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 3eoa_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASKTIS KYLAWYQQKP GKAPKLLIYS DATA SEQUENCE GSTLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ HNEYPLTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.308 176.300 0.013 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 1.501 122.072 120.570 0.003 0.000 2.308 2 I HA 0.134 4.304 4.170 0.000 0.000 0.293 2 I C 0.575 176.695 176.117 0.005 0.000 1.078 2 I CA -0.336 60.964 61.300 -0.000 0.000 1.292 2 I CB 0.634 38.623 38.000 -0.018 0.000 1.423 2 I HN 0.203 nan 8.210 nan 0.000 0.493 3 Q N 7.721 127.532 119.800 0.019 0.000 2.304 3 Q HA 0.274 4.614 4.340 0.000 0.000 0.260 3 Q C -0.998 175.021 176.000 0.032 0.000 0.965 3 Q CA -0.163 55.658 55.803 0.030 0.000 0.898 3 Q CB 1.004 29.763 28.738 0.036 0.000 1.196 3 Q HN 0.500 nan 8.270 nan 0.000 0.402 4 M N 3.969 123.592 119.600 0.039 0.000 2.044 4 M HA 0.265 4.745 4.480 0.000 0.000 0.333 4 M C -1.029 175.311 176.300 0.067 0.000 1.004 4 M CA -0.312 55.012 55.300 0.039 0.000 0.954 4 M CB 1.202 33.811 32.600 0.014 0.000 1.468 4 M HN 0.635 nan 8.290 nan 0.000 0.414 5 T N 3.159 117.757 114.554 0.073 0.000 2.767 5 T HA 0.443 4.794 4.350 0.000 0.000 0.284 5 T C -0.144 174.618 174.700 0.103 0.000 0.973 5 T CA -0.427 61.723 62.100 0.083 0.000 0.996 5 T CB 1.674 70.587 68.868 0.074 0.000 0.927 5 T HN 0.544 nan 8.240 nan 0.000 0.456 6 Q N 1.961 121.828 119.800 0.111 0.000 2.342 6 Q HA 0.644 4.984 4.340 0.000 0.000 0.267 6 Q C -1.022 175.051 176.000 0.121 0.000 1.038 6 Q CA -0.682 55.205 55.803 0.139 0.000 0.832 6 Q CB 1.308 30.134 28.738 0.146 0.000 1.323 6 Q HN 0.824 nan 8.270 nan 0.000 0.448 7 S N 2.784 118.564 115.700 0.134 0.000 2.543 7 S HA 0.665 5.135 4.470 0.000 0.000 0.271 7 S C -2.901 171.757 174.600 0.098 0.000 1.148 7 S CA -1.197 57.063 58.200 0.101 0.000 0.914 7 S CB 1.959 65.209 63.200 0.083 0.000 1.096 7 S HN 0.449 nan 8.310 nan 0.000 0.471 8 P HA 0.393 nan 4.420 nan 0.000 0.279 8 P C 0.393 177.735 177.300 0.071 0.000 1.282 8 P CA -0.502 62.638 63.100 0.066 0.000 0.788 8 P CB 0.638 32.370 31.700 0.054 0.000 1.139 9 S N -1.300 114.437 115.700 0.062 0.000 2.406 9 S HA 0.057 4.527 4.470 0.000 0.000 0.224 9 S C 0.834 175.470 174.600 0.060 0.000 1.030 9 S CA 0.675 58.910 58.200 0.058 0.000 0.958 9 S CB -0.167 63.066 63.200 0.054 0.000 0.811 9 S HN 0.513 nan 8.310 nan 0.000 0.489 10 S N 0.111 115.850 115.700 0.065 0.000 2.634 10 S HA 0.815 5.285 4.470 0.000 0.000 0.296 10 S C -0.999 173.649 174.600 0.080 0.000 1.104 10 S CA -0.721 57.526 58.200 0.078 0.000 0.920 10 S CB 2.365 65.612 63.200 0.077 0.000 1.111 10 S HN 0.337 nan 8.310 nan 0.000 0.493 11 L N 1.481 122.764 121.223 0.099 0.000 2.591 11 L HA 0.676 5.016 4.340 0.000 0.000 0.257 11 L C -1.678 175.264 176.870 0.119 0.000 0.935 11 L CA -0.109 54.784 54.840 0.090 0.000 0.873 11 L CB 1.933 44.033 42.059 0.069 0.000 1.397 11 L HN 0.893 nan 8.230 nan 0.000 0.414 12 S N 2.914 118.677 115.700 0.105 0.000 2.575 12 S HA 0.985 5.455 4.470 0.000 0.000 0.278 12 S C -0.899 173.754 174.600 0.089 0.000 1.139 12 S CA -0.077 58.200 58.200 0.127 0.000 0.954 12 S CB 1.879 65.178 63.200 0.165 0.000 1.054 12 S HN 1.099 nan 8.310 nan 0.000 0.483 13 A N 2.081 124.946 122.820 0.074 0.000 2.527 13 A HA 0.920 5.240 4.320 0.000 0.000 0.293 13 A C -0.118 177.480 177.584 0.024 0.000 1.117 13 A CA -0.883 51.176 52.037 0.038 0.000 0.723 13 A CB 1.361 20.366 19.000 0.009 0.000 1.313 13 A HN 0.863 nan 8.150 nan 0.000 0.411 14 S N -0.452 115.249 115.700 0.003 0.000 2.617 14 S HA 0.397 4.867 4.470 0.000 0.000 0.269 14 S C 0.189 174.771 174.600 -0.030 0.000 1.292 14 S CA -0.529 57.660 58.200 -0.020 0.000 1.010 14 S CB 1.140 64.329 63.200 -0.020 0.000 0.944 14 S HN 0.659 nan 8.310 nan 0.000 0.536 15 V N 2.413 122.301 119.914 -0.042 0.000 2.458 15 V HA 0.399 4.519 4.120 0.000 0.000 0.287 15 V C 1.416 177.485 176.094 -0.042 0.000 1.009 15 V CA 1.563 63.838 62.300 -0.042 0.000 1.091 15 V CB -0.363 31.432 31.823 -0.047 0.000 0.960 15 V HN 1.271 nan 8.190 nan 0.000 0.476 16 G N 4.144 112.915 108.800 -0.049 0.000 2.307 16 G HA2 -0.176 3.785 3.960 0.000 0.000 0.210 16 G HA3 -0.176 3.785 3.960 0.000 0.000 0.210 16 G C 0.016 174.881 174.900 -0.059 0.000 1.005 16 G CA -0.090 44.978 45.100 -0.053 0.000 0.634 16 G HN 0.644 nan 8.290 nan 0.000 0.496 17 D N 0.536 120.905 120.400 -0.052 0.000 2.390 17 D HA 0.380 5.020 4.640 0.000 0.000 0.236 17 D C 0.888 177.142 176.300 -0.076 0.000 1.189 17 D CA 0.164 54.132 54.000 -0.053 0.000 0.887 17 D CB 0.389 41.166 40.800 -0.038 0.000 1.198 17 D HN 0.440 nan 8.370 nan 0.000 0.444 18 R N 0.682 121.138 120.500 -0.074 0.000 2.221 18 R HA 0.399 4.740 4.340 0.000 0.000 0.327 18 R C -1.342 174.900 176.300 -0.097 0.000 1.033 18 R CA -0.518 55.525 56.100 -0.095 0.000 0.887 18 R CB 0.489 30.741 30.300 -0.081 0.000 1.057 18 R HN 0.124 nan 8.270 nan 0.000 0.455 19 V N 4.366 124.200 119.914 -0.135 0.000 2.357 19 V HA 0.292 4.412 4.120 0.000 0.000 0.284 19 V C -0.301 175.693 176.094 -0.166 0.000 1.018 19 V CA -0.479 61.739 62.300 -0.137 0.000 0.841 19 V CB 1.811 33.539 31.823 -0.158 0.000 0.991 19 V HN 0.801 nan 8.190 nan 0.000 0.437 20 T N 6.969 121.448 114.554 -0.125 0.000 2.792 20 T HA 0.690 5.040 4.350 0.000 0.000 0.280 20 T C -0.308 174.331 174.700 -0.102 0.000 0.990 20 T CA -0.180 61.843 62.100 -0.130 0.000 0.960 20 T CB 0.957 69.771 68.868 -0.089 0.000 0.939 20 T HN 0.649 nan 8.240 nan 0.000 0.439 21 I N 0.757 121.245 120.570 -0.136 0.000 2.646 21 I HA 0.853 5.024 4.170 0.000 0.000 0.299 21 I C -0.010 176.124 176.117 0.029 0.000 1.036 21 I CA -0.900 60.370 61.300 -0.050 0.000 1.074 21 I CB 2.464 40.435 38.000 -0.049 0.000 1.258 21 I HN 0.580 nan 8.210 nan 0.000 0.430 22 T N 2.066 116.709 114.554 0.148 0.000 2.918 22 T HA 0.629 4.980 4.350 0.000 0.000 0.286 22 T C -0.757 174.165 174.700 0.371 0.000 1.026 22 T CA -0.713 61.534 62.100 0.245 0.000 1.031 22 T CB 1.560 70.520 68.868 0.154 0.000 1.046 22 T HN 0.935 nan 8.240 nan 0.000 0.479 23 c N 3.467 122.325 118.600 0.432 0.000 2.446 23 c HA 0.824 5.394 4.570 0.000 0.000 0.329 23 c C -0.443 173.819 174.090 0.286 0.000 1.166 23 c CA -0.689 55.828 56.329 0.314 0.000 1.341 23 c CB 0.352 42.965 42.510 0.172 0.000 1.970 23 c HN 1.273 nan 8.230 nan 0.000 0.452 24 R N 4.611 125.225 120.500 0.190 0.000 2.460 24 R HA 0.815 5.156 4.340 0.000 0.000 0.303 24 R C -0.517 175.865 176.300 0.137 0.000 0.968 24 R CA 0.062 56.261 56.100 0.165 0.000 0.889 24 R CB 1.415 31.779 30.300 0.108 0.000 1.123 24 R HN 0.963 nan 8.270 nan 0.000 0.455 25 A N 2.451 125.363 122.820 0.153 0.000 2.305 25 A HA 0.337 4.658 4.320 0.000 0.000 0.322 25 A C 0.814 178.441 177.584 0.071 0.000 1.187 25 A CA -0.202 51.901 52.037 0.110 0.000 0.825 25 A CB 1.093 20.186 19.000 0.155 0.000 1.164 25 A HN 1.044 nan 8.150 nan 0.000 0.498 26 S N 1.243 116.973 115.700 0.050 0.000 2.423 26 S HA 0.018 4.488 4.470 0.000 0.000 0.231 26 S C 0.706 175.326 174.600 0.032 0.000 1.014 26 S CA 1.260 59.483 58.200 0.038 0.000 0.965 26 S CB -0.155 63.064 63.200 0.031 0.000 0.785 26 S HN 0.620 nan 8.310 nan 0.000 0.495 27 K N 0.765 121.185 120.400 0.034 0.000 2.433 27 K HA 0.494 4.814 4.320 0.000 0.000 0.252 27 K C -0.589 176.036 176.600 0.041 0.000 1.015 27 K CA -0.489 55.816 56.287 0.029 0.000 0.860 27 K CB 1.826 34.338 32.500 0.021 0.000 1.359 27 K HN 0.057 nan 8.250 nan 0.000 0.452 28 T N 0.805 115.379 114.554 0.033 0.000 2.928 28 T HA 0.266 4.617 4.350 0.000 0.000 0.305 28 T C 0.821 175.553 174.700 0.053 0.000 1.035 28 T CA 0.020 62.145 62.100 0.042 0.000 1.145 28 T CB -0.123 68.757 68.868 0.020 0.000 0.963 28 T HN 0.514 nan 8.240 nan 0.000 0.545 29 I N 1.877 122.502 120.570 0.091 0.000 3.813 29 I HA 0.416 4.586 4.170 0.000 0.000 0.323 29 I C 0.612 176.778 176.117 0.082 0.000 1.536 29 I CA -0.666 60.679 61.300 0.074 0.000 1.083 29 I CB -0.321 37.704 38.000 0.043 0.000 1.265 29 I HN 0.829 nan 8.210 nan 0.000 0.507 30 S N 3.479 119.216 115.700 0.062 0.000 3.330 30 S HA -0.319 4.151 4.470 0.000 0.000 0.630 30 S C 0.995 175.595 174.600 -0.001 0.000 2.776 30 S CA 2.051 60.236 58.200 -0.026 0.000 3.494 30 S CB -0.783 62.359 63.200 -0.097 0.000 0.291 30 S HN 0.884 nan 8.310 nan 0.000 1.451 31 K N 0.414 120.656 120.400 -0.263 0.000 2.437 31 K HA 0.217 4.538 4.320 0.000 0.000 0.198 31 K C 0.166 176.611 176.600 -0.259 0.000 1.024 31 K CA 0.328 56.535 56.287 -0.133 0.000 1.148 31 K CB -0.257 32.115 32.500 -0.213 0.000 0.860 31 K HN 0.564 nan 8.250 nan 0.000 0.515 32 Y N 1.798 121.980 120.300 -0.197 0.000 2.636 32 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 32 Y C -0.532 174.893 175.900 -0.793 0.000 1.286 32 Y CA -1.139 56.569 58.100 -0.654 0.000 1.688 32 Y CB 0.322 38.326 38.460 -0.760 0.000 1.662 32 Y HN 0.098 nan 8.280 nan 0.000 0.465 33 L N 1.894 122.896 121.223 -0.368 0.000 2.386 33 L HA 0.891 5.231 4.340 0.000 0.000 0.271 33 L C -0.737 176.103 176.870 -0.050 0.000 0.993 33 L CA -0.580 54.025 54.840 -0.393 0.000 0.819 33 L CB 1.530 42.935 42.059 -1.090 0.000 1.294 33 L HN 0.324 nan 8.230 nan 0.000 0.414 34 A N 3.266 126.016 122.820 -0.116 0.000 2.330 34 A HA 0.820 5.140 4.320 0.000 0.000 0.329 34 A C -1.956 175.363 177.584 -0.442 0.000 1.135 34 A CA -0.440 51.481 52.037 -0.193 0.000 0.817 34 A CB 0.763 19.597 19.000 -0.277 0.000 1.269 34 A HN 0.719 nan 8.150 nan 0.000 0.469 35 W N -0.057 121.097 121.300 -0.244 0.000 2.702 35 W HA 0.650 5.310 4.660 0.000 0.000 0.331 35 W C -1.198 175.137 176.519 -0.306 0.000 1.049 35 W CA 0.024 57.301 57.345 -0.113 0.000 1.230 35 W CB 1.566 31.026 29.460 0.001 0.000 1.408 35 W HN 0.624 nan 8.180 nan 0.000 0.492 36 Y N 0.943 121.493 120.300 0.417 0.000 2.524 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 36 Y C -0.129 175.907 175.900 0.227 0.000 1.012 36 Y CA -1.343 56.918 58.100 0.269 0.000 1.068 36 Y CB 2.208 40.805 38.460 0.229 0.000 1.249 36 Y HN 0.292 nan 8.280 nan 0.000 0.468 37 Q N 2.684 122.594 119.800 0.184 0.000 2.363 37 Q HA 0.291 4.631 4.340 0.000 0.000 0.265 37 Q C -1.508 174.416 176.000 -0.127 0.000 1.032 37 Q CA -0.651 55.046 55.803 -0.177 0.000 0.746 37 Q CB 1.285 29.896 28.738 -0.211 0.000 1.237 37 Q HN 0.747 nan 8.270 nan 0.000 0.475 38 Q N 3.578 123.291 119.800 -0.144 0.000 2.290 38 Q HA 0.367 4.708 4.340 0.000 0.000 0.259 38 Q C -1.158 174.724 176.000 -0.196 0.000 0.941 38 Q CA -0.375 55.378 55.803 -0.083 0.000 0.912 38 Q CB 1.294 30.072 28.738 0.065 0.000 1.244 38 Q HN 0.498 nan 8.270 nan 0.000 0.441 39 K N 3.573 123.886 120.400 -0.145 0.000 2.166 39 K HA 0.523 4.843 4.320 0.000 0.000 0.245 39 K C -2.439 174.122 176.600 -0.065 0.000 0.967 39 K CA -2.061 54.133 56.287 -0.155 0.000 0.863 39 K CB 1.196 33.647 32.500 -0.081 0.000 1.107 39 K HN 0.478 nan 8.250 nan 0.000 0.436 40 P HA -0.095 nan 4.420 nan 0.000 0.262 40 P C 0.479 177.800 177.300 0.035 0.000 1.182 40 P CA 0.796 63.928 63.100 0.053 0.000 0.761 40 P CB 0.219 32.011 31.700 0.154 0.000 0.795 41 G N 2.169 110.981 108.800 0.020 0.000 2.187 41 G HA2 -0.280 3.680 3.960 0.000 0.000 0.261 41 G HA3 -0.280 3.680 3.960 0.000 0.000 0.261 41 G C 0.021 174.918 174.900 -0.005 0.000 1.000 41 G CA 0.468 45.573 45.100 0.008 0.000 0.718 41 G HN 0.605 nan 8.290 nan 0.000 0.519 42 K N -0.525 119.866 120.400 -0.015 0.000 2.400 42 K HA 0.784 5.104 4.320 0.000 0.000 0.246 42 K C 0.415 176.989 176.600 -0.043 0.000 0.995 42 K CA -0.372 55.901 56.287 -0.024 0.000 0.840 42 K CB 1.919 34.409 32.500 -0.017 0.000 1.293 42 K HN 0.456 nan 8.250 nan 0.000 0.445 43 A N 1.892 124.684 122.820 -0.046 0.000 2.332 43 A HA 0.431 4.751 4.320 0.000 0.000 0.258 43 A C -2.314 175.237 177.584 -0.055 0.000 1.087 43 A CA -1.110 50.886 52.037 -0.068 0.000 0.802 43 A CB -0.441 18.522 19.000 -0.062 0.000 1.042 43 A HN 0.381 nan 8.150 nan 0.000 0.489 44 P HA 0.211 nan 4.420 nan 0.000 0.272 44 P C -0.618 176.731 177.300 0.081 0.000 1.223 44 P CA -0.047 63.049 63.100 -0.007 0.000 0.784 44 P CB 0.473 32.114 31.700 -0.097 0.000 0.923 45 K N 1.602 122.081 120.400 0.132 0.000 2.221 45 K HA 0.387 4.707 4.320 0.000 0.000 0.258 45 K C -0.323 176.390 176.600 0.189 0.000 0.944 45 K CA -0.981 55.377 56.287 0.119 0.000 0.823 45 K CB 1.362 33.870 32.500 0.014 0.000 1.113 45 K HN 0.464 nan 8.250 nan 0.000 0.431 46 L N 5.288 126.590 121.223 0.133 0.000 2.410 46 L HA 0.054 4.394 4.340 0.000 0.000 0.273 46 L C 0.745 177.572 176.870 -0.073 0.000 1.144 46 L CA 0.203 55.022 54.840 -0.035 0.000 0.863 46 L CB 0.441 42.496 42.059 -0.006 0.000 1.140 46 L HN 0.672 nan 8.230 nan 0.000 0.463 47 L N 5.474 126.629 121.223 -0.113 0.000 2.433 47 L HA 0.283 4.623 4.340 0.000 0.000 0.200 47 L C -0.119 176.724 176.870 -0.045 0.000 1.059 47 L CA 0.298 55.055 54.840 -0.138 0.000 0.835 47 L CB 0.441 42.376 42.059 -0.206 0.000 1.076 47 L HN 0.467 nan 8.230 nan 0.000 0.481 48 I N -1.043 119.539 120.570 0.019 0.000 2.686 48 I HA 0.280 4.450 4.170 0.000 0.000 0.295 48 I C -1.184 174.985 176.117 0.086 0.000 1.114 48 I CA -0.581 60.750 61.300 0.052 0.000 1.038 48 I CB 2.317 40.405 38.000 0.148 0.000 1.238 48 I HN -0.028 nan 8.210 nan 0.000 0.420 49 Y N 1.956 122.272 120.300 0.027 0.000 2.576 49 Y HA 0.620 5.170 4.550 0.000 0.000 0.346 49 Y C 0.389 176.397 175.900 0.180 0.000 1.018 49 Y CA -1.356 56.753 58.100 0.015 0.000 1.050 49 Y CB 1.593 39.984 38.460 -0.114 0.000 1.280 49 Y HN 0.621 nan 8.280 nan 0.000 0.474 50 S N 0.054 116.117 115.700 0.605 0.000 3.559 50 S HA -0.106 4.364 4.470 0.000 0.000 0.369 50 S C 1.139 175.826 174.600 0.145 0.000 0.987 50 S CA 1.093 59.553 58.200 0.434 0.000 1.187 50 S CB -2.344 61.180 63.200 0.539 0.000 0.914 50 S HN 2.699 nan 8.310 nan 0.000 0.480 51 G N 0.451 109.332 108.800 0.135 0.000 2.498 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 51 G C 0.707 175.731 174.900 0.206 0.000 1.156 51 G CA 0.808 46.022 45.100 0.190 0.000 0.680 51 G HN 2.184 nan 8.290 nan 0.000 0.512 52 S N -1.234 114.514 115.700 0.079 0.000 2.800 52 S HA 0.348 4.818 4.470 0.000 0.000 0.266 52 S C 0.186 174.737 174.600 -0.081 0.000 1.029 52 S CA 0.930 59.143 58.200 0.022 0.000 1.302 52 S CB 0.696 63.914 63.200 0.029 0.000 1.212 52 S HN 0.793 nan 8.310 nan 0.000 0.683 53 T N 3.678 118.100 114.554 -0.220 0.000 2.761 53 T HA 0.371 4.721 4.350 0.000 0.000 0.296 53 T C -0.112 174.340 174.700 -0.414 0.000 0.934 53 T CA -0.269 61.584 62.100 -0.413 0.000 1.091 53 T CB 0.758 69.138 68.868 -0.812 0.000 0.896 53 T HN 0.319 nan 8.240 nan 0.000 0.515 54 L N 3.625 124.726 121.223 -0.203 0.000 2.410 54 L HA 0.197 4.537 4.340 0.000 0.000 0.273 54 L C 0.623 177.462 176.870 -0.051 0.000 1.144 54 L CA -0.436 54.349 54.840 -0.091 0.000 0.863 54 L CB 1.027 43.074 42.059 -0.020 0.000 1.140 54 L HN 0.662 nan 8.230 nan 0.000 0.463 55 Q N 3.444 123.260 119.800 0.026 0.000 2.314 55 Q HA 0.052 4.393 4.340 0.000 0.000 0.258 55 Q C -0.030 176.023 176.000 0.089 0.000 0.954 55 Q CA 0.268 56.158 55.803 0.145 0.000 0.890 55 Q CB 1.213 30.035 28.738 0.141 0.000 1.210 55 Q HN 0.624 nan 8.270 nan 0.000 0.410 56 S N 3.032 118.796 115.700 0.105 0.000 2.642 56 S HA 0.243 4.714 4.470 0.000 0.000 0.308 56 S C 1.059 175.687 174.600 0.047 0.000 1.255 56 S CA 1.348 59.589 58.200 0.068 0.000 1.057 56 S CB -0.641 62.597 63.200 0.063 0.000 0.785 56 S HN 1.272 nan 8.310 nan 0.000 0.500 57 G N 2.866 111.690 108.800 0.041 0.000 2.225 57 G HA2 -0.243 3.718 3.960 0.000 0.000 0.254 57 G HA3 -0.243 3.718 3.960 0.000 0.000 0.254 57 G C 0.146 175.069 174.900 0.038 0.000 0.988 57 G CA 0.086 45.207 45.100 0.036 0.000 0.625 57 G HN 1.096 nan 8.290 nan 0.000 0.527 58 V N 2.800 122.735 119.914 0.035 0.000 2.583 58 V HA 0.434 4.554 4.120 0.000 0.000 0.287 58 V C -0.981 175.174 176.094 0.102 0.000 1.051 58 V CA -1.227 61.093 62.300 0.034 0.000 1.010 58 V CB 1.053 32.858 31.823 -0.030 0.000 0.988 58 V HN 0.179 nan 8.190 nan 0.000 0.478 59 P HA 0.008 nan 4.420 nan 0.000 0.269 59 P C 0.656 178.090 177.300 0.225 0.000 1.205 59 P CA 0.184 63.408 63.100 0.207 0.000 0.780 59 P CB 0.369 32.241 31.700 0.286 0.000 0.858 60 S N 0.879 116.648 115.700 0.114 0.000 2.575 60 S HA -0.012 4.458 4.470 0.000 0.000 0.215 60 S C 1.366 175.976 174.600 0.016 0.000 0.966 60 S CA -0.302 57.941 58.200 0.071 0.000 0.911 60 S CB -0.483 62.736 63.200 0.032 0.000 0.780 60 S HN 0.500 nan 8.310 nan 0.000 0.514 61 R N 0.102 120.576 120.500 -0.044 0.000 2.189 61 R HA 0.133 4.473 4.340 0.000 0.000 0.223 61 R C -0.371 175.749 176.300 -0.299 0.000 1.092 61 R CA 0.358 56.335 56.100 -0.204 0.000 0.989 61 R CB -0.645 29.470 30.300 -0.310 0.000 0.876 61 R HN 0.399 nan 8.270 nan 0.000 0.457 62 F N 2.300 122.212 119.950 -0.064 0.000 2.427 62 F HA 0.235 4.763 4.527 0.000 0.000 0.352 62 F C 0.523 176.261 175.800 -0.104 0.000 1.100 62 F CA -0.035 57.907 58.000 -0.096 0.000 1.191 62 F CB 1.420 40.386 39.000 -0.058 0.000 1.128 62 F HN 0.113 nan 8.300 nan 0.000 0.533 63 S N 1.736 117.445 115.700 0.015 0.000 2.547 63 S HA 0.884 5.354 4.470 0.000 0.000 0.270 63 S C -0.801 173.735 174.600 -0.105 0.000 1.150 63 S CA -0.761 57.418 58.200 -0.034 0.000 0.850 63 S CB 1.622 64.795 63.200 -0.045 0.000 1.118 63 S HN 0.932 nan 8.310 nan 0.000 0.461 64 G N 0.324 109.086 108.800 -0.064 0.000 2.533 64 G HA2 0.815 4.775 3.960 0.000 0.000 0.304 64 G HA3 0.815 4.775 3.960 0.000 0.000 0.304 64 G C -0.748 174.185 174.900 0.056 0.000 1.263 64 G CA -0.398 44.680 45.100 -0.038 0.000 0.964 64 G HN 1.781 nan 8.290 nan 0.000 0.479 65 S N -1.283 114.491 115.700 0.123 0.000 2.596 65 S HA 0.947 5.417 4.470 0.000 0.000 0.270 65 S C -0.198 174.516 174.600 0.189 0.000 1.155 65 S CA 0.163 58.437 58.200 0.123 0.000 0.827 65 S CB 1.685 64.907 63.200 0.036 0.000 1.130 65 S HN 2.688 nan 8.310 nan 0.000 0.467 66 G N -0.094 108.752 108.800 0.077 0.000 2.357 66 G HA2 0.448 4.408 3.960 0.000 0.000 0.643 66 G HA3 0.448 4.408 3.960 0.000 0.000 0.643 66 G C -0.744 173.975 174.900 -0.302 0.000 1.358 66 G CA -0.079 44.913 45.100 -0.180 0.000 0.986 66 G HN 1.911 nan 8.290 nan 0.000 0.620 67 S N -1.063 114.234 115.700 -0.671 0.000 2.552 67 S HA 0.820 5.291 4.470 0.000 0.000 0.272 67 S C 0.973 175.300 174.600 -0.455 0.000 1.150 67 S CA 1.362 59.314 58.200 -0.413 0.000 0.849 67 S CB 1.016 64.126 63.200 -0.150 0.000 1.113 67 S HN 2.987 nan 8.310 nan 0.000 0.458 68 G N 2.614 111.318 108.800 -0.159 0.000 4.886 68 G HA2 -0.341 3.619 3.960 0.000 0.000 0.305 68 G HA3 -0.341 3.619 3.960 0.000 0.000 0.305 68 G C 0.908 175.800 174.900 -0.012 0.000 1.483 68 G CA 1.431 46.487 45.100 -0.074 0.000 1.029 68 G HN 1.973 nan 8.290 nan 0.000 0.746 69 T N -2.735 111.733 114.554 -0.143 0.000 2.992 69 T HA 0.378 4.728 4.350 0.000 0.000 0.255 69 T C -0.044 174.633 174.700 -0.040 0.000 0.938 69 T CA 0.975 63.077 62.100 0.002 0.000 0.895 69 T CB 0.845 69.716 68.868 0.006 0.000 1.221 69 T HN 0.492 nan 8.240 nan 0.000 0.512 70 D N 1.150 121.347 120.400 -0.337 0.000 2.408 70 D HA 0.585 5.225 4.640 0.000 0.000 0.243 70 D C -1.363 174.660 176.300 -0.462 0.000 1.075 70 D CA -0.244 53.629 54.000 -0.213 0.000 0.832 70 D CB 1.634 42.358 40.800 -0.127 0.000 1.162 70 D HN 0.226 nan 8.370 nan 0.000 0.515 71 F N 0.186 120.211 119.950 0.125 0.000 2.603 71 F HA 0.495 5.022 4.527 0.000 0.000 0.317 71 F C 0.616 176.569 175.800 0.255 0.000 1.066 71 F CA -0.801 57.317 58.000 0.197 0.000 0.941 71 F CB 2.233 41.400 39.000 0.278 0.000 1.291 71 F HN 0.055 nan 8.300 nan 0.000 0.472 72 T N -0.068 114.716 114.554 0.384 0.000 2.909 72 T HA 0.716 5.066 4.350 0.000 0.000 0.299 72 T C -1.686 172.935 174.700 -0.133 0.000 1.073 72 T CA -0.734 61.455 62.100 0.150 0.000 0.999 72 T CB 1.791 70.677 68.868 0.031 0.000 1.098 72 T HN 0.668 nan 8.240 nan 0.000 0.477 73 L N 2.731 123.606 121.223 -0.580 0.000 2.305 73 L HA 0.771 5.111 4.340 0.000 0.000 0.284 73 L C -0.066 176.512 176.870 -0.486 0.000 1.013 73 L CA -0.021 54.291 54.840 -0.879 0.000 0.819 73 L CB 1.834 42.804 42.059 -1.815 0.000 1.227 73 L HN 1.092 nan 8.230 nan 0.000 0.417 74 T N 4.500 118.855 114.554 -0.331 0.000 2.812 74 T HA 0.593 4.943 4.350 0.000 0.000 0.282 74 T C -0.291 174.246 174.700 -0.273 0.000 0.990 74 T CA -0.511 61.435 62.100 -0.257 0.000 0.960 74 T CB 0.498 69.260 68.868 -0.176 0.000 0.948 74 T HN 0.471 nan 8.240 nan 0.000 0.438 75 I N 4.886 125.255 120.570 -0.335 0.000 2.312 75 I HA 0.208 4.378 4.170 0.000 0.000 0.291 75 I C 1.794 177.724 176.117 -0.312 0.000 1.031 75 I CA -0.590 60.435 61.300 -0.458 0.000 1.293 75 I CB 1.542 39.221 38.000 -0.536 0.000 1.403 75 I HN 0.921 nan 8.210 nan 0.000 0.484 76 S N 3.228 118.757 115.700 -0.285 0.000 2.406 76 S HA -0.071 4.399 4.470 0.000 0.000 0.228 76 S C 0.947 175.451 174.600 -0.160 0.000 1.020 76 S CA 0.604 58.693 58.200 -0.185 0.000 0.965 76 S CB 0.103 63.215 63.200 -0.146 0.000 0.798 76 S HN 0.616 nan 8.310 nan 0.000 0.488 77 S N 0.660 116.246 115.700 -0.189 0.000 2.571 77 S HA 0.466 4.936 4.470 0.000 0.000 0.238 77 S C -0.861 173.648 174.600 -0.152 0.000 1.153 77 S CA -0.835 57.281 58.200 -0.140 0.000 1.141 77 S CB 0.302 63.439 63.200 -0.105 0.000 1.133 77 S HN 0.459 nan 8.310 nan 0.000 0.464 78 L N 3.906 125.049 121.223 -0.133 0.000 2.559 78 L HA 0.348 4.688 4.340 0.000 0.000 0.282 78 L C 0.073 176.907 176.870 -0.061 0.000 1.232 78 L CA 1.366 56.144 54.840 -0.104 0.000 0.885 78 L CB 0.563 42.584 42.059 -0.064 0.000 1.131 78 L HN 0.757 nan 8.230 nan 0.000 0.498 79 Q N 5.129 124.912 119.800 -0.028 0.000 2.394 79 Q HA 0.448 4.788 4.340 0.000 0.000 0.273 79 Q C -1.946 174.079 176.000 0.042 0.000 1.089 79 Q CA -1.647 54.157 55.803 0.002 0.000 0.812 79 Q CB 2.159 30.904 28.738 0.011 0.000 1.353 79 Q HN 0.332 nan 8.270 nan 0.000 0.438 80 P HA -0.217 nan 4.420 nan 0.000 0.217 80 P C -0.350 177.004 177.300 0.091 0.000 1.148 80 P CA 1.483 64.600 63.100 0.028 0.000 0.834 80 P CB 0.391 32.085 31.700 -0.010 0.000 0.783 81 E N -1.394 118.869 120.200 0.104 0.000 2.481 81 E HA -0.055 4.296 4.350 0.000 0.000 0.195 81 E C 1.004 177.726 176.600 0.203 0.000 1.047 81 E CA 0.509 56.995 56.400 0.144 0.000 0.867 81 E CB -0.845 28.922 29.700 0.112 0.000 0.858 81 E HN 0.273 nan 8.360 nan 0.000 0.513 82 D N 0.341 120.874 120.400 0.222 0.000 2.363 82 D HA -0.049 4.591 4.640 0.000 0.000 0.226 82 D C -0.257 176.248 176.300 0.342 0.000 1.020 82 D CA 0.036 54.224 54.000 0.315 0.000 0.892 82 D CB -0.326 40.614 40.800 0.234 0.000 0.900 82 D HN 0.172 nan 8.370 nan 0.000 0.531 83 F N 1.869 121.907 119.950 0.146 0.000 2.571 83 F HA 0.298 4.825 4.527 0.000 0.000 0.390 83 F C 0.108 175.965 175.800 0.094 0.000 1.043 83 F CA -0.496 57.578 58.000 0.122 0.000 1.164 83 F CB 0.055 39.086 39.000 0.051 0.000 1.049 83 F HN -0.044 nan 8.300 nan 0.000 0.552 84 A N 3.786 126.264 122.820 -0.570 0.000 2.515 84 A HA 0.590 4.910 4.320 0.000 0.000 0.292 84 A C -0.981 176.292 177.584 -0.519 0.000 1.065 84 A CA -0.824 50.785 52.037 -0.714 0.000 0.641 84 A CB 0.756 19.339 19.000 -0.695 0.000 1.306 84 A HN 0.542 nan 8.150 nan 0.000 0.441 85 T N 1.481 115.733 114.554 -0.503 0.000 2.758 85 T HA 0.583 4.933 4.350 0.000 0.000 0.285 85 T C -1.314 173.126 174.700 -0.432 0.000 0.981 85 T CA 0.306 62.203 62.100 -0.338 0.000 0.965 85 T CB -0.002 68.713 68.868 -0.255 0.000 0.927 85 T HN 0.339 nan 8.240 nan 0.000 0.448 86 Y N 2.257 122.473 120.300 -0.140 0.000 2.326 86 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 86 Y C -0.207 175.697 175.900 0.006 0.000 1.023 86 Y CA -0.956 57.181 58.100 0.061 0.000 1.143 86 Y CB 0.774 39.334 38.460 0.166 0.000 1.183 86 Y HN 0.583 nan 8.280 nan 0.000 0.485 87 Y N 1.771 122.335 120.300 0.440 0.000 2.429 87 Y HA 0.533 5.084 4.550 0.000 0.000 0.342 87 Y C -0.000 176.065 175.900 0.275 0.000 1.004 87 Y CA -1.253 57.054 58.100 0.345 0.000 1.075 87 Y CB 1.456 40.083 38.460 0.278 0.000 1.214 87 Y HN 0.712 nan 8.280 nan 0.000 0.455 88 c N 2.151 120.806 118.600 0.092 0.000 2.355 88 c HA 0.709 5.279 4.570 0.000 0.000 0.332 88 c C -0.653 173.350 174.090 -0.145 0.000 1.255 88 c CA -0.726 55.321 56.329 -0.470 0.000 1.792 88 c CB 1.002 42.816 42.510 -1.160 0.000 2.300 88 c HN 0.862 nan 8.230 nan 0.000 0.515 89 Q N 2.288 121.959 119.800 -0.214 0.000 2.337 89 Q HA 0.455 4.795 4.340 0.000 0.000 0.270 89 Q C -1.071 174.770 176.000 -0.264 0.000 1.043 89 Q CA -0.088 55.530 55.803 -0.307 0.000 0.794 89 Q CB 2.075 30.596 28.738 -0.363 0.000 1.281 89 Q HN 0.954 nan 8.270 nan 0.000 0.446 90 Q N 2.002 121.640 119.800 -0.271 0.000 2.267 90 Q HA 0.223 4.563 4.340 0.000 0.000 0.255 90 Q C -0.935 174.987 176.000 -0.130 0.000 0.923 90 Q CA 0.117 55.797 55.803 -0.206 0.000 0.925 90 Q CB 0.469 29.093 28.738 -0.191 0.000 1.195 90 Q HN 0.701 nan 8.270 nan 0.000 0.417 91 H N 0.467 119.419 119.070 -0.197 0.000 2.474 91 H HA 0.415 4.971 4.556 0.000 0.000 0.250 91 H C -0.283 174.903 175.328 -0.238 0.000 1.307 91 H CA -0.638 55.273 56.048 -0.229 0.000 1.058 91 H CB 0.202 29.848 29.762 -0.194 0.000 1.693 91 H HN 0.769 nan 8.280 nan 0.000 0.552 92 N N 1.138 119.686 118.700 -0.254 0.000 2.463 92 N HA -0.021 4.719 4.740 0.000 0.000 0.183 92 N C -0.185 175.185 175.510 -0.232 0.000 1.064 92 N CA 0.542 53.477 53.050 -0.192 0.000 0.879 92 N CB 1.071 39.527 38.487 -0.052 0.000 1.148 92 N HN 0.784 nan 8.380 nan 0.000 0.451 93 E N -1.116 118.919 120.200 -0.274 0.000 2.430 93 E HA 0.250 4.600 4.350 0.000 0.000 0.279 93 E C -1.572 174.813 176.600 -0.360 0.000 1.003 93 E CA -0.860 55.361 56.400 -0.299 0.000 0.801 93 E CB 0.716 30.352 29.700 -0.105 0.000 1.313 93 E HN -0.013 nan 8.360 nan 0.000 0.459 94 Y N 0.613 120.894 120.300 -0.033 0.000 2.320 94 Y HA 0.393 4.944 4.550 0.000 0.000 0.324 94 Y C -1.666 174.220 175.900 -0.022 0.000 1.190 94 Y CA -1.769 56.312 58.100 -0.031 0.000 1.215 94 Y CB 0.438 38.882 38.460 -0.027 0.000 1.221 94 Y HN 0.394 nan 8.280 nan 0.000 0.486 95 P HA 0.177 nan 4.420 nan 0.000 0.274 95 P C -0.947 176.380 177.300 0.046 0.000 1.237 95 P CA -0.430 62.753 63.100 0.138 0.000 0.793 95 P CB 0.991 32.740 31.700 0.082 0.000 0.977 96 L N 1.658 122.905 121.223 0.040 0.000 2.455 96 L HA 0.221 4.561 4.340 0.000 0.000 0.272 96 L C 1.049 177.844 176.870 -0.125 0.000 1.174 96 L CA 0.172 54.950 54.840 -0.103 0.000 0.869 96 L CB -0.057 41.932 42.059 -0.117 0.000 1.130 96 L HN 0.532 nan 8.230 nan 0.000 0.474 97 T N -0.576 113.849 114.554 -0.215 0.000 2.887 97 T HA 0.679 5.029 4.350 0.000 0.000 0.288 97 T C -0.609 173.916 174.700 -0.291 0.000 1.021 97 T CA -0.698 61.323 62.100 -0.131 0.000 1.000 97 T CB 1.588 70.431 68.868 -0.042 0.000 1.034 97 T HN 0.128 nan 8.240 nan 0.000 0.467 98 F N 0.395 120.331 119.950 -0.022 0.000 2.507 98 F HA 0.678 5.205 4.527 0.000 0.000 0.327 98 F C 1.245 177.068 175.800 0.038 0.000 1.068 98 F CA -0.626 57.370 58.000 -0.008 0.000 0.965 98 F CB 1.633 40.598 39.000 -0.059 0.000 1.192 98 F HN 0.989 nan 8.300 nan 0.000 0.476 99 G N 0.721 109.676 108.800 0.259 0.000 2.634 99 G HA2 0.203 4.163 3.960 0.000 0.000 0.255 99 G HA3 0.203 4.163 3.960 0.000 0.000 0.255 99 G C 0.476 175.570 174.900 0.323 0.000 1.205 99 G CA -0.423 44.807 45.100 0.216 0.000 0.884 99 G HN 0.664 nan 8.290 nan 0.000 0.549 100 Q N 0.151 120.086 119.800 0.225 0.000 2.451 100 Q HA 0.246 4.587 4.340 0.000 0.000 0.206 100 Q C 0.781 176.897 176.000 0.193 0.000 0.947 100 Q CA 1.008 56.946 55.803 0.225 0.000 0.937 100 Q CB -0.289 28.532 28.738 0.138 0.000 1.025 100 Q HN 1.835 nan 8.270 nan 0.000 0.511 101 G N -0.042 108.784 108.800 0.043 0.000 2.629 101 G HA2 -0.100 3.860 3.960 0.000 0.000 0.686 101 G HA3 -0.100 3.860 3.960 0.000 0.000 0.686 101 G C -1.029 173.786 174.900 -0.142 0.000 1.232 101 G CA -0.332 44.530 45.100 -0.396 0.000 0.803 101 G HN 0.191 nan 8.290 nan 0.000 0.638 102 T N 1.617 116.095 114.554 -0.128 0.000 2.949 102 T HA 0.465 4.815 4.350 0.000 0.000 0.300 102 T C 0.053 174.782 174.700 0.049 0.000 0.988 102 T CA -0.659 61.457 62.100 0.027 0.000 0.993 102 T CB 1.587 70.528 68.868 0.122 0.000 0.984 102 T HN 0.669 nan 8.240 nan 0.000 0.442 103 K N 3.125 123.553 120.400 0.046 0.000 2.312 103 K HA 0.438 4.758 4.320 0.000 0.000 0.287 103 K C -0.734 175.954 176.600 0.148 0.000 1.062 103 K CA -0.370 55.959 56.287 0.071 0.000 0.934 103 K CB 0.510 33.061 32.500 0.084 0.000 1.027 103 K HN 0.330 nan 8.250 nan 0.000 0.478 104 V N 5.240 125.274 119.914 0.200 0.000 2.294 104 V HA 0.186 4.306 4.120 0.000 0.000 0.272 104 V C -0.195 176.092 176.094 0.323 0.000 1.027 104 V CA -0.566 61.877 62.300 0.239 0.000 0.823 104 V CB 0.923 32.911 31.823 0.275 0.000 1.030 104 V HN 0.812 nan 8.190 nan 0.000 0.457 105 E N 3.547 123.937 120.200 0.318 0.000 2.239 105 E HA 0.673 5.024 4.350 0.000 0.000 0.261 105 E C -0.880 175.873 176.600 0.254 0.000 1.016 105 E CA -0.728 55.904 56.400 0.387 0.000 0.882 105 E CB 2.216 32.140 29.700 0.374 0.000 1.190 105 E HN 0.532 nan 8.360 nan 0.000 0.415 106 I N 1.341 122.034 120.570 0.205 0.000 2.474 106 I HA 0.285 4.455 4.170 0.000 0.000 0.294 106 I C -0.155 175.998 176.117 0.061 0.000 1.005 106 I CA -0.847 60.507 61.300 0.091 0.000 1.113 106 I CB 1.412 39.416 38.000 0.006 0.000 1.289 106 I HN 0.115 nan 8.210 nan 0.000 0.436 107 K N 6.202 126.614 120.400 0.020 0.000 2.143 107 K HA 0.634 4.954 4.320 0.000 0.000 0.272 107 K C -0.550 175.895 176.600 -0.259 0.000 1.001 107 K CA -0.552 55.725 56.287 -0.017 0.000 0.915 107 K CB 1.909 34.454 32.500 0.076 0.000 1.047 107 K HN 0.694 nan 8.250 nan 0.000 0.458 108 R N -1.331 118.853 120.500 -0.527 0.000 2.747 108 R HA 0.281 4.621 4.340 0.000 0.000 0.272 108 R C -0.656 175.512 176.300 -0.220 0.000 1.032 108 R CA -0.954 54.899 56.100 -0.412 0.000 0.896 108 R CB 0.042 30.036 30.300 -0.511 0.000 1.253 108 R HN 0.553 nan 8.270 nan 0.000 0.461 109 T N -0.739 113.761 114.554 -0.090 0.000 2.906 109 T HA 0.168 4.518 4.350 0.000 0.000 0.320 109 T C 0.667 175.444 174.700 0.128 0.000 1.088 109 T CA -0.683 61.433 62.100 0.028 0.000 1.120 109 T CB 0.514 69.392 68.868 0.017 0.000 1.000 109 T HN 0.317 nan 8.240 nan 0.000 0.550 110 V N 1.889 121.913 119.914 0.183 0.000 2.572 110 V HA 0.490 4.610 4.120 0.000 0.000 0.291 110 V C 0.731 176.957 176.094 0.221 0.000 1.039 110 V CA -0.301 62.152 62.300 0.255 0.000 1.055 110 V CB 0.080 31.996 31.823 0.155 0.000 0.969 110 V HN 1.227 nan 8.190 nan 0.000 0.482 111 A N 4.605 127.611 122.820 0.311 0.000 2.330 111 A HA 0.845 5.165 4.320 0.000 0.000 0.313 111 A C 0.153 177.936 177.584 0.331 0.000 1.124 111 A CA -0.328 51.861 52.037 0.252 0.000 0.774 111 A CB 1.163 20.286 19.000 0.206 0.000 1.198 111 A HN 1.248 nan 8.150 nan 0.000 0.465 112 A N 4.174 127.136 122.820 0.236 0.000 2.407 112 A HA 0.650 4.971 4.320 0.000 0.000 0.248 112 A C -2.207 175.437 177.584 0.100 0.000 1.082 112 A CA -1.137 51.028 52.037 0.212 0.000 0.785 112 A CB -0.351 18.721 19.000 0.119 0.000 1.020 112 A HN 0.619 nan 8.150 nan 0.000 0.489 113 P HA 0.212 nan 4.420 nan 0.000 0.274 113 P C -0.558 176.698 177.300 -0.074 0.000 1.231 113 P CA -0.202 62.859 63.100 -0.064 0.000 0.790 113 P CB 0.920 32.376 31.700 -0.407 0.000 0.951 114 S N 0.672 116.350 115.700 -0.037 0.000 2.513 114 S HA 0.351 4.821 4.470 0.000 0.000 0.276 114 S C 0.185 174.589 174.600 -0.327 0.000 1.254 114 S CA -0.593 57.491 58.200 -0.193 0.000 1.053 114 S CB 0.556 63.691 63.200 -0.108 0.000 0.958 114 S HN 0.201 nan 8.310 nan 0.000 0.491 115 V N 3.824 123.427 119.914 -0.517 0.000 2.547 115 V HA 0.608 4.728 4.120 0.000 0.000 0.299 115 V C -0.824 174.835 176.094 -0.725 0.000 1.040 115 V CA -0.583 61.459 62.300 -0.431 0.000 0.913 115 V CB 0.749 32.403 31.823 -0.282 0.000 0.992 115 V HN 0.799 nan 8.190 nan 0.000 0.449 116 F N 3.766 123.684 119.950 -0.054 0.000 2.569 116 F HA 0.636 5.163 4.527 0.000 0.000 0.312 116 F C -0.333 175.379 175.800 -0.148 0.000 1.109 116 F CA -0.503 57.410 58.000 -0.144 0.000 0.919 116 F CB 2.050 40.950 39.000 -0.167 0.000 1.211 116 F HN 0.341 nan 8.300 nan 0.000 0.446 117 I N 3.130 123.677 120.570 -0.039 0.000 2.433 117 I HA 0.531 4.702 4.170 0.000 0.000 0.292 117 I C -1.634 174.398 176.117 -0.141 0.000 1.001 117 I CA -0.563 60.775 61.300 0.063 0.000 1.119 117 I CB 1.002 39.132 38.000 0.217 0.000 1.289 117 I HN 0.444 nan 8.210 nan 0.000 0.438 118 F N 8.228 128.296 119.950 0.197 0.000 2.402 118 F HA 0.530 5.057 4.527 0.000 0.000 0.355 118 F C -2.129 173.634 175.800 -0.062 0.000 1.123 118 F CA -2.155 55.871 58.000 0.044 0.000 1.021 118 F CB 1.066 40.092 39.000 0.043 0.000 1.160 118 F HN 0.301 nan 8.300 nan 0.000 0.451 119 P HA 0.155 nan 4.420 nan 0.000 0.272 119 P C -2.386 174.786 177.300 -0.213 0.000 1.230 119 P CA -0.900 61.824 63.100 -0.628 0.000 0.788 119 P CB 0.067 31.171 31.700 -0.994 0.000 0.949 120 P HA 0.023 nan 4.420 nan 0.000 0.273 120 P C -0.437 176.766 177.300 -0.161 0.000 1.252 120 P CA 0.118 63.079 63.100 -0.231 0.000 0.809 120 P CB 0.145 31.575 31.700 -0.449 0.000 1.017 121 S N -1.272 114.347 115.700 -0.136 0.000 2.473 121 S HA 0.288 4.759 4.470 0.000 0.000 0.307 121 S C 0.420 174.972 174.600 -0.079 0.000 1.094 121 S CA -0.572 57.574 58.200 -0.090 0.000 1.070 121 S CB 1.144 64.299 63.200 -0.075 0.000 1.019 121 S HN 0.203 nan 8.310 nan 0.000 0.480 122 D N 1.652 122.021 120.400 -0.050 0.000 2.220 122 D HA -0.182 4.458 4.640 0.000 0.000 0.198 122 D C 1.539 177.819 176.300 -0.033 0.000 1.001 122 D CA 1.545 55.527 54.000 -0.030 0.000 0.875 122 D CB -0.003 40.790 40.800 -0.013 0.000 0.921 122 D HN 0.841 nan 8.370 nan 0.000 0.454 123 E N -0.179 119.998 120.200 -0.039 0.000 2.268 123 E HA -0.172 4.179 4.350 0.000 0.000 0.195 123 E C 1.781 178.354 176.600 -0.044 0.000 0.995 123 E CA 0.561 56.939 56.400 -0.036 0.000 0.836 123 E CB 0.159 29.837 29.700 -0.036 0.000 0.763 123 E HN 0.386 nan 8.360 nan 0.000 0.491 124 Q N -0.193 119.570 119.800 -0.062 0.000 2.226 124 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 124 Q C 2.101 178.057 176.000 -0.073 0.000 0.945 124 Q CA 0.164 55.923 55.803 -0.073 0.000 0.861 124 Q CB 0.241 28.920 28.738 -0.097 0.000 0.953 124 Q HN 0.207 nan 8.270 nan 0.000 0.490 125 L N 0.978 122.152 121.223 -0.082 0.000 2.275 125 L HA -0.073 4.267 4.340 0.000 0.000 0.215 125 L C 2.128 178.984 176.870 -0.023 0.000 1.119 125 L CA 1.180 55.983 54.840 -0.062 0.000 0.790 125 L CB -0.309 41.718 42.059 -0.052 0.000 0.919 125 L HN 0.017 nan 8.230 nan 0.000 0.443 126 K N -0.109 120.278 120.400 -0.022 0.000 2.574 126 K HA -0.093 4.228 4.320 0.000 0.000 0.193 126 K C 1.897 178.490 176.600 -0.012 0.000 1.035 126 K CA 1.006 57.286 56.287 -0.011 0.000 0.982 126 K CB 0.062 32.554 32.500 -0.012 0.000 0.795 126 K HN 0.476 nan 8.250 nan 0.000 0.491 127 S N -2.592 113.096 115.700 -0.020 0.000 2.505 127 S HA 0.211 4.681 4.470 0.000 0.000 0.216 127 S C 1.175 175.767 174.600 -0.014 0.000 1.018 127 S CA 0.213 58.402 58.200 -0.018 0.000 0.911 127 S CB 1.009 64.193 63.200 -0.026 0.000 0.818 127 S HN 0.313 nan 8.310 nan 0.000 0.497 128 G N 0.071 108.862 108.800 -0.014 0.000 2.175 128 G HA2 -0.081 3.879 3.960 0.000 0.000 0.182 128 G HA3 -0.081 3.879 3.960 0.000 0.000 0.182 128 G C -0.008 174.885 174.900 -0.011 0.000 1.003 128 G CA -0.045 45.053 45.100 -0.004 0.000 0.666 128 G HN 0.661 nan 8.290 nan 0.000 0.506 129 T N 0.244 114.775 114.554 -0.038 0.000 2.893 129 T HA 0.763 5.113 4.350 0.000 0.000 0.293 129 T C -0.340 174.287 174.700 -0.122 0.000 1.027 129 T CA 0.330 62.394 62.100 -0.060 0.000 0.988 129 T CB 2.041 70.876 68.868 -0.055 0.000 1.043 129 T HN 1.455 nan 8.240 nan 0.000 0.461 130 A N 1.986 124.705 122.820 -0.167 0.000 2.311 130 A HA 0.707 5.028 4.320 0.000 0.000 0.306 130 A C -0.155 177.274 177.584 -0.259 0.000 1.189 130 A CA -0.692 51.149 52.037 -0.328 0.000 0.791 130 A CB 0.799 19.402 19.000 -0.662 0.000 1.172 130 A HN 0.648 nan 8.150 nan 0.000 0.481 131 S N 1.578 117.143 115.700 -0.224 0.000 2.420 131 S HA 0.455 4.925 4.470 0.000 0.000 0.313 131 S C -0.090 174.424 174.600 -0.143 0.000 1.079 131 S CA -0.455 57.644 58.200 -0.168 0.000 1.104 131 S CB 0.990 64.121 63.200 -0.115 0.000 0.969 131 S HN 0.570 nan 8.310 nan 0.000 0.471 132 V N 4.301 124.126 119.914 -0.149 0.000 2.383 132 V HA 0.418 4.538 4.120 0.000 0.000 0.275 132 V C -0.074 176.105 176.094 0.142 0.000 1.036 132 V CA -0.655 61.656 62.300 0.019 0.000 0.889 132 V CB 1.149 33.002 31.823 0.051 0.000 0.985 132 V HN 0.615 nan 8.190 nan 0.000 0.459 133 V N 4.251 124.393 119.914 0.380 0.000 2.448 133 V HA 0.370 4.490 4.120 0.000 0.000 0.295 133 V C -0.097 176.390 176.094 0.656 0.000 1.025 133 V CA -0.456 62.124 62.300 0.468 0.000 0.859 133 V CB 1.697 33.664 31.823 0.240 0.000 0.988 133 V HN 1.016 nan 8.190 nan 0.000 0.431 134 c N 6.872 125.847 118.600 0.625 0.000 2.329 134 c HA 0.811 5.381 4.570 0.000 0.000 0.329 134 c C -0.396 173.874 174.090 0.300 0.000 1.275 134 c CA -0.572 55.958 56.329 0.335 0.000 1.726 134 c CB 0.541 42.992 42.510 -0.098 0.000 2.291 134 c HN 0.854 nan 8.230 nan 0.000 0.514 135 L N 7.388 128.809 121.223 0.329 0.000 2.325 135 L HA 0.672 5.012 4.340 0.000 0.000 0.281 135 L C -1.013 176.008 176.870 0.252 0.000 1.004 135 L CA -0.113 54.927 54.840 0.333 0.000 0.823 135 L CB 1.209 43.550 42.059 0.471 0.000 1.236 135 L HN 0.646 nan 8.230 nan 0.000 0.415 136 L N 4.893 126.230 121.223 0.192 0.000 2.262 136 L HA 0.511 4.851 4.340 0.000 0.000 0.288 136 L C -0.079 176.989 176.870 0.330 0.000 1.035 136 L CA -0.336 54.582 54.840 0.131 0.000 0.820 136 L CB 0.745 42.745 42.059 -0.099 0.000 1.204 136 L HN 0.668 nan 8.230 nan 0.000 0.424 137 N N 4.001 122.885 118.700 0.307 0.000 2.400 137 N HA 0.184 4.925 4.740 0.000 0.000 0.288 137 N C -0.797 174.882 175.510 0.282 0.000 1.024 137 N CA -0.529 52.708 53.050 0.312 0.000 0.894 137 N CB 0.855 39.554 38.487 0.352 0.000 1.173 137 N HN 0.598 nan 8.380 nan 0.000 0.487 138 N N 2.226 121.041 118.700 0.192 0.000 2.537 138 N HA -0.219 4.521 4.740 0.000 0.000 0.286 138 N C -1.378 174.242 175.510 0.184 0.000 1.245 138 N CA 1.005 54.113 53.050 0.096 0.000 0.704 138 N CB -1.413 37.122 38.487 0.081 0.000 0.910 138 N HN 0.490 nan 8.380 nan 0.000 0.542 139 F N -0.885 119.106 119.950 0.067 0.000 2.613 139 F HA 0.831 5.359 4.527 0.000 0.000 0.314 139 F C -0.877 175.085 175.800 0.269 0.000 1.075 139 F CA -1.343 56.698 58.000 0.067 0.000 0.945 139 F CB 1.590 40.453 39.000 -0.229 0.000 1.310 139 F HN 0.091 nan 8.300 nan 0.000 0.467 140 Y N 2.475 123.015 120.300 0.400 0.000 2.482 140 Y HA 0.552 5.102 4.550 0.000 0.000 0.334 140 Y C -2.875 173.296 175.900 0.453 0.000 1.091 140 Y CA -2.128 56.192 58.100 0.367 0.000 1.027 140 Y CB 2.604 41.177 38.460 0.188 0.000 1.306 140 Y HN 0.528 nan 8.280 nan 0.000 0.446 141 P HA 0.122 nan 4.420 nan 0.000 0.286 141 P C 0.077 177.340 177.300 -0.062 0.000 1.293 141 P CA -0.082 62.586 63.100 -0.720 0.000 0.770 141 P CB 0.962 32.346 31.700 -0.528 0.000 1.206 142 R N -0.605 119.707 120.500 -0.312 0.000 2.313 142 R HA 0.003 4.343 4.340 0.000 0.000 0.199 142 R C -0.235 176.083 176.300 0.030 0.000 0.958 142 R CA 0.496 56.381 56.100 -0.358 0.000 1.047 142 R CB -0.058 29.649 30.300 -0.989 0.000 0.955 142 R HN 0.461 nan 8.270 nan 0.000 0.481 143 E N 0.241 120.491 120.200 0.082 0.000 2.081 143 E HA 0.362 4.712 4.350 0.000 0.000 0.281 143 E C -1.133 175.565 176.600 0.163 0.000 0.986 143 E CA -0.141 56.306 56.400 0.078 0.000 0.796 143 E CB 1.766 31.465 29.700 -0.002 0.000 1.085 143 E HN 0.200 nan 8.360 nan 0.000 0.398 144 A N 3.524 126.385 122.820 0.068 0.000 2.449 144 A HA 0.599 4.920 4.320 0.000 0.000 0.302 144 A C -1.011 176.533 177.584 -0.067 0.000 1.048 144 A CA -0.923 51.080 52.037 -0.057 0.000 0.708 144 A CB 1.240 19.979 19.000 -0.435 0.000 1.274 144 A HN 0.446 nan 8.150 nan 0.000 0.410 145 K N 2.123 122.477 120.400 -0.077 0.000 2.240 145 K HA 0.612 4.932 4.320 0.000 0.000 0.271 145 K C -1.393 175.143 176.600 -0.106 0.000 1.018 145 K CA -0.331 55.917 56.287 -0.066 0.000 0.874 145 K CB 1.262 33.734 32.500 -0.047 0.000 1.098 145 K HN 0.416 nan 8.250 nan 0.000 0.458 146 V N 4.183 124.040 119.914 -0.095 0.000 2.472 146 V HA 0.259 4.379 4.120 0.000 0.000 0.290 146 V C -0.653 175.362 176.094 -0.132 0.000 1.037 146 V CA -0.580 61.624 62.300 -0.160 0.000 0.908 146 V CB 1.451 33.180 31.823 -0.157 0.000 0.985 146 V HN 0.819 nan 8.190 nan 0.000 0.454 147 Q N 3.558 123.234 119.800 -0.206 0.000 2.397 147 Q HA 0.362 4.703 4.340 0.000 0.000 0.260 147 Q C -1.589 174.327 176.000 -0.141 0.000 1.002 147 Q CA -0.286 55.453 55.803 -0.107 0.000 0.716 147 Q CB 1.079 29.774 28.738 -0.072 0.000 1.258 147 Q HN 0.700 nan 8.270 nan 0.000 0.477 148 W N 3.404 124.707 121.300 0.005 0.000 2.238 148 W HA 0.380 5.040 4.660 0.000 0.000 0.321 148 W C 0.110 176.618 176.519 -0.019 0.000 1.293 148 W CA -0.179 57.174 57.345 0.013 0.000 1.204 148 W CB 0.888 30.370 29.460 0.037 0.000 1.167 148 W HN 0.287 nan 8.180 nan 0.000 0.553 149 K N 2.337 122.872 120.400 0.224 0.000 2.443 149 K HA 0.533 4.853 4.320 0.000 0.000 0.252 149 K C -1.432 175.154 176.600 -0.024 0.000 0.933 149 K CA -0.979 55.345 56.287 0.062 0.000 0.792 149 K CB 2.387 34.881 32.500 -0.009 0.000 1.185 149 K HN 0.109 nan 8.250 nan 0.000 0.425 150 V N 3.696 123.520 119.914 -0.149 0.000 2.304 150 V HA 0.107 4.227 4.120 0.000 0.000 0.278 150 V C -0.474 175.410 176.094 -0.350 0.000 1.018 150 V CA -0.554 61.504 62.300 -0.404 0.000 0.814 150 V CB 0.981 32.504 31.823 -0.499 0.000 1.021 150 V HN 0.881 nan 8.190 nan 0.000 0.440 151 D N 4.275 124.489 120.400 -0.308 0.000 2.699 151 D HA -0.228 4.412 4.640 0.000 0.000 0.239 151 D C 1.021 177.259 176.300 -0.102 0.000 1.136 151 D CA 1.259 55.163 54.000 -0.159 0.000 0.668 151 D CB -0.937 39.830 40.800 -0.055 0.000 1.060 151 D HN 0.960 nan 8.370 nan 0.000 0.429 152 N N -2.654 115.986 118.700 -0.101 0.000 2.863 152 N HA -0.275 4.465 4.740 0.000 0.000 0.245 152 N C 0.162 175.638 175.510 -0.056 0.000 1.001 152 N CA 0.904 53.915 53.050 -0.066 0.000 0.901 152 N CB -0.586 37.872 38.487 -0.049 0.000 1.124 152 N HN 0.468 nan 8.380 nan 0.000 0.582 153 A N 1.053 123.828 122.820 -0.075 0.000 2.320 153 A HA 0.500 4.820 4.320 0.000 0.000 0.287 153 A C 0.266 177.825 177.584 -0.041 0.000 1.181 153 A CA -0.292 51.709 52.037 -0.060 0.000 0.831 153 A CB 0.647 19.597 19.000 -0.083 0.000 1.102 153 A HN 0.291 nan 8.150 nan 0.000 0.513 154 L N 2.009 123.222 121.223 -0.016 0.000 2.462 154 L HA 0.202 4.543 4.340 0.000 0.000 0.272 154 L C 0.350 177.234 176.870 0.023 0.000 1.166 154 L CA 0.389 55.236 54.840 0.012 0.000 0.880 154 L CB 0.622 42.687 42.059 0.011 0.000 1.142 154 L HN 0.783 nan 8.230 nan 0.000 0.473 155 Q N 2.676 122.516 119.800 0.067 0.000 2.271 155 Q HA 0.604 4.944 4.340 0.000 0.000 0.258 155 Q C -1.066 174.985 176.000 0.085 0.000 0.936 155 Q CA -0.029 55.815 55.803 0.068 0.000 0.909 155 Q CB 1.743 30.540 28.738 0.099 0.000 1.253 155 Q HN 0.590 nan 8.270 nan 0.000 0.440 156 S N 1.725 117.454 115.700 0.048 0.000 2.566 156 S HA 0.619 5.090 4.470 0.000 0.000 0.273 156 S C 0.144 174.761 174.600 0.029 0.000 1.157 156 S CA 0.288 58.518 58.200 0.049 0.000 0.938 156 S CB 0.845 64.069 63.200 0.039 0.000 1.087 156 S HN 1.070 nan 8.310 nan 0.000 0.474 157 G N 3.981 112.800 108.800 0.032 0.000 2.217 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 157 G C 0.195 175.098 174.900 0.004 0.000 0.990 157 G CA 0.407 45.518 45.100 0.019 0.000 0.627 157 G HN 1.349 nan 8.290 nan 0.000 0.522 158 N N 0.358 119.052 118.700 -0.010 0.000 2.401 158 N HA 0.398 5.138 4.740 0.000 0.000 0.264 158 N C -0.044 175.412 175.510 -0.090 0.000 1.238 158 N CA 0.454 53.478 53.050 -0.044 0.000 0.889 158 N CB 0.397 38.853 38.487 -0.051 0.000 1.196 158 N HN 0.321 nan 8.380 nan 0.000 0.511 159 S N -0.322 115.354 115.700 -0.040 0.000 2.600 159 S HA 0.564 5.035 4.470 0.000 0.000 0.300 159 S C -0.716 173.906 174.600 0.038 0.000 1.087 159 S CA -0.761 57.422 58.200 -0.030 0.000 0.965 159 S CB 2.405 65.675 63.200 0.116 0.000 1.089 159 S HN 0.214 nan 8.310 nan 0.000 0.496 160 Q N 0.464 120.306 119.800 0.070 0.000 2.309 160 Q HA 0.394 4.734 4.340 0.000 0.000 0.273 160 Q C -1.423 174.653 176.000 0.127 0.000 1.040 160 Q CA -0.424 55.428 55.803 0.082 0.000 0.834 160 Q CB 2.667 31.431 28.738 0.044 0.000 1.345 160 Q HN 0.646 nan 8.270 nan 0.000 0.414 161 E N 0.512 120.783 120.200 0.117 0.000 2.249 161 E HA 0.681 5.031 4.350 0.000 0.000 0.263 161 E C -1.160 175.501 176.600 0.102 0.000 0.950 161 E CA -0.636 55.840 56.400 0.127 0.000 0.827 161 E CB 2.253 32.025 29.700 0.119 0.000 1.220 161 E HN 0.264 nan 8.360 nan 0.000 0.411 162 S N 0.814 116.580 115.700 0.111 0.000 2.626 162 S HA 0.317 4.788 4.470 0.000 0.000 0.275 162 S C -1.456 173.212 174.600 0.114 0.000 1.175 162 S CA -0.622 57.637 58.200 0.098 0.000 0.982 162 S CB 1.063 64.314 63.200 0.085 0.000 1.093 162 S HN 0.229 nan 8.310 nan 0.000 0.472 163 V N 4.215 124.193 119.914 0.106 0.000 2.483 163 V HA 0.557 4.677 4.120 0.000 0.000 0.295 163 V C 0.852 177.016 176.094 0.115 0.000 1.035 163 V CA -0.802 61.569 62.300 0.119 0.000 0.896 163 V CB 1.615 33.490 31.823 0.087 0.000 0.986 163 V HN 0.968 nan 8.190 nan 0.000 0.447 164 T N 1.429 116.054 114.554 0.118 0.000 2.802 164 T HA 0.264 4.614 4.350 0.000 0.000 0.305 164 T C 0.042 174.829 174.700 0.146 0.000 1.053 164 T CA -0.655 61.505 62.100 0.101 0.000 1.058 164 T CB 0.686 69.584 68.868 0.049 0.000 0.988 164 T HN 0.625 nan 8.240 nan 0.000 0.539 165 E N 0.906 121.175 120.200 0.116 0.000 2.390 165 E HA 0.045 4.395 4.350 0.000 0.000 0.261 165 E C 0.282 176.762 176.600 -0.199 0.000 1.076 165 E CA -0.224 56.253 56.400 0.129 0.000 0.905 165 E CB 0.576 30.445 29.700 0.282 0.000 0.984 165 E HN 0.693 nan 8.360 nan 0.000 0.427 166 Q N 1.998 121.396 119.800 -0.670 0.000 2.269 166 Q HA -0.123 4.217 4.340 0.000 0.000 0.300 166 Q C -0.051 175.416 176.000 -0.889 0.000 1.070 166 Q CA 0.253 55.300 55.803 -1.260 0.000 0.957 166 Q CB 0.446 28.213 28.738 -1.619 0.000 1.131 166 Q HN 0.323 nan 8.270 nan 0.000 0.377 167 D N 1.488 121.529 120.400 -0.598 0.000 2.472 167 D HA -0.078 4.562 4.640 0.000 0.000 0.237 167 D C 0.560 176.714 176.300 -0.244 0.000 1.141 167 D CA 0.549 54.361 54.000 -0.314 0.000 0.875 167 D CB 0.917 41.567 40.800 -0.249 0.000 1.192 167 D HN 0.678 nan 8.370 nan 0.000 0.450 168 S N 2.693 118.343 115.700 -0.083 0.000 2.558 168 S HA 0.021 4.492 4.470 0.000 0.000 0.217 168 S C 1.108 175.702 174.600 -0.010 0.000 0.975 168 S CA 0.252 58.460 58.200 0.012 0.000 0.912 168 S CB 0.320 63.577 63.200 0.095 0.000 0.776 168 S HN 0.481 nan 8.310 nan 0.000 0.526 169 K N 1.360 121.731 120.400 -0.048 0.000 2.266 169 K HA 0.115 4.436 4.320 0.000 0.000 0.209 169 K C 0.913 177.474 176.600 -0.064 0.000 1.065 169 K CA 0.993 57.257 56.287 -0.039 0.000 0.946 169 K CB -0.211 32.272 32.500 -0.028 0.000 1.069 169 K HN 0.468 nan 8.250 nan 0.000 0.472 170 D N 0.030 120.376 120.400 -0.091 0.000 2.369 170 D HA 0.057 4.697 4.640 0.000 0.000 0.211 170 D C -0.156 176.046 176.300 -0.163 0.000 1.077 170 D CA 0.004 53.942 54.000 -0.102 0.000 0.842 170 D CB 0.491 41.246 40.800 -0.074 0.000 0.947 170 D HN -0.041 nan 8.370 nan 0.000 0.509 171 S N -0.801 114.768 115.700 -0.218 0.000 3.635 171 S HA -0.174 4.296 4.470 0.000 0.000 0.328 171 S C 0.502 174.866 174.600 -0.392 0.000 1.135 171 S CA 0.961 58.966 58.200 -0.324 0.000 0.942 171 S CB -2.691 60.338 63.200 -0.286 0.000 0.930 171 S HN 0.813 nan 8.310 nan 0.000 0.512 172 T N -1.385 112.952 114.554 -0.363 0.000 2.897 172 T HA 0.775 5.126 4.350 0.000 0.000 0.278 172 T C -0.258 174.066 174.700 -0.627 0.000 0.981 172 T CA -0.633 61.269 62.100 -0.330 0.000 0.973 172 T CB 1.032 69.805 68.868 -0.158 0.000 1.092 172 T HN 0.203 nan 8.240 nan 0.000 0.543 173 Y N -0.985 119.054 120.300 -0.436 0.000 2.598 173 Y HA 0.661 5.211 4.550 0.000 0.000 0.340 173 Y C 0.333 175.816 175.900 -0.696 0.000 1.038 173 Y CA -0.930 56.819 58.100 -0.586 0.000 1.100 173 Y CB 2.670 40.690 38.460 -0.734 0.000 1.281 173 Y HN 0.746 nan 8.280 nan 0.000 0.488 174 S N 1.527 117.133 115.700 -0.155 0.000 2.569 174 S HA 0.671 5.142 4.470 0.000 0.000 0.280 174 S C -1.798 172.953 174.600 0.251 0.000 1.111 174 S CA -0.750 57.511 58.200 0.102 0.000 0.887 174 S CB 1.869 65.136 63.200 0.112 0.000 1.095 174 S HN 0.545 nan 8.310 nan 0.000 0.476 175 L N 2.556 124.020 121.223 0.402 0.000 2.410 175 L HA 0.739 5.079 4.340 0.000 0.000 0.270 175 L C -0.668 176.333 176.870 0.218 0.000 0.983 175 L CA -0.171 54.844 54.840 0.292 0.000 0.822 175 L CB 1.834 44.079 42.059 0.310 0.000 1.285 175 L HN 0.756 nan 8.230 nan 0.000 0.409 176 S N 2.862 118.672 115.700 0.183 0.000 2.473 176 S HA 0.689 5.159 4.470 0.000 0.000 0.307 176 S C -0.844 173.878 174.600 0.204 0.000 1.094 176 S CA -0.490 57.824 58.200 0.190 0.000 1.070 176 S CB 1.915 65.208 63.200 0.155 0.000 1.019 176 S HN 0.592 nan 8.310 nan 0.000 0.480 177 S N 2.164 118.033 115.700 0.281 0.000 2.482 177 S HA 0.723 5.193 4.470 0.000 0.000 0.303 177 S C -0.949 173.931 174.600 0.467 0.000 1.091 177 S CA -0.468 57.967 58.200 0.391 0.000 1.057 177 S CB 1.283 64.787 63.200 0.506 0.000 1.031 177 S HN 0.842 nan 8.310 nan 0.000 0.485 178 T N 4.753 119.463 114.554 0.260 0.000 2.791 178 T HA 0.407 4.757 4.350 0.000 0.000 0.288 178 T C -0.832 173.739 174.700 -0.215 0.000 0.999 178 T CA -0.393 61.740 62.100 0.055 0.000 0.952 178 T CB 0.889 69.769 68.868 0.019 0.000 0.938 178 T HN 0.469 nan 8.240 nan 0.000 0.444 179 L N 3.991 124.833 121.223 -0.635 0.000 2.276 179 L HA 0.533 4.874 4.340 0.000 0.000 0.286 179 L C -0.126 176.501 176.870 -0.404 0.000 1.061 179 L CA 0.277 54.626 54.840 -0.818 0.000 0.807 179 L CB 0.986 42.091 42.059 -1.591 0.000 1.177 179 L HN 0.574 nan 8.230 nan 0.000 0.429 180 T N 6.357 120.760 114.554 -0.252 0.000 2.788 180 T HA 0.515 4.865 4.350 0.000 0.000 0.296 180 T C -0.332 174.315 174.700 -0.088 0.000 1.009 180 T CA -0.468 61.543 62.100 -0.147 0.000 0.949 180 T CB 0.614 69.420 68.868 -0.103 0.000 0.946 180 T HN 0.253 nan 8.240 nan 0.000 0.453 181 L N 2.461 123.651 121.223 -0.054 0.000 2.331 181 L HA 0.649 4.989 4.340 0.000 0.000 0.268 181 L C 1.047 177.929 176.870 0.021 0.000 1.015 181 L CA -0.806 54.051 54.840 0.028 0.000 0.807 181 L CB 1.554 43.703 42.059 0.150 0.000 1.293 181 L HN 0.709 nan 8.230 nan 0.000 0.451 182 S N -0.393 115.343 115.700 0.059 0.000 2.610 182 S HA 0.237 4.707 4.470 0.000 0.000 0.273 182 S C 0.905 175.565 174.600 0.099 0.000 1.274 182 S CA -0.563 57.669 58.200 0.053 0.000 1.023 182 S CB 1.860 65.091 63.200 0.051 0.000 0.962 182 S HN 0.651 nan 8.310 nan 0.000 0.523 183 K N 1.400 121.843 120.400 0.073 0.000 2.034 183 K HA -0.224 4.096 4.320 0.000 0.000 0.214 183 K C 2.237 178.938 176.600 0.169 0.000 1.051 183 K CA 1.735 58.091 56.287 0.115 0.000 0.931 183 K CB -1.056 31.484 32.500 0.067 0.000 0.715 183 K HN 0.827 nan 8.250 nan 0.000 0.446 184 A N 1.594 124.482 122.820 0.113 0.000 1.892 184 A HA -0.247 4.073 4.320 0.000 0.000 0.218 184 A C 1.975 179.635 177.584 0.127 0.000 1.188 184 A CA 2.254 54.350 52.037 0.099 0.000 0.631 184 A CB -0.802 18.238 19.000 0.066 0.000 0.822 184 A HN 0.485 nan 8.150 nan 0.000 0.447 185 D N -2.277 118.216 120.400 0.155 0.000 2.144 185 D HA -0.131 4.509 4.640 0.000 0.000 0.200 185 D C 1.684 178.180 176.300 0.326 0.000 0.978 185 D CA 1.363 55.486 54.000 0.204 0.000 0.833 185 D CB -0.226 40.678 40.800 0.173 0.000 0.961 185 D HN 0.603 nan 8.370 nan 0.000 0.470 186 Y N 1.486 121.903 120.300 0.194 0.000 2.263 186 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 186 Y C 1.872 177.935 175.900 0.272 0.000 1.130 186 Y CA 1.171 59.428 58.100 0.261 0.000 1.179 186 Y CB 0.148 38.667 38.460 0.099 0.000 0.998 186 Y HN -0.161 nan 8.280 nan 0.000 0.532 187 E N 0.756 121.050 120.200 0.156 0.000 2.478 187 E HA -0.111 4.239 4.350 0.000 0.000 0.198 187 E C 1.296 177.883 176.600 -0.020 0.000 1.046 187 E CA 0.725 57.149 56.400 0.040 0.000 0.870 187 E CB -0.014 29.751 29.700 0.108 0.000 0.818 187 E HN 0.592 nan 8.360 nan 0.000 0.527 188 K N -0.056 120.324 120.400 -0.033 0.000 2.414 188 K HA 0.084 4.404 4.320 0.000 0.000 0.204 188 K C -0.411 175.966 176.600 -0.371 0.000 1.026 188 K CA -0.122 56.063 56.287 -0.170 0.000 1.108 188 K CB 0.147 32.535 32.500 -0.186 0.000 0.855 188 K HN 0.026 nan 8.250 nan 0.000 0.517 189 H N 0.086 119.115 119.070 -0.068 0.000 2.679 189 H HA 0.323 4.879 4.556 0.000 0.000 0.367 189 H C 0.452 175.698 175.328 -0.137 0.000 1.162 189 H CA -0.783 55.176 56.048 -0.149 0.000 1.181 189 H CB 2.935 32.531 29.762 -0.277 0.000 1.693 189 H HN -0.142 nan 8.280 nan 0.000 0.538 190 K N 1.060 121.428 120.400 -0.053 0.000 2.216 190 K HA 0.199 4.520 4.320 0.000 0.000 0.207 190 K C -0.246 176.304 176.600 -0.083 0.000 1.041 190 K CA 0.418 56.688 56.287 -0.027 0.000 0.966 190 K CB 0.689 33.175 32.500 -0.024 0.000 0.955 190 K HN 0.285 nan 8.250 nan 0.000 0.468 191 V N 2.782 122.561 119.914 -0.224 0.000 2.406 191 V HA 0.162 4.282 4.120 0.000 0.000 0.272 191 V C -1.070 174.714 176.094 -0.516 0.000 1.043 191 V CA -0.347 61.798 62.300 -0.259 0.000 0.915 191 V CB 0.452 32.176 31.823 -0.165 0.000 0.988 191 V HN 0.135 nan 8.190 nan 0.000 0.466 192 Y N 3.240 123.273 120.300 -0.446 0.000 2.328 192 Y HA 0.723 5.274 4.550 0.000 0.000 0.333 192 Y C 0.350 176.119 175.900 -0.218 0.000 0.958 192 Y CA -0.413 57.463 58.100 -0.373 0.000 1.167 192 Y CB 1.881 39.950 38.460 -0.652 0.000 1.151 192 Y HN 0.710 nan 8.280 nan 0.000 0.470 193 A N 1.833 124.699 122.820 0.076 0.000 2.380 193 A HA 0.745 5.065 4.320 0.000 0.000 0.315 193 A C -1.366 176.195 177.584 -0.039 0.000 1.101 193 A CA -0.719 51.329 52.037 0.018 0.000 0.771 193 A CB 1.274 20.249 19.000 -0.042 0.000 1.287 193 A HN 0.833 nan 8.150 nan 0.000 0.436 194 c N 1.510 119.993 118.600 -0.195 0.000 2.344 194 c HA 0.688 5.258 4.570 0.000 0.000 0.326 194 c C -0.408 173.499 174.090 -0.306 0.000 1.201 194 c CA -0.328 55.723 56.329 -0.463 0.000 1.410 194 c CB -0.369 41.803 42.510 -0.563 0.000 2.070 194 c HN 0.935 nan 8.230 nan 0.000 0.445 195 E N 4.299 124.326 120.200 -0.288 0.000 2.133 195 E HA 0.652 5.002 4.350 0.000 0.000 0.274 195 E C -1.217 175.264 176.600 -0.198 0.000 0.930 195 E CA -0.366 55.918 56.400 -0.194 0.000 0.770 195 E CB 1.366 30.986 29.700 -0.132 0.000 1.104 195 E HN 0.624 nan 8.360 nan 0.000 0.403 196 V N 4.074 123.882 119.914 -0.176 0.000 2.448 196 V HA 0.391 4.512 4.120 0.000 0.000 0.295 196 V C -0.187 175.831 176.094 -0.126 0.000 1.025 196 V CA -0.712 61.481 62.300 -0.178 0.000 0.859 196 V CB 1.867 33.558 31.823 -0.219 0.000 0.988 196 V HN 0.746 nan 8.190 nan 0.000 0.431 197 T N 3.606 118.098 114.554 -0.105 0.000 2.855 197 T HA 0.733 5.083 4.350 0.000 0.000 0.281 197 T C -0.962 173.733 174.700 -0.007 0.000 1.007 197 T CA -0.477 61.588 62.100 -0.058 0.000 1.009 197 T CB 1.264 70.101 68.868 -0.052 0.000 0.983 197 T HN 0.889 nan 8.240 nan 0.000 0.455 198 H N 0.165 119.161 119.070 -0.124 0.000 3.114 198 H HA 0.213 4.769 4.556 0.000 0.000 0.325 198 H C 0.708 175.997 175.328 -0.065 0.000 1.206 198 H CA -0.486 55.490 56.048 -0.120 0.000 1.316 198 H CB 1.180 30.831 29.762 -0.186 0.000 1.981 198 H HN 0.559 nan 8.280 nan 0.000 0.527 199 Q N 2.364 121.784 119.800 -0.633 0.000 2.242 199 Q HA -0.169 4.171 4.340 0.000 0.000 0.211 199 Q C 1.561 177.401 176.000 -0.267 0.000 0.992 199 Q CA 1.918 57.464 55.803 -0.429 0.000 0.889 199 Q CB -0.120 28.353 28.738 -0.441 0.000 0.913 199 Q HN 0.832 nan 8.270 nan 0.000 0.422 200 G N -0.430 108.222 108.800 -0.246 0.000 2.650 200 G HA2 0.082 4.042 3.960 0.000 0.000 0.214 200 G HA3 0.082 4.042 3.960 0.000 0.000 0.214 200 G C 0.387 175.326 174.900 0.065 0.000 1.136 200 G CA -0.036 45.106 45.100 0.071 0.000 0.789 200 G HN 0.076 nan 8.290 nan 0.000 0.536 201 L N 0.843 122.086 121.223 0.033 0.000 2.317 201 L HA 0.299 4.639 4.340 0.000 0.000 0.281 201 L C 1.336 178.197 176.870 -0.016 0.000 1.024 201 L CA -0.728 54.118 54.840 0.010 0.000 0.810 201 L CB 2.091 44.152 42.059 0.004 0.000 1.240 201 L HN 0.023 nan 8.230 nan 0.000 0.427 202 S N 0.481 116.172 115.700 -0.015 0.000 2.338 202 S HA -0.046 4.424 4.470 0.000 0.000 0.218 202 S C 0.656 175.241 174.600 -0.025 0.000 1.032 202 S CA 0.643 58.831 58.200 -0.020 0.000 0.999 202 S CB -0.072 63.118 63.200 -0.016 0.000 0.905 202 S HN 0.672 nan 8.310 nan 0.000 0.439 203 S N 1.934 117.618 115.700 -0.027 0.000 2.621 203 S HA 0.594 5.064 4.470 0.000 0.000 0.302 203 S C -2.820 171.757 174.600 -0.039 0.000 1.093 203 S CA -1.417 56.764 58.200 -0.032 0.000 1.017 203 S CB 1.037 64.219 63.200 -0.030 0.000 1.077 203 S HN 0.072 nan 8.310 nan 0.000 0.517 204 P HA 0.111 nan 4.420 nan 0.000 0.267 204 P C -0.876 176.385 177.300 -0.065 0.000 1.195 204 P CA -0.152 62.913 63.100 -0.058 0.000 0.773 204 P CB 0.362 32.026 31.700 -0.059 0.000 0.837 205 V N 2.687 122.550 119.914 -0.084 0.000 2.667 205 V HA 0.576 4.696 4.120 0.000 0.000 0.308 205 V C -0.625 175.402 176.094 -0.111 0.000 1.048 205 V CA -0.092 62.151 62.300 -0.094 0.000 0.928 205 V CB 2.120 33.879 31.823 -0.106 0.000 1.004 205 V HN 0.563 nan 8.190 nan 0.000 0.444 206 T N 6.438 120.931 114.554 -0.101 0.000 2.881 206 T HA 0.558 4.908 4.350 0.000 0.000 0.290 206 T C -1.066 173.579 174.700 -0.091 0.000 1.000 206 T CA -0.760 61.279 62.100 -0.102 0.000 0.978 206 T CB 1.372 70.192 68.868 -0.080 0.000 0.997 206 T HN 0.570 nan 8.240 nan 0.000 0.443 207 K N 2.393 122.735 120.400 -0.096 0.000 2.270 207 K HA 0.785 5.105 4.320 0.000 0.000 0.255 207 K C -0.466 176.133 176.600 -0.001 0.000 0.936 207 K CA -0.725 55.529 56.287 -0.053 0.000 0.809 207 K CB 2.081 34.536 32.500 -0.074 0.000 1.131 207 K HN 0.833 nan 8.250 nan 0.000 0.427 208 S N 1.324 117.054 115.700 0.051 0.000 2.570 208 S HA 0.791 5.261 4.470 0.000 0.000 0.270 208 S C -0.811 173.897 174.600 0.180 0.000 1.149 208 S CA -0.953 57.291 58.200 0.074 0.000 0.837 208 S CB 1.078 64.272 63.200 -0.010 0.000 1.124 208 S HN 0.469 nan 8.310 nan 0.000 0.465 209 F N -0.265 119.770 119.950 0.140 0.000 2.640 209 F HA 0.866 5.393 4.527 0.000 0.000 0.324 209 F C -1.083 174.818 175.800 0.168 0.000 1.077 209 F CA -1.130 56.949 58.000 0.132 0.000 0.965 209 F CB 0.826 39.905 39.000 0.131 0.000 1.351 209 F HN 0.490 nan 8.300 nan 0.000 0.487 210 N N 1.129 120.023 118.700 0.323 0.000 2.408 210 N HA 0.319 5.059 4.740 0.000 0.000 0.280 210 N C -1.044 174.705 175.510 0.399 0.000 1.002 210 N CA -0.793 52.390 53.050 0.223 0.000 0.907 210 N CB 1.586 40.153 38.487 0.133 0.000 1.161 210 N HN 0.672 nan 8.380 nan 0.000 0.488 211 R N 1.373 122.077 120.500 0.339 0.000 2.570 211 R HA 0.237 4.577 4.340 0.000 0.000 0.277 211 R C 1.038 177.455 176.300 0.196 0.000 1.039 211 R CA 1.276 57.569 56.100 0.322 0.000 1.065 211 R CB -0.140 30.222 30.300 0.103 0.000 0.964 211 R HN 0.803 nan 8.270 nan 0.000 0.428 212 G N 3.776 112.687 108.800 0.186 0.000 4.754 212 G HA2 -0.423 3.537 3.960 0.000 0.000 0.222 212 G HA3 -0.423 3.537 3.960 0.000 0.000 0.222 212 G C 0.781 175.747 174.900 0.110 0.000 1.377 212 G CA 0.455 45.627 45.100 0.121 0.000 0.942 212 G HN 0.757 nan 8.290 nan 0.000 0.671 213 E N 0.126 120.395 120.200 0.115 0.000 2.393 213 E HA 0.138 4.488 4.350 0.000 0.000 0.201 213 E C 1.159 177.828 176.600 0.115 0.000 1.025 213 E CA 0.788 57.248 56.400 0.100 0.000 0.856 213 E CB 0.058 29.814 29.700 0.094 0.000 0.771 213 E HN 0.548 nan 8.360 nan 0.000 0.526 214 C N 0.000 119.393 119.300 0.155 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.091 59.018 0.121 0.000 1.963 214 C CB 0.000 27.861 27.740 0.201 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568