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 3fpk_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADWVTGKVTK VQNWTDALFS LTVHAPINPF TAGQFTKLGL EIDGERVQRA DATA SEQUENCE YSYVNAPDNP NLEFYLVTVP QGKLSPRLAA LKPGDEVQVV SDASGFFVLD DATA SEQUENCE EVPDCETLWM LATGTAIGPY LSILQYGQDV ARFKNLVLVH AARFAADLSY DATA SEQUENCE LPLMLELQQR YEGKLRIQTV VSRENVPGSL TGRVPALIEN GELEKAVGLP DATA SEQUENCE MDKETSHVML CGNPQMVRDT QQLLKETRQM TKHLRRRPGH MTAEHYW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.669 177.584 0.141 0.000 1.274 2 A CA 0.000 52.091 52.037 0.090 0.000 0.836 2 A CB 0.000 19.057 19.000 0.095 0.000 0.831 3 D N 1.426 121.871 120.400 0.074 0.000 2.378 3 D HA 0.374 5.023 4.640 0.015 0.000 0.238 3 D C 0.498 176.846 176.300 0.080 0.000 1.180 3 D CA 0.103 54.100 54.000 -0.004 0.000 0.895 3 D CB 0.627 41.348 40.800 -0.132 0.000 1.192 3 D HN 0.673 nan 8.370 nan 0.000 0.438 4 W N -0.309 121.006 121.300 0.025 0.000 2.992 4 W HA 0.599 5.269 4.660 0.017 0.000 0.342 4 W C -1.161 175.379 176.519 0.035 0.000 1.176 4 W CA -1.299 56.065 57.345 0.031 0.000 1.118 4 W CB 0.355 29.829 29.460 0.025 0.000 1.457 4 W HN 0.384 nan 8.180 nan 0.000 0.573 5 V N -1.796 118.356 119.914 0.397 0.000 3.141 5 V HA 0.706 4.835 4.120 0.015 0.000 0.312 5 V C -0.425 175.942 176.094 0.456 0.000 1.157 5 V CA -0.936 61.542 62.300 0.296 0.000 1.041 5 V CB 1.225 33.134 31.823 0.143 0.000 1.071 5 V HN 0.523 nan 8.190 nan 0.000 0.441 6 T N 2.317 117.082 114.554 0.351 0.000 2.749 6 T HA 0.611 4.970 4.350 0.015 0.000 0.295 6 T C 0.402 175.217 174.700 0.191 0.000 0.936 6 T CA 0.507 62.771 62.100 0.273 0.000 1.060 6 T CB 0.645 69.661 68.868 0.246 0.000 0.904 6 T HN 1.275 nan 8.240 nan 0.000 0.500 7 G N 2.335 111.234 108.800 0.166 0.000 2.425 7 G HA2 0.543 4.512 3.960 0.015 0.000 0.302 7 G HA3 0.543 4.512 3.960 0.015 0.000 0.302 7 G C -0.765 174.209 174.900 0.124 0.000 1.159 7 G CA -0.586 44.610 45.100 0.161 0.000 0.865 7 G HN 0.582 nan 8.290 nan 0.000 0.515 8 K N 1.267 121.744 120.400 0.128 0.000 2.292 8 K HA 0.443 4.772 4.320 0.015 0.000 0.257 8 K C -0.569 176.068 176.600 0.061 0.000 0.940 8 K CA -0.591 55.747 56.287 0.085 0.000 0.811 8 K CB 2.001 34.553 32.500 0.086 0.000 1.120 8 K HN 0.253 nan 8.250 nan 0.000 0.428 9 V N 3.717 123.654 119.914 0.038 0.000 2.521 9 V HA 0.023 4.152 4.120 0.015 0.000 0.286 9 V C 1.421 177.500 176.094 -0.025 0.000 1.034 9 V CA 0.221 62.534 62.300 0.023 0.000 1.045 9 V CB 0.931 32.768 31.823 0.023 0.000 0.974 9 V HN 1.039 nan 8.190 nan 0.000 0.480 10 T N 0.754 115.266 114.554 -0.069 0.000 2.969 10 T HA 0.266 4.625 4.350 0.015 0.000 0.250 10 T C 0.415 175.075 174.700 -0.066 0.000 1.021 10 T CA -0.027 62.004 62.100 -0.114 0.000 1.003 10 T CB 0.426 69.120 68.868 -0.289 0.000 1.040 10 T HN 0.487 nan 8.240 nan 0.000 0.492 11 K N 0.676 121.055 120.400 -0.034 0.000 2.542 11 K HA 0.586 4.915 4.320 0.015 0.000 0.259 11 K C -2.252 174.348 176.600 -0.000 0.000 0.932 11 K CA -0.647 55.626 56.287 -0.023 0.000 0.820 11 K CB 3.019 35.506 32.500 -0.022 0.000 1.345 11 K HN 0.017 nan 8.250 nan 0.000 0.432 12 V N 3.154 123.053 119.914 -0.026 0.000 2.483 12 V HA 0.286 4.415 4.120 0.015 0.000 0.297 12 V C -0.834 175.198 176.094 -0.104 0.000 1.027 12 V CA -0.750 61.541 62.300 -0.015 0.000 0.855 12 V CB 1.507 33.315 31.823 -0.024 0.000 0.995 12 V HN 0.708 nan 8.190 nan 0.000 0.424 13 Q N 4.350 124.043 119.800 -0.178 0.000 2.368 13 Q HA 0.398 4.747 4.340 0.015 0.000 0.263 13 Q C -0.744 174.931 176.000 -0.542 0.000 1.009 13 Q CA -0.089 55.429 55.803 -0.474 0.000 0.818 13 Q CB 1.098 29.366 28.738 -0.784 0.000 1.239 13 Q HN 0.699 nan 8.270 nan 0.000 0.464 14 N N 4.569 123.054 118.700 -0.359 0.000 2.437 14 N HA 0.086 4.835 4.740 0.015 0.000 0.243 14 N C -0.224 175.208 175.510 -0.130 0.000 1.041 14 N CA 0.005 52.956 53.050 -0.165 0.000 0.940 14 N CB 0.443 38.893 38.487 -0.062 0.000 1.133 14 N HN 0.756 nan 8.380 nan 0.000 0.506 15 W N 1.551 122.938 121.300 0.144 0.000 2.443 15 W HA -0.088 4.581 4.660 0.014 0.000 0.296 15 W C 1.456 178.035 176.519 0.100 0.000 1.202 15 W CA 0.230 57.639 57.345 0.107 0.000 1.312 15 W CB 0.193 29.741 29.460 0.147 0.000 1.120 15 W HN 0.348 nan 8.180 nan 0.000 0.536 16 T N -4.544 110.225 114.554 0.359 0.000 2.696 16 T HA 0.193 4.553 4.350 0.015 0.000 0.291 16 T C 0.296 175.100 174.700 0.174 0.000 1.095 16 T CA -0.546 61.693 62.100 0.232 0.000 1.026 16 T CB 1.506 70.516 68.868 0.236 0.000 1.390 16 T HN -0.273 nan 8.240 nan 0.000 0.513 17 D N 0.394 120.869 120.400 0.125 0.000 2.182 17 D HA 0.013 4.662 4.640 0.015 0.000 0.201 17 D C 1.856 178.225 176.300 0.115 0.000 0.986 17 D CA 1.726 55.780 54.000 0.090 0.000 0.847 17 D CB -0.319 40.519 40.800 0.063 0.000 0.942 17 D HN 0.710 nan 8.370 nan 0.000 0.467 18 A N -0.589 122.329 122.820 0.164 0.000 2.167 18 A HA 0.250 4.579 4.320 0.015 0.000 0.208 18 A C 0.928 178.695 177.584 0.305 0.000 1.198 18 A CA -0.137 52.012 52.037 0.187 0.000 0.863 18 A CB 0.344 19.427 19.000 0.138 0.000 0.904 18 A HN 0.084 nan 8.150 nan 0.000 0.484 19 L N 0.994 122.425 121.223 0.347 0.000 2.309 19 L HA 0.649 4.998 4.340 0.015 0.000 0.282 19 L C -0.690 176.561 176.870 0.635 0.000 1.036 19 L CA -0.823 54.274 54.840 0.429 0.000 0.806 19 L CB 1.444 43.764 42.059 0.435 0.000 1.220 19 L HN 0.503 nan 8.230 nan 0.000 0.429 20 F N -0.222 119.955 119.950 0.378 0.000 2.645 20 F HA 0.737 5.273 4.527 0.015 0.000 0.310 20 F C -0.749 175.299 175.800 0.414 0.000 1.102 20 F CA -0.833 57.311 58.000 0.240 0.000 0.952 20 F CB 1.741 40.772 39.000 0.051 0.000 1.326 20 F HN 0.174 nan 8.300 nan 0.000 0.456 21 S N 2.377 118.256 115.700 0.299 0.000 2.473 21 S HA 0.680 5.159 4.470 0.015 0.000 0.307 21 S C -0.758 173.996 174.600 0.257 0.000 1.094 21 S CA -0.720 57.696 58.200 0.359 0.000 1.070 21 S CB 1.381 64.922 63.200 0.567 0.000 1.019 21 S HN 0.576 nan 8.310 nan 0.000 0.480 22 L N 2.611 124.001 121.223 0.279 0.000 2.325 22 L HA 0.555 4.905 4.340 0.015 0.000 0.279 22 L C 0.109 177.120 176.870 0.234 0.000 1.054 22 L CA -0.436 54.563 54.840 0.264 0.000 0.804 22 L CB 1.363 43.601 42.059 0.297 0.000 1.200 22 L HN 0.495 nan 8.230 nan 0.000 0.436 23 T N 2.100 116.745 114.554 0.151 0.000 2.807 23 T HA 0.646 5.005 4.350 0.015 0.000 0.279 23 T C -0.472 174.284 174.700 0.094 0.000 0.993 23 T CA -0.453 61.711 62.100 0.107 0.000 0.970 23 T CB 2.091 70.989 68.868 0.049 0.000 0.950 23 T HN 0.226 nan 8.240 nan 0.000 0.441 24 V N 2.863 122.863 119.914 0.143 0.000 2.841 24 V HA 0.409 4.539 4.120 0.015 0.000 0.310 24 V C -0.894 175.339 176.094 0.231 0.000 1.090 24 V CA -1.001 61.407 62.300 0.180 0.000 0.930 24 V CB 2.049 34.084 31.823 0.353 0.000 1.014 24 V HN 0.941 nan 8.190 nan 0.000 0.425 25 H N 2.329 121.482 119.070 0.139 0.000 2.476 25 H HA 0.804 5.369 4.556 0.015 0.000 0.328 25 H C -0.062 175.347 175.328 0.134 0.000 1.073 25 H CA -0.291 55.830 56.048 0.122 0.000 1.229 25 H CB 1.794 31.609 29.762 0.089 0.000 1.432 25 H HN 0.911 nan 8.280 nan 0.000 0.477 26 A N 4.047 127.024 122.820 0.262 0.000 2.574 26 A HA 0.342 4.671 4.320 0.015 0.000 0.297 26 A C -2.670 175.006 177.584 0.153 0.000 1.062 26 A CA -1.569 50.590 52.037 0.204 0.000 0.686 26 A CB 1.393 20.534 19.000 0.235 0.000 1.285 26 A HN 0.517 nan 8.150 nan 0.000 0.403 27 P HA 0.269 nan 4.420 nan 0.000 0.220 27 P C -0.011 177.340 177.300 0.085 0.000 1.806 27 P CA 0.012 63.159 63.100 0.079 0.000 0.976 27 P CB -0.996 30.738 31.700 0.055 0.000 1.952 28 I N -1.708 118.931 120.570 0.114 0.000 3.004 28 I HA 0.218 4.397 4.170 0.015 0.000 0.287 28 I C 0.231 176.396 176.117 0.081 0.000 1.144 28 I CA -0.593 60.780 61.300 0.121 0.000 1.353 28 I CB 0.272 38.377 38.000 0.176 0.000 1.417 28 I HN -0.080 nan 8.210 nan 0.000 0.602 29 N N 2.411 121.157 118.700 0.076 0.000 2.408 29 N HA 0.362 5.111 4.740 0.015 0.000 0.260 29 N C -2.509 173.036 175.510 0.059 0.000 1.242 29 N CA -1.040 52.039 53.050 0.048 0.000 0.959 29 N CB 0.031 38.539 38.487 0.035 0.000 1.201 29 N HN 0.515 nan 8.380 nan 0.000 0.511 30 P HA 0.066 nan 4.420 nan 0.000 0.269 30 P C -1.176 176.128 177.300 0.007 0.000 1.209 30 P CA 0.172 63.242 63.100 -0.051 0.000 0.776 30 P CB 0.307 31.952 31.700 -0.092 0.000 0.876 31 F N -1.298 118.542 119.950 -0.185 0.000 2.654 31 F HA 0.764 5.297 4.527 0.010 0.000 0.334 31 F C -0.616 175.077 175.800 -0.178 0.000 1.078 31 F CA -0.966 56.928 58.000 -0.176 0.000 0.986 31 F CB 0.663 39.529 39.000 -0.225 0.000 1.362 31 F HN 0.011 nan 8.300 nan 0.000 0.498 32 T N 1.690 116.301 114.554 0.095 0.000 2.829 32 T HA 0.642 5.002 4.350 0.015 0.000 0.282 32 T C -0.079 174.715 174.700 0.156 0.000 0.990 32 T CA -0.295 61.798 62.100 -0.012 0.000 1.028 32 T CB 1.279 70.168 68.868 0.035 0.000 0.951 32 T HN 0.915 nan 8.240 nan 0.000 0.460 33 A N 1.853 124.664 122.820 -0.015 0.000 2.548 33 A HA 0.503 4.832 4.320 0.015 0.000 0.247 33 A C 1.548 179.265 177.584 0.221 0.000 1.067 33 A CA 0.526 52.641 52.037 0.130 0.000 0.757 33 A CB -0.921 18.117 19.000 0.063 0.000 0.996 33 A HN 1.543 nan 8.150 nan 0.000 0.504 34 G N 1.415 110.392 108.800 0.295 0.000 2.238 34 G HA2 -0.183 3.786 3.960 0.015 0.000 0.217 34 G HA3 -0.183 3.786 3.960 0.015 0.000 0.217 34 G C 0.319 175.432 174.900 0.355 0.000 0.996 34 G CA 0.303 45.585 45.100 0.305 0.000 0.632 34 G HN 0.869 nan 8.290 nan 0.000 0.503 35 Q N -0.279 119.711 119.800 0.318 0.000 2.396 35 Q HA 0.626 4.975 4.340 0.015 0.000 0.221 35 Q C 0.191 176.343 176.000 0.252 0.000 1.025 35 Q CA 0.041 55.968 55.803 0.207 0.000 0.946 35 Q CB 0.662 29.460 28.738 0.100 0.000 1.224 35 Q HN 0.679 nan 8.270 nan 0.000 0.539 36 F N -2.570 117.420 119.950 0.067 0.000 2.611 36 F HA 0.777 5.318 4.527 0.024 0.000 0.324 36 F C -0.152 175.602 175.800 -0.077 0.000 1.061 36 F CA -0.913 57.046 58.000 -0.068 0.000 0.954 36 F CB 1.445 40.374 39.000 -0.117 0.000 1.301 36 F HN 0.380 nan 8.300 nan 0.000 0.482 37 T N -0.403 114.144 114.554 -0.012 0.000 2.762 37 T HA 0.504 4.863 4.350 0.015 0.000 0.272 37 T C -1.343 173.403 174.700 0.076 0.000 0.982 37 T CA -0.887 61.217 62.100 0.007 0.000 1.013 37 T CB 1.311 70.182 68.868 0.004 0.000 1.309 37 T HN 0.648 nan 8.240 nan 0.000 0.572 38 K N 1.873 122.295 120.400 0.037 0.000 2.292 38 K HA 0.532 4.861 4.320 0.015 0.000 0.257 38 K C -0.934 175.653 176.600 -0.021 0.000 0.940 38 K CA -0.594 55.697 56.287 0.007 0.000 0.811 38 K CB 1.775 34.288 32.500 0.022 0.000 1.120 38 K HN 0.447 nan 8.250 nan 0.000 0.428 39 L N 1.327 122.549 121.223 -0.001 0.000 2.325 39 L HA 0.597 4.946 4.340 0.015 0.000 0.279 39 L C 0.531 177.382 176.870 -0.033 0.000 1.054 39 L CA -0.672 54.122 54.840 -0.077 0.000 0.804 39 L CB 1.712 43.630 42.059 -0.235 0.000 1.200 39 L HN 0.733 nan 8.230 nan 0.000 0.436 40 G N 3.029 111.778 108.800 -0.084 0.000 2.682 40 G HA2 0.723 4.692 3.960 0.015 0.000 0.300 40 G HA3 0.723 4.692 3.960 0.015 0.000 0.300 40 G C -1.366 173.460 174.900 -0.124 0.000 1.391 40 G CA -0.396 44.643 45.100 -0.103 0.000 0.990 40 G HN 0.373 nan 8.290 nan 0.000 0.501 41 L N 0.147 121.307 121.223 -0.105 0.000 2.327 41 L HA 0.555 4.904 4.340 0.015 0.000 0.258 41 L C -0.084 176.724 176.870 -0.105 0.000 1.024 41 L CA -1.038 53.739 54.840 -0.106 0.000 0.825 41 L CB 2.850 44.862 42.059 -0.078 0.000 1.386 41 L HN 0.574 nan 8.230 nan 0.000 0.417 42 E N 1.909 122.049 120.200 -0.100 0.000 2.223 42 E HA 0.439 4.798 4.350 0.015 0.000 0.282 42 E C -1.356 175.207 176.600 -0.062 0.000 1.046 42 E CA -0.262 56.087 56.400 -0.084 0.000 0.857 42 E CB 0.796 30.448 29.700 -0.080 0.000 1.055 42 E HN 0.350 nan 8.360 nan 0.000 0.409 43 I N 4.245 124.782 120.570 -0.054 0.000 2.447 43 I HA 0.134 4.313 4.170 0.015 0.000 0.287 43 I C -0.535 175.559 176.117 -0.038 0.000 1.023 43 I CA -0.740 60.534 61.300 -0.044 0.000 1.083 43 I CB 1.796 39.771 38.000 -0.041 0.000 1.245 43 I HN 0.608 nan 8.210 nan 0.000 0.434 44 D N 5.264 125.644 120.400 -0.033 0.000 2.708 44 D HA -0.197 4.453 4.640 0.015 0.000 0.236 44 D C 1.126 177.410 176.300 -0.027 0.000 1.146 44 D CA 1.629 55.613 54.000 -0.027 0.000 0.662 44 D CB -0.796 39.989 40.800 -0.025 0.000 1.059 44 D HN 1.191 nan 8.370 nan 0.000 0.428 45 G N 0.084 108.866 108.800 -0.030 0.000 2.179 45 G HA2 -0.315 3.655 3.960 0.015 0.000 0.260 45 G HA3 -0.315 3.655 3.960 0.015 0.000 0.260 45 G C 0.096 174.977 174.900 -0.031 0.000 0.977 45 G CA 0.997 46.081 45.100 -0.028 0.000 0.641 45 G HN 0.767 nan 8.290 nan 0.000 0.533 46 E N -0.330 119.847 120.200 -0.037 0.000 2.343 46 E HA 0.770 5.129 4.350 0.015 0.000 0.270 46 E C -0.079 176.487 176.600 -0.058 0.000 0.895 46 E CA -1.453 54.923 56.400 -0.041 0.000 0.767 46 E CB 1.261 30.941 29.700 -0.032 0.000 1.248 46 E HN 0.002 nan 8.360 nan 0.000 0.440 47 R N 1.450 121.908 120.500 -0.070 0.000 2.347 47 R HA 0.342 4.692 4.340 0.015 0.000 0.304 47 R C -0.726 175.527 176.300 -0.077 0.000 1.072 47 R CA -0.511 55.530 56.100 -0.099 0.000 0.980 47 R CB 0.859 31.080 30.300 -0.131 0.000 0.986 47 R HN 0.426 nan 8.270 nan 0.000 0.448 48 V N 4.289 124.156 119.914 -0.078 0.000 2.540 48 V HA 0.387 4.516 4.120 0.015 0.000 0.302 48 V C 0.006 176.064 176.094 -0.059 0.000 1.035 48 V CA -0.761 61.504 62.300 -0.058 0.000 0.873 48 V CB 1.874 33.670 31.823 -0.045 0.000 0.992 48 V HN 0.769 nan 8.190 nan 0.000 0.428 49 Q N 4.460 124.230 119.800 -0.049 0.000 2.456 49 Q HA 0.838 5.188 4.340 0.015 0.000 0.283 49 Q C -1.521 174.450 176.000 -0.049 0.000 1.084 49 Q CA -1.270 54.510 55.803 -0.039 0.000 0.801 49 Q CB 3.100 31.809 28.738 -0.048 0.000 1.434 49 Q HN 0.487 nan 8.270 nan 0.000 0.419 50 R N 0.035 120.499 120.500 -0.059 0.000 2.739 50 R HA 0.689 5.038 4.340 0.015 0.000 0.271 50 R C -1.246 174.776 176.300 -0.463 0.000 1.010 50 R CA -0.570 55.381 56.100 -0.248 0.000 0.897 50 R CB 2.112 32.238 30.300 -0.291 0.000 1.236 50 R HN 0.876 nan 8.270 nan 0.000 0.466 51 A N 1.723 124.180 122.820 -0.605 0.000 2.401 51 A HA 0.565 4.894 4.320 0.015 0.000 0.259 51 A C -1.141 175.774 177.584 -1.114 0.000 1.103 51 A CA 0.214 51.887 52.037 -0.607 0.000 0.789 51 A CB 0.055 18.618 19.000 -0.729 0.000 1.035 51 A HN 0.515 nan 8.150 nan 0.000 0.491 52 Y N 0.695 120.855 120.300 -0.232 0.000 2.421 52 Y HA 0.370 4.929 4.550 0.015 0.000 0.339 52 Y C 0.470 176.332 175.900 -0.062 0.000 0.996 52 Y CA -0.486 57.477 58.100 -0.228 0.000 1.046 52 Y CB 2.116 40.393 38.460 -0.304 0.000 1.226 52 Y HN 0.625 nan 8.280 nan 0.000 0.445 53 S N 1.885 117.656 115.700 0.119 0.000 2.565 53 S HA 0.243 4.722 4.470 0.015 0.000 0.276 53 S C -0.843 173.825 174.600 0.113 0.000 1.326 53 S CA -0.579 57.720 58.200 0.166 0.000 1.045 53 S CB 0.112 63.448 63.200 0.226 0.000 0.918 53 S HN 0.382 nan 8.310 nan 0.000 0.505 54 Y N 1.393 121.739 120.300 0.076 0.000 2.526 54 Y HA 0.075 4.633 4.550 0.013 0.000 0.330 54 Y C 1.374 177.248 175.900 -0.043 0.000 1.156 54 Y CA -0.169 57.834 58.100 -0.161 0.000 1.419 54 Y CB 0.194 38.398 38.460 -0.426 0.000 1.250 54 Y HN 0.388 nan 8.280 nan 0.000 0.540 55 V N 2.323 122.260 119.914 0.037 0.000 2.825 55 V HA -0.124 4.005 4.120 0.015 0.000 0.246 55 V C 0.810 176.933 176.094 0.048 0.000 1.068 55 V CA 0.567 62.870 62.300 0.004 0.000 1.088 55 V CB -0.502 31.270 31.823 -0.085 0.000 0.733 55 V HN 0.810 nan 8.190 nan 0.000 0.468 56 N N 2.043 120.795 118.700 0.086 0.000 2.508 56 N HA 0.211 4.960 4.740 0.015 0.000 0.264 56 N C 0.037 175.640 175.510 0.156 0.000 1.216 56 N CA 0.436 53.555 53.050 0.114 0.000 0.943 56 N CB 1.346 39.895 38.487 0.105 0.000 1.113 56 N HN 0.205 nan 8.380 nan 0.000 0.447 57 A N 1.961 124.832 122.820 0.085 0.000 2.520 57 A HA 0.168 4.497 4.320 0.015 0.000 0.235 57 A C -1.173 176.264 177.584 -0.245 0.000 1.065 57 A CA -0.868 51.150 52.037 -0.032 0.000 0.764 57 A CB -0.194 18.860 19.000 0.089 0.000 1.002 57 A HN 0.659 nan 8.150 nan 0.000 0.502 58 P HA -0.086 nan 4.420 nan 0.000 0.223 58 P C 0.434 177.338 177.300 -0.660 0.000 1.151 58 P CA 1.388 63.734 63.100 -1.256 0.000 0.787 58 P CB 0.024 30.747 31.700 -1.629 0.000 0.788 59 D N -2.391 117.769 120.400 -0.401 0.000 2.339 59 D HA -0.020 4.629 4.640 0.015 0.000 0.217 59 D C 0.153 176.411 176.300 -0.071 0.000 1.050 59 D CA 0.008 53.914 54.000 -0.157 0.000 0.856 59 D CB -0.866 39.945 40.800 0.018 0.000 0.922 59 D HN 0.008 nan 8.370 nan 0.000 0.518 60 N N 1.621 120.282 118.700 -0.065 0.000 2.437 60 N HA 0.153 4.902 4.740 0.015 0.000 0.259 60 N C -1.867 173.656 175.510 0.020 0.000 0.983 60 N CA -2.059 50.994 53.050 0.004 0.000 0.937 60 N CB 2.012 40.523 38.487 0.041 0.000 1.122 60 N HN -0.184 nan 8.380 nan 0.000 0.499 61 P HA 0.030 nan 4.420 nan 0.000 0.245 61 P C -0.648 176.725 177.300 0.121 0.000 1.212 61 P CA 0.234 63.345 63.100 0.018 0.000 0.774 61 P CB 0.243 31.898 31.700 -0.074 0.000 0.999 62 N N 1.500 120.298 118.700 0.162 0.000 2.663 62 N HA 0.150 4.899 4.740 0.015 0.000 0.250 62 N C 0.212 175.813 175.510 0.152 0.000 1.129 62 N CA -0.030 53.161 53.050 0.236 0.000 0.995 62 N CB 0.030 38.628 38.487 0.185 0.000 1.324 62 N HN 0.234 nan 8.380 nan 0.000 0.512 63 L N 0.930 122.256 121.223 0.170 0.000 2.499 63 L HA 0.117 4.466 4.340 0.015 0.000 0.273 63 L C 0.921 177.698 176.870 -0.154 0.000 1.195 63 L CA 0.470 55.336 54.840 0.043 0.000 0.882 63 L CB 0.230 42.407 42.059 0.196 0.000 1.133 63 L HN 0.364 nan 8.230 nan 0.000 0.483 64 E N 3.073 123.037 120.200 -0.393 0.000 2.272 64 E HA 0.572 4.931 4.350 0.015 0.000 0.269 64 E C -1.740 174.520 176.600 -0.567 0.000 0.877 64 E CA -0.642 55.585 56.400 -0.289 0.000 0.755 64 E CB 1.476 31.176 29.700 0.000 0.000 1.192 64 E HN 0.313 nan 8.360 nan 0.000 0.422 65 F N 3.085 123.117 119.950 0.137 0.000 2.547 65 F HA 0.334 4.869 4.527 0.013 0.000 0.316 65 F C -1.001 174.897 175.800 0.162 0.000 1.121 65 F CA -0.927 57.121 58.000 0.080 0.000 0.911 65 F CB 1.356 40.314 39.000 -0.070 0.000 1.179 65 F HN 0.407 nan 8.300 nan 0.000 0.443 66 Y N 4.324 124.745 120.300 0.203 0.000 2.342 66 Y HA 0.756 5.315 4.550 0.014 0.000 0.338 66 Y C -1.773 174.145 175.900 0.031 0.000 0.965 66 Y CA -1.555 56.654 58.100 0.183 0.000 1.159 66 Y CB 0.736 39.363 38.460 0.277 0.000 1.157 66 Y HN 0.544 nan 8.280 nan 0.000 0.486 67 L N 5.947 126.976 121.223 -0.323 0.000 2.341 67 L HA 0.687 5.036 4.340 0.015 0.000 0.267 67 L C -0.929 175.638 176.870 -0.505 0.000 1.009 67 L CA -0.967 53.536 54.840 -0.562 0.000 0.819 67 L CB 2.139 43.578 42.059 -1.034 0.000 1.323 67 L HN 0.459 nan 8.230 nan 0.000 0.425 68 V N 0.846 120.632 119.914 -0.214 0.000 2.555 68 V HA 0.493 4.622 4.120 0.015 0.000 0.302 68 V C -0.246 175.914 176.094 0.111 0.000 1.038 68 V CA -0.312 61.969 62.300 -0.032 0.000 0.887 68 V CB 2.134 33.927 31.823 -0.050 0.000 0.991 68 V HN 0.817 nan 8.190 nan 0.000 0.434 69 T N 6.471 121.167 114.554 0.236 0.000 2.750 69 T HA 0.228 4.587 4.350 0.015 0.000 0.286 69 T C -0.049 174.687 174.700 0.060 0.000 0.911 69 T CA 0.007 62.219 62.100 0.187 0.000 1.130 69 T CB 0.279 69.242 68.868 0.158 0.000 0.873 69 T HN 0.520 nan 8.240 nan 0.000 0.536 70 V N 8.410 128.332 119.914 0.014 0.000 2.470 70 V HA 0.197 4.326 4.120 0.015 0.000 0.276 70 V C -1.647 174.421 176.094 -0.043 0.000 1.040 70 V CA -1.916 60.349 62.300 -0.058 0.000 1.008 70 V CB 0.245 32.000 31.823 -0.114 0.000 0.990 70 V HN 0.686 nan 8.190 nan 0.000 0.477 71 P HA 0.127 nan 4.420 nan 0.000 0.268 71 P C -0.094 177.179 177.300 -0.045 0.000 1.204 71 P CA 0.094 63.174 63.100 -0.034 0.000 0.768 71 P CB 0.663 32.346 31.700 -0.028 0.000 0.842 72 Q N -0.660 119.119 119.800 -0.035 0.000 2.362 72 Q HA -0.173 4.176 4.340 0.015 0.000 0.220 72 Q C 0.881 176.856 176.000 -0.041 0.000 0.713 72 Q CA 1.628 57.409 55.803 -0.036 0.000 1.345 72 Q CB -2.578 26.139 28.738 -0.036 0.000 1.570 72 Q HN 0.800 nan 8.270 nan 0.000 0.701 73 G N 0.121 108.895 108.800 -0.044 0.000 2.491 73 G HA2 0.239 4.208 3.960 0.015 0.000 0.242 73 G HA3 0.239 4.208 3.960 0.015 0.000 0.242 73 G C 0.676 175.558 174.900 -0.029 0.000 1.266 73 G CA 0.223 45.297 45.100 -0.043 0.000 0.844 73 G HN 0.087 nan 8.290 nan 0.000 0.571 74 K N 1.141 121.524 120.400 -0.028 0.000 1.991 74 K HA 0.015 4.344 4.320 0.015 0.000 0.207 74 K C 2.145 178.737 176.600 -0.015 0.000 1.045 74 K CA 1.102 57.374 56.287 -0.024 0.000 0.937 74 K CB -0.469 32.015 32.500 -0.027 0.000 0.720 74 K HN 0.369 nan 8.250 nan 0.000 0.438 75 L N 0.411 121.634 121.223 0.001 0.000 2.221 75 L HA 0.091 4.440 4.340 0.015 0.000 0.202 75 L C 2.031 178.924 176.870 0.038 0.000 1.074 75 L CA 1.788 56.639 54.840 0.018 0.000 0.795 75 L CB -0.694 41.390 42.059 0.043 0.000 0.960 75 L HN 0.380 nan 8.230 nan 0.000 0.458 76 S N -0.041 115.703 115.700 0.073 0.000 2.374 76 S HA -0.085 4.394 4.470 0.015 0.000 0.227 76 S C -0.439 174.212 174.600 0.085 0.000 1.037 76 S CA 1.369 59.642 58.200 0.121 0.000 1.024 76 S CB -2.068 61.224 63.200 0.153 0.000 0.861 76 S HN 0.338 nan 8.310 nan 0.000 0.456 77 P HA 0.039 nan 4.420 nan 0.000 0.219 77 P C 1.607 178.857 177.300 -0.082 0.000 1.150 77 P CA 0.828 63.904 63.100 -0.042 0.000 0.814 77 P CB -0.010 31.668 31.700 -0.036 0.000 0.787 78 R N -0.608 119.858 120.500 -0.056 0.000 2.090 78 R HA 0.082 4.431 4.340 0.015 0.000 0.228 78 R C 2.248 178.494 176.300 -0.089 0.000 1.110 78 R CA 0.902 56.960 56.100 -0.071 0.000 0.973 78 R CB -1.357 28.912 30.300 -0.052 0.000 0.869 78 R HN 0.305 nan 8.270 nan 0.000 0.440 79 L N 0.219 121.407 121.223 -0.058 0.000 2.083 79 L HA -0.097 4.252 4.340 0.015 0.000 0.209 79 L C 2.466 179.220 176.870 -0.193 0.000 1.083 79 L CA 1.217 56.033 54.840 -0.040 0.000 0.752 79 L CB -0.568 41.516 42.059 0.042 0.000 0.899 79 L HN 0.122 nan 8.230 nan 0.000 0.433 80 A N -0.143 122.424 122.820 -0.421 0.000 2.067 80 A HA -0.023 4.306 4.320 0.015 0.000 0.219 80 A C 2.304 179.558 177.584 -0.549 0.000 1.158 80 A CA 1.433 52.860 52.037 -1.017 0.000 0.661 80 A CB -0.420 18.107 19.000 -0.788 0.000 0.801 80 A HN 0.390 nan 8.150 nan 0.000 0.452 81 A N -0.769 121.871 122.820 -0.300 0.000 2.238 81 A HA 0.458 4.787 4.320 0.015 0.000 0.210 81 A C 0.804 178.298 177.584 -0.151 0.000 1.179 81 A CA -0.315 51.604 52.037 -0.196 0.000 0.827 81 A CB -0.300 18.619 19.000 -0.135 0.000 0.856 81 A HN 0.419 nan 8.150 nan 0.000 0.488 82 L N 0.732 121.866 121.223 -0.148 0.000 2.461 82 L HA 0.169 4.518 4.340 0.015 0.000 0.272 82 L C 0.048 176.870 176.870 -0.080 0.000 1.197 82 L CA 0.028 54.816 54.840 -0.088 0.000 0.836 82 L CB 0.376 42.404 42.059 -0.052 0.000 1.105 82 L HN 0.069 nan 8.230 nan 0.000 0.477 83 K N 2.308 122.676 120.400 -0.055 0.000 2.340 83 K HA 0.502 4.831 4.320 0.015 0.000 0.244 83 K C -2.461 174.121 176.600 -0.029 0.000 0.973 83 K CA -2.657 53.602 56.287 -0.047 0.000 0.828 83 K CB 1.218 33.691 32.500 -0.045 0.000 1.226 83 K HN 0.083 nan 8.250 nan 0.000 0.437 84 P HA 0.011 nan 4.420 nan 0.000 0.262 84 P C 0.627 177.918 177.300 -0.016 0.000 1.182 84 P CA 1.173 64.260 63.100 -0.022 0.000 0.761 84 P CB 0.339 32.023 31.700 -0.027 0.000 0.795 85 G N 1.971 110.766 108.800 -0.009 0.000 2.234 85 G HA2 -0.188 3.781 3.960 0.015 0.000 0.235 85 G HA3 -0.188 3.781 3.960 0.015 0.000 0.235 85 G C 0.046 174.949 174.900 0.005 0.000 0.997 85 G CA -0.269 44.832 45.100 0.001 0.000 0.623 85 G HN 0.497 nan 8.290 nan 0.000 0.514 86 D N 1.376 121.775 120.400 -0.002 0.000 2.362 86 D HA 0.483 5.132 4.640 0.015 0.000 0.242 86 D C 0.704 177.010 176.300 0.010 0.000 1.132 86 D CA 0.194 54.193 54.000 -0.003 0.000 0.907 86 D CB 0.725 41.515 40.800 -0.016 0.000 1.195 86 D HN 0.529 nan 8.370 nan 0.000 0.429 87 E N -0.221 119.984 120.200 0.009 0.000 2.283 87 E HA 0.528 4.887 4.350 0.015 0.000 0.271 87 E C -0.893 175.707 176.600 -0.000 0.000 1.031 87 E CA -0.808 55.605 56.400 0.020 0.000 0.868 87 E CB 2.265 31.980 29.700 0.024 0.000 1.094 87 E HN 0.060 nan 8.360 nan 0.000 0.401 88 V N 2.059 121.979 119.914 0.009 0.000 2.932 88 V HA 0.181 4.310 4.120 0.015 0.000 0.307 88 V C -1.411 174.675 176.094 -0.013 0.000 1.147 88 V CA -0.602 61.682 62.300 -0.027 0.000 0.951 88 V CB 2.115 33.915 31.823 -0.039 0.000 1.031 88 V HN 0.718 nan 8.190 nan 0.000 0.426 89 Q N 2.959 122.714 119.800 -0.075 0.000 2.314 89 Q HA 0.658 5.007 4.340 0.015 0.000 0.258 89 Q C -1.367 174.636 176.000 0.006 0.000 0.954 89 Q CA -0.241 55.519 55.803 -0.072 0.000 0.890 89 Q CB 1.594 30.142 28.738 -0.316 0.000 1.210 89 Q HN 0.711 nan 8.270 nan 0.000 0.410 90 V N 4.395 124.388 119.914 0.133 0.000 2.483 90 V HA 0.259 4.388 4.120 0.015 0.000 0.297 90 V C -0.417 175.805 176.094 0.212 0.000 1.027 90 V CA -0.945 61.437 62.300 0.137 0.000 0.855 90 V CB 1.775 33.710 31.823 0.187 0.000 0.995 90 V HN 0.606 nan 8.190 nan 0.000 0.424 91 V N 4.328 124.341 119.914 0.165 0.000 2.585 91 V HA 0.039 4.169 4.120 0.015 0.000 0.296 91 V C 1.518 177.710 176.094 0.164 0.000 1.035 91 V CA 0.674 63.082 62.300 0.180 0.000 1.084 91 V CB 1.385 33.281 31.823 0.122 0.000 0.953 91 V HN 1.086 nan 8.190 nan 0.000 0.483 92 S N 2.349 118.135 115.700 0.144 0.000 2.387 92 S HA -0.067 4.412 4.470 0.015 0.000 0.226 92 S C 0.769 175.422 174.600 0.088 0.000 1.026 92 S CA 0.608 58.874 58.200 0.110 0.000 0.972 92 S CB -0.062 63.176 63.200 0.063 0.000 0.814 92 S HN 0.874 nan 8.310 nan 0.000 0.477 93 D N 1.651 122.087 120.400 0.061 0.000 2.317 93 D HA 0.560 5.209 4.640 0.015 0.000 0.234 93 D C -0.122 176.180 176.300 0.003 0.000 1.112 93 D CA -0.210 53.807 54.000 0.029 0.000 0.840 93 D CB 1.224 42.028 40.800 0.006 0.000 1.078 93 D HN 0.217 nan 8.370 nan 0.000 0.486 94 A N 2.910 125.739 122.820 0.016 0.000 2.429 94 A HA 0.472 4.801 4.320 0.015 0.000 0.242 94 A C 0.204 177.639 177.584 -0.248 0.000 1.088 94 A CA -0.053 51.947 52.037 -0.061 0.000 0.784 94 A CB 0.472 19.503 19.000 0.051 0.000 1.038 94 A HN 0.510 nan 8.150 nan 0.000 0.501 95 S N -1.401 113.955 115.700 -0.573 0.000 2.632 95 S HA 0.886 5.365 4.470 0.015 0.000 0.289 95 S C -0.088 173.922 174.600 -0.985 0.000 1.115 95 S CA 0.146 57.883 58.200 -0.773 0.000 0.889 95 S CB 1.970 64.616 63.200 -0.923 0.000 1.116 95 S HN 2.369 nan 8.310 nan 0.000 0.486 96 G N 0.192 108.592 108.800 -0.667 0.000 2.525 96 G HA2 0.084 4.053 3.960 0.015 0.000 0.685 96 G HA3 0.084 4.053 3.960 0.015 0.000 0.685 96 G C -0.930 173.742 174.900 -0.379 0.000 1.285 96 G CA -0.923 44.034 45.100 -0.238 0.000 0.849 96 G HN 0.518 nan 8.290 nan 0.000 0.653 97 F N 0.342 120.442 119.950 0.250 0.000 2.668 97 F HA 0.373 4.904 4.527 0.006 0.000 0.301 97 F C 1.064 177.049 175.800 0.310 0.000 1.106 97 F CA -0.555 57.581 58.000 0.228 0.000 1.289 97 F CB 0.678 39.792 39.000 0.189 0.000 1.006 97 F HN 0.351 nan 8.300 nan 0.000 0.535 98 F N 2.941 123.058 119.950 0.279 0.000 2.640 98 F HA 0.447 4.982 4.527 0.013 0.000 0.354 98 F C 0.135 176.062 175.800 0.212 0.000 1.213 98 F CA -1.121 57.030 58.000 0.251 0.000 1.314 98 F CB -0.396 38.742 39.000 0.231 0.000 1.679 98 F HN -0.157 nan 8.300 nan 0.000 0.622 99 V N 0.833 120.830 119.914 0.137 0.000 3.114 99 V HA 0.379 4.508 4.120 0.015 0.000 0.308 99 V C 0.672 176.813 176.094 0.078 0.000 1.168 99 V CA -1.066 61.298 62.300 0.106 0.000 1.015 99 V CB 1.871 33.775 31.823 0.136 0.000 1.050 99 V HN 0.337 nan 8.190 nan 0.000 0.433 100 L N -0.367 120.912 121.223 0.093 0.000 2.131 100 L HA -0.070 4.279 4.340 0.015 0.000 0.210 100 L C 2.302 179.238 176.870 0.110 0.000 1.092 100 L CA 1.737 56.645 54.840 0.113 0.000 0.759 100 L CB -0.394 41.765 42.059 0.167 0.000 0.903 100 L HN 0.883 nan 8.230 nan 0.000 0.435 101 D N 0.215 120.680 120.400 0.109 0.000 2.228 101 D HA -0.182 4.467 4.640 0.015 0.000 0.203 101 D C 1.530 177.900 176.300 0.117 0.000 0.988 101 D CA 1.153 55.215 54.000 0.105 0.000 0.864 101 D CB 0.231 41.099 40.800 0.113 0.000 0.928 101 D HN 0.403 nan 8.370 nan 0.000 0.469 102 E N -0.270 120.011 120.200 0.136 0.000 2.501 102 E HA 0.097 4.456 4.350 0.015 0.000 0.201 102 E C -0.096 176.565 176.600 0.102 0.000 1.016 102 E CA -0.036 56.465 56.400 0.169 0.000 0.920 102 E CB 1.503 31.353 29.700 0.249 0.000 1.023 102 E HN 0.031 nan 8.360 nan 0.000 0.474 103 V N 4.838 124.751 119.914 -0.001 0.000 2.370 103 V HA 0.226 4.355 4.120 0.015 0.000 0.279 103 V C -2.062 173.905 176.094 -0.211 0.000 1.029 103 V CA -1.714 60.454 62.300 -0.221 0.000 0.870 103 V CB 1.465 33.207 31.823 -0.136 0.000 0.984 103 V HN 0.013 nan 8.190 nan 0.000 0.451 104 P HA 0.197 nan 4.420 nan 0.000 0.274 104 P C -0.617 176.646 177.300 -0.061 0.000 1.231 104 P CA -0.522 62.432 63.100 -0.244 0.000 0.790 104 P CB 0.681 32.170 31.700 -0.352 0.000 0.951 105 D N 0.442 120.821 120.400 -0.034 0.000 2.548 105 D HA 0.116 4.765 4.640 0.015 0.000 0.231 105 D C 0.371 176.737 176.300 0.110 0.000 1.142 105 D CA 0.749 54.741 54.000 -0.013 0.000 0.866 105 D CB -0.193 40.558 40.800 -0.082 0.000 1.190 105 D HN 0.530 nan 8.370 nan 0.000 0.469 106 C N -0.141 119.300 119.300 0.236 0.000 3.321 106 C HA 0.410 4.879 4.460 0.015 0.000 0.329 106 C C 1.505 176.639 174.990 0.241 0.000 1.394 106 C CA -0.844 58.312 59.018 0.231 0.000 1.291 106 C CB 1.350 29.248 27.740 0.263 0.000 1.606 106 C HN 0.768 nan 8.230 nan 0.000 0.463 107 E N 0.797 121.098 120.200 0.167 0.000 2.047 107 E HA -0.004 4.355 4.350 0.015 0.000 0.191 107 E C 0.185 176.858 176.600 0.122 0.000 0.987 107 E CA 1.482 57.959 56.400 0.129 0.000 0.799 107 E CB 0.205 29.959 29.700 0.090 0.000 0.752 107 E HN 0.808 nan 8.360 nan 0.000 0.449 108 T N 1.289 115.904 114.554 0.102 0.000 2.809 108 T HA 0.362 4.722 4.350 0.015 0.000 0.284 108 T C -1.076 173.599 174.700 -0.041 0.000 0.992 108 T CA -0.626 61.457 62.100 -0.028 0.000 0.957 108 T CB 1.543 70.362 68.868 -0.083 0.000 0.942 108 T HN 0.054 nan 8.240 nan 0.000 0.439 109 L N 4.399 125.473 121.223 -0.249 0.000 2.255 109 L HA 0.575 4.924 4.340 0.015 0.000 0.289 109 L C -1.432 175.258 176.870 -0.301 0.000 1.046 109 L CA -0.681 53.958 54.840 -0.334 0.000 0.816 109 L CB 0.037 41.591 42.059 -0.841 0.000 1.197 109 L HN 0.635 nan 8.230 nan 0.000 0.427 110 W N 6.489 127.667 121.300 -0.204 0.000 2.390 110 W HA 0.591 5.259 4.660 0.014 0.000 0.312 110 W C -0.273 176.079 176.519 -0.277 0.000 1.123 110 W CA -0.428 56.793 57.345 -0.208 0.000 1.202 110 W CB 1.174 30.552 29.460 -0.135 0.000 1.251 110 W HN 0.320 nan 8.180 nan 0.000 0.511 111 M N 5.359 124.841 119.600 -0.196 0.000 2.053 111 M HA 0.377 4.866 4.480 0.015 0.000 0.297 111 M C -1.062 174.986 176.300 -0.420 0.000 0.921 111 M CA -0.397 54.500 55.300 -0.671 0.000 0.918 111 M CB 0.866 32.662 32.600 -1.341 0.000 1.499 111 M HN 0.127 nan 8.290 nan 0.000 0.422 112 L N 2.933 124.133 121.223 -0.039 0.000 2.296 112 L HA 0.958 5.307 4.340 0.015 0.000 0.286 112 L C -0.165 176.904 176.870 0.333 0.000 1.023 112 L CA -0.703 54.220 54.840 0.139 0.000 0.812 112 L CB 1.482 43.597 42.059 0.094 0.000 1.223 112 L HN 0.747 nan 8.230 nan 0.000 0.421 113 A N 1.639 124.633 122.820 0.289 0.000 2.449 113 A HA 0.788 5.117 4.320 0.015 0.000 0.302 113 A C -0.292 177.394 177.584 0.170 0.000 1.048 113 A CA -0.543 51.624 52.037 0.217 0.000 0.708 113 A CB 1.897 21.051 19.000 0.256 0.000 1.274 113 A HN 0.667 nan 8.150 nan 0.000 0.410 114 T N -0.143 114.440 114.554 0.048 0.000 2.867 114 T HA 0.672 5.031 4.350 0.015 0.000 0.282 114 T C 0.992 175.766 174.700 0.123 0.000 1.000 114 T CA 0.492 62.638 62.100 0.076 0.000 1.042 114 T CB 1.168 70.026 68.868 -0.016 0.000 0.973 114 T HN 2.605 nan 8.240 nan 0.000 0.465 115 G N 3.023 111.945 108.800 0.203 0.000 2.622 115 G HA2 -0.393 3.577 3.960 0.015 0.000 0.307 115 G HA3 -0.393 3.577 3.960 0.015 0.000 0.307 115 G C 1.092 176.128 174.900 0.226 0.000 1.226 115 G CA 1.326 46.538 45.100 0.187 0.000 0.997 115 G HN 1.888 nan 8.290 nan 0.000 0.551 116 T N -1.102 113.450 114.554 -0.004 0.000 3.148 116 T HA 0.509 4.868 4.350 0.015 0.000 0.253 116 T C 2.087 176.865 174.700 0.130 0.000 1.134 116 T CA 1.352 63.355 62.100 -0.162 0.000 1.051 116 T CB 0.155 68.821 68.868 -0.336 0.000 0.959 116 T HN 1.754 nan 8.240 nan 0.000 0.525 117 A N 0.794 123.581 122.820 -0.055 0.000 2.252 117 A HA 0.341 4.670 4.320 0.015 0.000 0.207 117 A C 1.892 179.346 177.584 -0.217 0.000 1.194 117 A CA -0.017 51.771 52.037 -0.416 0.000 0.809 117 A CB -0.821 17.612 19.000 -0.945 0.000 0.814 117 A HN 0.513 nan 8.150 nan 0.000 0.482 118 I N 0.019 120.546 120.570 -0.072 0.000 2.614 118 I HA -0.076 4.103 4.170 0.015 0.000 0.258 118 I C 2.227 178.282 176.117 -0.105 0.000 1.189 118 I CA 1.051 62.276 61.300 -0.124 0.000 1.462 118 I CB -0.444 37.281 38.000 -0.459 0.000 1.092 118 I HN 0.271 nan 8.210 nan 0.000 0.442 119 G N 1.501 110.293 108.800 -0.013 0.000 2.599 119 G HA2 -0.274 3.695 3.960 0.015 0.000 0.219 119 G HA3 -0.274 3.695 3.960 0.015 0.000 0.219 119 G C -0.423 174.484 174.900 0.011 0.000 1.193 119 G CA 1.223 46.324 45.100 0.002 0.000 0.778 119 G HN 0.328 nan 8.290 nan 0.000 0.589 120 P HA -0.120 nan 4.420 nan 0.000 0.216 120 P C 1.196 178.537 177.300 0.068 0.000 1.150 120 P CA 1.122 64.272 63.100 0.082 0.000 0.837 120 P CB -0.164 31.631 31.700 0.159 0.000 0.786 121 Y N -0.821 119.557 120.300 0.129 0.000 2.293 121 Y HA -0.060 4.500 4.550 0.016 0.000 0.291 121 Y C 2.373 178.273 175.900 -0.001 0.000 1.137 121 Y CA 0.418 58.541 58.100 0.039 0.000 1.202 121 Y CB -1.691 36.767 38.460 -0.002 0.000 0.990 121 Y HN -0.113 nan 8.280 nan 0.000 0.537 122 L N -1.343 119.940 121.223 0.099 0.000 2.093 122 L HA -0.191 4.158 4.340 0.015 0.000 0.208 122 L C 2.669 179.582 176.870 0.072 0.000 1.085 122 L CA 1.490 56.338 54.840 0.014 0.000 0.755 122 L CB -0.712 41.249 42.059 -0.163 0.000 0.904 122 L HN 0.180 nan 8.230 nan 0.000 0.435 123 S N 0.528 116.290 115.700 0.103 0.000 2.353 123 S HA -0.188 4.291 4.470 0.015 0.000 0.222 123 S C 2.004 176.712 174.600 0.180 0.000 1.035 123 S CA 1.360 59.652 58.200 0.154 0.000 1.025 123 S CB -0.222 63.112 63.200 0.223 0.000 0.902 123 S HN 0.270 nan 8.310 nan 0.000 0.440 124 I N 1.086 121.772 120.570 0.193 0.000 2.163 124 I HA -0.202 3.977 4.170 0.015 0.000 0.243 124 I C 2.247 178.494 176.117 0.217 0.000 1.085 124 I CA 1.310 62.739 61.300 0.215 0.000 1.347 124 I CB -0.303 37.811 38.000 0.190 0.000 1.044 124 I HN 0.319 nan 8.210 nan 0.000 0.408 125 L N -0.336 120.983 121.223 0.161 0.000 2.109 125 L HA -0.194 4.155 4.340 0.015 0.000 0.207 125 L C 2.560 179.583 176.870 0.254 0.000 1.086 125 L CA 1.188 56.116 54.840 0.147 0.000 0.760 125 L CB -0.478 41.576 42.059 -0.008 0.000 0.910 125 L HN 0.299 nan 8.230 nan 0.000 0.437 126 Q N -1.367 118.555 119.800 0.203 0.000 2.172 126 Q HA -0.211 4.138 4.340 0.015 0.000 0.200 126 Q C 2.043 178.180 176.000 0.230 0.000 0.964 126 Q CA 1.295 57.216 55.803 0.197 0.000 0.855 126 Q CB -0.106 28.721 28.738 0.149 0.000 0.918 126 Q HN 0.398 nan 8.270 nan 0.000 0.444 127 Y N 0.439 120.786 120.300 0.079 0.000 2.133 127 Y HA -0.087 4.473 4.550 0.015 0.000 0.287 127 Y C 1.693 177.626 175.900 0.054 0.000 1.134 127 Y CA 1.731 59.855 58.100 0.040 0.000 1.133 127 Y CB -0.408 38.065 38.460 0.020 0.000 0.987 127 Y HN 0.240 nan 8.280 nan 0.000 0.502 128 G N 0.069 108.938 108.800 0.114 0.000 2.143 128 G HA2 -0.223 3.746 3.960 0.015 0.000 0.249 128 G HA3 -0.223 3.746 3.960 0.015 0.000 0.249 128 G C 0.099 174.951 174.900 -0.081 0.000 0.981 128 G CA 0.356 45.496 45.100 0.067 0.000 0.665 128 G HN 0.403 nan 8.290 nan 0.000 0.528 129 Q N -0.139 119.532 119.800 -0.216 0.000 2.221 129 Q HA 0.472 4.822 4.340 0.015 0.000 0.242 129 Q C 0.648 176.634 176.000 -0.022 0.000 0.940 129 Q CA 0.187 55.858 55.803 -0.220 0.000 0.896 129 Q CB 1.008 29.471 28.738 -0.458 0.000 1.226 129 Q HN 0.360 nan 8.270 nan 0.000 0.463 130 D N -0.118 120.266 120.400 -0.026 0.000 2.772 130 D HA -0.160 4.490 4.640 0.015 0.000 0.233 130 D C 0.153 176.491 176.300 0.064 0.000 1.143 130 D CA 1.097 55.100 54.000 0.004 0.000 0.700 130 D CB -0.900 39.924 40.800 0.040 0.000 1.076 130 D HN 0.362 nan 8.370 nan 0.000 0.430 131 V N -4.121 115.846 119.914 0.087 0.000 3.432 131 V HA 0.636 4.765 4.120 0.015 0.000 0.298 131 V C 2.194 178.349 176.094 0.101 0.000 1.464 131 V CA 0.584 63.028 62.300 0.239 0.000 1.046 131 V CB 0.161 32.189 31.823 0.341 0.000 0.887 131 V HN 0.257 nan 8.190 nan 0.000 0.441 132 A N 2.721 125.530 122.820 -0.019 0.000 2.019 132 A HA -0.161 4.168 4.320 0.015 0.000 0.219 132 A C 2.310 179.821 177.584 -0.122 0.000 1.164 132 A CA 1.977 53.986 52.037 -0.047 0.000 0.644 132 A CB -0.523 18.440 19.000 -0.062 0.000 0.805 132 A HN 0.765 nan 8.150 nan 0.000 0.449 133 R N -1.652 118.670 120.500 -0.296 0.000 2.307 133 R HA 0.086 4.435 4.340 0.015 0.000 0.199 133 R C -0.804 175.221 176.300 -0.459 0.000 1.000 133 R CA 0.136 55.994 56.100 -0.403 0.000 1.023 133 R CB -0.348 29.638 30.300 -0.523 0.000 0.908 133 R HN 0.342 nan 8.270 nan 0.000 0.473 134 F N 1.489 121.429 119.950 -0.017 0.000 2.421 134 F HA 0.360 4.895 4.527 0.014 0.000 0.337 134 F C 1.423 177.209 175.800 -0.023 0.000 1.105 134 F CA -1.420 56.566 58.000 -0.023 0.000 1.049 134 F CB 1.905 40.883 39.000 -0.036 0.000 1.139 134 F HN -0.248 nan 8.300 nan 0.000 0.479 135 K N 1.646 122.133 120.400 0.146 0.000 2.062 135 K HA 0.029 4.358 4.320 0.015 0.000 0.205 135 K C -0.352 176.275 176.600 0.045 0.000 1.051 135 K CA 1.032 57.361 56.287 0.069 0.000 0.941 135 K CB 0.084 32.610 32.500 0.043 0.000 0.719 135 K HN 0.749 nan 8.250 nan 0.000 0.440 136 N N -0.078 118.633 118.700 0.018 0.000 2.269 136 N HA 0.368 5.117 4.740 0.015 0.000 0.304 136 N C -1.629 173.784 175.510 -0.161 0.000 1.072 136 N CA -0.654 52.344 53.050 -0.086 0.000 0.802 136 N CB 2.276 40.671 38.487 -0.154 0.000 1.348 136 N HN -0.083 nan 8.380 nan 0.000 0.484 137 L N 1.369 122.455 121.223 -0.228 0.000 2.365 137 L HA 0.725 5.074 4.340 0.015 0.000 0.273 137 L C -1.019 175.600 176.870 -0.418 0.000 1.000 137 L CA -1.084 53.552 54.840 -0.340 0.000 0.819 137 L CB 1.877 43.738 42.059 -0.329 0.000 1.284 137 L HN 0.208 nan 8.230 nan 0.000 0.418 138 V N 3.692 123.300 119.914 -0.510 0.000 2.525 138 V HA 0.403 4.532 4.120 0.015 0.000 0.299 138 V C -0.730 175.147 176.094 -0.362 0.000 1.034 138 V CA -0.471 61.516 62.300 -0.523 0.000 0.863 138 V CB 2.192 33.430 31.823 -0.975 0.000 0.999 138 V HN 0.457 nan 8.190 nan 0.000 0.423 139 L N 6.587 127.651 121.223 -0.265 0.000 2.287 139 L HA 0.757 5.106 4.340 0.015 0.000 0.287 139 L C -0.580 176.249 176.870 -0.068 0.000 1.022 139 L CA -0.008 54.708 54.840 -0.207 0.000 0.814 139 L CB 1.706 43.657 42.059 -0.180 0.000 1.217 139 L HN 0.466 nan 8.230 nan 0.000 0.420 140 V N 5.232 125.142 119.914 -0.007 0.000 2.407 140 V HA 0.348 4.477 4.120 0.015 0.000 0.291 140 V C -0.539 175.655 176.094 0.167 0.000 1.018 140 V CA -0.580 61.776 62.300 0.094 0.000 0.842 140 V CB 1.180 33.083 31.823 0.134 0.000 0.996 140 V HN 0.771 nan 8.190 nan 0.000 0.426 141 H N 3.906 123.008 119.070 0.054 0.000 2.541 141 H HA 0.724 5.289 4.556 0.016 0.000 0.316 141 H C -0.184 175.177 175.328 0.054 0.000 1.043 141 H CA -0.562 55.531 56.048 0.074 0.000 1.232 141 H CB 1.351 31.162 29.762 0.082 0.000 1.406 141 H HN 0.803 nan 8.280 nan 0.000 0.469 142 A N 4.087 126.979 122.820 0.120 0.000 2.292 142 A HA 0.742 5.071 4.320 0.015 0.000 0.319 142 A C -0.775 176.733 177.584 -0.127 0.000 1.206 142 A CA -0.005 52.015 52.037 -0.029 0.000 0.835 142 A CB 0.820 19.825 19.000 0.008 0.000 1.164 142 A HN 0.786 nan 8.150 nan 0.000 0.505 143 A N 1.737 124.442 122.820 -0.192 0.000 2.564 143 A HA 0.722 5.051 4.320 0.015 0.000 0.288 143 A C 0.936 178.427 177.584 -0.155 0.000 1.164 143 A CA -0.340 51.600 52.037 -0.162 0.000 0.712 143 A CB 0.762 19.633 19.000 -0.215 0.000 1.303 143 A HN 0.917 nan 8.150 nan 0.000 0.418 144 R N -0.878 119.504 120.500 -0.197 0.000 2.062 144 R HA 0.056 4.405 4.340 0.015 0.000 0.231 144 R C -0.570 175.436 176.300 -0.489 0.000 1.136 144 R CA 1.459 57.307 56.100 -0.420 0.000 0.948 144 R CB -0.178 29.759 30.300 -0.605 0.000 0.845 144 R HN 0.551 nan 8.270 nan 0.000 0.430 145 F N -1.553 118.391 119.950 -0.010 0.000 2.556 145 F HA 0.445 4.981 4.527 0.015 0.000 0.327 145 F C 1.073 176.861 175.800 -0.020 0.000 1.059 145 F CA -0.657 57.339 58.000 -0.007 0.000 0.953 145 F CB 1.447 40.453 39.000 0.009 0.000 1.227 145 F HN 0.011 nan 8.300 nan 0.000 0.478 146 A N 1.466 124.410 122.820 0.206 0.000 1.927 146 A HA -0.144 4.185 4.320 0.015 0.000 0.220 146 A C 2.166 179.805 177.584 0.092 0.000 1.185 146 A CA 2.220 54.316 52.037 0.100 0.000 0.639 146 A CB -1.348 17.699 19.000 0.078 0.000 0.820 146 A HN 0.878 nan 8.150 nan 0.000 0.451 147 A N -0.532 122.365 122.820 0.127 0.000 2.131 147 A HA -0.147 4.182 4.320 0.015 0.000 0.220 147 A C 1.329 178.989 177.584 0.126 0.000 1.158 147 A CA 1.737 53.839 52.037 0.107 0.000 0.665 147 A CB -0.405 18.644 19.000 0.081 0.000 0.795 147 A HN 0.486 nan 8.150 nan 0.000 0.460 148 D N -0.681 119.803 120.400 0.139 0.000 2.339 148 D HA 0.146 4.795 4.640 0.015 0.000 0.217 148 D C 0.109 176.444 176.300 0.059 0.000 1.050 148 D CA 0.201 54.275 54.000 0.124 0.000 0.856 148 D CB 0.066 40.937 40.800 0.117 0.000 0.922 148 D HN 0.393 nan 8.370 nan 0.000 0.518 149 L N 1.362 122.584 121.223 -0.001 0.000 2.422 149 L HA 0.152 4.501 4.340 0.015 0.000 0.256 149 L C 1.152 177.975 176.870 -0.078 0.000 1.202 149 L CA -0.185 54.638 54.840 -0.028 0.000 1.119 149 L CB 0.356 42.390 42.059 -0.042 0.000 1.383 149 L HN -0.199 nan 8.230 nan 0.000 0.411 150 S N -0.023 115.557 115.700 -0.200 0.000 2.489 150 S HA -0.031 4.448 4.470 0.015 0.000 0.228 150 S C 0.863 174.794 174.600 -1.115 0.000 0.995 150 S CA 0.692 58.352 58.200 -0.899 0.000 0.934 150 S CB -0.059 62.139 63.200 -1.670 0.000 0.771 150 S HN 0.519 nan 8.310 nan 0.000 0.522 151 Y N 0.822 120.845 120.300 -0.461 0.000 2.681 151 Y HA 0.427 4.987 4.550 0.016 0.000 0.267 151 Y C 1.261 177.076 175.900 -0.143 0.000 1.166 151 Y CA -0.525 57.371 58.100 -0.339 0.000 1.209 151 Y CB -0.348 37.912 38.460 -0.332 0.000 1.161 151 Y HN 0.114 nan 8.280 nan 0.000 0.534 152 L N 0.490 121.693 121.223 -0.034 0.000 2.042 152 L HA -0.173 4.176 4.340 0.015 0.000 0.210 152 L C -0.464 176.419 176.870 0.021 0.000 1.076 152 L CA 1.405 56.255 54.840 0.016 0.000 0.749 152 L CB -1.314 40.750 42.059 0.007 0.000 0.893 152 L HN 0.200 nan 8.230 nan 0.000 0.432 153 P HA -0.198 nan 4.420 nan 0.000 0.215 153 P C 1.712 179.047 177.300 0.059 0.000 1.153 153 P CA 1.083 64.203 63.100 0.033 0.000 0.853 153 P CB 0.052 31.773 31.700 0.035 0.000 0.788 154 L N -1.456 119.817 121.223 0.085 0.000 2.093 154 L HA -0.075 4.275 4.340 0.015 0.000 0.208 154 L C 2.251 179.175 176.870 0.090 0.000 1.085 154 L CA 1.827 56.736 54.840 0.115 0.000 0.755 154 L CB -1.181 40.991 42.059 0.190 0.000 0.904 154 L HN -0.097 nan 8.230 nan 0.000 0.435 155 M N -1.469 118.178 119.600 0.078 0.000 2.117 155 M HA -0.243 4.246 4.480 0.015 0.000 0.262 155 M C 2.175 178.504 176.300 0.049 0.000 1.065 155 M CA 1.730 57.062 55.300 0.055 0.000 1.114 155 M CB -0.403 32.229 32.600 0.054 0.000 1.361 155 M HN 0.267 nan 8.290 nan 0.000 0.408 156 L N -0.183 121.070 121.223 0.048 0.000 2.042 156 L HA -0.251 4.098 4.340 0.015 0.000 0.210 156 L C 2.495 179.398 176.870 0.055 0.000 1.076 156 L CA 1.603 56.470 54.840 0.045 0.000 0.749 156 L CB -0.653 41.429 42.059 0.040 0.000 0.893 156 L HN 0.378 nan 8.230 nan 0.000 0.432 157 E N 0.478 120.716 120.200 0.065 0.000 2.051 157 E HA -0.229 4.130 4.350 0.015 0.000 0.192 157 E C 2.323 178.981 176.600 0.097 0.000 0.991 157 E CA 1.160 57.603 56.400 0.072 0.000 0.799 157 E CB -0.066 29.680 29.700 0.076 0.000 0.748 157 E HN 0.429 nan 8.360 nan 0.000 0.449 158 L N 0.819 122.110 121.223 0.114 0.000 2.056 158 L HA -0.196 4.153 4.340 0.015 0.000 0.207 158 L C 2.974 179.968 176.870 0.207 0.000 1.078 158 L CA 1.124 56.075 54.840 0.186 0.000 0.749 158 L CB -0.556 41.576 42.059 0.120 0.000 0.901 158 L HN 0.283 nan 8.230 nan 0.000 0.433 159 Q N 0.423 120.284 119.800 0.102 0.000 2.096 159 Q HA -0.293 4.056 4.340 0.015 0.000 0.204 159 Q C 2.122 178.183 176.000 0.102 0.000 0.982 159 Q CA 1.990 57.840 55.803 0.079 0.000 0.850 159 Q CB -0.133 28.626 28.738 0.035 0.000 0.901 159 Q HN 0.563 nan 8.270 nan 0.000 0.422 160 Q N -0.012 119.837 119.800 0.082 0.000 2.079 160 Q HA -0.179 4.170 4.340 0.015 0.000 0.200 160 Q C 2.250 178.283 176.000 0.055 0.000 0.974 160 Q CA 1.473 57.311 55.803 0.058 0.000 0.840 160 Q CB -0.089 28.674 28.738 0.041 0.000 0.898 160 Q HN 0.286 nan 8.270 nan 0.000 0.430 161 R N -0.841 119.702 120.500 0.071 0.000 2.103 161 R HA -0.197 4.153 4.340 0.015 0.000 0.242 161 R C 1.309 177.562 176.300 -0.079 0.000 1.142 161 R CA 1.827 57.922 56.100 -0.008 0.000 0.960 161 R CB -0.221 30.081 30.300 0.004 0.000 0.858 161 R HN 0.367 nan 8.270 nan 0.000 0.439 162 Y N 0.436 120.730 120.300 -0.009 0.000 2.490 162 Y HA 0.131 4.689 4.550 0.014 0.000 0.281 162 Y C 0.076 175.965 175.900 -0.018 0.000 1.174 162 Y CA 0.437 58.528 58.100 -0.015 0.000 1.295 162 Y CB 0.450 38.898 38.460 -0.020 0.000 1.062 162 Y HN 0.169 nan 8.280 nan 0.000 0.522 163 E N -0.175 120.080 120.200 0.091 0.000 2.389 163 E HA -0.297 4.062 4.350 0.015 0.000 0.243 163 E C 1.301 177.927 176.600 0.043 0.000 1.154 163 E CA 0.383 56.809 56.400 0.044 0.000 0.723 163 E CB -1.533 28.175 29.700 0.012 0.000 1.261 163 E HN 0.769 nan 8.360 nan 0.000 0.390 164 G N 0.003 108.832 108.800 0.050 0.000 2.232 164 G HA2 -0.406 3.564 3.960 0.015 0.000 0.226 164 G HA3 -0.406 3.564 3.960 0.015 0.000 0.226 164 G C 0.754 175.661 174.900 0.011 0.000 0.996 164 G CA 0.717 45.829 45.100 0.019 0.000 0.626 164 G HN 0.357 nan 8.290 nan 0.000 0.509 165 K N -0.181 120.250 120.400 0.051 0.000 2.057 165 K HA 0.198 4.528 4.320 0.015 0.000 0.206 165 K C 1.119 177.697 176.600 -0.038 0.000 1.050 165 K CA 0.950 57.259 56.287 0.037 0.000 0.935 165 K CB -0.092 32.477 32.500 0.115 0.000 0.715 165 K HN 0.444 nan 8.250 nan 0.000 0.439 166 L N 2.510 123.706 121.223 -0.045 0.000 2.265 166 L HA 0.240 4.590 4.340 0.015 0.000 0.288 166 L C -0.992 175.793 176.870 -0.143 0.000 1.058 166 L CA -0.087 54.637 54.840 -0.192 0.000 0.809 166 L CB 0.988 42.828 42.059 -0.365 0.000 1.179 166 L HN 0.041 nan 8.230 nan 0.000 0.429 167 R N 6.375 126.761 120.500 -0.189 0.000 2.460 167 R HA 0.673 5.022 4.340 0.015 0.000 0.303 167 R C -1.095 175.111 176.300 -0.158 0.000 0.968 167 R CA -0.691 55.315 56.100 -0.157 0.000 0.889 167 R CB 1.648 31.833 30.300 -0.191 0.000 1.123 167 R HN 0.612 nan 8.270 nan 0.000 0.455 168 I N 1.901 122.416 120.570 -0.093 0.000 2.545 168 I HA 0.290 4.469 4.170 0.015 0.000 0.292 168 I C -0.676 175.430 176.117 -0.018 0.000 1.040 168 I CA -1.014 60.250 61.300 -0.059 0.000 1.068 168 I CB 2.240 40.219 38.000 -0.035 0.000 1.251 168 I HN 0.380 nan 8.210 nan 0.000 0.424 169 Q N 4.182 123.988 119.800 0.010 0.000 2.285 169 Q HA 0.473 4.822 4.340 0.015 0.000 0.269 169 Q C -0.898 175.138 176.000 0.060 0.000 1.030 169 Q CA -0.590 55.235 55.803 0.037 0.000 0.788 169 Q CB 2.028 30.797 28.738 0.052 0.000 1.266 169 Q HN 0.784 nan 8.270 nan 0.000 0.438 170 T N -0.269 114.314 114.554 0.049 0.000 2.929 170 T HA 0.860 5.219 4.350 0.015 0.000 0.284 170 T C -0.473 174.239 174.700 0.021 0.000 1.014 170 T CA -0.660 61.466 62.100 0.042 0.000 1.051 170 T CB 1.295 70.178 68.868 0.025 0.000 1.028 170 T HN 0.331 nan 8.240 nan 0.000 0.485 171 V N 2.106 122.018 119.914 -0.002 0.000 2.709 171 V HA 0.681 4.810 4.120 0.015 0.000 0.308 171 V C -0.039 176.030 176.094 -0.042 0.000 1.062 171 V CA -0.876 61.417 62.300 -0.011 0.000 0.901 171 V CB 1.698 33.520 31.823 -0.001 0.000 1.003 171 V HN 1.105 nan 8.190 nan 0.000 0.425 172 V N 1.375 121.271 119.914 -0.030 0.000 2.960 172 V HA 0.660 4.790 4.120 0.015 0.000 0.315 172 V C 0.739 176.802 176.094 -0.052 0.000 1.087 172 V CA -0.143 62.131 62.300 -0.043 0.000 0.982 172 V CB 1.780 33.604 31.823 0.002 0.000 1.039 172 V HN 0.660 nan 8.190 nan 0.000 0.437 173 S N 1.096 116.737 115.700 -0.098 0.000 2.345 173 S HA 0.071 4.551 4.470 0.015 0.000 0.219 173 S C 1.616 176.183 174.600 -0.055 0.000 1.031 173 S CA 1.741 59.881 58.200 -0.100 0.000 0.984 173 S CB -0.222 62.872 63.200 -0.177 0.000 0.874 173 S HN 0.869 nan 8.310 nan 0.000 0.451 174 R N -0.239 120.242 120.500 -0.032 0.000 2.646 174 R HA 0.268 4.617 4.340 0.015 0.000 0.226 174 R C -0.073 176.258 176.300 0.052 0.000 0.928 174 R CA -0.095 56.013 56.100 0.013 0.000 1.010 174 R CB 0.515 30.829 30.300 0.023 0.000 1.516 174 R HN 0.275 nan 8.270 nan 0.000 0.621 175 E N 1.713 121.967 120.200 0.092 0.000 2.438 175 E HA -0.010 4.349 4.350 0.015 0.000 0.261 175 E C -0.701 175.934 176.600 0.058 0.000 1.103 175 E CA 0.346 56.807 56.400 0.101 0.000 0.959 175 E CB 0.394 30.183 29.700 0.149 0.000 0.958 175 E HN 0.114 nan 8.360 nan 0.000 0.447 176 N N 0.728 119.457 118.700 0.048 0.000 2.457 176 N HA 0.272 5.022 4.740 0.015 0.000 0.250 176 N C -1.598 173.933 175.510 0.034 0.000 0.982 176 N CA -0.312 52.758 53.050 0.034 0.000 0.941 176 N CB 1.308 39.811 38.487 0.027 0.000 1.120 176 N HN 0.010 nan 8.380 nan 0.000 0.505 177 V N 3.844 123.777 119.914 0.031 0.000 2.525 177 V HA 0.376 4.505 4.120 0.015 0.000 0.299 177 V C -2.199 173.909 176.094 0.023 0.000 1.034 177 V CA -1.799 60.520 62.300 0.030 0.000 0.863 177 V CB 1.924 33.770 31.823 0.037 0.000 0.999 177 V HN 0.561 nan 8.190 nan 0.000 0.423 178 P HA 0.253 nan 4.420 nan 0.000 0.261 178 P C 0.996 178.307 177.300 0.018 0.000 1.183 178 P CA 1.560 64.671 63.100 0.018 0.000 0.761 178 P CB 0.567 32.276 31.700 0.016 0.000 0.785 179 G N 1.846 110.656 108.800 0.017 0.000 2.234 179 G HA2 -0.210 3.759 3.960 0.015 0.000 0.235 179 G HA3 -0.210 3.759 3.960 0.015 0.000 0.235 179 G C 0.364 175.275 174.900 0.019 0.000 0.997 179 G CA -0.003 45.107 45.100 0.017 0.000 0.623 179 G HN 0.588 nan 8.290 nan 0.000 0.514 180 S N 0.345 116.057 115.700 0.019 0.000 2.578 180 S HA 0.785 5.265 4.470 0.015 0.000 0.301 180 S C 0.322 174.932 174.600 0.017 0.000 1.091 180 S CA -0.740 57.470 58.200 0.018 0.000 1.032 180 S CB 1.762 64.972 63.200 0.016 0.000 1.064 180 S HN 0.452 nan 8.310 nan 0.000 0.508 181 L N 1.471 122.703 121.223 0.016 0.000 2.421 181 L HA 0.486 4.835 4.340 0.015 0.000 0.263 181 L C 0.215 177.089 176.870 0.006 0.000 1.122 181 L CA -0.373 54.475 54.840 0.013 0.000 0.804 181 L CB 0.746 42.815 42.059 0.016 0.000 1.150 181 L HN 0.500 nan 8.230 nan 0.000 0.457 182 T N 0.886 115.442 114.554 0.003 0.000 2.812 182 T HA 0.710 5.069 4.350 0.015 0.000 0.282 182 T C 0.113 174.807 174.700 -0.009 0.000 0.990 182 T CA -0.003 62.096 62.100 -0.001 0.000 0.960 182 T CB 1.687 70.558 68.868 0.005 0.000 0.948 182 T HN 1.019 nan 8.240 nan 0.000 0.438 183 G N 2.723 111.511 108.800 -0.019 0.000 2.298 183 G HA2 0.020 3.989 3.960 0.015 0.000 0.309 183 G HA3 0.020 3.989 3.960 0.015 0.000 0.309 183 G C -1.434 173.447 174.900 -0.032 0.000 1.279 183 G CA -1.198 43.887 45.100 -0.025 0.000 1.042 183 G HN 0.741 nan 8.290 nan 0.000 0.480 184 R N -0.215 120.265 120.500 -0.034 0.000 2.357 184 R HA 0.486 4.836 4.340 0.015 0.000 0.296 184 R C 1.586 177.861 176.300 -0.041 0.000 1.052 184 R CA -0.267 55.809 56.100 -0.040 0.000 0.988 184 R CB 1.660 31.935 30.300 -0.042 0.000 1.025 184 R HN 0.339 nan 8.270 nan 0.000 0.469 185 V N 4.927 124.815 119.914 -0.043 0.000 2.250 185 V HA -0.226 3.904 4.120 0.015 0.000 0.250 185 V C -0.912 175.142 176.094 -0.067 0.000 1.060 185 V CA 1.927 64.199 62.300 -0.047 0.000 1.030 185 V CB -1.041 30.758 31.823 -0.041 0.000 0.643 185 V HN 0.784 nan 8.190 nan 0.000 0.445 186 P HA -0.165 nan 4.420 nan 0.000 0.215 186 P C 1.617 178.875 177.300 -0.071 0.000 1.153 186 P CA 2.294 65.346 63.100 -0.080 0.000 0.853 186 P CB -0.167 31.489 31.700 -0.072 0.000 0.788 187 A N -0.322 122.465 122.820 -0.056 0.000 1.930 187 A HA -0.110 4.219 4.320 0.015 0.000 0.217 187 A C 2.324 179.880 177.584 -0.046 0.000 1.175 187 A CA 1.264 53.273 52.037 -0.047 0.000 0.627 187 A CB -1.585 17.393 19.000 -0.036 0.000 0.815 187 A HN 0.135 nan 8.150 nan 0.000 0.443 188 L N -0.745 120.451 121.223 -0.046 0.000 2.217 188 L HA -0.069 4.280 4.340 0.015 0.000 0.211 188 L C 2.292 179.126 176.870 -0.059 0.000 1.107 188 L CA 0.595 55.411 54.840 -0.040 0.000 0.783 188 L CB -0.362 41.682 42.059 -0.026 0.000 0.919 188 L HN 0.368 nan 8.230 nan 0.000 0.442 189 I N -0.255 120.260 120.570 -0.091 0.000 2.193 189 I HA -0.265 3.914 4.170 0.015 0.000 0.240 189 I C 2.600 178.655 176.117 -0.103 0.000 1.084 189 I CA 1.269 62.489 61.300 -0.134 0.000 1.365 189 I CB -0.168 37.722 38.000 -0.182 0.000 1.064 189 I HN 0.263 nan 8.210 nan 0.000 0.410 190 E N 1.529 121.678 120.200 -0.085 0.000 2.085 190 E HA -0.279 4.081 4.350 0.015 0.000 0.194 190 E C 1.551 178.120 176.600 -0.052 0.000 0.994 190 E CA 1.779 58.138 56.400 -0.068 0.000 0.801 190 E CB -0.057 29.609 29.700 -0.058 0.000 0.743 190 E HN 0.550 nan 8.360 nan 0.000 0.453 191 N N -0.831 117.843 118.700 -0.043 0.000 2.398 191 N HA 0.034 4.783 4.740 0.015 0.000 0.188 191 N C 1.115 176.610 175.510 -0.025 0.000 1.122 191 N CA 1.030 54.062 53.050 -0.030 0.000 0.866 191 N CB 0.533 39.006 38.487 -0.024 0.000 0.970 191 N HN 0.258 nan 8.380 nan 0.000 0.462 192 G N -0.033 108.748 108.800 -0.032 0.000 2.176 192 G HA2 -0.335 3.635 3.960 0.015 0.000 0.253 192 G HA3 -0.335 3.635 3.960 0.015 0.000 0.253 192 G C 0.778 175.675 174.900 -0.005 0.000 0.979 192 G CA 0.430 45.517 45.100 -0.021 0.000 0.641 192 G HN 0.453 nan 8.290 nan 0.000 0.530 193 E N -0.747 119.449 120.200 -0.006 0.000 2.107 193 E HA 0.051 4.410 4.350 0.015 0.000 0.191 193 E C 2.499 179.114 176.600 0.025 0.000 0.982 193 E CA 1.113 57.518 56.400 0.008 0.000 0.809 193 E CB -0.039 29.663 29.700 0.003 0.000 0.756 193 E HN 0.462 nan 8.360 nan 0.000 0.459 194 L N 1.617 122.852 121.223 0.020 0.000 2.056 194 L HA -0.149 4.200 4.340 0.015 0.000 0.207 194 L C 1.800 178.751 176.870 0.135 0.000 1.078 194 L CA 1.823 56.700 54.840 0.061 0.000 0.749 194 L CB -0.139 41.931 42.059 0.018 0.000 0.901 194 L HN -0.002 nan 8.230 nan 0.000 0.433 195 E N -0.643 119.620 120.200 0.104 0.000 2.106 195 E HA -0.210 4.149 4.350 0.015 0.000 0.192 195 E C 2.142 178.818 176.600 0.126 0.000 0.984 195 E CA 1.127 57.634 56.400 0.177 0.000 0.806 195 E CB -0.056 29.700 29.700 0.094 0.000 0.750 195 E HN 0.455 nan 8.360 nan 0.000 0.458 196 K N 0.554 120.996 120.400 0.071 0.000 2.026 196 K HA -0.137 4.192 4.320 0.015 0.000 0.208 196 K C 2.204 178.833 176.600 0.049 0.000 1.048 196 K CA 1.160 57.477 56.287 0.050 0.000 0.929 196 K CB -0.156 32.362 32.500 0.031 0.000 0.713 196 K HN 0.053 nan 8.250 nan 0.000 0.439 197 A N 0.755 123.608 122.820 0.055 0.000 1.902 197 A HA -0.130 4.199 4.320 0.015 0.000 0.217 197 A C 2.297 179.906 177.584 0.043 0.000 1.181 197 A CA 1.527 53.591 52.037 0.046 0.000 0.623 197 A CB -0.491 18.538 19.000 0.048 0.000 0.818 197 A HN 0.099 nan 8.150 nan 0.000 0.443 198 V N -1.261 118.695 119.914 0.070 0.000 2.649 198 V HA 0.215 4.344 4.120 0.015 0.000 0.248 198 V C 1.919 178.010 176.094 -0.005 0.000 1.054 198 V CA 1.351 63.664 62.300 0.022 0.000 1.073 198 V CB -0.846 30.996 31.823 0.032 0.000 0.699 198 V HN 1.187 nan 8.190 nan 0.000 0.463 199 G N 0.279 109.101 108.800 0.037 0.000 2.132 199 G HA2 -0.214 3.755 3.960 0.015 0.000 0.228 199 G HA3 -0.214 3.755 3.960 0.015 0.000 0.228 199 G C -0.215 174.701 174.900 0.026 0.000 1.000 199 G CA 0.268 45.383 45.100 0.025 0.000 0.693 199 G HN 0.416 nan 8.290 nan 0.000 0.515 200 L N 0.605 121.868 121.223 0.068 0.000 2.422 200 L HA 0.552 4.901 4.340 0.015 0.000 0.264 200 L C -2.151 174.886 176.870 0.279 0.000 0.984 200 L CA -2.403 52.495 54.840 0.097 0.000 0.819 200 L CB 2.955 44.985 42.059 -0.047 0.000 1.330 200 L HN -0.064 nan 8.230 nan 0.000 0.410 201 P HA 0.133 nan 4.420 nan 0.000 0.275 201 P C -1.128 176.379 177.300 0.344 0.000 1.228 201 P CA -0.502 62.728 63.100 0.216 0.000 0.786 201 P CB 1.346 33.111 31.700 0.109 0.000 0.927 202 M N 3.545 123.181 119.600 0.060 0.000 2.047 202 M HA 0.261 4.751 4.480 0.015 0.000 0.342 202 M C -1.241 174.967 176.300 -0.153 0.000 1.058 202 M CA -0.111 55.053 55.300 -0.226 0.000 0.991 202 M CB 0.089 32.175 32.600 -0.857 0.000 1.474 202 M HN 0.369 nan 8.290 nan 0.000 0.419 203 D N 2.464 122.826 120.400 -0.064 0.000 2.643 203 D HA 0.216 4.865 4.640 0.015 0.000 0.283 203 D C -0.044 176.191 176.300 -0.109 0.000 1.242 203 D CA -0.824 53.120 54.000 -0.092 0.000 0.863 203 D CB 0.771 41.542 40.800 -0.048 0.000 1.382 203 D HN 0.535 nan 8.370 nan 0.000 0.444 204 K N -0.476 119.807 120.400 -0.194 0.000 2.288 204 K HA -0.049 4.280 4.320 0.015 0.000 0.201 204 K C 0.752 177.320 176.600 -0.054 0.000 1.048 204 K CA 1.098 57.182 56.287 -0.337 0.000 0.956 204 K CB -0.056 32.128 32.500 -0.528 0.000 0.746 204 K HN 0.253 nan 8.250 nan 0.000 0.461 205 E N 0.916 121.114 120.200 -0.003 0.000 2.107 205 E HA -0.102 4.257 4.350 0.015 0.000 0.191 205 E C 1.857 178.510 176.600 0.088 0.000 0.982 205 E CA 1.922 58.354 56.400 0.054 0.000 0.809 205 E CB 0.002 29.724 29.700 0.037 0.000 0.756 205 E HN 0.657 nan 8.360 nan 0.000 0.459 206 T N -3.589 111.022 114.554 0.094 0.000 2.971 206 T HA 0.271 4.631 4.350 0.015 0.000 0.252 206 T C 0.831 175.634 174.700 0.171 0.000 1.022 206 T CA -0.377 61.796 62.100 0.122 0.000 0.980 206 T CB 0.373 69.311 68.868 0.116 0.000 1.044 206 T HN -0.108 nan 8.240 nan 0.000 0.501 207 S N 0.567 116.383 115.700 0.192 0.000 2.568 207 S HA 0.667 5.146 4.470 0.015 0.000 0.302 207 S C -1.385 173.377 174.600 0.270 0.000 1.082 207 S CA -0.732 57.626 58.200 0.263 0.000 1.009 207 S CB 1.716 65.079 63.200 0.273 0.000 1.069 207 S HN 0.570 nan 8.310 nan 0.000 0.500 208 H N -0.021 119.151 119.070 0.170 0.000 2.622 208 H HA 0.723 5.288 4.556 0.016 0.000 0.363 208 H C -1.481 173.920 175.328 0.122 0.000 1.151 208 H CA -0.487 55.627 56.048 0.111 0.000 1.184 208 H CB 1.131 30.905 29.762 0.020 0.000 1.643 208 H HN 0.351 nan 8.280 nan 0.000 0.531 209 V N 5.837 125.597 119.914 -0.256 0.000 2.483 209 V HA 0.300 4.429 4.120 0.015 0.000 0.297 209 V C -0.305 175.773 176.094 -0.026 0.000 1.027 209 V CA -0.652 61.608 62.300 -0.066 0.000 0.855 209 V CB 1.383 33.125 31.823 -0.135 0.000 0.995 209 V HN 0.763 nan 8.190 nan 0.000 0.424 210 M N 5.848 125.519 119.600 0.119 0.000 2.264 210 M HA 0.640 5.129 4.480 0.015 0.000 0.352 210 M C -1.354 175.183 176.300 0.395 0.000 1.173 210 M CA -0.458 55.010 55.300 0.281 0.000 1.075 210 M CB 1.545 34.269 32.600 0.208 0.000 1.621 210 M HN 0.389 nan 8.290 nan 0.000 0.457 211 L N 2.979 124.490 121.223 0.480 0.000 2.381 211 L HA 0.582 4.931 4.340 0.015 0.000 0.274 211 L C -1.067 175.898 176.870 0.158 0.000 0.988 211 L CA -0.233 54.770 54.840 0.272 0.000 0.824 211 L CB 2.065 44.177 42.059 0.088 0.000 1.263 211 L HN 0.755 nan 8.230 nan 0.000 0.410 212 C N 2.639 121.951 119.300 0.020 0.000 2.535 212 C HA 0.955 5.424 4.460 0.015 0.000 0.319 212 C C 0.677 175.379 174.990 -0.479 0.000 1.171 212 C CA 0.778 59.572 59.018 -0.372 0.000 1.394 212 C CB 0.356 27.813 27.740 -0.471 0.000 1.990 212 C HN 1.135 nan 8.230 nan 0.000 0.466 213 G N 4.783 113.165 108.800 -0.696 0.000 2.637 213 G HA2 -0.088 3.882 3.960 0.015 0.000 0.211 213 G HA3 -0.088 3.882 3.960 0.015 0.000 0.211 213 G C -0.319 174.181 174.900 -0.666 0.000 1.213 213 G CA -0.017 44.632 45.100 -0.751 0.000 1.207 213 G HN 0.966 nan 8.290 nan 0.000 0.559 214 N N 3.334 121.680 118.700 -0.591 0.000 2.411 214 N HA 0.185 4.934 4.740 0.015 0.000 0.265 214 N C -0.595 174.437 175.510 -0.798 0.000 1.266 214 N CA -0.482 52.059 53.050 -0.849 0.000 0.889 214 N CB 1.551 39.845 38.487 -0.321 0.000 1.069 214 N HN 0.179 nan 8.380 nan 0.000 0.476 215 P HA -0.194 nan 4.420 nan 0.000 0.218 215 P C 1.125 178.143 177.300 -0.470 0.000 1.148 215 P CA 1.260 63.878 63.100 -0.804 0.000 0.822 215 P CB 0.360 31.718 31.700 -0.571 0.000 0.784 216 Q N -0.865 118.732 119.800 -0.339 0.000 2.020 216 Q HA -0.166 4.183 4.340 0.015 0.000 0.202 216 Q C 2.281 178.171 176.000 -0.183 0.000 0.982 216 Q CA 1.732 57.424 55.803 -0.186 0.000 0.838 216 Q CB -0.622 28.052 28.738 -0.107 0.000 0.899 216 Q HN -0.017 nan 8.270 nan 0.000 0.423 217 M N 0.148 119.621 119.600 -0.211 0.000 2.080 217 M HA -0.145 4.345 4.480 0.015 0.000 0.260 217 M C 1.992 178.179 176.300 -0.189 0.000 1.068 217 M CA 1.503 56.700 55.300 -0.172 0.000 1.109 217 M CB -0.491 32.014 32.600 -0.159 0.000 1.342 217 M HN 0.260 nan 8.290 nan 0.000 0.405 218 V N 0.912 120.653 119.914 -0.289 0.000 2.261 218 V HA -0.292 3.837 4.120 0.015 0.000 0.246 218 V C 2.542 178.540 176.094 -0.160 0.000 1.047 218 V CA 2.048 64.188 62.300 -0.265 0.000 1.015 218 V CB -0.884 30.648 31.823 -0.486 0.000 0.642 218 V HN 0.489 nan 8.190 nan 0.000 0.446 219 R N -0.020 120.381 120.500 -0.166 0.000 2.083 219 R HA -0.176 4.173 4.340 0.015 0.000 0.237 219 R C 2.125 178.389 176.300 -0.060 0.000 1.137 219 R CA 1.912 57.974 56.100 -0.062 0.000 0.951 219 R CB -0.570 29.707 30.300 -0.038 0.000 0.851 219 R HN 0.522 nan 8.270 nan 0.000 0.434 220 D N -0.414 119.939 120.400 -0.079 0.000 2.144 220 D HA -0.098 4.551 4.640 0.015 0.000 0.199 220 D C 1.805 178.064 176.300 -0.069 0.000 0.984 220 D CA 1.410 55.370 54.000 -0.067 0.000 0.834 220 D CB -0.298 40.461 40.800 -0.069 0.000 0.955 220 D HN 0.189 nan 8.370 nan 0.000 0.465 221 T N 0.806 115.310 114.554 -0.082 0.000 2.812 221 T HA -0.112 4.248 4.350 0.015 0.000 0.264 221 T C 1.945 176.599 174.700 -0.077 0.000 1.042 221 T CA 0.886 62.933 62.100 -0.088 0.000 1.140 221 T CB -0.141 68.669 68.868 -0.097 0.000 0.870 221 T HN 0.228 nan 8.240 nan 0.000 0.445 222 Q N 0.672 120.438 119.800 -0.056 0.000 2.124 222 Q HA -0.161 4.188 4.340 0.015 0.000 0.202 222 Q C 2.461 178.441 176.000 -0.033 0.000 0.977 222 Q CA 1.192 56.974 55.803 -0.035 0.000 0.850 222 Q CB -0.181 28.555 28.738 -0.003 0.000 0.901 222 Q HN 0.595 nan 8.270 nan 0.000 0.429 223 Q N 0.651 120.430 119.800 -0.034 0.000 2.079 223 Q HA -0.184 4.166 4.340 0.015 0.000 0.200 223 Q C 2.126 178.102 176.000 -0.040 0.000 0.974 223 Q CA 0.883 56.667 55.803 -0.030 0.000 0.840 223 Q CB -0.024 28.697 28.738 -0.028 0.000 0.898 223 Q HN 0.317 nan 8.270 nan 0.000 0.430 224 L N 0.628 121.819 121.223 -0.054 0.000 2.017 224 L HA -0.162 4.187 4.340 0.015 0.000 0.208 224 L C 2.059 178.885 176.870 -0.073 0.000 1.073 224 L CA 1.675 56.477 54.840 -0.063 0.000 0.745 224 L CB -0.426 41.588 42.059 -0.076 0.000 0.894 224 L HN 0.314 nan 8.230 nan 0.000 0.432 225 L N -0.535 120.638 121.223 -0.085 0.000 2.093 225 L HA -0.195 4.155 4.340 0.015 0.000 0.208 225 L C 2.638 179.464 176.870 -0.075 0.000 1.085 225 L CA 1.542 56.322 54.840 -0.100 0.000 0.755 225 L CB -0.669 41.319 42.059 -0.120 0.000 0.904 225 L HN 0.361 nan 8.230 nan 0.000 0.435 226 K N 0.789 121.161 120.400 -0.047 0.000 2.001 226 K HA -0.196 4.133 4.320 0.015 0.000 0.208 226 K C 1.881 178.462 176.600 -0.030 0.000 1.048 226 K CA 1.654 57.926 56.287 -0.026 0.000 0.932 226 K CB 0.017 32.511 32.500 -0.010 0.000 0.715 226 K HN 0.309 nan 8.250 nan 0.000 0.437 227 E N -0.564 119.616 120.200 -0.033 0.000 2.152 227 E HA -0.103 4.256 4.350 0.015 0.000 0.192 227 E C 1.769 178.347 176.600 -0.037 0.000 0.983 227 E CA 1.632 58.014 56.400 -0.030 0.000 0.818 227 E CB 0.205 29.889 29.700 -0.028 0.000 0.758 227 E HN 0.581 nan 8.360 nan 0.000 0.467 228 T N -2.298 112.227 114.554 -0.049 0.000 2.990 228 T HA 0.169 4.528 4.350 0.015 0.000 0.249 228 T C 1.642 176.304 174.700 -0.063 0.000 1.039 228 T CA -0.246 61.822 62.100 -0.053 0.000 1.036 228 T CB 0.270 69.104 68.868 -0.056 0.000 0.994 228 T HN -0.064 nan 8.240 nan 0.000 0.489 229 R N 0.434 120.887 120.500 -0.079 0.000 2.535 229 R HA 0.264 4.613 4.340 0.015 0.000 0.323 229 R C -0.186 176.045 176.300 -0.115 0.000 0.979 229 R CA -0.183 55.856 56.100 -0.102 0.000 1.120 229 R CB 0.289 30.509 30.300 -0.133 0.000 1.306 229 R HN 0.206 nan 8.270 nan 0.000 0.540 230 Q N 0.164 119.915 119.800 -0.081 0.000 2.457 230 Q HA -0.176 4.173 4.340 0.015 0.000 0.283 230 Q C -0.726 175.215 176.000 -0.098 0.000 1.234 230 Q CA 1.106 56.873 55.803 -0.060 0.000 0.877 230 Q CB -1.675 27.037 28.738 -0.044 0.000 1.250 230 Q HN 0.396 nan 8.270 nan 0.000 0.481 231 M N 0.117 119.646 119.600 -0.118 0.000 2.318 231 M HA 0.496 4.985 4.480 0.015 0.000 0.347 231 M C 0.493 176.865 176.300 0.121 0.000 1.175 231 M CA -0.204 55.019 55.300 -0.129 0.000 1.075 231 M CB 1.632 34.109 32.600 -0.204 0.000 1.614 231 M HN 0.252 nan 8.290 nan 0.000 0.456 232 T N -0.765 114.025 114.554 0.392 0.000 2.930 232 T HA 0.511 4.870 4.350 0.015 0.000 0.290 232 T C -0.387 174.405 174.700 0.152 0.000 1.052 232 T CA -1.266 60.955 62.100 0.202 0.000 1.017 232 T CB 1.339 70.304 68.868 0.162 0.000 1.137 232 T HN 0.532 nan 8.240 nan 0.000 0.511 233 K N 1.413 121.870 120.400 0.095 0.000 2.451 233 K HA 0.109 4.438 4.320 0.015 0.000 0.280 233 K C -0.157 176.514 176.600 0.118 0.000 1.020 233 K CA -0.232 56.114 56.287 0.097 0.000 1.008 233 K CB 0.047 32.586 32.500 0.065 0.000 0.917 233 K HN 0.669 nan 8.250 nan 0.000 0.478 234 H N 3.369 122.483 119.070 0.073 0.000 2.646 234 H HA 0.295 4.860 4.556 0.015 0.000 0.325 234 H C -0.932 174.435 175.328 0.066 0.000 1.075 234 H CA -0.009 56.093 56.048 0.090 0.000 1.421 234 H CB 0.346 30.257 29.762 0.248 0.000 1.461 234 H HN 0.341 nan 8.280 nan 0.000 0.525 235 L N 5.509 126.403 121.223 -0.548 0.000 2.388 235 L HA 0.383 4.733 4.340 0.015 0.000 0.264 235 L C 1.565 178.102 176.870 -0.556 0.000 0.998 235 L CA -0.979 53.585 54.840 -0.461 0.000 0.817 235 L CB 2.164 44.099 42.059 -0.206 0.000 1.338 235 L HN 0.649 nan 8.230 nan 0.000 0.414 236 R N 1.020 121.318 120.500 -0.336 0.000 2.103 236 R HA -0.113 4.236 4.340 0.015 0.000 0.242 236 R C 1.705 177.937 176.300 -0.113 0.000 1.142 236 R CA 1.855 57.851 56.100 -0.172 0.000 0.960 236 R CB 0.092 30.344 30.300 -0.080 0.000 0.858 236 R HN 0.566 nan 8.270 nan 0.000 0.439 237 R N -0.785 119.649 120.500 -0.109 0.000 2.240 237 R HA 0.110 4.459 4.340 0.015 0.000 0.203 237 R C 0.109 176.372 176.300 -0.062 0.000 1.011 237 R CA 0.405 56.465 56.100 -0.067 0.000 1.007 237 R CB 0.427 30.694 30.300 -0.055 0.000 0.911 237 R HN -0.021 nan 8.270 nan 0.000 0.468 238 R N 0.546 120.989 120.500 -0.094 0.000 2.576 238 R HA 0.303 4.652 4.340 0.015 0.000 0.283 238 R C -2.816 173.436 176.300 -0.080 0.000 1.493 238 R CA -2.333 53.729 56.100 -0.064 0.000 1.170 238 R CB 1.298 31.568 30.300 -0.050 0.000 1.189 238 R HN -0.053 nan 8.270 nan 0.000 0.542 239 P HA 0.191 nan 4.420 nan 0.000 0.266 239 P C 0.175 177.509 177.300 0.057 0.000 1.195 239 P CA 0.255 63.410 63.100 0.092 0.000 0.768 239 P CB 1.021 32.780 31.700 0.097 0.000 0.838 240 G N 0.937 109.863 108.800 0.209 0.000 2.634 240 G HA2 0.296 4.265 3.960 0.015 0.000 0.309 240 G HA3 0.296 4.265 3.960 0.015 0.000 0.309 240 G C -0.743 174.027 174.900 -0.217 0.000 1.299 240 G CA -0.335 44.652 45.100 -0.188 0.000 0.798 240 G HN 0.520 nan 8.290 nan 0.000 0.490 241 H N -1.017 118.135 119.070 0.138 0.000 2.986 241 H HA 0.491 5.057 4.556 0.016 0.000 0.267 241 H C 0.457 175.452 175.328 -0.556 0.000 1.072 241 H CA 0.084 56.088 56.048 -0.074 0.000 1.202 241 H CB 0.611 30.345 29.762 -0.047 0.000 1.535 241 H HN 0.146 nan 8.280 nan 0.000 0.522 242 M N 0.526 119.995 119.600 -0.219 0.000 2.457 242 M HA 0.436 4.925 4.480 0.015 0.000 0.300 242 M C -1.096 175.245 176.300 0.068 0.000 1.141 242 M CA -0.427 54.744 55.300 -0.214 0.000 0.901 242 M CB 2.868 35.445 32.600 -0.038 0.000 1.687 242 M HN -0.137 nan 8.290 nan 0.000 0.449 243 T N 1.816 116.473 114.554 0.172 0.000 2.881 243 T HA 0.804 5.164 4.350 0.015 0.000 0.290 243 T C -1.154 173.820 174.700 0.457 0.000 1.000 243 T CA -0.659 61.667 62.100 0.377 0.000 0.978 243 T CB 1.750 70.892 68.868 0.458 0.000 0.997 243 T HN 0.739 nan 8.240 nan 0.000 0.443 244 A N 2.706 125.783 122.820 0.428 0.000 2.414 244 A HA 0.839 5.168 4.320 0.015 0.000 0.306 244 A C -0.875 176.811 177.584 0.170 0.000 1.054 244 A CA -0.760 51.468 52.037 0.318 0.000 0.724 244 A CB 1.592 20.727 19.000 0.226 0.000 1.267 244 A HN 0.769 nan 8.150 nan 0.000 0.418 245 E N 1.156 121.241 120.200 -0.190 0.000 2.316 245 E HA 0.444 4.803 4.350 0.015 0.000 0.254 245 E C -1.414 175.109 176.600 -0.129 0.000 0.902 245 E CA -0.489 55.754 56.400 -0.262 0.000 0.801 245 E CB 0.466 29.694 29.700 -0.786 0.000 1.270 245 E HN 0.773 nan 8.360 nan 0.000 0.414 246 H N 3.042 122.005 119.070 -0.179 0.000 2.683 246 H HA 0.083 4.648 4.556 0.016 0.000 0.339 246 H C -0.037 175.271 175.328 -0.034 0.000 1.081 246 H CA 0.083 56.017 56.048 -0.190 0.000 1.432 246 H CB 0.523 30.173 29.762 -0.188 0.000 1.462 246 H HN 0.578 nan 8.280 nan 0.000 0.557 247 Y N 1.111 121.277 120.300 -0.224 0.000 2.517 247 Y HA 0.059 4.618 4.550 0.015 0.000 0.281 247 Y C 0.159 176.190 175.900 0.218 0.000 1.125 247 Y CA -0.303 57.773 58.100 -0.040 0.000 1.283 247 Y CB 0.028 38.547 38.460 0.098 0.000 1.042 247 Y HN 0.762 nan 8.280 nan 0.000 0.547 248 W N 0.000 121.339 121.300 0.066 0.000 2.388 248 W HA 0.000 4.668 4.660 0.014 0.000 0.303 248 W CA 0.000 57.354 57.345 0.015 0.000 1.226 248 W CB 0.000 29.454 29.460 -0.009 0.000 1.126 248 W HN 0.000 nan 8.180 nan 0.000 0.535