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 3b2u_1_L DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.603 176.600 0.006 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.707 29.700 0.012 0.000 0.812 2 I N 1.798 122.366 120.570 -0.003 0.000 2.371 2 I HA 0.236 4.408 4.170 0.004 0.000 0.290 2 I C -0.138 175.981 176.117 0.003 0.000 1.028 2 I CA -0.968 60.330 61.300 -0.003 0.000 1.345 2 I CB 1.288 39.277 38.000 -0.020 0.000 1.407 2 I HN 0.282 nan 8.210 nan 0.000 0.501 3 V N 7.401 127.324 119.914 0.016 0.000 2.465 3 V HA 0.337 4.459 4.120 0.004 0.000 0.279 3 V C 0.341 176.453 176.094 0.029 0.000 1.045 3 V CA -0.488 61.829 62.300 0.029 0.000 0.938 3 V CB 1.363 33.207 31.823 0.035 0.000 0.986 3 V HN 0.567 nan 8.190 nan 0.000 0.467 4 M N 3.918 123.541 119.600 0.038 0.000 2.227 4 M HA 0.445 4.928 4.480 0.004 0.000 0.335 4 M C -0.343 175.998 176.300 0.068 0.000 1.053 4 M CA -0.240 55.082 55.300 0.036 0.000 0.973 4 M CB 1.260 33.867 32.600 0.011 0.000 1.623 4 M HN 0.528 nan 8.290 nan 0.000 0.434 5 T N 3.320 117.918 114.554 0.073 0.000 2.786 5 T HA 0.496 4.848 4.350 0.004 0.000 0.283 5 T C -0.203 174.562 174.700 0.108 0.000 0.992 5 T CA -0.635 61.517 62.100 0.088 0.000 0.954 5 T CB 1.476 70.390 68.868 0.077 0.000 0.934 5 T HN 0.497 nan 8.240 nan 0.000 0.440 6 Q N 2.263 122.136 119.800 0.122 0.000 2.348 6 Q HA 0.614 4.957 4.340 0.004 0.000 0.265 6 Q C -0.588 175.488 176.000 0.128 0.000 0.998 6 Q CA -0.706 55.188 55.803 0.150 0.000 0.831 6 Q CB 1.601 30.446 28.738 0.177 0.000 1.251 6 Q HN 0.810 nan 8.270 nan 0.000 0.456 7 S N 1.803 117.576 115.700 0.122 0.000 2.536 7 S HA 0.671 5.144 4.470 0.004 0.000 0.271 7 S C -2.693 171.962 174.600 0.091 0.000 1.134 7 S CA -1.312 56.945 58.200 0.096 0.000 0.897 7 S CB 1.481 64.728 63.200 0.077 0.000 1.094 7 S HN 0.342 nan 8.310 nan 0.000 0.473 8 P HA 0.273 nan 4.420 nan 0.000 0.268 8 P C 0.763 178.113 177.300 0.084 0.000 1.208 8 P CA -0.319 62.824 63.100 0.072 0.000 0.777 8 P CB 0.552 32.289 31.700 0.063 0.000 0.875 9 A N 1.864 124.730 122.820 0.076 0.000 2.067 9 A HA 0.095 4.417 4.320 0.004 0.000 0.217 9 A C 0.778 178.410 177.584 0.080 0.000 1.156 9 A CA 1.089 53.172 52.037 0.078 0.000 0.683 9 A CB -0.284 18.756 19.000 0.067 0.000 0.808 9 A HN 0.613 nan 8.150 nan 0.000 0.455 10 T N -0.200 114.402 114.554 0.081 0.000 2.971 10 T HA 0.574 4.927 4.350 0.004 0.000 0.304 10 T C -1.015 173.744 174.700 0.098 0.000 1.038 10 T CA -0.293 61.864 62.100 0.095 0.000 1.007 10 T CB 1.507 70.427 68.868 0.087 0.000 1.055 10 T HN 0.145 nan 8.240 nan 0.000 0.451 11 L N 1.891 123.185 121.223 0.118 0.000 2.346 11 L HA 0.704 5.046 4.340 0.004 0.000 0.276 11 L C 0.039 177.005 176.870 0.159 0.000 1.006 11 L CA -0.670 54.239 54.840 0.113 0.000 0.817 11 L CB 2.047 44.158 42.059 0.086 0.000 1.272 11 L HN 0.546 nan 8.230 nan 0.000 0.421 12 S N 3.822 119.614 115.700 0.152 0.000 2.594 12 S HA 0.786 5.259 4.470 0.004 0.000 0.322 12 S C -0.817 173.891 174.600 0.180 0.000 1.085 12 S CA -0.423 57.895 58.200 0.197 0.000 1.116 12 S CB 0.150 63.466 63.200 0.194 0.000 0.979 12 S HN 0.376 nan 8.310 nan 0.000 0.465 13 L N 2.819 124.183 121.223 0.234 0.000 2.376 13 L HA 0.686 5.028 4.340 0.004 0.000 0.258 13 L C -0.123 176.905 176.870 0.263 0.000 1.013 13 L CA -0.888 54.072 54.840 0.202 0.000 0.822 13 L CB 2.399 44.545 42.059 0.146 0.000 1.388 13 L HN 0.543 nan 8.230 nan 0.000 0.413 14 S N -0.763 115.043 115.700 0.177 0.000 2.681 14 S HA 0.721 5.193 4.470 0.004 0.000 0.299 14 S C -2.774 171.939 174.600 0.188 0.000 1.113 14 S CA -1.711 56.596 58.200 0.179 0.000 1.013 14 S CB 1.172 64.416 63.200 0.073 0.000 1.076 14 S HN 0.298 nan 8.310 nan 0.000 0.534 15 P HA 0.264 nan 4.420 nan 0.000 0.265 15 P C 1.107 178.432 177.300 0.042 0.000 1.187 15 P CA 1.287 64.464 63.100 0.128 0.000 0.766 15 P CB 0.094 31.871 31.700 0.128 0.000 0.820 16 G N 1.084 109.880 108.800 -0.006 0.000 2.241 16 G HA2 -0.249 3.713 3.960 0.004 0.000 0.244 16 G HA3 -0.249 3.713 3.960 0.004 0.000 0.244 16 G C 0.257 175.131 174.900 -0.043 0.000 0.998 16 G CA -0.197 44.886 45.100 -0.028 0.000 0.621 16 G HN 0.562 nan 8.290 nan 0.000 0.519 17 E N 0.531 120.711 120.200 -0.034 0.000 2.390 17 E HA 0.409 4.762 4.350 0.004 0.000 0.261 17 E C 0.749 177.299 176.600 -0.083 0.000 1.076 17 E CA -0.605 55.771 56.400 -0.041 0.000 0.905 17 E CB 0.475 30.168 29.700 -0.011 0.000 0.984 17 E HN 0.378 nan 8.360 nan 0.000 0.427 18 R N 0.995 121.448 120.500 -0.078 0.000 2.390 18 R HA 0.389 4.732 4.340 0.004 0.000 0.291 18 R C -1.303 174.930 176.300 -0.112 0.000 1.070 18 R CA -0.166 55.871 56.100 -0.105 0.000 1.014 18 R CB 0.773 31.023 30.300 -0.083 0.000 1.007 18 R HN 0.431 nan 8.270 nan 0.000 0.466 19 A N 3.091 125.816 122.820 -0.159 0.000 2.331 19 A HA 0.472 4.795 4.320 0.004 0.000 0.320 19 A C -1.001 176.481 177.584 -0.171 0.000 1.138 19 A CA -0.582 51.356 52.037 -0.165 0.000 0.790 19 A CB 1.813 20.675 19.000 -0.230 0.000 1.206 19 A HN 0.707 nan 8.150 nan 0.000 0.470 20 T N 3.512 117.991 114.554 -0.125 0.000 2.934 20 T HA 0.485 4.838 4.350 0.004 0.000 0.328 20 T C -0.712 173.937 174.700 -0.086 0.000 1.068 20 T CA -0.107 61.925 62.100 -0.112 0.000 1.018 20 T CB 0.096 68.923 68.868 -0.068 0.000 1.009 20 T HN 0.390 nan 8.240 nan 0.000 0.471 21 L N 2.447 123.588 121.223 -0.138 0.000 2.307 21 L HA 0.700 5.043 4.340 0.004 0.000 0.282 21 L C 0.574 177.493 176.870 0.083 0.000 1.051 21 L CA -0.212 54.596 54.840 -0.054 0.000 0.804 21 L CB 1.750 43.717 42.059 -0.152 0.000 1.197 21 L HN 0.532 nan 8.230 nan 0.000 0.431 22 S N 1.643 117.468 115.700 0.208 0.000 2.537 22 S HA 0.748 5.221 4.470 0.004 0.000 0.301 22 S C -1.081 173.749 174.600 0.384 0.000 1.092 22 S CA -0.552 57.815 58.200 0.277 0.000 1.048 22 S CB 1.267 64.565 63.200 0.163 0.000 1.053 22 S HN 0.793 nan 8.310 nan 0.000 0.501 23 c N 5.806 124.635 118.600 0.381 0.000 2.642 23 c HA 0.695 5.268 4.570 0.004 0.000 0.344 23 c C -1.119 173.112 174.090 0.236 0.000 1.110 23 c CA -0.544 55.934 56.329 0.247 0.000 1.298 23 c CB 0.444 42.971 42.510 0.027 0.000 1.827 23 c HN 1.014 nan 8.230 nan 0.000 0.467 24 R N 3.762 124.357 120.500 0.158 0.000 2.599 24 R HA 0.760 5.102 4.340 0.004 0.000 0.295 24 R C -0.507 175.858 176.300 0.108 0.000 0.963 24 R CA -0.296 55.892 56.100 0.147 0.000 0.883 24 R CB 2.153 32.515 30.300 0.104 0.000 1.171 24 R HN 0.879 nan 8.270 nan 0.000 0.450 25 A N 0.982 123.875 122.820 0.122 0.000 2.317 25 A HA 0.293 4.616 4.320 0.004 0.000 0.327 25 A C 1.011 178.630 177.584 0.058 0.000 1.178 25 A CA -0.576 51.505 52.037 0.074 0.000 0.817 25 A CB 1.168 20.217 19.000 0.082 0.000 1.189 25 A HN 0.852 nan 8.150 nan 0.000 0.489 26 S N 1.648 117.371 115.700 0.038 0.000 2.453 26 S HA -0.016 4.456 4.470 0.004 0.000 0.231 26 S C 0.627 175.242 174.600 0.026 0.000 1.005 26 S CA 0.918 59.137 58.200 0.031 0.000 0.949 26 S CB -0.194 63.022 63.200 0.027 0.000 0.774 26 S HN 0.760 nan 8.310 nan 0.000 0.510 27 Q N 0.546 120.361 119.800 0.025 0.000 2.484 27 Q HA 0.570 4.912 4.340 0.004 0.000 0.285 27 Q C -0.941 175.079 176.000 0.032 0.000 1.097 27 Q CA -0.662 55.154 55.803 0.022 0.000 0.802 27 Q CB 1.988 30.734 28.738 0.014 0.000 1.444 27 Q HN 0.236 nan 8.270 nan 0.000 0.429 28 S N -0.151 115.568 115.700 0.032 0.000 2.562 28 S HA 0.202 4.675 4.470 0.004 0.000 0.281 28 S C 0.380 175.010 174.600 0.050 0.000 1.333 28 S CA -0.253 57.974 58.200 0.045 0.000 1.052 28 S CB 0.421 63.638 63.200 0.028 0.000 0.884 28 S HN 0.564 nan 8.310 nan 0.000 0.506 29 V N 1.169 121.128 119.914 0.074 0.000 3.166 29 V HA 0.389 4.511 4.120 0.004 0.000 0.332 29 V C 0.624 176.733 176.094 0.024 0.000 1.434 29 V CA 0.240 62.568 62.300 0.047 0.000 1.121 29 V CB -1.248 30.542 31.823 -0.056 0.000 1.062 29 V HN 0.929 nan 8.190 nan 0.000 0.489 30 S N 2.288 117.988 115.700 -0.000 0.000 4.054 30 S HA -0.308 4.164 4.470 0.004 0.000 0.618 30 S C 1.212 175.737 174.600 -0.125 0.000 2.026 30 S CA 2.379 60.490 58.200 -0.148 0.000 4.205 30 S CB -1.733 61.224 63.200 -0.405 0.000 0.233 30 S HN 1.896 nan 8.310 nan 0.000 0.612 31 S N 0.444 115.888 115.700 -0.428 0.000 2.575 31 S HA 0.333 4.805 4.470 0.004 0.000 0.237 31 S C -0.066 174.313 174.600 -0.369 0.000 0.975 31 S CA -0.382 57.681 58.200 -0.229 0.000 0.960 31 S CB -0.320 62.769 63.200 -0.185 0.000 0.822 31 S HN 0.556 nan 8.310 nan 0.000 0.472 32 Y N 1.961 122.094 120.300 -0.279 0.000 2.724 32 Y HA 0.571 5.123 4.550 0.004 0.000 0.354 32 Y C -0.028 175.178 175.900 -1.156 0.000 1.270 32 Y CA -0.742 56.900 58.100 -0.764 0.000 1.902 32 Y CB -0.201 37.830 38.460 -0.714 0.000 1.981 32 Y HN 0.334 nan 8.280 nan 0.000 0.428 33 L N 1.381 122.229 121.223 -0.624 0.000 2.431 33 L HA 0.939 5.282 4.340 0.004 0.000 0.266 33 L C -1.127 175.694 176.870 -0.081 0.000 0.978 33 L CA -0.624 53.893 54.840 -0.538 0.000 0.822 33 L CB 1.649 43.105 42.059 -1.006 0.000 1.310 33 L HN 0.277 nan 8.230 nan 0.000 0.409 34 A N 3.147 125.965 122.820 -0.004 0.000 2.413 34 A HA 0.816 5.139 4.320 0.004 0.000 0.307 34 A C -2.212 175.368 177.584 -0.006 0.000 1.087 34 A CA -0.445 51.676 52.037 0.140 0.000 0.750 34 A CB 1.031 20.227 19.000 0.326 0.000 1.296 34 A HN 0.716 nan 8.150 nan 0.000 0.423 35 W N -0.206 121.116 121.300 0.037 0.000 2.736 35 W HA 0.682 5.344 4.660 0.003 0.000 0.335 35 W C -1.165 175.314 176.519 -0.066 0.000 1.059 35 W CA 0.029 57.442 57.345 0.112 0.000 1.226 35 W CB 1.592 31.115 29.460 0.105 0.000 1.416 35 W HN 0.611 nan 8.180 nan 0.000 0.505 36 Y N 1.095 121.701 120.300 0.510 0.000 2.499 36 Y HA 0.345 4.897 4.550 0.004 0.000 0.347 36 Y C 0.019 176.097 175.900 0.297 0.000 0.987 36 Y CA -1.267 57.039 58.100 0.343 0.000 1.044 36 Y CB 2.228 40.865 38.460 0.295 0.000 1.245 36 Y HN 0.285 nan 8.280 nan 0.000 0.461 37 Q N 2.584 122.535 119.800 0.252 0.000 2.274 37 Q HA 0.454 4.796 4.340 0.004 0.000 0.260 37 Q C -1.530 174.476 176.000 0.012 0.000 0.974 37 Q CA -0.759 55.008 55.803 -0.059 0.000 0.876 37 Q CB 1.918 30.561 28.738 -0.159 0.000 1.297 37 Q HN 0.791 nan 8.270 nan 0.000 0.446 38 Q N 2.734 122.486 119.800 -0.080 0.000 2.289 38 Q HA 0.365 4.707 4.340 0.004 0.000 0.270 38 Q C -1.621 174.362 176.000 -0.027 0.000 1.038 38 Q CA -0.601 55.209 55.803 0.012 0.000 0.812 38 Q CB 1.824 30.646 28.738 0.139 0.000 1.300 38 Q HN 0.551 nan 8.270 nan 0.000 0.427 39 K N 2.982 123.380 120.400 -0.004 0.000 2.221 39 K HA 0.571 4.893 4.320 0.004 0.000 0.243 39 K C -2.606 174.006 176.600 0.019 0.000 0.968 39 K CA -2.028 54.264 56.287 0.009 0.000 0.846 39 K CB 1.390 33.898 32.500 0.014 0.000 1.141 39 K HN 0.387 nan 8.250 nan 0.000 0.434 40 P HA -0.018 nan 4.420 nan 0.000 0.265 40 P C 0.497 177.805 177.300 0.013 0.000 1.193 40 P CA 0.716 63.830 63.100 0.023 0.000 0.765 40 P CB 0.307 32.023 31.700 0.027 0.000 0.823 41 G N 1.301 110.105 108.800 0.007 0.000 2.166 41 G HA2 -0.274 3.688 3.960 0.004 0.000 0.260 41 G HA3 -0.274 3.688 3.960 0.004 0.000 0.260 41 G C -0.034 174.864 174.900 -0.005 0.000 0.986 41 G CA -0.034 45.066 45.100 -0.001 0.000 0.683 41 G HN 0.597 nan 8.290 nan 0.000 0.527 42 Q N -0.714 119.084 119.800 -0.004 0.000 2.413 42 Q HA 0.724 5.066 4.340 0.004 0.000 0.276 42 Q C 0.311 176.300 176.000 -0.017 0.000 1.099 42 Q CA -0.356 55.443 55.803 -0.006 0.000 0.814 42 Q CB 2.040 30.780 28.738 0.004 0.000 1.379 42 Q HN 0.688 nan 8.270 nan 0.000 0.436 43 A N 2.201 125.007 122.820 -0.023 0.000 2.366 43 A HA 0.488 4.810 4.320 0.004 0.000 0.249 43 A C -2.246 175.329 177.584 -0.015 0.000 1.084 43 A CA -0.912 51.100 52.037 -0.042 0.000 0.794 43 A CB -0.426 18.549 19.000 -0.043 0.000 1.034 43 A HN 0.402 nan 8.150 nan 0.000 0.491 44 P HA 0.348 nan 4.420 nan 0.000 0.275 44 P C -0.593 176.816 177.300 0.181 0.000 1.228 44 P CA -0.174 62.963 63.100 0.061 0.000 0.786 44 P CB 0.507 32.159 31.700 -0.079 0.000 0.927 45 R N 2.320 122.966 120.500 0.244 0.000 2.393 45 R HA 0.390 4.732 4.340 0.004 0.000 0.315 45 R C -0.606 175.814 176.300 0.200 0.000 0.952 45 R CA -1.135 55.086 56.100 0.202 0.000 0.842 45 R CB 0.569 30.913 30.300 0.073 0.000 1.163 45 R HN 0.378 nan 8.270 nan 0.000 0.450 46 L N 5.441 126.724 121.223 0.100 0.000 2.540 46 L HA 0.016 4.359 4.340 0.004 0.000 0.276 46 L C -0.055 176.720 176.870 -0.159 0.000 1.212 46 L CA 0.866 55.521 54.840 -0.309 0.000 0.893 46 L CB 0.522 42.468 42.059 -0.188 0.000 1.138 46 L HN 0.819 nan 8.230 nan 0.000 0.491 47 L N 5.207 126.326 121.223 -0.172 0.000 2.433 47 L HA 0.362 4.705 4.340 0.004 0.000 0.200 47 L C 0.352 177.214 176.870 -0.014 0.000 1.059 47 L CA 0.154 54.922 54.840 -0.120 0.000 0.835 47 L CB 0.083 42.049 42.059 -0.155 0.000 1.076 47 L HN 0.494 nan 8.230 nan 0.000 0.481 48 I N -0.824 119.784 120.570 0.064 0.000 2.722 48 I HA 0.259 4.432 4.170 0.004 0.000 0.295 48 I C -1.521 174.715 176.117 0.199 0.000 1.161 48 I CA -0.834 60.535 61.300 0.114 0.000 1.032 48 I CB 2.727 40.810 38.000 0.139 0.000 1.244 48 I HN -0.039 nan 8.210 nan 0.000 0.421 49 Y N 2.132 122.491 120.300 0.097 0.000 2.576 49 Y HA 0.545 5.097 4.550 0.003 0.000 0.346 49 Y C 0.171 176.172 175.900 0.169 0.000 1.018 49 Y CA -1.359 56.823 58.100 0.136 0.000 1.050 49 Y CB 1.103 39.609 38.460 0.077 0.000 1.280 49 Y HN 0.661 nan 8.280 nan 0.000 0.474 50 D N 1.037 121.625 120.400 0.313 0.000 3.012 50 D HA -0.289 4.353 4.640 0.004 0.000 0.222 50 D C 0.888 177.223 176.300 0.059 0.000 1.167 50 D CA 1.736 55.836 54.000 0.165 0.000 0.854 50 D CB -0.991 39.892 40.800 0.138 0.000 1.107 50 D HN 1.467 nan 8.370 nan 0.000 0.421 51 A N -2.295 120.585 122.820 0.099 0.000 2.986 51 A HA -0.188 4.135 4.320 0.004 0.000 0.207 51 A C 1.328 179.050 177.584 0.231 0.000 0.676 51 A CA 1.617 53.774 52.037 0.201 0.000 1.852 51 A CB -1.253 17.897 19.000 0.250 0.000 0.993 51 A HN 1.047 nan 8.150 nan 0.000 0.644 52 S N -2.154 113.603 115.700 0.096 0.000 7.265 52 S HA 0.060 4.533 4.470 0.004 0.000 0.046 52 S C -1.206 173.331 174.600 -0.105 0.000 1.477 52 S CA 0.684 58.883 58.200 -0.001 0.000 1.050 52 S CB -0.892 62.306 63.200 -0.003 0.000 1.127 52 S HN 1.000 nan 8.310 nan 0.000 0.539 53 N N 2.529 121.060 118.700 -0.281 0.000 2.419 53 N HA 0.412 5.154 4.740 0.004 0.000 0.264 53 N C -0.455 174.779 175.510 -0.461 0.000 1.031 53 N CA -0.199 52.579 53.050 -0.454 0.000 0.951 53 N CB 1.030 39.025 38.487 -0.821 0.000 1.101 53 N HN 0.455 nan 8.380 nan 0.000 0.488 54 R N 1.438 121.828 120.500 -0.183 0.000 2.438 54 R HA 0.486 4.829 4.340 0.004 0.000 0.287 54 R C -0.112 176.227 176.300 0.065 0.000 1.077 54 R CA -0.478 55.596 56.100 -0.043 0.000 1.034 54 R CB 0.444 30.747 30.300 0.005 0.000 0.993 54 R HN 0.631 nan 8.270 nan 0.000 0.459 55 A N 3.012 125.925 122.820 0.155 0.000 2.313 55 A HA 0.232 4.554 4.320 0.004 0.000 0.261 55 A C -0.275 177.381 177.584 0.120 0.000 1.090 55 A CA -0.395 51.781 52.037 0.232 0.000 0.807 55 A CB 0.441 19.547 19.000 0.177 0.000 1.055 55 A HN 0.806 nan 8.150 nan 0.000 0.492 56 T N 0.850 115.466 114.554 0.102 0.000 2.853 56 T HA 0.441 4.793 4.350 0.004 0.000 0.298 56 T C 1.423 176.152 174.700 0.049 0.000 0.978 56 T CA 1.013 63.153 62.100 0.067 0.000 1.152 56 T CB 0.578 69.478 68.868 0.052 0.000 0.914 56 T HN 2.023 nan 8.240 nan 0.000 0.539 57 G N 2.821 111.649 108.800 0.046 0.000 2.241 57 G HA2 -0.223 3.740 3.960 0.004 0.000 0.244 57 G HA3 -0.223 3.740 3.960 0.004 0.000 0.244 57 G C 0.251 175.179 174.900 0.047 0.000 0.998 57 G CA -0.591 44.534 45.100 0.042 0.000 0.621 57 G HN 0.664 nan 8.290 nan 0.000 0.519 58 I N 3.121 123.718 120.570 0.045 0.000 2.581 58 I HA 0.196 4.368 4.170 0.004 0.000 0.285 58 I C -1.506 174.677 176.117 0.111 0.000 1.129 58 I CA -2.229 59.098 61.300 0.045 0.000 1.397 58 I CB -0.105 37.893 38.000 -0.003 0.000 1.399 58 I HN -0.040 nan 8.210 nan 0.000 0.537 59 P HA -0.005 nan 4.420 nan 0.000 0.264 59 P C 0.586 178.002 177.300 0.194 0.000 1.179 59 P CA 0.047 63.261 63.100 0.190 0.000 0.763 59 P CB 0.679 32.530 31.700 0.251 0.000 0.806 60 A N 4.444 127.318 122.820 0.090 0.000 2.015 60 A HA -0.196 4.126 4.320 0.004 0.000 0.219 60 A C 1.915 179.500 177.584 0.003 0.000 1.163 60 A CA 1.208 53.274 52.037 0.049 0.000 0.646 60 A CB -0.815 18.197 19.000 0.019 0.000 0.806 60 A HN 0.677 nan 8.150 nan 0.000 0.448 61 R N -1.576 118.887 120.500 -0.061 0.000 2.293 61 R HA -0.016 4.327 4.340 0.004 0.000 0.219 61 R C -0.527 175.598 176.300 -0.291 0.000 1.091 61 R CA 0.484 56.467 56.100 -0.196 0.000 1.004 61 R CB -0.573 29.557 30.300 -0.285 0.000 0.865 61 R HN 0.377 nan 8.270 nan 0.000 0.469 62 F N 1.557 121.458 119.950 -0.081 0.000 2.411 62 F HA 0.297 4.826 4.527 0.003 0.000 0.350 62 F C 0.456 176.191 175.800 -0.109 0.000 1.114 62 F CA -0.183 57.750 58.000 -0.111 0.000 1.135 62 F CB 1.682 40.638 39.000 -0.074 0.000 1.120 62 F HN 0.034 nan 8.300 nan 0.000 0.495 63 S N 2.707 118.425 115.700 0.031 0.000 2.547 63 S HA 0.883 5.355 4.470 0.004 0.000 0.270 63 S C -0.934 173.618 174.600 -0.080 0.000 1.150 63 S CA -0.409 57.778 58.200 -0.022 0.000 0.850 63 S CB 1.752 64.930 63.200 -0.037 0.000 1.118 63 S HN 0.982 nan 8.310 nan 0.000 0.461 64 G N 0.961 109.738 108.800 -0.037 0.000 2.696 64 G HA2 0.755 4.718 3.960 0.004 0.000 0.295 64 G HA3 0.755 4.718 3.960 0.004 0.000 0.295 64 G C -0.895 174.053 174.900 0.079 0.000 1.398 64 G CA -0.101 45.001 45.100 0.002 0.000 0.920 64 G HN 1.686 nan 8.290 nan 0.000 0.492 65 S N -1.050 114.736 115.700 0.144 0.000 2.688 65 S HA 0.975 5.448 4.470 0.004 0.000 0.275 65 S C 0.000 174.685 174.600 0.141 0.000 1.175 65 S CA 0.066 58.334 58.200 0.112 0.000 0.818 65 S CB 1.574 64.791 63.200 0.029 0.000 1.157 65 S HN 2.742 nan 8.310 nan 0.000 0.482 66 G N -0.098 108.693 108.800 -0.015 0.000 2.423 66 G HA2 0.455 4.417 3.960 0.004 0.000 0.684 66 G HA3 0.455 4.417 3.960 0.004 0.000 0.684 66 G C -0.566 174.078 174.900 -0.427 0.000 1.309 66 G CA 0.112 45.043 45.100 -0.281 0.000 0.950 66 G HN 2.316 nan 8.290 nan 0.000 0.587 67 S N -1.173 114.084 115.700 -0.739 0.000 2.596 67 S HA 0.946 5.419 4.470 0.004 0.000 0.270 67 S C 1.278 175.553 174.600 -0.542 0.000 1.155 67 S CA 0.717 58.627 58.200 -0.484 0.000 0.827 67 S CB 1.342 64.409 63.200 -0.220 0.000 1.130 67 S HN 3.033 nan 8.310 nan 0.000 0.467 68 G N 1.682 110.387 108.800 -0.159 0.000 3.581 68 G HA2 -0.402 3.561 3.960 0.004 0.000 0.336 68 G HA3 -0.402 3.561 3.960 0.004 0.000 0.336 68 G C 0.941 175.870 174.900 0.048 0.000 1.259 68 G CA 2.001 47.070 45.100 -0.052 0.000 1.001 68 G HN 2.225 nan 8.290 nan 0.000 0.662 69 T N -2.777 111.739 114.554 -0.065 0.000 3.004 69 T HA 0.439 4.791 4.350 0.004 0.000 0.266 69 T C 0.076 174.792 174.700 0.026 0.000 0.986 69 T CA 1.107 63.242 62.100 0.059 0.000 0.902 69 T CB 0.880 69.763 68.868 0.026 0.000 1.118 69 T HN 0.603 nan 8.240 nan 0.000 0.522 70 D N 0.400 120.620 120.400 -0.299 0.000 2.505 70 D HA 0.521 5.163 4.640 0.004 0.000 0.250 70 D C -1.497 174.527 176.300 -0.459 0.000 1.164 70 D CA -0.643 53.224 54.000 -0.222 0.000 0.870 70 D CB 0.866 41.560 40.800 -0.176 0.000 1.160 70 D HN 0.133 nan 8.370 nan 0.000 0.549 71 F N 0.710 120.720 119.950 0.100 0.000 2.593 71 F HA 0.580 5.109 4.527 0.004 0.000 0.320 71 F C 0.398 176.386 175.800 0.313 0.000 1.060 71 F CA -0.582 57.533 58.000 0.192 0.000 0.940 71 F CB 2.609 41.720 39.000 0.186 0.000 1.268 71 F HN -0.039 nan 8.300 nan 0.000 0.475 72 T N 2.639 117.509 114.554 0.527 0.000 3.109 72 T HA 0.436 4.788 4.350 0.004 0.000 0.311 72 T C -1.728 172.965 174.700 -0.011 0.000 1.011 72 T CA -0.415 61.839 62.100 0.258 0.000 1.026 72 T CB 1.561 70.485 68.868 0.093 0.000 1.047 72 T HN 0.468 nan 8.240 nan 0.000 0.448 73 L N 3.390 124.321 121.223 -0.486 0.000 2.295 73 L HA 0.775 5.117 4.340 0.004 0.000 0.285 73 L C -0.508 176.082 176.870 -0.466 0.000 1.035 73 L CA 0.282 54.618 54.840 -0.839 0.000 0.806 73 L CB 1.405 42.381 42.059 -1.806 0.000 1.214 73 L HN 0.645 nan 8.230 nan 0.000 0.426 74 T N 6.630 120.987 114.554 -0.329 0.000 2.847 74 T HA 0.554 4.906 4.350 0.004 0.000 0.291 74 T C -0.263 174.275 174.700 -0.271 0.000 0.998 74 T CA -0.074 61.879 62.100 -0.246 0.000 0.967 74 T CB 0.611 69.381 68.868 -0.163 0.000 0.954 74 T HN 0.428 nan 8.240 nan 0.000 0.441 75 I N 3.067 123.440 120.570 -0.328 0.000 2.330 75 I HA 0.194 4.366 4.170 0.004 0.000 0.286 75 I C 1.688 177.616 176.117 -0.315 0.000 1.025 75 I CA -0.583 60.459 61.300 -0.431 0.000 1.197 75 I CB 1.454 39.102 38.000 -0.587 0.000 1.358 75 I HN 0.728 nan 8.210 nan 0.000 0.467 76 S N 3.024 118.562 115.700 -0.270 0.000 2.419 76 S HA -0.090 4.383 4.470 0.004 0.000 0.233 76 S C 0.851 175.347 174.600 -0.173 0.000 1.016 76 S CA 0.685 58.774 58.200 -0.185 0.000 0.974 76 S CB 0.031 63.143 63.200 -0.146 0.000 0.786 76 S HN 0.614 nan 8.310 nan 0.000 0.492 77 S N -0.081 115.489 115.700 -0.216 0.000 2.616 77 S HA 0.451 4.923 4.470 0.004 0.000 0.276 77 S C -0.840 173.630 174.600 -0.217 0.000 1.159 77 S CA -0.877 57.219 58.200 -0.174 0.000 1.000 77 S CB 0.388 63.513 63.200 -0.124 0.000 1.117 77 S HN 0.423 nan 8.310 nan 0.000 0.464 78 L N 3.881 124.981 121.223 -0.205 0.000 2.461 78 L HA 0.450 4.792 4.340 0.004 0.000 0.272 78 L C 0.510 177.291 176.870 -0.148 0.000 1.197 78 L CA -0.157 54.537 54.840 -0.243 0.000 0.836 78 L CB 0.414 42.298 42.059 -0.292 0.000 1.105 78 L HN 0.582 nan 8.230 nan 0.000 0.477 79 E N 2.766 122.886 120.200 -0.134 0.000 2.227 79 E HA 0.261 4.614 4.350 0.004 0.000 0.268 79 E C -1.817 174.811 176.600 0.046 0.000 0.907 79 E CA -1.894 54.490 56.400 -0.026 0.000 0.786 79 E CB 1.774 31.467 29.700 -0.011 0.000 1.191 79 E HN 0.255 nan 8.360 nan 0.000 0.411 80 P HA -0.245 nan 4.420 nan 0.000 0.218 80 P C 0.986 178.451 177.300 0.274 0.000 1.150 80 P CA 1.504 64.765 63.100 0.267 0.000 0.841 80 P CB 0.234 32.028 31.700 0.156 0.000 0.784 81 E N -1.060 119.233 120.200 0.155 0.000 2.516 81 E HA -0.124 4.229 4.350 0.004 0.000 0.199 81 E C 0.278 176.968 176.600 0.150 0.000 1.069 81 E CA 0.721 57.209 56.400 0.146 0.000 0.876 81 E CB -0.590 29.177 29.700 0.112 0.000 0.843 81 E HN 0.265 nan 8.360 nan 0.000 0.530 82 D N 0.374 120.822 120.400 0.081 0.000 2.349 82 D HA 0.089 4.731 4.640 0.004 0.000 0.214 82 D C -0.462 175.847 176.300 0.015 0.000 1.063 82 D CA 0.027 54.071 54.000 0.074 0.000 0.847 82 D CB -0.162 40.597 40.800 -0.068 0.000 0.933 82 D HN 0.141 nan 8.370 nan 0.000 0.513 83 F N 1.302 121.343 119.950 0.152 0.000 2.471 83 F HA 0.456 4.985 4.527 0.004 0.000 0.365 83 F C 0.977 176.823 175.800 0.077 0.000 1.095 83 F CA -0.137 57.940 58.000 0.128 0.000 1.174 83 F CB 0.723 39.770 39.000 0.078 0.000 1.105 83 F HN -0.129 nan 8.300 nan 0.000 0.535 84 A N 1.744 124.689 122.820 0.209 0.000 2.351 84 A HA 0.586 4.908 4.320 0.004 0.000 0.296 84 A C -1.825 175.713 177.584 -0.077 0.000 1.028 84 A CA -0.900 51.143 52.037 0.010 0.000 0.575 84 A CB 0.086 19.000 19.000 -0.144 0.000 1.461 84 A HN 0.273 nan 8.150 nan 0.000 0.589 85 V N 0.358 120.153 119.914 -0.198 0.000 2.539 85 V HA 0.590 4.712 4.120 0.004 0.000 0.292 85 V C -1.196 174.651 176.094 -0.412 0.000 1.045 85 V CA -0.111 62.054 62.300 -0.224 0.000 0.945 85 V CB 1.009 32.711 31.823 -0.201 0.000 0.993 85 V HN 0.667 nan 8.190 nan 0.000 0.464 86 Y N 3.346 123.587 120.300 -0.098 0.000 2.331 86 Y HA 0.602 5.154 4.550 0.003 0.000 0.334 86 Y C -0.552 175.378 175.900 0.050 0.000 0.960 86 Y CA -0.617 57.534 58.100 0.085 0.000 1.130 86 Y CB 1.476 40.043 38.460 0.179 0.000 1.164 86 Y HN 0.520 nan 8.280 nan 0.000 0.458 87 Y N 2.095 122.686 120.300 0.485 0.000 2.409 87 Y HA 0.518 5.071 4.550 0.004 0.000 0.339 87 Y C 0.391 176.514 175.900 0.371 0.000 1.033 87 Y CA -1.149 57.183 58.100 0.388 0.000 1.094 87 Y CB 1.326 39.962 38.460 0.293 0.000 1.210 87 Y HN 0.754 nan 8.280 nan 0.000 0.456 88 c N 1.679 120.412 118.600 0.222 0.000 2.364 88 c HA 0.795 5.367 4.570 0.004 0.000 0.356 88 c C -0.596 173.529 174.090 0.058 0.000 1.201 88 c CA -0.487 55.681 56.329 -0.268 0.000 2.227 88 c CB 0.440 42.425 42.510 -0.874 0.000 2.387 88 c HN 0.983 nan 8.230 nan 0.000 0.546 89 H N 1.623 120.575 119.070 -0.196 0.000 3.083 89 H HA 0.512 5.070 4.556 0.004 0.000 0.339 89 H C -0.904 174.299 175.328 -0.208 0.000 1.020 89 H CA 0.033 55.960 56.048 -0.201 0.000 1.360 89 H CB 1.149 30.866 29.762 -0.076 0.000 1.811 89 H HN 0.932 nan 8.280 nan 0.000 0.493 90 Q N 3.670 123.139 119.800 -0.551 0.000 2.241 90 Q HA 0.314 4.657 4.340 0.004 0.000 0.254 90 Q C -1.036 174.607 176.000 -0.595 0.000 0.917 90 Q CA -0.516 54.947 55.803 -0.568 0.000 0.919 90 Q CB 1.093 29.619 28.738 -0.354 0.000 1.237 90 Q HN 0.747 nan 8.270 nan 0.000 0.434 91 Y N 0.275 120.299 120.300 -0.461 0.000 2.675 91 Y HA 0.568 5.121 4.550 0.005 0.000 0.248 91 Y C 1.231 177.013 175.900 -0.196 0.000 1.161 91 Y CA -0.579 57.331 58.100 -0.317 0.000 1.203 91 Y CB 0.059 38.351 38.460 -0.279 0.000 1.262 91 Y HN 0.662 nan 8.280 nan 0.000 0.544 92 G N 0.771 109.401 108.800 -0.284 0.000 2.422 92 G HA2 0.106 4.068 3.960 0.004 0.000 0.218 92 G HA3 0.106 4.068 3.960 0.004 0.000 0.218 92 G C 0.264 175.084 174.900 -0.134 0.000 1.140 92 G CA 0.839 45.826 45.100 -0.188 0.000 0.775 92 G HN 0.308 nan 8.290 nan 0.000 0.545 93 S N -1.716 113.927 115.700 -0.094 0.000 2.546 93 S HA 0.500 4.972 4.470 0.004 0.000 0.274 93 S C -0.632 173.939 174.600 -0.047 0.000 1.121 93 S CA -0.574 57.590 58.200 -0.061 0.000 0.887 93 S CB 1.998 65.176 63.200 -0.038 0.000 1.094 93 S HN 0.099 nan 8.310 nan 0.000 0.474 94 T N 3.774 118.308 114.554 -0.033 0.000 2.907 94 T HA 0.437 4.789 4.350 0.004 0.000 0.298 94 T C -2.231 172.461 174.700 -0.014 0.000 1.017 94 T CA -1.212 60.876 62.100 -0.019 0.000 1.118 94 T CB -0.083 68.776 68.868 -0.014 0.000 0.948 94 T HN 0.389 nan 8.240 nan 0.000 0.531 95 P HA 0.297 nan 4.420 nan 0.000 0.274 95 P C -0.772 176.524 177.300 -0.008 0.000 1.231 95 P CA -0.718 62.382 63.100 -0.000 0.000 0.790 95 P CB 0.423 32.129 31.700 0.010 0.000 0.951 96 L N 1.944 123.168 121.223 0.002 0.000 2.456 96 L HA 0.300 4.643 4.340 0.004 0.000 0.272 96 L C 1.356 178.205 176.870 -0.035 0.000 1.189 96 L CA 1.129 55.965 54.840 -0.006 0.000 0.846 96 L CB -0.171 41.931 42.059 0.071 0.000 1.111 96 L HN 0.660 nan 8.230 nan 0.000 0.475 97 T N -0.961 113.529 114.554 -0.106 0.000 2.883 97 T HA 0.766 5.118 4.350 0.004 0.000 0.296 97 T C -0.620 173.933 174.700 -0.245 0.000 1.117 97 T CA -0.749 61.297 62.100 -0.090 0.000 1.006 97 T CB 1.181 70.048 68.868 -0.003 0.000 1.191 97 T HN 0.073 nan 8.240 nan 0.000 0.508 98 F N -0.282 119.725 119.950 0.094 0.000 2.575 98 F HA 0.771 5.300 4.527 0.003 0.000 0.330 98 F C 1.119 176.967 175.800 0.081 0.000 1.056 98 F CA -0.717 57.333 58.000 0.083 0.000 0.964 98 F CB 1.664 40.638 39.000 -0.043 0.000 1.258 98 F HN 1.025 nan 8.300 nan 0.000 0.484 99 G N -0.340 108.650 108.800 0.317 0.000 2.557 99 G HA2 0.416 4.379 3.960 0.004 0.000 0.292 99 G HA3 0.416 4.379 3.960 0.004 0.000 0.292 99 G C 0.880 175.978 174.900 0.329 0.000 1.237 99 G CA -0.314 44.933 45.100 0.245 0.000 0.978 99 G HN 0.908 nan 8.290 nan 0.000 0.498 100 G N -1.527 107.421 108.800 0.247 0.000 2.534 100 G HA2 0.448 4.411 3.960 0.004 0.000 0.217 100 G HA3 0.448 4.411 3.960 0.004 0.000 0.217 100 G C 0.999 176.057 174.900 0.264 0.000 1.128 100 G CA 1.012 46.260 45.100 0.246 0.000 0.784 100 G HN 2.004 nan 8.290 nan 0.000 0.542 101 G N -1.704 107.194 108.800 0.164 0.000 2.719 101 G HA2 0.107 4.069 3.960 0.004 0.000 0.686 101 G HA3 0.107 4.069 3.960 0.004 0.000 0.686 101 G C -0.522 174.356 174.900 -0.037 0.000 1.201 101 G CA -0.355 44.626 45.100 -0.199 0.000 0.768 101 G HN 0.551 nan 8.290 nan 0.000 0.629 102 T N 2.588 117.149 114.554 0.011 0.000 2.797 102 T HA 0.572 4.924 4.350 0.004 0.000 0.279 102 T C 0.277 175.038 174.700 0.102 0.000 0.991 102 T CA -0.552 61.603 62.100 0.092 0.000 0.979 102 T CB 1.665 70.629 68.868 0.159 0.000 0.943 102 T HN 0.694 nan 8.240 nan 0.000 0.444 103 K N 2.275 122.737 120.400 0.103 0.000 2.213 103 K HA 0.661 4.984 4.320 0.004 0.000 0.270 103 K C -0.662 176.059 176.600 0.202 0.000 1.002 103 K CA -0.676 55.691 56.287 0.133 0.000 0.868 103 K CB 1.003 33.568 32.500 0.107 0.000 1.093 103 K HN 0.686 nan 8.250 nan 0.000 0.454 104 A N 4.466 127.450 122.820 0.273 0.000 2.276 104 A HA 0.231 4.553 4.320 0.004 0.000 0.300 104 A C -0.524 177.347 177.584 0.479 0.000 1.235 104 A CA -0.444 51.781 52.037 0.314 0.000 0.867 104 A CB 0.508 19.666 19.000 0.263 0.000 1.137 104 A HN 0.846 nan 8.150 nan 0.000 0.527 105 E N 2.590 123.060 120.200 0.451 0.000 2.227 105 E HA 0.451 4.804 4.350 0.004 0.000 0.268 105 E C -1.176 175.577 176.600 0.255 0.000 0.907 105 E CA -0.713 55.895 56.400 0.347 0.000 0.786 105 E CB 1.307 31.175 29.700 0.281 0.000 1.191 105 E HN 0.617 nan 8.360 nan 0.000 0.411 106 I N 4.090 124.556 120.570 -0.174 0.000 2.406 106 I HA 0.043 4.215 4.170 0.004 0.000 0.293 106 I C 0.886 176.908 176.117 -0.157 0.000 1.101 106 I CA 0.291 61.311 61.300 -0.467 0.000 1.334 106 I CB 0.225 37.794 38.000 -0.718 0.000 1.421 106 I HN 0.173 nan 8.210 nan 0.000 0.513 107 K N 7.734 128.119 120.400 -0.025 0.000 2.382 107 K HA 0.310 4.633 4.320 0.004 0.000 0.275 107 K C -0.219 176.244 176.600 -0.229 0.000 1.009 107 K CA -0.035 56.244 56.287 -0.014 0.000 0.970 107 K CB 0.714 33.261 32.500 0.079 0.000 0.934 107 K HN 0.593 nan 8.250 nan 0.000 0.479 108 R N 1.128 121.385 120.500 -0.405 0.000 2.752 108 R HA 0.151 4.493 4.340 0.004 0.000 0.271 108 R C -1.087 175.024 176.300 -0.315 0.000 1.026 108 R CA -0.573 55.209 56.100 -0.530 0.000 0.901 108 R CB 1.550 31.207 30.300 -1.072 0.000 1.243 108 R HN 0.875 nan 8.270 nan 0.000 0.463 109 T N -0.448 113.995 114.554 -0.185 0.000 2.919 109 T HA 0.232 4.585 4.350 0.004 0.000 0.302 109 T C 0.458 175.200 174.700 0.071 0.000 1.031 109 T CA -0.638 61.442 62.100 -0.033 0.000 1.127 109 T CB 0.860 69.717 68.868 -0.019 0.000 0.952 109 T HN 0.197 nan 8.240 nan 0.000 0.540 110 V N 2.455 122.471 119.914 0.170 0.000 2.585 110 V HA 0.498 4.621 4.120 0.004 0.000 0.296 110 V C 0.695 176.923 176.094 0.222 0.000 1.035 110 V CA -0.106 62.362 62.300 0.280 0.000 1.084 110 V CB 0.043 31.998 31.823 0.221 0.000 0.953 110 V HN 1.256 nan 8.190 nan 0.000 0.483 111 A N 4.577 127.569 122.820 0.287 0.000 2.446 111 A HA 0.794 5.116 4.320 0.004 0.000 0.282 111 A C -0.016 177.644 177.584 0.126 0.000 1.102 111 A CA -0.189 51.961 52.037 0.188 0.000 0.737 111 A CB 1.027 20.128 19.000 0.167 0.000 1.212 111 A HN 1.317 nan 8.150 nan 0.000 0.434 112 A N 4.467 127.315 122.820 0.047 0.000 2.462 112 A HA 0.623 4.945 4.320 0.004 0.000 0.243 112 A C -2.068 175.450 177.584 -0.109 0.000 1.076 112 A CA -0.890 51.086 52.037 -0.103 0.000 0.773 112 A CB -0.431 18.553 19.000 -0.026 0.000 1.010 112 A HN 0.591 nan 8.150 nan 0.000 0.493 113 P HA 0.149 nan 4.420 nan 0.000 0.271 113 P C -0.463 176.791 177.300 -0.076 0.000 1.218 113 P CA -0.164 62.897 63.100 -0.066 0.000 0.780 113 P CB 0.718 32.291 31.700 -0.211 0.000 0.901 114 S N 1.223 116.919 115.700 -0.006 0.000 2.455 114 S HA 0.211 4.684 4.470 0.004 0.000 0.278 114 S C 0.353 174.810 174.600 -0.237 0.000 1.216 114 S CA -0.505 57.623 58.200 -0.120 0.000 1.055 114 S CB -0.128 63.100 63.200 0.047 0.000 0.939 114 S HN 0.176 nan 8.310 nan 0.000 0.494 115 V N 5.191 124.844 119.914 -0.435 0.000 2.509 115 V HA 0.538 4.660 4.120 0.004 0.000 0.284 115 V C -0.459 175.230 176.094 -0.675 0.000 1.047 115 V CA -0.370 61.704 62.300 -0.376 0.000 0.952 115 V CB 0.414 32.072 31.823 -0.274 0.000 0.988 115 V HN 0.719 nan 8.190 nan 0.000 0.469 116 F N 3.929 123.796 119.950 -0.137 0.000 2.588 116 F HA 0.666 5.196 4.527 0.004 0.000 0.310 116 F C -0.250 175.296 175.800 -0.424 0.000 1.082 116 F CA -0.574 57.257 58.000 -0.282 0.000 0.929 116 F CB 2.043 40.854 39.000 -0.315 0.000 1.254 116 F HN 0.301 nan 8.300 nan 0.000 0.455 117 I N 2.501 122.881 120.570 -0.316 0.000 2.509 117 I HA 0.566 4.739 4.170 0.004 0.000 0.293 117 I C -1.699 174.124 176.117 -0.490 0.000 1.020 117 I CA -0.664 60.487 61.300 -0.248 0.000 1.088 117 I CB 1.452 39.519 38.000 0.113 0.000 1.267 117 I HN 0.454 nan 8.210 nan 0.000 0.430 118 F N 7.081 127.103 119.950 0.121 0.000 2.507 118 F HA 0.544 5.073 4.527 0.004 0.000 0.328 118 F C -2.279 173.377 175.800 -0.240 0.000 1.136 118 F CA -2.259 55.705 58.000 -0.060 0.000 0.930 118 F CB 1.159 40.146 39.000 -0.022 0.000 1.166 118 F HN 0.240 nan 8.300 nan 0.000 0.436 119 P HA 0.136 nan 4.420 nan 0.000 0.272 119 P C -2.473 174.681 177.300 -0.244 0.000 1.240 119 P CA -1.033 61.675 63.100 -0.653 0.000 0.791 119 P CB -0.095 31.159 31.700 -0.743 0.000 0.978 120 P HA 0.046 nan 4.420 nan 0.000 0.271 120 P C -0.267 176.927 177.300 -0.178 0.000 1.218 120 P CA -0.018 62.937 63.100 -0.241 0.000 0.780 120 P CB 0.418 31.864 31.700 -0.423 0.000 0.901 121 S N 0.854 116.475 115.700 -0.133 0.000 2.632 121 S HA 0.137 4.609 4.470 0.004 0.000 0.267 121 S C 0.871 175.427 174.600 -0.073 0.000 1.276 121 S CA -0.447 57.699 58.200 -0.090 0.000 0.998 121 S CB 0.436 63.589 63.200 -0.079 0.000 0.953 121 S HN 0.366 nan 8.310 nan 0.000 0.547 122 D N 0.676 121.051 120.400 -0.041 0.000 2.144 122 D HA -0.134 4.508 4.640 0.004 0.000 0.200 122 D C 1.701 177.984 176.300 -0.030 0.000 0.978 122 D CA 1.411 55.398 54.000 -0.023 0.000 0.833 122 D CB -0.312 40.485 40.800 -0.005 0.000 0.961 122 D HN 0.886 nan 8.370 nan 0.000 0.470 123 E N 0.953 121.131 120.200 -0.036 0.000 2.077 123 E HA -0.246 4.106 4.350 0.004 0.000 0.193 123 E C 2.055 178.630 176.600 -0.042 0.000 0.989 123 E CA 0.989 57.368 56.400 -0.035 0.000 0.800 123 E CB 0.019 29.697 29.700 -0.037 0.000 0.746 123 E HN 0.238 nan 8.360 nan 0.000 0.452 124 Q N 0.325 120.090 119.800 -0.059 0.000 2.084 124 Q HA -0.156 4.186 4.340 0.004 0.000 0.202 124 Q C 2.434 178.395 176.000 -0.065 0.000 0.978 124 Q CA 1.330 57.093 55.803 -0.068 0.000 0.844 124 Q CB -0.076 28.605 28.738 -0.094 0.000 0.898 124 Q HN 0.392 nan 8.270 nan 0.000 0.426 125 L N 0.670 121.851 121.223 -0.069 0.000 2.127 125 L HA -0.222 4.120 4.340 0.004 0.000 0.211 125 L C 2.929 179.787 176.870 -0.019 0.000 1.089 125 L CA 1.633 56.444 54.840 -0.049 0.000 0.757 125 L CB -0.845 41.198 42.059 -0.027 0.000 0.899 125 L HN 0.252 nan 8.230 nan 0.000 0.434 126 K N 0.279 120.668 120.400 -0.018 0.000 2.152 126 K HA -0.199 4.124 4.320 0.004 0.000 0.206 126 K C 2.224 178.817 176.600 -0.012 0.000 1.048 126 K CA 1.834 58.115 56.287 -0.010 0.000 0.933 126 K CB -1.209 31.285 32.500 -0.011 0.000 0.721 126 K HN 0.571 nan 8.250 nan 0.000 0.447 127 S N -1.966 113.722 115.700 -0.020 0.000 2.489 127 S HA 0.313 4.786 4.470 0.004 0.000 0.228 127 S C 1.830 176.421 174.600 -0.016 0.000 0.995 127 S CA 1.173 59.361 58.200 -0.019 0.000 0.934 127 S CB 0.008 63.193 63.200 -0.025 0.000 0.771 127 S HN 1.654 nan 8.310 nan 0.000 0.522 128 G N -0.451 108.339 108.800 -0.016 0.000 2.184 128 G HA2 -0.142 3.821 3.960 0.004 0.000 0.206 128 G HA3 -0.142 3.821 3.960 0.004 0.000 0.206 128 G C 0.132 175.023 174.900 -0.015 0.000 0.995 128 G CA 0.058 45.153 45.100 -0.008 0.000 0.651 128 G HN 0.691 nan 8.290 nan 0.000 0.511 129 T N 0.193 114.725 114.554 -0.036 0.000 2.924 129 T HA 0.807 5.159 4.350 0.004 0.000 0.291 129 T C -0.302 174.334 174.700 -0.107 0.000 1.045 129 T CA 0.286 62.355 62.100 -0.053 0.000 1.015 129 T CB 2.110 70.950 68.868 -0.047 0.000 1.103 129 T HN 1.505 nan 8.240 nan 0.000 0.496 130 A N 1.608 124.342 122.820 -0.143 0.000 2.411 130 A HA 0.672 4.994 4.320 0.004 0.000 0.285 130 A C -0.272 177.176 177.584 -0.227 0.000 1.129 130 A CA -0.736 51.135 52.037 -0.276 0.000 0.736 130 A CB 0.858 19.544 19.000 -0.523 0.000 1.186 130 A HN 0.647 nan 8.150 nan 0.000 0.445 131 S N 1.057 116.642 115.700 -0.192 0.000 2.480 131 S HA 0.568 5.040 4.470 0.004 0.000 0.286 131 S C -0.043 174.475 174.600 -0.137 0.000 1.180 131 S CA -0.540 57.576 58.200 -0.140 0.000 1.075 131 S CB 1.372 64.523 63.200 -0.080 0.000 0.996 131 S HN 0.646 nan 8.310 nan 0.000 0.487 132 V N 3.466 123.306 119.914 -0.123 0.000 2.417 132 V HA 0.461 4.583 4.120 0.004 0.000 0.291 132 V C -0.182 176.008 176.094 0.160 0.000 1.024 132 V CA -0.756 61.547 62.300 0.004 0.000 0.861 132 V CB 1.366 33.177 31.823 -0.021 0.000 0.985 132 V HN 0.669 nan 8.190 nan 0.000 0.436 133 V N 3.630 123.756 119.914 0.353 0.000 2.483 133 V HA 0.481 4.604 4.120 0.004 0.000 0.295 133 V C -0.152 176.289 176.094 0.578 0.000 1.035 133 V CA -0.407 62.176 62.300 0.472 0.000 0.896 133 V CB 1.819 33.887 31.823 0.408 0.000 0.986 133 V HN 1.037 nan 8.190 nan 0.000 0.447 134 c N 6.402 125.307 118.600 0.508 0.000 2.441 134 c HA 0.799 5.371 4.570 0.004 0.000 0.318 134 c C -0.717 173.497 174.090 0.208 0.000 1.222 134 c CA -0.637 55.834 56.329 0.237 0.000 1.474 134 c CB 0.676 43.141 42.510 -0.075 0.000 2.125 134 c HN 0.862 nan 8.230 nan 0.000 0.479 135 L N 6.356 127.690 121.223 0.185 0.000 2.341 135 L HA 0.799 5.141 4.340 0.004 0.000 0.278 135 L C -1.384 175.601 176.870 0.191 0.000 1.005 135 L CA -0.144 54.847 54.840 0.252 0.000 0.818 135 L CB 1.421 43.710 42.059 0.383 0.000 1.259 135 L HN 0.577 nan 8.230 nan 0.000 0.418 136 L N 5.063 126.405 121.223 0.198 0.000 2.294 136 L HA 0.516 4.859 4.340 0.004 0.000 0.283 136 L C -0.441 176.665 176.870 0.392 0.000 1.015 136 L CA -0.075 54.883 54.840 0.196 0.000 0.831 136 L CB 1.005 43.096 42.059 0.053 0.000 1.217 136 L HN 0.651 nan 8.230 nan 0.000 0.420 137 N N 2.280 121.189 118.700 0.347 0.000 2.372 137 N HA 0.413 5.156 4.740 0.004 0.000 0.291 137 N C -0.593 175.076 175.510 0.265 0.000 1.024 137 N CA -0.333 52.899 53.050 0.302 0.000 0.873 137 N CB 0.765 39.433 38.487 0.302 0.000 1.206 137 N HN 0.407 nan 8.380 nan 0.000 0.486 138 N N 1.591 120.377 118.700 0.142 0.000 2.641 138 N HA -0.218 4.524 4.740 0.004 0.000 0.267 138 N C -1.582 174.010 175.510 0.137 0.000 1.087 138 N CA 1.065 54.157 53.050 0.070 0.000 0.731 138 N CB -1.353 37.179 38.487 0.075 0.000 0.886 138 N HN 0.497 nan 8.380 nan 0.000 0.547 139 F N -1.467 118.531 119.950 0.079 0.000 2.631 139 F HA 0.853 5.383 4.527 0.005 0.000 0.328 139 F C -0.552 175.397 175.800 0.248 0.000 1.067 139 F CA -1.335 56.694 58.000 0.047 0.000 0.969 139 F CB 1.586 40.484 39.000 -0.170 0.000 1.332 139 F HN 0.039 nan 8.300 nan 0.000 0.490 140 Y N 1.642 122.179 120.300 0.396 0.000 2.465 140 Y HA 0.460 5.012 4.550 0.004 0.000 0.323 140 Y C -2.938 173.246 175.900 0.472 0.000 1.191 140 Y CA -1.895 56.441 58.100 0.394 0.000 1.082 140 Y CB 2.248 40.813 38.460 0.175 0.000 1.334 140 Y HN 0.523 nan 8.280 nan 0.000 0.449 141 P HA 0.216 nan 4.420 nan 0.000 0.297 141 P C 0.021 177.264 177.300 -0.095 0.000 1.303 141 P CA 0.007 62.566 63.100 -0.902 0.000 0.753 141 P CB 0.963 32.269 31.700 -0.657 0.000 1.281 142 R N -0.291 120.055 120.500 -0.256 0.000 2.115 142 R HA -0.048 4.294 4.340 0.004 0.000 0.226 142 R C 1.036 177.338 176.300 0.004 0.000 1.100 142 R CA 0.948 56.871 56.100 -0.295 0.000 0.980 142 R CB -0.603 29.286 30.300 -0.686 0.000 0.875 142 R HN 0.450 nan 8.270 nan 0.000 0.445 143 E N 0.415 120.575 120.200 -0.067 0.000 2.417 143 E HA 0.218 4.570 4.350 0.004 0.000 0.261 143 E C -1.428 175.132 176.600 -0.065 0.000 1.000 143 E CA 0.470 56.821 56.400 -0.081 0.000 0.919 143 E CB 0.730 30.352 29.700 -0.130 0.000 0.955 143 E HN 0.415 nan 8.360 nan 0.000 0.455 144 A N 3.083 125.867 122.820 -0.060 0.000 2.547 144 A HA 0.622 4.944 4.320 0.004 0.000 0.297 144 A C -1.014 176.516 177.584 -0.091 0.000 1.056 144 A CA -0.461 51.516 52.037 -0.100 0.000 0.688 144 A CB 1.629 20.499 19.000 -0.216 0.000 1.282 144 A HN 0.542 nan 8.150 nan 0.000 0.400 145 K N 0.791 121.129 120.400 -0.103 0.000 2.274 145 K HA 0.726 5.049 4.320 0.004 0.000 0.262 145 K C -1.067 175.461 176.600 -0.119 0.000 0.961 145 K CA -0.518 55.715 56.287 -0.089 0.000 0.833 145 K CB 1.565 34.021 32.500 -0.074 0.000 1.102 145 K HN 1.271 nan 8.250 nan 0.000 0.436 146 V N 3.972 123.817 119.914 -0.115 0.000 2.384 146 V HA 0.416 4.539 4.120 0.004 0.000 0.287 146 V C -0.366 175.628 176.094 -0.167 0.000 1.020 146 V CA -0.699 61.491 62.300 -0.184 0.000 0.850 146 V CB 1.330 33.035 31.823 -0.197 0.000 0.987 146 V HN 0.917 nan 8.190 nan 0.000 0.436 147 Q N 3.585 123.259 119.800 -0.211 0.000 2.330 147 Q HA 0.393 4.736 4.340 0.004 0.000 0.269 147 Q C -1.473 174.427 176.000 -0.167 0.000 1.022 147 Q CA -0.471 55.257 55.803 -0.124 0.000 0.796 147 Q CB 2.758 31.459 28.738 -0.061 0.000 1.271 147 Q HN 0.715 nan 8.270 nan 0.000 0.450 148 W N 2.038 123.341 121.300 0.005 0.000 2.376 148 W HA 0.400 5.062 4.660 0.004 0.000 0.322 148 W C 0.188 176.694 176.519 -0.021 0.000 1.160 148 W CA -0.317 57.036 57.345 0.013 0.000 1.218 148 W CB 1.163 30.648 29.460 0.043 0.000 1.205 148 W HN 0.229 nan 8.180 nan 0.000 0.559 149 K N 2.029 122.581 120.400 0.254 0.000 2.507 149 K HA 0.531 4.854 4.320 0.004 0.000 0.251 149 K C -1.586 174.991 176.600 -0.037 0.000 0.943 149 K CA -0.774 55.551 56.287 0.064 0.000 0.794 149 K CB 2.190 34.689 32.500 -0.001 0.000 1.188 149 K HN 0.169 nan 8.250 nan 0.000 0.428 150 V N 3.070 122.879 119.914 -0.175 0.000 2.407 150 V HA 0.137 4.260 4.120 0.004 0.000 0.291 150 V C -0.523 175.311 176.094 -0.434 0.000 1.018 150 V CA -0.817 61.223 62.300 -0.432 0.000 0.842 150 V CB 1.457 32.985 31.823 -0.491 0.000 0.996 150 V HN 0.869 nan 8.190 nan 0.000 0.426 151 D N 4.649 124.810 120.400 -0.398 0.000 2.713 151 D HA -0.224 4.419 4.640 0.004 0.000 0.231 151 D C 0.966 177.159 176.300 -0.178 0.000 1.173 151 D CA 1.398 55.251 54.000 -0.246 0.000 0.628 151 D CB -0.868 39.816 40.800 -0.193 0.000 1.033 151 D HN 0.837 nan 8.370 nan 0.000 0.419 152 N N -3.474 115.134 118.700 -0.154 0.000 2.972 152 N HA -0.208 4.534 4.740 0.004 0.000 0.225 152 N C 0.226 175.679 175.510 -0.096 0.000 0.883 152 N CA 1.362 54.350 53.050 -0.103 0.000 1.010 152 N CB -1.406 37.034 38.487 -0.078 0.000 1.052 152 N HN 0.590 nan 8.380 nan 0.000 0.598 153 A N 1.032 123.772 122.820 -0.133 0.000 2.362 153 A HA 0.516 4.839 4.320 0.004 0.000 0.276 153 A C 0.564 178.108 177.584 -0.067 0.000 1.153 153 A CA -0.351 51.622 52.037 -0.106 0.000 0.813 153 A CB 0.319 19.232 19.000 -0.146 0.000 1.081 153 A HN 0.321 nan 8.150 nan 0.000 0.507 154 L N 3.164 124.368 121.223 -0.031 0.000 2.433 154 L HA 0.114 4.456 4.340 0.004 0.000 0.275 154 L C -0.021 176.862 176.870 0.023 0.000 1.128 154 L CA -0.399 54.444 54.840 0.006 0.000 0.875 154 L CB 0.436 42.497 42.059 0.003 0.000 1.171 154 L HN 0.660 nan 8.230 nan 0.000 0.463 155 Q N 3.447 123.287 119.800 0.067 0.000 2.314 155 Q HA 0.257 4.599 4.340 0.004 0.000 0.258 155 Q C -0.622 175.426 176.000 0.079 0.000 0.954 155 Q CA 0.090 55.935 55.803 0.071 0.000 0.890 155 Q CB 1.690 30.494 28.738 0.108 0.000 1.210 155 Q HN 0.630 nan 8.270 nan 0.000 0.410 156 S N -0.326 115.405 115.700 0.051 0.000 2.575 156 S HA 0.569 5.041 4.470 0.004 0.000 0.278 156 S C 0.335 174.960 174.600 0.040 0.000 1.139 156 S CA 0.348 58.578 58.200 0.051 0.000 0.954 156 S CB 0.983 64.205 63.200 0.036 0.000 1.054 156 S HN 0.844 nan 8.310 nan 0.000 0.483 157 G N 3.935 112.763 108.800 0.046 0.000 2.179 157 G HA2 -0.259 3.704 3.960 0.004 0.000 0.260 157 G HA3 -0.259 3.704 3.960 0.004 0.000 0.260 157 G C 0.162 175.077 174.900 0.026 0.000 0.977 157 G CA 0.564 45.685 45.100 0.035 0.000 0.641 157 G HN 1.022 nan 8.290 nan 0.000 0.533 158 N N -0.635 118.077 118.700 0.020 0.000 2.291 158 N HA 0.363 5.105 4.740 0.004 0.000 0.244 158 N C 0.382 175.875 175.510 -0.028 0.000 1.216 158 N CA 0.249 53.295 53.050 -0.007 0.000 0.879 158 N CB 0.774 39.248 38.487 -0.023 0.000 1.167 158 N HN 0.565 nan 8.380 nan 0.000 0.515 159 S N -0.095 115.621 115.700 0.027 0.000 2.566 159 S HA 0.440 4.912 4.470 0.004 0.000 0.298 159 S C -0.885 173.773 174.600 0.098 0.000 1.083 159 S CA -0.688 57.552 58.200 0.066 0.000 0.978 159 S CB 2.400 65.726 63.200 0.211 0.000 1.073 159 S HN 0.184 nan 8.310 nan 0.000 0.491 160 Q N 0.552 120.419 119.800 0.113 0.000 2.347 160 Q HA 0.468 4.811 4.340 0.004 0.000 0.271 160 Q C -1.244 174.836 176.000 0.134 0.000 1.064 160 Q CA -0.533 55.332 55.803 0.103 0.000 0.800 160 Q CB 2.725 31.505 28.738 0.069 0.000 1.304 160 Q HN 0.741 nan 8.270 nan 0.000 0.438 161 E N 0.693 120.964 120.200 0.118 0.000 2.207 161 E HA 0.552 4.905 4.350 0.004 0.000 0.270 161 E C -1.220 175.441 176.600 0.102 0.000 0.927 161 E CA -0.452 56.022 56.400 0.123 0.000 0.799 161 E CB 2.184 31.950 29.700 0.111 0.000 1.172 161 E HN 0.299 nan 8.360 nan 0.000 0.404 162 S N 1.419 117.185 115.700 0.110 0.000 2.571 162 S HA 0.471 4.943 4.470 0.004 0.000 0.284 162 S C -1.418 173.248 174.600 0.110 0.000 1.128 162 S CA -0.636 57.622 58.200 0.097 0.000 0.970 162 S CB 1.088 64.342 63.200 0.090 0.000 1.039 162 S HN 0.228 nan 8.310 nan 0.000 0.485 163 V N 4.144 124.117 119.914 0.098 0.000 2.487 163 V HA 0.518 4.640 4.120 0.004 0.000 0.298 163 V C 0.688 176.845 176.094 0.106 0.000 1.028 163 V CA -0.919 61.447 62.300 0.111 0.000 0.860 163 V CB 1.473 33.349 31.823 0.088 0.000 0.991 163 V HN 0.991 nan 8.190 nan 0.000 0.427 164 T N 0.810 115.431 114.554 0.111 0.000 2.855 164 T HA 0.305 4.657 4.350 0.004 0.000 0.314 164 T C 0.008 174.804 174.700 0.159 0.000 1.077 164 T CA -0.223 61.937 62.100 0.099 0.000 1.095 164 T CB 1.202 70.106 68.868 0.059 0.000 0.987 164 T HN 0.696 nan 8.240 nan 0.000 0.546 165 E N 0.387 120.654 120.200 0.111 0.000 2.345 165 E HA 0.137 4.489 4.350 0.004 0.000 0.259 165 E C 0.015 176.613 176.600 -0.003 0.000 1.117 165 E CA -0.350 56.123 56.400 0.122 0.000 0.913 165 E CB 0.471 30.213 29.700 0.071 0.000 1.057 165 E HN 0.654 nan 8.360 nan 0.000 0.432 166 Q N 1.659 121.380 119.800 -0.132 0.000 2.262 166 Q HA -0.072 4.270 4.340 0.004 0.000 0.298 166 Q C -0.719 175.140 176.000 -0.235 0.000 1.083 166 Q CA 0.487 56.048 55.803 -0.403 0.000 0.962 166 Q CB 0.254 28.755 28.738 -0.394 0.000 1.104 166 Q HN 0.465 nan 8.270 nan 0.000 0.376 167 D N 0.726 120.981 120.400 -0.242 0.000 2.493 167 D HA -0.071 4.571 4.640 0.004 0.000 0.240 167 D C 0.929 177.149 176.300 -0.135 0.000 1.142 167 D CA 0.447 54.357 54.000 -0.151 0.000 0.872 167 D CB 0.803 41.521 40.800 -0.136 0.000 1.173 167 D HN 0.502 nan 8.370 nan 0.000 0.467 168 S N 3.163 118.808 115.700 -0.091 0.000 2.507 168 S HA -0.105 4.368 4.470 0.004 0.000 0.235 168 S C 1.218 175.771 174.600 -0.079 0.000 0.988 168 S CA 0.720 58.874 58.200 -0.076 0.000 0.944 168 S CB 0.035 63.207 63.200 -0.046 0.000 0.762 168 S HN 0.514 nan 8.310 nan 0.000 0.526 169 K N 0.512 120.862 120.400 -0.083 0.000 2.424 169 K HA 0.092 4.414 4.320 0.004 0.000 0.198 169 K C 0.771 177.316 176.600 -0.092 0.000 1.190 169 K CA 0.973 57.216 56.287 -0.074 0.000 0.935 169 K CB 0.205 32.673 32.500 -0.053 0.000 1.087 169 K HN 0.536 nan 8.250 nan 0.000 0.524 170 D N -0.727 119.608 120.400 -0.108 0.000 2.469 170 D HA 0.072 4.715 4.640 0.004 0.000 0.213 170 D C 0.195 176.389 176.300 -0.177 0.000 1.135 170 D CA 0.133 54.061 54.000 -0.121 0.000 0.834 170 D CB 0.611 41.359 40.800 -0.087 0.000 1.009 170 D HN -0.116 nan 8.370 nan 0.000 0.507 171 S N -0.846 114.724 115.700 -0.216 0.000 3.127 171 S HA -0.197 4.275 4.470 0.004 0.000 0.281 171 S C 0.692 175.082 174.600 -0.351 0.000 1.293 171 S CA 1.197 59.215 58.200 -0.304 0.000 1.156 171 S CB -2.552 60.443 63.200 -0.343 0.000 1.389 171 S HN 0.871 nan 8.310 nan 0.000 0.672 172 T N -0.653 113.741 114.554 -0.267 0.000 2.816 172 T HA 0.620 4.973 4.350 0.004 0.000 0.282 172 T C -0.036 174.397 174.700 -0.445 0.000 0.993 172 T CA -0.380 61.577 62.100 -0.238 0.000 0.994 172 T CB 0.586 69.384 68.868 -0.117 0.000 1.025 172 T HN 0.226 nan 8.240 nan 0.000 0.529 173 Y N 0.107 120.206 120.300 -0.335 0.000 2.496 173 Y HA 0.585 5.137 4.550 0.004 0.000 0.331 173 Y C 0.940 176.421 175.900 -0.699 0.000 1.140 173 Y CA -0.709 57.084 58.100 -0.512 0.000 1.166 173 Y CB 2.087 40.144 38.460 -0.673 0.000 1.249 173 Y HN 1.040 nan 8.280 nan 0.000 0.479 174 S N 1.449 117.034 115.700 -0.191 0.000 2.661 174 S HA 0.842 5.314 4.470 0.004 0.000 0.285 174 S C -1.637 173.078 174.600 0.191 0.000 1.138 174 S CA -0.929 57.271 58.200 0.000 0.000 0.855 174 S CB 2.247 65.507 63.200 0.100 0.000 1.136 174 S HN 0.709 nan 8.310 nan 0.000 0.484 175 L N 1.408 122.838 121.223 0.346 0.000 2.482 175 L HA 0.751 5.093 4.340 0.004 0.000 0.263 175 L C -1.078 175.930 176.870 0.230 0.000 0.957 175 L CA -0.224 54.791 54.840 0.292 0.000 0.836 175 L CB 2.195 44.478 42.059 0.373 0.000 1.324 175 L HN 1.098 nan 8.230 nan 0.000 0.406 176 S N 1.919 117.733 115.700 0.189 0.000 2.513 176 S HA 0.772 5.244 4.470 0.004 0.000 0.299 176 S C -0.846 173.871 174.600 0.195 0.000 1.087 176 S CA -0.562 57.755 58.200 0.195 0.000 1.012 176 S CB 1.899 65.210 63.200 0.186 0.000 1.044 176 S HN 0.650 nan 8.310 nan 0.000 0.485 177 S N 1.874 117.722 115.700 0.246 0.000 2.707 177 S HA 0.609 5.081 4.470 0.004 0.000 0.303 177 S C -0.940 173.951 174.600 0.485 0.000 1.132 177 S CA -0.424 57.972 58.200 0.327 0.000 1.046 177 S CB 1.056 64.433 63.200 0.294 0.000 1.004 177 S HN 0.808 nan 8.310 nan 0.000 0.483 178 T N 5.270 120.025 114.554 0.336 0.000 2.771 178 T HA 0.497 4.850 4.350 0.004 0.000 0.281 178 T C -0.689 174.033 174.700 0.037 0.000 0.982 178 T CA -0.357 61.866 62.100 0.205 0.000 0.978 178 T CB 0.925 69.860 68.868 0.111 0.000 0.930 178 T HN 0.625 nan 8.240 nan 0.000 0.447 179 L N 3.882 124.959 121.223 -0.244 0.000 2.305 179 L HA 0.642 4.985 4.340 0.004 0.000 0.284 179 L C -0.327 176.380 176.870 -0.272 0.000 1.013 179 L CA 0.054 54.607 54.840 -0.478 0.000 0.819 179 L CB 1.443 42.757 42.059 -1.242 0.000 1.227 179 L HN 0.524 nan 8.230 nan 0.000 0.417 180 T N 6.295 120.751 114.554 -0.163 0.000 2.823 180 T HA 0.722 5.074 4.350 0.004 0.000 0.279 180 T C -0.503 174.157 174.700 -0.066 0.000 0.998 180 T CA -0.361 61.678 62.100 -0.102 0.000 0.994 180 T CB 1.054 69.886 68.868 -0.061 0.000 0.960 180 T HN 0.490 nan 8.240 nan 0.000 0.448 181 L N 1.456 122.654 121.223 -0.042 0.000 2.409 181 L HA 0.599 4.941 4.340 0.004 0.000 0.255 181 L C 0.424 177.304 176.870 0.016 0.000 1.027 181 L CA -1.323 53.528 54.840 0.017 0.000 0.834 181 L CB 2.226 44.344 42.059 0.097 0.000 1.426 181 L HN 0.698 nan 8.230 nan 0.000 0.411 182 S N -0.630 115.096 115.700 0.042 0.000 2.600 182 S HA 0.150 4.622 4.470 0.004 0.000 0.265 182 S C 0.788 175.432 174.600 0.073 0.000 1.325 182 S CA -0.434 57.789 58.200 0.039 0.000 1.002 182 S CB 1.413 64.636 63.200 0.038 0.000 0.921 182 S HN 0.768 nan 8.310 nan 0.000 0.554 183 K N 0.898 121.331 120.400 0.056 0.000 2.063 183 K HA -0.170 4.152 4.320 0.004 0.000 0.208 183 K C 2.277 178.956 176.600 0.131 0.000 1.048 183 K CA 1.414 57.758 56.287 0.095 0.000 0.928 183 K CB -0.894 31.641 32.500 0.059 0.000 0.713 183 K HN 0.788 nan 8.250 nan 0.000 0.442 184 A N 1.642 124.511 122.820 0.081 0.000 1.883 184 A HA -0.211 4.111 4.320 0.004 0.000 0.217 184 A C 1.677 179.301 177.584 0.067 0.000 1.186 184 A CA 2.179 54.251 52.037 0.060 0.000 0.624 184 A CB -0.605 18.416 19.000 0.035 0.000 0.822 184 A HN 0.368 nan 8.150 nan 0.000 0.444 185 D N -2.092 118.367 120.400 0.097 0.000 2.183 185 D HA -0.101 4.542 4.640 0.004 0.000 0.203 185 D C 1.632 178.053 176.300 0.202 0.000 0.969 185 D CA 1.283 55.354 54.000 0.118 0.000 0.842 185 D CB -0.409 40.473 40.800 0.136 0.000 0.957 185 D HN 0.632 nan 8.370 nan 0.000 0.484 186 Y N 1.803 122.176 120.300 0.121 0.000 2.242 186 Y HA -0.127 4.425 4.550 0.004 0.000 0.291 186 Y C 1.758 177.766 175.900 0.181 0.000 1.137 186 Y CA 1.274 59.488 58.100 0.190 0.000 1.181 186 Y CB 0.206 38.709 38.460 0.071 0.000 0.989 186 Y HN -0.152 nan 8.280 nan 0.000 0.527 187 E N 0.353 120.566 120.200 0.021 0.000 2.427 187 E HA -0.096 4.256 4.350 0.004 0.000 0.196 187 E C 1.638 178.165 176.600 -0.123 0.000 1.028 187 E CA 0.587 56.938 56.400 -0.082 0.000 0.864 187 E CB -0.046 29.663 29.700 0.015 0.000 0.813 187 E HN 0.597 nan 8.360 nan 0.000 0.514 188 K N 0.154 120.448 120.400 -0.176 0.000 2.366 188 K HA 0.007 4.330 4.320 0.004 0.000 0.198 188 K C 0.523 176.824 176.600 -0.498 0.000 1.044 188 K CA 0.608 56.684 56.287 -0.351 0.000 0.973 188 K CB 0.253 32.467 32.500 -0.478 0.000 0.767 188 K HN 0.161 nan 8.250 nan 0.000 0.475 189 H N -0.517 118.510 119.070 -0.072 0.000 2.679 189 H HA 0.165 4.723 4.556 0.004 0.000 0.367 189 H C 0.519 175.761 175.328 -0.142 0.000 1.162 189 H CA -0.512 55.449 56.048 -0.145 0.000 1.181 189 H CB 2.391 32.002 29.762 -0.252 0.000 1.693 189 H HN -0.239 nan 8.280 nan 0.000 0.538 190 K N 1.045 121.420 120.400 -0.041 0.000 2.190 190 K HA 0.142 4.464 4.320 0.004 0.000 0.202 190 K C -0.144 176.413 176.600 -0.072 0.000 1.045 190 K CA 0.629 56.897 56.287 -0.031 0.000 0.976 190 K CB 0.438 32.921 32.500 -0.029 0.000 0.849 190 K HN 0.287 nan 8.250 nan 0.000 0.468 191 V N 2.396 122.154 119.914 -0.260 0.000 2.384 191 V HA 0.332 4.455 4.120 0.004 0.000 0.287 191 V C -1.287 174.519 176.094 -0.481 0.000 1.020 191 V CA -0.820 61.324 62.300 -0.261 0.000 0.850 191 V CB 1.005 32.729 31.823 -0.166 0.000 0.987 191 V HN 0.060 nan 8.190 nan 0.000 0.436 192 Y N 3.051 123.099 120.300 -0.421 0.000 2.345 192 Y HA 0.740 5.292 4.550 0.004 0.000 0.331 192 Y C 0.381 176.203 175.900 -0.131 0.000 0.959 192 Y CA -0.476 57.425 58.100 -0.333 0.000 1.204 192 Y CB 1.917 40.003 38.460 -0.624 0.000 1.135 192 Y HN 0.715 nan 8.280 nan 0.000 0.477 193 A N 2.200 125.110 122.820 0.151 0.000 2.355 193 A HA 0.656 4.978 4.320 0.004 0.000 0.317 193 A C -1.225 176.412 177.584 0.090 0.000 1.094 193 A CA -0.703 51.392 52.037 0.095 0.000 0.764 193 A CB 0.920 19.921 19.000 0.001 0.000 1.230 193 A HN 0.847 nan 8.150 nan 0.000 0.448 194 c N 2.552 121.086 118.600 -0.110 0.000 2.293 194 c HA 0.645 5.218 4.570 0.004 0.000 0.323 194 c C -0.235 173.673 174.090 -0.302 0.000 1.240 194 c CA -0.380 55.674 56.329 -0.458 0.000 1.497 194 c CB -0.369 41.770 42.510 -0.618 0.000 2.171 194 c HN 0.887 nan 8.230 nan 0.000 0.465 195 E N 4.609 124.636 120.200 -0.288 0.000 2.113 195 E HA 0.547 4.899 4.350 0.004 0.000 0.273 195 E C -1.273 175.205 176.600 -0.204 0.000 0.924 195 E CA -0.264 56.019 56.400 -0.195 0.000 0.764 195 E CB 1.494 31.115 29.700 -0.132 0.000 1.104 195 E HN 0.642 nan 8.360 nan 0.000 0.406 196 V N 4.135 123.940 119.914 -0.181 0.000 2.417 196 V HA 0.325 4.447 4.120 0.004 0.000 0.291 196 V C -0.132 175.885 176.094 -0.129 0.000 1.024 196 V CA -0.558 61.635 62.300 -0.177 0.000 0.861 196 V CB 1.882 33.582 31.823 -0.205 0.000 0.985 196 V HN 0.687 nan 8.190 nan 0.000 0.436 197 T N 4.189 118.676 114.554 -0.111 0.000 2.823 197 T HA 0.663 5.016 4.350 0.004 0.000 0.279 197 T C -0.916 173.758 174.700 -0.043 0.000 0.998 197 T CA -0.432 61.624 62.100 -0.074 0.000 0.994 197 T CB 1.030 69.855 68.868 -0.072 0.000 0.960 197 T HN 0.872 nan 8.240 nan 0.000 0.448 198 H N 0.850 119.838 119.070 -0.138 0.000 3.085 198 H HA 0.230 4.788 4.556 0.004 0.000 0.356 198 H C 0.950 176.230 175.328 -0.079 0.000 1.178 198 H CA -0.699 55.268 56.048 -0.137 0.000 1.214 198 H CB 1.529 31.172 29.762 -0.198 0.000 1.881 198 H HN 0.583 nan 8.280 nan 0.000 0.538 199 Q N 2.382 121.969 119.800 -0.355 0.000 2.364 199 Q HA -0.049 4.294 4.340 0.004 0.000 0.209 199 Q C 1.201 177.220 176.000 0.032 0.000 0.977 199 Q CA 1.473 57.184 55.803 -0.153 0.000 0.885 199 Q CB 0.060 28.673 28.738 -0.209 0.000 0.941 199 Q HN 0.760 nan 8.270 nan 0.000 0.464 200 G N 1.248 110.213 108.800 0.276 0.000 2.484 200 G HA2 0.056 4.018 3.960 0.004 0.000 0.218 200 G HA3 0.056 4.018 3.960 0.004 0.000 0.218 200 G C 0.475 175.443 174.900 0.113 0.000 1.130 200 G CA 0.080 45.325 45.100 0.241 0.000 0.784 200 G HN 0.206 nan 8.290 nan 0.000 0.543 201 L N 0.876 122.153 121.223 0.089 0.000 2.317 201 L HA 0.271 4.614 4.340 0.004 0.000 0.281 201 L C 1.564 178.440 176.870 0.010 0.000 1.024 201 L CA -0.585 54.273 54.840 0.029 0.000 0.810 201 L CB 2.189 44.252 42.059 0.007 0.000 1.240 201 L HN 0.106 nan 8.230 nan 0.000 0.427 202 S N 0.099 115.799 115.700 0.000 0.000 2.402 202 S HA -0.053 4.419 4.470 0.004 0.000 0.229 202 S C 0.759 175.349 174.600 -0.016 0.000 1.021 202 S CA 0.597 58.793 58.200 -0.007 0.000 0.974 202 S CB -0.234 62.962 63.200 -0.006 0.000 0.800 202 S HN 0.724 nan 8.310 nan 0.000 0.484 203 S N 0.675 116.362 115.700 -0.021 0.000 2.627 203 S HA 0.723 5.196 4.470 0.004 0.000 0.283 203 S C -3.499 171.078 174.600 -0.039 0.000 1.127 203 S CA -1.731 56.451 58.200 -0.029 0.000 0.863 203 S CB 1.083 64.266 63.200 -0.029 0.000 1.121 203 S HN 0.008 nan 8.310 nan 0.000 0.479 204 P HA 0.368 nan 4.420 nan 0.000 0.271 204 P C -1.069 176.189 177.300 -0.071 0.000 1.218 204 P CA -0.489 62.574 63.100 -0.062 0.000 0.780 204 P CB 0.481 32.142 31.700 -0.066 0.000 0.901 205 V N 3.027 122.888 119.914 -0.090 0.000 2.472 205 V HA 0.366 4.488 4.120 0.004 0.000 0.290 205 V C 0.233 176.258 176.094 -0.115 0.000 1.037 205 V CA -0.008 62.232 62.300 -0.101 0.000 0.908 205 V CB 1.619 33.370 31.823 -0.120 0.000 0.985 205 V HN 0.546 nan 8.190 nan 0.000 0.454 206 T N 5.514 120.008 114.554 -0.101 0.000 2.809 206 T HA 0.452 4.805 4.350 0.004 0.000 0.284 206 T C -0.476 174.172 174.700 -0.086 0.000 0.992 206 T CA -0.817 61.224 62.100 -0.098 0.000 0.957 206 T CB 1.008 69.831 68.868 -0.075 0.000 0.942 206 T HN 0.432 nan 8.240 nan 0.000 0.439 207 K N 2.349 122.695 120.400 -0.091 0.000 2.156 207 K HA 0.795 5.118 4.320 0.004 0.000 0.254 207 K C -0.097 176.516 176.600 0.022 0.000 0.950 207 K CA -0.708 55.551 56.287 -0.047 0.000 0.849 207 K CB 1.956 34.410 32.500 -0.076 0.000 1.100 207 K HN 0.785 nan 8.250 nan 0.000 0.434 208 S N 0.702 116.450 115.700 0.079 0.000 2.607 208 S HA 0.816 5.289 4.470 0.004 0.000 0.273 208 S C -0.884 173.861 174.600 0.242 0.000 1.148 208 S CA -0.963 57.307 58.200 0.117 0.000 0.833 208 S CB 1.130 64.345 63.200 0.025 0.000 1.130 208 S HN 0.521 nan 8.310 nan 0.000 0.470 209 F N -0.949 119.091 119.950 0.151 0.000 2.643 209 F HA 0.811 5.341 4.527 0.004 0.000 0.314 209 F C -1.467 174.439 175.800 0.177 0.000 1.096 209 F CA -1.095 56.990 58.000 0.141 0.000 0.953 209 F CB 0.974 40.057 39.000 0.140 0.000 1.345 209 F HN 0.465 nan 8.300 nan 0.000 0.468 210 N N 1.538 120.402 118.700 0.275 0.000 2.446 210 N HA 0.271 5.014 4.740 0.004 0.000 0.265 210 N C -0.988 174.707 175.510 0.309 0.000 0.975 210 N CA -0.688 52.464 53.050 0.171 0.000 0.928 210 N CB 1.846 40.399 38.487 0.111 0.000 1.160 210 N HN 0.742 nan 8.380 nan 0.000 0.495 211 R N 1.187 121.850 120.500 0.272 0.000 2.494 211 R HA 0.086 4.428 4.340 0.004 0.000 0.291 211 R C 0.864 177.273 176.300 0.182 0.000 0.953 211 R CA 1.434 57.697 56.100 0.272 0.000 1.098 211 R CB -0.306 30.009 30.300 0.025 0.000 0.911 211 R HN 0.841 nan 8.270 nan 0.000 0.407 212 G N 1.932 110.851 108.800 0.197 0.000 2.184 212 G HA2 -0.333 3.629 3.960 0.004 0.000 0.264 212 G HA3 -0.333 3.629 3.960 0.004 0.000 0.264 212 G C 0.065 175.030 174.900 0.108 0.000 0.975 212 G CA 0.294 45.471 45.100 0.128 0.000 0.642 212 G HN 0.939 nan 8.290 nan 0.000 0.536 213 A N 0.000 122.899 122.820 0.132 0.000 2.254 213 A HA 0.000 4.322 4.320 0.004 0.000 0.244 213 A CA 0.000 52.100 52.037 0.105 0.000 0.836 213 A CB 0.000 19.063 19.000 0.105 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486