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 1ref_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIQPGTGYNN GYFYSYWNDG HGGVTYTNGP GGQFSVNWSN SGNFVGGKGW DATA SEQUENCE QPGTKNKVIN FSGSYNPNGN SYLSVYGWSR NPLIEYYIVE NFGTYNPSTG DATA SEQUENCE ATKLGEVTSD GSVYDIYRTQ RVNQPSIIGT ATFYQYWSVR RNHRSSGSVN DATA SEQUENCE TANHFNAWAQ QGLTLGTMDY QIVAVEGYFS SGSASITVS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.682 174.700 -0.029 0.000 1.109 2 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 2 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 3 I N -0.294 120.280 120.570 0.007 0.000 3.108 3 I HA 0.722 4.893 4.170 0.001 0.000 0.312 3 I C -0.387 175.829 176.117 0.164 0.000 1.095 3 I CA -1.335 60.006 61.300 0.068 0.000 1.000 3 I CB 1.873 39.914 38.000 0.068 0.000 1.229 3 I HN 0.432 nan 8.210 nan 0.000 0.454 4 Q N 1.429 121.328 119.800 0.165 0.000 2.249 4 Q HA 0.434 4.774 4.340 0.001 0.000 0.226 4 Q C -2.384 173.745 176.000 0.216 0.000 0.983 4 Q CA -1.609 54.304 55.803 0.184 0.000 0.930 4 Q CB 0.339 29.121 28.738 0.073 0.000 1.193 4 Q HN 0.434 nan 8.270 nan 0.000 0.508 5 P HA 0.015 nan 4.420 nan 0.000 0.263 5 P C -0.600 176.677 177.300 -0.039 0.000 1.175 5 P CA 0.641 63.587 63.100 -0.257 0.000 0.761 5 P CB 0.346 31.812 31.700 -0.391 0.000 0.794 6 G N 0.796 109.591 108.800 -0.008 0.000 2.313 6 G HA2 0.518 4.479 3.960 0.001 0.000 0.296 6 G HA3 0.518 4.479 3.960 0.001 0.000 0.296 6 G C -1.296 173.573 174.900 -0.051 0.000 1.356 6 G CA -0.263 44.845 45.100 0.013 0.000 0.833 6 G HN 0.620 nan 8.290 nan 0.000 0.552 7 T N -2.862 111.563 114.554 -0.215 0.000 2.887 7 T HA 1.026 5.377 4.350 0.001 0.000 0.292 7 T C 0.394 174.559 174.700 -0.892 0.000 1.087 7 T CA 0.352 62.052 62.100 -0.666 0.000 1.009 7 T CB 1.945 70.537 68.868 -0.460 0.000 1.203 7 T HN 2.611 nan 8.240 nan 0.000 0.518 8 G N -0.215 107.692 108.800 -1.488 0.000 2.368 8 G HA2 0.399 4.360 3.960 0.001 0.000 0.269 8 G HA3 0.399 4.360 3.960 0.001 0.000 0.269 8 G C -2.429 171.824 174.900 -1.080 0.000 1.291 8 G CA -0.954 43.569 45.100 -0.962 0.000 0.903 8 G HN 0.775 nan 8.290 nan 0.000 0.483 9 Y N 1.058 121.294 120.300 -0.107 0.000 2.350 9 Y HA 0.663 5.213 4.550 0.001 0.000 0.338 9 Y C 0.221 176.294 175.900 0.288 0.000 0.961 9 Y CA -0.853 57.316 58.100 0.115 0.000 1.100 9 Y CB 2.310 40.832 38.460 0.103 0.000 1.179 9 Y HN 0.523 nan 8.280 nan 0.000 0.454 10 N N 3.554 122.534 118.700 0.468 0.000 2.461 10 N HA 0.157 4.897 4.740 0.001 0.000 0.284 10 N C -1.002 174.669 175.510 0.269 0.000 1.049 10 N CA -0.220 53.019 53.050 0.315 0.000 0.889 10 N CB 0.648 39.240 38.487 0.177 0.000 1.365 10 N HN 0.837 nan 8.380 nan 0.000 0.499 11 N N 2.766 121.588 118.700 0.203 0.000 2.735 11 N HA -0.200 4.541 4.740 0.001 0.000 0.248 11 N C 0.833 176.462 175.510 0.199 0.000 1.083 11 N CA 1.560 54.720 53.050 0.185 0.000 0.703 11 N CB -1.404 37.191 38.487 0.180 0.000 1.005 11 N HN 1.024 nan 8.380 nan 0.000 0.550 12 G N -2.465 106.414 108.800 0.133 0.000 2.194 12 G HA2 -0.329 3.632 3.960 0.001 0.000 0.236 12 G HA3 -0.329 3.632 3.960 0.001 0.000 0.236 12 G C -0.265 174.523 174.900 -0.187 0.000 0.987 12 G CA 0.366 45.435 45.100 -0.052 0.000 0.635 12 G HN 0.434 nan 8.290 nan 0.000 0.520 13 Y N -0.494 119.903 120.300 0.162 0.000 2.468 13 Y HA 0.668 5.218 4.550 0.000 0.000 0.342 13 Y C 0.250 176.262 175.900 0.186 0.000 1.021 13 Y CA -1.413 56.739 58.100 0.085 0.000 1.079 13 Y CB 1.266 39.680 38.460 -0.076 0.000 1.226 13 Y HN 0.165 nan 8.280 nan 0.000 0.460 14 F N 4.641 124.638 119.950 0.078 0.000 2.429 14 F HA 0.387 4.914 4.527 0.001 0.000 0.348 14 F C -0.835 174.874 175.800 -0.152 0.000 1.109 14 F CA -0.863 56.958 58.000 -0.299 0.000 1.232 14 F CB 0.155 38.964 39.000 -0.317 0.000 1.157 14 F HN 0.398 nan 8.300 nan 0.000 0.564 15 Y N 2.127 121.718 120.300 -1.182 0.000 2.545 15 Y HA 0.692 5.243 4.550 0.001 0.000 0.348 15 Y C -1.283 173.885 175.900 -1.220 0.000 1.002 15 Y CA -1.613 55.958 58.100 -0.883 0.000 1.039 15 Y CB 1.396 39.628 38.460 -0.380 0.000 1.271 15 Y HN 0.572 nan 8.280 nan 0.000 0.467 16 S N 2.705 118.041 115.700 -0.605 0.000 2.677 16 S HA 0.521 4.992 4.470 0.001 0.000 0.283 16 S C -2.514 171.923 174.600 -0.271 0.000 1.159 16 S CA -0.442 57.447 58.200 -0.518 0.000 1.001 16 S CB 0.635 63.478 63.200 -0.595 0.000 1.032 16 S HN 0.773 nan 8.310 nan 0.000 0.487 17 Y N 4.960 125.046 120.300 -0.357 0.000 2.346 17 Y HA 0.718 5.269 4.550 0.001 0.000 0.332 17 Y C -1.516 174.336 175.900 -0.079 0.000 0.985 17 Y CA -1.371 56.474 58.100 -0.424 0.000 1.112 17 Y CB 1.104 39.060 38.460 -0.840 0.000 1.170 17 Y HN 0.841 nan 8.280 nan 0.000 0.447 18 W N 8.353 129.319 121.300 -0.557 0.000 3.127 18 W HA 0.605 5.266 4.660 0.001 0.000 0.330 18 W C -2.025 174.262 176.519 -0.386 0.000 1.187 18 W CA -0.618 56.433 57.345 -0.490 0.000 1.198 18 W CB 1.465 30.809 29.460 -0.192 0.000 1.408 18 W HN 0.705 nan 8.180 nan 0.000 0.529 19 N N 1.490 119.206 118.700 -1.640 0.000 2.591 19 N HA 0.250 4.991 4.740 0.001 0.000 0.263 19 N C -0.340 174.189 175.510 -1.635 0.000 1.308 19 N CA -0.482 51.698 53.050 -1.450 0.000 0.837 19 N CB 1.430 39.525 38.487 -0.653 0.000 1.548 19 N HN 0.367 nan 8.380 nan 0.000 0.493 20 D N -0.948 118.812 120.400 -1.067 0.000 2.363 20 D HA 0.147 4.787 4.640 0.001 0.000 0.226 20 D C 1.139 177.301 176.300 -0.229 0.000 1.020 20 D CA 0.730 54.452 54.000 -0.464 0.000 0.892 20 D CB -0.664 40.050 40.800 -0.144 0.000 0.900 20 D HN 1.101 nan 8.370 nan 0.000 0.531 21 G N 0.128 108.764 108.800 -0.273 0.000 2.157 21 G HA2 -0.363 3.597 3.960 0.001 0.000 0.248 21 G HA3 -0.363 3.597 3.960 0.001 0.000 0.248 21 G C 0.882 175.734 174.900 -0.080 0.000 0.979 21 G CA 0.391 45.401 45.100 -0.151 0.000 0.650 21 G HN 0.551 nan 8.290 nan 0.000 0.529 22 H N 1.141 120.112 119.070 -0.165 0.000 2.428 22 H HA 0.289 4.845 4.556 0.001 0.000 0.296 22 H C 1.576 176.845 175.328 -0.098 0.000 1.062 22 H CA 2.903 58.878 56.048 -0.121 0.000 1.350 22 H CB 0.064 29.707 29.762 -0.198 0.000 1.403 22 H HN 1.731 nan 8.280 nan 0.000 0.533 23 G N -1.781 107.012 108.800 -0.012 0.000 2.663 23 G HA2 0.121 4.081 3.960 0.001 0.000 0.686 23 G HA3 0.121 4.081 3.960 0.001 0.000 0.686 23 G C 0.566 175.515 174.900 0.081 0.000 1.288 23 G CA 0.190 45.276 45.100 -0.024 0.000 0.836 23 G HN 1.046 nan 8.290 nan 0.000 0.584 24 G N -2.479 106.345 108.800 0.040 0.000 2.132 24 G HA2 0.218 4.179 3.960 0.001 0.000 0.228 24 G HA3 0.218 4.179 3.960 0.001 0.000 0.228 24 G C 0.164 175.100 174.900 0.059 0.000 1.000 24 G CA 0.820 45.963 45.100 0.071 0.000 0.693 24 G HN 2.016 nan 8.290 nan 0.000 0.515 25 V N -0.208 119.698 119.914 -0.015 0.000 2.709 25 V HA 0.806 4.927 4.120 0.001 0.000 0.308 25 V C -0.056 175.998 176.094 -0.067 0.000 1.062 25 V CA -0.468 61.759 62.300 -0.122 0.000 0.901 25 V CB 2.248 33.861 31.823 -0.349 0.000 1.003 25 V HN 0.292 nan 8.190 nan 0.000 0.425 26 T N 4.117 118.618 114.554 -0.089 0.000 2.906 26 T HA 0.440 4.791 4.350 0.001 0.000 0.302 26 T C -1.277 173.325 174.700 -0.164 0.000 1.002 26 T CA -0.272 61.775 62.100 -0.089 0.000 0.988 26 T CB 0.599 69.436 68.868 -0.053 0.000 0.972 26 T HN 0.582 nan 8.240 nan 0.000 0.447 27 Y N 2.780 122.795 120.300 -0.476 0.000 2.341 27 Y HA 0.583 5.133 4.550 0.001 0.000 0.337 27 Y C -0.237 175.439 175.900 -0.374 0.000 1.014 27 Y CA -0.317 57.422 58.100 -0.601 0.000 1.111 27 Y CB 1.238 38.799 38.460 -1.499 0.000 1.194 27 Y HN 0.499 nan 8.280 nan 0.000 0.462 28 T N 6.081 120.184 114.554 -0.751 0.000 2.879 28 T HA 0.243 4.593 4.350 0.001 0.000 0.290 28 T C -1.027 173.315 174.700 -0.598 0.000 0.993 28 T CA -0.984 60.822 62.100 -0.491 0.000 0.975 28 T CB 0.531 69.231 68.868 -0.280 0.000 0.981 28 T HN 0.516 nan 8.240 nan 0.000 0.439 29 N N 2.192 120.652 118.700 -0.399 0.000 2.411 29 N HA 0.394 5.135 4.740 0.001 0.000 0.259 29 N C 0.459 175.868 175.510 -0.168 0.000 1.103 29 N CA 0.123 53.005 53.050 -0.279 0.000 0.954 29 N CB 1.562 39.887 38.487 -0.269 0.000 1.085 29 N HN 0.830 nan 8.380 nan 0.000 0.485 30 G N 2.200 110.928 108.800 -0.120 0.000 2.568 30 G HA2 0.436 4.396 3.960 0.001 0.000 0.293 30 G HA3 0.436 4.396 3.960 0.001 0.000 0.293 30 G C -2.578 172.303 174.900 -0.032 0.000 1.347 30 G CA -1.028 44.024 45.100 -0.081 0.000 1.039 30 G HN 0.307 nan 8.290 nan 0.000 0.523 31 P HA 0.227 nan 4.420 nan 0.000 0.271 31 P C 0.988 178.309 177.300 0.034 0.000 1.216 31 P CA 1.207 64.316 63.100 0.015 0.000 0.776 31 P CB 0.912 32.617 31.700 0.009 0.000 0.881 32 G N 3.298 112.152 108.800 0.090 0.000 2.591 32 G HA2 -0.266 3.695 3.960 0.001 0.000 0.298 32 G HA3 -0.266 3.695 3.960 0.001 0.000 0.298 32 G C 0.798 175.743 174.900 0.074 0.000 1.195 32 G CA 0.192 45.383 45.100 0.152 0.000 0.989 32 G HN 0.760 nan 8.290 nan 0.000 0.551 33 G N 0.439 109.113 108.800 -0.211 0.000 3.440 33 G HA2 0.452 4.412 3.960 0.001 0.000 0.263 33 G HA3 0.452 4.412 3.960 0.001 0.000 0.263 33 G C 0.504 175.276 174.900 -0.214 0.000 1.236 33 G CA 1.113 45.822 45.100 -0.651 0.000 0.927 33 G HN 0.757 nan 8.290 nan 0.000 0.530 34 Q N 0.394 120.147 119.800 -0.077 0.000 2.222 34 Q HA 0.621 4.961 4.340 0.001 0.000 0.252 34 Q C -1.183 174.830 176.000 0.022 0.000 0.926 34 Q CA -0.937 54.836 55.803 -0.050 0.000 0.899 34 Q CB 1.212 29.901 28.738 -0.082 0.000 1.250 34 Q HN 0.231 nan 8.270 nan 0.000 0.441 35 F N -0.729 119.130 119.950 -0.151 0.000 2.619 35 F HA 0.676 5.204 4.527 0.001 0.000 0.308 35 F C -1.565 174.093 175.800 -0.237 0.000 1.097 35 F CA -0.830 56.999 58.000 -0.285 0.000 0.953 35 F CB 1.633 40.464 39.000 -0.283 0.000 1.287 35 F HN 0.270 nan 8.300 nan 0.000 0.446 36 S N 1.870 117.383 115.700 -0.311 0.000 2.521 36 S HA 0.806 5.276 4.470 0.001 0.000 0.295 36 S C -1.217 173.302 174.600 -0.136 0.000 1.098 36 S CA -0.745 57.314 58.200 -0.236 0.000 0.999 36 S CB 1.944 65.035 63.200 -0.181 0.000 1.034 36 S HN 0.617 nan 8.310 nan 0.000 0.483 37 V N 3.343 123.299 119.914 0.071 0.000 2.531 37 V HA 0.527 4.648 4.120 0.001 0.000 0.301 37 V C -0.919 175.388 176.094 0.355 0.000 1.034 37 V CA -0.874 61.543 62.300 0.195 0.000 0.865 37 V CB 1.740 33.769 31.823 0.343 0.000 0.995 37 V HN 0.876 nan 8.190 nan 0.000 0.424 38 N N 4.186 123.036 118.700 0.250 0.000 2.461 38 N HA 0.705 5.445 4.740 0.001 0.000 0.284 38 N C -1.236 174.428 175.510 0.257 0.000 1.049 38 N CA -0.634 52.535 53.050 0.199 0.000 0.889 38 N CB 1.592 40.093 38.487 0.024 0.000 1.365 38 N HN 0.824 nan 8.380 nan 0.000 0.499 39 W N 0.935 122.192 121.300 -0.072 0.000 2.950 39 W HA 0.812 5.472 4.660 0.000 0.000 0.340 39 W C -0.956 175.555 176.519 -0.012 0.000 1.139 39 W CA -1.086 56.209 57.345 -0.084 0.000 1.188 39 W CB 1.451 30.829 29.460 -0.137 0.000 1.426 39 W HN 0.328 nan 8.180 nan 0.000 0.531 40 S N 1.973 117.735 115.700 0.103 0.000 2.689 40 S HA 0.290 4.760 4.470 0.001 0.000 0.274 40 S C -0.659 174.002 174.600 0.101 0.000 1.176 40 S CA -0.616 57.594 58.200 0.017 0.000 1.014 40 S CB -0.262 62.926 63.200 -0.020 0.000 1.071 40 S HN 0.839 nan 8.310 nan 0.000 0.478 41 N N 2.010 120.778 118.700 0.114 0.000 2.725 41 N HA -0.189 4.552 4.740 0.001 0.000 0.251 41 N C 0.130 175.734 175.510 0.157 0.000 1.031 41 N CA 0.795 53.928 53.050 0.137 0.000 0.720 41 N CB -1.187 37.377 38.487 0.127 0.000 0.930 41 N HN 0.768 nan 8.380 nan 0.000 0.543 42 S N -1.237 114.546 115.700 0.138 0.000 2.632 42 S HA 0.738 5.208 4.470 0.001 0.000 0.267 42 S C 1.160 175.397 174.600 -0.605 0.000 1.193 42 S CA -0.147 58.065 58.200 0.020 0.000 1.003 42 S CB 1.549 64.869 63.200 0.201 0.000 1.073 42 S HN 0.332 nan 8.310 nan 0.000 0.553 43 G N -0.191 108.167 108.800 -0.737 0.000 3.194 43 G HA2 0.329 4.290 3.960 0.001 0.000 0.160 43 G HA3 0.329 4.290 3.960 0.001 0.000 0.160 43 G C -0.759 173.534 174.900 -1.013 0.000 1.267 43 G CA -0.832 43.303 45.100 -1.609 0.000 0.962 43 G HN 0.839 nan 8.290 nan 0.000 0.612 44 N N -0.401 117.929 118.700 -0.618 0.000 2.421 44 N HA 0.547 5.287 4.740 0.001 0.000 0.285 44 N C -1.436 173.992 175.510 -0.135 0.000 1.027 44 N CA -0.508 52.435 53.050 -0.179 0.000 0.918 44 N CB 1.195 39.810 38.487 0.215 0.000 1.152 44 N HN 0.349 nan 8.380 nan 0.000 0.485 45 F N 0.803 120.678 119.950 -0.124 0.000 2.645 45 F HA 0.681 5.208 4.527 0.001 0.000 0.310 45 F C -1.897 173.962 175.800 0.098 0.000 1.102 45 F CA -0.862 57.065 58.000 -0.122 0.000 0.952 45 F CB 0.964 39.847 39.000 -0.195 0.000 1.326 45 F HN -0.004 nan 8.300 nan 0.000 0.456 46 V N 1.525 121.672 119.914 0.389 0.000 2.612 46 V HA 0.874 4.994 4.120 0.001 0.000 0.301 46 V C -0.310 175.967 176.094 0.306 0.000 1.059 46 V CA -0.326 62.106 62.300 0.221 0.000 0.886 46 V CB 1.434 33.344 31.823 0.145 0.000 1.007 46 V HN 1.314 nan 8.190 nan 0.000 0.426 47 G N 1.892 110.846 108.800 0.257 0.000 2.719 47 G HA2 0.866 4.827 3.960 0.001 0.000 0.298 47 G HA3 0.866 4.827 3.960 0.001 0.000 0.298 47 G C -0.521 174.298 174.900 -0.134 0.000 1.411 47 G CA -0.042 45.125 45.100 0.110 0.000 0.991 47 G HN 1.257 nan 8.290 nan 0.000 0.509 48 G N -0.027 108.499 108.800 -0.457 0.000 2.349 48 G HA2 0.558 4.518 3.960 0.001 0.000 0.294 48 G HA3 0.558 4.518 3.960 0.001 0.000 0.294 48 G C -1.646 172.877 174.900 -0.629 0.000 1.380 48 G CA -0.858 43.589 45.100 -1.089 0.000 0.811 48 G HN 0.614 nan 8.290 nan 0.000 0.519 49 K N -0.839 119.261 120.400 -0.500 0.000 2.281 49 K HA 0.826 5.146 4.320 0.001 0.000 0.242 49 K C 0.234 176.788 176.600 -0.077 0.000 0.971 49 K CA -0.083 56.112 56.287 -0.154 0.000 0.834 49 K CB 2.304 34.779 32.500 -0.043 0.000 1.181 49 K HN 1.189 nan 8.250 nan 0.000 0.435 50 G N 0.441 109.181 108.800 -0.099 0.000 2.593 50 G HA2 0.189 4.149 3.960 0.001 0.000 0.103 50 G HA3 0.189 4.149 3.960 0.001 0.000 0.103 50 G C -1.796 172.915 174.900 -0.316 0.000 1.103 50 G CA -0.695 44.247 45.100 -0.263 0.000 1.109 50 G HN 0.478 nan 8.290 nan 0.000 0.516 51 W N -0.065 121.479 121.300 0.407 0.000 2.962 51 W HA 0.722 5.382 4.660 0.001 0.000 0.341 51 W C -0.789 175.788 176.519 0.098 0.000 1.155 51 W CA -0.443 57.082 57.345 0.301 0.000 1.165 51 W CB 2.195 31.790 29.460 0.226 0.000 1.435 51 W HN 0.564 nan 8.180 nan 0.000 0.546 52 Q N 2.886 122.790 119.800 0.172 0.000 2.483 52 Q HA 0.319 4.660 4.340 0.001 0.000 0.245 52 Q C -2.568 173.448 176.000 0.026 0.000 0.902 52 Q CA -1.136 54.553 55.803 -0.190 0.000 0.767 52 Q CB 1.711 29.836 28.738 -1.023 0.000 1.341 52 Q HN 0.119 nan 8.270 nan 0.000 0.453 53 P HA 0.599 nan 4.420 nan 0.000 0.280 53 P C -0.142 177.231 177.300 0.122 0.000 1.272 53 P CA -0.401 62.720 63.100 0.034 0.000 0.819 53 P CB 1.339 33.039 31.700 0.001 0.000 1.122 54 G N -0.350 108.525 108.800 0.125 0.000 2.535 54 G HA2 0.595 4.555 3.960 0.001 0.000 0.303 54 G HA3 0.595 4.555 3.960 0.001 0.000 0.303 54 G C -0.330 174.598 174.900 0.046 0.000 1.237 54 G CA -0.319 44.866 45.100 0.142 0.000 0.986 54 G HN 0.771 nan 8.290 nan 0.000 0.494 55 T N -3.104 111.461 114.554 0.019 0.000 2.883 55 T HA 0.494 4.844 4.350 0.001 0.000 0.284 55 T C 0.396 175.132 174.700 0.060 0.000 1.041 55 T CA -0.855 61.242 62.100 -0.006 0.000 1.007 55 T CB 2.123 70.963 68.868 -0.047 0.000 1.220 55 T HN 0.328 nan 8.240 nan 0.000 0.552 56 K N 0.621 121.042 120.400 0.034 0.000 2.372 56 K HA 0.195 4.516 4.320 0.001 0.000 0.200 56 K C 0.557 177.275 176.600 0.196 0.000 1.022 56 K CA -0.040 56.340 56.287 0.154 0.000 1.125 56 K CB 0.058 32.528 32.500 -0.049 0.000 0.855 56 K HN 0.640 nan 8.250 nan 0.000 0.524 57 N N 0.104 118.840 118.700 0.061 0.000 2.116 57 N HA -0.026 4.714 4.740 0.001 0.000 0.230 57 N C -0.433 175.043 175.510 -0.058 0.000 1.326 57 N CA -0.370 52.672 53.050 -0.013 0.000 0.867 57 N CB 0.171 38.641 38.487 -0.027 0.000 1.174 57 N HN -0.119 nan 8.380 nan 0.000 0.506 58 K N 1.191 121.549 120.400 -0.070 0.000 2.451 58 K HA 0.180 4.500 4.320 0.001 0.000 0.280 58 K C -0.773 175.755 176.600 -0.120 0.000 1.020 58 K CA -0.144 56.055 56.287 -0.146 0.000 1.008 58 K CB 0.709 33.056 32.500 -0.255 0.000 0.917 58 K HN -0.105 nan 8.250 nan 0.000 0.478 59 V N 7.272 127.127 119.914 -0.099 0.000 2.318 59 V HA 0.234 4.355 4.120 0.001 0.000 0.271 59 V C 0.156 176.255 176.094 0.009 0.000 1.030 59 V CA -0.552 61.729 62.300 -0.033 0.000 0.844 59 V CB 0.552 32.368 31.823 -0.011 0.000 1.015 59 V HN 0.644 nan 8.190 nan 0.000 0.460 60 I N 5.522 126.137 120.570 0.076 0.000 2.342 60 I HA 0.361 4.532 4.170 0.001 0.000 0.291 60 I C 0.181 176.497 176.117 0.332 0.000 1.010 60 I CA -0.153 61.281 61.300 0.223 0.000 1.308 60 I CB 0.849 39.020 38.000 0.286 0.000 1.400 60 I HN 0.548 nan 8.210 nan 0.000 0.488 61 N N 7.270 126.189 118.700 0.365 0.000 2.399 61 N HA 0.579 5.319 4.740 0.001 0.000 0.295 61 N C -1.085 174.665 175.510 0.401 0.000 1.048 61 N CA -0.338 52.894 53.050 0.303 0.000 0.886 61 N CB 2.376 40.977 38.487 0.189 0.000 1.185 61 N HN 0.406 nan 8.380 nan 0.000 0.487 62 F N -0.980 119.055 119.950 0.141 0.000 2.601 62 F HA 0.725 5.253 4.527 0.002 0.000 0.309 62 F C -0.630 175.220 175.800 0.084 0.000 1.089 62 F CA -1.062 57.010 58.000 0.119 0.000 0.940 62 F CB 1.283 40.369 39.000 0.143 0.000 1.273 62 F HN 0.374 nan 8.300 nan 0.000 0.450 63 S N 0.939 116.677 115.700 0.062 0.000 2.570 63 S HA 1.015 5.485 4.470 0.001 0.000 0.270 63 S C -0.579 174.047 174.600 0.044 0.000 1.149 63 S CA -0.267 57.913 58.200 -0.033 0.000 0.837 63 S CB 1.370 64.538 63.200 -0.053 0.000 1.124 63 S HN 2.490 nan 8.310 nan 0.000 0.465 64 G N 0.808 109.630 108.800 0.037 0.000 2.302 64 G HA2 0.420 4.381 3.960 0.001 0.000 0.264 64 G HA3 0.420 4.381 3.960 0.001 0.000 0.264 64 G C -0.939 174.005 174.900 0.074 0.000 1.335 64 G CA -0.158 44.963 45.100 0.035 0.000 0.982 64 G HN 2.015 nan 8.290 nan 0.000 0.473 65 S N -1.132 114.614 115.700 0.077 0.000 2.482 65 S HA 0.716 5.187 4.470 0.001 0.000 0.303 65 S C -1.286 173.442 174.600 0.213 0.000 1.091 65 S CA -0.621 57.647 58.200 0.113 0.000 1.057 65 S CB 2.183 65.414 63.200 0.052 0.000 1.031 65 S HN 1.791 nan 8.310 nan 0.000 0.485 66 Y N 2.671 123.028 120.300 0.095 0.000 2.349 66 Y HA 0.478 5.028 4.550 0.001 0.000 0.324 66 Y C -1.319 174.654 175.900 0.122 0.000 1.005 66 Y CA -1.344 56.843 58.100 0.146 0.000 1.240 66 Y CB 1.178 39.751 38.460 0.188 0.000 1.117 66 Y HN 0.824 nan 8.280 nan 0.000 0.463 67 N N 8.894 127.460 118.700 -0.224 0.000 2.904 67 N HA 0.236 4.977 4.740 0.001 0.000 0.257 67 N C -3.125 172.158 175.510 -0.379 0.000 1.363 67 N CA -1.192 51.687 53.050 -0.286 0.000 0.856 67 N CB 1.565 39.955 38.487 -0.162 0.000 1.166 67 N HN 0.435 nan 8.380 nan 0.000 0.499 68 P HA 0.157 nan 4.420 nan 0.000 0.278 68 P C -0.418 176.802 177.300 -0.133 0.000 1.238 68 P CA -0.333 62.638 63.100 -0.215 0.000 0.794 68 P CB 1.115 32.729 31.700 -0.145 0.000 0.955 69 N N 0.983 119.631 118.700 -0.088 0.000 2.791 69 N HA 0.443 5.184 4.740 0.001 0.000 0.265 69 N C 0.043 175.582 175.510 0.047 0.000 1.580 69 N CA 0.094 53.108 53.050 -0.060 0.000 0.809 69 N CB 0.047 38.445 38.487 -0.148 0.000 1.178 69 N HN 0.794 nan 8.380 nan 0.000 0.499 70 G N 1.393 110.261 108.800 0.112 0.000 2.295 70 G HA2 -0.160 3.801 3.960 0.001 0.000 0.195 70 G HA3 -0.160 3.801 3.960 0.001 0.000 0.195 70 G C -1.134 173.910 174.900 0.240 0.000 1.269 70 G CA -0.965 44.236 45.100 0.167 0.000 1.170 70 G HN 0.535 nan 8.290 nan 0.000 0.511 71 N N 0.596 119.449 118.700 0.255 0.000 2.420 71 N HA 0.477 5.218 4.740 0.001 0.000 0.262 71 N C -0.375 175.251 175.510 0.194 0.000 1.144 71 N CA 0.794 53.999 53.050 0.259 0.000 0.952 71 N CB 0.460 39.098 38.487 0.253 0.000 1.081 71 N HN 0.803 nan 8.380 nan 0.000 0.480 72 S N 2.764 118.566 115.700 0.170 0.000 2.565 72 S HA 0.444 4.915 4.470 0.001 0.000 0.274 72 S C -2.104 172.665 174.600 0.282 0.000 1.144 72 S CA -0.607 57.652 58.200 0.097 0.000 0.849 72 S CB 0.499 63.982 63.200 0.472 0.000 1.103 72 S HN 0.462 nan 8.310 nan 0.000 0.455 73 Y N 1.423 121.913 120.300 0.317 0.000 2.545 73 Y HA 0.788 5.339 4.550 0.001 0.000 0.348 73 Y C -0.673 175.269 175.900 0.070 0.000 1.002 73 Y CA -1.312 56.946 58.100 0.263 0.000 1.039 73 Y CB 1.403 39.982 38.460 0.197 0.000 1.271 73 Y HN 0.564 nan 8.280 nan 0.000 0.467 74 L N 3.046 124.297 121.223 0.047 0.000 2.372 74 L HA 0.873 5.214 4.340 0.001 0.000 0.274 74 L C -0.620 176.219 176.870 -0.051 0.000 0.988 74 L CA -0.236 54.453 54.840 -0.253 0.000 0.833 74 L CB 0.908 42.468 42.059 -0.832 0.000 1.236 74 L HN 0.786 nan 8.230 nan 0.000 0.410 75 S N 2.710 118.418 115.700 0.014 0.000 2.611 75 S HA 0.644 5.114 4.470 0.001 0.000 0.268 75 S C -1.130 173.504 174.600 0.057 0.000 1.156 75 S CA -0.931 57.302 58.200 0.054 0.000 0.817 75 S CB 1.178 64.522 63.200 0.241 0.000 1.122 75 S HN 0.306 nan 8.310 nan 0.000 0.466 76 V N 2.603 122.560 119.914 0.072 0.000 2.389 76 V HA 0.436 4.556 4.120 0.001 0.000 0.264 76 V C -0.863 175.331 176.094 0.166 0.000 1.049 76 V CA -0.093 62.284 62.300 0.129 0.000 0.932 76 V CB -0.251 31.640 31.823 0.113 0.000 1.011 76 V HN 0.792 nan 8.190 nan 0.000 0.475 77 Y N 4.343 124.595 120.300 -0.079 0.000 2.462 77 Y HA 0.856 5.406 4.550 0.001 0.000 0.346 77 Y C 0.175 175.790 175.900 -0.475 0.000 0.976 77 Y CA -0.141 57.707 58.100 -0.420 0.000 1.044 77 Y CB 2.152 40.354 38.460 -0.431 0.000 1.230 77 Y HN 0.726 nan 8.280 nan 0.000 0.455 78 G N 2.538 110.275 108.800 -1.772 0.000 2.488 78 G HA2 0.407 4.367 3.960 0.001 0.000 0.301 78 G HA3 0.407 4.367 3.960 0.001 0.000 0.301 78 G C -2.445 171.358 174.900 -1.827 0.000 1.339 78 G CA -0.938 43.227 45.100 -1.559 0.000 0.803 78 G HN 0.623 nan 8.290 nan 0.000 0.482 79 W N -0.767 119.875 121.300 -1.098 0.000 2.992 79 W HA 0.794 5.454 4.660 0.001 0.000 0.342 79 W C 0.230 176.567 176.519 -0.303 0.000 1.176 79 W CA -0.615 56.308 57.345 -0.703 0.000 1.118 79 W CB 2.473 31.464 29.460 -0.781 0.000 1.457 79 W HN 0.693 nan 8.180 nan 0.000 0.573 80 S N 0.478 116.229 115.700 0.085 0.000 2.564 80 S HA 0.762 5.232 4.470 0.001 0.000 0.274 80 S C -1.220 173.391 174.600 0.018 0.000 1.124 80 S CA -0.828 57.386 58.200 0.023 0.000 0.869 80 S CB 1.081 64.278 63.200 -0.005 0.000 1.105 80 S HN 0.474 nan 8.310 nan 0.000 0.472 81 R N 2.116 122.601 120.500 -0.025 0.000 2.670 81 R HA 0.508 4.848 4.340 0.001 0.000 0.289 81 R C -0.760 175.526 176.300 -0.023 0.000 0.965 81 R CA -0.866 55.215 56.100 -0.032 0.000 0.899 81 R CB 1.026 31.289 30.300 -0.061 0.000 1.173 81 R HN 0.813 nan 8.270 nan 0.000 0.456 82 N N 1.756 120.451 118.700 -0.008 0.000 2.614 82 N HA -0.114 4.627 4.740 0.001 0.000 0.276 82 N C -2.483 173.024 175.510 -0.005 0.000 1.119 82 N CA 0.543 53.591 53.050 -0.003 0.000 0.742 82 N CB -0.907 37.571 38.487 -0.015 0.000 0.900 82 N HN 0.497 nan 8.380 nan 0.000 0.549 83 P HA 0.178 nan 4.420 nan 0.000 0.281 83 P C 0.127 177.466 177.300 0.065 0.000 1.249 83 P CA -0.802 62.330 63.100 0.053 0.000 0.810 83 P CB 0.979 32.730 31.700 0.085 0.000 1.008 84 L N 3.533 124.814 121.223 0.096 0.000 2.385 84 L HA 0.242 4.583 4.340 0.001 0.000 0.281 84 L C -0.544 176.440 176.870 0.191 0.000 1.106 84 L CA 0.453 55.362 54.840 0.115 0.000 0.856 84 L CB -0.884 41.239 42.059 0.107 0.000 1.186 84 L HN 0.175 nan 8.230 nan 0.000 0.453 85 I N 4.688 125.342 120.570 0.140 0.000 2.686 85 I HA 0.371 4.541 4.170 0.001 0.000 0.295 85 I C -0.397 175.586 176.117 -0.222 0.000 1.114 85 I CA -0.496 60.862 61.300 0.096 0.000 1.038 85 I CB 1.989 40.046 38.000 0.094 0.000 1.238 85 I HN 0.590 nan 8.210 nan 0.000 0.420 86 E N 6.191 126.105 120.200 -0.476 0.000 2.145 86 E HA 0.480 4.830 4.350 0.001 0.000 0.270 86 E C -1.770 174.449 176.600 -0.634 0.000 0.906 86 E CA -0.457 55.206 56.400 -1.228 0.000 0.761 86 E CB 1.450 30.294 29.700 -1.425 0.000 1.116 86 E HN 0.472 nan 8.360 nan 0.000 0.408 87 Y N 2.203 122.068 120.300 -0.724 0.000 2.562 87 Y HA 0.664 5.215 4.550 0.001 0.000 0.343 87 Y C -1.729 173.924 175.900 -0.412 0.000 1.025 87 Y CA -1.205 56.643 58.100 -0.420 0.000 1.082 87 Y CB 1.037 39.439 38.460 -0.096 0.000 1.264 87 Y HN 0.319 nan 8.280 nan 0.000 0.478 88 Y N 1.937 122.201 120.300 -0.060 0.000 2.433 88 Y HA 0.574 5.125 4.550 0.001 0.000 0.337 88 Y C -0.906 175.164 175.900 0.283 0.000 1.026 88 Y CA -1.189 56.907 58.100 -0.007 0.000 1.037 88 Y CB 2.244 40.431 38.460 -0.455 0.000 1.245 88 Y HN 0.608 nan 8.280 nan 0.000 0.443 89 I N 4.553 125.354 120.570 0.385 0.000 2.555 89 I HA 0.254 4.425 4.170 0.001 0.000 0.275 89 I C -0.874 175.398 176.117 0.258 0.000 1.082 89 I CA -0.697 60.728 61.300 0.208 0.000 1.167 89 I CB 0.702 38.600 38.000 -0.169 0.000 1.312 89 I HN 0.274 nan 8.210 nan 0.000 0.493 90 V N 5.870 126.005 119.914 0.368 0.000 2.446 90 V HA 0.068 4.189 4.120 0.001 0.000 0.276 90 V C 1.213 177.479 176.094 0.286 0.000 1.030 90 V CA 0.090 62.574 62.300 0.308 0.000 1.033 90 V CB 0.659 32.651 31.823 0.283 0.000 0.993 90 V HN 0.626 nan 8.190 nan 0.000 0.477 91 E N 3.460 123.766 120.200 0.176 0.000 2.307 91 E HA 0.139 4.490 4.350 0.001 0.000 0.195 91 E C 0.534 177.184 176.600 0.083 0.000 0.975 91 E CA 0.354 56.855 56.400 0.169 0.000 0.878 91 E CB 0.507 30.286 29.700 0.132 0.000 0.845 91 E HN 0.814 nan 8.360 nan 0.000 0.488 92 N N -0.805 117.902 118.700 0.011 0.000 2.636 92 N HA 0.292 5.032 4.740 0.001 0.000 0.261 92 N C -1.721 173.850 175.510 0.101 0.000 1.195 92 N CA -0.487 52.479 53.050 -0.140 0.000 0.902 92 N CB 1.362 39.924 38.487 0.126 0.000 1.627 92 N HN -0.111 nan 8.380 nan 0.000 0.491 93 F N -0.369 119.569 119.950 -0.020 0.000 2.662 93 F HA 0.778 5.306 4.527 0.001 0.000 0.312 93 F C 0.531 176.500 175.800 0.281 0.000 1.113 93 F CA -0.576 57.582 58.000 0.264 0.000 0.951 93 F CB 0.527 39.663 39.000 0.226 0.000 1.344 93 F HN 0.418 nan 8.300 nan 0.000 0.462 94 G N 0.196 109.348 108.800 0.588 0.000 3.197 94 G HA2 0.273 4.233 3.960 0.001 0.000 0.167 94 G HA3 0.273 4.233 3.960 0.001 0.000 0.167 94 G C 0.833 175.986 174.900 0.421 0.000 1.914 94 G CA 0.503 45.829 45.100 0.377 0.000 0.956 94 G HN 1.026 nan 8.290 nan 0.000 0.480 95 T N -3.383 111.393 114.554 0.371 0.000 3.067 95 T HA 0.140 4.490 4.350 0.001 0.000 0.257 95 T C 0.311 175.257 174.700 0.411 0.000 1.105 95 T CA 0.450 62.750 62.100 0.333 0.000 1.104 95 T CB -0.113 68.896 68.868 0.236 0.000 0.925 95 T HN 0.205 nan 8.240 nan 0.000 0.498 96 Y N 2.328 122.802 120.300 0.289 0.000 2.341 96 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 96 Y C -0.602 175.229 175.900 -0.116 0.000 0.965 96 Y CA -2.358 55.817 58.100 0.126 0.000 1.108 96 Y CB 1.113 39.628 38.460 0.092 0.000 1.180 96 Y HN -0.052 nan 8.280 nan 0.000 0.458 97 N N 8.208 126.344 118.700 -0.940 0.000 2.411 97 N HA 0.167 4.907 4.740 0.001 0.000 0.259 97 N C -1.954 172.609 175.510 -1.579 0.000 1.103 97 N CA -1.979 50.211 53.050 -1.434 0.000 0.954 97 N CB 1.507 39.484 38.487 -0.850 0.000 1.085 97 N HN 0.474 nan 8.380 nan 0.000 0.485 98 P HA -0.102 nan 4.420 nan 0.000 0.228 98 P C 0.765 177.116 177.300 -1.582 0.000 1.151 98 P CA 0.838 63.119 63.100 -1.365 0.000 0.770 98 P CB 0.187 30.857 31.700 -1.717 0.000 0.786 99 S N -2.105 112.725 115.700 -1.449 0.000 2.603 99 S HA 0.022 4.492 4.470 0.001 0.000 0.220 99 S C 0.838 174.803 174.600 -1.059 0.000 0.967 99 S CA -0.121 57.169 58.200 -1.517 0.000 0.920 99 S CB -1.435 60.629 63.200 -1.894 0.000 0.773 99 S HN 0.004 nan 8.310 nan 0.000 0.529 100 T N 2.768 116.806 114.554 -0.861 0.000 2.829 100 T HA 0.456 4.807 4.350 0.001 0.000 0.293 100 T C 1.284 175.776 174.700 -0.347 0.000 0.970 100 T CA 0.819 62.611 62.100 -0.513 0.000 1.168 100 T CB 0.252 68.859 68.868 -0.435 0.000 0.911 100 T HN 0.925 nan 8.240 nan 0.000 0.535 101 G N 2.025 110.679 108.800 -0.244 0.000 2.157 101 G HA2 -0.027 3.934 3.960 0.001 0.000 0.248 101 G HA3 -0.027 3.934 3.960 0.001 0.000 0.248 101 G C 0.165 174.961 174.900 -0.173 0.000 0.979 101 G CA -0.128 44.875 45.100 -0.161 0.000 0.650 101 G HN 1.123 nan 8.290 nan 0.000 0.529 102 A N -0.362 122.306 122.820 -0.253 0.000 2.294 102 A HA 0.856 5.176 4.320 0.001 0.000 0.330 102 A C 0.377 177.973 177.584 0.020 0.000 1.133 102 A CA 0.442 52.375 52.037 -0.174 0.000 0.836 102 A CB 0.967 19.734 19.000 -0.388 0.000 1.190 102 A HN 0.719 nan 8.150 nan 0.000 0.492 103 T N 1.936 116.528 114.554 0.064 0.000 2.733 103 T HA 0.290 4.641 4.350 0.001 0.000 0.294 103 T C 0.081 174.830 174.700 0.081 0.000 0.956 103 T CA -0.296 61.842 62.100 0.064 0.000 0.987 103 T CB 0.423 69.290 68.868 -0.002 0.000 0.920 103 T HN 0.595 nan 8.240 nan 0.000 0.470 104 K N 3.640 124.061 120.400 0.036 0.000 2.379 104 K HA 0.227 4.547 4.320 0.001 0.000 0.284 104 K C 0.428 176.929 176.600 -0.166 0.000 1.044 104 K CA -0.245 55.883 56.287 -0.266 0.000 0.974 104 K CB 0.295 32.628 32.500 -0.278 0.000 0.962 104 K HN 0.577 nan 8.250 nan 0.000 0.474 105 L N 2.709 123.825 121.223 -0.180 0.000 2.537 105 L HA 0.327 4.667 4.340 0.001 0.000 0.224 105 L C 1.075 177.917 176.870 -0.048 0.000 1.065 105 L CA 0.129 54.924 54.840 -0.075 0.000 0.860 105 L CB 0.575 42.618 42.059 -0.026 0.000 1.086 105 L HN 0.935 nan 8.230 nan 0.000 0.482 106 G N -0.340 108.414 108.800 -0.076 0.000 2.335 106 G HA2 0.338 4.298 3.960 0.001 0.000 0.291 106 G HA3 0.338 4.298 3.960 0.001 0.000 0.291 106 G C -1.816 173.074 174.900 -0.016 0.000 1.261 106 G CA -0.591 44.493 45.100 -0.026 0.000 0.871 106 G HN -0.027 nan 8.290 nan 0.000 0.491 107 E N -1.723 118.497 120.200 0.033 0.000 2.367 107 E HA 0.637 4.988 4.350 0.001 0.000 0.273 107 E C -1.629 175.020 176.600 0.082 0.000 0.903 107 E CA -0.932 55.510 56.400 0.070 0.000 0.764 107 E CB 3.365 33.097 29.700 0.053 0.000 1.252 107 E HN 0.660 nan 8.360 nan 0.000 0.446 108 V N 1.179 121.165 119.914 0.119 0.000 2.851 108 V HA 0.401 4.521 4.120 0.001 0.000 0.307 108 V C -1.359 174.795 176.094 0.100 0.000 1.129 108 V CA -0.270 62.061 62.300 0.051 0.000 0.932 108 V CB 2.355 34.147 31.823 -0.053 0.000 1.024 108 V HN 0.731 nan 8.190 nan 0.000 0.426 109 T N 4.867 119.445 114.554 0.039 0.000 2.744 109 T HA 0.625 4.976 4.350 0.001 0.000 0.291 109 T C -0.481 174.223 174.700 0.008 0.000 0.957 109 T CA -0.007 62.139 62.100 0.078 0.000 1.002 109 T CB 1.033 69.928 68.868 0.045 0.000 0.919 109 T HN 0.827 nan 8.240 nan 0.000 0.468 110 S N 2.914 118.674 115.700 0.101 0.000 2.566 110 S HA 0.329 4.799 4.470 0.001 0.000 0.273 110 S C -1.130 173.580 174.600 0.183 0.000 1.157 110 S CA -0.727 57.468 58.200 -0.008 0.000 0.938 110 S CB 0.728 63.693 63.200 -0.391 0.000 1.087 110 S HN 0.821 nan 8.310 nan 0.000 0.474 111 D N 3.088 123.549 120.400 0.102 0.000 2.697 111 D HA -0.170 4.471 4.640 0.001 0.000 0.238 111 D C 0.860 177.253 176.300 0.155 0.000 1.152 111 D CA 1.594 55.675 54.000 0.135 0.000 0.666 111 D CB -1.438 39.471 40.800 0.182 0.000 1.037 111 D HN 1.549 nan 8.370 nan 0.000 0.423 112 G N -0.801 108.066 108.800 0.112 0.000 2.143 112 G HA2 -0.202 3.758 3.960 0.001 0.000 0.248 112 G HA3 -0.202 3.758 3.960 0.001 0.000 0.248 112 G C 0.118 175.073 174.900 0.092 0.000 0.991 112 G CA 0.849 46.003 45.100 0.089 0.000 0.689 112 G HN 1.093 nan 8.290 nan 0.000 0.522 113 S N -2.172 113.605 115.700 0.129 0.000 2.565 113 S HA 0.572 5.043 4.470 0.001 0.000 0.274 113 S C -0.351 174.332 174.600 0.139 0.000 1.144 113 S CA 0.108 58.355 58.200 0.078 0.000 0.849 113 S CB 1.706 64.896 63.200 -0.017 0.000 1.103 113 S HN 1.103 nan 8.310 nan 0.000 0.455 114 V N 3.772 123.733 119.914 0.079 0.000 2.607 114 V HA 0.508 4.628 4.120 0.001 0.000 0.289 114 V C -1.031 175.140 176.094 0.129 0.000 1.053 114 V CA -0.049 62.339 62.300 0.146 0.000 0.996 114 V CB 0.786 32.663 31.823 0.090 0.000 0.995 114 V HN 0.812 nan 8.190 nan 0.000 0.476 115 Y N 1.064 121.451 120.300 0.145 0.000 2.485 115 Y HA 0.463 5.013 4.550 0.000 0.000 0.345 115 Y C 0.093 176.100 175.900 0.178 0.000 0.998 115 Y CA -1.143 57.085 58.100 0.213 0.000 1.059 115 Y CB 1.605 40.246 38.460 0.302 0.000 1.234 115 Y HN 0.556 nan 8.280 nan 0.000 0.461 116 D N 3.329 123.938 120.400 0.349 0.000 2.193 116 D HA 0.390 5.030 4.640 0.001 0.000 0.244 116 D C -0.490 175.887 176.300 0.129 0.000 1.064 116 D CA -0.099 53.989 54.000 0.147 0.000 0.845 116 D CB 1.887 42.777 40.800 0.151 0.000 1.148 116 D HN 0.392 nan 8.370 nan 0.000 0.464 117 I N 2.598 123.127 120.570 -0.067 0.000 2.353 117 I HA 0.255 4.426 4.170 0.001 0.000 0.293 117 I C -0.566 175.361 176.117 -0.316 0.000 0.992 117 I CA -0.482 60.864 61.300 0.077 0.000 1.268 117 I CB 0.519 38.667 38.000 0.247 0.000 1.387 117 I HN 0.220 nan 8.210 nan 0.000 0.478 118 Y N 4.468 124.842 120.300 0.124 0.000 2.609 118 Y HA 0.697 5.247 4.550 0.001 0.000 0.342 118 Y C -0.251 175.575 175.900 -0.124 0.000 1.058 118 Y CA -1.058 57.034 58.100 -0.013 0.000 1.055 118 Y CB 1.822 40.233 38.460 -0.082 0.000 1.292 118 Y HN 0.407 nan 8.280 nan 0.000 0.476 119 R N 0.721 121.198 120.500 -0.038 0.000 2.584 119 R HA 0.682 5.023 4.340 0.001 0.000 0.276 119 R C -1.674 174.583 176.300 -0.072 0.000 1.046 119 R CA -0.486 55.427 56.100 -0.311 0.000 0.906 119 R CB 1.855 31.734 30.300 -0.701 0.000 1.215 119 R HN 0.916 nan 8.270 nan 0.000 0.449 120 T N -0.214 114.361 114.554 0.035 0.000 2.896 120 T HA 0.349 4.699 4.350 0.001 0.000 0.297 120 T C -0.976 173.812 174.700 0.147 0.000 1.108 120 T CA -0.850 61.304 62.100 0.091 0.000 1.004 120 T CB 2.078 71.016 68.868 0.117 0.000 1.159 120 T HN 0.543 nan 8.240 nan 0.000 0.499 121 Q N 0.584 120.420 119.800 0.060 0.000 2.333 121 Q HA 0.470 4.811 4.340 0.001 0.000 0.267 121 Q C -0.960 174.902 176.000 -0.230 0.000 1.012 121 Q CA -0.844 54.888 55.803 -0.118 0.000 0.824 121 Q CB 1.251 29.868 28.738 -0.203 0.000 1.290 121 Q HN 0.600 nan 8.270 nan 0.000 0.449 122 R N 2.730 122.957 120.500 -0.455 0.000 2.239 122 R HA 0.351 4.692 4.340 0.001 0.000 0.332 122 R C -0.969 175.017 176.300 -0.524 0.000 0.988 122 R CA -0.521 55.265 56.100 -0.524 0.000 0.859 122 R CB 1.335 31.142 30.300 -0.822 0.000 1.148 122 R HN 0.357 nan 8.270 nan 0.000 0.482 123 V N 4.375 124.121 119.914 -0.281 0.000 2.406 123 V HA 0.045 4.165 4.120 0.001 0.000 0.272 123 V C 0.562 176.586 176.094 -0.117 0.000 1.043 123 V CA -0.727 61.459 62.300 -0.190 0.000 0.915 123 V CB 0.910 32.658 31.823 -0.125 0.000 0.988 123 V HN 0.866 nan 8.190 nan 0.000 0.466 124 N N 3.489 122.146 118.700 -0.072 0.000 2.714 124 N HA -0.157 4.584 4.740 0.001 0.000 0.253 124 N C -0.132 175.396 175.510 0.030 0.000 1.024 124 N CA 0.733 53.782 53.050 -0.003 0.000 0.726 124 N CB -0.395 38.090 38.487 -0.003 0.000 0.908 124 N HN 0.717 nan 8.380 nan 0.000 0.542 125 Q N -0.138 119.701 119.800 0.065 0.000 2.301 125 Q HA 0.517 4.858 4.340 0.001 0.000 0.267 125 Q C -2.133 174.040 176.000 0.287 0.000 1.035 125 Q CA -1.588 54.305 55.803 0.150 0.000 0.856 125 Q CB 1.521 30.326 28.738 0.110 0.000 1.337 125 Q HN 0.125 nan 8.270 nan 0.000 0.450 126 P HA 0.021 nan 4.420 nan 0.000 0.269 126 P C -0.533 176.835 177.300 0.112 0.000 1.209 126 P CA 0.268 63.433 63.100 0.110 0.000 0.776 126 P CB 0.935 32.656 31.700 0.034 0.000 0.876 127 S N 1.286 116.903 115.700 -0.140 0.000 2.819 127 S HA 0.362 4.832 4.470 0.001 0.000 0.299 127 S C 1.277 175.428 174.600 -0.747 0.000 1.192 127 S CA -0.731 57.113 58.200 -0.593 0.000 0.847 127 S CB 0.205 62.974 63.200 -0.719 0.000 1.224 127 S HN 0.421 nan 8.310 nan 0.000 0.537 128 I N -0.649 119.172 120.570 -1.249 0.000 2.916 128 I HA 0.173 4.344 4.170 0.001 0.000 0.267 128 I C 1.399 177.230 176.117 -0.476 0.000 1.263 128 I CA 1.072 61.869 61.300 -0.839 0.000 1.471 128 I CB -0.739 36.658 38.000 -1.005 0.000 1.089 128 I HN 0.654 nan 8.210 nan 0.000 0.468 129 I N -1.416 118.904 120.570 -0.417 0.000 4.009 129 I HA 0.724 4.895 4.170 0.001 0.000 0.331 129 I C 0.697 176.716 176.117 -0.163 0.000 1.462 129 I CA -0.145 61.012 61.300 -0.238 0.000 1.117 129 I CB 0.075 37.961 38.000 -0.190 0.000 1.091 129 I HN 0.247 nan 8.210 nan 0.000 0.410 130 G N 1.346 110.039 108.800 -0.177 0.000 2.548 130 G HA2 -0.182 3.779 3.960 0.001 0.000 0.208 130 G HA3 -0.182 3.779 3.960 0.001 0.000 0.208 130 G C -0.305 174.570 174.900 -0.042 0.000 1.308 130 G CA -0.382 44.661 45.100 -0.095 0.000 0.924 130 G HN 0.230 nan 8.290 nan 0.000 0.540 131 T N 1.325 115.882 114.554 0.004 0.000 2.829 131 T HA 0.591 4.941 4.350 0.001 0.000 0.293 131 T C 0.696 175.440 174.700 0.074 0.000 0.970 131 T CA 1.547 63.680 62.100 0.055 0.000 1.168 131 T CB 0.450 69.343 68.868 0.042 0.000 0.911 131 T HN 2.017 nan 8.240 nan 0.000 0.535 132 A N 3.246 126.162 122.820 0.159 0.000 2.581 132 A HA 0.750 5.071 4.320 0.001 0.000 0.290 132 A C -0.398 177.329 177.584 0.237 0.000 1.119 132 A CA -0.970 51.176 52.037 0.181 0.000 0.670 132 A CB 1.349 20.456 19.000 0.178 0.000 1.280 132 A HN 0.555 nan 8.150 nan 0.000 0.425 133 T N 1.657 116.297 114.554 0.143 0.000 2.758 133 T HA 0.685 5.036 4.350 0.001 0.000 0.285 133 T C -0.914 173.820 174.700 0.057 0.000 0.981 133 T CA 0.128 62.206 62.100 -0.036 0.000 0.965 133 T CB -0.180 68.631 68.868 -0.095 0.000 0.927 133 T HN 0.947 nan 8.240 nan 0.000 0.448 134 F N 0.407 120.307 119.950 -0.082 0.000 2.686 134 F HA 0.731 5.258 4.527 0.001 0.000 0.311 134 F C -1.582 174.135 175.800 -0.138 0.000 1.128 134 F CA -1.878 56.078 58.000 -0.073 0.000 0.946 134 F CB 0.766 39.820 39.000 0.090 0.000 1.336 134 F HN 0.291 nan 8.300 nan 0.000 0.457 135 Y N 1.045 121.477 120.300 0.220 0.000 2.307 135 Y HA 0.475 5.025 4.550 0.001 0.000 0.324 135 Y C -0.032 175.966 175.900 0.163 0.000 1.238 135 Y CA -0.449 57.711 58.100 0.100 0.000 1.280 135 Y CB 1.284 39.821 38.460 0.129 0.000 1.248 135 Y HN 0.673 nan 8.280 nan 0.000 0.508 136 Q N 2.098 122.028 119.800 0.216 0.000 2.327 136 Q HA 0.337 4.677 4.340 0.001 0.000 0.270 136 Q C -1.993 173.928 176.000 -0.132 0.000 1.022 136 Q CA -0.644 55.194 55.803 0.058 0.000 0.773 136 Q CB 0.887 29.694 28.738 0.115 0.000 1.251 136 Q HN 0.697 nan 8.270 nan 0.000 0.457 137 Y N 2.209 122.312 120.300 -0.329 0.000 2.323 137 Y HA 0.416 4.967 4.550 0.001 0.000 0.331 137 Y C -0.858 174.724 175.900 -0.530 0.000 1.092 137 Y CA -0.008 57.777 58.100 -0.525 0.000 1.150 137 Y CB 1.001 38.832 38.460 -1.048 0.000 1.200 137 Y HN 0.557 nan 8.280 nan 0.000 0.472 138 W N 0.772 122.011 121.300 -0.101 0.000 2.844 138 W HA 0.658 5.318 4.660 0.000 0.000 0.340 138 W C -0.667 176.106 176.519 0.423 0.000 1.093 138 W CA -0.773 56.675 57.345 0.171 0.000 1.212 138 W CB 2.023 31.534 29.460 0.084 0.000 1.422 138 W HN 0.173 nan 8.180 nan 0.000 0.515 139 S N 1.579 117.755 115.700 0.792 0.000 2.620 139 S HA 0.460 4.930 4.470 0.001 0.000 0.244 139 S C -1.389 173.641 174.600 0.717 0.000 1.192 139 S CA -0.536 58.121 58.200 0.761 0.000 1.148 139 S CB 0.374 63.944 63.200 0.616 0.000 1.106 139 S HN 0.207 nan 8.310 nan 0.000 0.474 140 V N 4.906 125.214 119.914 0.657 0.000 2.383 140 V HA 0.463 4.584 4.120 0.001 0.000 0.275 140 V C 0.655 176.941 176.094 0.320 0.000 1.036 140 V CA -0.796 61.786 62.300 0.470 0.000 0.889 140 V CB 1.054 33.058 31.823 0.303 0.000 0.985 140 V HN 0.699 nan 8.190 nan 0.000 0.459 141 R N 3.777 124.319 120.500 0.071 0.000 2.442 141 R HA 0.228 4.568 4.340 0.001 0.000 0.291 141 R C 1.215 177.500 176.300 -0.026 0.000 1.069 141 R CA -0.169 55.641 56.100 -0.484 0.000 1.022 141 R CB 0.501 30.533 30.300 -0.447 0.000 0.976 141 R HN 0.659 nan 8.270 nan 0.000 0.443 142 R N 1.998 122.444 120.500 -0.090 0.000 2.073 142 R HA -0.015 4.326 4.340 0.001 0.000 0.229 142 R C 0.031 176.324 176.300 -0.011 0.000 1.120 142 R CA 0.897 57.010 56.100 0.022 0.000 0.967 142 R CB 0.030 30.331 30.300 0.001 0.000 0.862 142 R HN 0.549 nan 8.270 nan 0.000 0.436 143 N N 1.677 120.364 118.700 -0.022 0.000 2.558 143 N HA 0.071 4.812 4.740 0.001 0.000 0.233 143 N C -0.953 174.618 175.510 0.103 0.000 1.038 143 N CA 0.057 53.099 53.050 -0.012 0.000 0.934 143 N CB 0.421 38.906 38.487 -0.005 0.000 1.175 143 N HN 0.272 nan 8.380 nan 0.000 0.512 144 H N 1.798 120.848 119.070 -0.033 0.000 2.948 144 H HA 0.109 4.666 4.556 0.001 0.000 0.351 144 H C 0.766 176.133 175.328 0.065 0.000 1.079 144 H CA 0.028 56.077 56.048 0.001 0.000 1.407 144 H CB 0.886 30.610 29.762 -0.064 0.000 1.373 144 H HN 0.500 nan 8.280 nan 0.000 0.605 145 R N 0.067 120.721 120.500 0.257 0.000 2.690 145 R HA 0.323 4.664 4.340 0.001 0.000 0.269 145 R C -1.132 175.358 176.300 0.316 0.000 1.037 145 R CA -0.872 55.369 56.100 0.234 0.000 0.877 145 R CB 0.994 31.410 30.300 0.194 0.000 1.255 145 R HN 0.425 nan 8.270 nan 0.000 0.467 146 S N -0.052 115.816 115.700 0.281 0.000 2.603 146 S HA 0.267 4.738 4.470 0.001 0.000 0.232 146 S C -0.504 174.246 174.600 0.250 0.000 1.016 146 S CA -0.239 58.177 58.200 0.361 0.000 0.976 146 S CB 0.646 64.030 63.200 0.307 0.000 0.921 146 S HN 0.539 nan 8.310 nan 0.000 0.516 147 S N 0.368 116.038 115.700 -0.051 0.000 2.536 147 S HA 0.835 5.305 4.470 0.001 0.000 0.271 147 S C -0.016 174.204 174.600 -0.634 0.000 1.134 147 S CA -0.486 57.431 58.200 -0.471 0.000 0.897 147 S CB 2.083 65.169 63.200 -0.190 0.000 1.094 147 S HN 0.557 nan 8.310 nan 0.000 0.473 148 G N 0.950 109.155 108.800 -0.993 0.000 2.344 148 G HA2 0.479 4.439 3.960 0.001 0.000 0.282 148 G HA3 0.479 4.439 3.960 0.001 0.000 0.282 148 G C -1.645 173.054 174.900 -0.335 0.000 1.281 148 G CA -0.246 44.562 45.100 -0.486 0.000 0.877 148 G HN 0.847 nan 8.290 nan 0.000 0.494 149 S N -1.271 114.438 115.700 0.015 0.000 2.571 149 S HA 0.657 5.128 4.470 0.001 0.000 0.284 149 S C -0.992 173.748 174.600 0.234 0.000 1.128 149 S CA -0.461 57.828 58.200 0.148 0.000 0.970 149 S CB 1.607 64.854 63.200 0.078 0.000 1.039 149 S HN 1.173 nan 8.310 nan 0.000 0.485 150 V N 5.169 125.246 119.914 0.271 0.000 2.384 150 V HA 0.450 4.571 4.120 0.001 0.000 0.287 150 V C -0.061 176.075 176.094 0.069 0.000 1.020 150 V CA -0.967 61.450 62.300 0.195 0.000 0.850 150 V CB 1.415 33.349 31.823 0.186 0.000 0.987 150 V HN 0.858 nan 8.190 nan 0.000 0.436 151 N N 3.426 122.131 118.700 0.008 0.000 2.602 151 N HA 0.082 4.822 4.740 0.001 0.000 0.238 151 N C 1.459 176.858 175.510 -0.185 0.000 1.084 151 N CA 0.330 53.330 53.050 -0.084 0.000 0.952 151 N CB 1.293 39.721 38.487 -0.100 0.000 1.244 151 N HN 0.799 nan 8.380 nan 0.000 0.512 152 T N 0.393 114.793 114.554 -0.256 0.000 2.778 152 T HA -0.205 4.145 4.350 0.001 0.000 0.269 152 T C 1.757 175.956 174.700 -0.836 0.000 1.050 152 T CA 1.230 62.954 62.100 -0.627 0.000 1.137 152 T CB -0.307 68.177 68.868 -0.639 0.000 0.860 152 T HN 0.355 nan 8.240 nan 0.000 0.468 153 A N 2.760 125.336 122.820 -0.406 0.000 1.940 153 A HA -0.167 4.154 4.320 0.001 0.000 0.219 153 A C 2.402 179.778 177.584 -0.347 0.000 1.176 153 A CA 1.750 53.629 52.037 -0.263 0.000 0.631 153 A CB -0.828 18.088 19.000 -0.139 0.000 0.814 153 A HN 0.540 nan 8.150 nan 0.000 0.446 154 N N -0.414 118.033 118.700 -0.421 0.000 2.166 154 N HA -0.134 4.606 4.740 0.001 0.000 0.186 154 N C 1.541 176.639 175.510 -0.686 0.000 1.019 154 N CA 1.529 54.282 53.050 -0.494 0.000 0.856 154 N CB -0.551 37.614 38.487 -0.535 0.000 0.993 154 N HN 0.677 nan 8.380 nan 0.000 0.426 155 H N -0.564 118.055 119.070 -0.753 0.000 2.343 155 H HA 0.045 4.601 4.556 0.001 0.000 0.303 155 H C 1.679 176.265 175.328 -1.236 0.000 1.068 155 H CA 0.719 56.099 56.048 -1.114 0.000 1.359 155 H CB -0.396 28.527 29.762 -1.397 0.000 1.402 155 H HN 0.154 nan 8.280 nan 0.000 0.515 156 F N 1.665 121.137 119.950 -0.796 0.000 2.161 156 F HA -0.137 4.391 4.527 0.001 0.000 0.300 156 F C 2.135 177.762 175.800 -0.289 0.000 1.089 156 F CA 0.732 58.415 58.000 -0.529 0.000 1.282 156 F CB -1.090 37.691 39.000 -0.366 0.000 1.010 156 F HN 0.199 nan 8.300 nan 0.000 0.485 157 N N -0.136 118.494 118.700 -0.117 0.000 2.171 157 N HA -0.076 4.665 4.740 0.001 0.000 0.184 157 N C 2.037 177.509 175.510 -0.063 0.000 1.021 157 N CA 0.853 53.855 53.050 -0.080 0.000 0.854 157 N CB -0.264 38.158 38.487 -0.109 0.000 0.994 157 N HN 0.219 nan 8.380 nan 0.000 0.426 158 A N 0.801 123.540 122.820 -0.134 0.000 1.930 158 A HA -0.124 4.196 4.320 0.001 0.000 0.217 158 A C 1.478 179.158 177.584 0.159 0.000 1.175 158 A CA 0.927 52.943 52.037 -0.034 0.000 0.627 158 A CB -0.669 18.274 19.000 -0.096 0.000 0.815 158 A HN 0.386 nan 8.150 nan 0.000 0.443 159 W N -0.306 120.999 121.300 0.008 0.000 2.388 159 W HA 0.037 4.698 4.660 0.002 0.000 0.294 159 W C 2.752 179.226 176.519 -0.076 0.000 1.212 159 W CA 0.523 57.859 57.345 -0.015 0.000 1.271 159 W CB -1.225 28.166 29.460 -0.115 0.000 1.126 159 W HN 0.427 nan 8.180 nan 0.000 0.535 160 A N 0.210 123.118 122.820 0.146 0.000 1.972 160 A HA -0.229 4.092 4.320 0.001 0.000 0.219 160 A C 1.936 179.546 177.584 0.043 0.000 1.169 160 A CA 1.669 53.733 52.037 0.046 0.000 0.635 160 A CB -0.763 18.245 19.000 0.013 0.000 0.810 160 A HN 0.419 nan 8.150 nan 0.000 0.446 161 Q N -0.906 118.928 119.800 0.056 0.000 2.297 161 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 161 Q C 1.415 177.449 176.000 0.057 0.000 0.962 161 Q CA 0.972 56.800 55.803 0.042 0.000 0.879 161 Q CB 0.011 28.769 28.738 0.033 0.000 0.947 161 Q HN 0.582 nan 8.270 nan 0.000 0.462 162 Q N -0.845 119.013 119.800 0.096 0.000 2.360 162 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 162 Q C 0.579 176.628 176.000 0.082 0.000 0.915 162 Q CA 0.737 56.600 55.803 0.100 0.000 0.943 162 Q CB 1.262 30.098 28.738 0.162 0.000 1.064 162 Q HN 0.464 nan 8.270 nan 0.000 0.511 163 G N 1.077 109.913 108.800 0.059 0.000 2.226 163 G HA2 -0.152 3.808 3.960 0.001 0.000 0.176 163 G HA3 -0.152 3.808 3.960 0.001 0.000 0.176 163 G C -0.644 174.266 174.900 0.016 0.000 1.042 163 G CA -0.209 44.910 45.100 0.033 0.000 0.732 163 G HN 0.237 nan 8.290 nan 0.000 0.494 164 L N 1.027 122.228 121.223 -0.036 0.000 2.356 164 L HA 0.834 5.174 4.340 0.001 0.000 0.277 164 L C -0.761 176.033 176.870 -0.126 0.000 0.996 164 L CA -0.213 54.518 54.840 -0.181 0.000 0.822 164 L CB 1.999 43.696 42.059 -0.603 0.000 1.256 164 L HN 0.065 nan 8.230 nan 0.000 0.413 165 T N 6.377 120.865 114.554 -0.109 0.000 2.977 165 T HA 0.429 4.779 4.350 0.001 0.000 0.346 165 T C 0.194 174.830 174.700 -0.106 0.000 1.140 165 T CA -0.337 61.712 62.100 -0.086 0.000 1.040 165 T CB 0.645 69.486 68.868 -0.046 0.000 1.046 165 T HN 0.430 nan 8.240 nan 0.000 0.494 166 L N 2.269 123.398 121.223 -0.157 0.000 2.426 166 L HA 0.486 4.826 4.340 0.001 0.000 0.271 166 L C 1.384 178.170 176.870 -0.141 0.000 1.169 166 L CA -0.027 54.701 54.840 -0.186 0.000 0.836 166 L CB 0.579 42.433 42.059 -0.341 0.000 1.112 166 L HN 0.736 nan 8.230 nan 0.000 0.465 167 G N 1.215 109.950 108.800 -0.108 0.000 3.198 167 G HA2 0.139 4.099 3.960 0.001 0.000 0.203 167 G HA3 0.139 4.099 3.960 0.001 0.000 0.203 167 G C -0.276 174.569 174.900 -0.091 0.000 1.950 167 G CA -0.127 44.924 45.100 -0.082 0.000 0.798 167 G HN 0.476 nan 8.290 nan 0.000 0.720 168 T N 3.186 117.697 114.554 -0.070 0.000 2.737 168 T HA 0.393 4.743 4.350 0.001 0.000 0.296 168 T C 0.248 174.905 174.700 -0.072 0.000 0.922 168 T CA -0.208 61.852 62.100 -0.068 0.000 1.079 168 T CB 0.780 69.615 68.868 -0.056 0.000 0.892 168 T HN 0.045 nan 8.240 nan 0.000 0.514 169 M N 3.609 123.163 119.600 -0.077 0.000 2.217 169 M HA 0.239 4.719 4.480 0.001 0.000 0.352 169 M C 0.555 176.826 176.300 -0.048 0.000 1.376 169 M CA -0.271 54.993 55.300 -0.060 0.000 1.107 169 M CB 0.220 32.785 32.600 -0.058 0.000 1.723 169 M HN 0.655 nan 8.290 nan 0.000 0.461 170 D N 2.176 122.539 120.400 -0.063 0.000 2.350 170 D HA 0.249 4.890 4.640 0.001 0.000 0.272 170 D C -0.613 175.648 176.300 -0.065 0.000 1.204 170 D CA 0.004 53.944 54.000 -0.099 0.000 1.124 170 D CB 0.379 41.072 40.800 -0.178 0.000 1.189 170 D HN 0.482 nan 8.370 nan 0.000 0.556 171 Y N -0.043 120.189 120.300 -0.113 0.000 2.379 171 Y HA 0.369 4.920 4.550 0.001 0.000 0.337 171 Y C -0.403 175.524 175.900 0.045 0.000 1.238 171 Y CA -0.648 57.391 58.100 -0.101 0.000 1.405 171 Y CB 0.283 38.651 38.460 -0.153 0.000 1.310 171 Y HN 0.165 nan 8.280 nan 0.000 0.569 172 Q N 4.825 124.869 119.800 0.406 0.000 2.350 172 Q HA 0.561 4.901 4.340 0.001 0.000 0.255 172 Q C -1.578 174.746 176.000 0.541 0.000 0.951 172 Q CA -0.577 55.461 55.803 0.393 0.000 0.751 172 Q CB 1.185 30.167 28.738 0.407 0.000 1.296 172 Q HN 0.897 nan 8.270 nan 0.000 0.453 173 I N -0.783 120.055 120.570 0.447 0.000 3.145 173 I HA 0.696 4.867 4.170 0.001 0.000 0.313 173 I C -0.991 175.303 176.117 0.295 0.000 1.122 173 I CA -1.333 60.193 61.300 0.376 0.000 0.987 173 I CB 2.185 40.355 38.000 0.283 0.000 1.236 173 I HN 0.163 nan 8.210 nan 0.000 0.453 174 V N 3.106 123.159 119.914 0.231 0.000 2.318 174 V HA 0.698 4.819 4.120 0.001 0.000 0.271 174 V C 0.501 176.703 176.094 0.179 0.000 1.030 174 V CA -0.116 62.298 62.300 0.190 0.000 0.844 174 V CB 0.467 32.422 31.823 0.219 0.000 1.015 174 V HN 0.869 nan 8.190 nan 0.000 0.460 175 A N 4.987 127.898 122.820 0.152 0.000 2.337 175 A HA 0.897 5.218 4.320 0.001 0.000 0.331 175 A C -0.786 176.897 177.584 0.164 0.000 1.137 175 A CA -0.614 51.495 52.037 0.121 0.000 0.807 175 A CB 1.896 20.932 19.000 0.061 0.000 1.250 175 A HN 0.541 nan 8.150 nan 0.000 0.468 176 V N 1.735 121.783 119.914 0.223 0.000 2.357 176 V HA 0.402 4.523 4.120 0.001 0.000 0.284 176 V C -0.058 176.030 176.094 -0.011 0.000 1.018 176 V CA -0.327 62.093 62.300 0.199 0.000 0.841 176 V CB 1.124 33.193 31.823 0.410 0.000 0.991 176 V HN 0.963 nan 8.190 nan 0.000 0.437 177 E N 3.342 123.438 120.200 -0.173 0.000 2.183 177 E HA 0.711 5.062 4.350 0.001 0.000 0.271 177 E C -0.203 175.885 176.600 -0.854 0.000 0.919 177 E CA -0.513 55.577 56.400 -0.516 0.000 0.781 177 E CB 1.982 31.570 29.700 -0.187 0.000 1.140 177 E HN 0.781 nan 8.360 nan 0.000 0.402 178 G N 2.566 110.401 108.800 -1.608 0.000 2.482 178 G HA2 0.395 4.356 3.960 0.001 0.000 0.317 178 G HA3 0.395 4.356 3.960 0.001 0.000 0.317 178 G C -2.016 172.575 174.900 -0.515 0.000 1.241 178 G CA -0.472 43.978 45.100 -1.083 0.000 0.967 178 G HN 0.475 nan 8.290 nan 0.000 0.482 179 Y N 1.834 121.975 120.300 -0.265 0.000 2.488 179 Y HA 0.427 4.977 4.550 0.001 0.000 0.330 179 Y C -0.168 175.829 175.900 0.161 0.000 1.013 179 Y CA -1.835 56.226 58.100 -0.066 0.000 1.304 179 Y CB 0.230 38.666 38.460 -0.039 0.000 1.098 179 Y HN 0.606 nan 8.280 nan 0.000 0.498 180 F N 2.341 122.114 119.950 -0.295 0.000 2.866 180 F HA -0.294 4.234 4.527 0.001 0.000 0.254 180 F C 0.502 176.296 175.800 -0.011 0.000 1.009 180 F CA 1.295 59.145 58.000 -0.249 0.000 0.907 180 F CB -1.540 37.193 39.000 -0.444 0.000 0.859 180 F HN 0.438 nan 8.300 nan 0.000 0.842 181 S N -2.573 113.284 115.700 0.262 0.000 3.144 181 S HA 0.931 5.402 4.470 0.001 0.000 0.325 181 S C -0.208 174.607 174.600 0.358 0.000 1.161 181 S CA -0.296 58.094 58.200 0.317 0.000 0.920 181 S CB 2.600 66.030 63.200 0.383 0.000 1.340 181 S HN 0.139 nan 8.310 nan 0.000 0.681 182 S N -1.466 114.293 115.700 0.098 0.000 2.651 182 S HA 1.008 5.479 4.470 0.001 0.000 0.279 182 S C -0.136 173.852 174.600 -1.020 0.000 1.148 182 S CA -0.165 57.773 58.200 -0.437 0.000 0.837 182 S CB 1.377 64.437 63.200 -0.233 0.000 1.138 182 S HN 1.791 nan 8.310 nan 0.000 0.478 183 G N 0.637 108.526 108.800 -1.518 0.000 2.356 183 G HA2 0.471 4.432 3.960 0.001 0.000 0.288 183 G HA3 0.471 4.432 3.960 0.001 0.000 0.288 183 G C -1.409 172.642 174.900 -1.415 0.000 1.302 183 G CA -0.006 44.217 45.100 -1.462 0.000 0.887 183 G HN 1.524 nan 8.290 nan 0.000 0.521 184 S N -1.519 113.715 115.700 -0.777 0.000 2.565 184 S HA 1.033 5.503 4.470 0.001 0.000 0.269 184 S C -0.560 174.120 174.600 0.133 0.000 1.153 184 S CA 0.372 58.461 58.200 -0.185 0.000 0.835 184 S CB 1.573 64.683 63.200 -0.150 0.000 1.122 184 S HN 2.689 nan 8.310 nan 0.000 0.462 185 A N 0.755 123.730 122.820 0.259 0.000 2.594 185 A HA 0.824 5.145 4.320 0.001 0.000 0.296 185 A C -0.978 176.628 177.584 0.036 0.000 1.061 185 A CA -0.704 51.481 52.037 0.247 0.000 0.689 185 A CB 1.422 20.726 19.000 0.507 0.000 1.280 185 A HN 1.166 nan 8.150 nan 0.000 0.406 186 S N 1.727 117.394 115.700 -0.055 0.000 2.721 186 S HA 0.560 5.030 4.470 0.001 0.000 0.264 186 S C -0.839 173.622 174.600 -0.233 0.000 1.161 186 S CA -0.409 57.670 58.200 -0.201 0.000 1.113 186 S CB 0.399 63.528 63.200 -0.117 0.000 1.079 186 S HN 0.530 nan 8.310 nan 0.000 0.479 187 I N 2.490 122.753 120.570 -0.511 0.000 2.530 187 I HA 0.504 4.675 4.170 0.001 0.000 0.297 187 I C 0.142 176.094 176.117 -0.276 0.000 1.011 187 I CA -0.487 60.614 61.300 -0.333 0.000 1.107 187 I CB 1.910 39.730 38.000 -0.301 0.000 1.285 187 I HN 0.364 nan 8.210 nan 0.000 0.436 188 T N 4.932 119.452 114.554 -0.055 0.000 2.809 188 T HA 0.557 4.908 4.350 0.001 0.000 0.284 188 T C -0.106 174.628 174.700 0.057 0.000 0.992 188 T CA -0.419 61.665 62.100 -0.027 0.000 0.957 188 T CB 1.909 70.760 68.868 -0.029 0.000 0.942 188 T HN 0.232 nan 8.240 nan 0.000 0.439 189 V N 2.898 122.806 119.914 -0.010 0.000 2.612 189 V HA 0.754 4.874 4.120 0.001 0.000 0.301 189 V C 0.176 176.250 176.094 -0.033 0.000 1.046 189 V CA -0.496 61.827 62.300 0.038 0.000 0.946 189 V CB 1.816 33.612 31.823 -0.044 0.000 1.003 189 V HN 0.976 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.861 115.700 0.269 0.000 2.498 190 S HA 0.000 4.471 4.470 0.001 0.000 0.327 190 S CA 0.000 58.439 58.200 0.399 0.000 1.107 190 S CB 0.000 63.358 63.200 0.263 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517