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 2fjg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV 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 0.000 176.310 176.300 0.017 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 I N 2.467 123.048 120.570 0.017 0.000 2.880 2 I HA 0.023 4.193 4.170 0.000 0.000 0.296 2 I C -0.083 176.049 176.117 0.025 0.000 1.220 2 I CA 0.938 62.252 61.300 0.023 0.000 1.435 2 I CB 0.437 38.450 38.000 0.022 0.000 1.339 2 I HN 0.453 nan 8.210 nan 0.000 0.583 3 Q N 6.343 126.164 119.800 0.034 0.000 2.496 3 Q HA 0.613 4.953 4.340 0.000 0.000 0.286 3 Q C -1.365 174.663 176.000 0.046 0.000 1.103 3 Q CA -0.961 54.866 55.803 0.040 0.000 0.813 3 Q CB 2.477 31.242 28.738 0.045 0.000 1.444 3 Q HN 0.488 nan 8.270 nan 0.000 0.443 4 M N 1.593 121.224 119.600 0.052 0.000 2.183 4 M HA 0.343 4.823 4.480 0.000 0.000 0.277 4 M C -1.405 174.942 176.300 0.079 0.000 0.995 4 M CA -0.331 55.002 55.300 0.055 0.000 0.969 4 M CB 1.701 34.312 32.600 0.020 0.000 1.659 4 M HN 0.494 nan 8.290 nan 0.000 0.462 5 T N 3.064 117.674 114.554 0.092 0.000 2.809 5 T HA 0.439 4.789 4.350 0.000 0.000 0.296 5 T C -0.033 174.741 174.700 0.122 0.000 1.015 5 T CA -0.425 61.734 62.100 0.099 0.000 0.954 5 T CB 1.459 70.378 68.868 0.085 0.000 0.950 5 T HN 0.511 nan 8.240 nan 0.000 0.450 6 Q N 1.599 121.480 119.800 0.134 0.000 2.299 6 Q HA 0.588 4.928 4.340 0.000 0.000 0.246 6 Q C -0.390 175.693 176.000 0.138 0.000 0.935 6 Q CA -0.322 55.583 55.803 0.170 0.000 0.887 6 Q CB 1.060 29.913 28.738 0.191 0.000 1.223 6 Q HN 0.495 nan 8.270 nan 0.000 0.439 7 S N 2.476 118.263 115.700 0.145 0.000 2.538 7 S HA 0.540 5.010 4.470 0.000 0.000 0.288 7 S C -2.439 172.217 174.600 0.093 0.000 1.108 7 S CA -1.155 57.107 58.200 0.104 0.000 0.971 7 S CB 1.616 64.869 63.200 0.088 0.000 1.041 7 S HN 0.463 nan 8.310 nan 0.000 0.483 8 P HA 0.335 nan 4.420 nan 0.000 0.279 8 P C 0.338 177.684 177.300 0.077 0.000 1.282 8 P CA -0.410 62.731 63.100 0.068 0.000 0.788 8 P CB 0.637 32.370 31.700 0.055 0.000 1.139 9 S N -1.041 114.700 115.700 0.068 0.000 2.383 9 S HA -0.019 4.451 4.470 0.000 0.000 0.227 9 S C 1.067 175.707 174.600 0.067 0.000 1.026 9 S CA 1.348 59.587 58.200 0.066 0.000 0.981 9 S CB -0.395 62.840 63.200 0.058 0.000 0.818 9 S HN 0.806 nan 8.310 nan 0.000 0.472 10 S N -0.257 115.484 115.700 0.069 0.000 2.547 10 S HA 0.679 5.149 4.470 0.000 0.000 0.270 10 S C -1.334 173.313 174.600 0.078 0.000 1.150 10 S CA -1.145 57.103 58.200 0.080 0.000 0.850 10 S CB 1.545 64.793 63.200 0.080 0.000 1.118 10 S HN 0.393 nan 8.310 nan 0.000 0.461 11 L N -0.886 120.392 121.223 0.092 0.000 2.518 11 L HA 0.971 5.311 4.340 0.000 0.000 0.257 11 L C -1.222 175.713 176.870 0.108 0.000 0.980 11 L CA -0.538 54.352 54.840 0.083 0.000 0.837 11 L CB 1.965 44.059 42.059 0.058 0.000 1.410 11 L HN 0.633 nan 8.230 nan 0.000 0.410 12 S N 1.219 116.980 115.700 0.102 0.000 2.473 12 S HA 0.962 5.432 4.470 0.000 0.000 0.307 12 S C -0.467 174.181 174.600 0.081 0.000 1.094 12 S CA -0.179 58.095 58.200 0.123 0.000 1.070 12 S CB 1.552 64.849 63.200 0.162 0.000 1.019 12 S HN 1.066 nan 8.310 nan 0.000 0.480 13 A N 2.121 124.981 122.820 0.067 0.000 2.486 13 A HA 0.793 5.113 4.320 0.000 0.000 0.300 13 A C -0.186 177.402 177.584 0.007 0.000 1.048 13 A CA -0.694 51.359 52.037 0.026 0.000 0.696 13 A CB 1.353 20.356 19.000 0.006 0.000 1.278 13 A HN 0.600 nan 8.150 nan 0.000 0.405 14 S N 0.109 115.802 115.700 -0.012 0.000 2.592 14 S HA 0.390 4.860 4.470 0.000 0.000 0.271 14 S C 0.498 175.075 174.600 -0.038 0.000 1.326 14 S CA -0.476 57.703 58.200 -0.034 0.000 1.024 14 S CB 0.993 64.173 63.200 -0.034 0.000 0.921 14 S HN 0.688 nan 8.310 nan 0.000 0.527 15 V N 2.574 122.459 119.914 -0.048 0.000 2.694 15 V HA 0.321 4.441 4.120 0.000 0.000 0.306 15 V C 1.559 177.626 176.094 -0.046 0.000 1.054 15 V CA 1.621 63.895 62.300 -0.044 0.000 1.161 15 V CB -0.077 31.719 31.823 -0.046 0.000 0.916 15 V HN 1.267 nan 8.190 nan 0.000 0.490 16 G N 3.794 112.563 108.800 -0.052 0.000 2.258 16 G HA2 -0.198 3.762 3.960 0.000 0.000 0.233 16 G HA3 -0.198 3.762 3.960 0.000 0.000 0.233 16 G C -0.018 174.845 174.900 -0.061 0.000 1.006 16 G CA 0.064 45.130 45.100 -0.055 0.000 0.620 16 G HN 0.678 nan 8.290 nan 0.000 0.511 17 D N 0.798 121.163 120.400 -0.058 0.000 2.414 17 D HA 0.405 5.045 4.640 0.000 0.000 0.242 17 D C 0.944 177.196 176.300 -0.081 0.000 1.129 17 D CA -0.184 53.781 54.000 -0.058 0.000 0.885 17 D CB 0.698 41.471 40.800 -0.044 0.000 1.198 17 D HN 0.526 nan 8.370 nan 0.000 0.437 18 R N 1.521 121.973 120.500 -0.079 0.000 2.401 18 R HA 0.276 4.616 4.340 0.000 0.000 0.299 18 R C -1.201 175.042 176.300 -0.095 0.000 1.064 18 R CA -0.136 55.906 56.100 -0.096 0.000 1.000 18 R CB 0.300 30.552 30.300 -0.079 0.000 0.973 18 R HN 0.149 nan 8.270 nan 0.000 0.438 19 V N 4.376 124.214 119.914 -0.126 0.000 2.540 19 V HA 0.353 4.473 4.120 0.000 0.000 0.302 19 V C -0.613 175.394 176.094 -0.146 0.000 1.035 19 V CA -0.635 61.591 62.300 -0.123 0.000 0.873 19 V CB 2.280 34.016 31.823 -0.146 0.000 0.992 19 V HN 0.972 nan 8.190 nan 0.000 0.428 20 T N 4.321 118.807 114.554 -0.113 0.000 2.809 20 T HA 0.700 5.050 4.350 0.000 0.000 0.284 20 T C -0.558 174.082 174.700 -0.099 0.000 0.992 20 T CA -0.339 61.689 62.100 -0.120 0.000 0.957 20 T CB 1.214 70.034 68.868 -0.081 0.000 0.942 20 T HN 0.343 nan 8.240 nan 0.000 0.439 21 I N 3.645 124.125 120.570 -0.149 0.000 2.336 21 I HA 0.420 4.590 4.170 0.000 0.000 0.292 21 I C 1.028 177.160 176.117 0.026 0.000 0.991 21 I CA -0.692 60.571 61.300 -0.061 0.000 1.227 21 I CB 1.688 39.631 38.000 -0.095 0.000 1.366 21 I HN 0.782 nan 8.210 nan 0.000 0.466 22 T N 2.506 117.145 114.554 0.142 0.000 2.936 22 T HA 0.607 4.957 4.350 0.000 0.000 0.282 22 T C -0.636 174.284 174.700 0.366 0.000 1.003 22 T CA -0.717 61.523 62.100 0.233 0.000 1.005 22 T CB 1.942 70.895 68.868 0.141 0.000 1.097 22 T HN 0.735 nan 8.240 nan 0.000 0.532 23 c N 2.037 120.874 118.600 0.395 0.000 2.817 23 c HA 0.687 5.257 4.570 0.000 0.000 0.385 23 c C -0.724 173.552 174.090 0.311 0.000 1.050 23 c CA -0.648 55.885 56.329 0.339 0.000 1.245 23 c CB 0.137 42.840 42.510 0.320 0.000 1.706 23 c HN 1.179 nan 8.230 nan 0.000 0.488 24 R N 4.536 125.161 120.500 0.208 0.000 2.310 24 R HA 0.679 5.019 4.340 0.000 0.000 0.316 24 R C -0.021 176.371 176.300 0.153 0.000 1.004 24 R CA -0.042 56.161 56.100 0.171 0.000 0.900 24 R CB 1.105 31.471 30.300 0.110 0.000 1.152 24 R HN 0.933 nan 8.270 nan 0.000 0.513 25 A N 2.417 125.357 122.820 0.201 0.000 2.409 25 A HA 0.157 4.477 4.320 0.000 0.000 0.262 25 A C 1.120 178.768 177.584 0.107 0.000 1.113 25 A CA -0.146 51.981 52.037 0.151 0.000 0.790 25 A CB 0.679 19.800 19.000 0.202 0.000 1.046 25 A HN 0.946 nan 8.150 nan 0.000 0.496 26 S N 1.752 117.498 115.700 0.077 0.000 2.547 26 S HA -0.028 4.442 4.470 0.000 0.000 0.235 26 S C 0.538 175.172 174.600 0.056 0.000 0.980 26 S CA 0.922 59.157 58.200 0.059 0.000 0.941 26 S CB -0.345 62.883 63.200 0.047 0.000 0.763 26 S HN 0.777 nan 8.310 nan 0.000 0.532 27 Q N 0.008 119.850 119.800 0.069 0.000 2.501 27 Q HA 0.410 4.750 4.340 0.000 0.000 0.288 27 Q C -1.658 174.400 176.000 0.096 0.000 1.051 27 Q CA -1.006 54.837 55.803 0.068 0.000 0.788 27 Q CB 0.979 29.750 28.738 0.055 0.000 1.469 27 Q HN 0.092 nan 8.270 nan 0.000 0.416 28 D N 1.094 121.548 120.400 0.090 0.000 2.424 28 D HA 0.168 4.808 4.640 0.000 0.000 0.244 28 D C -0.236 176.166 176.300 0.170 0.000 1.134 28 D CA 0.264 54.333 54.000 0.115 0.000 0.881 28 D CB 1.322 42.174 40.800 0.087 0.000 1.191 28 D HN 0.434 nan 8.370 nan 0.000 0.445 29 V N 0.046 120.098 119.914 0.230 0.000 3.098 29 V HA 0.220 4.340 4.120 0.000 0.000 0.416 29 V C 0.662 176.878 176.094 0.202 0.000 1.449 29 V CA -0.108 62.360 62.300 0.281 0.000 1.486 29 V CB -0.511 31.439 31.823 0.210 0.000 1.277 29 V HN 0.621 nan 8.190 nan 0.000 0.623 30 S N 2.010 117.833 115.700 0.204 0.000 3.687 30 S HA -0.327 4.143 4.470 0.000 0.000 0.619 30 S C 1.234 175.907 174.600 0.121 0.000 2.483 30 S CA 2.426 60.694 58.200 0.113 0.000 4.088 30 S CB -1.696 61.541 63.200 0.061 0.000 0.326 30 S HN 1.786 nan 8.310 nan 0.000 0.982 31 T N -1.487 113.060 114.554 -0.012 0.000 3.223 31 T HA 0.620 4.970 4.350 0.000 0.000 0.259 31 T C 0.207 174.809 174.700 -0.163 0.000 1.015 31 T CA 0.391 62.514 62.100 0.038 0.000 0.908 31 T CB 0.114 69.025 68.868 0.071 0.000 1.054 31 T HN 1.039 nan 8.240 nan 0.000 0.567 32 A N 1.370 123.936 122.820 -0.423 0.000 3.077 32 A HA 0.614 4.934 4.320 0.000 0.000 0.255 32 A C -0.015 177.341 177.584 -0.380 0.000 1.728 32 A CA -0.383 51.330 52.037 -0.540 0.000 1.383 32 A CB -0.592 17.691 19.000 -1.196 0.000 1.097 32 A HN 0.430 nan 8.150 nan 0.000 0.634 33 V N 0.202 119.886 119.914 -0.383 0.000 2.789 33 V HA 0.778 4.898 4.120 0.000 0.000 0.311 33 V C 0.087 175.970 176.094 -0.352 0.000 1.073 33 V CA -0.151 61.836 62.300 -0.521 0.000 0.921 33 V CB 1.967 33.168 31.823 -1.036 0.000 1.009 33 V HN 0.838 nan 8.190 nan 0.000 0.426 34 A N 3.334 125.933 122.820 -0.370 0.000 2.423 34 A HA 0.928 5.248 4.320 0.000 0.000 0.304 34 A C -1.950 175.317 177.584 -0.528 0.000 1.104 34 A CA -0.579 51.254 52.037 -0.340 0.000 0.757 34 A CB 1.294 20.099 19.000 -0.325 0.000 1.313 34 A HN 0.772 nan 8.150 nan 0.000 0.423 35 W N -0.071 121.030 121.300 -0.331 0.000 2.573 35 W HA 0.667 5.327 4.660 0.000 0.000 0.326 35 W C -1.250 175.034 176.519 -0.391 0.000 1.049 35 W CA 0.099 57.344 57.345 -0.166 0.000 1.220 35 W CB 1.378 30.821 29.460 -0.028 0.000 1.373 35 W HN 0.569 nan 8.180 nan 0.000 0.507 36 Y N 1.294 121.818 120.300 0.374 0.000 2.391 36 Y HA 0.287 4.837 4.550 0.000 0.000 0.341 36 Y C 0.095 176.111 175.900 0.194 0.000 0.965 36 Y CA -1.375 56.864 58.100 0.231 0.000 1.067 36 Y CB 1.882 40.456 38.460 0.191 0.000 1.199 36 Y HN 0.330 nan 8.280 nan 0.000 0.450 37 Q N 3.286 123.163 119.800 0.128 0.000 2.235 37 Q HA 0.336 4.676 4.340 0.000 0.000 0.250 37 Q C -1.193 174.743 176.000 -0.105 0.000 0.909 37 Q CA -0.669 55.001 55.803 -0.221 0.000 0.910 37 Q CB 1.437 29.965 28.738 -0.349 0.000 1.223 37 Q HN 0.778 nan 8.270 nan 0.000 0.432 38 Q N 3.445 123.142 119.800 -0.171 0.000 2.303 38 Q HA 0.293 4.633 4.340 0.000 0.000 0.267 38 Q C -1.558 174.340 176.000 -0.169 0.000 1.011 38 Q CA -0.550 55.206 55.803 -0.079 0.000 0.740 38 Q CB 1.500 30.275 28.738 0.063 0.000 1.250 38 Q HN 0.533 nan 8.270 nan 0.000 0.458 39 K N 3.895 124.191 120.400 -0.175 0.000 2.218 39 K HA 0.311 4.631 4.320 0.000 0.000 0.276 39 K C -2.463 174.071 176.600 -0.109 0.000 1.022 39 K CA -1.644 54.509 56.287 -0.223 0.000 0.946 39 K CB 0.794 33.166 32.500 -0.213 0.000 1.000 39 K HN 0.352 nan 8.250 nan 0.000 0.468 40 P HA -0.129 nan 4.420 nan 0.000 0.255 40 P C 0.461 177.770 177.300 0.016 0.000 1.161 40 P CA 1.352 64.463 63.100 0.018 0.000 0.768 40 P CB 0.339 32.103 31.700 0.106 0.000 0.746 41 G N 2.163 110.967 108.800 0.007 0.000 2.284 41 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 41 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 41 G C 0.367 175.256 174.900 -0.018 0.000 1.012 41 G CA 0.205 45.304 45.100 -0.002 0.000 0.618 41 G HN 0.502 nan 8.290 nan 0.000 0.521 42 K N 1.055 121.441 120.400 -0.024 0.000 2.098 42 K HA 0.776 5.096 4.320 0.000 0.000 0.244 42 K C 0.753 177.327 176.600 -0.043 0.000 1.014 42 K CA 0.365 56.634 56.287 -0.030 0.000 0.917 42 K CB 0.841 33.323 32.500 -0.030 0.000 1.072 42 K HN 0.745 nan 8.250 nan 0.000 0.477 43 A N 2.580 125.376 122.820 -0.040 0.000 2.440 43 A HA 0.307 4.627 4.320 0.000 0.000 0.251 43 A C -2.111 175.446 177.584 -0.045 0.000 1.089 43 A CA -1.093 50.912 52.037 -0.052 0.000 0.779 43 A CB -0.641 18.336 19.000 -0.039 0.000 1.022 43 A HN 0.445 nan 8.150 nan 0.000 0.492 44 P HA 0.137 nan 4.420 nan 0.000 0.267 44 P C -0.525 176.808 177.300 0.055 0.000 1.201 44 P CA 0.331 63.421 63.100 -0.016 0.000 0.775 44 P CB 0.367 32.004 31.700 -0.106 0.000 0.854 45 K N 1.376 121.850 120.400 0.123 0.000 2.324 45 K HA 0.389 4.709 4.320 0.000 0.000 0.253 45 K C -0.839 175.897 176.600 0.227 0.000 0.932 45 K CA -1.108 55.264 56.287 0.142 0.000 0.799 45 K CB 1.393 33.934 32.500 0.068 0.000 1.154 45 K HN 0.250 nan 8.250 nan 0.000 0.425 46 L N 5.140 126.476 121.223 0.188 0.000 2.433 46 L HA 0.077 4.417 4.340 0.000 0.000 0.275 46 L C 0.258 177.139 176.870 0.019 0.000 1.128 46 L CA 0.642 55.466 54.840 -0.026 0.000 0.875 46 L CB -0.063 41.818 42.059 -0.297 0.000 1.171 46 L HN 0.765 nan 8.230 nan 0.000 0.463 47 L N 5.293 126.473 121.223 -0.072 0.000 2.189 47 L HA 0.246 4.586 4.340 0.000 0.000 0.199 47 L C 0.410 177.318 176.870 0.063 0.000 1.074 47 L CA 0.546 55.360 54.840 -0.044 0.000 0.783 47 L CB 0.005 41.988 42.059 -0.127 0.000 0.955 47 L HN 0.473 nan 8.230 nan 0.000 0.460 48 I N -0.864 119.733 120.570 0.044 0.000 2.569 48 I HA 0.233 4.403 4.170 0.000 0.000 0.290 48 I C -1.336 174.833 176.117 0.086 0.000 1.088 48 I CA -0.829 60.536 61.300 0.109 0.000 1.047 48 I CB 2.382 40.482 38.000 0.167 0.000 1.237 48 I HN -0.029 nan 8.210 nan 0.000 0.421 49 Y N 2.336 122.677 120.300 0.069 0.000 2.570 49 Y HA 0.613 5.163 4.550 0.000 0.000 0.345 49 Y C 0.514 176.490 175.900 0.126 0.000 1.014 49 Y CA -1.627 56.482 58.100 0.015 0.000 1.063 49 Y CB 1.491 39.937 38.460 -0.023 0.000 1.272 49 Y HN 0.519 nan 8.280 nan 0.000 0.477 50 S N 1.503 117.323 115.700 0.200 0.000 3.447 50 S HA -0.103 4.367 4.470 0.000 0.000 0.371 50 S C 1.053 175.715 174.600 0.103 0.000 0.951 50 S CA 1.451 59.737 58.200 0.144 0.000 1.269 50 S CB -1.626 61.744 63.200 0.284 0.000 0.919 50 S HN 2.235 nan 8.310 nan 0.000 0.516 51 A N -0.240 122.607 122.820 0.045 0.000 1.692 51 A HA -0.371 3.949 4.320 0.000 0.000 0.227 51 A C 1.803 179.450 177.584 0.104 0.000 0.391 51 A CA 2.678 54.788 52.037 0.122 0.000 1.099 51 A CB -2.371 16.752 19.000 0.206 0.000 1.456 51 A HN 2.126 nan 8.150 nan 0.000 0.714 52 S N -1.787 113.878 115.700 -0.058 0.000 2.603 52 S HA 0.595 5.065 4.470 0.000 0.000 0.232 52 S C 0.145 174.493 174.600 -0.420 0.000 1.016 52 S CA 0.187 58.247 58.200 -0.232 0.000 0.976 52 S CB -0.029 62.960 63.200 -0.351 0.000 0.921 52 S HN 0.651 nan 8.310 nan 0.000 0.516 53 F N 1.946 121.709 119.950 -0.310 0.000 2.404 53 F HA 0.554 5.081 4.527 0.000 0.000 0.345 53 F C -0.005 175.545 175.800 -0.417 0.000 1.110 53 F CA -1.143 56.560 58.000 -0.494 0.000 1.130 53 F CB 1.190 39.573 39.000 -1.028 0.000 1.129 53 F HN 0.085 nan 8.300 nan 0.000 0.500 54 L N 5.875 127.116 121.223 0.030 0.000 2.283 54 L HA 0.233 4.573 4.340 0.000 0.000 0.287 54 L C -0.660 176.377 176.870 0.278 0.000 1.073 54 L CA -0.454 54.460 54.840 0.123 0.000 0.822 54 L CB -0.432 41.690 42.059 0.104 0.000 1.186 54 L HN 0.439 nan 8.230 nan 0.000 0.436 55 Y N 4.007 124.436 120.300 0.215 0.000 2.712 55 Y HA 0.058 4.608 4.550 0.000 0.000 0.333 55 Y C 0.815 176.816 175.900 0.169 0.000 1.225 55 Y CA 0.208 58.476 58.100 0.281 0.000 1.499 55 Y CB 0.556 39.131 38.460 0.193 0.000 1.288 55 Y HN 0.770 nan 8.280 nan 0.000 0.575 56 S N 4.181 119.664 115.700 -0.362 0.000 2.533 56 S HA 0.412 4.882 4.470 0.000 0.000 0.282 56 S C 1.044 175.381 174.600 -0.439 0.000 1.304 56 S CA 0.445 58.450 58.200 -0.326 0.000 1.063 56 S CB -0.079 62.958 63.200 -0.271 0.000 0.881 56 S HN 1.632 nan 8.310 nan 0.000 0.493 57 G N 2.691 111.383 108.800 -0.181 0.000 2.284 57 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 57 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 57 G C 0.016 174.907 174.900 -0.015 0.000 1.009 57 G CA -0.100 44.934 45.100 -0.110 0.000 0.625 57 G HN 1.188 nan 8.290 nan 0.000 0.501 58 V N 3.109 123.033 119.914 0.017 0.000 2.583 58 V HA 0.489 4.609 4.120 0.000 0.000 0.287 58 V C -1.398 174.790 176.094 0.157 0.000 1.051 58 V CA -1.205 61.154 62.300 0.097 0.000 1.010 58 V CB 1.202 33.086 31.823 0.102 0.000 0.988 58 V HN 0.202 nan 8.190 nan 0.000 0.478 59 P HA 0.098 nan 4.420 nan 0.000 0.268 59 P C 0.884 178.305 177.300 0.201 0.000 1.205 59 P CA -0.070 63.153 63.100 0.205 0.000 0.771 59 P CB 0.563 32.396 31.700 0.222 0.000 0.858 60 S N 3.210 118.962 115.700 0.087 0.000 2.440 60 S HA -0.236 4.234 4.470 0.000 0.000 0.238 60 S C 1.453 176.049 174.600 -0.006 0.000 1.010 60 S CA 0.887 59.114 58.200 0.046 0.000 0.972 60 S CB -0.768 62.440 63.200 0.013 0.000 0.774 60 S HN 0.579 nan 8.310 nan 0.000 0.501 61 R N -0.192 120.257 120.500 -0.086 0.000 2.328 61 R HA 0.182 4.522 4.340 0.000 0.000 0.207 61 R C -0.521 175.555 176.300 -0.372 0.000 1.056 61 R CA 0.255 56.209 56.100 -0.242 0.000 1.016 61 R CB -0.619 29.475 30.300 -0.345 0.000 0.872 61 R HN 0.391 nan 8.270 nan 0.000 0.471 62 F N 1.726 121.648 119.950 -0.046 0.000 2.408 62 F HA 0.359 4.886 4.527 0.000 0.000 0.344 62 F C 0.461 176.210 175.800 -0.084 0.000 1.112 62 F CA -0.429 57.528 58.000 -0.072 0.000 1.096 62 F CB 1.657 40.644 39.000 -0.023 0.000 1.129 62 F HN 0.076 nan 8.300 nan 0.000 0.486 63 S N 1.073 116.795 115.700 0.037 0.000 2.579 63 S HA 0.936 5.406 4.470 0.000 0.000 0.272 63 S C -0.728 173.814 174.600 -0.097 0.000 1.141 63 S CA -0.883 57.297 58.200 -0.032 0.000 0.843 63 S CB 1.755 64.916 63.200 -0.066 0.000 1.122 63 S HN 0.924 nan 8.310 nan 0.000 0.468 64 G N -0.087 108.665 108.800 -0.081 0.000 2.563 64 G HA2 0.747 4.707 3.960 0.000 0.000 0.302 64 G HA3 0.747 4.707 3.960 0.000 0.000 0.302 64 G C -0.866 174.030 174.900 -0.007 0.000 1.301 64 G CA -0.391 44.678 45.100 -0.051 0.000 0.965 64 G HN 1.567 nan 8.290 nan 0.000 0.480 65 S N -0.455 115.289 115.700 0.075 0.000 2.570 65 S HA 0.928 5.398 4.470 0.000 0.000 0.270 65 S C -0.236 174.457 174.600 0.156 0.000 1.149 65 S CA 0.499 58.737 58.200 0.063 0.000 0.837 65 S CB 1.647 64.842 63.200 -0.009 0.000 1.124 65 S HN 2.740 nan 8.310 nan 0.000 0.465 66 G N 0.745 109.586 108.800 0.069 0.000 2.484 66 G HA2 0.446 4.406 3.960 0.000 0.000 0.685 66 G HA3 0.446 4.406 3.960 0.000 0.000 0.685 66 G C -0.644 174.219 174.900 -0.062 0.000 1.294 66 G CA -0.128 44.932 45.100 -0.065 0.000 0.879 66 G HN 2.238 nan 8.290 nan 0.000 0.646 67 S N -0.383 115.143 115.700 -0.290 0.000 2.570 67 S HA 1.050 5.520 4.470 0.000 0.000 0.270 67 S C 0.783 175.188 174.600 -0.325 0.000 1.149 67 S CA 0.623 58.714 58.200 -0.183 0.000 0.837 67 S CB 1.638 64.840 63.200 0.004 0.000 1.124 67 S HN 3.049 nan 8.310 nan 0.000 0.465 68 G N 1.445 110.177 108.800 -0.112 0.000 3.076 68 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 68 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 68 G C 0.821 175.689 174.900 -0.053 0.000 1.589 68 G CA 1.077 46.142 45.100 -0.059 0.000 1.044 68 G HN 2.086 nan 8.290 nan 0.000 0.563 69 T N -1.503 112.958 114.554 -0.155 0.000 2.971 69 T HA 0.473 4.823 4.350 0.000 0.000 0.252 69 T C 0.194 174.804 174.700 -0.149 0.000 1.022 69 T CA 1.295 63.367 62.100 -0.046 0.000 0.980 69 T CB 0.504 69.374 68.868 0.003 0.000 1.044 69 T HN 0.491 nan 8.240 nan 0.000 0.501 70 D N 0.368 120.496 120.400 -0.454 0.000 2.375 70 D HA 0.645 5.285 4.640 0.000 0.000 0.247 70 D C -1.384 174.589 176.300 -0.546 0.000 1.061 70 D CA -0.336 53.486 54.000 -0.296 0.000 0.834 70 D CB 1.396 42.109 40.800 -0.146 0.000 1.247 70 D HN 0.233 nan 8.370 nan 0.000 0.489 71 F N 0.350 120.380 119.950 0.133 0.000 2.588 71 F HA 0.583 5.110 4.527 0.000 0.000 0.310 71 F C -0.144 175.840 175.800 0.306 0.000 1.082 71 F CA -0.765 57.365 58.000 0.218 0.000 0.929 71 F CB 2.656 41.806 39.000 0.250 0.000 1.254 71 F HN 0.015 nan 8.300 nan 0.000 0.455 72 T N 3.475 118.288 114.554 0.431 0.000 2.965 72 T HA 0.314 4.664 4.350 0.000 0.000 0.306 72 T C -0.782 173.795 174.700 -0.204 0.000 0.991 72 T CA -0.458 61.719 62.100 0.128 0.000 1.001 72 T CB 0.981 69.867 68.868 0.030 0.000 0.984 72 T HN 0.436 nan 8.240 nan 0.000 0.446 73 L N 3.143 123.882 121.223 -0.808 0.000 2.410 73 L HA 0.353 4.693 4.340 0.000 0.000 0.273 73 L C 0.078 176.665 176.870 -0.471 0.000 1.144 73 L CA 0.445 54.685 54.840 -0.999 0.000 0.863 73 L CB 0.776 41.933 42.059 -1.503 0.000 1.140 73 L HN 0.602 nan 8.230 nan 0.000 0.463 74 T N 5.858 120.220 114.554 -0.321 0.000 2.841 74 T HA 0.549 4.899 4.350 0.000 0.000 0.283 74 T C -0.264 174.297 174.700 -0.232 0.000 1.000 74 T CA -0.346 61.616 62.100 -0.230 0.000 0.977 74 T CB 1.076 69.844 68.868 -0.167 0.000 0.979 74 T HN 0.352 nan 8.240 nan 0.000 0.446 75 I N 3.261 123.670 120.570 -0.270 0.000 2.390 75 I HA 0.211 4.381 4.170 0.000 0.000 0.283 75 I C 1.589 177.541 176.117 -0.274 0.000 1.016 75 I CA -0.593 60.483 61.300 -0.373 0.000 1.151 75 I CB 1.699 39.426 38.000 -0.455 0.000 1.293 75 I HN 0.721 nan 8.210 nan 0.000 0.458 76 S N 2.870 118.422 115.700 -0.246 0.000 2.383 76 S HA -0.113 4.357 4.470 0.000 0.000 0.229 76 S C 0.980 175.488 174.600 -0.153 0.000 1.030 76 S CA 0.691 58.789 58.200 -0.170 0.000 1.002 76 S CB -0.008 63.106 63.200 -0.143 0.000 0.829 76 S HN 0.590 nan 8.310 nan 0.000 0.467 77 S N 0.458 116.049 115.700 -0.182 0.000 2.673 77 S HA 0.493 4.963 4.470 0.000 0.000 0.256 77 S C -0.987 173.518 174.600 -0.157 0.000 1.141 77 S CA -0.825 57.290 58.200 -0.141 0.000 1.109 77 S CB 0.567 63.701 63.200 -0.111 0.000 1.101 77 S HN 0.404 nan 8.310 nan 0.000 0.471 78 L N 5.070 126.214 121.223 -0.131 0.000 2.462 78 L HA 0.390 4.730 4.340 0.000 0.000 0.272 78 L C 0.181 177.015 176.870 -0.060 0.000 1.166 78 L CA 0.841 55.617 54.840 -0.107 0.000 0.880 78 L CB 0.544 42.563 42.059 -0.068 0.000 1.142 78 L HN 0.603 nan 8.230 nan 0.000 0.473 79 Q N 6.364 126.142 119.800 -0.038 0.000 2.212 79 Q HA 0.361 4.701 4.340 0.000 0.000 0.238 79 Q C -1.714 174.314 176.000 0.048 0.000 0.955 79 Q CA -2.147 53.657 55.803 0.003 0.000 0.906 79 Q CB 0.452 29.199 28.738 0.016 0.000 1.215 79 Q HN 0.394 nan 8.270 nan 0.000 0.478 80 P HA -0.125 nan 4.420 nan 0.000 0.221 80 P C 0.819 178.208 177.300 0.147 0.000 1.150 80 P CA 1.070 64.207 63.100 0.060 0.000 0.800 80 P CB 0.311 32.020 31.700 0.015 0.000 0.787 81 E N -0.271 120.016 120.200 0.144 0.000 2.418 81 E HA -0.145 4.205 4.350 0.000 0.000 0.197 81 E C 0.455 177.182 176.600 0.212 0.000 1.026 81 E CA 0.909 57.420 56.400 0.186 0.000 0.862 81 E CB -0.877 28.900 29.700 0.127 0.000 0.799 81 E HN 0.209 nan 8.360 nan 0.000 0.518 82 D N 1.159 121.698 120.400 0.232 0.000 2.363 82 D HA 0.002 4.642 4.640 0.000 0.000 0.226 82 D C 0.407 176.910 176.300 0.338 0.000 1.020 82 D CA 0.015 54.196 54.000 0.302 0.000 0.892 82 D CB -0.532 40.428 40.800 0.267 0.000 0.900 82 D HN 0.319 nan 8.370 nan 0.000 0.531 83 F N 1.169 121.231 119.950 0.187 0.000 2.538 83 F HA 0.401 4.928 4.527 0.000 0.000 0.371 83 F C 0.013 175.901 175.800 0.146 0.000 1.087 83 F CA -0.748 57.362 58.000 0.182 0.000 1.250 83 F CB 0.528 39.598 39.000 0.118 0.000 1.110 83 F HN -0.064 nan 8.300 nan 0.000 0.570 84 A N 3.144 125.866 122.820 -0.163 0.000 2.456 84 A HA 0.566 4.886 4.320 0.000 0.000 0.294 84 A C -0.980 176.500 177.584 -0.173 0.000 1.057 84 A CA -0.865 50.922 52.037 -0.415 0.000 0.623 84 A CB 0.486 19.117 19.000 -0.614 0.000 1.338 84 A HN 0.743 nan 8.150 nan 0.000 0.464 85 T N 1.458 115.860 114.554 -0.252 0.000 2.749 85 T HA 0.585 4.935 4.350 0.000 0.000 0.287 85 T C -1.249 173.236 174.700 -0.358 0.000 0.970 85 T CA 0.429 62.411 62.100 -0.196 0.000 0.980 85 T CB -0.123 68.642 68.868 -0.172 0.000 0.924 85 T HN 0.330 nan 8.240 nan 0.000 0.456 86 Y N 2.266 122.503 120.300 -0.104 0.000 2.323 86 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 86 Y C -0.255 175.629 175.900 -0.026 0.000 1.092 86 Y CA -0.901 57.230 58.100 0.053 0.000 1.150 86 Y CB 0.827 39.376 38.460 0.148 0.000 1.200 86 Y HN 0.559 nan 8.280 nan 0.000 0.472 87 Y N 1.445 122.025 120.300 0.466 0.000 2.446 87 Y HA 0.524 5.074 4.550 0.000 0.000 0.345 87 Y C -0.031 176.027 175.900 0.263 0.000 0.984 87 Y CA -1.457 56.866 58.100 0.372 0.000 1.058 87 Y CB 1.395 40.066 38.460 0.352 0.000 1.220 87 Y HN 0.729 nan 8.280 nan 0.000 0.455 88 c N 2.029 120.634 118.600 0.008 0.000 2.366 88 c HA 0.784 5.354 4.570 0.000 0.000 0.345 88 c C -0.517 173.441 174.090 -0.221 0.000 1.209 88 c CA -0.670 55.283 56.329 -0.626 0.000 2.050 88 c CB 1.187 42.951 42.510 -1.244 0.000 2.359 88 c HN 0.832 nan 8.230 nan 0.000 0.527 89 Q N 1.586 121.181 119.800 -0.342 0.000 2.389 89 Q HA 0.429 4.769 4.340 0.000 0.000 0.277 89 Q C -1.787 173.977 176.000 -0.395 0.000 1.082 89 Q CA -0.088 55.458 55.803 -0.429 0.000 0.810 89 Q CB 2.406 30.809 28.738 -0.558 0.000 1.374 89 Q HN 0.952 nan 8.270 nan 0.000 0.422 90 Q N 1.368 120.952 119.800 -0.360 0.000 2.375 90 Q HA 0.461 4.801 4.340 0.000 0.000 0.271 90 Q C -1.509 174.381 176.000 -0.183 0.000 1.074 90 Q CA -0.128 55.527 55.803 -0.247 0.000 0.808 90 Q CB 2.085 30.713 28.738 -0.184 0.000 1.327 90 Q HN 0.663 nan 8.270 nan 0.000 0.441 91 S N 3.240 118.891 115.700 -0.083 0.000 3.078 91 S HA 0.223 4.693 4.470 0.000 0.000 0.248 91 S C -0.671 173.973 174.600 0.073 0.000 0.857 91 S CA -0.183 57.989 58.200 -0.047 0.000 1.139 91 S CB 0.035 63.189 63.200 -0.077 0.000 1.186 91 S HN 0.706 nan 8.310 nan 0.000 0.567 92 Y N 1.257 121.512 120.300 -0.074 0.000 2.723 92 Y HA 0.321 4.871 4.550 0.000 0.000 0.272 92 Y C 0.437 176.318 175.900 -0.031 0.000 1.142 92 Y CA 0.331 58.405 58.100 -0.044 0.000 1.217 92 Y CB 0.639 39.077 38.460 -0.037 0.000 1.391 92 Y HN 0.266 nan 8.280 nan 0.000 0.479 93 T N 0.702 115.283 114.554 0.046 0.000 2.829 93 T HA 0.330 4.680 4.350 0.000 0.000 0.282 93 T C -0.016 174.673 174.700 -0.019 0.000 0.990 93 T CA -0.561 61.520 62.100 -0.033 0.000 1.028 93 T CB 1.741 70.606 68.868 -0.004 0.000 0.951 93 T HN 0.021 nan 8.240 nan 0.000 0.460 94 T N 4.666 119.199 114.554 -0.034 0.000 2.856 94 T HA 0.284 4.634 4.350 0.000 0.000 0.306 94 T C -1.866 172.823 174.700 -0.018 0.000 1.062 94 T CA -0.669 61.414 62.100 -0.028 0.000 1.083 94 T CB 0.073 68.923 68.868 -0.030 0.000 0.984 94 T HN 0.541 nan 8.240 nan 0.000 0.542 95 P HA 0.295 nan 4.420 nan 0.000 0.274 95 P C -2.818 174.460 177.300 -0.037 0.000 1.237 95 P CA -1.749 61.338 63.100 -0.022 0.000 0.793 95 P CB -0.484 31.209 31.700 -0.012 0.000 0.977 96 P HA 0.168 nan 4.420 nan 0.000 0.271 96 P C -0.272 176.955 177.300 -0.120 0.000 1.220 96 P CA 0.351 63.387 63.100 -0.106 0.000 0.768 96 P CB 0.224 31.853 31.700 -0.120 0.000 0.848 97 T N -0.224 114.224 114.554 -0.176 0.000 2.901 97 T HA 0.707 5.057 4.350 0.000 0.000 0.293 97 T C -0.725 173.804 174.700 -0.285 0.000 1.084 97 T CA -0.660 61.367 62.100 -0.120 0.000 1.008 97 T CB 0.841 69.695 68.868 -0.023 0.000 1.170 97 T HN -0.012 nan 8.240 nan 0.000 0.509 98 F N 0.135 120.056 119.950 -0.049 0.000 2.483 98 F HA 0.697 5.224 4.527 0.000 0.000 0.329 98 F C 1.342 177.166 175.800 0.041 0.000 1.064 98 F CA -0.449 57.536 58.000 -0.025 0.000 0.986 98 F CB 1.351 40.306 39.000 -0.077 0.000 1.218 98 F HN 1.008 nan 8.300 nan 0.000 0.484 99 G N 0.367 109.335 108.800 0.281 0.000 2.651 99 G HA2 0.185 4.145 3.960 0.000 0.000 0.260 99 G HA3 0.185 4.145 3.960 0.000 0.000 0.260 99 G C 0.591 175.688 174.900 0.329 0.000 1.216 99 G CA -0.414 44.826 45.100 0.234 0.000 0.913 99 G HN 0.689 nan 8.290 nan 0.000 0.535 100 Q N -0.200 119.732 119.800 0.220 0.000 2.224 100 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 100 Q C 0.908 177.012 176.000 0.175 0.000 0.970 100 Q CA 1.357 57.278 55.803 0.195 0.000 0.865 100 Q CB -0.407 28.405 28.738 0.122 0.000 0.922 100 Q HN 1.851 nan 8.270 nan 0.000 0.445 101 G N -0.428 108.405 108.800 0.054 0.000 2.587 101 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 101 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 101 G C -1.010 173.835 174.900 -0.091 0.000 1.236 101 G CA -0.299 44.607 45.100 -0.324 0.000 0.820 101 G HN 0.157 nan 8.290 nan 0.000 0.645 102 T N 1.809 116.323 114.554 -0.067 0.000 2.963 102 T HA 0.439 4.789 4.350 0.000 0.000 0.328 102 T C 0.142 174.906 174.700 0.107 0.000 1.048 102 T CA -0.637 61.504 62.100 0.069 0.000 1.033 102 T CB 0.830 69.783 68.868 0.142 0.000 1.010 102 T HN 0.632 nan 8.240 nan 0.000 0.469 103 K N 2.343 122.795 120.400 0.088 0.000 2.378 103 K HA 0.387 4.707 4.320 0.000 0.000 0.288 103 K C -0.303 176.416 176.600 0.198 0.000 1.057 103 K CA -0.322 56.047 56.287 0.137 0.000 0.971 103 K CB 0.638 33.210 32.500 0.120 0.000 0.975 103 K HN 0.276 nan 8.250 nan 0.000 0.475 104 V N 4.232 124.316 119.914 0.284 0.000 2.370 104 V HA 0.130 4.250 4.120 0.000 0.000 0.279 104 V C 0.017 176.319 176.094 0.347 0.000 1.029 104 V CA -0.655 61.815 62.300 0.283 0.000 0.870 104 V CB 0.971 32.981 31.823 0.311 0.000 0.984 104 V HN 0.798 nan 8.190 nan 0.000 0.451 105 E N 5.410 125.783 120.200 0.288 0.000 2.249 105 E HA 0.637 4.987 4.350 0.000 0.000 0.263 105 E C -1.040 175.690 176.600 0.217 0.000 0.950 105 E CA -0.944 55.637 56.400 0.302 0.000 0.827 105 E CB 1.604 31.497 29.700 0.323 0.000 1.220 105 E HN 0.334 nan 8.360 nan 0.000 0.411 106 I N 1.801 122.461 120.570 0.151 0.000 2.342 106 I HA 0.195 4.365 4.170 0.000 0.000 0.291 106 I C 0.282 176.397 176.117 -0.002 0.000 1.010 106 I CA -0.480 60.849 61.300 0.049 0.000 1.308 106 I CB 0.632 38.617 38.000 -0.026 0.000 1.400 106 I HN 0.673 nan 8.210 nan 0.000 0.488 107 K N 7.060 127.455 120.400 -0.009 0.000 2.249 107 K HA 0.462 4.782 4.320 0.000 0.000 0.280 107 K C -0.181 176.247 176.600 -0.286 0.000 1.033 107 K CA -0.362 55.878 56.287 -0.078 0.000 0.946 107 K CB 0.932 33.459 32.500 0.044 0.000 1.005 107 K HN 0.748 nan 8.250 nan 0.000 0.469 108 R N 0.334 120.471 120.500 -0.605 0.000 2.870 108 R HA 0.324 4.664 4.340 0.000 0.000 0.262 108 R C -0.975 175.111 176.300 -0.355 0.000 1.112 108 R CA -0.830 54.998 56.100 -0.454 0.000 0.976 108 R CB -0.249 29.762 30.300 -0.483 0.000 1.261 108 R HN 0.559 nan 8.270 nan 0.000 0.453 109 T N -1.092 113.356 114.554 -0.177 0.000 2.802 109 T HA 0.300 4.650 4.350 0.000 0.000 0.305 109 T C 0.587 175.316 174.700 0.049 0.000 1.053 109 T CA -0.738 61.337 62.100 -0.043 0.000 1.058 109 T CB 0.543 69.393 68.868 -0.030 0.000 0.988 109 T HN 0.366 nan 8.240 nan 0.000 0.539 110 V N 1.448 121.420 119.914 0.096 0.000 2.763 110 V HA 0.441 4.561 4.120 0.000 0.000 0.306 110 V C 0.723 176.879 176.094 0.105 0.000 1.059 110 V CA 0.286 62.661 62.300 0.124 0.000 1.138 110 V CB 0.100 31.942 31.823 0.031 0.000 0.940 110 V HN 1.278 nan 8.190 nan 0.000 0.489 111 A N 4.155 127.069 122.820 0.158 0.000 2.402 111 A HA 0.800 5.120 4.320 0.000 0.000 0.291 111 A C -0.140 177.582 177.584 0.231 0.000 1.051 111 A CA -0.126 52.011 52.037 0.167 0.000 0.716 111 A CB 1.203 20.315 19.000 0.187 0.000 1.223 111 A HN 1.367 nan 8.150 nan 0.000 0.425 112 A N 4.124 127.043 122.820 0.166 0.000 2.407 112 A HA 0.692 5.012 4.320 0.000 0.000 0.248 112 A C -2.239 175.497 177.584 0.254 0.000 1.082 112 A CA -1.124 51.037 52.037 0.206 0.000 0.785 112 A CB -0.329 18.727 19.000 0.094 0.000 1.020 112 A HN 0.581 nan 8.150 nan 0.000 0.489 113 P HA 0.196 nan 4.420 nan 0.000 0.278 113 P C -0.565 176.766 177.300 0.051 0.000 1.238 113 P CA -0.173 63.031 63.100 0.174 0.000 0.794 113 P CB 0.955 32.582 31.700 -0.122 0.000 0.955 114 S N 1.140 116.881 115.700 0.068 0.000 2.489 114 S HA 0.309 4.779 4.470 0.000 0.000 0.277 114 S C 0.217 174.649 174.600 -0.281 0.000 1.230 114 S CA -0.529 57.604 58.200 -0.113 0.000 1.053 114 S CB 0.272 63.496 63.200 0.040 0.000 0.955 114 S HN 0.202 nan 8.310 nan 0.000 0.488 115 V N 4.402 123.995 119.914 -0.534 0.000 2.435 115 V HA 0.632 4.752 4.120 0.000 0.000 0.290 115 V C -0.759 174.874 176.094 -0.767 0.000 1.030 115 V CA -0.676 61.353 62.300 -0.451 0.000 0.881 115 V CB 0.510 32.167 31.823 -0.275 0.000 0.983 115 V HN 0.756 nan 8.190 nan 0.000 0.445 116 F N 3.841 123.742 119.950 -0.080 0.000 2.588 116 F HA 0.702 5.229 4.527 0.000 0.000 0.310 116 F C -0.311 175.322 175.800 -0.278 0.000 1.082 116 F CA -0.692 57.179 58.000 -0.214 0.000 0.929 116 F CB 2.100 40.929 39.000 -0.285 0.000 1.254 116 F HN 0.369 nan 8.300 nan 0.000 0.455 117 I N 2.097 122.556 120.570 -0.185 0.000 2.569 117 I HA 0.608 4.779 4.170 0.000 0.000 0.296 117 I C -1.751 174.153 176.117 -0.355 0.000 1.028 117 I CA -0.714 60.543 61.300 -0.072 0.000 1.082 117 I CB 1.474 39.604 38.000 0.217 0.000 1.264 117 I HN 0.466 nan 8.210 nan 0.000 0.429 118 F N 7.306 127.353 119.950 0.162 0.000 2.477 118 F HA 0.571 5.098 4.527 0.000 0.000 0.335 118 F C -2.240 173.466 175.800 -0.158 0.000 1.130 118 F CA -2.198 55.791 58.000 -0.018 0.000 0.948 118 F CB 1.148 40.149 39.000 0.001 0.000 1.154 118 F HN 0.261 nan 8.300 nan 0.000 0.439 119 P HA 0.227 nan 4.420 nan 0.000 0.275 119 P C -2.628 174.540 177.300 -0.219 0.000 1.266 119 P CA -1.525 61.240 63.100 -0.559 0.000 0.793 119 P CB -0.131 31.008 31.700 -0.935 0.000 1.074 120 P HA 0.066 nan 4.420 nan 0.000 0.275 120 P C -0.192 177.006 177.300 -0.171 0.000 1.227 120 P CA -0.052 62.900 63.100 -0.247 0.000 0.781 120 P CB 0.224 31.660 31.700 -0.440 0.000 0.906 121 S N 1.196 116.820 115.700 -0.125 0.000 2.569 121 S HA 0.003 4.473 4.470 0.000 0.000 0.274 121 S C 0.948 175.505 174.600 -0.072 0.000 1.353 121 S CA -0.197 57.951 58.200 -0.086 0.000 1.023 121 S CB 0.297 63.452 63.200 -0.076 0.000 0.876 121 S HN 0.438 nan 8.310 nan 0.000 0.540 122 D N 1.222 121.598 120.400 -0.041 0.000 2.149 122 D HA -0.075 4.565 4.640 0.000 0.000 0.201 122 D C 1.816 178.102 176.300 -0.024 0.000 0.972 122 D CA 1.332 55.321 54.000 -0.019 0.000 0.835 122 D CB -0.200 40.598 40.800 -0.003 0.000 0.966 122 D HN 0.752 nan 8.370 nan 0.000 0.476 123 E N 0.837 121.018 120.200 -0.031 0.000 2.097 123 E HA -0.220 4.130 4.350 0.000 0.000 0.196 123 E C 2.046 178.624 176.600 -0.038 0.000 1.000 123 E CA 0.961 57.343 56.400 -0.030 0.000 0.804 123 E CB -0.153 29.528 29.700 -0.033 0.000 0.740 123 E HN 0.307 nan 8.360 nan 0.000 0.454 124 Q N 0.139 119.905 119.800 -0.057 0.000 2.050 124 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 124 Q C 1.953 177.915 176.000 -0.064 0.000 0.980 124 Q CA 0.929 56.691 55.803 -0.069 0.000 0.840 124 Q CB -0.007 28.672 28.738 -0.098 0.000 0.898 124 Q HN 0.199 nan 8.270 nan 0.000 0.424 125 L N 1.523 122.707 121.223 -0.066 0.000 2.089 125 L HA -0.269 4.071 4.340 0.000 0.000 0.213 125 L C 2.189 179.054 176.870 -0.008 0.000 1.079 125 L CA 1.856 56.676 54.840 -0.033 0.000 0.758 125 L CB -0.879 41.183 42.059 0.005 0.000 0.891 125 L HN 0.232 nan 8.230 nan 0.000 0.433 126 K N -0.702 119.693 120.400 -0.009 0.000 2.032 126 K HA -0.187 4.133 4.320 0.000 0.000 0.209 126 K C 2.156 178.751 176.600 -0.008 0.000 1.048 126 K CA 1.739 58.024 56.287 -0.003 0.000 0.927 126 K CB -0.599 31.897 32.500 -0.006 0.000 0.712 126 K HN 0.470 nan 8.250 nan 0.000 0.441 127 S N 0.073 115.762 115.700 -0.018 0.000 2.420 127 S HA -0.148 4.322 4.470 0.000 0.000 0.237 127 S C 1.598 176.188 174.600 -0.017 0.000 1.023 127 S CA 1.738 59.926 58.200 -0.020 0.000 0.991 127 S CB -0.442 62.740 63.200 -0.030 0.000 0.792 127 S HN 0.583 nan 8.310 nan 0.000 0.488 128 G N -0.269 108.522 108.800 -0.015 0.000 2.179 128 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 128 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 128 G C 0.229 175.120 174.900 -0.015 0.000 0.990 128 G CA 0.584 45.680 45.100 -0.006 0.000 0.646 128 G HN 1.399 nan 8.290 nan 0.000 0.517 129 T N -1.828 112.704 114.554 -0.037 0.000 2.907 129 T HA 0.909 5.259 4.350 0.000 0.000 0.290 129 T C -0.584 174.054 174.700 -0.103 0.000 1.066 129 T CA 0.374 62.441 62.100 -0.056 0.000 1.012 129 T CB 2.162 70.998 68.868 -0.054 0.000 1.184 129 T HN 1.880 nan 8.240 nan 0.000 0.522 130 A N 1.813 124.544 122.820 -0.149 0.000 2.446 130 A HA 0.665 4.985 4.320 0.000 0.000 0.282 130 A C -0.368 177.046 177.584 -0.284 0.000 1.102 130 A CA -0.678 51.191 52.037 -0.280 0.000 0.737 130 A CB 1.339 20.086 19.000 -0.422 0.000 1.212 130 A HN 0.729 nan 8.150 nan 0.000 0.434 131 S N 1.121 116.668 115.700 -0.254 0.000 2.437 131 S HA 0.584 5.054 4.470 0.000 0.000 0.305 131 S C -0.145 174.335 174.600 -0.200 0.000 1.109 131 S CA -0.401 57.676 58.200 -0.204 0.000 1.099 131 S CB 1.166 64.287 63.200 -0.131 0.000 1.004 131 S HN 0.644 nan 8.310 nan 0.000 0.475 132 V N 4.249 124.039 119.914 -0.206 0.000 2.459 132 V HA 0.590 4.710 4.120 0.000 0.000 0.295 132 V C -0.281 175.878 176.094 0.109 0.000 1.029 132 V CA -0.676 61.593 62.300 -0.052 0.000 0.874 132 V CB 1.621 33.401 31.823 -0.072 0.000 0.985 132 V HN 0.614 nan 8.190 nan 0.000 0.438 133 V N 3.282 123.415 119.914 0.365 0.000 2.604 133 V HA 0.502 4.622 4.120 0.000 0.000 0.305 133 V C -0.449 176.025 176.094 0.633 0.000 1.043 133 V CA -0.496 62.082 62.300 0.462 0.000 0.888 133 V CB 1.975 33.979 31.823 0.303 0.000 0.995 133 V HN 1.028 nan 8.190 nan 0.000 0.429 134 c N 6.287 125.216 118.600 0.549 0.000 2.396 134 c HA 0.675 5.245 4.570 0.000 0.000 0.321 134 c C -0.622 173.641 174.090 0.288 0.000 1.233 134 c CA -0.548 55.976 56.329 0.325 0.000 1.440 134 c CB 0.434 42.957 42.510 0.022 0.000 2.110 134 c HN 0.944 nan 8.230 nan 0.000 0.473 135 L N 6.535 127.946 121.223 0.314 0.000 2.298 135 L HA 0.572 4.912 4.340 0.000 0.000 0.284 135 L C -1.277 175.756 176.870 0.272 0.000 1.013 135 L CA -0.567 54.483 54.840 0.351 0.000 0.824 135 L CB 1.178 43.548 42.059 0.519 0.000 1.221 135 L HN 0.636 nan 8.230 nan 0.000 0.418 136 L N 5.253 126.601 121.223 0.209 0.000 2.260 136 L HA 0.360 4.700 4.340 0.000 0.000 0.289 136 L C -0.038 177.078 176.870 0.410 0.000 1.057 136 L CA 0.175 55.125 54.840 0.184 0.000 0.811 136 L CB 0.797 42.829 42.059 -0.046 0.000 1.184 136 L HN 0.484 nan 8.230 nan 0.000 0.429 137 N N 3.992 122.927 118.700 0.392 0.000 2.417 137 N HA 0.331 5.071 4.740 0.000 0.000 0.274 137 N C -0.850 174.861 175.510 0.335 0.000 0.987 137 N CA -0.294 52.978 53.050 0.371 0.000 0.912 137 N CB 0.692 39.423 38.487 0.406 0.000 1.177 137 N HN 0.434 nan 8.380 nan 0.000 0.490 138 N N 2.098 120.919 118.700 0.202 0.000 2.663 138 N HA -0.217 4.523 4.740 0.000 0.000 0.263 138 N C -1.276 174.355 175.510 0.202 0.000 1.109 138 N CA 0.768 53.877 53.050 0.099 0.000 0.701 138 N CB -1.484 37.064 38.487 0.101 0.000 0.879 138 N HN 0.478 nan 8.380 nan 0.000 0.550 139 F N -1.074 118.978 119.950 0.170 0.000 2.588 139 F HA 0.817 5.344 4.527 0.000 0.000 0.314 139 F C -0.863 175.157 175.800 0.367 0.000 1.069 139 F CA -1.275 56.879 58.000 0.256 0.000 0.931 139 F CB 1.524 40.658 39.000 0.224 0.000 1.260 139 F HN 0.036 nan 8.300 nan 0.000 0.465 140 Y N 2.452 123.060 120.300 0.514 0.000 2.482 140 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 140 Y C -2.988 173.076 175.900 0.273 0.000 1.091 140 Y CA -2.343 55.978 58.100 0.370 0.000 1.027 140 Y CB 2.669 41.205 38.460 0.128 0.000 1.306 140 Y HN 0.471 nan 8.280 nan 0.000 0.446 141 P HA 0.298 nan 4.420 nan 0.000 0.289 141 P C 0.215 177.554 177.300 0.064 0.000 1.299 141 P CA -0.214 62.419 63.100 -0.779 0.000 0.766 141 P CB 0.974 32.353 31.700 -0.534 0.000 1.226 142 R N 0.200 120.626 120.500 -0.123 0.000 2.092 142 R HA -0.078 4.262 4.340 0.000 0.000 0.231 142 R C 0.374 176.729 176.300 0.092 0.000 1.119 142 R CA 0.993 57.049 56.100 -0.074 0.000 0.970 142 R CB -0.310 29.660 30.300 -0.551 0.000 0.864 142 R HN 0.520 nan 8.270 nan 0.000 0.440 143 E N 1.312 121.525 120.200 0.022 0.000 2.341 143 E HA 0.157 4.507 4.350 0.000 0.000 0.256 143 E C -1.029 175.581 176.600 0.017 0.000 1.125 143 E CA 0.305 56.712 56.400 0.011 0.000 0.939 143 E CB 0.863 30.564 29.700 0.002 0.000 0.991 143 E HN 0.304 nan 8.360 nan 0.000 0.458 144 A N 3.687 126.422 122.820 -0.142 0.000 2.475 144 A HA 0.509 4.829 4.320 0.000 0.000 0.301 144 A C -0.611 176.856 177.584 -0.196 0.000 1.059 144 A CA -1.019 50.831 52.037 -0.312 0.000 0.710 144 A CB 1.477 20.014 19.000 -0.772 0.000 1.288 144 A HN 0.510 nan 8.150 nan 0.000 0.408 145 K N 1.674 121.974 120.400 -0.166 0.000 2.240 145 K HA 0.605 4.925 4.320 0.000 0.000 0.271 145 K C -1.598 174.904 176.600 -0.164 0.000 1.018 145 K CA -0.281 55.932 56.287 -0.123 0.000 0.874 145 K CB 1.230 33.682 32.500 -0.079 0.000 1.098 145 K HN 0.386 nan 8.250 nan 0.000 0.458 146 V N 5.649 125.471 119.914 -0.153 0.000 2.350 146 V HA 0.251 4.371 4.120 0.000 0.000 0.285 146 V C -0.759 175.213 176.094 -0.205 0.000 1.014 146 V CA -0.695 61.476 62.300 -0.215 0.000 0.831 146 V CB 1.290 32.989 31.823 -0.207 0.000 1.000 146 V HN 0.829 nan 8.190 nan 0.000 0.433 147 Q N 3.340 122.996 119.800 -0.240 0.000 2.312 147 Q HA 0.473 4.813 4.340 0.000 0.000 0.263 147 Q C -1.430 174.428 176.000 -0.237 0.000 0.995 147 Q CA -0.548 55.167 55.803 -0.147 0.000 0.853 147 Q CB 2.711 31.406 28.738 -0.072 0.000 1.300 147 Q HN 0.683 nan 8.270 nan 0.000 0.448 148 W N 2.037 123.344 121.300 0.012 0.000 2.417 148 W HA 0.392 5.052 4.660 0.000 0.000 0.317 148 W C 0.007 176.531 176.519 0.008 0.000 1.121 148 W CA -0.398 56.964 57.345 0.027 0.000 1.208 148 W CB 1.175 30.666 29.460 0.052 0.000 1.253 148 W HN 0.200 nan 8.180 nan 0.000 0.533 149 K N 2.457 123.003 120.400 0.242 0.000 2.422 149 K HA 0.680 5.000 4.320 0.000 0.000 0.251 149 K C -1.484 175.153 176.600 0.061 0.000 0.933 149 K CA -1.147 55.206 56.287 0.111 0.000 0.798 149 K CB 2.650 35.167 32.500 0.029 0.000 1.238 149 K HN 0.150 nan 8.250 nan 0.000 0.428 150 V N 2.488 122.394 119.914 -0.013 0.000 2.447 150 V HA 0.110 4.230 4.120 0.000 0.000 0.292 150 V C -0.617 175.422 176.094 -0.091 0.000 1.021 150 V CA -0.830 61.376 62.300 -0.157 0.000 0.850 150 V CB 1.347 33.082 31.823 -0.147 0.000 1.005 150 V HN 0.870 nan 8.190 nan 0.000 0.426 151 D N 3.881 124.176 120.400 -0.175 0.000 2.686 151 D HA -0.251 4.389 4.640 0.000 0.000 0.235 151 D C 0.949 177.205 176.300 -0.074 0.000 1.160 151 D CA 1.369 55.292 54.000 -0.128 0.000 0.645 151 D CB -0.880 39.836 40.800 -0.139 0.000 1.039 151 D HN 1.025 nan 8.370 nan 0.000 0.423 152 N N -1.856 116.804 118.700 -0.066 0.000 2.725 152 N HA -0.288 4.452 4.740 0.000 0.000 0.249 152 N C -0.565 174.933 175.510 -0.019 0.000 1.103 152 N CA 0.806 53.832 53.050 -0.040 0.000 0.707 152 N CB -0.646 37.816 38.487 -0.042 0.000 1.043 152 N HN 0.469 nan 8.380 nan 0.000 0.553 153 A N 1.258 124.075 122.820 -0.006 0.000 2.285 153 A HA 0.485 4.805 4.320 0.000 0.000 0.310 153 A C 0.240 177.841 177.584 0.028 0.000 1.266 153 A CA -0.470 51.575 52.037 0.013 0.000 0.832 153 A CB 1.024 20.039 19.000 0.026 0.000 1.163 153 A HN 0.341 nan 8.150 nan 0.000 0.499 154 L N 2.752 123.992 121.223 0.029 0.000 2.499 154 L HA 0.066 4.406 4.340 0.000 0.000 0.273 154 L C -0.062 176.843 176.870 0.059 0.000 1.195 154 L CA 0.228 55.096 54.840 0.046 0.000 0.882 154 L CB 0.616 42.693 42.059 0.029 0.000 1.133 154 L HN 0.716 nan 8.230 nan 0.000 0.483 155 Q N 2.975 122.834 119.800 0.098 0.000 2.180 155 Q HA 0.507 4.847 4.340 0.000 0.000 0.241 155 Q C -0.778 175.274 176.000 0.086 0.000 0.970 155 Q CA -0.376 55.482 55.803 0.092 0.000 0.919 155 Q CB 1.992 30.808 28.738 0.130 0.000 1.222 155 Q HN 0.631 nan 8.270 nan 0.000 0.482 156 S N -1.931 113.804 115.700 0.059 0.000 2.560 156 S HA 0.506 4.976 4.470 0.000 0.000 0.283 156 S C 0.061 174.679 174.600 0.031 0.000 1.141 156 S CA 0.577 58.808 58.200 0.052 0.000 0.902 156 S CB 0.854 64.077 63.200 0.039 0.000 1.104 156 S HN 0.906 nan 8.310 nan 0.000 0.454 157 G N 3.587 112.406 108.800 0.031 0.000 2.217 157 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 157 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 157 G C 0.138 175.039 174.900 0.002 0.000 0.990 157 G CA 0.534 45.644 45.100 0.016 0.000 0.627 157 G HN 1.433 nan 8.290 nan 0.000 0.522 158 N N 0.138 118.833 118.700 -0.008 0.000 2.401 158 N HA 0.435 5.175 4.740 0.000 0.000 0.264 158 N C 0.065 175.527 175.510 -0.080 0.000 1.238 158 N CA 0.644 53.667 53.050 -0.045 0.000 0.889 158 N CB 0.363 38.815 38.487 -0.059 0.000 1.196 158 N HN 1.109 nan 8.380 nan 0.000 0.511 159 S N -1.046 114.639 115.700 -0.026 0.000 2.579 159 S HA 0.610 5.080 4.470 0.000 0.000 0.272 159 S C -1.288 173.345 174.600 0.056 0.000 1.141 159 S CA -0.672 57.521 58.200 -0.011 0.000 0.843 159 S CB 2.498 65.712 63.200 0.024 0.000 1.122 159 S HN 0.144 nan 8.310 nan 0.000 0.468 160 Q N 0.268 120.113 119.800 0.076 0.000 2.495 160 Q HA 0.619 4.959 4.340 0.000 0.000 0.287 160 Q C -1.406 174.661 176.000 0.111 0.000 1.078 160 Q CA -0.899 54.950 55.803 0.077 0.000 0.793 160 Q CB 2.568 31.333 28.738 0.044 0.000 1.459 160 Q HN 0.802 nan 8.270 nan 0.000 0.422 161 E N 0.120 120.374 120.200 0.090 0.000 2.393 161 E HA 0.634 4.984 4.350 0.000 0.000 0.273 161 E C -1.634 175.011 176.600 0.075 0.000 0.918 161 E CA -0.471 55.987 56.400 0.096 0.000 0.773 161 E CB 2.589 32.338 29.700 0.082 0.000 1.275 161 E HN 0.318 nan 8.360 nan 0.000 0.451 162 S N 0.825 116.575 115.700 0.083 0.000 2.536 162 S HA 0.554 5.024 4.470 0.000 0.000 0.271 162 S C -1.578 173.072 174.600 0.083 0.000 1.134 162 S CA -0.578 57.665 58.200 0.071 0.000 0.897 162 S CB 1.366 64.606 63.200 0.067 0.000 1.094 162 S HN 0.223 nan 8.310 nan 0.000 0.473 163 V N 2.649 122.602 119.914 0.066 0.000 2.769 163 V HA 0.586 4.706 4.120 0.000 0.000 0.312 163 V C 0.565 176.705 176.094 0.077 0.000 1.061 163 V CA -0.750 61.591 62.300 0.067 0.000 0.931 163 V CB 1.951 33.775 31.823 0.001 0.000 1.010 163 V HN 0.857 nan 8.190 nan 0.000 0.433 164 T N 2.108 116.720 114.554 0.096 0.000 2.882 164 T HA 0.320 4.670 4.350 0.000 0.000 0.287 164 T C -0.038 174.760 174.700 0.163 0.000 1.014 164 T CA -0.123 62.038 62.100 0.101 0.000 1.049 164 T CB 1.002 69.909 68.868 0.065 0.000 1.001 164 T HN 0.762 nan 8.240 nan 0.000 0.525 165 E N 1.549 121.828 120.200 0.132 0.000 2.390 165 E HA 0.138 4.488 4.350 0.000 0.000 0.261 165 E C 0.079 176.608 176.600 -0.118 0.000 1.076 165 E CA 0.009 56.491 56.400 0.137 0.000 0.905 165 E CB 0.435 30.297 29.700 0.271 0.000 0.984 165 E HN 0.443 nan 8.360 nan 0.000 0.427 166 Q N 1.342 120.805 119.800 -0.562 0.000 2.330 166 Q HA -0.043 4.297 4.340 0.000 0.000 0.279 166 Q C -0.679 174.969 176.000 -0.586 0.000 1.024 166 Q CA 0.211 55.454 55.803 -0.933 0.000 0.900 166 Q CB 0.470 28.422 28.738 -1.310 0.000 1.221 166 Q HN 0.461 nan 8.270 nan 0.000 0.396 167 D N 0.290 120.440 120.400 -0.417 0.000 2.443 167 D HA -0.047 4.593 4.640 0.000 0.000 0.239 167 D C 0.591 176.798 176.300 -0.155 0.000 1.136 167 D CA 0.437 54.313 54.000 -0.207 0.000 0.879 167 D CB 0.789 41.485 40.800 -0.173 0.000 1.195 167 D HN 0.541 nan 8.370 nan 0.000 0.443 168 S N 2.224 117.902 115.700 -0.036 0.000 2.548 168 S HA 0.055 4.525 4.470 0.000 0.000 0.215 168 S C 1.025 175.626 174.600 0.002 0.000 0.976 168 S CA 0.043 58.261 58.200 0.029 0.000 0.908 168 S CB 0.198 63.460 63.200 0.102 0.000 0.781 168 S HN 0.437 nan 8.310 nan 0.000 0.519 169 K N 1.341 121.725 120.400 -0.027 0.000 2.286 169 K HA 0.103 4.423 4.320 0.000 0.000 0.203 169 K C 0.746 177.314 176.600 -0.053 0.000 1.078 169 K CA 1.048 57.319 56.287 -0.027 0.000 0.957 169 K CB -0.069 32.421 32.500 -0.016 0.000 1.018 169 K HN 0.480 nan 8.250 nan 0.000 0.484 170 D N -0.284 120.071 120.400 -0.075 0.000 2.433 170 D HA 0.073 4.713 4.640 0.000 0.000 0.211 170 D C -0.204 176.005 176.300 -0.152 0.000 1.114 170 D CA -0.106 53.839 54.000 -0.092 0.000 0.837 170 D CB 0.588 41.352 40.800 -0.061 0.000 0.984 170 D HN -0.120 nan 8.370 nan 0.000 0.505 171 S N -0.532 115.050 115.700 -0.197 0.000 3.698 171 S HA -0.159 4.311 4.470 0.000 0.000 0.338 171 S C 0.395 174.776 174.600 -0.366 0.000 1.089 171 S CA 0.981 59.001 58.200 -0.300 0.000 0.991 171 S CB -2.367 60.666 63.200 -0.277 0.000 0.909 171 S HN 0.862 nan 8.310 nan 0.000 0.485 172 T N -1.545 112.806 114.554 -0.339 0.000 2.948 172 T HA 0.794 5.144 4.350 0.000 0.000 0.285 172 T C -0.259 174.098 174.700 -0.571 0.000 1.019 172 T CA -0.676 61.236 62.100 -0.314 0.000 1.013 172 T CB 1.298 70.085 68.868 -0.136 0.000 1.117 172 T HN 0.189 nan 8.240 nan 0.000 0.533 173 Y N -0.699 119.344 120.300 -0.427 0.000 2.602 173 Y HA 0.699 5.249 4.550 0.000 0.000 0.330 173 Y C 0.666 176.092 175.900 -0.789 0.000 1.114 173 Y CA -0.860 56.873 58.100 -0.610 0.000 1.182 173 Y CB 2.555 40.581 38.460 -0.722 0.000 1.305 173 Y HN 0.753 nan 8.280 nan 0.000 0.502 174 S N 1.016 116.561 115.700 -0.260 0.000 2.556 174 S HA 0.668 5.138 4.470 0.000 0.000 0.271 174 S C -1.995 172.721 174.600 0.195 0.000 1.135 174 S CA -0.690 57.513 58.200 0.006 0.000 0.858 174 S CB 1.796 65.039 63.200 0.072 0.000 1.114 174 S HN 0.527 nan 8.310 nan 0.000 0.468 175 L N 2.338 123.781 121.223 0.367 0.000 2.455 175 L HA 0.829 5.169 4.340 0.000 0.000 0.264 175 L C -0.863 176.137 176.870 0.216 0.000 0.968 175 L CA -0.118 54.893 54.840 0.285 0.000 0.827 175 L CB 2.049 44.318 42.059 0.350 0.000 1.317 175 L HN 0.684 nan 8.230 nan 0.000 0.407 176 S N 2.655 118.457 115.700 0.171 0.000 2.500 176 S HA 0.723 5.193 4.470 0.000 0.000 0.301 176 S C -1.022 173.687 174.600 0.182 0.000 1.092 176 S CA -0.453 57.855 58.200 0.180 0.000 1.030 176 S CB 1.866 65.157 63.200 0.152 0.000 1.031 176 S HN 0.666 nan 8.310 nan 0.000 0.483 177 S N 2.580 118.428 115.700 0.248 0.000 2.552 177 S HA 0.639 5.109 4.470 0.000 0.000 0.314 177 S C -0.978 173.895 174.600 0.455 0.000 1.099 177 S CA -0.440 57.963 58.200 0.339 0.000 1.070 177 S CB 1.048 64.466 63.200 0.364 0.000 0.998 177 S HN 0.806 nan 8.310 nan 0.000 0.474 178 T N 5.478 120.194 114.554 0.270 0.000 2.821 178 T HA 0.317 4.667 4.350 0.000 0.000 0.307 178 T C -0.454 174.173 174.700 -0.122 0.000 1.034 178 T CA -0.371 61.788 62.100 0.100 0.000 0.953 178 T CB 0.554 69.447 68.868 0.041 0.000 0.968 178 T HN 0.544 nan 8.240 nan 0.000 0.462 179 L N 4.682 125.594 121.223 -0.518 0.000 2.369 179 L HA 0.382 4.722 4.340 0.000 0.000 0.279 179 L C -0.028 176.597 176.870 -0.409 0.000 1.108 179 L CA 0.688 55.063 54.840 -0.775 0.000 0.852 179 L CB 0.182 41.283 42.059 -1.596 0.000 1.169 179 L HN 0.511 nan 8.230 nan 0.000 0.452 180 T N 6.878 121.276 114.554 -0.260 0.000 2.779 180 T HA 0.739 5.089 4.350 0.000 0.000 0.280 180 T C -0.765 173.854 174.700 -0.135 0.000 0.987 180 T CA -0.389 61.605 62.100 -0.177 0.000 0.966 180 T CB 1.050 69.846 68.868 -0.120 0.000 0.933 180 T HN 0.475 nan 8.240 nan 0.000 0.442 181 L N 0.250 121.405 121.223 -0.112 0.000 2.491 181 L HA 0.833 5.173 4.340 0.000 0.000 0.254 181 L C 0.331 177.182 176.870 -0.031 0.000 1.048 181 L CA -1.330 53.477 54.840 -0.055 0.000 0.855 181 L CB 0.691 42.738 42.059 -0.020 0.000 1.466 181 L HN 0.569 nan 8.230 nan 0.000 0.409 182 S N -0.802 114.896 115.700 -0.003 0.000 2.580 182 S HA 0.195 4.665 4.470 0.000 0.000 0.266 182 S C 0.949 175.582 174.600 0.054 0.000 1.354 182 S CA 0.157 58.363 58.200 0.011 0.000 1.008 182 S CB 0.591 63.800 63.200 0.015 0.000 0.898 182 S HN 0.870 nan 8.310 nan 0.000 0.555 183 K N 1.038 121.469 120.400 0.052 0.000 2.044 183 K HA -0.204 4.116 4.320 0.000 0.000 0.210 183 K C 2.326 179.013 176.600 0.145 0.000 1.049 183 K CA 1.552 57.902 56.287 0.106 0.000 0.927 183 K CB -0.988 31.554 32.500 0.070 0.000 0.713 183 K HN 0.791 nan 8.250 nan 0.000 0.443 184 A N 1.684 124.559 122.820 0.092 0.000 1.873 184 A HA -0.233 4.087 4.320 0.000 0.000 0.218 184 A C 1.774 179.421 177.584 0.106 0.000 1.193 184 A CA 2.245 54.333 52.037 0.085 0.000 0.629 184 A CB -0.723 18.310 19.000 0.056 0.000 0.826 184 A HN 0.405 nan 8.150 nan 0.000 0.447 185 D N -1.962 118.497 120.400 0.098 0.000 2.117 185 D HA -0.139 4.501 4.640 0.000 0.000 0.197 185 D C 1.700 178.100 176.300 0.168 0.000 0.987 185 D CA 1.484 55.533 54.000 0.081 0.000 0.829 185 D CB -0.477 40.335 40.800 0.019 0.000 0.961 185 D HN 0.570 nan 8.370 nan 0.000 0.460 186 Y N 2.019 122.372 120.300 0.089 0.000 2.165 186 Y HA -0.191 4.359 4.550 0.000 0.000 0.286 186 Y C 1.913 177.951 175.900 0.230 0.000 1.155 186 Y CA 1.486 59.678 58.100 0.152 0.000 1.164 186 Y CB 0.015 38.479 38.460 0.007 0.000 0.978 186 Y HN -0.098 nan 8.280 nan 0.000 0.513 187 E N 0.557 120.800 120.200 0.072 0.000 2.274 187 E HA -0.146 4.204 4.350 0.000 0.000 0.194 187 E C 1.398 178.014 176.600 0.026 0.000 0.996 187 E CA 1.299 57.696 56.400 -0.005 0.000 0.840 187 E CB -0.212 29.526 29.700 0.064 0.000 0.772 187 E HN 0.724 nan 8.360 nan 0.000 0.491 188 K N -0.091 120.381 120.400 0.119 0.000 2.446 188 K HA 0.155 4.475 4.320 0.000 0.000 0.203 188 K C -0.168 176.513 176.600 0.134 0.000 1.027 188 K CA 0.005 56.374 56.287 0.137 0.000 1.166 188 K CB 0.165 32.765 32.500 0.166 0.000 0.869 188 K HN -0.073 nan 8.250 nan 0.000 0.504 189 H N -0.355 118.681 119.070 -0.056 0.000 2.806 189 H HA 0.282 4.838 4.556 0.000 0.000 0.367 189 H C -0.228 175.005 175.328 -0.158 0.000 1.136 189 H CA -0.901 55.068 56.048 -0.130 0.000 1.178 189 H CB 2.329 31.995 29.762 -0.158 0.000 1.718 189 H HN -0.067 nan 8.280 nan 0.000 0.540 190 K N 1.043 121.334 120.400 -0.182 0.000 2.225 190 K HA 0.257 4.577 4.320 0.000 0.000 0.204 190 K C -0.328 176.179 176.600 -0.155 0.000 1.047 190 K CA 0.355 56.578 56.287 -0.107 0.000 0.970 190 K CB 0.800 33.246 32.500 -0.089 0.000 0.939 190 K HN 0.306 nan 8.250 nan 0.000 0.472 191 V N 2.227 121.962 119.914 -0.298 0.000 2.498 191 V HA 0.226 4.346 4.120 0.000 0.000 0.279 191 V C -0.978 174.768 176.094 -0.581 0.000 1.048 191 V CA -0.434 61.685 62.300 -0.302 0.000 0.967 191 V CB 0.649 32.355 31.823 -0.195 0.000 0.988 191 V HN 0.117 nan 8.190 nan 0.000 0.473 192 Y N 2.609 122.686 120.300 -0.371 0.000 2.338 192 Y HA 0.727 5.277 4.550 0.000 0.000 0.333 192 Y C 0.229 175.992 175.900 -0.228 0.000 0.968 192 Y CA -0.434 57.477 58.100 -0.316 0.000 1.123 192 Y CB 2.077 40.189 38.460 -0.580 0.000 1.165 192 Y HN 0.764 nan 8.280 nan 0.000 0.452 193 A N 1.970 124.862 122.820 0.119 0.000 2.414 193 A HA 0.706 5.026 4.320 0.000 0.000 0.306 193 A C -1.488 176.088 177.584 -0.013 0.000 1.054 193 A CA -0.719 51.343 52.037 0.042 0.000 0.724 193 A CB 1.181 20.166 19.000 -0.025 0.000 1.267 193 A HN 0.827 nan 8.150 nan 0.000 0.418 194 c N 1.519 119.996 118.600 -0.205 0.000 2.345 194 c HA 0.741 5.311 4.570 0.000 0.000 0.323 194 c C -0.245 173.645 174.090 -0.334 0.000 1.276 194 c CA -0.266 55.741 56.329 -0.536 0.000 1.543 194 c CB 0.133 42.293 42.510 -0.584 0.000 2.211 194 c HN 0.909 nan 8.230 nan 0.000 0.493 195 E N 4.555 124.555 120.200 -0.332 0.000 2.186 195 E HA 0.529 4.879 4.350 0.000 0.000 0.255 195 E C -1.232 175.235 176.600 -0.221 0.000 0.881 195 E CA -0.317 55.953 56.400 -0.216 0.000 0.752 195 E CB 1.321 30.933 29.700 -0.147 0.000 1.176 195 E HN 0.640 nan 8.360 nan 0.000 0.421 196 V N 3.819 123.609 119.914 -0.207 0.000 2.439 196 V HA 0.329 4.449 4.120 0.000 0.000 0.282 196 V C 0.142 176.145 176.094 -0.153 0.000 1.039 196 V CA -0.332 61.841 62.300 -0.212 0.000 0.913 196 V CB 1.670 33.346 31.823 -0.244 0.000 0.983 196 V HN 0.684 nan 8.190 nan 0.000 0.460 197 T N 4.767 119.236 114.554 -0.140 0.000 2.807 197 T HA 0.560 4.910 4.350 0.000 0.000 0.279 197 T C -0.777 173.902 174.700 -0.035 0.000 0.993 197 T CA -0.304 61.750 62.100 -0.076 0.000 0.970 197 T CB 0.659 69.490 68.868 -0.062 0.000 0.950 197 T HN 0.847 nan 8.240 nan 0.000 0.441 198 H N 0.847 119.844 119.070 -0.122 0.000 3.017 198 H HA 0.240 4.796 4.556 0.000 0.000 0.346 198 H C 0.522 175.812 175.328 -0.064 0.000 1.286 198 H CA -0.654 55.325 56.048 -0.116 0.000 1.120 198 H CB 2.004 31.675 29.762 -0.152 0.000 1.860 198 H HN 0.571 nan 8.280 nan 0.000 0.542 199 Q N 1.627 121.309 119.800 -0.195 0.000 2.224 199 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 199 Q C 1.557 177.436 176.000 -0.201 0.000 0.970 199 Q CA 1.533 57.218 55.803 -0.197 0.000 0.865 199 Q CB -0.109 28.503 28.738 -0.211 0.000 0.922 199 Q HN 0.852 nan 8.270 nan 0.000 0.445 200 G N -0.006 108.601 108.800 -0.323 0.000 2.679 200 G HA2 0.007 3.967 3.960 0.000 0.000 0.212 200 G HA3 0.007 3.967 3.960 0.000 0.000 0.212 200 G C 0.246 175.121 174.900 -0.042 0.000 1.137 200 G CA 0.017 45.036 45.100 -0.135 0.000 0.787 200 G HN 0.095 nan 8.290 nan 0.000 0.534 201 L N 1.341 122.549 121.223 -0.025 0.000 2.296 201 L HA 0.319 4.659 4.340 0.000 0.000 0.286 201 L C 1.650 178.508 176.870 -0.021 0.000 1.023 201 L CA -0.508 54.325 54.840 -0.012 0.000 0.812 201 L CB 1.262 43.318 42.059 -0.004 0.000 1.223 201 L HN 0.155 nan 8.230 nan 0.000 0.421 202 S N 1.793 117.480 115.700 -0.021 0.000 2.382 202 S HA -0.025 4.445 4.470 0.000 0.000 0.228 202 S C 0.735 175.322 174.600 -0.022 0.000 1.027 202 S CA 0.809 58.997 58.200 -0.021 0.000 0.991 202 S CB -0.002 63.187 63.200 -0.018 0.000 0.823 202 S HN 0.695 nan 8.310 nan 0.000 0.469 203 S N 0.673 116.358 115.700 -0.025 0.000 2.667 203 S HA 0.732 5.202 4.470 0.000 0.000 0.292 203 S C -3.398 171.180 174.600 -0.036 0.000 1.126 203 S CA -1.831 56.352 58.200 -0.028 0.000 0.881 203 S CB 0.912 64.096 63.200 -0.028 0.000 1.132 203 S HN 0.111 nan 8.310 nan 0.000 0.492 204 P HA 0.296 nan 4.420 nan 0.000 0.267 204 P C -1.000 176.260 177.300 -0.067 0.000 1.205 204 P CA -0.284 62.782 63.100 -0.058 0.000 0.765 204 P CB 0.358 32.022 31.700 -0.060 0.000 0.828 205 V N 4.432 124.296 119.914 -0.084 0.000 2.481 205 V HA 0.333 4.453 4.120 0.000 0.000 0.286 205 V C 0.275 176.301 176.094 -0.113 0.000 1.042 205 V CA 0.173 62.417 62.300 -0.093 0.000 0.928 205 V CB 1.530 33.289 31.823 -0.107 0.000 0.986 205 V HN 0.551 nan 8.190 nan 0.000 0.462 206 T N 5.074 119.568 114.554 -0.101 0.000 2.840 206 T HA 0.477 4.827 4.350 0.000 0.000 0.287 206 T C -0.559 174.086 174.700 -0.091 0.000 0.991 206 T CA -0.765 61.273 62.100 -0.104 0.000 0.964 206 T CB 1.388 70.207 68.868 -0.081 0.000 0.954 206 T HN 0.405 nan 8.240 nan 0.000 0.438 207 K N 2.470 122.809 120.400 -0.100 0.000 2.235 207 K HA 0.739 5.059 4.320 0.000 0.000 0.266 207 K C -0.357 176.245 176.600 0.003 0.000 0.980 207 K CA -0.432 55.820 56.287 -0.059 0.000 0.849 207 K CB 1.216 33.662 32.500 -0.090 0.000 1.098 207 K HN 0.763 nan 8.250 nan 0.000 0.445 208 S N 1.981 117.713 115.700 0.052 0.000 2.607 208 S HA 0.842 5.312 4.470 0.000 0.000 0.273 208 S C -1.100 173.614 174.600 0.190 0.000 1.148 208 S CA -0.945 57.301 58.200 0.076 0.000 0.833 208 S CB 0.846 64.040 63.200 -0.011 0.000 1.130 208 S HN 0.432 nan 8.310 nan 0.000 0.470 209 F N -0.728 119.307 119.950 0.143 0.000 2.643 209 F HA 0.720 5.247 4.527 0.000 0.000 0.314 209 F C -1.239 174.669 175.800 0.180 0.000 1.096 209 F CA -1.126 56.958 58.000 0.140 0.000 0.953 209 F CB 1.063 40.151 39.000 0.146 0.000 1.345 209 F HN 0.671 nan 8.300 nan 0.000 0.468 210 N N 1.755 120.655 118.700 0.334 0.000 2.392 210 N HA 0.360 5.100 4.740 0.000 0.000 0.283 210 N C -0.809 174.938 175.510 0.396 0.000 1.003 210 N CA -1.062 52.129 53.050 0.235 0.000 0.892 210 N CB 2.089 40.649 38.487 0.121 0.000 1.193 210 N HN 0.543 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.722 120.500 0.370 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.266 56.100 0.277 0.000 0.921 211 R CB 0.000 30.346 30.300 0.076 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535