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 1n8j_1_N DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.634 174.600 0.057 0.000 1.055 1 S CA 0.000 58.231 58.200 0.051 0.000 1.107 1 S CB 0.000 63.233 63.200 0.056 0.000 0.593 2 L N 2.071 123.353 121.223 0.098 0.000 2.592 2 L HA 0.392 4.732 4.340 -0.000 0.000 0.227 2 L C 0.710 177.645 176.870 0.110 0.000 1.127 2 L CA -0.059 54.831 54.840 0.084 0.000 0.884 2 L CB -0.068 42.052 42.059 0.102 0.000 1.065 2 L HN 0.615 nan 8.230 nan 0.000 0.457 3 I N 0.959 121.600 120.570 0.117 0.000 2.710 3 I HA -0.122 4.048 4.170 -0.000 0.000 0.286 3 I C 1.356 177.519 176.117 0.076 0.000 1.181 3 I CA 0.773 62.141 61.300 0.114 0.000 1.430 3 I CB -0.257 37.798 38.000 0.093 0.000 1.367 3 I HN 0.351 nan 8.210 nan 0.000 0.577 4 N N 2.511 121.258 118.700 0.079 0.000 2.878 4 N HA -0.206 4.534 4.740 -0.000 0.000 0.247 4 N C -0.304 175.220 175.510 0.024 0.000 1.021 4 N CA 0.825 53.905 53.050 0.049 0.000 0.873 4 N CB -0.690 37.821 38.487 0.039 0.000 1.128 4 N HN 0.904 nan 8.380 nan 0.000 0.571 5 T N -1.781 112.784 114.554 0.019 0.000 2.944 5 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 5 T C -0.136 174.543 174.700 -0.036 0.000 1.010 5 T CA -0.765 61.323 62.100 -0.020 0.000 1.025 5 T CB 2.423 71.265 68.868 -0.042 0.000 1.079 5 T HN 0.266 nan 8.240 nan 0.000 0.516 6 K N 1.914 122.276 120.400 -0.063 0.000 2.201 6 K HA 0.445 4.765 4.320 -0.000 0.000 0.278 6 K C 0.667 177.187 176.600 -0.134 0.000 1.027 6 K CA -1.083 55.160 56.287 -0.074 0.000 0.909 6 K CB 0.491 32.953 32.500 -0.065 0.000 1.062 6 K HN 0.743 nan 8.250 nan 0.000 0.465 7 I N 0.442 120.924 120.570 -0.146 0.000 3.045 7 I HA 0.041 4.211 4.170 -0.000 0.000 0.288 7 I C -0.265 175.715 176.117 -0.228 0.000 1.238 7 I CA -0.135 60.992 61.300 -0.290 0.000 1.396 7 I CB 0.374 38.247 38.000 -0.213 0.000 1.355 7 I HN 0.455 nan 8.210 nan 0.000 0.601 8 K N 3.956 124.173 120.400 -0.306 0.000 2.095 8 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 8 K C -2.310 174.255 176.600 -0.059 0.000 0.977 8 K CA -1.600 54.581 56.287 -0.177 0.000 0.900 8 K CB 0.670 33.047 32.500 -0.205 0.000 1.060 8 K HN 0.535 nan 8.250 nan 0.000 0.449 9 P HA 0.033 nan 4.420 nan 0.000 0.268 9 P C -1.033 176.290 177.300 0.039 0.000 1.205 9 P CA 0.170 63.232 63.100 -0.063 0.000 0.771 9 P CB 0.205 31.852 31.700 -0.090 0.000 0.858 10 F N -0.562 119.355 119.950 -0.055 0.000 2.692 10 F HA 0.803 5.330 4.527 -0.000 0.000 0.320 10 F C -1.089 174.706 175.800 -0.009 0.000 1.123 10 F CA -1.391 56.592 58.000 -0.029 0.000 0.961 10 F CB 2.113 41.106 39.000 -0.012 0.000 1.383 10 F HN 0.237 nan 8.300 nan 0.000 0.483 11 K N 2.067 122.621 120.400 0.257 0.000 2.651 11 K HA 0.467 4.787 4.320 -0.000 0.000 0.259 11 K C -2.316 174.414 176.600 0.216 0.000 1.017 11 K CA -0.453 55.910 56.287 0.126 0.000 0.897 11 K CB 1.130 33.641 32.500 0.018 0.000 1.262 11 K HN 0.948 nan 8.250 nan 0.000 0.460 12 N N 1.540 120.396 118.700 0.260 0.000 2.357 12 N HA 0.291 5.031 4.740 -0.000 0.000 0.284 12 N C -1.544 174.022 175.510 0.093 0.000 1.236 12 N CA -0.838 52.317 53.050 0.175 0.000 0.774 12 N CB 1.771 40.380 38.487 0.203 0.000 1.534 12 N HN 0.362 nan 8.380 nan 0.000 0.478 13 Q N 0.631 120.428 119.800 -0.006 0.000 2.259 13 Q HA 0.782 5.122 4.340 -0.000 0.000 0.246 13 Q C -0.852 175.125 176.000 -0.038 0.000 0.920 13 Q CA -0.474 55.227 55.803 -0.169 0.000 0.895 13 Q CB 1.775 30.158 28.738 -0.592 0.000 1.220 13 Q HN 0.704 nan 8.270 nan 0.000 0.439 14 A N 1.649 124.476 122.820 0.012 0.000 2.587 14 A HA 0.664 4.984 4.320 -0.000 0.000 0.293 14 A C -1.790 175.990 177.584 0.327 0.000 1.087 14 A CA -0.657 51.507 52.037 0.211 0.000 0.692 14 A CB 1.255 20.383 19.000 0.214 0.000 1.291 14 A HN 0.562 nan 8.150 nan 0.000 0.407 15 F N 1.158 121.278 119.950 0.283 0.000 2.421 15 F HA 0.748 5.275 4.527 -0.000 0.000 0.337 15 F C 0.032 175.853 175.800 0.036 0.000 1.105 15 F CA -0.275 57.890 58.000 0.275 0.000 1.049 15 F CB 1.253 40.448 39.000 0.326 0.000 1.139 15 F HN 0.560 nan 8.300 nan 0.000 0.479 16 K N 5.145 124.979 120.400 -0.944 0.000 2.616 16 K HA 0.195 4.515 4.320 -0.000 0.000 0.255 16 K C -1.101 174.976 176.600 -0.871 0.000 0.995 16 K CA -0.617 55.209 56.287 -0.768 0.000 0.860 16 K CB 0.682 32.987 32.500 -0.324 0.000 1.264 16 K HN 0.787 nan 8.250 nan 0.000 0.451 17 N N 2.968 121.172 118.700 -0.828 0.000 2.666 17 N HA -0.230 4.510 4.740 -0.000 0.000 0.274 17 N C 0.529 175.776 175.510 -0.439 0.000 1.043 17 N CA 1.773 54.526 53.050 -0.494 0.000 0.782 17 N CB -0.844 37.483 38.487 -0.266 0.000 0.912 17 N HN 1.131 nan 8.380 nan 0.000 0.556 18 G N -0.436 108.068 108.800 -0.494 0.000 2.189 18 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.267 18 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.267 18 G C -0.094 174.656 174.900 -0.250 0.000 0.975 18 G CA 1.140 46.133 45.100 -0.178 0.000 0.644 18 G HN 0.855 nan 8.290 nan 0.000 0.537 19 E N -1.011 118.907 120.200 -0.471 0.000 2.408 19 E HA 0.711 5.061 4.350 -0.000 0.000 0.275 19 E C -1.329 175.121 176.600 -0.250 0.000 0.935 19 E CA -1.429 54.778 56.400 -0.321 0.000 0.775 19 E CB 1.176 30.772 29.700 -0.174 0.000 1.277 19 E HN 0.003 nan 8.360 nan 0.000 0.455 20 F N 1.773 121.741 119.950 0.029 0.000 2.405 20 F HA 0.474 5.001 4.527 -0.000 0.000 0.355 20 F C 0.349 176.122 175.800 -0.046 0.000 1.121 20 F CA -1.044 56.967 58.000 0.018 0.000 1.112 20 F CB 0.847 39.869 39.000 0.038 0.000 1.126 20 F HN 0.438 nan 8.300 nan 0.000 0.481 21 I N -0.888 119.764 120.570 0.136 0.000 3.108 21 I HA 0.671 4.841 4.170 -0.000 0.000 0.312 21 I C -0.968 175.170 176.117 0.035 0.000 1.095 21 I CA -1.084 60.252 61.300 0.061 0.000 1.000 21 I CB 2.425 40.451 38.000 0.043 0.000 1.229 21 I HN 0.491 nan 8.210 nan 0.000 0.454 22 E N 2.275 122.495 120.200 0.033 0.000 2.204 22 E HA 0.634 4.984 4.350 -0.000 0.000 0.276 22 E C -1.743 174.905 176.600 0.078 0.000 0.974 22 E CA -0.773 55.647 56.400 0.033 0.000 0.815 22 E CB 2.139 31.845 29.700 0.009 0.000 1.119 22 E HN 0.563 nan 8.360 nan 0.000 0.393 23 V N 3.691 123.682 119.914 0.128 0.000 2.588 23 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 23 V C 0.054 176.219 176.094 0.118 0.000 1.042 23 V CA -0.521 61.894 62.300 0.192 0.000 0.877 23 V CB 1.551 33.573 31.823 0.332 0.000 0.996 23 V HN 0.921 nan 8.190 nan 0.000 0.425 24 T N -0.142 114.306 114.554 -0.177 0.000 2.864 24 T HA 0.412 4.762 4.350 -0.000 0.000 0.289 24 T C 0.867 174.943 174.700 -1.040 0.000 1.082 24 T CA -0.247 61.418 62.100 -0.725 0.000 1.009 24 T CB 1.970 70.609 68.868 -0.382 0.000 1.234 24 T HN 0.642 nan 8.240 nan 0.000 0.526 25 E N 1.004 120.432 120.200 -1.287 0.000 2.265 25 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 25 E C 1.379 177.846 176.600 -0.223 0.000 0.996 25 E CA 1.193 57.224 56.400 -0.614 0.000 0.832 25 E CB -0.415 29.071 29.700 -0.357 0.000 0.756 25 E HN 0.797 nan 8.360 nan 0.000 0.491 26 K N 0.660 120.925 120.400 -0.224 0.000 2.147 26 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 26 K C 1.560 178.140 176.600 -0.034 0.000 1.049 26 K CA 1.407 57.633 56.287 -0.102 0.000 0.936 26 K CB 0.008 32.450 32.500 -0.097 0.000 0.722 26 K HN 0.176 nan 8.250 nan 0.000 0.446 27 D N -0.072 120.316 120.400 -0.020 0.000 2.348 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.216 27 D C 1.723 178.109 176.300 0.143 0.000 0.970 27 D CA 1.358 55.404 54.000 0.077 0.000 0.889 27 D CB 0.170 41.047 40.800 0.129 0.000 0.912 27 D HN 0.385 nan 8.370 nan 0.000 0.524 28 T N -2.302 112.327 114.554 0.124 0.000 3.015 28 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 28 T C 0.742 175.504 174.700 0.104 0.000 1.057 28 T CA -0.293 61.916 62.100 0.182 0.000 1.066 28 T CB 0.150 69.186 68.868 0.279 0.000 0.959 28 T HN -0.066 nan 8.240 nan 0.000 0.488 29 E N 1.361 121.592 120.200 0.050 0.000 2.415 29 E HA 0.392 4.742 4.350 -0.000 0.000 0.260 29 E C 1.145 177.752 176.600 0.011 0.000 1.016 29 E CA 0.643 57.050 56.400 0.012 0.000 0.924 29 E CB 0.157 29.851 29.700 -0.010 0.000 0.961 29 E HN 0.600 nan 8.360 nan 0.000 0.459 30 G N 3.529 112.321 108.800 -0.014 0.000 2.194 30 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 30 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 30 G C 0.294 175.200 174.900 0.010 0.000 0.987 30 G CA -0.196 44.898 45.100 -0.009 0.000 0.635 30 G HN 0.464 nan 8.290 nan 0.000 0.520 31 R N -1.456 119.058 120.500 0.024 0.000 2.912 31 R HA 0.578 4.918 4.340 -0.000 0.000 0.262 31 R C -0.981 175.352 176.300 0.054 0.000 1.057 31 R CA -0.903 55.249 56.100 0.088 0.000 0.981 31 R CB 1.009 31.392 30.300 0.139 0.000 1.201 31 R HN 0.085 nan 8.270 nan 0.000 0.484 32 W N 0.495 121.849 121.300 0.090 0.000 2.315 32 W HA 0.320 4.980 4.660 -0.000 0.000 0.316 32 W C -0.115 176.478 176.519 0.125 0.000 1.211 32 W CA 0.319 57.727 57.345 0.105 0.000 1.201 32 W CB 1.527 31.033 29.460 0.077 0.000 1.184 32 W HN 0.309 nan 8.180 nan 0.000 0.544 33 S N 1.386 117.298 115.700 0.353 0.000 2.548 33 S HA 0.694 5.164 4.470 -0.000 0.000 0.286 33 S C -1.284 173.480 174.600 0.274 0.000 1.098 33 S CA -0.871 57.500 58.200 0.285 0.000 0.930 33 S CB 1.917 65.303 63.200 0.310 0.000 1.070 33 S HN 0.129 nan 8.310 nan 0.000 0.480 34 V N 2.803 122.785 119.914 0.114 0.000 2.443 34 V HA 0.468 4.588 4.120 -0.000 0.000 0.293 34 V C -1.504 174.581 176.094 -0.015 0.000 1.021 34 V CA -0.506 61.877 62.300 0.140 0.000 0.848 34 V CB 0.914 32.787 31.823 0.083 0.000 0.998 34 V HN 0.835 nan 8.190 nan 0.000 0.424 35 F N 5.256 125.327 119.950 0.202 0.000 2.361 35 F HA 0.470 4.997 4.527 -0.000 0.000 0.364 35 F C -0.178 175.684 175.800 0.104 0.000 1.120 35 F CA -0.425 57.591 58.000 0.026 0.000 1.102 35 F CB 1.067 39.919 39.000 -0.247 0.000 1.183 35 F HN 0.421 nan 8.300 nan 0.000 0.476 36 F N 5.373 125.288 119.950 -0.058 0.000 2.313 36 F HA 0.473 5.000 4.527 -0.000 0.000 0.369 36 F C -0.958 174.847 175.800 0.008 0.000 1.109 36 F CA -1.218 56.791 58.000 0.016 0.000 1.132 36 F CB 0.038 38.999 39.000 -0.065 0.000 1.291 36 F HN 0.167 nan 8.300 nan 0.000 0.496 37 F N 5.877 125.743 119.950 -0.141 0.000 2.385 37 F HA 0.433 4.960 4.527 -0.000 0.000 0.336 37 F C -0.437 175.304 175.800 -0.098 0.000 1.100 37 F CA -0.465 57.491 58.000 -0.073 0.000 1.116 37 F CB 0.856 39.822 39.000 -0.055 0.000 1.166 37 F HN 0.424 nan 8.300 nan 0.000 0.511 38 Y N 1.352 121.703 120.300 0.085 0.000 2.562 38 Y HA 0.544 5.094 4.550 -0.000 0.000 0.345 38 Y C -2.731 173.238 175.900 0.116 0.000 1.045 38 Y CA -2.836 55.302 58.100 0.065 0.000 1.028 38 Y CB 0.874 39.404 38.460 0.117 0.000 1.297 38 Y HN 0.235 nan 8.280 nan 0.000 0.463 39 P HA -0.056 nan 4.420 nan 0.000 0.210 39 P C -0.358 176.946 177.300 0.006 0.000 1.185 39 P CA 2.854 65.993 63.100 0.065 0.000 0.924 39 P CB 0.097 31.862 31.700 0.109 0.000 0.786 40 A N -2.182 120.704 122.820 0.109 0.000 2.606 40 A HA 0.478 4.798 4.320 -0.000 0.000 0.293 40 A C -1.310 176.287 177.584 0.022 0.000 1.082 40 A CA -0.570 51.486 52.037 0.032 0.000 0.685 40 A CB 0.596 19.586 19.000 -0.017 0.000 1.284 40 A HN -0.116 nan 8.150 nan 0.000 0.408 41 D N -0.398 119.887 120.400 -0.191 0.000 2.360 41 D HA 0.536 5.176 4.640 -0.000 0.000 0.242 41 D C 0.262 175.898 176.300 -1.106 0.000 1.184 41 D CA 0.488 53.852 54.000 -1.060 0.000 0.930 41 D CB -0.135 40.111 40.800 -0.922 0.000 1.161 41 D HN 0.519 nan 8.370 nan 0.000 0.447 42 F N -2.388 116.430 119.950 -1.886 0.000 3.034 42 F HA -0.309 4.218 4.527 -0.000 0.000 0.286 42 F C 1.365 176.810 175.800 -0.593 0.000 0.804 42 F CA 0.588 58.035 58.000 -0.923 0.000 1.161 42 F CB -2.279 36.355 39.000 -0.610 0.000 1.317 42 F HN 0.322 nan 8.300 nan 0.000 0.453 43 T N -2.820 111.476 114.554 -0.431 0.000 3.204 43 T HA 0.589 4.939 4.350 -0.000 0.000 0.312 43 T C 0.873 175.102 174.700 -0.785 0.000 1.254 43 T CA 0.541 62.219 62.100 -0.704 0.000 0.913 43 T CB 0.352 69.043 68.868 -0.296 0.000 2.143 43 T HN -0.012 nan 8.240 nan 0.000 0.569 44 F N -1.329 118.719 119.950 0.163 0.000 2.463 44 F HA 0.348 4.875 4.527 -0.000 0.000 0.271 44 F C 2.504 178.392 175.800 0.147 0.000 0.888 44 F CA -0.415 57.675 58.000 0.150 0.000 1.149 44 F CB -0.776 38.289 39.000 0.109 0.000 1.071 44 F HN 0.198 nan 8.300 nan 0.000 0.802 45 V N -0.198 119.908 119.914 0.319 0.000 2.358 45 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 45 V C 2.282 178.496 176.094 0.201 0.000 1.047 45 V CA 2.168 64.605 62.300 0.228 0.000 1.035 45 V CB -0.891 31.053 31.823 0.203 0.000 0.658 45 V HN 0.308 nan 8.190 nan 0.000 0.452 46 S N 0.277 116.104 115.700 0.212 0.000 2.365 46 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 46 S C 0.006 174.694 174.600 0.147 0.000 1.039 46 S CA 2.215 60.541 58.200 0.209 0.000 1.033 46 S CB -1.410 61.962 63.200 0.285 0.000 0.887 46 S HN 0.495 nan 8.310 nan 0.000 0.447 47 P HA -0.127 nan 4.420 nan 0.000 0.215 47 P C 1.972 179.268 177.300 -0.008 0.000 1.157 47 P CA 1.901 65.025 63.100 0.040 0.000 0.874 47 P CB -0.493 31.299 31.700 0.152 0.000 0.790 48 T N -2.705 111.890 114.554 0.068 0.000 2.788 48 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 48 T C 1.698 176.431 174.700 0.054 0.000 1.044 48 T CA 1.270 63.403 62.100 0.054 0.000 1.139 48 T CB -0.933 67.988 68.868 0.088 0.000 0.867 48 T HN 0.204 nan 8.240 nan 0.000 0.454 49 E N 0.837 121.101 120.200 0.108 0.000 2.107 49 E HA 0.065 4.415 4.350 -0.000 0.000 0.191 49 E C 2.233 178.854 176.600 0.036 0.000 0.982 49 E CA 0.908 57.411 56.400 0.170 0.000 0.809 49 E CB -0.234 29.698 29.700 0.385 0.000 0.756 49 E HN 0.501 nan 8.360 nan 0.000 0.459 50 L N 0.060 121.280 121.223 -0.005 0.000 2.109 50 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 50 L C 2.518 179.323 176.870 -0.109 0.000 1.086 50 L CA 1.044 55.822 54.840 -0.104 0.000 0.760 50 L CB -0.397 41.534 42.059 -0.212 0.000 0.910 50 L HN 0.187 nan 8.230 nan 0.000 0.437 51 G N -0.558 108.168 108.800 -0.123 0.000 2.403 51 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 51 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 51 G C 1.231 176.085 174.900 -0.076 0.000 1.154 51 G CA 0.799 45.827 45.100 -0.120 0.000 0.784 51 G HN 0.319 nan 8.290 nan 0.000 0.538 52 D N 0.552 120.922 120.400 -0.050 0.000 2.092 52 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 52 D C 2.634 178.948 176.300 0.023 0.000 0.994 52 D CA 1.080 55.075 54.000 -0.008 0.000 0.828 52 D CB -0.373 40.445 40.800 0.030 0.000 0.963 52 D HN 0.139 nan 8.370 nan 0.000 0.450 53 V N 0.868 120.732 119.914 -0.083 0.000 2.407 53 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 53 V C 2.600 178.727 176.094 0.054 0.000 1.055 53 V CA 1.744 63.970 62.300 -0.124 0.000 1.049 53 V CB -0.927 30.575 31.823 -0.535 0.000 0.662 53 V HN 0.337 nan 8.190 nan 0.000 0.455 54 A N -0.334 122.540 122.820 0.089 0.000 1.969 54 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 54 A C 1.937 179.548 177.584 0.044 0.000 1.169 54 A CA 1.691 53.787 52.037 0.099 0.000 0.635 54 A CB -0.476 18.479 19.000 -0.075 0.000 0.810 54 A HN 0.534 nan 8.150 nan 0.000 0.445 55 D N -0.805 119.565 120.400 -0.050 0.000 2.264 55 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 55 D C 0.862 177.011 176.300 -0.252 0.000 0.966 55 D CA 0.934 54.829 54.000 -0.174 0.000 0.864 55 D CB -0.229 40.405 40.800 -0.278 0.000 0.933 55 D HN 0.611 nan 8.370 nan 0.000 0.499 56 H N -1.373 117.711 119.070 0.024 0.000 2.672 56 H HA 0.016 4.572 4.556 -0.000 0.000 0.277 56 H C 1.131 176.494 175.328 0.058 0.000 1.074 56 H CA -0.278 55.779 56.048 0.014 0.000 1.173 56 H CB 0.317 30.067 29.762 -0.020 0.000 1.558 56 H HN 0.126 nan 8.280 nan 0.000 0.539 57 Y N 2.581 122.906 120.300 0.043 0.000 2.165 57 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 57 Y C 2.215 178.120 175.900 0.008 0.000 1.155 57 Y CA 1.400 59.519 58.100 0.031 0.000 1.164 57 Y CB 0.208 38.709 38.460 0.067 0.000 0.978 57 Y HN 0.069 nan 8.280 nan 0.000 0.513 58 E N 0.281 120.453 120.200 -0.045 0.000 2.023 58 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 58 E C 2.201 178.725 176.600 -0.127 0.000 1.003 58 E CA 1.605 57.925 56.400 -0.133 0.000 0.809 58 E CB -0.530 29.137 29.700 -0.055 0.000 0.755 58 E HN 0.650 nan 8.360 nan 0.000 0.449 59 E N 0.615 120.788 120.200 -0.045 0.000 2.130 59 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 59 E C 2.381 178.945 176.600 -0.060 0.000 0.998 59 E CA 0.869 57.253 56.400 -0.027 0.000 0.806 59 E CB -0.091 29.634 29.700 0.042 0.000 0.738 59 E HN 0.164 nan 8.360 nan 0.000 0.459 60 L N 0.493 121.674 121.223 -0.070 0.000 2.027 60 L HA -0.214 4.126 4.340 -0.000 0.000 0.206 60 L C 2.835 179.614 176.870 -0.151 0.000 1.074 60 L CA 1.053 55.839 54.840 -0.090 0.000 0.745 60 L CB -0.373 41.661 42.059 -0.042 0.000 0.898 60 L HN 0.164 nan 8.230 nan 0.000 0.433 61 Q N 0.214 119.841 119.800 -0.289 0.000 2.170 61 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 61 Q C 2.108 178.017 176.000 -0.153 0.000 0.976 61 Q CA 1.273 56.907 55.803 -0.282 0.000 0.858 61 Q CB -0.152 28.312 28.738 -0.456 0.000 0.907 61 Q HN 0.492 nan 8.270 nan 0.000 0.433 62 K N 0.204 120.525 120.400 -0.131 0.000 2.283 62 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 62 K C 1.619 178.182 176.600 -0.062 0.000 1.048 62 K CA 0.546 56.784 56.287 -0.082 0.000 0.948 62 K CB 0.128 32.588 32.500 -0.068 0.000 0.742 62 K HN 0.203 nan 8.250 nan 0.000 0.458 63 L N -0.028 121.152 121.223 -0.072 0.000 2.653 63 L HA 0.144 4.484 4.340 -0.000 0.000 0.231 63 L C 0.786 177.623 176.870 -0.056 0.000 1.153 63 L CA -0.013 54.782 54.840 -0.076 0.000 0.933 63 L CB 0.176 42.173 42.059 -0.104 0.000 1.175 63 L HN 0.317 nan 8.230 nan 0.000 0.473 64 G N 0.779 109.568 108.800 -0.019 0.000 2.179 64 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 64 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 64 G C 0.064 175.035 174.900 0.118 0.000 1.010 64 G CA 0.154 45.285 45.100 0.051 0.000 0.736 64 G HN 0.161 nan 8.290 nan 0.000 0.513 65 V N 1.148 121.097 119.914 0.058 0.000 2.370 65 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 65 V C -0.128 175.994 176.094 0.046 0.000 1.029 65 V CA -0.990 61.377 62.300 0.113 0.000 0.870 65 V CB 1.659 33.523 31.823 0.069 0.000 0.984 65 V HN 0.257 nan 8.190 nan 0.000 0.451 66 D N 3.245 123.685 120.400 0.066 0.000 2.210 66 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 66 D C -0.489 175.690 176.300 -0.201 0.000 1.062 66 D CA -0.076 53.889 54.000 -0.058 0.000 0.891 66 D CB 2.521 43.288 40.800 -0.056 0.000 1.186 66 D HN 0.251 nan 8.370 nan 0.000 0.432 67 V N 2.611 122.313 119.914 -0.353 0.000 2.555 67 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 67 V C -1.020 174.592 176.094 -0.803 0.000 1.038 67 V CA -0.690 61.308 62.300 -0.502 0.000 0.887 67 V CB 1.149 32.645 31.823 -0.544 0.000 0.991 67 V HN 0.394 nan 8.190 nan 0.000 0.434 68 Y N 1.940 121.998 120.300 -0.404 0.000 2.326 68 Y HA 0.503 5.053 4.550 -0.000 0.000 0.329 68 Y C 0.488 176.254 175.900 -0.223 0.000 0.973 68 Y CA -0.710 57.200 58.100 -0.317 0.000 1.162 68 Y CB 2.071 40.227 38.460 -0.507 0.000 1.147 68 Y HN 0.643 nan 8.280 nan 0.000 0.456 69 S N 2.083 117.828 115.700 0.075 0.000 2.525 69 S HA 0.830 5.300 4.470 -0.000 0.000 0.278 69 S C -0.687 173.995 174.600 0.137 0.000 1.234 69 S CA -0.624 57.705 58.200 0.215 0.000 1.058 69 S CB 1.317 64.753 63.200 0.393 0.000 0.983 69 S HN 0.346 nan 8.310 nan 0.000 0.495 70 V N 2.317 122.209 119.914 -0.036 0.000 2.709 70 V HA 0.879 4.999 4.120 -0.000 0.000 0.308 70 V C -0.126 175.768 176.094 -0.334 0.000 1.062 70 V CA -0.483 61.676 62.300 -0.235 0.000 0.901 70 V CB 1.575 32.960 31.823 -0.730 0.000 1.003 70 V HN 1.186 nan 8.190 nan 0.000 0.425 71 S N 1.197 116.764 115.700 -0.222 0.000 2.570 71 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 71 S C 0.424 175.002 174.600 -0.036 0.000 1.149 71 S CA 0.157 58.154 58.200 -0.338 0.000 0.837 71 S CB 2.000 64.726 63.200 -0.791 0.000 1.124 71 S HN 1.099 nan 8.310 nan 0.000 0.465 72 T N -0.755 113.778 114.554 -0.035 0.000 3.284 72 T HA 0.184 4.534 4.350 -0.000 0.000 0.252 72 T C 0.096 174.788 174.700 -0.014 0.000 1.144 72 T CA 0.058 62.162 62.100 0.006 0.000 1.021 72 T CB -0.751 68.123 68.868 0.011 0.000 0.984 72 T HN 0.583 nan 8.240 nan 0.000 0.545 73 D N 2.815 123.192 120.400 -0.038 0.000 2.377 73 D HA 0.241 4.881 4.640 -0.000 0.000 0.245 73 D C 0.906 177.080 176.300 -0.210 0.000 1.196 73 D CA 0.092 54.029 54.000 -0.106 0.000 0.962 73 D CB 1.357 42.085 40.800 -0.119 0.000 1.127 73 D HN 0.464 nan 8.370 nan 0.000 0.471 74 T N -2.199 112.228 114.554 -0.211 0.000 2.824 74 T HA 0.069 4.419 4.350 -0.000 0.000 0.277 74 T C 1.524 175.966 174.700 -0.430 0.000 0.975 74 T CA -0.444 61.531 62.100 -0.208 0.000 0.966 74 T CB 0.674 69.495 68.868 -0.079 0.000 1.054 74 T HN 0.455 nan 8.240 nan 0.000 0.533 75 H N -0.219 118.612 119.070 -0.399 0.000 2.495 75 H HA 0.018 4.574 4.556 -0.000 0.000 0.287 75 H C 1.578 176.749 175.328 -0.263 0.000 1.033 75 H CA 0.840 56.697 56.048 -0.319 0.000 1.307 75 H CB -0.744 28.764 29.762 -0.424 0.000 1.401 75 H HN 0.632 nan 8.280 nan 0.000 0.555 76 F N 2.110 121.729 119.950 -0.550 0.000 2.113 76 F HA -0.122 4.405 4.527 -0.000 0.000 0.297 76 F C 2.762 178.532 175.800 -0.050 0.000 1.103 76 F CA 1.532 59.393 58.000 -0.231 0.000 1.248 76 F CB -0.550 38.277 39.000 -0.290 0.000 0.999 76 F HN 0.094 nan 8.300 nan 0.000 0.475 77 T N -1.554 113.052 114.554 0.086 0.000 2.788 77 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 77 T C 1.553 176.350 174.700 0.162 0.000 1.044 77 T CA 1.764 63.940 62.100 0.127 0.000 1.139 77 T CB -0.634 68.260 68.868 0.044 0.000 0.867 77 T HN 0.433 nan 8.240 nan 0.000 0.454 78 H N 0.576 119.725 119.070 0.131 0.000 2.353 78 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 78 H C 2.543 177.825 175.328 -0.076 0.000 1.090 78 H CA 1.292 57.438 56.048 0.163 0.000 1.327 78 H CB 0.063 29.977 29.762 0.254 0.000 1.383 78 H HN 0.251 nan 8.280 nan 0.000 0.508 79 K N 1.176 121.453 120.400 -0.206 0.000 2.032 79 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 79 K C 2.447 178.910 176.600 -0.228 0.000 1.048 79 K CA 1.202 56.983 56.287 -0.843 0.000 0.927 79 K CB -0.185 31.986 32.500 -0.549 0.000 0.712 79 K HN 0.230 nan 8.250 nan 0.000 0.441 80 A N 0.586 123.444 122.820 0.063 0.000 1.940 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 80 A C 1.890 179.677 177.584 0.337 0.000 1.176 80 A CA 1.421 53.586 52.037 0.213 0.000 0.631 80 A CB -1.048 18.137 19.000 0.308 0.000 0.814 80 A HN 0.743 nan 8.150 nan 0.000 0.446 81 W N 0.050 121.363 121.300 0.021 0.000 2.402 81 W HA -0.114 4.546 4.660 -0.000 0.000 0.286 81 W C 1.975 178.463 176.519 -0.052 0.000 1.221 81 W CA 1.410 58.649 57.345 -0.177 0.000 1.257 81 W CB -0.746 28.332 29.460 -0.636 0.000 1.120 81 W HN 0.635 nan 8.180 nan 0.000 0.551 82 H N -0.905 118.147 119.070 -0.030 0.000 2.428 82 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 82 H C 1.595 176.894 175.328 -0.049 0.000 1.062 82 H CA 2.003 57.979 56.048 -0.120 0.000 1.350 82 H CB -0.089 29.644 29.762 -0.048 0.000 1.403 82 H HN -0.153 nan 8.280 nan 0.000 0.533 83 S N -0.733 115.010 115.700 0.071 0.000 2.677 83 S HA 0.101 4.571 4.470 -0.000 0.000 0.246 83 S C 0.611 175.253 174.600 0.070 0.000 1.005 83 S CA 0.382 58.613 58.200 0.051 0.000 1.062 83 S CB 0.125 63.371 63.200 0.076 0.000 0.778 83 S HN 0.557 nan 8.310 nan 0.000 0.461 84 S N -1.025 114.723 115.700 0.080 0.000 2.631 84 S HA 0.209 4.679 4.470 -0.000 0.000 0.248 84 S C -0.006 174.668 174.600 0.124 0.000 0.949 84 S CA -0.364 57.915 58.200 0.132 0.000 1.470 84 S CB 0.152 63.497 63.200 0.243 0.000 1.248 84 S HN 0.188 nan 8.310 nan 0.000 0.662 85 S N 0.976 116.688 115.700 0.020 0.000 2.659 85 S HA 0.483 4.953 4.470 -0.000 0.000 0.312 85 S C 0.623 175.127 174.600 -0.161 0.000 1.114 85 S CA -0.390 57.786 58.200 -0.039 0.000 1.063 85 S CB 1.379 64.506 63.200 -0.122 0.000 0.996 85 S HN 0.160 nan 8.310 nan 0.000 0.478 86 E N 2.557 122.694 120.200 -0.105 0.000 2.085 86 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 86 E C 2.152 178.641 176.600 -0.185 0.000 0.994 86 E CA 2.108 58.429 56.400 -0.132 0.000 0.801 86 E CB -0.661 28.992 29.700 -0.077 0.000 0.743 86 E HN 0.932 nan 8.360 nan 0.000 0.453 87 T N -0.444 114.002 114.554 -0.180 0.000 2.777 87 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 87 T C 1.926 176.426 174.700 -0.332 0.000 1.040 87 T CA 0.909 62.883 62.100 -0.211 0.000 1.141 87 T CB -0.170 68.600 68.868 -0.164 0.000 0.868 87 T HN -0.015 nan 8.240 nan 0.000 0.444 88 I N 2.414 122.699 120.570 -0.474 0.000 2.394 88 I HA 0.045 4.215 4.170 -0.000 0.000 0.251 88 I C 3.132 178.914 176.117 -0.558 0.000 1.136 88 I CA 0.907 61.831 61.300 -0.628 0.000 1.425 88 I CB -1.869 35.528 38.000 -1.005 0.000 1.079 88 I HN 0.391 nan 8.210 nan 0.000 0.425 89 A N 2.285 124.752 122.820 -0.590 0.000 1.908 89 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 89 A C 2.187 179.483 177.584 -0.479 0.000 1.181 89 A CA 1.889 53.468 52.037 -0.763 0.000 0.627 89 A CB -0.647 18.093 19.000 -0.433 0.000 0.818 89 A HN 0.587 nan 8.150 nan 0.000 0.445 90 K N -0.268 119.951 120.400 -0.301 0.000 2.515 90 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 90 K C 0.131 176.606 176.600 -0.208 0.000 1.038 90 K CA 0.322 56.490 56.287 -0.199 0.000 0.967 90 K CB -0.465 31.938 32.500 -0.162 0.000 0.780 90 K HN 0.475 nan 8.250 nan 0.000 0.483 91 I N 2.442 122.857 120.570 -0.259 0.000 2.598 91 I HA -0.041 4.129 4.170 -0.000 0.000 0.284 91 I C 0.949 176.804 176.117 -0.437 0.000 1.140 91 I CA 0.359 61.355 61.300 -0.505 0.000 1.420 91 I CB 0.778 38.383 38.000 -0.659 0.000 1.387 91 I HN 0.181 nan 8.210 nan 0.000 0.553 92 K N 5.314 125.309 120.400 -0.674 0.000 2.438 92 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 92 K C -0.421 175.818 176.600 -0.601 0.000 1.081 92 K CA -0.181 55.821 56.287 -0.476 0.000 1.053 92 K CB 0.563 32.960 32.500 -0.173 0.000 0.908 92 K HN 0.536 nan 8.250 nan 0.000 0.556 93 Y N 0.031 119.867 120.300 -0.774 0.000 2.326 93 Y HA 0.585 5.135 4.550 -0.000 0.000 0.324 93 Y C 0.208 175.875 175.900 -0.387 0.000 1.291 93 Y CA -2.053 55.647 58.100 -0.667 0.000 1.348 93 Y CB 0.250 38.223 38.460 -0.812 0.000 1.294 93 Y HN -0.167 nan 8.280 nan 0.000 0.525 94 A N 3.354 126.135 122.820 -0.066 0.000 2.492 94 A HA 0.376 4.696 4.320 -0.000 0.000 0.254 94 A C -0.313 177.346 177.584 0.124 0.000 1.091 94 A CA -0.442 51.593 52.037 -0.004 0.000 0.768 94 A CB -0.675 18.365 19.000 0.067 0.000 1.028 94 A HN 0.799 nan 8.150 nan 0.000 0.498 95 M N 4.011 123.672 119.600 0.102 0.000 2.055 95 M HA 0.326 4.806 4.480 -0.000 0.000 0.347 95 M C -0.661 175.765 176.300 0.211 0.000 1.123 95 M CA 0.236 55.590 55.300 0.091 0.000 1.035 95 M CB 0.635 33.210 32.600 -0.041 0.000 1.484 95 M HN 0.520 nan 8.290 nan 0.000 0.428 96 I N 2.134 122.833 120.570 0.216 0.000 2.428 96 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 96 I C 0.902 177.269 176.117 0.418 0.000 1.019 96 I CA -0.348 61.115 61.300 0.272 0.000 1.351 96 I CB 1.269 39.369 38.000 0.168 0.000 1.412 96 I HN 0.698 nan 8.210 nan 0.000 0.513 97 G N 3.167 112.175 108.800 0.346 0.000 2.319 97 G HA2 0.305 4.265 3.960 -0.000 0.000 0.308 97 G HA3 0.305 4.265 3.960 -0.000 0.000 0.308 97 G C -0.682 174.301 174.900 0.137 0.000 1.117 97 G CA -0.125 45.107 45.100 0.220 0.000 0.903 97 G HN 0.679 nan 8.290 nan 0.000 0.436 98 D N 2.696 123.160 120.400 0.106 0.000 2.749 98 D HA 0.272 4.912 4.640 -0.000 0.000 0.338 98 D C -0.985 175.353 176.300 0.063 0.000 1.236 98 D CA -1.714 52.339 54.000 0.089 0.000 0.845 98 D CB 1.237 42.100 40.800 0.105 0.000 1.080 98 D HN 0.198 nan 8.370 nan 0.000 0.497 99 P HA -0.132 nan 4.420 nan 0.000 0.222 99 P C 1.174 178.496 177.300 0.037 0.000 1.147 99 P CA 1.050 64.171 63.100 0.035 0.000 0.790 99 P CB 0.024 31.745 31.700 0.035 0.000 0.780 100 T N -5.346 109.235 114.554 0.045 0.000 3.081 100 T HA 0.278 4.628 4.350 -0.000 0.000 0.255 100 T C 1.687 176.409 174.700 0.036 0.000 1.113 100 T CA 0.817 62.940 62.100 0.038 0.000 1.082 100 T CB -0.909 67.983 68.868 0.041 0.000 0.939 100 T HN 0.224 nan 8.240 nan 0.000 0.506 101 G N 0.853 109.681 108.800 0.046 0.000 2.179 101 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 101 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 101 G C 1.248 176.177 174.900 0.048 0.000 0.977 101 G CA 0.484 45.611 45.100 0.046 0.000 0.641 101 G HN 1.051 nan 8.290 nan 0.000 0.533 102 A N 0.259 123.109 122.820 0.051 0.000 1.859 102 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 102 A C 2.426 180.045 177.584 0.059 0.000 1.198 102 A CA 2.054 54.118 52.037 0.046 0.000 0.629 102 A CB -0.539 18.494 19.000 0.055 0.000 0.830 102 A HN 1.033 nan 8.150 nan 0.000 0.446 103 L N -0.605 120.676 121.223 0.096 0.000 2.012 103 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 103 L C 2.743 179.757 176.870 0.241 0.000 1.073 103 L CA 2.244 57.160 54.840 0.125 0.000 0.748 103 L CB -0.631 41.473 42.059 0.075 0.000 0.891 103 L HN 0.464 nan 8.230 nan 0.000 0.431 104 T N -0.796 113.892 114.554 0.224 0.000 2.788 104 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 104 T C 1.875 176.552 174.700 -0.038 0.000 1.044 104 T CA 1.219 63.379 62.100 0.100 0.000 1.139 104 T CB -0.183 68.741 68.868 0.092 0.000 0.867 104 T HN 0.365 nan 8.240 nan 0.000 0.454 105 R N 0.923 121.415 120.500 -0.013 0.000 2.153 105 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 105 R C 2.175 178.413 176.300 -0.103 0.000 1.072 105 R CA 0.612 56.680 56.100 -0.052 0.000 0.990 105 R CB -0.193 30.086 30.300 -0.035 0.000 0.889 105 R HN 0.297 nan 8.270 nan 0.000 0.452 106 N N 0.438 119.064 118.700 -0.123 0.000 2.223 106 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 106 N C 0.675 175.862 175.510 -0.538 0.000 1.016 106 N CA 1.237 54.103 53.050 -0.307 0.000 0.863 106 N CB -0.060 38.212 38.487 -0.359 0.000 0.983 106 N HN 0.152 nan 8.380 nan 0.000 0.429 107 F N 0.353 120.077 119.950 -0.377 0.000 2.639 107 F HA 0.124 4.651 4.527 -0.000 0.000 0.300 107 F C 0.392 176.010 175.800 -0.303 0.000 1.109 107 F CA -0.677 56.991 58.000 -0.553 0.000 1.335 107 F CB -0.226 38.171 39.000 -1.004 0.000 1.014 107 F HN -0.128 nan 8.300 nan 0.000 0.537 108 D N 1.806 122.150 120.400 -0.094 0.000 2.704 108 D HA -0.326 4.314 4.640 -0.000 0.000 0.232 108 D C 0.421 176.710 176.300 -0.018 0.000 1.183 108 D CA 0.795 54.769 54.000 -0.043 0.000 0.647 108 D CB -1.116 39.674 40.800 -0.017 0.000 1.013 108 D HN 0.495 nan 8.370 nan 0.000 0.415 109 N N -0.084 118.562 118.700 -0.089 0.000 2.299 109 N HA 0.074 4.814 4.740 -0.000 0.000 0.246 109 N C -0.322 175.114 175.510 -0.123 0.000 1.254 109 N CA -0.562 52.409 53.050 -0.132 0.000 0.879 109 N CB 0.129 38.412 38.487 -0.339 0.000 1.214 109 N HN 0.210 nan 8.380 nan 0.000 0.510 110 M N 1.737 121.293 119.600 -0.073 0.000 2.157 110 M HA 0.260 4.740 4.480 -0.000 0.000 0.354 110 M C -0.136 176.150 176.300 -0.023 0.000 1.170 110 M CA -0.258 55.017 55.300 -0.042 0.000 1.060 110 M CB 0.726 33.309 32.600 -0.028 0.000 1.615 110 M HN -0.133 nan 8.290 nan 0.000 0.460 111 R N 3.658 124.150 120.500 -0.013 0.000 2.419 111 R HA 0.097 4.437 4.340 -0.000 0.000 0.305 111 R C 0.431 176.730 176.300 -0.002 0.000 1.242 111 R CA -0.181 55.916 56.100 -0.004 0.000 1.105 111 R CB 0.303 30.605 30.300 0.003 0.000 1.116 111 R HN 0.761 nan 8.270 nan 0.000 0.523 112 E N 1.663 121.860 120.200 -0.004 0.000 2.130 112 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 112 E C 0.900 177.501 176.600 0.001 0.000 0.998 112 E CA 1.468 57.867 56.400 -0.002 0.000 0.806 112 E CB 0.123 29.821 29.700 -0.004 0.000 0.738 112 E HN 0.712 nan 8.360 nan 0.000 0.459 113 D N -0.153 120.248 120.400 0.003 0.000 2.363 113 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 113 D C 0.945 177.249 176.300 0.007 0.000 1.020 113 D CA 0.472 54.475 54.000 0.005 0.000 0.892 113 D CB -0.026 40.778 40.800 0.006 0.000 0.900 113 D HN 0.282 nan 8.370 nan 0.000 0.531 114 E N -0.833 119.372 120.200 0.008 0.000 2.536 114 E HA 0.240 4.590 4.350 -0.000 0.000 0.220 114 E C 1.029 177.634 176.600 0.008 0.000 0.876 114 E CA 0.275 56.681 56.400 0.010 0.000 1.190 114 E CB 0.974 30.683 29.700 0.015 0.000 1.191 114 E HN 0.258 nan 8.360 nan 0.000 0.557 115 G N 2.107 110.911 108.800 0.006 0.000 2.160 115 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 115 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 115 G C 0.009 174.912 174.900 0.006 0.000 1.008 115 G CA 0.518 45.621 45.100 0.006 0.000 0.724 115 G HN 0.121 nan 8.290 nan 0.000 0.514 116 L N -0.628 120.599 121.223 0.007 0.000 2.323 116 L HA 0.856 5.196 4.340 -0.000 0.000 0.265 116 L C 0.724 177.599 176.870 0.008 0.000 1.012 116 L CA -0.893 53.950 54.840 0.005 0.000 0.820 116 L CB 1.971 44.035 42.059 0.010 0.000 1.334 116 L HN 0.238 nan 8.230 nan 0.000 0.427 117 A N 0.590 123.419 122.820 0.015 0.000 2.340 117 A HA 0.365 4.685 4.320 -0.000 0.000 0.268 117 A C -0.422 177.175 177.584 0.023 0.000 1.100 117 A CA -0.508 51.545 52.037 0.026 0.000 0.803 117 A CB 0.231 19.319 19.000 0.147 0.000 1.043 117 A HN 0.720 nan 8.150 nan 0.000 0.488 118 D N 0.243 120.638 120.400 -0.008 0.000 2.398 118 D HA 0.152 4.792 4.640 -0.000 0.000 0.247 118 D C 0.033 176.340 176.300 0.012 0.000 1.227 118 D CA 0.089 54.088 54.000 -0.002 0.000 0.980 118 D CB 0.483 41.267 40.800 -0.027 0.000 1.106 118 D HN 0.435 nan 8.370 nan 0.000 0.493 119 R N 0.334 120.831 120.500 -0.004 0.000 2.893 119 R HA 0.399 4.739 4.340 -0.000 0.000 0.243 119 R C -0.485 175.749 176.300 -0.110 0.000 1.481 119 R CA -0.202 55.870 56.100 -0.046 0.000 1.250 119 R CB 0.156 30.443 30.300 -0.021 0.000 1.213 119 R HN 0.237 nan 8.270 nan 0.000 0.609 120 A N 1.398 124.155 122.820 -0.104 0.000 2.365 120 A HA 0.612 4.932 4.320 -0.000 0.000 0.318 120 A C -0.437 177.048 177.584 -0.166 0.000 1.091 120 A CA -0.579 51.344 52.037 -0.191 0.000 0.763 120 A CB 1.764 20.631 19.000 -0.222 0.000 1.248 120 A HN 0.342 nan 8.150 nan 0.000 0.442 121 T N 1.823 116.202 114.554 -0.293 0.000 2.841 121 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 121 T C -1.189 173.384 174.700 -0.212 0.000 0.991 121 T CA 0.069 62.128 62.100 -0.068 0.000 0.966 121 T CB 0.320 69.244 68.868 0.094 0.000 0.962 121 T HN 0.347 nan 8.240 nan 0.000 0.438 122 F N 1.477 121.562 119.950 0.225 0.000 2.482 122 F HA 0.580 5.107 4.527 -0.000 0.000 0.331 122 F C -0.074 175.909 175.800 0.305 0.000 1.115 122 F CA -1.142 57.009 58.000 0.251 0.000 0.955 122 F CB 1.639 40.798 39.000 0.264 0.000 1.136 122 F HN 0.183 nan 8.300 nan 0.000 0.452 123 V N 4.624 124.806 119.914 0.447 0.000 2.333 123 V HA 0.449 4.569 4.120 -0.000 0.000 0.274 123 V C -0.434 175.918 176.094 0.431 0.000 1.028 123 V CA -0.685 61.864 62.300 0.415 0.000 0.851 123 V CB 1.273 33.304 31.823 0.346 0.000 1.000 123 V HN 0.520 nan 8.190 nan 0.000 0.456 124 V N 4.682 124.853 119.914 0.428 0.000 2.459 124 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 124 V C -0.143 175.953 176.094 0.004 0.000 1.029 124 V CA -0.901 61.563 62.300 0.274 0.000 0.874 124 V CB 1.913 33.962 31.823 0.378 0.000 0.985 124 V HN 1.014 nan 8.190 nan 0.000 0.438 125 D N 4.773 124.955 120.400 -0.364 0.000 2.387 125 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 125 D C -2.083 173.813 176.300 -0.674 0.000 1.141 125 D CA -2.124 51.178 54.000 -1.164 0.000 0.987 125 D CB 0.591 40.694 40.800 -1.162 0.000 1.116 125 D HN 0.188 nan 8.370 nan 0.000 0.491 126 P HA -0.160 nan 4.420 nan 0.000 0.219 126 P C 0.486 177.670 177.300 -0.193 0.000 1.144 126 P CA 1.396 64.292 63.100 -0.340 0.000 0.806 126 P CB 0.077 31.611 31.700 -0.278 0.000 0.771 127 Q N -1.755 117.919 119.800 -0.211 0.000 2.280 127 Q HA 0.337 4.677 4.340 -0.000 0.000 0.202 127 Q C 1.307 177.253 176.000 -0.090 0.000 0.903 127 Q CA 0.592 56.322 55.803 -0.121 0.000 0.948 127 Q CB -0.791 27.882 28.738 -0.108 0.000 1.058 127 Q HN 0.146 nan 8.270 nan 0.000 0.493 128 G N 0.318 109.065 108.800 -0.087 0.000 2.179 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 128 G C -0.089 174.799 174.900 -0.019 0.000 1.010 128 G CA -0.076 45.011 45.100 -0.022 0.000 0.736 128 G HN 0.267 nan 8.290 nan 0.000 0.513 129 I N 0.869 121.411 120.570 -0.048 0.000 2.353 129 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 129 I C 1.105 177.252 176.117 0.049 0.000 0.992 129 I CA -1.651 59.642 61.300 -0.012 0.000 1.268 129 I CB 1.223 39.207 38.000 -0.027 0.000 1.387 129 I HN 0.004 nan 8.210 nan 0.000 0.478 130 I N 6.193 126.824 120.570 0.102 0.000 2.436 130 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 130 I C 1.258 177.487 176.117 0.186 0.000 1.083 130 I CA -0.063 61.359 61.300 0.203 0.000 1.372 130 I CB 0.592 38.746 38.000 0.258 0.000 1.408 130 I HN 0.526 nan 8.210 nan 0.000 0.516 131 Q N 5.041 124.975 119.800 0.224 0.000 2.373 131 Q HA 0.339 4.679 4.340 -0.000 0.000 0.210 131 Q C 0.286 176.403 176.000 0.196 0.000 0.913 131 Q CA 0.338 56.268 55.803 0.212 0.000 0.911 131 Q CB 0.802 29.715 28.738 0.292 0.000 1.040 131 Q HN 0.773 nan 8.270 nan 0.000 0.521 132 A N 0.355 123.306 122.820 0.218 0.000 2.549 132 A HA 0.755 5.075 4.320 -0.000 0.000 0.297 132 A C -1.183 176.483 177.584 0.136 0.000 1.061 132 A CA -0.573 51.559 52.037 0.159 0.000 0.690 132 A CB 1.369 20.456 19.000 0.146 0.000 1.287 132 A HN 0.109 nan 8.150 nan 0.000 0.402 133 I N 0.612 121.206 120.570 0.040 0.000 2.686 133 I HA 0.562 4.732 4.170 -0.000 0.000 0.295 133 I C -0.547 175.486 176.117 -0.140 0.000 1.114 133 I CA -0.355 60.869 61.300 -0.127 0.000 1.038 133 I CB 2.457 40.395 38.000 -0.104 0.000 1.238 133 I HN 0.834 nan 8.210 nan 0.000 0.420 134 E N 5.354 125.410 120.200 -0.240 0.000 2.278 134 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 134 E C -2.122 174.367 176.600 -0.185 0.000 0.890 134 E CA -0.525 55.790 56.400 -0.141 0.000 0.770 134 E CB 2.508 32.173 29.700 -0.058 0.000 1.212 134 E HN 0.391 nan 8.360 nan 0.000 0.415 135 V N 3.110 122.951 119.914 -0.123 0.000 2.638 135 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 135 V C -0.167 175.897 176.094 -0.050 0.000 1.052 135 V CA -0.628 61.609 62.300 -0.105 0.000 0.885 135 V CB 1.715 33.478 31.823 -0.100 0.000 0.999 135 V HN 0.847 nan 8.190 nan 0.000 0.424 136 T N 1.137 115.671 114.554 -0.034 0.000 2.916 136 T HA 0.876 5.226 4.350 -0.000 0.000 0.292 136 T C 0.066 174.769 174.700 0.006 0.000 1.055 136 T CA -0.302 61.795 62.100 -0.005 0.000 1.009 136 T CB 1.980 70.856 68.868 0.012 0.000 1.118 136 T HN 1.146 nan 8.240 nan 0.000 0.497 137 A N 0.973 123.803 122.820 0.016 0.000 2.429 137 A HA 0.358 4.678 4.320 -0.000 0.000 0.242 137 A C 1.603 179.211 177.584 0.039 0.000 1.088 137 A CA 0.284 52.336 52.037 0.024 0.000 0.784 137 A CB -0.439 18.576 19.000 0.025 0.000 1.038 137 A HN 1.155 nan 8.150 nan 0.000 0.501 138 E N 0.701 120.928 120.200 0.046 0.000 2.108 138 E HA -0.186 4.164 4.350 -0.000 0.000 0.203 138 E C 1.588 178.238 176.600 0.084 0.000 1.022 138 E CA 2.568 59.008 56.400 0.066 0.000 0.823 138 E CB -0.571 29.168 29.700 0.065 0.000 0.744 138 E HN 0.729 nan 8.360 nan 0.000 0.456 139 G N -0.605 108.238 108.800 0.072 0.000 3.042 139 G HA2 0.173 4.133 3.960 -0.000 0.000 0.212 139 G HA3 0.173 4.133 3.960 -0.000 0.000 0.212 139 G C 0.329 175.273 174.900 0.072 0.000 1.166 139 G CA -0.249 44.898 45.100 0.078 0.000 0.767 139 G HN 0.212 nan 8.290 nan 0.000 0.546 140 I N 2.208 122.817 120.570 0.065 0.000 2.306 140 I HA 0.314 4.484 4.170 -0.000 0.000 0.288 140 I C 1.027 177.188 176.117 0.073 0.000 1.036 140 I CA -0.803 60.533 61.300 0.060 0.000 1.221 140 I CB 1.301 39.328 38.000 0.045 0.000 1.385 140 I HN 0.020 nan 8.210 nan 0.000 0.472 141 G N 5.887 114.739 108.800 0.087 0.000 2.544 141 G HA2 0.331 4.291 3.960 -0.000 0.000 0.242 141 G HA3 0.331 4.291 3.960 -0.000 0.000 0.242 141 G C -0.039 174.924 174.900 0.105 0.000 1.247 141 G CA -0.443 44.722 45.100 0.108 0.000 0.840 141 G HN 0.559 nan 8.290 nan 0.000 0.578 142 R N -0.068 120.518 120.500 0.144 0.000 2.549 142 R HA 0.277 4.617 4.340 -0.000 0.000 0.267 142 R C -0.685 175.696 176.300 0.135 0.000 1.045 142 R CA -0.611 55.578 56.100 0.147 0.000 1.115 142 R CB 1.167 31.601 30.300 0.223 0.000 1.121 142 R HN 0.492 nan 8.270 nan 0.000 0.543 143 D N 0.783 121.243 120.400 0.101 0.000 2.441 143 D HA 0.180 4.820 4.640 -0.000 0.000 0.231 143 D C 0.426 176.751 176.300 0.041 0.000 1.073 143 D CA -0.169 53.872 54.000 0.069 0.000 0.850 143 D CB 1.773 42.601 40.800 0.047 0.000 1.062 143 D HN 0.615 nan 8.370 nan 0.000 0.524 144 A N 3.000 125.834 122.820 0.023 0.000 1.978 144 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 144 A C 2.159 179.602 177.584 -0.234 0.000 1.170 144 A CA 1.472 53.458 52.037 -0.085 0.000 0.636 144 A CB -0.110 18.871 19.000 -0.032 0.000 0.810 144 A HN 0.564 nan 8.150 nan 0.000 0.448 145 S N -0.265 115.324 115.700 -0.186 0.000 2.370 145 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 145 S C 1.779 176.310 174.600 -0.115 0.000 1.033 145 S CA 1.626 59.708 58.200 -0.197 0.000 1.011 145 S CB -0.440 62.724 63.200 -0.060 0.000 0.852 145 S HN 0.799 nan 8.310 nan 0.000 0.457 146 D N 0.954 121.324 120.400 -0.051 0.000 2.178 146 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 146 D C 1.845 178.138 176.300 -0.011 0.000 0.980 146 D CA 0.571 54.561 54.000 -0.016 0.000 0.842 146 D CB -0.244 40.562 40.800 0.010 0.000 0.948 146 D HN 0.258 nan 8.370 nan 0.000 0.472 147 L N 0.071 121.280 121.223 -0.023 0.000 2.017 147 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 147 L C 2.129 178.982 176.870 -0.028 0.000 1.073 147 L CA 1.529 56.368 54.840 -0.003 0.000 0.745 147 L CB -0.660 41.399 42.059 -0.000 0.000 0.894 147 L HN 0.160 nan 8.230 nan 0.000 0.432 148 L N -0.453 120.712 121.223 -0.097 0.000 2.079 148 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 148 L C 2.848 179.695 176.870 -0.039 0.000 1.081 148 L CA 1.541 56.323 54.840 -0.097 0.000 0.752 148 L CB -0.487 41.465 42.059 -0.177 0.000 0.896 148 L HN 0.366 nan 8.230 nan 0.000 0.433 149 R N 0.416 120.902 120.500 -0.023 0.000 2.120 149 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 149 R C 2.121 178.470 176.300 0.081 0.000 1.123 149 R CA 1.401 57.518 56.100 0.028 0.000 0.975 149 R CB 0.075 30.388 30.300 0.021 0.000 0.866 149 R HN 0.320 nan 8.270 nan 0.000 0.446 150 K N -0.096 120.338 120.400 0.057 0.000 2.137 150 K HA 0.031 4.351 4.320 -0.000 0.000 0.202 150 K C 2.041 178.675 176.600 0.056 0.000 1.052 150 K CA 0.998 57.330 56.287 0.075 0.000 0.961 150 K CB 0.029 32.575 32.500 0.077 0.000 0.741 150 K HN 0.144 nan 8.250 nan 0.000 0.452 151 I N 1.517 122.098 120.570 0.018 0.000 2.226 151 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 151 I C 2.068 178.086 176.117 -0.165 0.000 1.100 151 I CA 1.455 62.715 61.300 -0.067 0.000 1.374 151 I CB -0.173 37.782 38.000 -0.075 0.000 1.057 151 I HN 0.135 nan 8.210 nan 0.000 0.413 152 K N 0.879 121.252 120.400 -0.045 0.000 2.002 152 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 152 K C 2.314 178.987 176.600 0.121 0.000 1.048 152 K CA 1.541 57.851 56.287 0.038 0.000 0.930 152 K CB -0.352 32.233 32.500 0.141 0.000 0.714 152 K HN 0.280 nan 8.250 nan 0.000 0.438 153 A N 1.596 124.522 122.820 0.177 0.000 1.917 153 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 153 A C 2.379 179.941 177.584 -0.037 0.000 1.182 153 A CA 2.129 54.175 52.037 0.016 0.000 0.633 153 A CB -0.843 18.213 19.000 0.094 0.000 0.819 153 A HN 0.377 nan 8.150 nan 0.000 0.448 154 A N -1.066 121.758 122.820 0.007 0.000 1.933 154 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 154 A C 2.110 179.709 177.584 0.026 0.000 1.175 154 A CA 1.595 53.677 52.037 0.076 0.000 0.628 154 A CB -0.503 18.611 19.000 0.190 0.000 0.814 154 A HN 0.662 nan 8.150 nan 0.000 0.444 155 Q N -2.323 117.322 119.800 -0.259 0.000 2.230 155 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 155 Q C 1.878 177.864 176.000 -0.022 0.000 0.963 155 Q CA 1.415 57.032 55.803 -0.310 0.000 0.866 155 Q CB -0.223 28.183 28.738 -0.552 0.000 0.931 155 Q HN 0.845 nan 8.270 nan 0.000 0.452 156 Y N 0.904 121.158 120.300 -0.076 0.000 2.133 156 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 156 Y C 2.238 178.178 175.900 0.067 0.000 1.134 156 Y CA 1.620 59.730 58.100 0.017 0.000 1.133 156 Y CB -0.215 38.075 38.460 -0.284 0.000 0.987 156 Y HN 0.013 nan 8.280 nan 0.000 0.502 157 V N -1.024 118.954 119.914 0.106 0.000 2.594 157 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 157 V C 2.186 178.300 176.094 0.033 0.000 1.069 157 V CA 1.618 63.955 62.300 0.063 0.000 1.082 157 V CB -1.756 30.096 31.823 0.049 0.000 0.680 157 V HN 0.428 nan 8.190 nan 0.000 0.469 158 A N 0.795 123.659 122.820 0.073 0.000 1.898 158 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 158 A C 2.305 179.866 177.584 -0.040 0.000 1.181 158 A CA 1.763 53.862 52.037 0.103 0.000 0.620 158 A CB -0.852 18.346 19.000 0.332 0.000 0.819 158 A HN 1.043 nan 8.150 nan 0.000 0.442 159 A N -1.582 121.123 122.820 -0.191 0.000 2.278 159 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 159 A C 0.478 177.530 177.584 -0.886 0.000 1.213 159 A CA 0.035 51.788 52.037 -0.473 0.000 0.840 159 A CB -0.220 18.457 19.000 -0.539 0.000 0.866 159 A HN 0.543 nan 8.150 nan 0.000 0.489 160 H N -0.297 118.632 119.070 -0.235 0.000 2.514 160 H HA 0.215 4.771 4.556 -0.000 0.000 0.226 160 H C -3.028 172.232 175.328 -0.114 0.000 1.421 160 H CA -1.914 53.995 56.048 -0.232 0.000 1.394 160 H CB -0.058 29.431 29.762 -0.455 0.000 1.701 160 H HN 0.170 nan 8.280 nan 0.000 0.515 161 P HA 0.046 nan 4.420 nan 0.000 0.264 161 P C 1.200 178.516 177.300 0.027 0.000 1.183 161 P CA 1.528 64.632 63.100 0.007 0.000 0.763 161 P CB 0.712 32.408 31.700 -0.007 0.000 0.807 162 G N 1.689 110.506 108.800 0.028 0.000 2.213 162 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 162 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 162 G C -0.099 174.824 174.900 0.039 0.000 0.992 162 G CA -0.362 44.757 45.100 0.031 0.000 0.632 162 G HN 0.549 nan 8.290 nan 0.000 0.511 163 E N -0.086 120.145 120.200 0.053 0.000 2.212 163 E HA 0.609 4.959 4.350 -0.000 0.000 0.268 163 E C -0.076 176.545 176.600 0.036 0.000 0.902 163 E CA -0.566 55.870 56.400 0.060 0.000 0.779 163 E CB 2.921 32.694 29.700 0.122 0.000 1.172 163 E HN 0.741 nan 8.360 nan 0.000 0.409 164 V N -1.360 118.551 119.914 -0.004 0.000 2.864 164 V HA 0.559 4.678 4.120 -0.000 0.000 0.314 164 V C -0.483 175.525 176.094 -0.143 0.000 1.073 164 V CA -0.973 61.299 62.300 -0.046 0.000 0.956 164 V CB 1.529 33.340 31.823 -0.020 0.000 1.023 164 V HN 0.775 nan 8.190 nan 0.000 0.435 165 C N 4.684 123.845 119.300 -0.232 0.000 2.285 165 C HA 0.679 5.139 4.460 -0.000 0.000 0.335 165 C C -1.640 173.292 174.990 -0.098 0.000 1.267 165 C CA -0.403 58.371 59.018 -0.407 0.000 1.762 165 C CB 0.136 27.485 27.740 -0.651 0.000 2.365 165 C HN 0.868 nan 8.230 nan 0.000 0.527 166 P HA 0.341 nan 4.420 nan 0.000 0.275 166 P C -0.392 176.981 177.300 0.122 0.000 1.266 166 P CA -0.262 62.887 63.100 0.082 0.000 0.793 166 P CB 0.434 32.196 31.700 0.104 0.000 1.074 167 A N 0.760 123.630 122.820 0.084 0.000 2.561 167 A HA 0.063 4.383 4.320 -0.000 0.000 0.234 167 A C 0.633 178.271 177.584 0.091 0.000 1.055 167 A CA 0.525 52.608 52.037 0.077 0.000 0.756 167 A CB -0.867 18.162 19.000 0.049 0.000 0.986 167 A HN 0.672 nan 8.150 nan 0.000 0.505 168 K N -0.666 119.784 120.400 0.083 0.000 3.529 168 K HA -0.217 4.103 4.320 -0.000 0.000 0.313 168 K C -0.168 176.470 176.600 0.065 0.000 1.316 168 K CA 1.321 57.642 56.287 0.055 0.000 0.988 168 K CB -2.028 30.482 32.500 0.017 0.000 1.252 168 K HN 0.769 nan 8.250 nan 0.000 0.438 169 W N 2.791 124.061 121.300 -0.050 0.000 2.484 169 W HA -0.052 4.608 4.660 -0.000 0.000 0.337 169 W C 0.146 176.614 176.519 -0.086 0.000 1.214 169 W CA 1.114 58.411 57.345 -0.080 0.000 1.296 169 W CB 0.415 29.817 29.460 -0.098 0.000 1.174 169 W HN -0.016 nan 8.180 nan 0.000 0.564 170 K N 4.448 124.208 120.400 -1.066 0.000 2.508 170 K HA 0.170 4.490 4.320 -0.000 0.000 0.260 170 K C -0.807 174.767 176.600 -1.711 0.000 0.949 170 K CA -1.187 54.491 56.287 -1.016 0.000 0.834 170 K CB 1.990 34.194 32.500 -0.495 0.000 1.365 170 K HN 0.381 nan 8.250 nan 0.000 0.437 171 E N 0.082 119.559 120.200 -1.205 0.000 2.568 171 E HA -0.054 4.296 4.350 -0.000 0.000 0.262 171 E C 0.872 177.142 176.600 -0.551 0.000 0.961 171 E CA 1.494 57.421 56.400 -0.788 0.000 0.945 171 E CB 0.114 29.652 29.700 -0.270 0.000 0.924 171 E HN 0.866 nan 8.360 nan 0.000 0.467 172 G N 2.626 111.211 108.800 -0.358 0.000 2.241 172 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 172 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 172 G C 0.158 174.923 174.900 -0.225 0.000 0.998 172 G CA 0.142 45.112 45.100 -0.216 0.000 0.621 172 G HN 0.543 nan 8.290 nan 0.000 0.519 173 E N 0.619 120.576 120.200 -0.404 0.000 2.345 173 E HA 0.601 4.951 4.350 -0.000 0.000 0.259 173 E C 0.761 177.341 176.600 -0.034 0.000 1.117 173 E CA -0.176 56.057 56.400 -0.278 0.000 0.913 173 E CB 1.010 30.442 29.700 -0.448 0.000 1.057 173 E HN 0.661 nan 8.360 nan 0.000 0.432 174 A N 1.591 124.426 122.820 0.026 0.000 2.488 174 A HA 0.201 4.521 4.320 -0.000 0.000 0.249 174 A C 0.337 178.031 177.584 0.184 0.000 1.083 174 A CA -0.113 51.978 52.037 0.090 0.000 0.768 174 A CB -0.128 18.901 19.000 0.049 0.000 1.017 174 A HN 0.583 nan 8.150 nan 0.000 0.496 175 T N 0.619 115.255 114.554 0.136 0.000 2.923 175 T HA 0.728 5.078 4.350 -0.000 0.000 0.281 175 T C -0.137 174.586 174.700 0.039 0.000 0.995 175 T CA -0.777 61.354 62.100 0.052 0.000 0.985 175 T CB 0.709 69.554 68.868 -0.038 0.000 1.114 175 T HN 0.434 nan 8.240 nan 0.000 0.548 176 L N 0.564 121.794 121.223 0.011 0.000 2.334 176 L HA 0.717 5.057 4.340 -0.000 0.000 0.273 176 L C -0.145 176.739 176.870 0.022 0.000 1.013 176 L CA -1.444 53.408 54.840 0.020 0.000 0.816 176 L CB 1.953 44.022 42.059 0.015 0.000 1.278 176 L HN 0.965 nan 8.230 nan 0.000 0.431 177 A N 3.143 125.978 122.820 0.026 0.000 2.431 177 A HA 0.656 4.976 4.320 -0.000 0.000 0.318 177 A C -2.478 175.119 177.584 0.021 0.000 1.330 177 A CA -1.377 50.676 52.037 0.027 0.000 0.804 177 A CB 0.081 19.099 19.000 0.031 0.000 1.135 177 A HN 0.398 nan 8.150 nan 0.000 0.483 178 P HA 0.173 nan 4.420 nan 0.000 0.261 178 P C 0.157 177.467 177.300 0.015 0.000 1.183 178 P CA 0.789 63.899 63.100 0.016 0.000 0.761 178 P CB 0.700 32.409 31.700 0.015 0.000 0.785 179 S N 1.906 117.615 115.700 0.014 0.000 2.656 179 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 179 S C 0.386 174.993 174.600 0.011 0.000 1.168 179 S CA -0.890 57.318 58.200 0.013 0.000 0.817 179 S CB 0.747 63.955 63.200 0.013 0.000 1.146 179 S HN 0.308 nan 8.310 nan 0.000 0.475 180 L N 0.349 121.578 121.223 0.010 0.000 2.291 180 L HA 0.125 4.465 4.340 -0.000 0.000 0.214 180 L C 1.751 178.626 176.870 0.009 0.000 1.120 180 L CA 1.792 56.638 54.840 0.009 0.000 0.799 180 L CB -0.318 41.746 42.059 0.008 0.000 0.925 180 L HN 0.893 nan 8.230 nan 0.000 0.446 181 D N -0.236 120.169 120.400 0.010 0.000 2.194 181 D HA -0.141 4.499 4.640 -0.000 0.000 0.204 181 D C 2.025 178.331 176.300 0.010 0.000 0.964 181 D CA 0.889 54.894 54.000 0.009 0.000 0.846 181 D CB 0.041 40.846 40.800 0.010 0.000 0.962 181 D HN 0.370 nan 8.370 nan 0.000 0.490 182 L N 0.457 121.687 121.223 0.011 0.000 2.610 182 L HA 0.082 4.422 4.340 -0.000 0.000 0.232 182 L C -0.055 176.822 176.870 0.011 0.000 1.149 182 L CA -0.020 54.827 54.840 0.012 0.000 0.872 182 L CB 0.316 42.383 42.059 0.014 0.000 0.992 182 L HN -0.166 nan 8.230 nan 0.000 0.447 183 V N 0.869 120.789 119.914 0.010 0.000 2.421 183 V HA 0.257 4.377 4.120 -0.000 0.000 0.271 183 V C 1.261 177.360 176.094 0.009 0.000 1.031 183 V CA 0.776 63.082 62.300 0.010 0.000 1.032 183 V CB 0.095 31.924 31.823 0.009 0.000 1.009 183 V HN 0.597 nan 8.190 nan 0.000 0.477 184 G N 4.611 113.417 108.800 0.010 0.000 2.176 184 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 184 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 184 G C 0.748 175.653 174.900 0.009 0.000 0.979 184 G CA 0.346 45.451 45.100 0.009 0.000 0.641 184 G HN 0.639 nan 8.290 nan 0.000 0.530 185 K N -0.394 120.012 120.400 0.010 0.000 2.353 185 K HA 0.390 4.710 4.320 -0.000 0.000 0.195 185 K C 1.329 177.935 176.600 0.011 0.000 1.031 185 K CA -0.051 56.241 56.287 0.010 0.000 1.079 185 K CB 0.468 32.974 32.500 0.010 0.000 0.857 185 K HN 0.494 nan 8.250 nan 0.000 0.535 186 I N 0.000 120.577 120.570 0.012 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.308 61.300 0.013 0.000 1.566 186 I CB 0.000 38.009 38.000 0.015 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494