600 0.006 0.000 0.987 201 E CA 0.224 56.638 56.400 0.024 0.000 0.841 201 E CB -0.459 29.310 29.700 0.116 0.000 0.783 201 E HN 0.178 nan 8.360 nan 0.000 0.481 202 R N 0.559 121.057 120.500 -0.004 0.000 2.148 202 R HA 0.058 4.397 4.340 -0.001 0.000 0.227 202 R C 2.535 178.788 176.300 -0.078 0.000 1.103 202 R CA 0.779 56.859 56.100 -0.033 0.000 0.983 202 R CB -0.256 30.035 30.300 -0.015 0.000 0.874 202 R HN 0.154 nan 8.270 nan 0.000 0.451 203 L N -0.304 120.818 121.223 -0.168 0.000 2.027 203 L HA -0.098 4.242 4.340 -0.001 0.000 0.206 203 L C 2.556 179.316 176.870 -0.183 0.000 1.074 203 L CA 1.196 55.868 54.840 -0.280 0.000 0.745 203 L CB -0.475 41.161 42.059 -0.705 0.000 0.898 203 L HN 0.211 nan 8.230 nan 0.000 0.433 204 A N -0.434 122.305 122.820 -0.136 0.000 2.019 204 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 204 A C 2.116 179.724 177.584 0.040 0.000 1.164 204 A CA 1.452 53.503 52.037 0.023 0.000 0.644 204 A CB -0.343 18.702 19.000 0.074 0.000 0.805 204 A HN 0.172 nan 8.150 nan 0.000 0.449 205 K N -0.604 119.801 120.400 0.008 0.000 2.515 205 K HA 0.130 4.449 4.320 -0.001 0.000 0.196 205 K C 0.958 177.575 176.600 0.028 0.000 1.038 205 K CA 0.626 56.923 56.287 0.016 0.000 0.967 205 K CB -0.226 32.268 32.500 -0.011 0.000 0.780 205 K HN 0.555 nan 8.250 nan 0.000 0.483 206 L N -0.060 121.181 121.223 0.030 0.000 2.766 206 L HA 0.149 4.488 4.340 -0.001 0.000 0.242 206 L C 0.160 177.097 176.870 0.111 0.000 1.136 206 L CA -0.203 54.655 54.840 0.031 0.000 0.933 206 L CB 0.363 42.395 42.059 -0.045 0.000 1.241 206 L HN -0.056 nan 8.230 nan 0.000 0.522 207 Q N 2.903 122.791 119.800 0.146 0.000 3.159 207 Q HA 0.095 4.435 4.340 -0.001 0.000 0.280 207 Q C -0.786 175.331 176.000 0.194 0.000 1.403 207 Q CA 0.467 56.394 55.803 0.208 0.000 0.957 207 Q CB -0.330 28.518 28.738 0.183 0.000 1.729 207 Q HN 0.485 nan 8.270 nan 0.000 0.551 208 D N -1.217 119.328 120.400 0.241 0.000 2.599 208 D HA 0.208 4.847 4.640 -0.001 0.000 0.252 208 D C -2.368 174.100 176.300 0.279 0.000 1.232 208 D CA -1.535 52.602 54.000 0.229 0.000 0.819 208 D CB 1.559 42.493 40.800 0.223 0.000 1.401 208 D HN -0.136 nan 8.370 nan 0.000 0.429 209 P HA 0.013 nan 4.420 nan 0.000 0.231 209 P C 0.528 177.780 177.300 -0.080 0.000 1.158 209 P CA 0.762 63.876 63.100 0.022 0.000 0.763 209 P CB 0.058 31.673 31.700 -0.142 0.000 0.805 210 F N -0.334 119.727 119.950 0.185 0.000 2.536 210 F HA 0.089 4.615 4.527 -0.001 0.000 0.278 210 F C 2.601 178.546 175.800 0.241 0.000 0.945 210 F CA 0.512 58.617 58.000 0.176 0.000 1.244 210 F CB -0.931 38.156 39.000 0.145 0.000 1.118 210 F HN -0.291 nan 8.300 nan 0.000 0.725 211 S N 0.858 116.789 115.700 0.384 0.000 2.389 211 S HA -0.247 4.222 4.470 -0.001 0.000 0.231 211 S C 1.747 176.489 174.600 0.237 0.000 1.052 211 S CA 2.297 60.646 58.200 0.248 0.000 1.053 211 S CB -0.504 62.773 63.200 0.129 0.000 0.886 211 S HN 0.362 nan 8.310 nan 0.000 0.456 212 L N -1.530 119.771 121.223 0.130 0.000 2.586 212 L HA 0.384 4.724 4.340 -0.001 0.000 0.204 212 L C 1.071 177.922 176.870 -0.031 0.000 1.053 212 L CA 0.677 55.520 54.840 0.006 0.000 0.856 212 L CB -0.330 41.510 42.059 -0.365 0.000 1.192 212 L HN 0.105 nan 8.230 nan 0.000 0.484 213 Y N 0.188 120.519 120.300 0.051 0.000 2.584 213 Y HA 0.096 4.645 4.550 -0.001 0.000 0.317 213 Y C 1.712 177.427 175.900 -0.309 0.000 1.208 213 Y CA 0.179 58.222 58.100 -0.095 0.000 1.299 213 Y CB -0.536 37.887 38.460 -0.062 0.000 1.047 213 Y HN 0.153 nan 8.280 nan 0.000 0.506 214 R N -0.597 119.662 120.500 -0.402 0.000 2.297 214 R HA 0.072 4.411 4.340 -0.001 0.000 0.197 214 R C 0.225 175.820 176.300 -1.174 0.000 0.943 214 R CA -0.345 55.261 56.100 -0.824 0.000 1.038 214 R CB -0.694 29.082 30.300 -0.873 0.000 0.957 214 R HN 0.261 nan 8.270 nan 0.000 0.484 215 C N 2.398 121.207 119.300 -0.818 0.000 2.624 215 C HA 0.103 4.562 4.460 -0.001 0.000 0.397 215 C C 0.462 175.179 174.990 -0.455 0.000 1.331 215 C CA -0.464 58.261 59.018 -0.489 0.000 1.716 215 C CB -0.636 27.033 27.740 -0.118 0.000 2.452 215 C HN 0.491 nan 8.230 nan 0.000 0.586 216 H N 3.822 122.834 119.070 -0.096 0.000 2.503 216 H HA 0.141 4.696 4.556 -0.001 0.000 0.296 216 H C 1.096 176.398 175.328 -0.043 0.000 1.097 216 H CA 0.604 56.619 56.048 -0.056 0.000 1.055 216 H CB -0.556 29.172 29.762 -0.057 0.000 1.580 216 H HN 0.934 nan 8.280 nan 0.000 0.546 217 T N 0.438 115.001 114.554 0.016 0.000 3.720 217 T HA -0.184 4.166 4.350 -0.001 0.000 0.381 217 T C 1.455 176.153 174.700 -0.004 0.000 0.763 217 T CA 0.559 62.659 62.100 0.000 0.000 1.957 217 T CB -2.069 66.804 68.868 0.008 0.000 1.767 217 T HN 0.475 nan 8.240 nan 0.000 0.743 218 I N -0.502 120.054 120.570 -0.023 0.000 2.480 218 I HA -0.026 4.144 4.170 -0.001 0.000 0.251 218 I C 1.832 177.919 176.117 -0.049 0.000 1.124 218 I CA 0.777 62.055 61.300 -0.037 0.000 1.444 218 I CB -0.128 37.828 38.000 -0.072 0.000 1.098 218 I HN 0.456 nan 8.210 nan 0.000 0.428 219 M N -0.453 119.112 119.600 -0.058 0.000 3.008 219 M HA -0.249 4.230 4.480 -0.001 0.000 0.213 219 M C 0.889 177.151 176.300 -0.062 0.000 0.575 219 M CA 0.533 55.801 55.300 -0.053 0.000 0.809 219 M CB -2.676 29.901 32.600 -0.038 0.000 2.887 219 M HN 0.399 nan 8.290 nan 0.000 0.325 220 N N 0.216 118.863 118.700 -0.087 0.000 2.104 220 N HA -0.173 4.566 4.740 -0.001 0.000 0.190 220 N C 1.711 177.172 175.510 -0.081 0.000 1.024 220 N CA 2.016 55.011 53.050 -0.091 0.000 0.853 220 N CB -0.031 38.371 38.487 -0.142 0.000 1.008 220 N HN 0.846 nan 8.380 nan 0.000 0.424 221 C N 0.376 119.621 119.300 -0.092 0.000 2.359 221 C HA -0.160 4.299 4.460 -0.001 0.000 0.279 221 C C 2.699 177.651 174.990 -0.063 0.000 1.191 221 C CA 1.136 60.105 59.018 -0.082 0.000 1.764 221 C CB -1.495 26.198 27.740 -0.079 0.000 2.026 221 C HN 0.317 nan 8.230 nan 0.000 0.442 222 T N 0.989 115.510 114.554 -0.055 0.000 2.699 222 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 222 T C 2.019 176.695 174.700 -0.040 0.000 1.036 222 T CA 2.227 64.299 62.100 -0.045 0.000 1.147 222 T CB -1.031 67.812 68.868 -0.041 0.000 0.862 222 T HN 0.845 nan 8.240 nan 0.000 0.446 223 G N -0.320 108.457 108.800 -0.039 0.000 2.470 223 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.220 223 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.220 223 G C 1.555 176.437 174.900 -0.030 0.000 1.121 223 G CA 1.386 46.468 45.100 -0.032 0.000 0.766 223 G HN 0.511 nan 8.290 nan 0.000 0.553 224 T N -1.029 113.503 114.554 -0.036 0.000 2.990 224 T HA 0.066 4.416 4.350 -0.001 0.000 0.250 224 T C 1.218 175.897 174.700 -0.036 0.000 1.041 224 T CA -0.035 62.046 62.100 -0.032 0.000 1.010 224 T CB -0.524 68.323 68.868 -0.034 0.000 1.003 224 T HN 0.228 nan 8.240 nan 0.000 0.499 225 C N 5.424 124.699 119.300 -0.042 0.000 2.601 225 C HA 0.223 4.683 4.460 -0.001 0.000 0.405 225 C C -0.348 174.618 174.990 -0.039 0.000 1.441 225 C CA -1.528 57.463 59.018 -0.045 0.000 1.555 225 C CB 0.507 28.219 27.740 -0.047 0.000 2.450 225 C HN 0.386 nan 8.230 nan 0.000 0.614 226 P HA -0.075 nan 4.420 nan 0.000 0.228 226 P C 0.652 177.931 177.300 -0.035 0.000 1.151 226 P CA 1.411 64.491 63.100 -0.033 0.000 0.770 226 P CB 0.015 31.696 31.700 -0.033 0.000 0.786 227 K N -1.351 119.022 120.400 -0.044 0.000 2.387 227 K HA 0.258 4.578 4.320 -0.001 0.000 0.203 227 K C 1.276 177.843 176.600 -0.054 0.000 1.030 227 K CA 0.454 56.710 56.287 -0.052 0.000 1.099 227 K CB 0.151 32.611 32.500 -0.067 0.000 0.863 227 K HN 0.182 nan 8.250 nan 0.000 0.529 228 G N 1.918 110.692 108.800 -0.044 0.000 2.148 228 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.254 228 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.254 228 G C 0.261 175.135 174.900 -0.044 0.000 0.981 228 G CA 0.299 45.375 45.100 -0.040 0.000 0.670 228 G HN 0.200 nan 8.290 nan 0.000 0.528 229 L N -0.852 120.341 121.223 -0.051 0.000 2.482 229 L HA 0.448 4.788 4.340 -0.001 0.000 0.242 229 L C 1.075 177.920 176.870 -0.041 0.000 1.210 229 L CA -0.362 54.447 54.840 -0.050 0.000 0.819 229 L CB 0.576 42.598 42.059 -0.061 0.000 1.203 229 L HN 0.193 nan 8.230 nan 0.000 0.495 230 N N -0.625 118.054 118.700 -0.036 0.000 2.765 230 N HA 0.236 4.976 4.740 -0.001 0.000 0.277 230 N C -2.162 173.322 175.510 -0.043 0.000 1.750 230 N CA -1.139 51.889 53.050 -0.037 0.000 0.827 230 N CB 0.948 39.416 38.487 -0.032 0.000 1.200 230 N HN 0.272 nan 8.380 nan 0.000 0.494 231 P HA -0.097 nan 4.420 nan 0.000 0.216 231 P C 1.452 178.714 177.300 -0.064 0.000 1.153 231 P CA 1.096 64.167 63.100 -0.048 0.000 0.858 231 P CB 0.193 31.864 31.700 -0.047 0.000 0.789 232 G N 0.424 109.188 108.800 -0.059 0.000 2.433 232 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 232 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 232 G C 1.630 176.481 174.900 -0.081 0.000 1.186 232 G CA 1.377 46.441 45.100 -0.061 0.000 0.779 232 G HN 0.242 nan 8.290 nan 0.000 0.543 233 K N 1.191 121.544 120.400 -0.079 0.000 2.113 233 K HA -0.003 4.317 4.320 -0.001 0.000 0.208 233 K C 2.456 178.951 176.600 -0.175 0.000 1.047 233 K CA 1.873 58.104 56.287 -0.094 0.000 0.928 233 K CB -0.548 31.913 32.500 -0.064 0.000 0.716 233 K HN 0.229 nan 8.250 nan 0.000 0.446 234 A N 0.226 122.923 122.820 -0.205 0.000 1.970 234 A HA 0.061 4.381 4.320 -0.001 0.000 0.216 234 A C 2.183 179.501 177.584 -0.444 0.000 1.170 234 A CA 1.135 52.921 52.037 -0.418 0.000 0.645 234 A CB -0.422 18.443 19.000 -0.226 0.000 0.816 234 A HN 0.336 nan 8.150 nan 0.000 0.447 235 I N -0.074 120.362 120.570 -0.223 0.000 2.226 235 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 235 I C 2.976 178.999 176.117 -0.157 0.000 1.100 235 I CA 0.982 62.188 61.300 -0.157 0.000 1.374 235 I CB -0.287 37.668 38.000 -0.076 0.000 1.057 235 I HN 0.359 nan 8.210 nan 0.000 0.413 236 A N 0.378 123.113 122.820 -0.143 0.000 1.873 236 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 236 A C 2.197 179.700 177.584 -0.134 0.000 1.193 236 A CA 2.150 54.125 52.037 -0.103 0.000 0.629 236 A CB -0.640 18.310 19.000 -0.084 0.000 0.826 236 A HN 0.347 nan 8.150 nan 0.000 0.447 237 E N -0.208 119.837 120.200 -0.259 0.000 2.110 237 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 237 E C 1.758 178.233 176.600 -0.209 0.000 0.988 237 E CA 0.992 57.222 56.400 -0.284 0.000 0.804 237 E CB -0.326 29.048 29.700 -0.543 0.000 0.745 237 E HN 0.687 nan 8.360 nan 0.000 0.458 238 I N 0.330 120.731 120.570 -0.283 0.000 2.179 238 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 238 I C 2.119 178.228 176.117 -0.014 0.000 1.088 238 I CA 1.234 62.493 61.300 -0.068 0.000 1.357 238 I CB -0.176 37.777 38.000 -0.079 0.000 1.051 238 I HN 0.037 nan 8.210 nan 0.000 0.409 239 K N 0.814 121.196 120.400 -0.030 0.000 2.147 239 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 239 K C 1.973 178.629 176.600 0.094 0.000 1.049 239 K CA 1.209 57.525 56.287 0.048 0.000 0.936 239 K CB -0.024 32.513 32.500 0.062 0.000 0.722 239 K HN 0.344 nan 8.250 nan 0.000 0.446 240 K N 0.002 120.437 120.400 0.059 0.000 2.228 240 K HA 0.039 4.359 4.320 -0.001 0.000 0.202 240 K C 2.014 178.679 176.600 0.108 0.000 1.051 240 K CA 0.774 57.106 56.287 0.075 0.000 0.960 240 K CB 0.062 32.592 32.500 0.049 0.000 0.743 240 K HN 0.130 nan 8.250 nan 0.000 0.458 241 M N 0.305 119.974 119.600 0.116 0.000 2.123 241 M HA -0.067 4.412 4.480 -0.001 0.000 0.263 241 M C 2.211 178.644 176.300 0.222 0.000 1.069 241 M CA 1.264 56.653 55.300 0.148 0.000 1.133 241 M CB -0.231 32.446 32.600 0.128 0.000 1.356 241 M HN 0.087 nan 8.290 nan 0.000 0.415 242 M N 0.323 120.040 119.600 0.195 0.000 2.106 242 M HA -0.175 4.305 4.480 -0.001 0.000 0.259 242 M C 2.370 178.892 176.300 0.371 0.000 1.068 242 M CA 1.894 57.382 55.300 0.314 0.000 1.100 242 M CB -1.419 31.333 32.600 0.254 0.000 1.351 242 M HN 0.352 nan 8.290 nan 0.000 0.404 243 A N -0.320 122.639 122.820 0.232 0.000 2.119 243 A HA -0.060 4.260 4.320 -0.001 0.000 0.217 243 A C 2.068 179.716 177.584 0.108 0.000 1.153 243 A CA 1.916 54.042 52.037 0.149 0.000 0.692 243 A CB -0.684 18.381 19.000 0.108 0.000 0.799 243 A HN 0.640 nan 8.150 nan 0.000 0.458 244 T N -4.144 110.501 114.554 0.152 0.000 2.958 244 T HA 0.229 4.578 4.350 -0.001 0.000 0.256 244 T C 0.616 175.382 174.700 0.109 0.000 0.983 244 T CA 0.093 62.253 62.100 0.100 0.000 0.924 244 T CB -0.655 68.270 68.868 0.095 0.000 1.136 244 T HN 0.497 nan 8.240 nan 0.000 0.506 245 Y N 2.040 122.364 120.300 0.040 0.000 2.550 245 Y HA 0.570 5.120 4.550 -0.001 0.000 0.343 245 Y C -0.078 175.836 175.900 0.023 0.000 1.245 245 Y CA -1.022 57.097 58.100 0.032 0.000 1.462 245 Y CB 0.599 39.081 38.460 0.037 0.000 1.340 245 Y HN -0.280 nan 8.280 nan 0.000 0.604 246 K N 4.038 124.418 120.400 -0.033 0.000 2.293 246 K HA 0.424 4.743 4.320 -0.001 0.000 0.267 246 K C -1.004 175.542 176.600 -0.090 0.000 1.010 246 K CA -0.406 55.805 56.287 -0.126 0.000 0.875 246 K CB 1.171 33.645 32.500 -0.044 0.000 1.106 246 K HN 1.021 nan 8.250 nan 0.000 0.450 247 E N 0.000 120.088 120.200 -0.187 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 247 E CB 0.000 29.720 29.700 0.033 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440