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 1xgy_1_M DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSNGI TYLYWYLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTD FALRISRVEA EDVGVYYcGQ MLEHPLTFGT DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN 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 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 I N 2.054 122.625 120.570 0.002 0.000 2.556 2 I HA 0.193 4.366 4.170 0.006 0.000 0.284 2 I C 0.386 176.510 176.117 0.011 0.000 1.114 2 I CA -0.229 61.074 61.300 0.006 0.000 1.418 2 I CB 0.713 38.709 38.000 -0.007 0.000 1.394 2 I HN 0.120 nan 8.210 nan 0.000 0.552 3 V N 7.424 127.354 119.914 0.027 0.000 2.427 3 V HA 0.423 4.546 4.120 0.006 0.000 0.286 3 V C 0.282 176.407 176.094 0.051 0.000 1.034 3 V CA -0.740 61.582 62.300 0.037 0.000 0.893 3 V CB 1.677 33.524 31.823 0.041 0.000 0.982 3 V HN 0.525 nan 8.190 nan 0.000 0.452 4 M N 3.593 123.224 119.600 0.053 0.000 2.149 4 M HA 0.450 4.933 4.480 0.006 0.000 0.342 4 M C -0.234 176.118 176.300 0.086 0.000 1.068 4 M CA -0.255 55.085 55.300 0.066 0.000 0.991 4 M CB 1.191 33.812 32.600 0.034 0.000 1.596 4 M HN 0.567 nan 8.290 nan 0.000 0.439 5 T N 4.021 118.635 114.554 0.100 0.000 2.779 5 T HA 0.650 5.004 4.350 0.006 0.000 0.280 5 T C -0.101 174.669 174.700 0.117 0.000 0.987 5 T CA -0.632 61.527 62.100 0.097 0.000 0.966 5 T CB 1.756 70.674 68.868 0.084 0.000 0.933 5 T HN 0.529 nan 8.240 nan 0.000 0.442 6 Q N 0.760 120.626 119.800 0.110 0.000 2.495 6 Q HA 0.740 5.084 4.340 0.006 0.000 0.287 6 Q C -0.771 175.283 176.000 0.089 0.000 1.078 6 Q CA -1.147 54.731 55.803 0.124 0.000 0.793 6 Q CB 2.488 31.311 28.738 0.142 0.000 1.459 6 Q HN 0.772 nan 8.270 nan 0.000 0.422 7 A N 0.331 123.205 122.820 0.090 0.000 2.287 7 A HA 0.634 4.958 4.320 0.006 0.000 0.273 7 A C 0.626 178.230 177.584 0.032 0.000 1.091 7 A CA 0.417 52.498 52.037 0.074 0.000 0.817 7 A CB 0.465 19.520 19.000 0.091 0.000 1.069 7 A HN 0.879 nan 8.150 nan 0.000 0.492 8 A N 0.027 122.867 122.820 0.032 0.000 1.970 8 A HA 0.440 4.764 4.320 0.006 0.000 0.216 8 A C 0.196 177.532 177.584 -0.414 0.000 1.170 8 A CA 0.922 52.871 52.037 -0.146 0.000 0.645 8 A CB -0.226 18.764 19.000 -0.017 0.000 0.816 8 A HN 0.650 nan 8.150 nan 0.000 0.447 9 F N -1.157 118.806 119.950 0.021 0.000 2.599 9 F HA 0.470 5.001 4.527 0.007 0.000 0.311 9 F C 0.533 176.350 175.800 0.028 0.000 1.076 9 F CA -0.643 57.374 58.000 0.029 0.000 0.937 9 F CB 1.729 40.739 39.000 0.017 0.000 1.282 9 F HN 0.027 nan 8.300 nan 0.000 0.460 10 S N 0.620 116.452 115.700 0.220 0.000 2.652 10 S HA 0.469 4.943 4.470 0.006 0.000 0.270 10 S C -0.504 174.168 174.600 0.120 0.000 1.243 10 S CA -0.973 57.297 58.200 0.115 0.000 0.999 10 S CB 0.653 63.880 63.200 0.044 0.000 0.973 10 S HN 0.522 nan 8.310 nan 0.000 0.544 11 N N 2.231 120.972 118.700 0.068 0.000 2.458 11 N HA 0.260 5.003 4.740 0.006 0.000 0.258 11 N C -2.713 172.838 175.510 0.068 0.000 1.219 11 N CA -1.014 52.070 53.050 0.055 0.000 0.902 11 N CB -0.560 37.945 38.487 0.029 0.000 1.076 11 N HN 0.469 nan 8.380 nan 0.000 0.455 12 P HA -0.057 nan 4.420 nan 0.000 0.260 12 P C -0.786 176.563 177.300 0.082 0.000 1.172 12 P CA 0.274 63.447 63.100 0.122 0.000 0.760 12 P CB 0.425 32.226 31.700 0.169 0.000 0.773 13 V N 4.534 124.490 119.914 0.071 0.000 2.417 13 V HA 0.225 4.349 4.120 0.006 0.000 0.291 13 V C 0.456 176.561 176.094 0.019 0.000 1.024 13 V CA -0.352 61.965 62.300 0.028 0.000 0.861 13 V CB 1.749 33.572 31.823 0.001 0.000 0.985 13 V HN 0.436 nan 8.190 nan 0.000 0.436 14 T N 6.445 121.001 114.554 0.003 0.000 2.814 14 T HA 0.415 4.769 4.350 0.006 0.000 0.297 14 T C 0.325 175.014 174.700 -0.019 0.000 0.956 14 T CA -0.202 61.891 62.100 -0.011 0.000 1.123 14 T CB 0.299 69.158 68.868 -0.015 0.000 0.902 14 T HN 0.372 nan 8.240 nan 0.000 0.528 15 L N 2.546 123.756 121.223 -0.021 0.000 2.554 15 L HA 0.135 4.478 4.340 0.006 0.000 0.293 15 L C 1.815 178.669 176.870 -0.028 0.000 1.252 15 L CA 0.929 55.756 54.840 -0.022 0.000 0.862 15 L CB -0.221 41.825 42.059 -0.021 0.000 1.113 15 L HN 1.044 nan 8.230 nan 0.000 0.510 16 G N 1.301 110.081 108.800 -0.032 0.000 2.347 16 G HA2 -0.301 3.663 3.960 0.006 0.000 0.247 16 G HA3 -0.301 3.663 3.960 0.006 0.000 0.247 16 G C 0.523 175.396 174.900 -0.044 0.000 1.037 16 G CA 0.408 45.487 45.100 -0.036 0.000 0.622 16 G HN 0.614 nan 8.290 nan 0.000 0.521 17 T N 0.899 115.427 114.554 -0.044 0.000 2.801 17 T HA 0.572 4.926 4.350 0.006 0.000 0.324 17 T C 0.833 175.491 174.700 -0.070 0.000 1.088 17 T CA 0.601 62.672 62.100 -0.048 0.000 0.975 17 T CB 0.890 69.736 68.868 -0.038 0.000 1.316 17 T HN 0.360 nan 8.240 nan 0.000 0.533 18 S N -0.444 115.212 115.700 -0.073 0.000 2.718 18 S HA 0.820 5.294 4.470 0.006 0.000 0.300 18 S C -0.541 173.996 174.600 -0.105 0.000 1.117 18 S CA -0.694 57.445 58.200 -0.101 0.000 1.002 18 S CB 1.513 64.659 63.200 -0.091 0.000 1.092 18 S HN 0.964 nan 8.310 nan 0.000 0.542 19 A N 1.025 123.760 122.820 -0.142 0.000 2.605 19 A HA 0.769 5.093 4.320 0.006 0.000 0.294 19 A C -0.981 176.491 177.584 -0.187 0.000 1.062 19 A CA -0.665 51.286 52.037 -0.144 0.000 0.682 19 A CB 1.222 20.131 19.000 -0.152 0.000 1.278 19 A HN 1.137 nan 8.150 nan 0.000 0.410 20 S N 0.270 115.873 115.700 -0.163 0.000 2.536 20 S HA 0.797 5.271 4.470 0.006 0.000 0.271 20 S C -1.308 173.198 174.600 -0.157 0.000 1.134 20 S CA -0.517 57.573 58.200 -0.183 0.000 0.897 20 S CB 1.096 64.223 63.200 -0.121 0.000 1.094 20 S HN 0.877 nan 8.310 nan 0.000 0.473 21 I N 3.024 123.470 120.570 -0.206 0.000 2.474 21 I HA 0.573 4.747 4.170 0.006 0.000 0.294 21 I C 0.535 176.690 176.117 0.063 0.000 1.005 21 I CA -0.076 61.164 61.300 -0.099 0.000 1.113 21 I CB 2.246 40.134 38.000 -0.186 0.000 1.289 21 I HN 0.931 nan 8.210 nan 0.000 0.436 22 S N 4.068 119.867 115.700 0.164 0.000 2.745 22 S HA 0.835 5.309 4.470 0.006 0.000 0.292 22 S C -0.488 174.337 174.600 0.375 0.000 1.133 22 S CA -0.643 57.710 58.200 0.255 0.000 0.998 22 S CB 1.881 65.171 63.200 0.150 0.000 1.087 22 S HN 0.921 nan 8.310 nan 0.000 0.551 23 c N 2.164 120.986 118.600 0.371 0.000 3.135 23 c HA 0.571 5.144 4.570 0.006 0.000 0.428 23 c C -1.560 172.762 174.090 0.387 0.000 0.972 23 c CA -0.561 55.970 56.329 0.336 0.000 1.218 23 c CB 0.492 43.172 42.510 0.283 0.000 1.595 23 c HN 1.167 nan 8.230 nan 0.000 0.576 24 R N 3.752 124.404 120.500 0.252 0.000 2.664 24 R HA 0.824 5.167 4.340 0.006 0.000 0.286 24 R C -0.466 175.982 176.300 0.248 0.000 0.967 24 R CA -0.287 55.935 56.100 0.202 0.000 0.933 24 R CB 1.437 31.784 30.300 0.079 0.000 1.146 24 R HN 1.094 nan 8.270 nan 0.000 0.468 25 S N -0.646 115.232 115.700 0.297 0.000 2.473 25 S HA 0.146 4.620 4.470 0.006 0.000 0.307 25 S C 0.921 175.599 174.600 0.129 0.000 1.094 25 S CA -0.328 58.010 58.200 0.230 0.000 1.070 25 S CB 1.763 65.158 63.200 0.326 0.000 1.019 25 S HN 0.687 nan 8.310 nan 0.000 0.480 26 S N 2.894 118.646 115.700 0.086 0.000 2.465 26 S HA -0.098 4.376 4.470 0.006 0.000 0.241 26 S C 1.118 175.750 174.600 0.053 0.000 1.000 26 S CA 1.266 59.501 58.200 0.058 0.000 0.964 26 S CB -0.605 62.621 63.200 0.044 0.000 0.763 26 S HN 0.714 nan 8.310 nan 0.000 0.512 27 S N 1.792 117.543 115.700 0.085 0.000 2.818 27 S HA 0.112 4.585 4.470 0.006 0.000 0.251 27 S C 1.170 175.808 174.600 0.063 0.000 1.083 27 S CA 0.112 58.348 58.200 0.060 0.000 0.871 27 S CB -0.227 63.001 63.200 0.047 0.000 0.831 27 S HN 0.774 nan 8.310 nan 0.000 0.470 28 N N 2.008 120.761 118.700 0.088 0.000 2.521 28 N HA 0.230 4.973 4.740 0.006 0.000 0.188 28 N C 1.146 176.687 175.510 0.053 0.000 1.146 28 N CA 0.932 54.028 53.050 0.076 0.000 0.893 28 N CB -0.468 38.083 38.487 0.107 0.000 0.975 28 N HN 0.445 nan 8.380 nan 0.000 0.451 29 G N -0.872 107.958 108.800 0.049 0.000 2.176 29 G HA2 -0.269 3.695 3.960 0.006 0.000 0.253 29 G HA3 -0.269 3.695 3.960 0.006 0.000 0.253 29 G C -0.342 174.550 174.900 -0.013 0.000 0.979 29 G CA 0.287 45.400 45.100 0.022 0.000 0.641 29 G HN 0.321 nan 8.290 nan 0.000 0.530 30 I N 1.939 122.485 120.570 -0.040 0.000 2.365 30 I HA 0.437 4.611 4.170 0.006 0.000 0.291 30 I C 0.631 176.621 176.117 -0.212 0.000 1.004 30 I CA -0.150 61.025 61.300 -0.209 0.000 1.311 30 I CB 1.759 39.487 38.000 -0.452 0.000 1.401 30 I HN -0.010 nan 8.210 nan 0.000 0.491 31 T N 6.439 120.883 114.554 -0.183 0.000 2.733 31 T HA 0.238 4.591 4.350 0.006 0.000 0.294 31 T C -0.047 174.564 174.700 -0.147 0.000 0.956 31 T CA -0.050 62.020 62.100 -0.050 0.000 0.987 31 T CB -0.151 68.743 68.868 0.045 0.000 0.920 31 T HN 0.213 nan 8.240 nan 0.000 0.470 32 Y N 3.483 123.810 120.300 0.044 0.000 2.971 32 Y HA 0.349 4.902 4.550 0.006 0.000 0.384 32 Y C 0.251 176.211 175.900 0.100 0.000 1.166 32 Y CA -0.651 57.532 58.100 0.137 0.000 1.973 32 Y CB -0.311 38.236 38.460 0.145 0.000 2.082 32 Y HN 0.470 nan 8.280 nan 0.000 0.420 33 L N 0.662 121.853 121.223 -0.053 0.000 2.322 33 L HA 0.584 4.928 4.340 0.006 0.000 0.279 33 L C -1.400 175.326 176.870 -0.239 0.000 1.036 33 L CA -0.567 54.108 54.840 -0.276 0.000 0.807 33 L CB 0.806 42.381 42.059 -0.808 0.000 1.226 33 L HN 0.111 nan 8.230 nan 0.000 0.433 34 Y N 1.952 122.051 120.300 -0.334 0.000 2.605 34 Y HA 0.560 5.114 4.550 0.006 0.000 0.343 34 Y C -1.355 174.338 175.900 -0.345 0.000 1.036 34 Y CA -0.777 57.208 58.100 -0.192 0.000 1.065 34 Y CB 1.795 40.273 38.460 0.030 0.000 1.288 34 Y HN 0.550 nan 8.280 nan 0.000 0.481 35 W N 1.368 122.651 121.300 -0.029 0.000 2.781 35 W HA 0.605 5.269 4.660 0.006 0.000 0.333 35 W C -1.763 174.660 176.519 -0.160 0.000 1.047 35 W CA -0.584 56.793 57.345 0.053 0.000 1.236 35 W CB 1.324 30.826 29.460 0.070 0.000 1.394 35 W HN 0.263 nan 8.180 nan 0.000 0.466 36 Y N 3.547 124.162 120.300 0.525 0.000 2.446 36 Y HA 0.646 5.199 4.550 0.006 0.000 0.345 36 Y C -0.490 175.568 175.900 0.265 0.000 0.984 36 Y CA -1.399 56.908 58.100 0.345 0.000 1.058 36 Y CB 1.677 40.320 38.460 0.305 0.000 1.220 36 Y HN 0.194 nan 8.280 nan 0.000 0.455 37 L N 3.122 124.442 121.223 0.161 0.000 2.362 37 L HA 0.581 4.925 4.340 0.006 0.000 0.275 37 L C -0.965 175.878 176.870 -0.045 0.000 0.998 37 L CA -0.656 54.075 54.840 -0.181 0.000 0.820 37 L CB 2.016 43.795 42.059 -0.466 0.000 1.270 37 L HN 0.756 nan 8.230 nan 0.000 0.415 38 Q N 4.627 124.404 119.800 -0.039 0.000 2.401 38 Q HA 0.464 4.808 4.340 0.006 0.000 0.260 38 Q C -0.928 175.064 176.000 -0.014 0.000 1.034 38 Q CA -0.564 55.259 55.803 0.033 0.000 0.737 38 Q CB 0.817 29.650 28.738 0.158 0.000 1.227 38 Q HN 0.702 nan 8.270 nan 0.000 0.488 39 R N 3.543 124.031 120.500 -0.020 0.000 2.543 39 R HA 0.211 4.554 4.340 0.006 0.000 0.277 39 R C -2.284 174.029 176.300 0.021 0.000 1.074 39 R CA -1.598 54.502 56.100 0.001 0.000 1.076 39 R CB 0.026 30.331 30.300 0.009 0.000 0.993 39 R HN 0.453 nan 8.270 nan 0.000 0.459 40 P HA -0.019 nan 4.420 nan 0.000 0.260 40 P C 0.513 177.831 177.300 0.031 0.000 1.207 40 P CA 0.889 64.013 63.100 0.039 0.000 0.780 40 P CB 0.668 32.398 31.700 0.049 0.000 0.789 41 G N 2.651 111.467 108.800 0.027 0.000 2.697 41 G HA2 -0.169 3.795 3.960 0.006 0.000 0.200 41 G HA3 -0.169 3.795 3.960 0.006 0.000 0.200 41 G C 0.158 175.066 174.900 0.014 0.000 1.106 41 G CA -0.422 44.690 45.100 0.020 0.000 0.748 41 G HN 0.519 nan 8.290 nan 0.000 0.503 42 Q N 0.729 120.538 119.800 0.014 0.000 2.189 42 Q HA 0.699 5.043 4.340 0.006 0.000 0.193 42 Q C 0.005 176.008 176.000 0.006 0.000 1.034 42 Q CA -0.162 55.647 55.803 0.009 0.000 1.062 42 Q CB 0.813 29.557 28.738 0.009 0.000 1.118 42 Q HN 0.290 nan 8.270 nan 0.000 0.569 43 S N 1.082 116.783 115.700 0.003 0.000 2.610 43 S HA 0.363 4.837 4.470 0.006 0.000 0.273 43 S C -2.270 172.336 174.600 0.011 0.000 1.274 43 S CA -1.093 57.105 58.200 -0.004 0.000 1.023 43 S CB 0.640 63.837 63.200 -0.005 0.000 0.962 43 S HN 0.318 nan 8.310 nan 0.000 0.523 44 P HA 0.155 nan 4.420 nan 0.000 0.269 44 P C -0.887 176.477 177.300 0.106 0.000 1.215 44 P CA -0.269 62.867 63.100 0.059 0.000 0.780 44 P CB 0.256 31.954 31.700 -0.003 0.000 0.898 45 Q N 1.190 121.077 119.800 0.145 0.000 2.397 45 Q HA 0.616 4.960 4.340 0.006 0.000 0.275 45 Q C -1.405 174.683 176.000 0.146 0.000 1.090 45 Q CA -1.298 54.576 55.803 0.118 0.000 0.809 45 Q CB 1.394 30.146 28.738 0.023 0.000 1.362 45 Q HN 0.200 nan 8.270 nan 0.000 0.431 46 L N 2.892 124.162 121.223 0.079 0.000 2.331 46 L HA 0.278 4.622 4.340 0.006 0.000 0.278 46 L C -0.662 176.147 176.870 -0.102 0.000 1.106 46 L CA 0.130 54.883 54.840 -0.145 0.000 0.824 46 L CB 0.570 42.591 42.059 -0.063 0.000 1.142 46 L HN 0.973 nan 8.230 nan 0.000 0.443 47 L N 4.502 125.650 121.223 -0.125 0.000 2.541 47 L HA 0.331 4.675 4.340 0.006 0.000 0.187 47 L C -0.092 176.759 176.870 -0.031 0.000 1.098 47 L CA -0.094 54.675 54.840 -0.119 0.000 0.846 47 L CB 0.134 42.094 42.059 -0.164 0.000 1.151 47 L HN 0.433 nan 8.230 nan 0.000 0.492 48 I N 0.078 120.677 120.570 0.049 0.000 2.569 48 I HA 0.308 4.482 4.170 0.006 0.000 0.296 48 I C -0.950 175.126 176.117 -0.069 0.000 1.028 48 I CA -0.677 60.636 61.300 0.021 0.000 1.082 48 I CB 1.513 39.629 38.000 0.194 0.000 1.264 48 I HN 0.054 nan 8.210 nan 0.000 0.429 49 Y N 2.497 122.628 120.300 -0.282 0.000 2.512 49 Y HA 0.670 5.223 4.550 0.006 0.000 0.348 49 Y C 0.337 175.805 175.900 -0.720 0.000 0.990 49 Y CA -1.634 56.008 58.100 -0.764 0.000 1.033 49 Y CB 1.322 39.559 38.460 -0.371 0.000 1.259 49 Y HN 0.602 nan 8.280 nan 0.000 0.461 50 R N 3.878 123.791 120.500 -0.978 0.000 3.422 50 R HA -0.328 4.015 4.340 0.006 0.000 0.267 50 R C 0.614 176.683 176.300 -0.386 0.000 1.074 50 R CA 0.929 56.707 56.100 -0.538 0.000 0.718 50 R CB -1.562 28.564 30.300 -0.289 0.000 1.157 50 R HN 1.177 nan 8.270 nan 0.000 0.440 51 M N -2.339 117.050 119.600 -0.351 0.000 2.825 51 M HA -0.369 4.115 4.480 0.006 0.000 0.154 51 M C 0.263 176.535 176.300 -0.047 0.000 0.687 51 M CA 2.641 57.864 55.300 -0.128 0.000 0.590 51 M CB -1.176 31.404 32.600 -0.034 0.000 2.159 51 M HN 0.473 nan 8.290 nan 0.000 0.262 52 S N -0.747 114.856 115.700 -0.163 0.000 2.960 52 S HA 0.411 4.885 4.470 0.006 0.000 0.256 52 S C -0.257 174.190 174.600 -0.256 0.000 1.017 52 S CA -0.641 57.475 58.200 -0.140 0.000 1.144 52 S CB 0.118 63.268 63.200 -0.084 0.000 1.109 52 S HN 0.593 nan 8.310 nan 0.000 0.638 53 N N 1.874 120.267 118.700 -0.511 0.000 2.400 53 N HA 0.439 5.183 4.740 0.006 0.000 0.288 53 N C -0.869 174.270 175.510 -0.618 0.000 1.024 53 N CA -0.420 52.210 53.050 -0.700 0.000 0.894 53 N CB 1.788 39.505 38.487 -1.282 0.000 1.173 53 N HN 0.278 nan 8.380 nan 0.000 0.487 54 L N 1.381 122.448 121.223 -0.260 0.000 2.452 54 L HA 0.312 4.656 4.340 0.006 0.000 0.267 54 L C 0.764 177.684 176.870 0.084 0.000 1.188 54 L CA -0.383 54.411 54.840 -0.077 0.000 0.821 54 L CB 0.635 42.687 42.059 -0.011 0.000 1.102 54 L HN 0.497 nan 8.230 nan 0.000 0.470 55 A N 2.103 125.004 122.820 0.135 0.000 2.312 55 A HA 0.388 4.711 4.320 0.006 0.000 0.326 55 A C 0.034 177.673 177.584 0.092 0.000 1.172 55 A CA -0.406 51.756 52.037 0.208 0.000 0.821 55 A CB 1.238 20.331 19.000 0.154 0.000 1.166 55 A HN 0.651 nan 8.150 nan 0.000 0.493 56 S N 1.148 116.898 115.700 0.084 0.000 2.642 56 S HA 0.353 4.826 4.470 0.006 0.000 0.308 56 S C 1.499 176.115 174.600 0.026 0.000 1.255 56 S CA 1.608 59.837 58.200 0.047 0.000 1.057 56 S CB -0.264 62.958 63.200 0.036 0.000 0.785 56 S HN 2.500 nan 8.310 nan 0.000 0.500 57 G N 3.135 111.948 108.800 0.020 0.000 2.313 57 G HA2 -0.236 3.728 3.960 0.006 0.000 0.215 57 G HA3 -0.236 3.728 3.960 0.006 0.000 0.215 57 G C 0.084 174.982 174.900 -0.002 0.000 1.023 57 G CA -0.141 44.965 45.100 0.009 0.000 0.626 57 G HN 1.229 nan 8.290 nan 0.000 0.503 58 V N 3.194 123.095 119.914 -0.022 0.000 2.637 58 V HA 0.432 4.556 4.120 0.006 0.000 0.296 58 V C -1.378 174.739 176.094 0.038 0.000 1.046 58 V CA -0.929 61.330 62.300 -0.068 0.000 1.066 58 V CB 0.946 32.674 31.823 -0.158 0.000 0.968 58 V HN 0.235 nan 8.190 nan 0.000 0.483 59 P HA 0.169 nan 4.420 nan 0.000 0.271 59 P C -0.109 177.343 177.300 0.253 0.000 1.216 59 P CA -0.164 63.066 63.100 0.217 0.000 0.776 59 P CB 0.439 32.321 31.700 0.305 0.000 0.881 60 D N 1.041 121.522 120.400 0.135 0.000 2.392 60 D HA -0.080 4.563 4.640 0.006 0.000 0.228 60 D C 1.107 177.448 176.300 0.069 0.000 1.003 60 D CA 0.641 54.697 54.000 0.093 0.000 0.917 60 D CB -0.226 40.601 40.800 0.045 0.000 0.890 60 D HN 0.316 nan 8.370 nan 0.000 0.532 61 R N -0.131 120.406 120.500 0.061 0.000 2.323 61 R HA 0.093 4.437 4.340 0.006 0.000 0.198 61 R C -0.276 175.882 176.300 -0.237 0.000 0.988 61 R CA 0.149 56.194 56.100 -0.092 0.000 1.041 61 R CB -0.031 30.179 30.300 -0.150 0.000 0.926 61 R HN 0.139 nan 8.270 nan 0.000 0.476 62 F N 0.134 120.053 119.950 -0.052 0.000 2.427 62 F HA 0.285 4.815 4.527 0.006 0.000 0.346 62 F C 0.364 176.103 175.800 -0.102 0.000 1.120 62 F CA -0.344 57.608 58.000 -0.081 0.000 1.033 62 F CB 1.786 40.755 39.000 -0.051 0.000 1.126 62 F HN -0.222 nan 8.300 nan 0.000 0.462 63 S N 1.234 116.926 115.700 -0.014 0.000 2.599 63 S HA 0.881 5.355 4.470 0.006 0.000 0.294 63 S C -0.358 174.191 174.600 -0.085 0.000 1.094 63 S CA -0.965 57.207 58.200 -0.046 0.000 0.931 63 S CB 2.048 65.204 63.200 -0.073 0.000 1.093 63 S HN 0.842 nan 8.310 nan 0.000 0.488 64 G N 1.032 109.805 108.800 -0.045 0.000 2.719 64 G HA2 0.580 4.544 3.960 0.006 0.000 0.284 64 G HA3 0.580 4.544 3.960 0.006 0.000 0.284 64 G C -0.690 174.248 174.900 0.064 0.000 1.488 64 G CA -0.470 44.636 45.100 0.009 0.000 1.139 64 G HN 0.814 nan 8.290 nan 0.000 0.552 65 S N 0.807 116.582 115.700 0.124 0.000 2.851 65 S HA 1.001 5.474 4.470 0.006 0.000 0.313 65 S C -0.069 174.666 174.600 0.225 0.000 1.163 65 S CA -0.379 57.894 58.200 0.122 0.000 0.850 65 S CB 2.103 65.337 63.200 0.055 0.000 1.245 65 S HN 2.227 nan 8.310 nan 0.000 0.558 66 G N -0.435 108.456 108.800 0.151 0.000 2.361 66 G HA2 0.473 4.436 3.960 0.006 0.000 0.299 66 G HA3 0.473 4.436 3.960 0.006 0.000 0.299 66 G C -1.666 173.222 174.900 -0.020 0.000 1.544 66 G CA -0.648 44.516 45.100 0.107 0.000 0.860 66 G HN 0.972 nan 8.290 nan 0.000 0.610 67 S N 0.610 116.204 115.700 -0.176 0.000 2.733 67 S HA 0.635 5.109 4.470 0.006 0.000 0.307 67 S C 1.147 175.614 174.600 -0.222 0.000 1.127 67 S CA 0.704 58.818 58.200 -0.143 0.000 1.097 67 S CB 0.869 64.004 63.200 -0.107 0.000 1.003 67 S HN 2.449 nan 8.310 nan 0.000 0.477 68 G N 3.538 112.263 108.800 -0.124 0.000 3.434 68 G HA2 -0.425 3.539 3.960 0.006 0.000 0.343 68 G HA3 -0.425 3.539 3.960 0.006 0.000 0.343 68 G C 1.101 175.892 174.900 -0.180 0.000 1.240 68 G CA 1.499 46.545 45.100 -0.090 0.000 0.996 68 G HN 1.254 nan 8.290 nan 0.000 0.650 69 T N -1.786 112.592 114.554 -0.294 0.000 3.085 69 T HA 0.471 4.825 4.350 0.006 0.000 0.264 69 T C -0.148 174.088 174.700 -0.773 0.000 1.019 69 T CA 0.934 62.835 62.100 -0.330 0.000 0.910 69 T CB 0.503 69.328 68.868 -0.072 0.000 1.059 69 T HN 0.369 nan 8.240 nan 0.000 0.542 70 D N 1.291 121.119 120.400 -0.953 0.000 2.408 70 D HA 0.579 5.223 4.640 0.006 0.000 0.243 70 D C -0.859 174.921 176.300 -0.868 0.000 1.075 70 D CA -0.375 53.188 54.000 -0.729 0.000 0.832 70 D CB 1.283 41.910 40.800 -0.288 0.000 1.162 70 D HN 0.279 nan 8.370 nan 0.000 0.515 71 F N 0.506 120.526 119.950 0.116 0.000 2.654 71 F HA 0.867 5.398 4.527 0.006 0.000 0.334 71 F C 0.066 176.024 175.800 0.264 0.000 1.078 71 F CA -1.278 56.835 58.000 0.188 0.000 0.986 71 F CB 1.499 40.629 39.000 0.217 0.000 1.362 71 F HN 0.281 nan 8.300 nan 0.000 0.498 72 A N 1.353 124.481 122.820 0.514 0.000 2.532 72 A HA 0.616 4.939 4.320 0.006 0.000 0.296 72 A C -2.338 175.262 177.584 0.027 0.000 1.058 72 A CA -0.500 51.703 52.037 0.278 0.000 0.729 72 A CB 1.282 20.349 19.000 0.110 0.000 1.285 72 A HN 0.784 nan 8.150 nan 0.000 0.396 73 L N 2.097 123.068 121.223 -0.419 0.000 2.295 73 L HA 0.798 5.142 4.340 0.006 0.000 0.285 73 L C 0.203 176.807 176.870 -0.444 0.000 1.035 73 L CA -0.164 54.210 54.840 -0.776 0.000 0.806 73 L CB 1.076 42.160 42.059 -1.625 0.000 1.214 73 L HN 0.771 nan 8.230 nan 0.000 0.426 74 R N 4.536 124.848 120.500 -0.313 0.000 2.562 74 R HA 0.702 5.045 4.340 0.006 0.000 0.298 74 R C -1.580 174.522 176.300 -0.329 0.000 0.961 74 R CA -0.717 55.225 56.100 -0.263 0.000 0.881 74 R CB 1.200 31.399 30.300 -0.169 0.000 1.159 74 R HN 0.667 nan 8.270 nan 0.000 0.450 75 I N 3.116 123.461 120.570 -0.375 0.000 2.382 75 I HA 0.230 4.404 4.170 0.006 0.000 0.286 75 I C 0.954 176.876 176.117 -0.325 0.000 1.002 75 I CA -0.072 60.921 61.300 -0.512 0.000 1.135 75 I CB 2.031 39.680 38.000 -0.585 0.000 1.288 75 I HN 0.682 nan 8.210 nan 0.000 0.448 76 S N 5.170 120.701 115.700 -0.281 0.000 2.365 76 S HA -0.126 4.348 4.470 0.006 0.000 0.221 76 S C 0.727 175.238 174.600 -0.149 0.000 1.037 76 S CA 1.415 59.510 58.200 -0.175 0.000 1.060 76 S CB -0.171 62.949 63.200 -0.133 0.000 0.974 76 S HN 0.696 nan 8.310 nan 0.000 0.427 77 R N 1.147 121.554 120.500 -0.155 0.000 2.521 77 R HA 0.491 4.834 4.340 0.006 0.000 0.295 77 R C -0.910 175.318 176.300 -0.119 0.000 1.183 77 R CA -0.680 55.353 56.100 -0.111 0.000 0.957 77 R CB 0.550 30.806 30.300 -0.074 0.000 1.171 77 R HN 0.140 nan 8.270 nan 0.000 0.494 78 V N -0.148 119.694 119.914 -0.120 0.000 2.599 78 V HA 0.144 4.268 4.120 0.006 0.000 0.300 78 V C 0.010 176.079 176.094 -0.042 0.000 1.034 78 V CA 0.003 62.246 62.300 -0.096 0.000 1.115 78 V CB 0.323 32.099 31.823 -0.077 0.000 0.934 78 V HN 0.741 nan 8.190 nan 0.000 0.485 79 E N 3.418 123.610 120.200 -0.013 0.000 2.191 79 E HA 0.619 4.972 4.350 0.006 0.000 0.274 79 E C 1.054 177.675 176.600 0.034 0.000 0.948 79 E CA -0.423 55.984 56.400 0.012 0.000 0.802 79 E CB 1.957 31.673 29.700 0.027 0.000 1.137 79 E HN 0.832 nan 8.360 nan 0.000 0.397 80 A N 2.766 125.602 122.820 0.026 0.000 2.093 80 A HA -0.264 4.060 4.320 0.006 0.000 0.222 80 A C 1.442 179.057 177.584 0.052 0.000 1.162 80 A CA 1.726 53.782 52.037 0.032 0.000 0.655 80 A CB -0.464 18.546 19.000 0.015 0.000 0.805 80 A HN 0.639 nan 8.150 nan 0.000 0.461 81 E N -0.065 120.172 120.200 0.061 0.000 2.502 81 E HA -0.004 4.350 4.350 0.006 0.000 0.194 81 E C 0.575 177.245 176.600 0.117 0.000 1.062 81 E CA 0.548 56.992 56.400 0.075 0.000 0.867 81 E CB 0.081 29.820 29.700 0.065 0.000 0.888 81 E HN 0.501 nan 8.360 nan 0.000 0.510 82 D N 0.129 120.619 120.400 0.149 0.000 2.349 82 D HA 0.003 4.646 4.640 0.006 0.000 0.215 82 D C 0.154 176.616 176.300 0.270 0.000 1.016 82 D CA 0.169 54.323 54.000 0.256 0.000 0.870 82 D CB 0.401 41.344 40.800 0.238 0.000 0.917 82 D HN -0.003 nan 8.370 nan 0.000 0.524 83 V N 0.520 120.541 119.914 0.177 0.000 2.763 83 V HA 0.477 4.601 4.120 0.006 0.000 0.306 83 V C 1.147 177.322 176.094 0.136 0.000 1.059 83 V CA 0.740 63.145 62.300 0.174 0.000 1.138 83 V CB 0.934 32.828 31.823 0.117 0.000 0.940 83 V HN 0.376 nan 8.190 nan 0.000 0.489 84 G N 2.801 111.688 108.800 0.146 0.000 2.352 84 G HA2 0.276 4.240 3.960 0.006 0.000 0.283 84 G HA3 0.276 4.240 3.960 0.006 0.000 0.283 84 G C -1.428 173.494 174.900 0.037 0.000 1.308 84 G CA -0.041 45.086 45.100 0.045 0.000 0.892 84 G HN 0.962 nan 8.290 nan 0.000 0.504 85 V N -0.001 119.872 119.914 -0.068 0.000 2.435 85 V HA 0.761 4.884 4.120 0.006 0.000 0.290 85 V C -1.200 174.762 176.094 -0.220 0.000 1.030 85 V CA -0.928 61.296 62.300 -0.127 0.000 0.881 85 V CB 1.064 32.725 31.823 -0.270 0.000 0.983 85 V HN 0.694 nan 8.190 nan 0.000 0.445 86 Y N 6.880 127.118 120.300 -0.103 0.000 2.417 86 Y HA 0.559 5.112 4.550 0.005 0.000 0.336 86 Y C -0.473 175.511 175.900 0.141 0.000 0.961 86 Y CA -0.513 57.662 58.100 0.125 0.000 1.215 86 Y CB 0.875 39.459 38.460 0.206 0.000 1.120 86 Y HN 0.605 nan 8.280 nan 0.000 0.499 87 Y N 2.037 122.611 120.300 0.456 0.000 2.323 87 Y HA 0.488 5.042 4.550 0.006 0.000 0.331 87 Y C 0.588 176.724 175.900 0.394 0.000 1.092 87 Y CA -1.372 56.955 58.100 0.378 0.000 1.150 87 Y CB 0.863 39.479 38.460 0.259 0.000 1.200 87 Y HN 0.638 nan 8.280 nan 0.000 0.472 88 c N 0.409 119.139 118.600 0.217 0.000 2.358 88 c HA 1.033 5.607 4.570 0.006 0.000 0.354 88 c C 0.506 174.563 174.090 -0.055 0.000 1.183 88 c CA -0.705 55.399 56.329 -0.375 0.000 2.150 88 c CB 0.703 42.671 42.510 -0.903 0.000 2.361 88 c HN 1.078 nan 8.230 nan 0.000 0.535 89 G N 1.618 110.301 108.800 -0.196 0.000 2.719 89 G HA2 0.544 4.508 3.960 0.006 0.000 0.298 89 G HA3 0.544 4.508 3.960 0.006 0.000 0.298 89 G C -1.638 173.082 174.900 -0.300 0.000 1.411 89 G CA -0.192 44.699 45.100 -0.350 0.000 0.991 89 G HN 0.983 nan 8.290 nan 0.000 0.509 90 Q N 2.177 121.774 119.800 -0.338 0.000 2.340 90 Q HA 0.322 4.666 4.340 0.006 0.000 0.259 90 Q C -0.486 175.371 176.000 -0.239 0.000 0.964 90 Q CA -0.727 54.949 55.803 -0.211 0.000 0.900 90 Q CB 1.362 30.004 28.738 -0.161 0.000 1.228 90 Q HN 0.407 nan 8.270 nan 0.000 0.449 91 M N 5.296 124.809 119.600 -0.145 0.000 2.673 91 M HA 0.066 4.550 4.480 0.006 0.000 0.334 91 M C 0.759 176.901 176.300 -0.263 0.000 1.211 91 M CA -0.175 54.967 55.300 -0.263 0.000 0.962 91 M CB -0.569 31.780 32.600 -0.418 0.000 1.343 91 M HN 0.560 nan 8.290 nan 0.000 0.511 92 L N 1.622 122.745 121.223 -0.167 0.000 2.034 92 L HA 0.068 4.411 4.340 0.006 0.000 0.203 92 L C 0.752 177.444 176.870 -0.296 0.000 1.074 92 L CA 1.764 56.484 54.840 -0.200 0.000 0.748 92 L CB 0.073 42.110 42.059 -0.037 0.000 0.905 92 L HN 0.454 nan 8.230 nan 0.000 0.439 93 E N -2.057 117.999 120.200 -0.240 0.000 2.369 93 E HA 0.302 4.656 4.350 0.006 0.000 0.270 93 E C -1.050 175.405 176.600 -0.242 0.000 0.909 93 E CA -0.893 55.350 56.400 -0.261 0.000 0.775 93 E CB 0.676 30.298 29.700 -0.129 0.000 1.270 93 E HN 0.078 nan 8.360 nan 0.000 0.445 94 H N 1.234 120.249 119.070 -0.091 0.000 2.732 94 H HA 0.212 4.772 4.556 0.006 0.000 0.351 94 H C -1.894 173.399 175.328 -0.059 0.000 1.090 94 H CA -1.307 54.694 56.048 -0.079 0.000 1.431 94 H CB 0.206 29.927 29.762 -0.069 0.000 1.447 94 H HN 0.408 nan 8.280 nan 0.000 0.582 95 P HA 0.187 nan 4.420 nan 0.000 0.281 95 P C -0.065 177.239 177.300 0.006 0.000 1.249 95 P CA -0.682 62.464 63.100 0.077 0.000 0.810 95 P CB 0.919 32.638 31.700 0.031 0.000 1.008 96 L N 1.585 122.806 121.223 -0.003 0.000 2.416 96 L HA 0.378 4.722 4.340 0.006 0.000 0.272 96 L C 0.808 177.589 176.870 -0.148 0.000 1.161 96 L CA 0.212 54.968 54.840 -0.140 0.000 0.845 96 L CB 0.018 41.981 42.059 -0.160 0.000 1.119 96 L HN 0.535 nan 8.230 nan 0.000 0.464 97 T N -0.851 113.549 114.554 -0.256 0.000 2.909 97 T HA 0.687 5.040 4.350 0.006 0.000 0.299 97 T C -0.679 173.836 174.700 -0.309 0.000 1.073 97 T CA -0.721 61.288 62.100 -0.152 0.000 0.999 97 T CB 1.520 70.358 68.868 -0.049 0.000 1.098 97 T HN 0.146 nan 8.240 nan 0.000 0.477 98 F N 0.343 120.260 119.950 -0.055 0.000 2.557 98 F HA 0.799 5.329 4.527 0.007 0.000 0.336 98 F C 1.265 177.084 175.800 0.031 0.000 1.058 98 F CA -0.619 57.365 58.000 -0.027 0.000 0.988 98 F CB 1.212 40.178 39.000 -0.056 0.000 1.275 98 F HN 1.000 nan 8.300 nan 0.000 0.488 99 G N -0.389 108.589 108.800 0.297 0.000 2.535 99 G HA2 0.354 4.318 3.960 0.006 0.000 0.282 99 G HA3 0.354 4.318 3.960 0.006 0.000 0.282 99 G C 0.452 175.515 174.900 0.271 0.000 1.350 99 G CA -0.354 44.874 45.100 0.214 0.000 1.039 99 G HN 0.586 nan 8.290 nan 0.000 0.509 100 T N -0.331 114.332 114.554 0.182 0.000 3.023 100 T HA 0.381 4.735 4.350 0.006 0.000 0.266 100 T C 1.047 175.810 174.700 0.105 0.000 1.093 100 T CA 1.380 63.572 62.100 0.153 0.000 1.129 100 T CB -0.426 68.486 68.868 0.073 0.000 0.899 100 T HN 1.785 nan 8.240 nan 0.000 0.491 101 G N 0.377 109.170 108.800 -0.011 0.000 2.587 101 G HA2 0.077 4.041 3.960 0.006 0.000 0.686 101 G HA3 0.077 4.041 3.960 0.006 0.000 0.686 101 G C -0.733 174.020 174.900 -0.244 0.000 1.236 101 G CA -0.796 44.037 45.100 -0.445 0.000 0.820 101 G HN 0.210 nan 8.290 nan 0.000 0.645 102 T N 1.278 115.710 114.554 -0.203 0.000 3.031 102 T HA 0.493 4.847 4.350 0.006 0.000 0.305 102 T C -0.005 174.662 174.700 -0.054 0.000 0.985 102 T CA -0.667 61.369 62.100 -0.107 0.000 1.008 102 T CB 1.716 70.614 68.868 0.051 0.000 1.005 102 T HN 0.754 nan 8.240 nan 0.000 0.444 103 K N 2.739 123.025 120.400 -0.190 0.000 2.218 103 K HA 0.487 4.811 4.320 0.006 0.000 0.276 103 K C -0.501 176.204 176.600 0.174 0.000 1.022 103 K CA -0.824 55.459 56.287 -0.006 0.000 0.946 103 K CB 0.668 33.120 32.500 -0.081 0.000 1.000 103 K HN 0.389 nan 8.250 nan 0.000 0.468 104 L N 4.231 125.601 121.223 0.245 0.000 2.268 104 L HA 0.218 4.562 4.340 0.006 0.000 0.289 104 L C -0.340 176.664 176.870 0.223 0.000 1.064 104 L CA 0.367 55.337 54.840 0.217 0.000 0.824 104 L CB 0.638 42.852 42.059 0.259 0.000 1.202 104 L HN 0.676 nan 8.230 nan 0.000 0.433 105 E N 4.556 124.901 120.200 0.241 0.000 2.242 105 E HA 0.417 4.771 4.350 0.006 0.000 0.275 105 E C -1.173 175.536 176.600 0.183 0.000 1.002 105 E CA -0.730 55.826 56.400 0.260 0.000 0.841 105 E CB 1.023 30.917 29.700 0.323 0.000 1.109 105 E HN 0.640 nan 8.360 nan 0.000 0.394 106 L N 3.130 124.448 121.223 0.159 0.000 2.343 106 L HA 0.404 4.748 4.340 0.006 0.000 0.275 106 L C 0.253 177.175 176.870 0.088 0.000 1.056 106 L CA -0.749 54.142 54.840 0.085 0.000 0.804 106 L CB 1.237 43.310 42.059 0.024 0.000 1.203 106 L HN 0.500 nan 8.230 nan 0.000 0.440 107 K N 1.891 122.307 120.400 0.027 0.000 2.249 107 K HA 0.385 4.709 4.320 0.006 0.000 0.280 107 K C -0.545 175.908 176.600 -0.244 0.000 1.033 107 K CA -0.422 55.854 56.287 -0.019 0.000 0.946 107 K CB 1.104 33.616 32.500 0.019 0.000 1.005 107 K HN 0.460 nan 8.250 nan 0.000 0.469 108 R N 2.153 122.265 120.500 -0.646 0.000 2.888 108 R HA 0.609 4.953 4.340 0.006 0.000 0.264 108 R C -1.732 174.227 176.300 -0.568 0.000 1.045 108 R CA -0.551 55.089 56.100 -0.766 0.000 0.962 108 R CB 1.564 31.131 30.300 -1.222 0.000 1.210 108 R HN 0.616 nan 8.270 nan 0.000 0.479 109 A N 1.567 124.220 122.820 -0.278 0.000 2.327 109 A HA 0.369 4.693 4.320 0.006 0.000 0.283 109 A C -0.877 176.749 177.584 0.069 0.000 1.127 109 A CA -0.544 51.459 52.037 -0.058 0.000 0.810 109 A CB 0.188 19.171 19.000 -0.028 0.000 1.066 109 A HN 0.789 nan 8.150 nan 0.000 0.492 110 D N 0.762 121.290 120.400 0.213 0.000 2.571 110 D HA 0.339 4.983 4.640 0.006 0.000 0.231 110 D C 0.177 176.629 176.300 0.254 0.000 1.133 110 D CA 1.678 55.869 54.000 0.318 0.000 0.862 110 D CB 0.572 41.491 40.800 0.199 0.000 1.179 110 D HN 0.738 nan 8.370 nan 0.000 0.474 111 A N 1.321 124.349 122.820 0.346 0.000 2.398 111 A HA 0.686 5.010 4.320 0.006 0.000 0.301 111 A C -0.328 177.446 177.584 0.316 0.000 1.041 111 A CA -0.643 51.557 52.037 0.271 0.000 0.711 111 A CB 1.505 20.651 19.000 0.244 0.000 1.240 111 A HN 0.553 nan 8.150 nan 0.000 0.420 112 A N 3.168 126.123 122.820 0.225 0.000 2.351 112 A HA 0.716 5.039 4.320 0.006 0.000 0.257 112 A C -2.559 175.111 177.584 0.142 0.000 1.087 112 A CA -1.345 50.816 52.037 0.206 0.000 0.798 112 A CB -0.386 18.701 19.000 0.144 0.000 1.033 112 A HN 0.537 nan 8.150 nan 0.000 0.488 113 P HA 0.211 nan 4.420 nan 0.000 0.271 113 P C -0.482 176.862 177.300 0.074 0.000 1.216 113 P CA 0.335 63.459 63.100 0.039 0.000 0.771 113 P CB 0.703 32.306 31.700 -0.161 0.000 0.864 114 T N 3.128 117.751 114.554 0.115 0.000 3.016 114 T HA 0.266 4.620 4.350 0.006 0.000 0.335 114 T C 0.060 174.824 174.700 0.107 0.000 1.176 114 T CA -0.308 61.847 62.100 0.093 0.000 0.987 114 T CB -0.187 68.736 68.868 0.091 0.000 1.073 114 T HN 0.012 nan 8.240 nan 0.000 0.547 115 V N 3.332 123.287 119.914 0.070 0.000 2.498 115 V HA 0.530 4.654 4.120 0.006 0.000 0.279 115 V C 0.342 176.478 176.094 0.069 0.000 1.048 115 V CA -0.517 61.823 62.300 0.067 0.000 0.967 115 V CB 1.421 33.243 31.823 -0.002 0.000 0.988 115 V HN 0.798 nan 8.190 nan 0.000 0.473 116 S N 4.742 120.521 115.700 0.131 0.000 2.547 116 S HA 0.699 5.172 4.470 0.006 0.000 0.281 116 S C -0.661 173.960 174.600 0.035 0.000 1.118 116 S CA -0.426 57.808 58.200 0.056 0.000 0.947 116 S CB 1.961 65.290 63.200 0.216 0.000 1.053 116 S HN 0.688 nan 8.310 nan 0.000 0.482 117 I N 2.542 122.991 120.570 -0.200 0.000 2.603 117 I HA 0.720 4.894 4.170 0.006 0.000 0.300 117 I C -1.920 174.013 176.117 -0.306 0.000 1.017 117 I CA -1.021 60.272 61.300 -0.012 0.000 1.098 117 I CB 1.083 39.170 38.000 0.145 0.000 1.279 117 I HN 0.558 nan 8.210 nan 0.000 0.437 118 F N 5.894 125.867 119.950 0.038 0.000 2.556 118 F HA 0.585 5.112 4.527 -0.001 0.000 0.314 118 F C -2.431 173.177 175.800 -0.320 0.000 1.106 118 F CA -2.341 55.574 58.000 -0.143 0.000 0.911 118 F CB 1.398 40.340 39.000 -0.097 0.000 1.190 118 F HN 0.213 nan 8.300 nan 0.000 0.448 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.625 174.512 177.300 -0.272 0.000 1.244 119 P CA -1.377 61.311 63.100 -0.686 0.000 0.801 119 P CB 0.263 31.474 31.700 -0.815 0.000 1.006 120 P HA 0.004 nan 4.420 nan 0.000 0.265 120 P C -0.057 177.138 177.300 -0.175 0.000 1.193 120 P CA 0.348 63.251 63.100 -0.329 0.000 0.765 120 P CB 0.075 31.390 31.700 -0.643 0.000 0.823 121 S N 1.207 116.827 115.700 -0.133 0.000 2.576 121 S HA -0.005 4.468 4.470 0.006 0.000 0.272 121 S C 1.608 176.178 174.600 -0.050 0.000 1.352 121 S CA -0.014 58.141 58.200 -0.076 0.000 1.021 121 S CB 0.576 63.734 63.200 -0.069 0.000 0.887 121 S HN 0.433 nan 8.310 nan 0.000 0.542 122 S N 1.083 116.770 115.700 -0.022 0.000 2.368 122 S HA -0.156 4.318 4.470 0.006 0.000 0.225 122 S C 1.628 176.223 174.600 -0.007 0.000 1.030 122 S CA 1.721 59.920 58.200 -0.001 0.000 0.999 122 S CB -0.758 62.446 63.200 0.006 0.000 0.844 122 S HN 0.797 nan 8.310 nan 0.000 0.459 123 E N 1.194 121.383 120.200 -0.018 0.000 2.017 123 E HA -0.180 4.173 4.350 0.006 0.000 0.193 123 E C 2.214 178.798 176.600 -0.027 0.000 0.997 123 E CA 1.480 57.869 56.400 -0.019 0.000 0.804 123 E CB -0.475 29.212 29.700 -0.023 0.000 0.757 123 E HN 0.644 nan 8.360 nan 0.000 0.448 124 Q N 0.416 120.189 119.800 -0.045 0.000 2.152 124 Q HA -0.184 4.160 4.340 0.006 0.000 0.206 124 Q C 1.887 177.859 176.000 -0.048 0.000 0.985 124 Q CA 1.131 56.899 55.803 -0.058 0.000 0.863 124 Q CB -0.179 28.504 28.738 -0.092 0.000 0.904 124 Q HN 0.315 nan 8.270 nan 0.000 0.422 125 L N 0.078 121.279 121.223 -0.037 0.000 2.633 125 L HA -0.100 4.244 4.340 0.006 0.000 0.235 125 L C 1.600 178.477 176.870 0.012 0.000 1.163 125 L CA 0.747 55.586 54.840 -0.002 0.000 0.859 125 L CB 0.005 42.087 42.059 0.038 0.000 0.973 125 L HN 0.212 nan 8.230 nan 0.000 0.451 126 T N -2.454 112.099 114.554 -0.001 0.000 3.044 126 T HA 0.023 4.377 4.350 0.006 0.000 0.250 126 T C 1.709 176.408 174.700 -0.002 0.000 1.081 126 T CA 0.419 62.521 62.100 0.003 0.000 1.040 126 T CB 0.317 69.186 68.868 0.000 0.000 0.962 126 T HN 0.162 nan 8.240 nan 0.000 0.506 127 S N 0.300 115.994 115.700 -0.011 0.000 2.556 127 S HA 0.386 4.860 4.470 0.006 0.000 0.216 127 S C 1.727 176.321 174.600 -0.010 0.000 0.970 127 S CA 0.344 58.537 58.200 -0.013 0.000 0.912 127 S CB 0.305 63.491 63.200 -0.023 0.000 0.790 127 S HN 0.656 nan 8.310 nan 0.000 0.504 128 G N 1.029 109.828 108.800 -0.003 0.000 2.176 128 G HA2 -0.151 3.813 3.960 0.006 0.000 0.253 128 G HA3 -0.151 3.813 3.960 0.006 0.000 0.253 128 G C 0.199 175.098 174.900 -0.001 0.000 0.979 128 G CA -0.213 44.891 45.100 0.006 0.000 0.641 128 G HN 0.840 nan 8.290 nan 0.000 0.530 129 G N -0.966 107.819 108.800 -0.024 0.000 2.498 129 G HA2 0.918 4.881 3.960 0.006 0.000 0.312 129 G HA3 0.918 4.881 3.960 0.006 0.000 0.312 129 G C -0.521 174.319 174.900 -0.099 0.000 1.230 129 G CA -0.040 45.029 45.100 -0.051 0.000 0.968 129 G HN 1.657 nan 8.290 nan 0.000 0.481 130 A N 0.630 123.356 122.820 -0.157 0.000 2.429 130 A HA 0.759 5.082 4.320 0.006 0.000 0.289 130 A C -0.254 177.115 177.584 -0.359 0.000 1.043 130 A CA -0.355 51.482 52.037 -0.333 0.000 0.722 130 A CB 1.294 19.974 19.000 -0.533 0.000 1.243 130 A HN 1.712 nan 8.150 nan 0.000 0.415 131 S N 1.029 116.516 115.700 -0.355 0.000 2.532 131 S HA 0.718 5.192 4.470 0.006 0.000 0.299 131 S C -0.605 173.789 174.600 -0.343 0.000 1.105 131 S CA -0.692 57.309 58.200 -0.332 0.000 1.018 131 S CB 1.414 64.468 63.200 -0.243 0.000 1.021 131 S HN 0.983 nan 8.310 nan 0.000 0.483 132 V N 3.022 122.704 119.914 -0.385 0.000 2.370 132 V HA 0.456 4.580 4.120 0.006 0.000 0.279 132 V C -0.128 175.908 176.094 -0.097 0.000 1.029 132 V CA -0.722 61.448 62.300 -0.216 0.000 0.870 132 V CB 1.060 32.751 31.823 -0.220 0.000 0.984 132 V HN 0.809 nan 8.190 nan 0.000 0.451 133 V N 4.150 124.090 119.914 0.043 0.000 2.472 133 V HA 0.401 4.525 4.120 0.006 0.000 0.290 133 V C -0.039 176.174 176.094 0.198 0.000 1.037 133 V CA -0.359 61.934 62.300 -0.012 0.000 0.908 133 V CB 1.678 33.289 31.823 -0.353 0.000 0.985 133 V HN 1.033 nan 8.190 nan 0.000 0.454 134 c N 6.557 125.245 118.600 0.147 0.000 2.364 134 c HA 0.690 5.264 4.570 0.006 0.000 0.324 134 c C -0.805 173.261 174.090 -0.040 0.000 1.234 134 c CA -0.728 55.661 56.329 0.100 0.000 1.417 134 c CB -0.187 42.279 42.510 -0.074 0.000 2.101 134 c HN 0.683 nan 8.230 nan 0.000 0.466 135 F N 6.110 126.196 119.950 0.226 0.000 2.404 135 F HA 0.581 5.116 4.527 0.012 0.000 0.354 135 F C 0.239 176.111 175.800 0.121 0.000 1.122 135 F CA -0.726 57.371 58.000 0.161 0.000 1.080 135 F CB 1.179 40.300 39.000 0.201 0.000 1.131 135 F HN 0.328 nan 8.300 nan 0.000 0.471 136 L N 4.872 126.291 121.223 0.327 0.000 2.301 136 L HA 0.426 4.770 4.340 0.006 0.000 0.278 136 L C -0.629 176.482 176.870 0.400 0.000 1.022 136 L CA -0.290 54.696 54.840 0.242 0.000 0.854 136 L CB 0.736 42.840 42.059 0.074 0.000 1.226 136 L HN 0.625 nan 8.230 nan 0.000 0.429 137 N N 2.920 121.803 118.700 0.306 0.000 2.384 137 N HA 0.341 5.085 4.740 0.006 0.000 0.301 137 N C -0.489 175.143 175.510 0.203 0.000 1.133 137 N CA -0.917 52.269 53.050 0.226 0.000 0.853 137 N CB 1.000 39.544 38.487 0.096 0.000 1.241 137 N HN 0.460 nan 8.380 nan 0.000 0.502 138 N N 1.188 119.920 118.700 0.055 0.000 2.667 138 N HA -0.189 4.555 4.740 0.006 0.000 0.263 138 N C -1.328 174.247 175.510 0.108 0.000 1.038 138 N CA 0.979 54.032 53.050 0.004 0.000 0.749 138 N CB -1.181 37.320 38.487 0.023 0.000 0.892 138 N HN 0.404 nan 8.380 nan 0.000 0.546 139 F N -1.097 118.913 119.950 0.101 0.000 2.557 139 F HA 0.836 5.365 4.527 0.003 0.000 0.336 139 F C -0.182 175.796 175.800 0.297 0.000 1.058 139 F CA -1.338 56.713 58.000 0.085 0.000 0.988 139 F CB 1.190 40.060 39.000 -0.216 0.000 1.275 139 F HN 0.059 nan 8.300 nan 0.000 0.488 140 Y N 1.131 121.714 120.300 0.471 0.000 2.409 140 Y HA 0.410 4.963 4.550 0.005 0.000 0.321 140 Y C -3.023 173.134 175.900 0.429 0.000 1.209 140 Y CA -2.169 56.183 58.100 0.419 0.000 1.086 140 Y CB 1.961 40.571 38.460 0.250 0.000 1.320 140 Y HN 0.488 nan 8.280 nan 0.000 0.440 141 P HA 0.084 nan 4.420 nan 0.000 0.274 141 P C -0.046 177.185 177.300 -0.116 0.000 1.260 141 P CA -0.008 62.592 63.100 -0.833 0.000 0.793 141 P CB 0.881 32.171 31.700 -0.683 0.000 1.048 142 K N -0.281 119.867 120.400 -0.421 0.000 2.097 142 K HA -0.086 4.238 4.320 0.006 0.000 0.206 142 K C -0.072 176.484 176.600 -0.074 0.000 1.049 142 K CA 1.112 57.118 56.287 -0.469 0.000 0.933 142 K CB -0.655 31.035 32.500 -1.351 0.000 0.717 142 K HN 0.262 nan 8.250 nan 0.000 0.442 143 D N 2.146 122.442 120.400 -0.173 0.000 2.426 143 D HA 0.012 4.655 4.640 0.006 0.000 0.261 143 D C -0.167 176.144 176.300 0.018 0.000 1.245 143 D CA 0.678 54.608 54.000 -0.116 0.000 0.917 143 D CB 0.529 41.233 40.800 -0.160 0.000 1.123 143 D HN 0.223 nan 8.370 nan 0.000 0.508 144 I N 2.253 122.816 120.570 -0.011 0.000 2.894 144 I HA 0.298 4.472 4.170 0.006 0.000 0.302 144 I C -1.352 174.762 176.117 -0.006 0.000 1.188 144 I CA -0.685 60.584 61.300 -0.051 0.000 1.014 144 I CB 2.547 40.292 38.000 -0.425 0.000 1.242 144 I HN 0.263 nan 8.210 nan 0.000 0.430 145 N N 4.893 123.581 118.700 -0.019 0.000 2.225 145 N HA 0.636 5.380 4.740 0.006 0.000 0.298 145 N C -2.061 173.440 175.510 -0.014 0.000 1.076 145 N CA -0.329 52.732 53.050 0.019 0.000 0.792 145 N CB 2.645 41.137 38.487 0.009 0.000 1.498 145 N HN 0.309 nan 8.380 nan 0.000 0.474 146 V N 2.763 122.686 119.914 0.015 0.000 2.577 146 V HA 0.450 4.573 4.120 0.006 0.000 0.303 146 V C -0.607 175.471 176.094 -0.027 0.000 1.042 146 V CA -0.718 61.548 62.300 -0.055 0.000 0.872 146 V CB 1.849 33.615 31.823 -0.095 0.000 0.998 146 V HN 0.590 nan 8.190 nan 0.000 0.423 147 K N 3.066 123.416 120.400 -0.083 0.000 2.259 147 K HA 0.538 4.861 4.320 0.006 0.000 0.252 147 K C -1.645 174.918 176.600 -0.062 0.000 0.936 147 K CA -0.574 55.712 56.287 -0.003 0.000 0.810 147 K CB 2.604 35.110 32.500 0.009 0.000 1.143 147 K HN 0.561 nan 8.250 nan 0.000 0.427 148 W N 2.109 123.419 121.300 0.016 0.000 2.478 148 W HA 0.344 5.008 4.660 0.006 0.000 0.318 148 W C -0.195 176.329 176.519 0.009 0.000 1.062 148 W CA -0.497 56.863 57.345 0.024 0.000 1.210 148 W CB 1.382 30.865 29.460 0.038 0.000 1.325 148 W HN 0.173 nan 8.180 nan 0.000 0.496 149 K N 4.888 125.428 120.400 0.232 0.000 2.502 149 K HA 0.427 4.751 4.320 0.006 0.000 0.254 149 K C -1.027 175.604 176.600 0.051 0.000 0.947 149 K CA -0.884 55.462 56.287 0.098 0.000 0.834 149 K CB 2.257 34.770 32.500 0.020 0.000 1.112 149 K HN 0.472 nan 8.250 nan 0.000 0.427 150 I N 3.695 124.241 120.570 -0.039 0.000 2.304 150 I HA 0.077 4.250 4.170 0.006 0.000 0.291 150 I C -0.530 175.403 176.117 -0.308 0.000 1.018 150 I CA 0.192 61.336 61.300 -0.259 0.000 1.260 150 I CB 0.411 38.211 38.000 -0.334 0.000 1.390 150 I HN 0.734 nan 8.210 nan 0.000 0.475 151 D N 6.205 126.422 120.400 -0.305 0.000 2.697 151 D HA -0.180 4.463 4.640 0.006 0.000 0.238 151 D C 0.926 177.150 176.300 -0.127 0.000 1.152 151 D CA 1.334 55.213 54.000 -0.202 0.000 0.666 151 D CB -0.908 39.787 40.800 -0.176 0.000 1.037 151 D HN 1.163 nan 8.370 nan 0.000 0.423 152 G N 0.049 108.788 108.800 -0.101 0.000 2.187 152 G HA2 -0.272 3.692 3.960 0.006 0.000 0.261 152 G HA3 -0.272 3.692 3.960 0.006 0.000 0.261 152 G C 0.183 175.051 174.900 -0.054 0.000 1.000 152 G CA 0.972 46.033 45.100 -0.064 0.000 0.718 152 G HN 1.336 nan 8.290 nan 0.000 0.519 153 S N -1.049 114.612 115.700 -0.065 0.000 2.677 153 S HA 0.617 5.091 4.470 0.006 0.000 0.283 153 S C -0.434 174.149 174.600 -0.027 0.000 1.159 153 S CA -0.170 58.002 58.200 -0.047 0.000 1.001 153 S CB 2.366 65.529 63.200 -0.062 0.000 1.032 153 S HN 0.623 nan 8.310 nan 0.000 0.487 154 E N 2.065 122.266 120.200 0.003 0.000 2.442 154 E HA 0.104 4.457 4.350 0.006 0.000 0.262 154 E C -0.237 176.387 176.600 0.041 0.000 1.004 154 E CA -0.039 56.384 56.400 0.039 0.000 0.928 154 E CB 0.564 30.287 29.700 0.039 0.000 0.937 154 E HN 0.656 nan 8.360 nan 0.000 0.446 155 R N 3.222 123.771 120.500 0.083 0.000 2.538 155 R HA 0.119 4.463 4.340 0.006 0.000 0.292 155 R C 0.289 176.640 176.300 0.085 0.000 1.008 155 R CA -0.304 55.834 56.100 0.062 0.000 0.896 155 R CB 1.008 31.334 30.300 0.044 0.000 1.187 155 R HN 0.715 nan 8.270 nan 0.000 0.440 156 Q N 1.194 121.029 119.800 0.058 0.000 2.159 156 Q HA 0.122 4.466 4.340 0.006 0.000 0.194 156 Q C -0.011 176.011 176.000 0.036 0.000 0.968 156 Q CA 0.264 56.105 55.803 0.063 0.000 0.837 156 Q CB 0.167 28.937 28.738 0.054 0.000 0.920 156 Q HN 0.518 nan 8.270 nan 0.000 0.485 157 N N 0.425 119.136 118.700 0.018 0.000 2.454 157 N HA 0.085 4.829 4.740 0.006 0.000 0.254 157 N C 0.708 176.198 175.510 -0.032 0.000 1.228 157 N CA 1.428 54.479 53.050 0.001 0.000 0.900 157 N CB 1.000 39.490 38.487 0.004 0.000 1.089 157 N HN 0.556 nan 8.380 nan 0.000 0.449 158 G N -0.459 108.313 108.800 -0.047 0.000 2.176 158 G HA2 -0.235 3.729 3.960 0.006 0.000 0.232 158 G HA3 -0.235 3.729 3.960 0.006 0.000 0.232 158 G C -0.256 174.555 174.900 -0.147 0.000 0.986 158 G CA -0.063 44.980 45.100 -0.096 0.000 0.643 158 G HN 0.472 nan 8.290 nan 0.000 0.522 159 V N 1.541 121.397 119.914 -0.098 0.000 2.481 159 V HA 0.735 4.859 4.120 0.006 0.000 0.286 159 V C 0.482 176.556 176.094 -0.033 0.000 1.042 159 V CA -0.489 61.759 62.300 -0.086 0.000 0.928 159 V CB 1.756 33.597 31.823 0.030 0.000 0.986 159 V HN 0.287 nan 8.190 nan 0.000 0.462 160 L N 5.054 126.247 121.223 -0.050 0.000 2.406 160 L HA 0.582 4.926 4.340 0.006 0.000 0.272 160 L C -0.649 176.163 176.870 -0.096 0.000 0.980 160 L CA -0.467 54.344 54.840 -0.049 0.000 0.831 160 L CB 2.055 44.076 42.059 -0.063 0.000 1.253 160 L HN 0.610 nan 8.230 nan 0.000 0.406 161 N N 1.341 119.943 118.700 -0.164 0.000 2.384 161 N HA 0.551 5.295 4.740 0.006 0.000 0.301 161 N C -1.092 174.051 175.510 -0.612 0.000 1.133 161 N CA -0.438 52.323 53.050 -0.481 0.000 0.853 161 N CB 2.396 40.439 38.487 -0.740 0.000 1.241 161 N HN 0.387 nan 8.380 nan 0.000 0.502 162 S N 0.242 115.492 115.700 -0.750 0.000 2.546 162 S HA 0.681 5.155 4.470 0.006 0.000 0.274 162 S C -1.905 172.404 174.600 -0.484 0.000 1.121 162 S CA -0.682 57.285 58.200 -0.388 0.000 0.887 162 S CB 0.861 63.990 63.200 -0.119 0.000 1.094 162 S HN 0.409 nan 8.310 nan 0.000 0.474 163 W N 3.140 124.530 121.300 0.150 0.000 2.900 163 W HA 0.295 4.959 4.660 0.006 0.000 0.336 163 W C 0.280 176.892 176.519 0.156 0.000 1.064 163 W CA -0.710 56.741 57.345 0.176 0.000 1.237 163 W CB 1.368 30.936 29.460 0.180 0.000 1.391 163 W HN 0.808 nan 8.180 nan 0.000 0.468 164 T N -0.919 113.830 114.554 0.325 0.000 2.788 164 T HA 0.255 4.609 4.350 0.006 0.000 0.287 164 T C 0.019 174.874 174.700 0.258 0.000 1.007 164 T CA -0.254 61.973 62.100 0.211 0.000 1.005 164 T CB 1.592 70.519 68.868 0.100 0.000 1.012 164 T HN 0.136 nan 8.240 nan 0.000 0.530 165 D N 0.168 120.673 120.400 0.175 0.000 2.423 165 D HA 0.212 4.856 4.640 0.006 0.000 0.255 165 D C 0.198 176.507 176.300 0.014 0.000 1.174 165 D CA -0.494 53.623 54.000 0.195 0.000 1.008 165 D CB 0.529 41.417 40.800 0.146 0.000 1.101 165 D HN 0.737 nan 8.370 nan 0.000 0.516 166 Q N 0.761 120.508 119.800 -0.089 0.000 2.286 166 Q HA -0.023 4.321 4.340 0.006 0.000 0.290 166 Q C -0.568 175.263 176.000 -0.281 0.000 1.049 166 Q CA 0.029 55.492 55.803 -0.566 0.000 0.923 166 Q CB 0.460 28.965 28.738 -0.388 0.000 1.183 166 Q HN 0.284 nan 8.270 nan 0.000 0.383 167 D N 1.217 121.429 120.400 -0.312 0.000 2.400 167 D HA -0.013 4.631 4.640 0.006 0.000 0.238 167 D C 0.035 176.264 176.300 -0.119 0.000 1.157 167 D CA 0.355 54.254 54.000 -0.169 0.000 0.889 167 D CB 0.860 41.563 40.800 -0.161 0.000 1.199 167 D HN 0.523 nan 8.370 nan 0.000 0.436 168 S N 1.127 116.784 115.700 -0.073 0.000 2.593 168 S HA 0.067 4.541 4.470 0.006 0.000 0.217 168 S C 0.836 175.408 174.600 -0.048 0.000 0.966 168 S CA 0.179 58.350 58.200 -0.048 0.000 0.914 168 S CB 0.116 63.299 63.200 -0.027 0.000 0.776 168 S HN 0.433 nan 8.310 nan 0.000 0.523 169 K N -0.119 120.244 120.400 -0.062 0.000 2.556 169 K HA 0.205 4.528 4.320 0.006 0.000 0.201 169 K C 0.573 177.132 176.600 -0.068 0.000 1.423 169 K CA 0.019 56.273 56.287 -0.054 0.000 1.010 169 K CB 0.290 32.763 32.500 -0.045 0.000 1.409 169 K HN -0.002 nan 8.250 nan 0.000 0.538 170 D N 0.899 121.246 120.400 -0.087 0.000 2.240 170 D HA 0.053 4.697 4.640 0.006 0.000 0.206 170 D C 0.216 176.436 176.300 -0.134 0.000 0.963 170 D CA 0.675 54.616 54.000 -0.099 0.000 0.863 170 D CB 0.546 41.285 40.800 -0.101 0.000 0.973 170 D HN -0.090 nan 8.370 nan 0.000 0.501 171 S N -0.762 114.842 115.700 -0.160 0.000 3.261 171 S HA -0.143 4.331 4.470 0.006 0.000 0.287 171 S C 0.554 175.003 174.600 -0.252 0.000 1.281 171 S CA 0.752 58.837 58.200 -0.192 0.000 1.053 171 S CB -1.330 61.769 63.200 -0.169 0.000 1.251 171 S HN 0.243 nan 8.310 nan 0.000 0.659 172 T N 0.212 114.614 114.554 -0.253 0.000 2.824 172 T HA 0.628 4.982 4.350 0.006 0.000 0.277 172 T C -0.327 174.054 174.700 -0.532 0.000 0.975 172 T CA 0.068 62.037 62.100 -0.219 0.000 0.966 172 T CB 0.439 69.230 68.868 -0.129 0.000 1.054 172 T HN 0.239 nan 8.240 nan 0.000 0.533 173 Y N -0.440 119.667 120.300 -0.321 0.000 2.512 173 Y HA 0.565 5.119 4.550 0.006 0.000 0.348 173 Y C 0.271 175.512 175.900 -1.098 0.000 0.990 173 Y CA -0.768 56.972 58.100 -0.600 0.000 1.033 173 Y CB 2.341 40.411 38.460 -0.649 0.000 1.259 173 Y HN 0.545 nan 8.280 nan 0.000 0.461 174 S N 2.747 118.176 115.700 -0.451 0.000 2.627 174 S HA 0.749 5.223 4.470 0.006 0.000 0.283 174 S C -1.379 173.408 174.600 0.313 0.000 1.127 174 S CA -0.910 57.214 58.200 -0.126 0.000 0.863 174 S CB 2.253 65.452 63.200 -0.003 0.000 1.121 174 S HN 0.662 nan 8.310 nan 0.000 0.479 175 M N 1.741 121.635 119.600 0.491 0.000 2.520 175 M HA 0.613 5.096 4.480 0.006 0.000 0.283 175 M C -1.827 174.587 176.300 0.191 0.000 1.237 175 M CA -0.301 55.174 55.300 0.292 0.000 0.885 175 M CB 2.133 34.950 32.600 0.361 0.000 1.727 175 M HN 0.670 nan 8.290 nan 0.000 0.468 176 S N 1.933 117.635 115.700 0.004 0.000 2.571 176 S HA 0.717 5.191 4.470 0.006 0.000 0.284 176 S C -1.650 172.883 174.600 -0.111 0.000 1.128 176 S CA -0.427 57.799 58.200 0.044 0.000 0.970 176 S CB 1.968 65.254 63.200 0.143 0.000 1.039 176 S HN 0.756 nan 8.310 nan 0.000 0.485 177 S N 2.784 118.460 115.700 -0.039 0.000 2.521 177 S HA 0.769 5.243 4.470 0.006 0.000 0.295 177 S C -1.183 173.519 174.600 0.170 0.000 1.098 177 S CA -0.370 57.879 58.200 0.082 0.000 0.999 177 S CB 1.405 64.750 63.200 0.242 0.000 1.034 177 S HN 0.789 nan 8.310 nan 0.000 0.483 178 T N 4.810 119.385 114.554 0.036 0.000 2.847 178 T HA 0.407 4.761 4.350 0.006 0.000 0.291 178 T C -1.021 173.477 174.700 -0.336 0.000 0.998 178 T CA -0.445 61.579 62.100 -0.127 0.000 0.967 178 T CB 1.075 69.850 68.868 -0.155 0.000 0.954 178 T HN 0.515 nan 8.240 nan 0.000 0.441 179 L N 4.071 124.860 121.223 -0.724 0.000 2.259 179 L HA 0.530 4.874 4.340 0.006 0.000 0.288 179 L C -0.267 176.297 176.870 -0.510 0.000 1.051 179 L CA 0.178 54.523 54.840 -0.825 0.000 0.824 179 L CB 0.464 41.636 42.059 -1.479 0.000 1.206 179 L HN 0.582 nan 8.230 nan 0.000 0.429 180 T N 6.655 121.016 114.554 -0.322 0.000 2.749 180 T HA 0.624 4.978 4.350 0.006 0.000 0.287 180 T C -0.004 174.596 174.700 -0.166 0.000 0.970 180 T CA -0.263 61.696 62.100 -0.234 0.000 0.980 180 T CB 0.663 69.429 68.868 -0.170 0.000 0.924 180 T HN 0.464 nan 8.240 nan 0.000 0.456 181 L N 1.352 122.488 121.223 -0.146 0.000 2.230 181 L HA 0.604 4.948 4.340 0.006 0.000 0.255 181 L C 0.522 177.378 176.870 -0.024 0.000 1.039 181 L CA -1.253 53.558 54.840 -0.049 0.000 0.846 181 L CB 1.705 43.780 42.059 0.026 0.000 1.419 181 L HN 0.431 nan 8.230 nan 0.000 0.435 182 T N -0.282 114.292 114.554 0.035 0.000 2.910 182 T HA 0.067 4.420 4.350 0.006 0.000 0.293 182 T C 0.922 175.682 174.700 0.100 0.000 1.015 182 T CA -0.358 61.768 62.100 0.043 0.000 1.094 182 T CB 1.464 70.360 68.868 0.047 0.000 0.968 182 T HN 0.573 nan 8.240 nan 0.000 0.521 183 K N 1.696 122.148 120.400 0.086 0.000 2.113 183 K HA -0.199 4.125 4.320 0.006 0.000 0.208 183 K C 1.131 177.841 176.600 0.184 0.000 1.047 183 K CA 1.762 58.146 56.287 0.161 0.000 0.928 183 K CB 0.009 32.572 32.500 0.104 0.000 0.716 183 K HN 0.481 nan 8.250 nan 0.000 0.446 184 D N 0.562 121.027 120.400 0.109 0.000 2.117 184 D HA -0.164 4.480 4.640 0.006 0.000 0.198 184 D C 1.789 178.139 176.300 0.084 0.000 0.982 184 D CA 1.104 55.149 54.000 0.075 0.000 0.828 184 D CB -0.040 40.787 40.800 0.044 0.000 0.967 184 D HN 0.454 nan 8.370 nan 0.000 0.464 185 E N -0.636 119.636 120.200 0.119 0.000 2.152 185 E HA -0.191 4.163 4.350 0.006 0.000 0.192 185 E C 1.968 178.729 176.600 0.267 0.000 0.983 185 E CA 0.359 56.851 56.400 0.154 0.000 0.818 185 E CB -0.040 29.755 29.700 0.158 0.000 0.758 185 E HN 0.255 nan 8.360 nan 0.000 0.467 186 Y N 1.741 122.135 120.300 0.157 0.000 2.200 186 Y HA -0.099 4.454 4.550 0.006 0.000 0.290 186 Y C 1.542 177.596 175.900 0.256 0.000 1.137 186 Y CA 1.723 59.968 58.100 0.241 0.000 1.163 186 Y CB 0.065 38.582 38.460 0.096 0.000 0.988 186 Y HN 0.026 nan 8.280 nan 0.000 0.518 187 E N -0.086 120.083 120.200 -0.053 0.000 2.481 187 E HA -0.050 4.303 4.350 0.006 0.000 0.195 187 E C 1.933 178.447 176.600 -0.143 0.000 1.047 187 E CA 0.182 56.473 56.400 -0.182 0.000 0.867 187 E CB -0.019 29.642 29.700 -0.065 0.000 0.858 187 E HN 0.570 nan 8.360 nan 0.000 0.513 188 R N 0.212 120.627 120.500 -0.141 0.000 2.193 188 R HA 0.035 4.378 4.340 0.006 0.000 0.213 188 R C 0.837 176.836 176.300 -0.502 0.000 1.055 188 R CA 0.673 56.591 56.100 -0.304 0.000 0.995 188 R CB 0.146 30.235 30.300 -0.352 0.000 0.893 188 R HN 0.195 nan 8.270 nan 0.000 0.459 189 H N -1.468 117.540 119.070 -0.103 0.000 2.737 189 H HA 0.172 4.731 4.556 0.006 0.000 0.358 189 H C 0.236 175.422 175.328 -0.237 0.000 1.187 189 H CA -0.640 55.295 56.048 -0.188 0.000 1.221 189 H CB 1.776 31.374 29.762 -0.273 0.000 1.799 189 H HN -0.129 nan 8.280 nan 0.000 0.568 190 N N -0.411 118.208 118.700 -0.134 0.000 2.382 190 N HA -0.062 4.681 4.740 0.006 0.000 0.200 190 N C -0.266 175.108 175.510 -0.227 0.000 1.122 190 N CA 0.218 53.183 53.050 -0.141 0.000 0.870 190 N CB 0.828 39.266 38.487 -0.082 0.000 1.176 190 N HN 0.347 nan 8.380 nan 0.000 0.474 191 S N -0.068 115.415 115.700 -0.362 0.000 2.449 191 S HA 0.482 4.956 4.470 0.006 0.000 0.310 191 S C -1.615 172.606 174.600 -0.633 0.000 1.096 191 S CA -0.433 57.537 58.200 -0.384 0.000 1.095 191 S CB 0.142 63.206 63.200 -0.226 0.000 1.007 191 S HN 0.170 nan 8.310 nan 0.000 0.474 192 Y N 2.579 122.648 120.300 -0.384 0.000 2.326 192 Y HA 0.417 4.970 4.550 0.006 0.000 0.329 192 Y C 0.586 176.398 175.900 -0.147 0.000 0.973 192 Y CA -0.635 57.297 58.100 -0.280 0.000 1.162 192 Y CB 2.317 40.476 38.460 -0.501 0.000 1.147 192 Y HN 0.485 nan 8.280 nan 0.000 0.456 193 T N 2.886 117.520 114.554 0.133 0.000 2.887 193 T HA 0.358 4.711 4.350 0.006 0.000 0.288 193 T C -1.428 173.229 174.700 -0.072 0.000 1.021 193 T CA -0.515 61.603 62.100 0.029 0.000 1.000 193 T CB 1.199 70.052 68.868 -0.025 0.000 1.034 193 T HN 0.713 nan 8.240 nan 0.000 0.467 194 c N 4.335 122.759 118.600 -0.293 0.000 2.321 194 c HA 0.513 5.087 4.570 0.006 0.000 0.323 194 c C -0.045 173.819 174.090 -0.375 0.000 1.191 194 c CA -0.606 55.325 56.329 -0.663 0.000 1.455 194 c CB -0.854 41.090 42.510 -0.943 0.000 2.083 194 c HN 0.908 nan 8.230 nan 0.000 0.442 195 E N 3.296 123.315 120.200 -0.301 0.000 2.259 195 E HA 0.546 4.899 4.350 0.006 0.000 0.281 195 E C -0.269 176.227 176.600 -0.173 0.000 1.027 195 E CA -0.096 56.197 56.400 -0.178 0.000 0.838 195 E CB 1.561 31.195 29.700 -0.110 0.000 1.066 195 E HN 0.829 nan 8.360 nan 0.000 0.401 196 A N 3.197 125.939 122.820 -0.131 0.000 2.310 196 A HA 0.337 4.661 4.320 0.006 0.000 0.304 196 A C -0.394 177.149 177.584 -0.068 0.000 1.231 196 A CA -0.634 51.331 52.037 -0.120 0.000 0.799 196 A CB 1.054 19.970 19.000 -0.140 0.000 1.162 196 A HN 0.463 nan 8.150 nan 0.000 0.486 197 T N 2.749 117.272 114.554 -0.052 0.000 2.733 197 T HA 0.505 4.859 4.350 0.006 0.000 0.294 197 T C -0.547 174.165 174.700 0.020 0.000 0.956 197 T CA 0.389 62.477 62.100 -0.020 0.000 0.987 197 T CB -0.020 68.833 68.868 -0.024 0.000 0.920 197 T HN 0.772 nan 8.240 nan 0.000 0.470 198 H N 1.152 120.163 119.070 -0.098 0.000 2.946 198 H HA 0.414 4.975 4.556 0.007 0.000 0.365 198 H C 0.901 176.190 175.328 -0.066 0.000 1.197 198 H CA -0.977 55.006 56.048 -0.108 0.000 1.131 198 H CB 1.635 31.316 29.762 -0.135 0.000 1.849 198 H HN 0.414 nan 8.280 nan 0.000 0.555 199 K N 0.262 120.205 120.400 -0.761 0.000 2.097 199 K HA -0.134 4.190 4.320 0.006 0.000 0.206 199 K C 1.236 177.651 176.600 -0.309 0.000 1.049 199 K CA 1.944 57.937 56.287 -0.490 0.000 0.933 199 K CB -0.227 31.976 32.500 -0.495 0.000 0.717 199 K HN 0.760 nan 8.250 nan 0.000 0.442 200 T N -1.807 112.567 114.554 -0.301 0.000 2.897 200 T HA -0.070 4.284 4.350 0.006 0.000 0.271 200 T C 1.000 175.713 174.700 0.021 0.000 1.084 200 T CA 0.878 62.978 62.100 -0.000 0.000 1.123 200 T CB -0.045 68.953 68.868 0.216 0.000 0.865 200 T HN 0.106 nan 8.240 nan 0.000 0.496 201 S N -1.462 114.242 115.700 0.006 0.000 2.595 201 S HA 0.516 4.989 4.470 0.006 0.000 0.281 201 S C 0.800 175.392 174.600 -0.013 0.000 1.117 201 S CA -0.531 57.675 58.200 0.010 0.000 0.873 201 S CB 1.877 65.096 63.200 0.031 0.000 1.108 201 S HN 0.191 nan 8.310 nan 0.000 0.477 202 T N 1.790 116.337 114.554 -0.010 0.000 2.894 202 T HA 0.164 4.518 4.350 0.006 0.000 0.258 202 T C 0.476 175.168 174.700 -0.014 0.000 1.043 202 T CA 0.657 62.747 62.100 -0.016 0.000 1.141 202 T CB -0.074 68.786 68.868 -0.013 0.000 0.873 202 T HN 0.500 nan 8.240 nan 0.000 0.449 203 S N 2.641 118.335 115.700 -0.009 0.000 2.525 203 S HA 0.415 4.888 4.470 0.006 0.000 0.278 203 S C -2.506 172.087 174.600 -0.012 0.000 1.234 203 S CA -1.266 56.928 58.200 -0.011 0.000 1.058 203 S CB 1.097 64.292 63.200 -0.009 0.000 0.983 203 S HN 0.193 nan 8.310 nan 0.000 0.495 204 P HA 0.108 nan 4.420 nan 0.000 0.265 204 P C -0.716 176.567 177.300 -0.029 0.000 1.193 204 P CA -0.258 62.826 63.100 -0.026 0.000 0.765 204 P CB 0.076 31.754 31.700 -0.036 0.000 0.823 205 I N 3.263 123.814 120.570 -0.032 0.000 2.471 205 I HA 0.063 4.236 4.170 0.006 0.000 0.286 205 I C 0.392 176.475 176.117 -0.056 0.000 1.079 205 I CA 0.171 61.451 61.300 -0.033 0.000 1.398 205 I CB 0.421 38.403 38.000 -0.030 0.000 1.403 205 I HN 0.067 nan 8.210 nan 0.000 0.530 206 V N 6.671 126.557 119.914 -0.047 0.000 2.540 206 V HA 0.627 4.751 4.120 0.006 0.000 0.302 206 V C -0.054 176.012 176.094 -0.047 0.000 1.035 206 V CA -0.882 61.383 62.300 -0.058 0.000 0.873 206 V CB 1.792 33.588 31.823 -0.045 0.000 0.992 206 V HN 0.522 nan 8.190 nan 0.000 0.428 207 K N 2.330 122.694 120.400 -0.060 0.000 2.464 207 K HA 0.854 5.178 4.320 0.006 0.000 0.253 207 K C -1.117 175.482 176.600 -0.002 0.000 0.933 207 K CA -0.487 55.782 56.287 -0.029 0.000 0.801 207 K CB 2.479 34.956 32.500 -0.040 0.000 1.271 207 K HN 0.811 nan 8.250 nan 0.000 0.430 208 S N 0.849 116.584 115.700 0.058 0.000 2.643 208 S HA 0.749 5.222 4.470 0.006 0.000 0.270 208 S C -1.466 173.261 174.600 0.211 0.000 1.166 208 S CA -0.980 57.277 58.200 0.095 0.000 0.815 208 S CB 1.277 64.480 63.200 0.006 0.000 1.139 208 S HN 0.560 nan 8.310 nan 0.000 0.472 209 F N -0.529 119.494 119.950 0.122 0.000 2.686 209 F HA 0.776 5.307 4.527 0.007 0.000 0.311 209 F C -1.363 174.530 175.800 0.156 0.000 1.128 209 F CA -0.800 57.271 58.000 0.117 0.000 0.946 209 F CB 0.828 39.900 39.000 0.119 0.000 1.336 209 F HN 0.588 nan 8.300 nan 0.000 0.457 210 N N 0.301 119.170 118.700 0.282 0.000 2.469 210 N HA 0.686 5.430 4.740 0.006 0.000 0.286 210 N C -1.448 174.235 175.510 0.289 0.000 1.275 210 N CA -1.151 51.990 53.050 0.151 0.000 0.790 210 N CB 1.658 40.183 38.487 0.065 0.000 1.446 210 N HN 0.950 nan 8.380 nan 0.000 0.501 211 R N 0.000 120.602 120.500 0.170 0.000 2.786 211 R HA 0.000 4.344 4.340 0.006 0.000 0.208 211 R CA 0.000 56.188 56.100 0.146 0.000 0.921 211 R CB 0.000 30.352 30.300 0.087 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535