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 2r56_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LSASVGDRVT ITcRASQGIS SRLAWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTE FTLTISSLQP EDFATYYcQQ YHSYPWTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.338 176.300 0.063 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 I N 1.146 121.758 120.570 0.069 0.000 2.395 2 I HA 0.351 4.521 4.170 0.001 0.000 0.289 2 I C -0.095 176.054 176.117 0.054 0.000 1.023 2 I CA -0.774 60.560 61.300 0.057 0.000 1.350 2 I CB 1.103 39.135 38.000 0.052 0.000 1.409 2 I HN 0.029 nan 8.210 nan 0.000 0.507 3 V N 7.161 127.104 119.914 0.049 0.000 2.394 3 V HA 0.351 4.471 4.120 0.001 0.000 0.282 3 V C 0.234 176.358 176.094 0.049 0.000 1.031 3 V CA -0.621 61.712 62.300 0.055 0.000 0.881 3 V CB 1.395 33.252 31.823 0.055 0.000 0.982 3 V HN 0.559 nan 8.190 nan 0.000 0.451 4 M N 3.874 123.506 119.600 0.054 0.000 2.180 4 M HA 0.421 4.902 4.480 0.001 0.000 0.350 4 M C -0.111 176.234 176.300 0.074 0.000 1.125 4 M CA -0.212 55.114 55.300 0.043 0.000 1.031 4 M CB 1.077 33.683 32.600 0.011 0.000 1.623 4 M HN 0.561 nan 8.290 nan 0.000 0.451 5 T N 3.161 117.761 114.554 0.077 0.000 2.842 5 T HA 0.425 4.776 4.350 0.001 0.000 0.308 5 T C 0.080 174.846 174.700 0.110 0.000 1.041 5 T CA -0.574 61.580 62.100 0.090 0.000 0.964 5 T CB 1.247 70.162 68.868 0.078 0.000 0.972 5 T HN 0.518 nan 8.240 nan 0.000 0.460 6 Q N 1.610 121.486 119.800 0.126 0.000 2.260 6 Q HA 0.651 4.992 4.340 0.001 0.000 0.238 6 Q C -0.382 175.700 176.000 0.137 0.000 0.948 6 Q CA -0.432 55.469 55.803 0.163 0.000 0.895 6 Q CB 1.127 29.975 28.738 0.184 0.000 1.218 6 Q HN 0.638 nan 8.270 nan 0.000 0.470 7 S N 1.590 117.379 115.700 0.148 0.000 2.563 7 S HA 0.478 4.949 4.470 0.001 0.000 0.279 7 S C -2.775 171.882 174.600 0.095 0.000 1.155 7 S CA -1.140 57.123 58.200 0.105 0.000 0.928 7 S CB 1.382 64.635 63.200 0.089 0.000 1.107 7 S HN 0.416 nan 8.310 nan 0.000 0.462 8 P HA 0.326 nan 4.420 nan 0.000 0.279 8 P C 0.417 177.762 177.300 0.074 0.000 1.276 8 P CA -0.519 62.620 63.100 0.065 0.000 0.801 8 P CB 0.806 32.536 31.700 0.050 0.000 1.127 9 S N -1.100 114.640 115.700 0.067 0.000 2.436 9 S HA 0.038 4.509 4.470 0.001 0.000 0.228 9 S C 0.959 175.600 174.600 0.068 0.000 1.014 9 S CA 0.439 58.678 58.200 0.066 0.000 0.950 9 S CB -0.644 62.593 63.200 0.061 0.000 0.784 9 S HN 0.750 nan 8.310 nan 0.000 0.504 10 S N -0.082 115.661 115.700 0.071 0.000 2.533 10 S HA 0.746 5.217 4.470 0.001 0.000 0.271 10 S C -1.387 173.261 174.600 0.080 0.000 1.143 10 S CA -0.912 57.340 58.200 0.085 0.000 0.891 10 S CB 1.870 65.121 63.200 0.085 0.000 1.105 10 S HN 0.329 nan 8.310 nan 0.000 0.468 11 L N 1.372 122.653 121.223 0.096 0.000 2.434 11 L HA 0.850 5.191 4.340 0.001 0.000 0.260 11 L C -1.206 175.726 176.870 0.103 0.000 0.983 11 L CA 0.009 54.897 54.840 0.079 0.000 0.820 11 L CB 2.420 44.511 42.059 0.053 0.000 1.361 11 L HN 0.851 nan 8.230 nan 0.000 0.410 12 S N 2.528 118.281 115.700 0.088 0.000 2.659 12 S HA 0.931 5.401 4.470 0.001 0.000 0.312 12 S C -0.871 173.774 174.600 0.076 0.000 1.114 12 S CA -0.247 58.017 58.200 0.108 0.000 1.063 12 S CB 1.492 64.770 63.200 0.130 0.000 0.996 12 S HN 0.875 nan 8.310 nan 0.000 0.478 13 A N 2.444 125.302 122.820 0.064 0.000 2.469 13 A HA 0.859 5.180 4.320 0.001 0.000 0.299 13 A C -0.334 177.259 177.584 0.015 0.000 1.098 13 A CA -0.756 51.298 52.037 0.028 0.000 0.737 13 A CB 1.308 20.311 19.000 0.004 0.000 1.312 13 A HN 0.597 nan 8.150 nan 0.000 0.414 14 S N 0.197 115.895 115.700 -0.004 0.000 2.545 14 S HA 0.348 4.819 4.470 0.001 0.000 0.275 14 S C 0.375 174.957 174.600 -0.031 0.000 1.299 14 S CA -0.370 57.816 58.200 -0.023 0.000 1.048 14 S CB 1.405 64.591 63.200 -0.024 0.000 0.938 14 S HN 1.542 nan 8.310 nan 0.000 0.496 15 V N 3.980 123.870 119.914 -0.039 0.000 2.506 15 V HA 0.408 4.529 4.120 0.001 0.000 0.296 15 V C 1.101 177.171 176.094 -0.040 0.000 1.004 15 V CA 1.901 64.179 62.300 -0.037 0.000 1.150 15 V CB -0.428 31.372 31.823 -0.039 0.000 0.911 15 V HN 1.230 nan 8.190 nan 0.000 0.476 16 G N 4.834 113.605 108.800 -0.047 0.000 2.796 16 G HA2 -0.178 3.783 3.960 0.001 0.000 0.198 16 G HA3 -0.178 3.783 3.960 0.001 0.000 0.198 16 G C -0.170 174.695 174.900 -0.057 0.000 1.062 16 G CA 0.106 45.176 45.100 -0.050 0.000 0.752 16 G HN 1.195 nan 8.290 nan 0.000 0.487 17 D N 0.994 121.362 120.400 -0.053 0.000 2.360 17 D HA 0.488 5.129 4.640 0.001 0.000 0.242 17 D C 0.750 177.003 176.300 -0.078 0.000 1.184 17 D CA -0.248 53.718 54.000 -0.056 0.000 0.930 17 D CB 0.322 41.097 40.800 -0.042 0.000 1.161 17 D HN 0.827 nan 8.370 nan 0.000 0.447 18 R N -0.275 120.176 120.500 -0.081 0.000 2.297 18 R HA 0.518 4.859 4.340 0.001 0.000 0.308 18 R C -0.448 175.788 176.300 -0.106 0.000 1.029 18 R CA -1.049 54.986 56.100 -0.107 0.000 0.929 18 R CB 0.950 31.190 30.300 -0.099 0.000 1.046 18 R HN 0.432 nan 8.270 nan 0.000 0.461 19 V N -0.109 119.721 119.914 -0.140 0.000 2.769 19 V HA 0.706 4.827 4.120 0.001 0.000 0.312 19 V C -0.616 175.379 176.094 -0.164 0.000 1.058 19 V CA -0.498 61.721 62.300 -0.136 0.000 0.952 19 V CB 2.034 33.769 31.823 -0.146 0.000 1.019 19 V HN 0.873 nan 8.190 nan 0.000 0.445 20 T N 5.205 119.676 114.554 -0.137 0.000 2.928 20 T HA 0.661 5.012 4.350 0.001 0.000 0.296 20 T C -0.619 174.008 174.700 -0.122 0.000 1.000 20 T CA -0.120 61.894 62.100 -0.144 0.000 0.989 20 T CB 1.059 69.870 68.868 -0.095 0.000 1.005 20 T HN 0.705 nan 8.240 nan 0.000 0.442 21 I N 2.599 123.065 120.570 -0.173 0.000 2.474 21 I HA 0.461 4.632 4.170 0.001 0.000 0.294 21 I C 0.282 176.415 176.117 0.028 0.000 1.005 21 I CA -0.773 60.480 61.300 -0.079 0.000 1.113 21 I CB 2.196 40.127 38.000 -0.116 0.000 1.289 21 I HN 0.487 nan 8.210 nan 0.000 0.436 22 T N 3.603 118.246 114.554 0.150 0.000 2.929 22 T HA 0.440 4.791 4.350 0.001 0.000 0.284 22 T C -0.863 174.051 174.700 0.357 0.000 1.014 22 T CA -0.535 61.707 62.100 0.236 0.000 1.051 22 T CB 1.810 70.762 68.868 0.139 0.000 1.028 22 T HN 0.702 nan 8.240 nan 0.000 0.485 23 c N 2.837 121.666 118.600 0.381 0.000 2.642 23 c HA 0.684 5.255 4.570 0.001 0.000 0.344 23 c C -1.070 173.163 174.090 0.239 0.000 1.110 23 c CA -0.679 55.817 56.329 0.279 0.000 1.298 23 c CB 0.184 42.800 42.510 0.176 0.000 1.827 23 c HN 0.981 nan 8.230 nan 0.000 0.467 24 R N 3.716 124.311 120.500 0.159 0.000 2.599 24 R HA 0.772 5.112 4.340 0.001 0.000 0.295 24 R C -0.362 176.001 176.300 0.105 0.000 0.963 24 R CA -0.292 55.893 56.100 0.141 0.000 0.883 24 R CB 2.031 32.387 30.300 0.093 0.000 1.171 24 R HN 0.863 nan 8.270 nan 0.000 0.450 25 A N 0.828 123.716 122.820 0.113 0.000 2.303 25 A HA 0.245 4.566 4.320 0.001 0.000 0.317 25 A C 1.055 178.667 177.584 0.047 0.000 1.149 25 A CA -0.456 51.619 52.037 0.064 0.000 0.822 25 A CB 1.107 20.144 19.000 0.061 0.000 1.131 25 A HN 0.871 nan 8.150 nan 0.000 0.493 26 S N 0.495 116.217 115.700 0.037 0.000 2.547 26 S HA 0.035 4.505 4.470 0.001 0.000 0.235 26 S C 0.495 175.110 174.600 0.026 0.000 0.980 26 S CA 1.112 59.332 58.200 0.034 0.000 0.941 26 S CB -0.579 62.643 63.200 0.037 0.000 0.763 26 S HN 1.095 nan 8.310 nan 0.000 0.532 27 Q N -1.578 118.233 119.800 0.019 0.000 2.702 27 Q HA 0.544 4.884 4.340 0.001 0.000 0.289 27 Q C -0.295 175.689 176.000 -0.028 0.000 0.923 27 Q CA -0.832 54.972 55.803 0.002 0.000 0.787 27 Q CB 0.349 29.094 28.738 0.012 0.000 1.476 27 Q HN 0.126 nan 8.270 nan 0.000 0.402 28 G N 1.372 110.138 108.800 -0.055 0.000 2.225 28 G HA2 0.346 4.307 3.960 0.001 0.000 0.245 28 G HA3 0.346 4.307 3.960 0.001 0.000 0.245 28 G C 0.440 175.166 174.900 -0.290 0.000 1.249 28 G CA 0.011 45.045 45.100 -0.110 0.000 0.919 28 G HN 0.802 nan 8.290 nan 0.000 0.486 29 I N 0.450 120.853 120.570 -0.278 0.000 3.833 29 I HA 0.416 4.586 4.170 0.001 0.000 0.328 29 I C 0.761 176.630 176.117 -0.413 0.000 1.554 29 I CA -0.006 60.962 61.300 -0.552 0.000 1.116 29 I CB -0.060 37.774 38.000 -0.276 0.000 1.182 29 I HN 0.724 nan 8.210 nan 0.000 0.459 30 S N 2.766 118.321 115.700 -0.242 0.000 3.973 30 S HA -0.276 4.195 4.470 0.001 0.000 0.627 30 S C 0.847 175.493 174.600 0.076 0.000 2.126 30 S CA 1.678 59.834 58.200 -0.074 0.000 4.069 30 S CB -1.644 61.525 63.200 -0.053 0.000 0.220 30 S HN 1.213 nan 8.310 nan 0.000 0.739 31 S N 0.474 116.183 115.700 0.015 0.000 2.754 31 S HA 0.465 4.936 4.470 0.001 0.000 0.247 31 S C 0.150 174.635 174.600 -0.191 0.000 1.031 31 S CA -0.421 57.820 58.200 0.069 0.000 1.014 31 S CB 0.070 63.318 63.200 0.080 0.000 0.918 31 S HN 0.651 nan 8.310 nan 0.000 0.519 32 R N 1.576 121.823 120.500 -0.421 0.000 3.701 32 R HA 0.474 4.815 4.340 0.001 0.000 0.210 32 R C -1.003 174.632 176.300 -1.107 0.000 1.598 32 R CA -0.086 55.419 56.100 -0.990 0.000 1.427 32 R CB -0.076 29.511 30.300 -1.189 0.000 1.339 32 R HN 0.405 nan 8.270 nan 0.000 0.720 33 L N 0.486 121.277 121.223 -0.720 0.000 2.408 33 L HA 0.721 5.061 4.340 0.001 0.000 0.268 33 L C -1.294 175.368 176.870 -0.347 0.000 0.986 33 L CA -0.483 53.948 54.840 -0.682 0.000 0.820 33 L CB 1.914 43.259 42.059 -1.191 0.000 1.303 33 L HN 0.381 nan 8.230 nan 0.000 0.411 34 A N 3.274 125.874 122.820 -0.366 0.000 2.413 34 A HA 0.784 5.105 4.320 0.001 0.000 0.307 34 A C -2.214 175.023 177.584 -0.577 0.000 1.087 34 A CA -0.434 51.398 52.037 -0.342 0.000 0.750 34 A CB 0.976 19.774 19.000 -0.337 0.000 1.296 34 A HN 0.728 nan 8.150 nan 0.000 0.423 35 W N 0.640 121.757 121.300 -0.306 0.000 2.532 35 W HA 0.638 5.299 4.660 0.002 0.000 0.321 35 W C -1.172 175.199 176.519 -0.248 0.000 1.037 35 W CA 0.026 57.287 57.345 -0.139 0.000 1.220 35 W CB 1.392 30.852 29.460 -0.000 0.000 1.361 35 W HN 0.609 nan 8.180 nan 0.000 0.468 36 Y N 1.353 121.885 120.300 0.386 0.000 2.487 36 Y HA 0.408 4.959 4.550 0.001 0.000 0.337 36 Y C 0.073 176.080 175.900 0.178 0.000 1.076 36 Y CA -1.296 56.949 58.100 0.242 0.000 1.115 36 Y CB 1.929 40.524 38.460 0.225 0.000 1.235 36 Y HN 0.299 nan 8.280 nan 0.000 0.468 37 Q N 2.616 122.514 119.800 0.163 0.000 2.331 37 Q HA 0.382 4.723 4.340 0.001 0.000 0.267 37 Q C -1.576 174.364 176.000 -0.101 0.000 1.006 37 Q CA -0.799 54.905 55.803 -0.165 0.000 0.818 37 Q CB 1.715 30.286 28.738 -0.278 0.000 1.276 37 Q HN 0.783 nan 8.270 nan 0.000 0.450 38 Q N 3.652 123.363 119.800 -0.149 0.000 2.304 38 Q HA 0.400 4.741 4.340 0.001 0.000 0.270 38 Q C -1.578 174.321 176.000 -0.168 0.000 1.035 38 Q CA -0.554 55.198 55.803 -0.086 0.000 0.781 38 Q CB 1.672 30.432 28.738 0.037 0.000 1.261 38 Q HN 0.562 nan 8.270 nan 0.000 0.444 39 K N 3.542 123.847 120.400 -0.159 0.000 2.156 39 K HA 0.517 4.838 4.320 0.001 0.000 0.250 39 K C -2.577 173.957 176.600 -0.111 0.000 0.955 39 K CA -2.102 54.066 56.287 -0.199 0.000 0.855 39 K CB 1.384 33.779 32.500 -0.175 0.000 1.101 39 K HN 0.409 nan 8.250 nan 0.000 0.434 40 P HA -0.120 nan 4.420 nan 0.000 0.259 40 P C 0.441 177.732 177.300 -0.014 0.000 1.163 40 P CA 1.193 64.282 63.100 -0.019 0.000 0.760 40 P CB 0.188 31.909 31.700 0.034 0.000 0.762 41 G N 2.201 110.992 108.800 -0.015 0.000 2.200 41 G HA2 -0.310 3.651 3.960 0.001 0.000 0.267 41 G HA3 -0.310 3.651 3.960 0.001 0.000 0.267 41 G C 0.056 174.941 174.900 -0.025 0.000 0.993 41 G CA 0.361 45.451 45.100 -0.017 0.000 0.701 41 G HN 0.534 nan 8.290 nan 0.000 0.524 42 K N -0.264 120.114 120.400 -0.037 0.000 2.221 42 K HA 0.753 5.073 4.320 0.001 0.000 0.243 42 K C 0.363 176.933 176.600 -0.050 0.000 0.968 42 K CA -0.363 55.900 56.287 -0.040 0.000 0.846 42 K CB 1.756 34.231 32.500 -0.041 0.000 1.141 42 K HN 0.409 nan 8.250 nan 0.000 0.434 43 A N 2.700 125.493 122.820 -0.046 0.000 2.454 43 A HA 0.282 4.602 4.320 0.001 0.000 0.260 43 A C -2.198 175.355 177.584 -0.051 0.000 1.106 43 A CA -1.088 50.918 52.037 -0.052 0.000 0.780 43 A CB -0.618 18.358 19.000 -0.041 0.000 1.044 43 A HN 0.382 nan 8.150 nan 0.000 0.498 44 P HA 0.116 nan 4.420 nan 0.000 0.266 44 P C -0.478 176.832 177.300 0.016 0.000 1.193 44 P CA 0.388 63.464 63.100 -0.041 0.000 0.770 44 P CB 0.405 32.037 31.700 -0.113 0.000 0.836 45 K N 1.808 122.247 120.400 0.066 0.000 2.270 45 K HA 0.413 4.734 4.320 0.001 0.000 0.255 45 K C -0.748 175.969 176.600 0.195 0.000 0.936 45 K CA -0.963 55.373 56.287 0.081 0.000 0.809 45 K CB 1.559 34.057 32.500 -0.004 0.000 1.131 45 K HN 0.377 nan 8.250 nan 0.000 0.427 46 L N 6.058 127.394 121.223 0.189 0.000 2.313 46 L HA 0.158 4.498 4.340 0.001 0.000 0.282 46 L C 0.162 177.032 176.870 0.000 0.000 1.092 46 L CA 0.254 55.159 54.840 0.108 0.000 0.831 46 L CB 0.370 42.486 42.059 0.094 0.000 1.159 46 L HN 0.810 nan 8.230 nan 0.000 0.442 47 L N 5.732 126.930 121.223 -0.040 0.000 2.262 47 L HA 0.245 4.586 4.340 0.001 0.000 0.197 47 L C 0.200 177.095 176.870 0.041 0.000 1.073 47 L CA 0.377 55.186 54.840 -0.053 0.000 0.800 47 L CB 0.271 42.252 42.059 -0.130 0.000 0.987 47 L HN 0.473 nan 8.230 nan 0.000 0.470 48 I N -0.723 119.906 120.570 0.098 0.000 2.730 48 I HA 0.341 4.511 4.170 0.001 0.000 0.298 48 I C -1.020 175.189 176.117 0.153 0.000 1.089 48 I CA -0.705 60.681 61.300 0.143 0.000 1.041 48 I CB 1.881 40.032 38.000 0.253 0.000 1.235 48 I HN 0.027 nan 8.210 nan 0.000 0.423 49 Y N 1.653 121.953 120.300 -0.000 0.000 2.644 49 Y HA 0.757 5.307 4.550 0.001 0.000 0.338 49 Y C 0.484 176.415 175.900 0.050 0.000 1.119 49 Y CA -1.444 56.645 58.100 -0.019 0.000 1.060 49 Y CB 0.909 39.322 38.460 -0.078 0.000 1.294 49 Y HN 0.750 nan 8.280 nan 0.000 0.472 50 A N 0.519 123.455 122.820 0.193 0.000 2.799 50 A HA 0.046 4.367 4.320 0.001 0.000 0.287 50 A C 1.683 179.252 177.584 -0.024 0.000 1.484 50 A CA 2.590 54.662 52.037 0.059 0.000 0.813 50 A CB -2.248 16.749 19.000 -0.005 0.000 1.009 50 A HN 2.813 nan 8.150 nan 0.000 0.545 51 A N -3.325 119.484 122.820 -0.018 0.000 2.617 51 A HA -0.259 4.061 4.320 0.001 0.000 0.236 51 A C 2.196 179.865 177.584 0.141 0.000 0.514 51 A CA 2.856 54.950 52.037 0.094 0.000 1.126 51 A CB -2.245 16.895 19.000 0.232 0.000 1.393 51 A HN 2.481 nan 8.150 nan 0.000 0.693 52 S N -1.932 113.779 115.700 0.018 0.000 2.787 52 S HA 0.521 4.992 4.470 0.001 0.000 0.255 52 S C 0.266 174.794 174.600 -0.121 0.000 1.051 52 S CA 0.858 59.053 58.200 -0.008 0.000 1.124 52 S CB 0.188 63.394 63.200 0.010 0.000 1.104 52 S HN 0.985 nan 8.310 nan 0.000 0.623 53 S N 2.738 118.250 115.700 -0.314 0.000 2.505 53 S HA 0.473 4.944 4.470 0.001 0.000 0.276 53 S C -0.491 173.862 174.600 -0.411 0.000 1.274 53 S CA -0.451 57.444 58.200 -0.510 0.000 1.053 53 S CB 0.844 63.397 63.200 -1.079 0.000 0.919 53 S HN 0.504 nan 8.310 nan 0.000 0.490 54 L N 4.742 125.871 121.223 -0.158 0.000 2.261 54 L HA 0.371 4.712 4.340 0.001 0.000 0.289 54 L C 0.123 177.057 176.870 0.106 0.000 1.059 54 L CA -0.367 54.470 54.840 -0.005 0.000 0.816 54 L CB 0.797 42.870 42.059 0.023 0.000 1.191 54 L HN 0.612 nan 8.230 nan 0.000 0.431 55 Q N 3.419 123.336 119.800 0.195 0.000 2.333 55 Q HA 0.049 4.390 4.340 0.001 0.000 0.299 55 Q C 0.079 176.147 176.000 0.112 0.000 1.067 55 Q CA 0.865 56.798 55.803 0.218 0.000 0.943 55 Q CB 0.556 29.374 28.738 0.134 0.000 1.233 55 Q HN 0.782 nan 8.270 nan 0.000 0.401 56 S N 2.768 118.525 115.700 0.095 0.000 2.568 56 S HA 0.396 4.867 4.470 0.001 0.000 0.282 56 S C 0.889 175.515 174.600 0.043 0.000 1.338 56 S CA 0.749 58.985 58.200 0.061 0.000 1.045 56 S CB -0.268 62.959 63.200 0.046 0.000 0.873 56 S HN 1.516 nan 8.310 nan 0.000 0.516 57 G N 2.047 110.872 108.800 0.041 0.000 2.159 57 G HA2 -0.198 3.762 3.960 0.001 0.000 0.256 57 G HA3 -0.198 3.762 3.960 0.001 0.000 0.256 57 G C -0.048 174.875 174.900 0.039 0.000 0.977 57 G CA 0.166 45.287 45.100 0.035 0.000 0.652 57 G HN 1.065 nan 8.290 nan 0.000 0.531 58 V N 2.769 122.711 119.914 0.046 0.000 2.417 58 V HA 0.533 4.654 4.120 0.001 0.000 0.291 58 V C -1.279 174.887 176.094 0.120 0.000 1.024 58 V CA -1.586 60.746 62.300 0.052 0.000 0.861 58 V CB 1.813 33.632 31.823 -0.007 0.000 0.985 58 V HN 0.241 nan 8.190 nan 0.000 0.436 59 P HA 0.058 nan 4.420 nan 0.000 0.265 59 P C 0.666 178.086 177.300 0.200 0.000 1.187 59 P CA 0.167 63.383 63.100 0.194 0.000 0.766 59 P CB 0.729 32.566 31.700 0.229 0.000 0.820 60 S N 2.079 117.842 115.700 0.106 0.000 2.500 60 S HA -0.144 4.327 4.470 0.001 0.000 0.239 60 S C 1.658 176.285 174.600 0.046 0.000 0.989 60 S CA 0.935 59.179 58.200 0.073 0.000 0.951 60 S CB -0.540 62.682 63.200 0.036 0.000 0.759 60 S HN 0.625 nan 8.310 nan 0.000 0.523 61 R N 0.265 120.771 120.500 0.009 0.000 2.237 61 R HA 0.064 4.405 4.340 0.001 0.000 0.219 61 R C -0.206 175.980 176.300 -0.191 0.000 1.080 61 R CA 0.590 56.619 56.100 -0.119 0.000 0.995 61 R CB -0.468 29.708 30.300 -0.205 0.000 0.875 61 R HN 0.244 nan 8.270 nan 0.000 0.462 62 F N 1.122 121.049 119.950 -0.037 0.000 2.404 62 F HA 0.339 4.867 4.527 0.001 0.000 0.345 62 F C 0.505 176.262 175.800 -0.071 0.000 1.110 62 F CA -0.169 57.794 58.000 -0.062 0.000 1.130 62 F CB 1.755 40.741 39.000 -0.023 0.000 1.129 62 F HN -0.017 nan 8.300 nan 0.000 0.500 63 S N 2.001 117.741 115.700 0.066 0.000 2.579 63 S HA 0.895 5.366 4.470 0.001 0.000 0.272 63 S C -0.817 173.751 174.600 -0.053 0.000 1.141 63 S CA -0.452 57.750 58.200 0.004 0.000 0.843 63 S CB 1.834 65.018 63.200 -0.026 0.000 1.122 63 S HN 0.955 nan 8.310 nan 0.000 0.468 64 G N 1.111 109.900 108.800 -0.018 0.000 2.719 64 G HA2 0.663 4.624 3.960 0.001 0.000 0.298 64 G HA3 0.663 4.624 3.960 0.001 0.000 0.298 64 G C -0.879 174.070 174.900 0.082 0.000 1.411 64 G CA -0.123 44.983 45.100 0.010 0.000 0.991 64 G HN 1.372 nan 8.290 nan 0.000 0.509 65 S N -0.213 115.564 115.700 0.128 0.000 2.705 65 S HA 0.994 5.465 4.470 0.001 0.000 0.280 65 S C 0.036 174.743 174.600 0.178 0.000 1.174 65 S CA -0.110 58.160 58.200 0.116 0.000 0.823 65 S CB 1.804 65.024 63.200 0.033 0.000 1.162 65 S HN 2.628 nan 8.310 nan 0.000 0.487 66 G N -0.489 108.332 108.800 0.035 0.000 2.355 66 G HA2 0.454 4.414 3.960 0.001 0.000 0.619 66 G HA3 0.454 4.414 3.960 0.001 0.000 0.619 66 G C -0.714 173.941 174.900 -0.408 0.000 1.337 66 G CA -0.021 44.935 45.100 -0.240 0.000 0.993 66 G HN 1.987 nan 8.290 nan 0.000 0.599 67 S N -1.255 113.896 115.700 -0.915 0.000 2.608 67 S HA 0.702 5.172 4.470 0.001 0.000 0.285 67 S C 1.053 175.316 174.600 -0.561 0.000 1.108 67 S CA 1.283 59.155 58.200 -0.546 0.000 0.858 67 S CB 0.840 63.918 63.200 -0.204 0.000 1.077 67 S HN 3.043 nan 8.310 nan 0.000 0.450 68 G N 3.205 111.871 108.800 -0.223 0.000 5.206 68 G HA2 -0.338 3.623 3.960 0.001 0.000 0.328 68 G HA3 -0.338 3.623 3.960 0.001 0.000 0.328 68 G C 0.920 175.781 174.900 -0.064 0.000 1.382 68 G CA 1.454 46.478 45.100 -0.126 0.000 0.994 68 G HN 1.500 nan 8.290 nan 0.000 0.800 69 T N 0.354 114.804 114.554 -0.174 0.000 2.989 69 T HA 0.351 4.702 4.350 0.001 0.000 0.250 69 T C 0.607 175.278 174.700 -0.049 0.000 0.981 69 T CA 0.877 62.961 62.100 -0.027 0.000 0.980 69 T CB 0.930 69.782 68.868 -0.026 0.000 1.133 69 T HN 0.605 nan 8.240 nan 0.000 0.489 70 E N 0.476 120.498 120.200 -0.297 0.000 2.166 70 E HA 0.548 4.898 4.350 0.001 0.000 0.275 70 E C -1.610 174.714 176.600 -0.459 0.000 0.941 70 E CA -0.541 55.749 56.400 -0.185 0.000 0.784 70 E CB 0.810 30.446 29.700 -0.107 0.000 1.115 70 E HN 0.123 nan 8.360 nan 0.000 0.399 71 F N 1.237 121.244 119.950 0.096 0.000 2.603 71 F HA 0.487 5.014 4.527 0.001 0.000 0.317 71 F C 0.161 176.136 175.800 0.291 0.000 1.066 71 F CA -0.736 57.370 58.000 0.177 0.000 0.941 71 F CB 2.583 41.691 39.000 0.181 0.000 1.291 71 F HN 0.267 nan 8.300 nan 0.000 0.472 72 T N 2.172 117.005 114.554 0.464 0.000 2.993 72 T HA 0.552 4.903 4.350 0.001 0.000 0.312 72 T C -2.152 172.491 174.700 -0.094 0.000 1.115 72 T CA -0.495 61.739 62.100 0.222 0.000 1.027 72 T CB 1.115 70.028 68.868 0.075 0.000 1.116 72 T HN 0.562 nan 8.240 nan 0.000 0.464 73 L N 4.721 125.573 121.223 -0.619 0.000 2.272 73 L HA 0.764 5.105 4.340 0.001 0.000 0.289 73 L C -0.320 176.261 176.870 -0.482 0.000 1.032 73 L CA 0.285 54.561 54.840 -0.941 0.000 0.810 73 L CB 1.453 42.409 42.059 -1.839 0.000 1.205 73 L HN 0.712 nan 8.230 nan 0.000 0.422 74 T N 6.541 120.912 114.554 -0.305 0.000 2.807 74 T HA 0.600 4.951 4.350 0.001 0.000 0.279 74 T C -0.210 174.349 174.700 -0.235 0.000 0.993 74 T CA -0.139 61.824 62.100 -0.228 0.000 0.970 74 T CB 0.989 69.764 68.868 -0.155 0.000 0.950 74 T HN 0.436 nan 8.240 nan 0.000 0.441 75 I N 2.703 123.096 120.570 -0.295 0.000 2.390 75 I HA 0.250 4.421 4.170 0.001 0.000 0.283 75 I C 1.046 176.963 176.117 -0.334 0.000 1.016 75 I CA -0.466 60.567 61.300 -0.446 0.000 1.151 75 I CB 1.553 39.244 38.000 -0.514 0.000 1.293 75 I HN 0.605 nan 8.210 nan 0.000 0.458 76 S N 3.101 118.620 115.700 -0.303 0.000 2.455 76 S HA -0.070 4.401 4.470 0.001 0.000 0.199 76 S C 0.959 175.450 174.600 -0.182 0.000 1.169 76 S CA 0.718 58.798 58.200 -0.200 0.000 1.503 76 S CB -0.023 63.084 63.200 -0.154 0.000 0.960 76 S HN 0.669 nan 8.310 nan 0.000 0.385 77 S N 2.609 118.209 115.700 -0.166 0.000 3.455 77 S HA 0.229 4.699 4.470 0.001 0.000 0.288 77 S C -0.233 174.283 174.600 -0.139 0.000 1.231 77 S CA -0.295 57.830 58.200 -0.125 0.000 1.031 77 S CB -0.713 62.433 63.200 -0.091 0.000 1.570 77 S HN 0.287 nan 8.310 nan 0.000 0.519 78 L N 4.050 125.191 121.223 -0.136 0.000 2.640 78 L HA -0.039 4.302 4.340 0.001 0.000 0.280 78 L C 0.379 177.213 176.870 -0.059 0.000 1.229 78 L CA 1.115 55.887 54.840 -0.113 0.000 0.919 78 L CB 0.284 42.294 42.059 -0.081 0.000 1.168 78 L HN 0.462 nan 8.230 nan 0.000 0.496 79 Q N 7.109 126.891 119.800 -0.029 0.000 2.241 79 Q HA 0.406 4.747 4.340 0.001 0.000 0.262 79 Q C -1.754 174.271 176.000 0.042 0.000 1.014 79 Q CA -1.800 54.007 55.803 0.007 0.000 0.885 79 Q CB 0.733 29.487 28.738 0.026 0.000 1.311 79 Q HN 0.429 nan 8.270 nan 0.000 0.461 80 P HA -0.154 nan 4.420 nan 0.000 0.222 80 P C -0.010 177.352 177.300 0.103 0.000 1.147 80 P CA 1.324 64.447 63.100 0.039 0.000 0.790 80 P CB 0.460 32.162 31.700 0.003 0.000 0.780 81 E N -1.122 119.149 120.200 0.118 0.000 2.463 81 E HA 0.046 4.397 4.350 0.001 0.000 0.193 81 E C 0.927 177.646 176.600 0.199 0.000 1.041 81 E CA 0.096 56.591 56.400 0.157 0.000 0.879 81 E CB -0.721 29.046 29.700 0.112 0.000 0.997 81 E HN 0.076 nan 8.360 nan 0.000 0.478 82 D N 0.481 121.015 120.400 0.223 0.000 2.349 82 D HA -0.013 4.628 4.640 0.001 0.000 0.224 82 D C -0.382 176.137 176.300 0.365 0.000 1.029 82 D CA 0.017 54.201 54.000 0.308 0.000 0.879 82 D CB -0.174 40.759 40.800 0.222 0.000 0.906 82 D HN 0.218 nan 8.370 nan 0.000 0.528 83 F N 1.708 121.757 119.950 0.165 0.000 2.543 83 F HA 0.373 4.901 4.527 0.002 0.000 0.375 83 F C 0.085 175.966 175.800 0.135 0.000 1.075 83 F CA -0.650 57.440 58.000 0.151 0.000 1.225 83 F CB 0.212 39.259 39.000 0.079 0.000 1.099 83 F HN -0.015 nan 8.300 nan 0.000 0.561 84 A N 3.514 126.115 122.820 -0.365 0.000 2.343 84 A HA 0.504 4.825 4.320 0.001 0.000 0.296 84 A C -1.016 176.415 177.584 -0.255 0.000 1.020 84 A CA -0.699 50.979 52.037 -0.598 0.000 0.579 84 A CB 0.133 18.818 19.000 -0.525 0.000 1.441 84 A HN 0.663 nan 8.150 nan 0.000 0.552 85 T N 1.068 115.438 114.554 -0.307 0.000 2.794 85 T HA 0.636 4.987 4.350 0.001 0.000 0.280 85 T C -1.352 173.158 174.700 -0.318 0.000 0.987 85 T CA 0.291 62.276 62.100 -0.193 0.000 0.993 85 T CB 0.299 69.055 68.868 -0.187 0.000 0.939 85 T HN 0.366 nan 8.240 nan 0.000 0.449 86 Y N 1.827 122.073 120.300 -0.090 0.000 2.360 86 Y HA 0.555 5.106 4.550 0.001 0.000 0.337 86 Y C -0.429 175.500 175.900 0.048 0.000 1.039 86 Y CA -1.007 57.154 58.100 0.101 0.000 1.109 86 Y CB 1.084 39.651 38.460 0.179 0.000 1.201 86 Y HN 0.585 nan 8.280 nan 0.000 0.458 87 Y N 1.366 121.943 120.300 0.462 0.000 2.462 87 Y HA 0.561 5.112 4.550 0.001 0.000 0.346 87 Y C -0.215 175.881 175.900 0.327 0.000 0.976 87 Y CA -1.303 57.036 58.100 0.398 0.000 1.044 87 Y CB 1.628 40.311 38.460 0.371 0.000 1.230 87 Y HN 0.735 nan 8.280 nan 0.000 0.455 88 c N 1.900 120.611 118.600 0.185 0.000 2.411 88 c HA 0.779 5.350 4.570 0.001 0.000 0.330 88 c C -0.712 173.260 174.090 -0.196 0.000 1.224 88 c CA -0.667 55.405 56.329 -0.428 0.000 1.770 88 c CB 1.227 43.058 42.510 -1.133 0.000 2.297 88 c HN 0.860 nan 8.230 nan 0.000 0.507 89 Q N 1.798 121.389 119.800 -0.348 0.000 2.372 89 Q HA 0.557 4.898 4.340 0.001 0.000 0.273 89 Q C -1.345 174.411 176.000 -0.406 0.000 1.078 89 Q CA -0.072 55.453 55.803 -0.463 0.000 0.806 89 Q CB 2.448 30.770 28.738 -0.693 0.000 1.332 89 Q HN 0.979 nan 8.270 nan 0.000 0.435 90 Q N 1.541 121.127 119.800 -0.357 0.000 2.301 90 Q HA 0.423 4.763 4.340 0.001 0.000 0.267 90 Q C -1.256 174.580 176.000 -0.273 0.000 1.035 90 Q CA -0.460 55.139 55.803 -0.340 0.000 0.856 90 Q CB 0.946 29.520 28.738 -0.273 0.000 1.337 90 Q HN 0.644 nan 8.270 nan 0.000 0.450 91 Y N -1.351 118.680 120.300 -0.449 0.000 2.658 91 Y HA 0.432 4.982 4.550 0.000 0.000 0.273 91 Y C 0.200 175.956 175.900 -0.240 0.000 0.992 91 Y CA -0.731 56.954 58.100 -0.692 0.000 1.105 91 Y CB -0.249 37.521 38.460 -1.151 0.000 1.188 91 Y HN 0.917 nan 8.280 nan 0.000 0.616 92 H N 1.310 120.242 119.070 -0.230 0.000 2.399 92 H HA 0.305 4.862 4.556 0.002 0.000 0.300 92 H C 0.424 175.733 175.328 -0.032 0.000 1.048 92 H CA 1.188 57.141 56.048 -0.157 0.000 1.370 92 H CB 0.532 30.197 29.762 -0.161 0.000 1.428 92 H HN 0.395 nan 8.280 nan 0.000 0.534 93 S N -1.493 114.210 115.700 0.005 0.000 2.627 93 S HA 0.378 4.848 4.470 0.001 0.000 0.283 93 S C -1.436 173.156 174.600 -0.014 0.000 1.127 93 S CA -1.011 57.157 58.200 -0.053 0.000 0.863 93 S CB 1.370 64.580 63.200 0.015 0.000 1.121 93 S HN 0.151 nan 8.310 nan 0.000 0.479 94 Y N 1.177 121.485 120.300 0.014 0.000 2.310 94 Y HA 0.558 5.108 4.550 0.000 0.000 0.326 94 Y C -2.099 173.773 175.900 -0.046 0.000 1.151 94 Y CA -1.552 56.466 58.100 -0.135 0.000 1.195 94 Y CB 0.347 38.646 38.460 -0.269 0.000 1.210 94 Y HN 0.512 nan 8.280 nan 0.000 0.483 95 P HA 0.055 nan 4.420 nan 0.000 0.278 95 P C -1.022 176.391 177.300 0.187 0.000 1.238 95 P CA -0.574 62.598 63.100 0.121 0.000 0.794 95 P CB 0.571 32.325 31.700 0.090 0.000 0.955 96 W N 1.462 122.816 121.300 0.089 0.000 2.216 96 W HA 0.220 4.880 4.660 0.001 0.000 0.326 96 W C 0.112 176.606 176.519 -0.041 0.000 1.319 96 W CA 0.097 57.418 57.345 -0.040 0.000 1.213 96 W CB -0.394 29.030 29.460 -0.059 0.000 1.171 96 W HN 0.182 nan 8.180 nan 0.000 0.557 97 T N 4.072 118.687 114.554 0.102 0.000 2.863 97 T HA 0.568 4.919 4.350 0.001 0.000 0.285 97 T C -0.690 173.954 174.700 -0.093 0.000 1.009 97 T CA -0.463 61.676 62.100 0.066 0.000 0.989 97 T CB 1.260 70.179 68.868 0.085 0.000 1.004 97 T HN -0.051 nan 8.240 nan 0.000 0.455 98 F N 0.614 120.606 119.950 0.070 0.000 2.450 98 F HA 0.670 5.197 4.527 0.002 0.000 0.328 98 F C 1.225 177.086 175.800 0.103 0.000 1.068 98 F CA -0.570 57.474 58.000 0.072 0.000 1.007 98 F CB 0.967 39.988 39.000 0.035 0.000 1.251 98 F HN 0.687 nan 8.300 nan 0.000 0.492 99 G N -0.003 109.015 108.800 0.363 0.000 2.504 99 G HA2 0.275 4.236 3.960 0.001 0.000 0.288 99 G HA3 0.275 4.236 3.960 0.001 0.000 0.288 99 G C 0.342 175.453 174.900 0.352 0.000 1.182 99 G CA -0.525 44.733 45.100 0.264 0.000 0.894 99 G HN 0.679 nan 8.290 nan 0.000 0.521 100 Q N 0.238 120.178 119.800 0.233 0.000 2.439 100 Q HA 0.136 4.477 4.340 0.001 0.000 0.211 100 Q C 0.905 177.010 176.000 0.175 0.000 0.978 100 Q CA 1.059 56.989 55.803 0.213 0.000 0.897 100 Q CB -0.421 28.399 28.738 0.137 0.000 0.956 100 Q HN 1.749 nan 8.270 nan 0.000 0.483 101 G N -0.041 108.807 108.800 0.080 0.000 2.692 101 G HA2 -0.150 3.811 3.960 0.001 0.000 0.686 101 G HA3 -0.150 3.811 3.960 0.001 0.000 0.686 101 G C -0.888 173.946 174.900 -0.111 0.000 1.243 101 G CA -0.235 44.679 45.100 -0.310 0.000 0.782 101 G HN 0.204 nan 8.290 nan 0.000 0.625 102 T N 1.936 116.444 114.554 -0.077 0.000 2.809 102 T HA 0.513 4.864 4.350 0.001 0.000 0.284 102 T C 0.186 174.938 174.700 0.087 0.000 0.992 102 T CA -0.570 61.566 62.100 0.060 0.000 0.957 102 T CB 1.494 70.446 68.868 0.140 0.000 0.942 102 T HN 0.681 nan 8.240 nan 0.000 0.439 103 K N 3.903 124.357 120.400 0.090 0.000 2.262 103 K HA 0.439 4.760 4.320 0.001 0.000 0.282 103 K C -0.994 175.734 176.600 0.213 0.000 1.066 103 K CA -0.743 55.627 56.287 0.140 0.000 0.901 103 K CB 0.502 33.081 32.500 0.132 0.000 1.089 103 K HN 0.369 nan 8.250 nan 0.000 0.476 104 L N 5.026 126.427 121.223 0.297 0.000 2.276 104 L HA 0.306 4.646 4.340 0.001 0.000 0.286 104 L C -0.875 176.278 176.870 0.471 0.000 1.024 104 L CA -0.114 54.916 54.840 0.317 0.000 0.826 104 L CB 1.092 43.327 42.059 0.293 0.000 1.211 104 L HN 0.661 nan 8.230 nan 0.000 0.422 105 E N 5.101 125.513 120.200 0.354 0.000 2.212 105 E HA 0.558 4.909 4.350 0.001 0.000 0.270 105 E C -1.020 175.678 176.600 0.163 0.000 0.956 105 E CA -0.791 55.774 56.400 0.275 0.000 0.825 105 E CB 1.485 31.308 29.700 0.206 0.000 1.167 105 E HN 0.405 nan 8.360 nan 0.000 0.400 106 I N 2.050 122.648 120.570 0.046 0.000 2.342 106 I HA 0.243 4.414 4.170 0.001 0.000 0.291 106 I C 0.422 176.524 176.117 -0.025 0.000 1.010 106 I CA -0.793 60.514 61.300 0.012 0.000 1.308 106 I CB 0.602 38.580 38.000 -0.037 0.000 1.400 106 I HN 0.672 nan 8.210 nan 0.000 0.488 107 K N 6.183 126.575 120.400 -0.014 0.000 2.276 107 K HA 0.350 4.670 4.320 0.001 0.000 0.259 107 K C -0.112 176.295 176.600 -0.322 0.000 1.001 107 K CA 0.006 56.260 56.287 -0.056 0.000 0.927 107 K CB 0.931 33.443 32.500 0.019 0.000 0.969 107 K HN 0.675 nan 8.250 nan 0.000 0.490 108 R N 0.137 120.265 120.500 -0.621 0.000 2.728 108 R HA 0.213 4.554 4.340 0.001 0.000 0.274 108 R C -1.264 174.805 176.300 -0.385 0.000 1.030 108 R CA -0.579 55.158 56.100 -0.605 0.000 0.876 108 R CB 1.139 30.927 30.300 -0.853 0.000 1.259 108 R HN 0.873 nan 8.270 nan 0.000 0.468 109 T N -0.275 114.168 114.554 -0.185 0.000 2.851 109 T HA 0.154 4.505 4.350 0.001 0.000 0.298 109 T C 0.688 175.437 174.700 0.082 0.000 0.977 109 T CA -0.582 61.504 62.100 -0.024 0.000 1.126 109 T CB 1.095 69.955 68.868 -0.013 0.000 0.916 109 T HN 0.369 nan 8.240 nan 0.000 0.529 110 V N 2.586 122.611 119.914 0.184 0.000 2.790 110 V HA 0.339 4.460 4.120 0.001 0.000 0.304 110 V C 0.355 176.592 176.094 0.238 0.000 1.142 110 V CA 0.779 63.246 62.300 0.278 0.000 1.282 110 V CB -0.592 31.338 31.823 0.178 0.000 0.877 110 V HN 1.348 nan 8.190 nan 0.000 0.504 111 A N 6.693 129.715 122.820 0.337 0.000 2.385 111 A HA 0.846 5.166 4.320 0.001 0.000 0.290 111 A C -0.046 177.710 177.584 0.287 0.000 1.094 111 A CA -0.120 52.070 52.037 0.255 0.000 0.729 111 A CB 1.280 20.404 19.000 0.207 0.000 1.194 111 A HN 2.017 nan 8.150 nan 0.000 0.442 112 A N 4.342 127.283 122.820 0.202 0.000 2.483 112 A HA 0.638 4.959 4.320 0.001 0.000 0.238 112 A C -2.152 175.455 177.584 0.038 0.000 1.070 112 A CA -0.833 51.287 52.037 0.139 0.000 0.770 112 A CB -0.318 18.730 19.000 0.080 0.000 1.008 112 A HN 0.597 nan 8.150 nan 0.000 0.497 113 P HA 0.292 nan 4.420 nan 0.000 0.284 113 P C -0.814 176.383 177.300 -0.171 0.000 1.258 113 P CA -0.439 62.561 63.100 -0.168 0.000 0.824 113 P CB 1.387 32.680 31.700 -0.677 0.000 1.038 114 S N 0.895 116.508 115.700 -0.145 0.000 2.434 114 S HA 0.272 4.743 4.470 0.001 0.000 0.318 114 S C 0.296 174.516 174.600 -0.632 0.000 1.062 114 S CA -0.610 57.393 58.200 -0.327 0.000 1.116 114 S CB 0.048 63.136 63.200 -0.186 0.000 0.977 114 S HN 0.182 nan 8.310 nan 0.000 0.480 115 V N 4.638 124.184 119.914 -0.613 0.000 2.614 115 V HA 0.447 4.568 4.120 0.001 0.000 0.291 115 V C -0.427 175.186 176.094 -0.802 0.000 1.049 115 V CA 0.012 61.980 62.300 -0.554 0.000 1.038 115 V CB 0.022 31.643 31.823 -0.336 0.000 0.980 115 V HN 0.662 nan 8.190 nan 0.000 0.481 116 F N 3.837 123.734 119.950 -0.089 0.000 2.603 116 F HA 0.703 5.231 4.527 0.001 0.000 0.317 116 F C -0.212 175.428 175.800 -0.266 0.000 1.066 116 F CA -0.866 57.009 58.000 -0.208 0.000 0.941 116 F CB 1.914 40.775 39.000 -0.232 0.000 1.291 116 F HN 0.286 nan 8.300 nan 0.000 0.472 117 I N 1.844 122.264 120.570 -0.249 0.000 2.569 117 I HA 0.520 4.691 4.170 0.001 0.000 0.290 117 I C -1.901 173.914 176.117 -0.504 0.000 1.088 117 I CA -0.578 60.614 61.300 -0.180 0.000 1.047 117 I CB 1.316 39.352 38.000 0.060 0.000 1.237 117 I HN 0.419 nan 8.210 nan 0.000 0.421 118 F N 7.733 127.671 119.950 -0.020 0.000 2.449 118 F HA 0.576 5.104 4.527 0.001 0.000 0.342 118 F C -2.275 173.325 175.800 -0.334 0.000 1.127 118 F CA -2.271 55.633 58.000 -0.159 0.000 0.975 118 F CB 1.191 40.148 39.000 -0.072 0.000 1.146 118 F HN 0.239 nan 8.300 nan 0.000 0.444 119 P HA 0.212 nan 4.420 nan 0.000 0.274 119 P C -2.564 174.622 177.300 -0.190 0.000 1.237 119 P CA -1.222 61.553 63.100 -0.541 0.000 0.793 119 P CB 0.189 31.558 31.700 -0.551 0.000 0.977 120 P HA 0.031 nan 4.420 nan 0.000 0.268 120 P C -0.315 176.894 177.300 -0.152 0.000 1.204 120 P CA 0.168 63.114 63.100 -0.256 0.000 0.768 120 P CB 0.111 31.474 31.700 -0.562 0.000 0.842 121 S N 1.009 116.638 115.700 -0.117 0.000 2.531 121 S HA 0.089 4.560 4.470 0.001 0.000 0.279 121 S C 0.713 175.276 174.600 -0.062 0.000 1.305 121 S CA -0.323 57.835 58.200 -0.070 0.000 1.058 121 S CB 0.494 63.654 63.200 -0.067 0.000 0.899 121 S HN 0.331 nan 8.310 nan 0.000 0.493 122 D N 1.662 122.048 120.400 -0.025 0.000 2.203 122 D HA -0.188 4.453 4.640 0.001 0.000 0.199 122 D C 1.779 178.069 176.300 -0.017 0.000 0.997 122 D CA 1.794 55.791 54.000 -0.006 0.000 0.863 122 D CB 0.001 40.811 40.800 0.017 0.000 0.928 122 D HN 0.892 nan 8.370 nan 0.000 0.458 123 E N 0.236 120.421 120.200 -0.025 0.000 2.077 123 E HA -0.293 4.058 4.350 0.001 0.000 0.193 123 E C 2.018 178.596 176.600 -0.037 0.000 0.989 123 E CA 0.998 57.382 56.400 -0.026 0.000 0.800 123 E CB 0.012 29.695 29.700 -0.029 0.000 0.746 123 E HN 0.365 nan 8.360 nan 0.000 0.452 124 Q N 0.423 120.190 119.800 -0.056 0.000 2.046 124 Q HA -0.160 4.181 4.340 0.001 0.000 0.200 124 Q C 2.397 178.355 176.000 -0.069 0.000 0.975 124 Q CA 1.247 57.008 55.803 -0.070 0.000 0.836 124 Q CB -0.146 28.532 28.738 -0.100 0.000 0.896 124 Q HN 0.367 nan 8.270 nan 0.000 0.428 125 L N 0.922 122.098 121.223 -0.078 0.000 2.129 125 L HA -0.172 4.168 4.340 0.001 0.000 0.212 125 L C 2.276 179.136 176.870 -0.016 0.000 1.087 125 L CA 1.220 56.026 54.840 -0.057 0.000 0.757 125 L CB -0.281 41.758 42.059 -0.033 0.000 0.896 125 L HN 0.193 nan 8.230 nan 0.000 0.434 126 K N -0.227 120.165 120.400 -0.013 0.000 2.630 126 K HA -0.058 4.263 4.320 0.001 0.000 0.204 126 K C 1.466 178.061 176.600 -0.008 0.000 1.024 126 K CA 0.694 56.980 56.287 -0.002 0.000 1.157 126 K CB 0.132 32.631 32.500 -0.001 0.000 0.899 126 K HN 0.362 nan 8.250 nan 0.000 0.501 127 S N -3.033 112.658 115.700 -0.015 0.000 2.830 127 S HA 0.266 4.737 4.470 0.001 0.000 0.249 127 S C 1.297 175.890 174.600 -0.012 0.000 1.084 127 S CA 0.340 58.530 58.200 -0.016 0.000 0.852 127 S CB 0.991 64.175 63.200 -0.027 0.000 0.802 127 S HN 0.300 nan 8.310 nan 0.000 0.481 128 G N 0.795 109.586 108.800 -0.014 0.000 3.468 128 G HA2 0.091 4.052 3.960 0.001 0.000 0.219 128 G HA3 0.091 4.052 3.960 0.001 0.000 0.219 128 G C 0.154 175.047 174.900 -0.012 0.000 0.968 128 G CA 0.255 45.352 45.100 -0.006 0.000 0.851 128 G HN 1.106 nan 8.290 nan 0.000 0.524 129 T N -1.263 113.269 114.554 -0.036 0.000 2.907 129 T HA 0.888 5.239 4.350 0.001 0.000 0.290 129 T C -0.479 174.154 174.700 -0.112 0.000 1.066 129 T CA -0.086 61.979 62.100 -0.058 0.000 1.012 129 T CB 2.444 71.277 68.868 -0.059 0.000 1.184 129 T HN 1.630 nan 8.240 nan 0.000 0.522 130 A N 0.663 123.387 122.820 -0.160 0.000 2.427 130 A HA 0.731 5.052 4.320 0.001 0.000 0.298 130 A C -0.518 176.904 177.584 -0.269 0.000 1.036 130 A CA -0.816 51.049 52.037 -0.287 0.000 0.701 130 A CB 1.662 20.349 19.000 -0.521 0.000 1.250 130 A HN 0.722 nan 8.150 nan 0.000 0.412 131 S N 1.076 116.621 115.700 -0.259 0.000 2.566 131 S HA 0.500 4.970 4.470 0.001 0.000 0.324 131 S C -0.355 174.112 174.600 -0.221 0.000 1.081 131 S CA -0.423 57.647 58.200 -0.218 0.000 1.105 131 S CB 1.134 64.245 63.200 -0.148 0.000 0.981 131 S HN 0.645 nan 8.310 nan 0.000 0.464 132 V N 4.431 124.182 119.914 -0.273 0.000 2.432 132 V HA 0.431 4.552 4.120 0.001 0.000 0.275 132 V C -0.044 176.017 176.094 -0.054 0.000 1.043 132 V CA -0.583 61.602 62.300 -0.190 0.000 0.925 132 V CB 1.166 32.792 31.823 -0.329 0.000 0.985 132 V HN 0.623 nan 8.190 nan 0.000 0.466 133 V N 4.018 124.049 119.914 0.194 0.000 2.459 133 V HA 0.472 4.593 4.120 0.001 0.000 0.295 133 V C -0.171 176.267 176.094 0.573 0.000 1.029 133 V CA -0.496 62.018 62.300 0.357 0.000 0.874 133 V CB 1.760 33.726 31.823 0.238 0.000 0.985 133 V HN 0.998 nan 8.190 nan 0.000 0.438 134 c N 6.540 125.482 118.600 0.570 0.000 2.441 134 c HA 0.817 5.387 4.570 0.001 0.000 0.318 134 c C -0.724 173.547 174.090 0.302 0.000 1.222 134 c CA -0.540 56.012 56.329 0.372 0.000 1.474 134 c CB 0.718 43.304 42.510 0.126 0.000 2.125 134 c HN 0.880 nan 8.230 nan 0.000 0.479 135 L N 6.410 127.814 121.223 0.302 0.000 2.341 135 L HA 0.774 5.115 4.340 0.001 0.000 0.278 135 L C -1.312 175.662 176.870 0.175 0.000 1.005 135 L CA -0.173 54.855 54.840 0.313 0.000 0.818 135 L CB 1.430 43.803 42.059 0.523 0.000 1.259 135 L HN 0.589 nan 8.230 nan 0.000 0.418 136 L N 5.167 126.469 121.223 0.132 0.000 2.283 136 L HA 0.491 4.831 4.340 0.001 0.000 0.281 136 L C -0.337 176.704 176.870 0.284 0.000 1.033 136 L CA 0.020 54.852 54.840 -0.013 0.000 0.848 136 L CB 0.704 42.575 42.059 -0.315 0.000 1.226 136 L HN 0.636 nan 8.230 nan 0.000 0.429 137 N N 3.074 121.927 118.700 0.255 0.000 2.456 137 N HA 0.314 5.055 4.740 0.001 0.000 0.288 137 N C -0.583 175.136 175.510 0.348 0.000 1.059 137 N CA -0.194 53.060 53.050 0.339 0.000 0.946 137 N CB 0.698 39.411 38.487 0.377 0.000 1.150 137 N HN 0.419 nan 8.380 nan 0.000 0.479 138 N N 2.203 121.068 118.700 0.275 0.000 2.536 138 N HA -0.236 4.504 4.740 0.001 0.000 0.299 138 N C -1.377 174.283 175.510 0.251 0.000 1.309 138 N CA 1.059 54.205 53.050 0.159 0.000 0.696 138 N CB -0.937 37.620 38.487 0.117 0.000 0.965 138 N HN 0.439 nan 8.380 nan 0.000 0.530 139 F N 0.195 120.175 119.950 0.049 0.000 2.711 139 F HA 0.790 5.317 4.527 0.001 0.000 0.313 139 F C -1.259 174.667 175.800 0.211 0.000 1.141 139 F CA -1.277 56.734 58.000 0.017 0.000 0.941 139 F CB 1.289 40.128 39.000 -0.268 0.000 1.349 139 F HN 0.146 nan 8.300 nan 0.000 0.464 140 Y N 0.749 121.230 120.300 0.300 0.000 2.521 140 Y HA 0.583 5.134 4.550 0.001 0.000 0.328 140 Y C -3.117 173.087 175.900 0.506 0.000 1.151 140 Y CA -1.991 56.307 58.100 0.330 0.000 1.054 140 Y CB 2.518 41.080 38.460 0.170 0.000 1.338 140 Y HN 0.441 nan 8.280 nan 0.000 0.453 141 P HA 0.212 nan 4.420 nan 0.000 0.282 141 P C 0.130 177.280 177.300 -0.251 0.000 1.286 141 P CA 0.017 62.563 63.100 -0.923 0.000 0.777 141 P CB 0.648 31.991 31.700 -0.594 0.000 1.184 142 R N -0.255 119.927 120.500 -0.530 0.000 2.148 142 R HA -0.066 4.275 4.340 0.001 0.000 0.223 142 R C -0.021 176.198 176.300 -0.136 0.000 1.088 142 R CA 0.969 56.660 56.100 -0.682 0.000 0.985 142 R CB -0.279 29.282 30.300 -1.233 0.000 0.880 142 R HN 0.418 nan 8.270 nan 0.000 0.451 143 E N 0.568 120.721 120.200 -0.078 0.000 2.328 143 E HA 0.222 4.572 4.350 0.001 0.000 0.265 143 E C -1.065 175.630 176.600 0.159 0.000 1.057 143 E CA 0.468 56.873 56.400 0.008 0.000 0.916 143 E CB 1.423 31.091 29.700 -0.053 0.000 0.993 143 E HN 0.378 nan 8.360 nan 0.000 0.446 144 A N 3.679 126.571 122.820 0.119 0.000 2.549 144 A HA 0.625 4.946 4.320 0.001 0.000 0.297 144 A C -1.086 176.503 177.584 0.008 0.000 1.061 144 A CA -0.872 51.220 52.037 0.092 0.000 0.690 144 A CB 1.484 20.469 19.000 -0.024 0.000 1.287 144 A HN 0.412 nan 8.150 nan 0.000 0.402 145 K N 1.734 122.117 120.400 -0.027 0.000 2.450 145 K HA 0.647 4.968 4.320 0.001 0.000 0.257 145 K C -1.603 174.951 176.600 -0.077 0.000 0.953 145 K CA -0.366 55.899 56.287 -0.038 0.000 0.844 145 K CB 1.563 34.044 32.500 -0.032 0.000 1.103 145 K HN 0.491 nan 8.250 nan 0.000 0.429 146 V N 4.081 123.950 119.914 -0.075 0.000 2.513 146 V HA 0.392 4.512 4.120 0.001 0.000 0.299 146 V C -0.576 175.439 176.094 -0.132 0.000 1.035 146 V CA -0.755 61.459 62.300 -0.143 0.000 0.889 146 V CB 1.731 33.466 31.823 -0.146 0.000 0.988 146 V HN 0.814 nan 8.190 nan 0.000 0.440 147 Q N 2.217 121.881 119.800 -0.226 0.000 2.397 147 Q HA 0.479 4.819 4.340 0.001 0.000 0.275 147 Q C -1.866 173.972 176.000 -0.270 0.000 1.090 147 Q CA -0.517 55.201 55.803 -0.142 0.000 0.809 147 Q CB 3.072 31.767 28.738 -0.072 0.000 1.362 147 Q HN 0.733 nan 8.270 nan 0.000 0.431 148 W N 2.114 123.435 121.300 0.035 0.000 2.411 148 W HA 0.429 5.090 4.660 0.001 0.000 0.317 148 W C -0.455 176.086 176.519 0.038 0.000 1.030 148 W CA -0.497 56.881 57.345 0.056 0.000 1.239 148 W CB 1.334 30.838 29.460 0.074 0.000 1.304 148 W HN 0.182 nan 8.180 nan 0.000 0.437 149 K N 3.086 123.628 120.400 0.238 0.000 2.394 149 K HA 0.521 4.842 4.320 0.001 0.000 0.260 149 K C -0.937 175.718 176.600 0.093 0.000 0.967 149 K CA -0.881 55.480 56.287 0.123 0.000 0.855 149 K CB 2.103 34.629 32.500 0.043 0.000 1.101 149 K HN 0.121 nan 8.250 nan 0.000 0.433 150 V N 3.408 123.334 119.914 0.019 0.000 2.350 150 V HA 0.076 4.196 4.120 0.001 0.000 0.276 150 V C -0.150 175.856 176.094 -0.146 0.000 1.028 150 V CA -0.503 61.693 62.300 -0.173 0.000 0.860 150 V CB 0.955 32.621 31.823 -0.261 0.000 0.990 150 V HN 0.843 nan 8.190 nan 0.000 0.453 151 D N 4.078 124.364 120.400 -0.190 0.000 2.723 151 D HA -0.202 4.438 4.640 0.001 0.000 0.236 151 D C 0.712 176.984 176.300 -0.046 0.000 1.138 151 D CA 1.107 55.050 54.000 -0.094 0.000 0.676 151 D CB -1.114 39.693 40.800 0.011 0.000 1.069 151 D HN 0.857 nan 8.370 nan 0.000 0.430 152 N N -2.626 116.045 118.700 -0.047 0.000 2.776 152 N HA -0.212 4.529 4.740 0.001 0.000 0.249 152 N C -0.344 175.162 175.510 -0.006 0.000 1.111 152 N CA 1.305 54.341 53.050 -0.023 0.000 0.711 152 N CB -1.195 37.277 38.487 -0.025 0.000 1.065 152 N HN 0.562 nan 8.380 nan 0.000 0.556 153 A N 0.565 123.386 122.820 0.002 0.000 2.319 153 A HA 0.652 4.973 4.320 0.001 0.000 0.310 153 A C 0.708 178.312 177.584 0.033 0.000 1.152 153 A CA -0.569 51.478 52.037 0.017 0.000 0.783 153 A CB 1.061 20.075 19.000 0.023 0.000 1.184 153 A HN 0.213 nan 8.150 nan 0.000 0.474 154 L N 0.762 122.007 121.223 0.038 0.000 2.453 154 L HA 0.107 4.448 4.340 0.001 0.000 0.274 154 L C 0.545 177.460 176.870 0.074 0.000 1.270 154 L CA 0.292 55.166 54.840 0.058 0.000 0.822 154 L CB 0.133 42.218 42.059 0.044 0.000 1.091 154 L HN 0.773 nan 8.230 nan 0.000 0.546 155 Q N -0.633 119.228 119.800 0.102 0.000 2.456 155 Q HA 0.591 4.932 4.340 0.001 0.000 0.284 155 Q C -1.657 174.400 176.000 0.093 0.000 1.061 155 Q CA -0.462 55.403 55.803 0.104 0.000 0.799 155 Q CB 2.608 31.444 28.738 0.164 0.000 1.445 155 Q HN 0.524 nan 8.270 nan 0.000 0.411 156 S N -0.308 115.433 115.700 0.068 0.000 2.562 156 S HA 0.572 5.042 4.470 0.001 0.000 0.274 156 S C -0.096 174.529 174.600 0.042 0.000 1.160 156 S CA -0.180 58.056 58.200 0.059 0.000 0.933 156 S CB 1.694 64.922 63.200 0.045 0.000 1.100 156 S HN 1.056 nan 8.310 nan 0.000 0.468 157 G N 2.613 111.439 108.800 0.044 0.000 2.187 157 G HA2 -0.272 3.688 3.960 0.001 0.000 0.261 157 G HA3 -0.272 3.688 3.960 0.001 0.000 0.261 157 G C 0.270 175.177 174.900 0.012 0.000 1.000 157 G CA 0.556 45.674 45.100 0.029 0.000 0.718 157 G HN 0.676 nan 8.290 nan 0.000 0.519 158 N N -0.244 118.460 118.700 0.006 0.000 2.184 158 N HA 0.199 4.939 4.740 0.001 0.000 0.206 158 N C 0.636 176.093 175.510 -0.088 0.000 1.151 158 N CA 0.831 53.857 53.050 -0.039 0.000 0.878 158 N CB 0.920 39.380 38.487 -0.045 0.000 1.014 158 N HN 0.838 nan 8.380 nan 0.000 0.512 159 S N -0.240 115.442 115.700 -0.030 0.000 2.564 159 S HA 0.587 5.058 4.470 0.001 0.000 0.274 159 S C -1.087 173.548 174.600 0.058 0.000 1.124 159 S CA -0.742 57.444 58.200 -0.023 0.000 0.869 159 S CB 2.741 65.973 63.200 0.052 0.000 1.105 159 S HN -0.008 nan 8.310 nan 0.000 0.472 160 Q N 0.622 120.464 119.800 0.070 0.000 2.359 160 Q HA 0.489 4.830 4.340 0.001 0.000 0.274 160 Q C -1.296 174.771 176.000 0.112 0.000 1.074 160 Q CA -0.645 55.205 55.803 0.078 0.000 0.810 160 Q CB 2.735 31.500 28.738 0.044 0.000 1.342 160 Q HN 0.762 nan 8.270 nan 0.000 0.427 161 E N 0.545 120.810 120.200 0.108 0.000 2.222 161 E HA 0.624 4.975 4.350 0.001 0.000 0.267 161 E C -1.058 175.599 176.600 0.094 0.000 0.963 161 E CA -0.620 55.850 56.400 0.117 0.000 0.837 161 E CB 2.064 31.831 29.700 0.111 0.000 1.183 161 E HN 0.288 nan 8.360 nan 0.000 0.403 162 S N 0.993 116.755 115.700 0.103 0.000 2.614 162 S HA 0.371 4.842 4.470 0.001 0.000 0.275 162 S C -1.410 173.255 174.600 0.108 0.000 1.161 162 S CA -0.688 57.566 58.200 0.091 0.000 0.969 162 S CB 0.929 64.177 63.200 0.079 0.000 1.059 162 S HN 0.236 nan 8.310 nan 0.000 0.482 163 V N 4.442 124.416 119.914 0.100 0.000 2.483 163 V HA 0.586 4.707 4.120 0.001 0.000 0.295 163 V C 1.016 177.184 176.094 0.124 0.000 1.035 163 V CA -0.659 61.709 62.300 0.115 0.000 0.896 163 V CB 1.552 33.418 31.823 0.072 0.000 0.986 163 V HN 0.992 nan 8.190 nan 0.000 0.447 164 T N 1.060 115.696 114.554 0.137 0.000 2.754 164 T HA 0.434 4.785 4.350 0.001 0.000 0.286 164 T C -0.024 174.777 174.700 0.168 0.000 0.997 164 T CA -0.431 61.743 62.100 0.123 0.000 0.982 164 T CB 1.140 70.059 68.868 0.085 0.000 1.027 164 T HN 0.607 nan 8.240 nan 0.000 0.529 165 E N -0.026 120.253 120.200 0.132 0.000 2.345 165 E HA 0.189 4.539 4.350 0.001 0.000 0.259 165 E C -0.117 176.436 176.600 -0.079 0.000 1.117 165 E CA -0.398 56.093 56.400 0.152 0.000 0.913 165 E CB 0.718 30.559 29.700 0.235 0.000 1.057 165 E HN 0.692 nan 8.360 nan 0.000 0.432 166 Q N 2.304 121.867 119.800 -0.395 0.000 2.244 166 Q HA -0.083 4.258 4.340 0.001 0.000 0.276 166 Q C -0.512 175.188 176.000 -0.501 0.000 1.122 166 Q CA -0.112 55.160 55.803 -0.886 0.000 0.920 166 Q CB 0.377 28.369 28.738 -1.244 0.000 1.186 166 Q HN 0.443 nan 8.270 nan 0.000 0.393 167 D N 2.762 122.940 120.400 -0.370 0.000 2.586 167 D HA -0.089 4.552 4.640 0.001 0.000 0.234 167 D C -0.030 176.184 176.300 -0.142 0.000 1.132 167 D CA 0.418 54.308 54.000 -0.183 0.000 0.860 167 D CB 0.937 41.647 40.800 -0.152 0.000 1.159 167 D HN 0.646 nan 8.370 nan 0.000 0.490 168 S N 3.036 118.716 115.700 -0.033 0.000 2.537 168 S HA -0.117 4.353 4.470 0.001 0.000 0.240 168 S C 1.258 175.852 174.600 -0.010 0.000 0.981 168 S CA 0.862 59.075 58.200 0.021 0.000 0.948 168 S CB 0.358 63.599 63.200 0.069 0.000 0.759 168 S HN 0.491 nan 8.310 nan 0.000 0.531 169 K N 0.901 121.276 120.400 -0.041 0.000 2.401 169 K HA 0.078 4.399 4.320 0.001 0.000 0.230 169 K C 1.358 177.918 176.600 -0.067 0.000 1.183 169 K CA 0.734 56.997 56.287 -0.039 0.000 0.798 169 K CB -0.316 32.169 32.500 -0.024 0.000 1.455 169 K HN 0.204 nan 8.250 nan 0.000 0.430 170 D N 0.622 120.977 120.400 -0.076 0.000 2.371 170 D HA -0.031 4.609 4.640 0.001 0.000 0.221 170 D C -0.073 176.140 176.300 -0.145 0.000 0.986 170 D CA 0.464 54.411 54.000 -0.088 0.000 0.899 170 D CB 0.048 40.811 40.800 -0.061 0.000 0.902 170 D HN 0.029 nan 8.370 nan 0.000 0.530 171 S N -1.158 114.426 115.700 -0.194 0.000 3.521 171 S HA -0.207 4.264 4.470 0.001 0.000 0.328 171 S C 0.517 174.909 174.600 -0.347 0.000 1.165 171 S CA 1.037 59.059 58.200 -0.296 0.000 0.941 171 S CB -2.503 60.531 63.200 -0.278 0.000 0.951 171 S HN 0.876 nan 8.310 nan 0.000 0.539 172 T N -1.609 112.763 114.554 -0.303 0.000 2.923 172 T HA 0.777 5.128 4.350 0.001 0.000 0.281 172 T C -0.318 174.087 174.700 -0.493 0.000 0.995 172 T CA -0.653 61.291 62.100 -0.259 0.000 0.985 172 T CB 1.176 69.978 68.868 -0.111 0.000 1.114 172 T HN 0.167 nan 8.240 nan 0.000 0.548 173 Y N -0.836 119.203 120.300 -0.435 0.000 2.598 173 Y HA 0.664 5.215 4.550 0.001 0.000 0.340 173 Y C 0.380 175.843 175.900 -0.729 0.000 1.038 173 Y CA -0.917 56.822 58.100 -0.601 0.000 1.100 173 Y CB 2.663 40.659 38.460 -0.773 0.000 1.281 173 Y HN 0.720 nan 8.280 nan 0.000 0.488 174 S N 1.844 117.468 115.700 -0.128 0.000 2.575 174 S HA 0.595 5.065 4.470 0.001 0.000 0.278 174 S C -1.671 173.103 174.600 0.290 0.000 1.139 174 S CA -0.674 57.639 58.200 0.189 0.000 0.954 174 S CB 1.300 64.597 63.200 0.161 0.000 1.054 174 S HN 0.562 nan 8.310 nan 0.000 0.483 175 L N 3.133 124.645 121.223 0.481 0.000 2.354 175 L HA 0.882 5.222 4.340 0.001 0.000 0.269 175 L C -0.718 176.291 176.870 0.231 0.000 1.005 175 L CA -0.291 54.743 54.840 0.324 0.000 0.819 175 L CB 1.928 44.210 42.059 0.373 0.000 1.311 175 L HN 0.752 nan 8.230 nan 0.000 0.423 176 S N 1.672 117.483 115.700 0.185 0.000 2.538 176 S HA 0.678 5.149 4.470 0.001 0.000 0.288 176 S C -0.877 173.835 174.600 0.188 0.000 1.108 176 S CA -0.636 57.674 58.200 0.184 0.000 0.971 176 S CB 1.796 65.088 63.200 0.154 0.000 1.041 176 S HN 0.618 nan 8.310 nan 0.000 0.483 177 S N 1.461 117.313 115.700 0.252 0.000 2.561 177 S HA 0.712 5.183 4.470 0.001 0.000 0.303 177 S C -1.054 173.785 174.600 0.399 0.000 1.110 177 S CA -0.407 57.996 58.200 0.338 0.000 1.034 177 S CB 1.208 64.662 63.200 0.423 0.000 1.010 177 S HN 0.812 nan 8.310 nan 0.000 0.482 178 T N 5.054 119.738 114.554 0.216 0.000 2.786 178 T HA 0.431 4.782 4.350 0.001 0.000 0.283 178 T C -0.887 173.705 174.700 -0.179 0.000 0.992 178 T CA -0.402 61.718 62.100 0.034 0.000 0.954 178 T CB 0.998 69.869 68.868 0.006 0.000 0.934 178 T HN 0.512 nan 8.240 nan 0.000 0.440 179 L N 4.171 125.070 121.223 -0.540 0.000 2.275 179 L HA 0.561 4.901 4.340 0.001 0.000 0.288 179 L C -0.106 176.525 176.870 -0.400 0.000 1.046 179 L CA 0.221 54.639 54.840 -0.704 0.000 0.805 179 L CB 0.924 42.140 42.059 -1.405 0.000 1.193 179 L HN 0.573 nan 8.230 nan 0.000 0.426 180 T N 6.652 121.055 114.554 -0.252 0.000 2.794 180 T HA 0.720 5.071 4.350 0.001 0.000 0.280 180 T C -0.476 174.147 174.700 -0.128 0.000 0.987 180 T CA -0.336 61.663 62.100 -0.168 0.000 0.993 180 T CB 0.763 69.566 68.868 -0.109 0.000 0.939 180 T HN 0.478 nan 8.240 nan 0.000 0.449 181 L N 2.017 123.176 121.223 -0.107 0.000 2.506 181 L HA 0.469 4.810 4.340 0.001 0.000 0.257 181 L C 0.278 177.137 176.870 -0.019 0.000 0.964 181 L CA -1.209 53.606 54.840 -0.042 0.000 0.836 181 L CB 2.420 44.480 42.059 0.002 0.000 1.384 181 L HN 0.714 nan 8.230 nan 0.000 0.410 182 S N 0.500 116.210 115.700 0.017 0.000 2.562 182 S HA 0.075 4.546 4.470 0.001 0.000 0.281 182 S C 0.909 175.550 174.600 0.068 0.000 1.333 182 S CA -0.498 57.719 58.200 0.027 0.000 1.052 182 S CB 1.295 64.516 63.200 0.035 0.000 0.884 182 S HN 0.751 nan 8.310 nan 0.000 0.506 183 K N 1.723 122.153 120.400 0.051 0.000 2.228 183 K HA -0.212 4.109 4.320 0.001 0.000 0.205 183 K C 1.959 178.652 176.600 0.155 0.000 1.045 183 K CA 1.645 57.989 56.287 0.094 0.000 0.931 183 K CB -0.948 31.584 32.500 0.053 0.000 0.727 183 K HN 0.834 nan 8.250 nan 0.000 0.458 184 A N 1.261 124.149 122.820 0.113 0.000 1.854 184 A HA -0.135 4.185 4.320 0.001 0.000 0.214 184 A C 1.766 179.435 177.584 0.142 0.000 1.192 184 A CA 1.678 53.780 52.037 0.109 0.000 0.611 184 A CB -0.469 18.576 19.000 0.074 0.000 0.832 184 A HN 0.301 nan 8.150 nan 0.000 0.442 185 D N -1.536 118.952 120.400 0.148 0.000 2.182 185 D HA -0.162 4.479 4.640 0.001 0.000 0.201 185 D C 1.592 178.051 176.300 0.265 0.000 0.986 185 D CA 1.366 55.476 54.000 0.184 0.000 0.847 185 D CB -0.422 40.455 40.800 0.129 0.000 0.942 185 D HN 0.571 nan 8.370 nan 0.000 0.467 186 Y N 1.462 121.838 120.300 0.127 0.000 2.274 186 Y HA -0.166 4.385 4.550 0.001 0.000 0.290 186 Y C 2.008 178.055 175.900 0.244 0.000 1.145 186 Y CA 1.452 59.654 58.100 0.169 0.000 1.203 186 Y CB -0.035 38.448 38.460 0.039 0.000 0.984 186 Y HN -0.086 nan 8.280 nan 0.000 0.533 187 E N -0.293 119.988 120.200 0.135 0.000 2.152 187 E HA -0.118 4.232 4.350 0.001 0.000 0.192 187 E C 1.889 178.512 176.600 0.039 0.000 0.983 187 E CA 0.739 57.163 56.400 0.039 0.000 0.818 187 E CB 0.058 29.805 29.700 0.078 0.000 0.758 187 E HN 0.173 nan 8.360 nan 0.000 0.467 188 K N 0.223 120.697 120.400 0.123 0.000 2.360 188 K HA -0.065 4.255 4.320 0.001 0.000 0.201 188 K C 0.178 176.680 176.600 -0.163 0.000 1.046 188 K CA 1.048 57.358 56.287 0.039 0.000 0.940 188 K CB -0.228 32.355 32.500 0.138 0.000 0.748 188 K HN 0.291 nan 8.250 nan 0.000 0.465 189 H N -1.243 117.769 119.070 -0.097 0.000 3.048 189 H HA 0.324 4.881 4.556 0.001 0.000 0.296 189 H C 0.949 176.118 175.328 -0.265 0.000 1.508 189 H CA -0.847 55.077 56.048 -0.206 0.000 1.250 189 H CB 0.963 30.534 29.762 -0.318 0.000 1.896 189 H HN -0.218 nan 8.280 nan 0.000 0.604 190 K N -0.428 119.821 120.400 -0.251 0.000 2.552 190 K HA 0.133 4.453 4.320 0.001 0.000 0.196 190 K C -0.983 175.387 176.600 -0.383 0.000 1.785 190 K CA 0.296 56.441 56.287 -0.237 0.000 1.076 190 K CB 0.132 32.555 32.500 -0.127 0.000 1.559 190 K HN 0.227 nan 8.250 nan 0.000 0.591 191 V N 3.727 123.338 119.914 -0.506 0.000 2.320 191 V HA 0.360 4.481 4.120 0.001 0.000 0.265 191 V C -1.218 174.507 176.094 -0.616 0.000 1.048 191 V CA -0.466 61.578 62.300 -0.426 0.000 0.865 191 V CB -0.379 31.302 31.823 -0.237 0.000 1.043 191 V HN 0.084 nan 8.190 nan 0.000 0.474 192 Y N 3.159 123.270 120.300 -0.315 0.000 2.334 192 Y HA 0.737 5.287 4.550 0.001 0.000 0.336 192 Y C 0.412 176.299 175.900 -0.021 0.000 0.960 192 Y CA -0.482 57.511 58.100 -0.177 0.000 1.164 192 Y CB 1.809 40.056 38.460 -0.355 0.000 1.155 192 Y HN 0.637 nan 8.280 nan 0.000 0.478 193 A N 1.848 124.796 122.820 0.214 0.000 2.374 193 A HA 0.678 4.998 4.320 0.001 0.000 0.317 193 A C -1.276 176.315 177.584 0.011 0.000 1.094 193 A CA -0.711 51.395 52.037 0.115 0.000 0.765 193 A CB 1.167 20.178 19.000 0.019 0.000 1.268 193 A HN 0.846 nan 8.150 nan 0.000 0.438 194 c N 2.345 120.840 118.600 -0.175 0.000 2.362 194 c HA 0.578 5.149 4.570 0.001 0.000 0.309 194 c C -0.154 173.738 174.090 -0.331 0.000 1.110 194 c CA -0.419 55.590 56.329 -0.534 0.000 1.485 194 c CB -0.978 41.157 42.510 -0.625 0.000 1.949 194 c HN 0.875 nan 8.230 nan 0.000 0.419 195 E N 4.530 124.556 120.200 -0.290 0.000 2.115 195 E HA 0.529 4.880 4.350 0.001 0.000 0.282 195 E C -1.069 175.407 176.600 -0.207 0.000 0.987 195 E CA -0.190 56.094 56.400 -0.194 0.000 0.797 195 E CB 1.158 30.781 29.700 -0.128 0.000 1.086 195 E HN 0.627 nan 8.360 nan 0.000 0.397 196 V N 3.904 123.704 119.914 -0.189 0.000 2.459 196 V HA 0.384 4.505 4.120 0.001 0.000 0.295 196 V C 0.126 176.142 176.094 -0.131 0.000 1.029 196 V CA -0.732 61.458 62.300 -0.184 0.000 0.874 196 V CB 1.665 33.350 31.823 -0.230 0.000 0.985 196 V HN 0.817 nan 8.190 nan 0.000 0.438 197 T N 0.984 115.477 114.554 -0.101 0.000 2.812 197 T HA 0.745 5.096 4.350 0.001 0.000 0.282 197 T C -0.973 173.724 174.700 -0.006 0.000 0.990 197 T CA -0.590 61.475 62.100 -0.057 0.000 0.960 197 T CB 1.461 70.296 68.868 -0.055 0.000 0.948 197 T HN 0.855 nan 8.240 nan 0.000 0.438 198 H N 1.021 120.024 119.070 -0.112 0.000 2.961 198 H HA 0.392 4.949 4.556 0.001 0.000 0.371 198 H C 0.889 176.188 175.328 -0.048 0.000 1.190 198 H CA -0.641 55.351 56.048 -0.095 0.000 1.138 198 H CB 2.424 32.103 29.762 -0.139 0.000 1.816 198 H HN 0.694 nan 8.280 nan 0.000 0.551 199 Q N 2.027 121.405 119.800 -0.703 0.000 2.308 199 Q HA -0.081 4.260 4.340 0.001 0.000 0.209 199 Q C 0.933 176.824 176.000 -0.181 0.000 0.985 199 Q CA 1.707 57.270 55.803 -0.400 0.000 0.881 199 Q CB -0.220 28.264 28.738 -0.424 0.000 0.917 199 Q HN 0.870 nan 8.270 nan 0.000 0.443 200 G N -0.146 108.635 108.800 -0.031 0.000 3.042 200 G HA2 0.211 4.172 3.960 0.001 0.000 0.212 200 G HA3 0.211 4.172 3.960 0.001 0.000 0.212 200 G C 0.057 175.012 174.900 0.092 0.000 1.166 200 G CA -0.282 44.904 45.100 0.144 0.000 0.767 200 G HN 0.141 nan 8.290 nan 0.000 0.546 201 L N 1.274 122.528 121.223 0.051 0.000 2.325 201 L HA 0.244 4.585 4.340 0.001 0.000 0.281 201 L C 1.511 178.376 176.870 -0.010 0.000 1.004 201 L CA -0.635 54.215 54.840 0.015 0.000 0.823 201 L CB 2.120 44.182 42.059 0.005 0.000 1.236 201 L HN 0.147 nan 8.230 nan 0.000 0.415 202 S N 0.342 116.036 115.700 -0.011 0.000 2.447 202 S HA -0.035 4.436 4.470 0.001 0.000 0.233 202 S C 0.744 175.330 174.600 -0.022 0.000 1.006 202 S CA 0.402 58.592 58.200 -0.016 0.000 0.957 202 S CB 0.112 63.305 63.200 -0.012 0.000 0.773 202 S HN 0.566 nan 8.310 nan 0.000 0.507 203 S N 0.955 116.640 115.700 -0.025 0.000 2.537 203 S HA 0.589 5.059 4.470 0.001 0.000 0.270 203 S C -3.218 171.358 174.600 -0.040 0.000 1.142 203 S CA -1.452 56.729 58.200 -0.031 0.000 0.870 203 S CB 1.058 64.241 63.200 -0.028 0.000 1.112 203 S HN 0.011 nan 8.310 nan 0.000 0.466 204 P HA 0.109 nan 4.420 nan 0.000 0.262 204 P C -1.189 176.070 177.300 -0.069 0.000 1.182 204 P CA -0.134 62.930 63.100 -0.061 0.000 0.761 204 P CB 0.324 31.988 31.700 -0.059 0.000 0.795 205 V N 4.554 124.414 119.914 -0.090 0.000 2.407 205 V HA 0.311 4.431 4.120 0.001 0.000 0.278 205 V C 0.355 176.379 176.094 -0.115 0.000 1.037 205 V CA 0.095 62.335 62.300 -0.100 0.000 0.900 205 V CB 1.543 33.291 31.823 -0.124 0.000 0.983 205 V HN 0.506 nan 8.190 nan 0.000 0.459 206 T N 5.813 120.310 114.554 -0.095 0.000 2.815 206 T HA 0.447 4.798 4.350 0.001 0.000 0.289 206 T C -0.513 174.144 174.700 -0.071 0.000 1.000 206 T CA -0.830 61.214 62.100 -0.094 0.000 0.958 206 T CB 0.956 69.782 68.868 -0.070 0.000 0.944 206 T HN 0.449 nan 8.240 nan 0.000 0.442 207 K N 2.437 122.793 120.400 -0.075 0.000 2.221 207 K HA 0.810 5.131 4.320 0.001 0.000 0.258 207 K C -0.448 176.186 176.600 0.057 0.000 0.944 207 K CA -0.702 55.571 56.287 -0.024 0.000 0.823 207 K CB 2.168 34.634 32.500 -0.057 0.000 1.113 207 K HN 0.570 nan 8.250 nan 0.000 0.431 208 S N 1.284 117.056 115.700 0.120 0.000 2.794 208 S HA 0.813 5.284 4.470 0.001 0.000 0.299 208 S C -0.973 173.841 174.600 0.357 0.000 1.179 208 S CA -0.882 57.448 58.200 0.216 0.000 0.838 208 S CB 1.163 64.413 63.200 0.083 0.000 1.206 208 S HN 0.629 nan 8.310 nan 0.000 0.523 209 F N -1.189 118.843 119.950 0.137 0.000 2.858 209 F HA 0.691 5.218 4.527 0.001 0.000 0.319 209 F C -2.062 173.841 175.800 0.172 0.000 1.166 209 F CA -0.968 57.114 58.000 0.136 0.000 0.899 209 F CB 0.958 40.045 39.000 0.144 0.000 1.332 209 F HN 0.425 nan 8.300 nan 0.000 0.461 210 N N 1.277 120.071 118.700 0.158 0.000 2.225 210 N HA 0.445 5.185 4.740 0.001 0.000 0.298 210 N C -0.978 174.654 175.510 0.203 0.000 1.076 210 N CA -0.885 52.185 53.050 0.034 0.000 0.792 210 N CB 2.671 41.174 38.487 0.026 0.000 1.498 210 N HN 0.633 nan 8.380 nan 0.000 0.474 211 R N 0.000 120.579 120.500 0.132 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.202 56.100 0.171 0.000 0.921 211 R CB 0.000 30.308 30.300 0.013 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535