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 1xyo_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 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.058 62.100 -0.070 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 3 I N -0.175 120.416 120.570 0.035 0.000 3.002 3 I HA 0.716 4.886 4.170 0.001 0.000 0.310 3 I C -0.272 175.962 176.117 0.195 0.000 1.087 3 I CA -1.267 60.090 61.300 0.094 0.000 1.017 3 I CB 1.835 39.890 38.000 0.092 0.000 1.226 3 I HN 0.419 nan 8.210 nan 0.000 0.443 4 Q N 1.714 121.610 119.800 0.159 0.000 2.249 4 Q HA 0.423 4.763 4.340 0.001 0.000 0.226 4 Q C -2.351 173.733 176.000 0.141 0.000 0.983 4 Q CA -1.575 54.316 55.803 0.145 0.000 0.930 4 Q CB 0.525 29.290 28.738 0.045 0.000 1.193 4 Q HN 0.443 nan 8.270 nan 0.000 0.508 5 P HA 0.018 nan 4.420 nan 0.000 0.264 5 P C -0.584 176.666 177.300 -0.083 0.000 1.179 5 P CA 0.551 63.451 63.100 -0.334 0.000 0.763 5 P CB 0.406 31.797 31.700 -0.515 0.000 0.806 6 G N 0.532 109.309 108.800 -0.039 0.000 2.315 6 G HA2 0.519 4.480 3.960 0.001 0.000 0.294 6 G HA3 0.519 4.480 3.960 0.001 0.000 0.294 6 G C -1.300 173.550 174.900 -0.084 0.000 1.300 6 G CA -0.201 44.893 45.100 -0.009 0.000 0.843 6 G HN 0.639 nan 8.290 nan 0.000 0.527 7 T N -2.958 111.445 114.554 -0.252 0.000 2.887 7 T HA 1.028 5.379 4.350 0.001 0.000 0.292 7 T C 0.363 174.501 174.700 -0.936 0.000 1.087 7 T CA 0.331 61.985 62.100 -0.743 0.000 1.009 7 T CB 1.903 70.472 68.868 -0.499 0.000 1.203 7 T HN 2.628 nan 8.240 nan 0.000 0.518 8 G N -0.302 107.583 108.800 -1.525 0.000 2.351 8 G HA2 0.410 4.371 3.960 0.001 0.000 0.279 8 G HA3 0.410 4.371 3.960 0.001 0.000 0.279 8 G C -2.443 171.846 174.900 -1.018 0.000 1.297 8 G CA -0.968 43.574 45.100 -0.930 0.000 0.886 8 G HN 0.785 nan 8.290 nan 0.000 0.493 9 Y N 0.815 121.087 120.300 -0.047 0.000 2.409 9 Y HA 0.709 5.259 4.550 0.000 0.000 0.343 9 Y C 0.290 176.364 175.900 0.290 0.000 0.973 9 Y CA -0.867 57.319 58.100 0.142 0.000 1.064 9 Y CB 2.431 40.965 38.460 0.123 0.000 1.207 9 Y HN 0.571 nan 8.280 nan 0.000 0.452 10 N N 2.909 121.881 118.700 0.454 0.000 2.454 10 N HA 0.152 4.893 4.740 0.001 0.000 0.291 10 N C -1.095 174.567 175.510 0.254 0.000 1.079 10 N CA -0.264 52.965 53.050 0.298 0.000 0.893 10 N CB 0.796 39.383 38.487 0.167 0.000 1.512 10 N HN 0.841 nan 8.380 nan 0.000 0.497 11 N N 2.586 121.398 118.700 0.185 0.000 2.708 11 N HA -0.203 4.537 4.740 0.001 0.000 0.249 11 N C 0.834 176.456 175.510 0.187 0.000 1.097 11 N CA 1.721 54.874 53.050 0.171 0.000 0.710 11 N CB -1.365 37.221 38.487 0.165 0.000 1.032 11 N HN 1.034 nan 8.380 nan 0.000 0.551 12 G N -2.591 106.271 108.800 0.103 0.000 2.218 12 G HA2 -0.292 3.668 3.960 0.001 0.000 0.216 12 G HA3 -0.292 3.668 3.960 0.001 0.000 0.216 12 G C -0.346 174.340 174.900 -0.356 0.000 0.994 12 G CA 0.180 45.201 45.100 -0.133 0.000 0.637 12 G HN 0.391 nan 8.290 nan 0.000 0.505 13 Y N -0.348 120.028 120.300 0.127 0.000 2.446 13 Y HA 0.670 5.221 4.550 0.000 0.000 0.345 13 Y C 0.217 176.248 175.900 0.218 0.000 0.984 13 Y CA -1.462 56.677 58.100 0.066 0.000 1.058 13 Y CB 1.298 39.701 38.460 -0.095 0.000 1.220 13 Y HN 0.167 nan 8.280 nan 0.000 0.455 14 F N 4.661 124.706 119.950 0.159 0.000 2.459 14 F HA 0.349 4.876 4.527 0.000 0.000 0.346 14 F C -0.715 175.041 175.800 -0.074 0.000 1.128 14 F CA -0.688 57.207 58.000 -0.175 0.000 1.268 14 F CB 0.169 39.027 39.000 -0.237 0.000 1.161 14 F HN 0.412 nan 8.300 nan 0.000 0.583 15 Y N 1.857 121.477 120.300 -1.133 0.000 2.553 15 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 15 Y C -1.254 173.930 175.900 -1.193 0.000 1.019 15 Y CA -1.485 56.120 58.100 -0.824 0.000 1.032 15 Y CB 1.349 39.599 38.460 -0.351 0.000 1.284 15 Y HN 0.579 nan 8.280 nan 0.000 0.466 16 S N 2.555 117.899 115.700 -0.593 0.000 2.619 16 S HA 0.567 5.038 4.470 0.001 0.000 0.280 16 S C -2.503 171.954 174.600 -0.238 0.000 1.150 16 S CA -0.445 57.455 58.200 -0.500 0.000 0.978 16 S CB 0.837 63.713 63.200 -0.540 0.000 1.041 16 S HN 0.803 nan 8.310 nan 0.000 0.485 17 Y N 4.729 124.829 120.300 -0.333 0.000 2.354 17 Y HA 0.691 5.241 4.550 0.001 0.000 0.330 17 Y C -1.699 174.153 175.900 -0.081 0.000 1.011 17 Y CA -1.423 56.437 58.100 -0.401 0.000 1.099 17 Y CB 1.076 39.018 38.460 -0.863 0.000 1.179 17 Y HN 0.846 nan 8.280 nan 0.000 0.442 18 W N 8.773 129.791 121.300 -0.470 0.000 3.022 18 W HA 0.611 5.272 4.660 0.000 0.000 0.335 18 W C -1.899 174.402 176.519 -0.364 0.000 1.133 18 W CA -0.579 56.507 57.345 -0.432 0.000 1.219 18 W CB 1.416 30.786 29.460 -0.150 0.000 1.409 18 W HN 0.707 nan 8.180 nan 0.000 0.507 19 N N 1.780 119.577 118.700 -1.505 0.000 2.416 19 N HA 0.261 5.001 4.740 0.001 0.000 0.276 19 N C -0.355 174.189 175.510 -1.611 0.000 1.261 19 N CA -0.583 51.671 53.050 -1.327 0.000 0.790 19 N CB 1.467 39.601 38.487 -0.589 0.000 1.554 19 N HN 0.377 nan 8.380 nan 0.000 0.481 20 D N -1.065 118.701 120.400 -1.057 0.000 2.352 20 D HA 0.165 4.806 4.640 0.001 0.000 0.232 20 D C 1.166 177.325 176.300 -0.236 0.000 1.055 20 D CA 0.555 54.258 54.000 -0.496 0.000 0.891 20 D CB -0.724 39.993 40.800 -0.138 0.000 0.897 20 D HN 1.055 nan 8.370 nan 0.000 0.529 21 G N 0.289 108.922 108.800 -0.279 0.000 2.199 21 G HA2 -0.417 3.543 3.960 0.001 0.000 0.254 21 G HA3 -0.417 3.543 3.960 0.001 0.000 0.254 21 G C 1.009 175.863 174.900 -0.078 0.000 0.982 21 G CA 0.457 45.465 45.100 -0.154 0.000 0.632 21 G HN 0.551 nan 8.290 nan 0.000 0.529 22 H N 1.534 120.517 119.070 -0.144 0.000 2.352 22 H HA 0.191 4.748 4.556 0.001 0.000 0.299 22 H C 1.612 176.894 175.328 -0.077 0.000 1.097 22 H CA 3.238 59.229 56.048 -0.095 0.000 1.311 22 H CB -0.157 29.516 29.762 -0.148 0.000 1.377 22 H HN 1.819 nan 8.280 nan 0.000 0.504 23 G N -2.375 106.426 108.800 0.001 0.000 2.619 23 G HA2 0.173 4.133 3.960 0.001 0.000 0.686 23 G HA3 0.173 4.133 3.960 0.001 0.000 0.686 23 G C 0.575 175.543 174.900 0.113 0.000 1.256 23 G CA 0.249 45.337 45.100 -0.021 0.000 0.826 23 G HN 1.078 nan 8.290 nan 0.000 0.619 24 G N -2.369 106.465 108.800 0.057 0.000 2.131 24 G HA2 0.214 4.174 3.960 0.001 0.000 0.223 24 G HA3 0.214 4.174 3.960 0.001 0.000 0.223 24 G C 0.198 175.141 174.900 0.071 0.000 0.990 24 G CA 0.815 45.969 45.100 0.090 0.000 0.671 24 G HN 2.035 nan 8.290 nan 0.000 0.521 25 V N -0.022 119.885 119.914 -0.011 0.000 2.709 25 V HA 0.819 4.939 4.120 0.001 0.000 0.308 25 V C -0.091 175.954 176.094 -0.082 0.000 1.062 25 V CA -0.470 61.753 62.300 -0.129 0.000 0.901 25 V CB 2.187 33.763 31.823 -0.411 0.000 1.003 25 V HN 0.284 nan 8.190 nan 0.000 0.425 26 T N 3.904 118.399 114.554 -0.099 0.000 2.847 26 T HA 0.464 4.814 4.350 0.001 0.000 0.291 26 T C -1.317 173.285 174.700 -0.164 0.000 0.998 26 T CA -0.287 61.759 62.100 -0.090 0.000 0.967 26 T CB 0.751 69.587 68.868 -0.054 0.000 0.954 26 T HN 0.600 nan 8.240 nan 0.000 0.441 27 Y N 2.754 122.793 120.300 -0.436 0.000 2.331 27 Y HA 0.588 5.138 4.550 0.000 0.000 0.338 27 Y C -0.347 175.343 175.900 -0.350 0.000 0.992 27 Y CA -0.381 57.376 58.100 -0.572 0.000 1.121 27 Y CB 1.260 38.853 38.460 -1.444 0.000 1.184 27 Y HN 0.521 nan 8.280 nan 0.000 0.469 28 T N 6.171 120.263 114.554 -0.770 0.000 2.841 28 T HA 0.264 4.614 4.350 0.001 0.000 0.285 28 T C -0.981 173.352 174.700 -0.610 0.000 0.991 28 T CA -0.959 60.838 62.100 -0.505 0.000 0.966 28 T CB 0.568 69.266 68.868 -0.283 0.000 0.962 28 T HN 0.517 nan 8.240 nan 0.000 0.438 29 N N 1.840 120.294 118.700 -0.409 0.000 2.488 29 N HA 0.509 5.249 4.740 0.001 0.000 0.274 29 N C 0.362 175.769 175.510 -0.172 0.000 1.111 29 N CA 0.096 52.973 53.050 -0.289 0.000 0.974 29 N CB 1.650 39.970 38.487 -0.279 0.000 1.089 29 N HN 0.840 nan 8.380 nan 0.000 0.465 30 G N 1.607 110.339 108.800 -0.113 0.000 2.887 30 G HA2 0.499 4.460 3.960 0.001 0.000 0.277 30 G HA3 0.499 4.460 3.960 0.001 0.000 0.277 30 G C -2.691 172.193 174.900 -0.028 0.000 1.346 30 G CA -1.115 43.939 45.100 -0.076 0.000 1.058 30 G HN 0.315 nan 8.290 nan 0.000 0.535 31 P HA 0.185 nan 4.420 nan 0.000 0.266 31 P C 1.076 178.397 177.300 0.036 0.000 1.195 31 P CA 1.291 64.400 63.100 0.016 0.000 0.768 31 P CB 0.764 32.469 31.700 0.008 0.000 0.838 32 G N 3.369 112.225 108.800 0.093 0.000 2.651 32 G HA2 -0.294 3.666 3.960 0.001 0.000 0.315 32 G HA3 -0.294 3.666 3.960 0.001 0.000 0.315 32 G C 0.927 175.874 174.900 0.079 0.000 1.258 32 G CA 0.345 45.542 45.100 0.161 0.000 1.002 32 G HN 0.763 nan 8.290 nan 0.000 0.551 33 G N 0.418 109.083 108.800 -0.225 0.000 3.314 33 G HA2 0.419 4.380 3.960 0.001 0.000 0.238 33 G HA3 0.419 4.380 3.960 0.001 0.000 0.238 33 G C 0.598 175.368 174.900 -0.216 0.000 1.184 33 G CA 1.105 45.810 45.100 -0.660 0.000 0.806 33 G HN 0.771 nan 8.290 nan 0.000 0.536 34 Q N 0.342 120.091 119.800 -0.085 0.000 2.235 34 Q HA 0.578 4.919 4.340 0.001 0.000 0.250 34 Q C -1.059 174.952 176.000 0.018 0.000 0.909 34 Q CA -0.838 54.927 55.803 -0.063 0.000 0.910 34 Q CB 0.969 29.654 28.738 -0.088 0.000 1.223 34 Q HN 0.245 nan 8.270 nan 0.000 0.432 35 F N -0.666 119.201 119.950 -0.138 0.000 2.631 35 F HA 0.707 5.234 4.527 0.001 0.000 0.308 35 F C -1.450 174.219 175.800 -0.218 0.000 1.097 35 F CA -0.851 56.993 58.000 -0.260 0.000 0.952 35 F CB 1.685 40.543 39.000 -0.238 0.000 1.307 35 F HN 0.275 nan 8.300 nan 0.000 0.450 36 S N 1.512 117.072 115.700 -0.234 0.000 2.526 36 S HA 0.832 5.302 4.470 0.001 0.000 0.293 36 S C -1.335 173.196 174.600 -0.116 0.000 1.092 36 S CA -0.739 57.351 58.200 -0.184 0.000 0.980 36 S CB 2.070 65.172 63.200 -0.164 0.000 1.048 36 S HN 0.633 nan 8.310 nan 0.000 0.483 37 V N 3.057 123.019 119.914 0.079 0.000 2.577 37 V HA 0.592 4.713 4.120 0.001 0.000 0.303 37 V C -0.725 175.553 176.094 0.306 0.000 1.042 37 V CA -0.835 61.567 62.300 0.171 0.000 0.872 37 V CB 1.798 33.824 31.823 0.339 0.000 0.998 37 V HN 0.850 nan 8.190 nan 0.000 0.423 38 N N 3.921 122.742 118.700 0.203 0.000 2.399 38 N HA 0.672 5.413 4.740 0.001 0.000 0.284 38 N C -1.234 174.420 175.510 0.241 0.000 1.025 38 N CA -0.624 52.530 53.050 0.174 0.000 0.885 38 N CB 1.757 40.256 38.487 0.020 0.000 1.339 38 N HN 0.781 nan 8.380 nan 0.000 0.487 39 W N 2.077 123.338 121.300 -0.064 0.000 3.033 39 W HA 0.743 5.403 4.660 0.000 0.000 0.336 39 W C -1.351 175.165 176.519 -0.004 0.000 1.173 39 W CA -1.083 56.219 57.345 -0.071 0.000 1.185 39 W CB 1.296 30.693 29.460 -0.106 0.000 1.425 39 W HN 0.417 nan 8.180 nan 0.000 0.536 40 S N 3.172 118.957 115.700 0.142 0.000 2.750 40 S HA 0.263 4.733 4.470 0.001 0.000 0.276 40 S C -0.507 174.168 174.600 0.125 0.000 1.165 40 S CA -0.612 57.615 58.200 0.046 0.000 1.047 40 S CB -0.092 63.111 63.200 0.005 0.000 1.056 40 S HN 0.718 nan 8.310 nan 0.000 0.481 41 N N 2.174 120.956 118.700 0.136 0.000 2.705 41 N HA -0.149 4.591 4.740 0.001 0.000 0.255 41 N C 0.221 175.839 175.510 0.180 0.000 1.008 41 N CA 1.345 54.489 53.050 0.156 0.000 0.742 41 N CB -1.612 36.959 38.487 0.140 0.000 0.906 41 N HN 0.882 nan 8.380 nan 0.000 0.541 42 S N -1.569 114.226 115.700 0.159 0.000 2.625 42 S HA 0.719 5.190 4.470 0.001 0.000 0.262 42 S C 1.175 175.381 174.600 -0.656 0.000 1.223 42 S CA 0.079 58.297 58.200 0.029 0.000 0.993 42 S CB 1.638 64.969 63.200 0.217 0.000 1.051 42 S HN 0.382 nan 8.310 nan 0.000 0.562 43 G N -0.139 108.193 108.800 -0.780 0.000 3.271 43 G HA2 0.317 4.277 3.960 0.001 0.000 0.174 43 G HA3 0.317 4.277 3.960 0.001 0.000 0.174 43 G C -0.706 173.487 174.900 -1.177 0.000 1.385 43 G CA -0.826 43.302 45.100 -1.620 0.000 0.979 43 G HN 0.864 nan 8.290 nan 0.000 0.610 44 N N -0.441 117.835 118.700 -0.706 0.000 2.419 44 N HA 0.540 5.281 4.740 0.001 0.000 0.277 44 N C -1.391 174.096 175.510 -0.039 0.000 1.006 44 N CA -0.548 52.380 53.050 -0.203 0.000 0.923 44 N CB 1.127 39.733 38.487 0.198 0.000 1.140 44 N HN 0.352 nan 8.380 nan 0.000 0.488 45 F N 1.020 120.931 119.950 -0.066 0.000 2.668 45 F HA 0.719 5.246 4.527 0.000 0.000 0.309 45 F C -1.929 173.919 175.800 0.080 0.000 1.117 45 F CA -0.841 57.137 58.000 -0.036 0.000 0.951 45 F CB 1.008 39.928 39.000 -0.133 0.000 1.323 45 F HN 0.009 nan 8.300 nan 0.000 0.451 46 V N 1.204 121.337 119.914 0.364 0.000 2.711 46 V HA 0.890 5.010 4.120 0.001 0.000 0.304 46 V C -0.377 175.891 176.094 0.290 0.000 1.097 46 V CA -0.265 62.131 62.300 0.160 0.000 0.906 46 V CB 1.511 33.367 31.823 0.055 0.000 1.015 46 V HN 1.358 nan 8.190 nan 0.000 0.427 47 G N 1.600 110.519 108.800 0.198 0.000 2.733 47 G HA2 0.871 4.832 3.960 0.001 0.000 0.297 47 G HA3 0.871 4.832 3.960 0.001 0.000 0.297 47 G C -0.575 174.194 174.900 -0.218 0.000 1.422 47 G CA 0.069 45.179 45.100 0.017 0.000 0.942 47 G HN 1.302 nan 8.290 nan 0.000 0.510 48 G N -0.269 108.244 108.800 -0.477 0.000 2.342 48 G HA2 0.585 4.546 3.960 0.001 0.000 0.297 48 G HA3 0.585 4.546 3.960 0.001 0.000 0.297 48 G C -1.761 172.822 174.900 -0.529 0.000 1.313 48 G CA -0.810 43.677 45.100 -1.021 0.000 0.830 48 G HN 0.607 nan 8.290 nan 0.000 0.506 49 K N -0.895 119.302 120.400 -0.339 0.000 2.385 49 K HA 0.791 5.112 4.320 0.001 0.000 0.248 49 K C 0.159 176.765 176.600 0.010 0.000 0.955 49 K CA -0.073 56.182 56.287 -0.053 0.000 0.816 49 K CB 2.362 34.884 32.500 0.038 0.000 1.250 49 K HN 1.172 nan 8.250 nan 0.000 0.434 50 G N 0.767 109.562 108.800 -0.008 0.000 2.623 50 G HA2 0.203 4.163 3.960 0.001 0.000 0.085 50 G HA3 0.203 4.163 3.960 0.001 0.000 0.085 50 G C -1.763 173.012 174.900 -0.208 0.000 1.116 50 G CA -0.653 44.354 45.100 -0.156 0.000 1.200 50 G HN 0.475 nan 8.290 nan 0.000 0.556 51 W N 0.030 121.578 121.300 0.413 0.000 2.950 51 W HA 0.712 5.373 4.660 0.001 0.000 0.340 51 W C -0.827 175.759 176.519 0.112 0.000 1.139 51 W CA -0.441 57.093 57.345 0.314 0.000 1.188 51 W CB 2.208 31.807 29.460 0.232 0.000 1.426 51 W HN 0.555 nan 8.180 nan 0.000 0.531 52 Q N 3.010 122.937 119.800 0.211 0.000 2.483 52 Q HA 0.320 4.661 4.340 0.001 0.000 0.245 52 Q C -2.606 173.434 176.000 0.066 0.000 0.902 52 Q CA -1.217 54.483 55.803 -0.172 0.000 0.767 52 Q CB 1.773 29.851 28.738 -1.099 0.000 1.341 52 Q HN 0.087 nan 8.270 nan 0.000 0.453 53 P HA 0.517 nan 4.420 nan 0.000 0.278 53 P C -0.079 177.296 177.300 0.126 0.000 1.258 53 P CA -0.329 62.794 63.100 0.040 0.000 0.811 53 P CB 1.326 33.030 31.700 0.006 0.000 1.063 54 G N -0.072 108.799 108.800 0.119 0.000 2.532 54 G HA2 0.607 4.567 3.960 0.001 0.000 0.291 54 G HA3 0.607 4.567 3.960 0.001 0.000 0.291 54 G C -0.401 174.524 174.900 0.042 0.000 1.349 54 G CA -0.293 44.890 45.100 0.138 0.000 1.038 54 G HN 0.770 nan 8.290 nan 0.000 0.518 55 T N -3.441 111.126 114.554 0.020 0.000 2.864 55 T HA 0.474 4.824 4.350 0.001 0.000 0.289 55 T C 0.416 175.156 174.700 0.067 0.000 1.082 55 T CA -0.835 61.263 62.100 -0.003 0.000 1.009 55 T CB 2.115 70.953 68.868 -0.049 0.000 1.234 55 T HN 0.320 nan 8.240 nan 0.000 0.526 56 K N 0.596 121.023 120.400 0.045 0.000 2.404 56 K HA 0.169 4.489 4.320 0.001 0.000 0.194 56 K C 0.596 177.321 176.600 0.207 0.000 1.023 56 K CA 0.186 56.574 56.287 0.168 0.000 1.094 56 K CB 0.021 32.525 32.500 0.007 0.000 0.841 56 K HN 0.641 nan 8.250 nan 0.000 0.523 57 N N 0.337 119.070 118.700 0.056 0.000 2.307 57 N HA -0.000 4.740 4.740 0.001 0.000 0.248 57 N C -0.714 174.754 175.510 -0.070 0.000 1.322 57 N CA -0.389 52.646 53.050 -0.025 0.000 0.861 57 N CB 0.169 38.635 38.487 -0.034 0.000 1.303 57 N HN -0.114 nan 8.380 nan 0.000 0.498 58 K N 0.788 121.141 120.400 -0.078 0.000 2.350 58 K HA 0.265 4.585 4.320 0.001 0.000 0.279 58 K C -0.806 175.722 176.600 -0.121 0.000 1.027 58 K CA -0.274 55.922 56.287 -0.152 0.000 0.969 58 K CB 0.842 33.193 32.500 -0.249 0.000 0.954 58 K HN -0.092 nan 8.250 nan 0.000 0.474 59 V N 6.731 126.585 119.914 -0.101 0.000 2.347 59 V HA 0.304 4.425 4.120 0.001 0.000 0.280 59 V C 0.009 176.114 176.094 0.020 0.000 1.021 59 V CA -0.643 61.638 62.300 -0.031 0.000 0.847 59 V CB 0.938 32.753 31.823 -0.013 0.000 0.990 59 V HN 0.651 nan 8.190 nan 0.000 0.444 60 I N 5.421 126.053 120.570 0.103 0.000 2.359 60 I HA 0.447 4.618 4.170 0.001 0.000 0.294 60 I C -0.073 176.245 176.117 0.335 0.000 0.987 60 I CA -0.395 61.059 61.300 0.257 0.000 1.225 60 I CB 1.345 39.544 38.000 0.332 0.000 1.366 60 I HN 0.552 nan 8.210 nan 0.000 0.466 61 N N 6.837 125.753 118.700 0.361 0.000 2.361 61 N HA 0.626 5.366 4.740 0.001 0.000 0.302 61 N C -1.144 174.585 175.510 0.366 0.000 1.074 61 N CA -0.338 52.875 53.050 0.271 0.000 0.850 61 N CB 2.541 41.126 38.487 0.164 0.000 1.228 61 N HN 0.427 nan 8.380 nan 0.000 0.491 62 F N -1.142 118.885 119.950 0.129 0.000 2.619 62 F HA 0.734 5.262 4.527 0.002 0.000 0.308 62 F C -0.647 175.195 175.800 0.069 0.000 1.097 62 F CA -1.011 57.051 58.000 0.103 0.000 0.953 62 F CB 1.284 40.362 39.000 0.129 0.000 1.287 62 F HN 0.414 nan 8.300 nan 0.000 0.446 63 S N 0.727 116.471 115.700 0.073 0.000 2.588 63 S HA 1.008 5.479 4.470 0.001 0.000 0.269 63 S C -0.600 174.030 174.600 0.050 0.000 1.157 63 S CA -0.286 57.904 58.200 -0.016 0.000 0.824 63 S CB 1.292 64.458 63.200 -0.057 0.000 1.126 63 S HN 2.588 nan 8.310 nan 0.000 0.464 64 G N 0.689 109.515 108.800 0.043 0.000 2.320 64 G HA2 0.416 4.376 3.960 0.001 0.000 0.274 64 G HA3 0.416 4.376 3.960 0.001 0.000 0.274 64 G C -0.902 174.043 174.900 0.075 0.000 1.324 64 G CA -0.182 44.938 45.100 0.033 0.000 0.957 64 G HN 2.021 nan 8.290 nan 0.000 0.481 65 S N -1.101 114.641 115.700 0.071 0.000 2.472 65 S HA 0.707 5.177 4.470 0.001 0.000 0.303 65 S C -1.179 173.545 174.600 0.205 0.000 1.099 65 S CA -0.609 57.655 58.200 0.107 0.000 1.077 65 S CB 2.078 65.306 63.200 0.047 0.000 1.031 65 S HN 1.740 nan 8.310 nan 0.000 0.487 66 Y N 2.370 122.720 120.300 0.084 0.000 2.349 66 Y HA 0.488 5.038 4.550 0.000 0.000 0.324 66 Y C -1.436 174.529 175.900 0.107 0.000 1.005 66 Y CA -1.309 56.869 58.100 0.130 0.000 1.240 66 Y CB 1.023 39.585 38.460 0.169 0.000 1.117 66 Y HN 0.860 nan 8.280 nan 0.000 0.463 67 N N 8.102 126.646 118.700 -0.260 0.000 2.904 67 N HA 0.296 5.036 4.740 0.001 0.000 0.257 67 N C -3.040 172.227 175.510 -0.405 0.000 1.363 67 N CA -1.407 51.463 53.050 -0.301 0.000 0.856 67 N CB 1.124 39.509 38.487 -0.170 0.000 1.166 67 N HN 0.332 nan 8.380 nan 0.000 0.499 68 P HA 0.128 nan 4.420 nan 0.000 0.279 68 P C -0.786 176.417 177.300 -0.161 0.000 1.239 68 P CA -0.292 62.654 63.100 -0.256 0.000 0.789 68 P CB 1.084 32.708 31.700 -0.127 0.000 0.933 69 N N 1.416 120.030 118.700 -0.142 0.000 2.904 69 N HA 0.441 5.181 4.740 0.001 0.000 0.257 69 N C 0.194 175.727 175.510 0.037 0.000 1.363 69 N CA 0.102 53.102 53.050 -0.083 0.000 0.856 69 N CB -0.202 38.187 38.487 -0.162 0.000 1.166 69 N HN 0.794 nan 8.380 nan 0.000 0.499 70 G N 1.582 110.447 108.800 0.109 0.000 2.341 70 G HA2 -0.189 3.771 3.960 0.001 0.000 0.196 70 G HA3 -0.189 3.771 3.960 0.001 0.000 0.196 70 G C -0.918 174.144 174.900 0.270 0.000 1.231 70 G CA -0.979 44.228 45.100 0.178 0.000 1.155 70 G HN 0.564 nan 8.290 nan 0.000 0.529 71 N N 0.755 119.636 118.700 0.303 0.000 2.427 71 N HA 0.444 5.185 4.740 0.001 0.000 0.269 71 N C -0.191 175.545 175.510 0.377 0.000 1.235 71 N CA 1.017 54.281 53.050 0.357 0.000 0.934 71 N CB 0.240 38.943 38.487 0.360 0.000 1.121 71 N HN 0.935 nan 8.380 nan 0.000 0.480 72 S N 2.995 118.930 115.700 0.392 0.000 2.597 72 S HA 0.415 4.885 4.470 0.001 0.000 0.274 72 S C -1.998 172.877 174.600 0.458 0.000 1.132 72 S CA -0.779 57.612 58.200 0.318 0.000 0.835 72 S CB 0.496 64.000 63.200 0.507 0.000 1.092 72 S HN 0.543 nan 8.310 nan 0.000 0.457 73 Y N 0.875 121.362 120.300 0.312 0.000 2.597 73 Y HA 0.859 5.409 4.550 0.000 0.000 0.340 73 Y C -1.635 174.310 175.900 0.074 0.000 1.097 73 Y CA -1.406 56.856 58.100 0.270 0.000 1.037 73 Y CB 0.911 39.491 38.460 0.199 0.000 1.305 73 Y HN 0.631 nan 8.280 nan 0.000 0.463 74 L N 3.584 124.857 121.223 0.083 0.000 2.325 74 L HA 0.874 5.215 4.340 0.001 0.000 0.281 74 L C -0.710 176.194 176.870 0.056 0.000 1.004 74 L CA -0.165 54.570 54.840 -0.175 0.000 0.823 74 L CB 1.264 42.895 42.059 -0.713 0.000 1.236 74 L HN 1.013 nan 8.230 nan 0.000 0.415 75 S N 3.168 118.945 115.700 0.128 0.000 2.588 75 S HA 0.688 5.159 4.470 0.001 0.000 0.269 75 S C -1.070 173.614 174.600 0.140 0.000 1.157 75 S CA -0.898 57.402 58.200 0.166 0.000 0.824 75 S CB 1.191 64.615 63.200 0.373 0.000 1.126 75 S HN 0.378 nan 8.310 nan 0.000 0.464 76 V N 2.752 122.746 119.914 0.132 0.000 2.530 76 V HA 0.492 4.612 4.120 0.001 0.000 0.282 76 V C -0.807 175.413 176.094 0.209 0.000 1.048 76 V CA -0.077 62.328 62.300 0.175 0.000 0.997 76 V CB 0.401 32.326 31.823 0.169 0.000 0.987 76 V HN 0.842 nan 8.190 nan 0.000 0.477 77 Y N 3.820 124.100 120.300 -0.033 0.000 2.457 77 Y HA 0.810 5.360 4.550 0.000 0.000 0.343 77 Y C -0.009 175.608 175.900 -0.472 0.000 0.994 77 Y CA -0.320 57.558 58.100 -0.369 0.000 1.031 77 Y CB 2.018 40.364 38.460 -0.190 0.000 1.246 77 Y HN 0.772 nan 8.280 nan 0.000 0.449 78 G N 2.463 110.228 108.800 -1.725 0.000 2.548 78 G HA2 0.472 4.432 3.960 0.001 0.000 0.301 78 G HA3 0.472 4.432 3.960 0.001 0.000 0.301 78 G C -2.486 171.431 174.900 -1.638 0.000 1.349 78 G CA -0.892 43.298 45.100 -1.518 0.000 0.792 78 G HN 0.582 nan 8.290 nan 0.000 0.481 79 W N -0.697 120.014 121.300 -0.982 0.000 2.975 79 W HA 0.770 5.431 4.660 0.001 0.000 0.342 79 W C 0.190 176.544 176.519 -0.275 0.000 1.168 79 W CA -0.608 56.367 57.345 -0.616 0.000 1.141 79 W CB 2.513 31.528 29.460 -0.742 0.000 1.445 79 W HN 0.698 nan 8.180 nan 0.000 0.560 80 S N 0.893 116.647 115.700 0.089 0.000 2.569 80 S HA 0.806 5.277 4.470 0.001 0.000 0.280 80 S C -1.066 173.540 174.600 0.010 0.000 1.111 80 S CA -0.808 57.396 58.200 0.007 0.000 0.887 80 S CB 1.177 64.354 63.200 -0.038 0.000 1.095 80 S HN 0.499 nan 8.310 nan 0.000 0.476 81 R N 1.758 122.238 120.500 -0.033 0.000 2.803 81 R HA 0.508 4.848 4.340 0.001 0.000 0.276 81 R C -0.763 175.519 176.300 -0.029 0.000 0.978 81 R CA -0.918 55.160 56.100 -0.036 0.000 0.939 81 R CB 0.902 31.162 30.300 -0.066 0.000 1.179 81 R HN 0.815 nan 8.270 nan 0.000 0.472 82 N N 1.342 120.033 118.700 -0.014 0.000 2.650 82 N HA -0.117 4.624 4.740 0.001 0.000 0.272 82 N C -2.480 173.023 175.510 -0.011 0.000 1.058 82 N CA 0.590 53.635 53.050 -0.009 0.000 0.765 82 N CB -1.078 37.397 38.487 -0.020 0.000 0.902 82 N HN 0.486 nan 8.380 nan 0.000 0.551 83 P HA 0.173 nan 4.420 nan 0.000 0.281 83 P C 0.125 177.457 177.300 0.053 0.000 1.249 83 P CA -0.784 62.342 63.100 0.043 0.000 0.810 83 P CB 0.994 32.739 31.700 0.076 0.000 1.008 84 L N 3.632 124.906 121.223 0.085 0.000 2.385 84 L HA 0.272 4.613 4.340 0.001 0.000 0.281 84 L C -0.503 176.472 176.870 0.175 0.000 1.106 84 L CA 0.389 55.289 54.840 0.100 0.000 0.856 84 L CB -0.828 41.280 42.059 0.082 0.000 1.186 84 L HN 0.192 nan 8.230 nan 0.000 0.453 85 I N 4.650 125.298 120.570 0.130 0.000 2.619 85 I HA 0.346 4.517 4.170 0.001 0.000 0.292 85 I C -0.483 175.517 176.117 -0.196 0.000 1.100 85 I CA -0.515 60.847 61.300 0.103 0.000 1.043 85 I CB 2.094 40.155 38.000 0.103 0.000 1.239 85 I HN 0.579 nan 8.210 nan 0.000 0.420 86 E N 6.247 126.174 120.200 -0.455 0.000 2.145 86 E HA 0.486 4.836 4.350 0.001 0.000 0.270 86 E C -1.781 174.422 176.600 -0.662 0.000 0.906 86 E CA -0.449 55.230 56.400 -1.203 0.000 0.761 86 E CB 1.484 30.318 29.700 -1.443 0.000 1.116 86 E HN 0.475 nan 8.360 nan 0.000 0.408 87 Y N 2.186 122.008 120.300 -0.797 0.000 2.570 87 Y HA 0.669 5.220 4.550 0.001 0.000 0.345 87 Y C -1.784 173.717 175.900 -0.665 0.000 1.014 87 Y CA -1.184 56.594 58.100 -0.537 0.000 1.063 87 Y CB 1.051 39.414 38.460 -0.162 0.000 1.272 87 Y HN 0.299 nan 8.280 nan 0.000 0.477 88 Y N 1.839 122.093 120.300 -0.077 0.000 2.470 88 Y HA 0.606 5.156 4.550 0.000 0.000 0.341 88 Y C -1.028 175.025 175.900 0.255 0.000 1.021 88 Y CA -1.434 56.639 58.100 -0.045 0.000 1.025 88 Y CB 2.189 40.322 38.460 -0.546 0.000 1.266 88 Y HN 0.594 nan 8.280 nan 0.000 0.448 89 I N 4.074 124.869 120.570 0.375 0.000 2.464 89 I HA 0.308 4.478 4.170 0.001 0.000 0.277 89 I C -0.935 175.347 176.117 0.275 0.000 1.040 89 I CA -0.759 60.681 61.300 0.234 0.000 1.153 89 I CB 0.923 38.852 38.000 -0.119 0.000 1.274 89 I HN 0.295 nan 8.210 nan 0.000 0.469 90 V N 6.248 126.382 119.914 0.366 0.000 2.427 90 V HA 0.145 4.266 4.120 0.001 0.000 0.268 90 V C 1.069 177.326 176.094 0.273 0.000 1.046 90 V CA -0.152 62.327 62.300 0.298 0.000 0.970 90 V CB 0.901 32.885 31.823 0.269 0.000 1.001 90 V HN 0.648 nan 8.190 nan 0.000 0.476 91 E N 3.381 123.682 120.200 0.168 0.000 2.307 91 E HA 0.155 4.505 4.350 0.001 0.000 0.195 91 E C 0.450 177.077 176.600 0.045 0.000 0.975 91 E CA 0.331 56.821 56.400 0.150 0.000 0.878 91 E CB 0.582 30.361 29.700 0.132 0.000 0.845 91 E HN 0.809 nan 8.360 nan 0.000 0.488 92 N N -0.795 117.885 118.700 -0.034 0.000 2.745 92 N HA 0.309 5.049 4.740 0.001 0.000 0.256 92 N C -1.768 173.756 175.510 0.023 0.000 1.268 92 N CA -0.534 52.402 53.050 -0.190 0.000 0.887 92 N CB 1.428 39.935 38.487 0.033 0.000 1.575 92 N HN -0.118 nan 8.380 nan 0.000 0.496 93 F N -0.526 119.407 119.950 -0.028 0.000 2.686 93 F HA 0.761 5.288 4.527 0.001 0.000 0.311 93 F C 0.544 176.493 175.800 0.248 0.000 1.128 93 F CA -0.620 57.499 58.000 0.199 0.000 0.946 93 F CB 0.510 39.562 39.000 0.088 0.000 1.336 93 F HN 0.428 nan 8.300 nan 0.000 0.457 94 G N 0.322 109.463 108.800 0.569 0.000 3.078 94 G HA2 0.249 4.210 3.960 0.001 0.000 0.163 94 G HA3 0.249 4.210 3.960 0.001 0.000 0.163 94 G C 0.922 176.082 174.900 0.433 0.000 1.894 94 G CA 0.632 45.964 45.100 0.386 0.000 0.951 94 G HN 1.033 nan 8.290 nan 0.000 0.446 95 T N -3.331 111.443 114.554 0.367 0.000 3.014 95 T HA 0.091 4.441 4.350 0.001 0.000 0.263 95 T C 0.499 175.424 174.700 0.376 0.000 1.078 95 T CA 0.679 62.974 62.100 0.325 0.000 1.135 95 T CB -0.145 68.862 68.868 0.232 0.000 0.895 95 T HN 0.225 nan 8.240 nan 0.000 0.480 96 Y N 2.382 122.795 120.300 0.187 0.000 2.364 96 Y HA 0.549 5.099 4.550 0.001 0.000 0.340 96 Y C -0.562 175.115 175.900 -0.372 0.000 0.975 96 Y CA -2.469 55.618 58.100 -0.022 0.000 1.089 96 Y CB 1.141 39.585 38.460 -0.026 0.000 1.192 96 Y HN -0.038 nan 8.280 nan 0.000 0.454 97 N N 8.308 126.346 118.700 -1.103 0.000 2.405 97 N HA 0.131 4.871 4.740 0.001 0.000 0.260 97 N C -1.901 172.592 175.510 -1.695 0.000 1.152 97 N CA -1.903 50.140 53.050 -1.679 0.000 0.948 97 N CB 1.339 39.181 38.487 -1.074 0.000 1.111 97 N HN 0.503 nan 8.380 nan 0.000 0.485 98 P HA -0.117 nan 4.420 nan 0.000 0.223 98 P C 0.704 177.030 177.300 -1.623 0.000 1.144 98 P CA 0.939 63.278 63.100 -1.268 0.000 0.783 98 P CB 0.171 31.213 31.700 -1.097 0.000 0.771 99 S N -2.349 112.385 115.700 -1.609 0.000 2.593 99 S HA 0.039 4.509 4.470 0.001 0.000 0.217 99 S C 0.827 174.695 174.600 -1.220 0.000 0.966 99 S CA -0.212 56.961 58.200 -1.711 0.000 0.914 99 S CB -1.421 60.747 63.200 -1.721 0.000 0.776 99 S HN -0.001 nan 8.310 nan 0.000 0.523 100 T N 2.650 116.604 114.554 -1.000 0.000 2.871 100 T HA 0.435 4.786 4.350 0.001 0.000 0.296 100 T C 1.398 175.846 174.700 -0.421 0.000 0.998 100 T CA 1.040 62.771 62.100 -0.615 0.000 1.162 100 T CB 0.262 68.843 68.868 -0.479 0.000 0.947 100 T HN 0.916 nan 8.240 nan 0.000 0.536 101 G N 1.898 110.517 108.800 -0.301 0.000 2.217 101 G HA2 -0.081 3.879 3.960 0.001 0.000 0.246 101 G HA3 -0.081 3.879 3.960 0.001 0.000 0.246 101 G C 0.275 175.056 174.900 -0.198 0.000 0.990 101 G CA -0.021 44.960 45.100 -0.198 0.000 0.627 101 G HN 1.136 nan 8.290 nan 0.000 0.522 102 A N -0.022 122.614 122.820 -0.306 0.000 2.271 102 A HA 0.764 5.085 4.320 0.001 0.000 0.288 102 A C 0.534 178.108 177.584 -0.017 0.000 1.094 102 A CA 0.818 52.735 52.037 -0.200 0.000 0.828 102 A CB 0.580 19.367 19.000 -0.355 0.000 1.091 102 A HN 0.729 nan 8.150 nan 0.000 0.493 103 T N 1.682 116.263 114.554 0.046 0.000 2.771 103 T HA 0.312 4.662 4.350 0.001 0.000 0.291 103 T C 0.120 174.888 174.700 0.112 0.000 0.954 103 T CA -0.266 61.874 62.100 0.066 0.000 1.045 103 T CB 0.506 69.371 68.868 -0.005 0.000 0.917 103 T HN 0.596 nan 8.240 nan 0.000 0.484 104 K N 3.146 123.594 120.400 0.080 0.000 2.339 104 K HA 0.182 4.502 4.320 0.001 0.000 0.286 104 K C 0.144 176.664 176.600 -0.134 0.000 1.050 104 K CA -0.477 55.699 56.287 -0.186 0.000 0.956 104 K CB 0.311 32.678 32.500 -0.221 0.000 0.990 104 K HN 0.286 nan 8.250 nan 0.000 0.475 105 L N 3.094 124.225 121.223 -0.152 0.000 2.388 105 L HA 0.375 4.715 4.340 0.001 0.000 0.209 105 L C 1.064 177.910 176.870 -0.040 0.000 1.061 105 L CA 1.032 55.834 54.840 -0.063 0.000 0.834 105 L CB 0.067 42.117 42.059 -0.016 0.000 1.029 105 L HN 0.974 nan 8.230 nan 0.000 0.473 106 G N -1.547 107.216 108.800 -0.061 0.000 2.393 106 G HA2 0.423 4.383 3.960 0.001 0.000 0.264 106 G HA3 0.423 4.383 3.960 0.001 0.000 0.264 106 G C -1.535 173.357 174.900 -0.013 0.000 1.221 106 G CA -0.551 44.537 45.100 -0.020 0.000 0.912 106 G HN -0.038 nan 8.290 nan 0.000 0.483 107 E N -1.667 118.554 120.200 0.034 0.000 2.383 107 E HA 0.610 4.960 4.350 0.001 0.000 0.275 107 E C -1.684 174.961 176.600 0.076 0.000 0.918 107 E CA -0.877 55.564 56.400 0.068 0.000 0.764 107 E CB 3.334 33.065 29.700 0.051 0.000 1.252 107 E HN 0.655 nan 8.360 nan 0.000 0.449 108 V N 0.969 120.948 119.914 0.109 0.000 2.888 108 V HA 0.488 4.609 4.120 0.001 0.000 0.309 108 V C -1.392 174.748 176.094 0.078 0.000 1.114 108 V CA -0.237 62.081 62.300 0.030 0.000 0.940 108 V CB 2.434 34.203 31.823 -0.090 0.000 1.021 108 V HN 0.744 nan 8.190 nan 0.000 0.426 109 T N 4.534 119.098 114.554 0.017 0.000 2.767 109 T HA 0.672 5.022 4.350 0.001 0.000 0.284 109 T C -0.593 174.099 174.700 -0.014 0.000 0.973 109 T CA -0.137 62.002 62.100 0.065 0.000 0.996 109 T CB 1.145 70.037 68.868 0.040 0.000 0.927 109 T HN 0.840 nan 8.240 nan 0.000 0.456 110 S N 2.444 118.193 115.700 0.082 0.000 2.543 110 S HA 0.352 4.823 4.470 0.001 0.000 0.273 110 S C -1.203 173.501 174.600 0.172 0.000 1.152 110 S CA -0.720 57.467 58.200 -0.022 0.000 0.910 110 S CB 0.793 63.761 63.200 -0.386 0.000 1.105 110 S HN 0.817 nan 8.310 nan 0.000 0.465 111 D N 2.804 123.264 120.400 0.098 0.000 2.686 111 D HA -0.179 4.461 4.640 0.001 0.000 0.235 111 D C 0.915 177.308 176.300 0.156 0.000 1.160 111 D CA 1.740 55.822 54.000 0.136 0.000 0.645 111 D CB -1.494 39.415 40.800 0.181 0.000 1.039 111 D HN 1.521 nan 8.370 nan 0.000 0.423 112 G N -1.146 107.723 108.800 0.115 0.000 2.159 112 G HA2 -0.242 3.718 3.960 0.001 0.000 0.256 112 G HA3 -0.242 3.718 3.960 0.001 0.000 0.256 112 G C 0.190 175.148 174.900 0.096 0.000 0.977 112 G CA 0.781 45.936 45.100 0.092 0.000 0.652 112 G HN 1.011 nan 8.290 nan 0.000 0.531 113 S N -1.886 113.902 115.700 0.146 0.000 2.570 113 S HA 0.664 5.134 4.470 0.001 0.000 0.270 113 S C -0.228 174.462 174.600 0.151 0.000 1.149 113 S CA 0.065 58.317 58.200 0.085 0.000 0.837 113 S CB 1.997 65.181 63.200 -0.027 0.000 1.124 113 S HN 0.968 nan 8.310 nan 0.000 0.465 114 V N 3.445 123.407 119.914 0.080 0.000 2.686 114 V HA 0.484 4.604 4.120 0.001 0.000 0.295 114 V C -1.156 175.014 176.094 0.127 0.000 1.057 114 V CA -0.052 62.337 62.300 0.147 0.000 1.012 114 V CB 0.812 32.687 31.823 0.087 0.000 1.006 114 V HN 0.821 nan 8.190 nan 0.000 0.477 115 Y N 1.151 121.533 120.300 0.137 0.000 2.446 115 Y HA 0.445 4.995 4.550 -0.000 0.000 0.345 115 Y C 0.088 176.088 175.900 0.167 0.000 0.984 115 Y CA -1.209 57.017 58.100 0.209 0.000 1.058 115 Y CB 1.541 40.187 38.460 0.309 0.000 1.220 115 Y HN 0.560 nan 8.280 nan 0.000 0.455 116 D N 3.708 124.294 120.400 0.310 0.000 2.198 116 D HA 0.383 5.024 4.640 0.001 0.000 0.245 116 D C -0.403 175.944 176.300 0.078 0.000 1.079 116 D CA -0.049 54.010 54.000 0.098 0.000 0.854 116 D CB 1.824 42.657 40.800 0.055 0.000 1.148 116 D HN 0.404 nan 8.370 nan 0.000 0.456 117 I N 2.573 123.095 120.570 -0.080 0.000 2.353 117 I HA 0.265 4.435 4.170 0.001 0.000 0.293 117 I C -0.526 175.408 176.117 -0.304 0.000 0.992 117 I CA -0.524 60.817 61.300 0.068 0.000 1.268 117 I CB 0.559 38.706 38.000 0.244 0.000 1.387 117 I HN 0.228 nan 8.210 nan 0.000 0.478 118 Y N 4.478 124.858 120.300 0.132 0.000 2.638 118 Y HA 0.730 5.280 4.550 0.001 0.000 0.339 118 Y C -0.208 175.631 175.900 -0.101 0.000 1.084 118 Y CA -1.040 57.060 58.100 -0.001 0.000 1.068 118 Y CB 1.866 40.287 38.460 -0.066 0.000 1.294 118 Y HN 0.421 nan 8.280 nan 0.000 0.480 119 R N 0.148 120.639 120.500 -0.014 0.000 2.643 119 R HA 0.700 5.040 4.340 0.001 0.000 0.269 119 R C -1.906 174.339 176.300 -0.091 0.000 1.037 119 R CA -0.460 55.462 56.100 -0.297 0.000 0.894 119 R CB 2.390 32.261 30.300 -0.716 0.000 1.238 119 R HN 0.799 nan 8.270 nan 0.000 0.459 120 T N 1.208 115.756 114.554 -0.009 0.000 2.932 120 T HA 0.198 4.548 4.350 0.001 0.000 0.318 120 T C -1.713 173.076 174.700 0.148 0.000 1.265 120 T CA -0.503 61.639 62.100 0.071 0.000 1.036 120 T CB 1.796 70.697 68.868 0.055 0.000 1.209 120 T HN 0.614 nan 8.240 nan 0.000 0.484 121 Q N 2.653 122.508 119.800 0.092 0.000 2.230 121 Q HA 0.565 4.905 4.340 0.001 0.000 0.253 121 Q C -0.768 175.098 176.000 -0.224 0.000 0.919 121 Q CA -0.828 54.907 55.803 -0.112 0.000 0.908 121 Q CB 0.677 29.303 28.738 -0.186 0.000 1.245 121 Q HN 0.444 nan 8.270 nan 0.000 0.437 122 R N 2.637 122.867 120.500 -0.450 0.000 2.439 122 R HA 0.409 4.750 4.340 0.001 0.000 0.310 122 R C -1.332 174.676 176.300 -0.487 0.000 0.955 122 R CA -0.639 55.155 56.100 -0.509 0.000 0.853 122 R CB 1.607 31.383 30.300 -0.874 0.000 1.171 122 R HN 0.412 nan 8.270 nan 0.000 0.449 123 V N 3.983 123.741 119.914 -0.260 0.000 2.394 123 V HA 0.142 4.263 4.120 0.001 0.000 0.282 123 V C 0.290 176.330 176.094 -0.090 0.000 1.031 123 V CA -0.880 61.321 62.300 -0.166 0.000 0.881 123 V CB 1.126 32.883 31.823 -0.110 0.000 0.982 123 V HN 0.757 nan 8.190 nan 0.000 0.451 124 N N 3.463 122.138 118.700 -0.041 0.000 2.705 124 N HA -0.161 4.580 4.740 0.001 0.000 0.255 124 N C -0.129 175.412 175.510 0.051 0.000 1.008 124 N CA 0.787 53.849 53.050 0.021 0.000 0.742 124 N CB -0.578 37.916 38.487 0.012 0.000 0.906 124 N HN 0.699 nan 8.380 nan 0.000 0.541 125 Q N -0.679 119.183 119.800 0.102 0.000 2.297 125 Q HA 0.566 4.907 4.340 0.001 0.000 0.268 125 Q C -2.214 173.959 176.000 0.289 0.000 1.045 125 Q CA -1.763 54.144 55.803 0.174 0.000 0.861 125 Q CB 1.016 29.839 28.738 0.141 0.000 1.344 125 Q HN 0.060 nan 8.270 nan 0.000 0.452 126 P HA 0.080 nan 4.420 nan 0.000 0.269 126 P C -0.642 176.733 177.300 0.126 0.000 1.209 126 P CA 0.272 63.444 63.100 0.119 0.000 0.776 126 P CB 0.804 32.536 31.700 0.053 0.000 0.876 127 S N 1.234 116.864 115.700 -0.117 0.000 2.688 127 S HA 0.357 4.827 4.470 0.001 0.000 0.275 127 S C 0.985 175.170 174.600 -0.691 0.000 1.175 127 S CA -0.769 57.105 58.200 -0.544 0.000 0.818 127 S CB 0.205 63.051 63.200 -0.592 0.000 1.157 127 S HN 0.383 nan 8.310 nan 0.000 0.482 128 I N -0.522 119.343 120.570 -1.175 0.000 2.916 128 I HA 0.154 4.324 4.170 0.001 0.000 0.267 128 I C 1.469 177.313 176.117 -0.455 0.000 1.263 128 I CA 1.197 62.011 61.300 -0.811 0.000 1.471 128 I CB -0.660 36.737 38.000 -1.005 0.000 1.089 128 I HN 0.680 nan 8.210 nan 0.000 0.468 129 I N -1.442 118.895 120.570 -0.388 0.000 4.081 129 I HA 0.717 4.887 4.170 0.001 0.000 0.333 129 I C 0.702 176.730 176.117 -0.148 0.000 1.413 129 I CA -0.036 61.131 61.300 -0.221 0.000 1.110 129 I CB 0.120 38.017 38.000 -0.172 0.000 1.082 129 I HN 0.275 nan 8.210 nan 0.000 0.402 130 G N 1.297 110.002 108.800 -0.158 0.000 2.466 130 G HA2 -0.155 3.805 3.960 0.001 0.000 0.316 130 G HA3 -0.155 3.805 3.960 0.001 0.000 0.316 130 G C -0.398 174.484 174.900 -0.029 0.000 1.270 130 G CA -0.402 44.650 45.100 -0.080 0.000 0.982 130 G HN 0.184 nan 8.290 nan 0.000 0.506 131 T N 1.325 115.886 114.554 0.012 0.000 2.784 131 T HA 0.597 4.947 4.350 0.001 0.000 0.291 131 T C 0.678 175.425 174.700 0.079 0.000 0.942 131 T CA 1.449 63.584 62.100 0.059 0.000 1.161 131 T CB 0.492 69.387 68.868 0.045 0.000 0.885 131 T HN 1.961 nan 8.240 nan 0.000 0.534 132 A N 3.278 126.197 122.820 0.165 0.000 2.588 132 A HA 0.804 5.124 4.320 0.001 0.000 0.290 132 A C -0.390 177.354 177.584 0.267 0.000 1.136 132 A CA -0.950 51.204 52.037 0.195 0.000 0.681 132 A CB 1.453 20.566 19.000 0.189 0.000 1.282 132 A HN 0.557 nan 8.150 nan 0.000 0.421 133 T N 1.419 116.087 114.554 0.191 0.000 2.792 133 T HA 0.712 5.062 4.350 0.001 0.000 0.280 133 T C -1.021 173.740 174.700 0.101 0.000 0.990 133 T CA 0.059 62.167 62.100 0.014 0.000 0.960 133 T CB 0.106 68.930 68.868 -0.073 0.000 0.939 133 T HN 1.036 nan 8.240 nan 0.000 0.439 134 F N 0.332 120.225 119.950 -0.096 0.000 2.741 134 F HA 0.722 5.249 4.527 0.000 0.000 0.313 134 F C -1.851 173.854 175.800 -0.158 0.000 1.153 134 F CA -1.828 56.112 58.000 -0.100 0.000 0.931 134 F CB 0.728 39.769 39.000 0.069 0.000 1.335 134 F HN 0.307 nan 8.300 nan 0.000 0.460 135 Y N 0.994 121.419 120.300 0.208 0.000 2.354 135 Y HA 0.544 5.094 4.550 0.001 0.000 0.322 135 Y C -0.031 175.959 175.900 0.150 0.000 1.253 135 Y CA -0.548 57.597 58.100 0.075 0.000 1.272 135 Y CB 1.272 39.782 38.460 0.085 0.000 1.255 135 Y HN 0.571 nan 8.280 nan 0.000 0.500 136 Q N 1.449 121.369 119.800 0.200 0.000 2.331 136 Q HA 0.357 4.697 4.340 0.001 0.000 0.267 136 Q C -1.815 174.116 176.000 -0.115 0.000 1.006 136 Q CA -0.749 55.099 55.803 0.075 0.000 0.818 136 Q CB 1.522 30.343 28.738 0.138 0.000 1.276 136 Q HN 0.634 nan 8.270 nan 0.000 0.450 137 Y N 1.185 121.312 120.300 -0.288 0.000 2.360 137 Y HA 0.421 4.972 4.550 0.001 0.000 0.337 137 Y C -0.942 174.694 175.900 -0.439 0.000 1.039 137 Y CA -0.269 57.543 58.100 -0.480 0.000 1.109 137 Y CB 1.201 39.017 38.460 -1.074 0.000 1.201 137 Y HN 0.539 nan 8.280 nan 0.000 0.458 138 W N 1.118 122.401 121.300 -0.027 0.000 2.785 138 W HA 0.638 5.298 4.660 0.000 0.000 0.333 138 W C -0.785 175.989 176.519 0.425 0.000 1.062 138 W CA -0.640 56.834 57.345 0.215 0.000 1.233 138 W CB 2.111 31.644 29.460 0.122 0.000 1.413 138 W HN 0.202 nan 8.180 nan 0.000 0.489 139 S N 1.957 118.132 115.700 0.792 0.000 2.640 139 S HA 0.588 5.058 4.470 0.001 0.000 0.320 139 S C -1.037 174.004 174.600 0.736 0.000 1.097 139 S CA -0.614 58.056 58.200 0.783 0.000 1.092 139 S CB 0.935 64.526 63.200 0.652 0.000 0.988 139 S HN 0.200 nan 8.310 nan 0.000 0.470 140 V N 4.803 125.123 119.914 0.678 0.000 2.357 140 V HA 0.424 4.544 4.120 0.001 0.000 0.284 140 V C 0.491 176.765 176.094 0.301 0.000 1.018 140 V CA -0.844 61.746 62.300 0.484 0.000 0.841 140 V CB 1.170 33.212 31.823 0.365 0.000 0.991 140 V HN 0.736 nan 8.190 nan 0.000 0.437 141 R N 3.717 124.246 120.500 0.049 0.000 2.489 141 R HA 0.185 4.526 4.340 0.001 0.000 0.287 141 R C 1.300 177.579 176.300 -0.035 0.000 1.053 141 R CA -0.032 55.782 56.100 -0.476 0.000 1.036 141 R CB 0.480 30.531 30.300 -0.414 0.000 0.966 141 R HN 0.646 nan 8.270 nan 0.000 0.432 142 R N 2.058 122.496 120.500 -0.104 0.000 2.062 142 R HA -0.029 4.311 4.340 0.001 0.000 0.229 142 R C 0.042 176.317 176.300 -0.042 0.000 1.128 142 R CA 0.942 57.047 56.100 0.008 0.000 0.960 142 R CB -0.042 30.252 30.300 -0.010 0.000 0.855 142 R HN 0.564 nan 8.270 nan 0.000 0.432 143 N N 1.947 120.620 118.700 -0.046 0.000 2.469 143 N HA 0.057 4.798 4.740 0.001 0.000 0.239 143 N C -0.837 174.719 175.510 0.077 0.000 1.053 143 N CA 0.060 53.083 53.050 -0.044 0.000 0.937 143 N CB 0.596 39.072 38.487 -0.019 0.000 1.163 143 N HN 0.113 nan 8.380 nan 0.000 0.509 144 H N 1.765 120.802 119.070 -0.055 0.000 2.897 144 H HA 0.200 4.757 4.556 0.000 0.000 0.347 144 H C 1.013 176.364 175.328 0.039 0.000 1.068 144 H CA 0.265 56.293 56.048 -0.034 0.000 1.426 144 H CB 0.708 30.405 29.762 -0.108 0.000 1.410 144 H HN 0.523 nan 8.280 nan 0.000 0.597 145 R N -0.323 120.316 120.500 0.231 0.000 2.692 145 R HA 0.502 4.843 4.340 0.001 0.000 0.269 145 R C -0.818 175.657 176.300 0.291 0.000 1.030 145 R CA -0.801 55.428 56.100 0.215 0.000 0.882 145 R CB 0.702 31.110 30.300 0.180 0.000 1.250 145 R HN 0.355 nan 8.270 nan 0.000 0.465 146 S N 0.025 115.888 115.700 0.271 0.000 2.559 146 S HA 0.159 4.629 4.470 0.001 0.000 0.226 146 S C -0.356 174.423 174.600 0.298 0.000 1.000 146 S CA 0.161 58.572 58.200 0.351 0.000 0.948 146 S CB 0.454 63.835 63.200 0.301 0.000 0.870 146 S HN 0.689 nan 8.310 nan 0.000 0.497 147 S N -0.052 115.647 115.700 -0.002 0.000 2.537 147 S HA 0.894 5.364 4.470 0.001 0.000 0.270 147 S C -0.336 173.871 174.600 -0.655 0.000 1.142 147 S CA -0.237 57.679 58.200 -0.473 0.000 0.870 147 S CB 1.828 64.912 63.200 -0.193 0.000 1.112 147 S HN 0.528 nan 8.310 nan 0.000 0.466 148 G N 0.629 108.819 108.800 -1.017 0.000 2.351 148 G HA2 0.461 4.422 3.960 0.001 0.000 0.279 148 G HA3 0.461 4.422 3.960 0.001 0.000 0.279 148 G C -1.335 173.330 174.900 -0.391 0.000 1.297 148 G CA -0.038 44.754 45.100 -0.513 0.000 0.886 148 G HN 1.515 nan 8.290 nan 0.000 0.493 149 S N -1.296 114.382 115.700 -0.036 0.000 2.557 149 S HA 0.683 5.153 4.470 0.001 0.000 0.291 149 S C -0.928 173.804 174.600 0.220 0.000 1.116 149 S CA -0.472 57.795 58.200 0.111 0.000 0.992 149 S CB 1.635 64.871 63.200 0.060 0.000 1.028 149 S HN 1.219 nan 8.310 nan 0.000 0.484 150 V N 5.337 125.411 119.914 0.265 0.000 2.378 150 V HA 0.448 4.568 4.120 0.001 0.000 0.288 150 V C -0.084 176.054 176.094 0.074 0.000 1.016 150 V CA -0.997 61.425 62.300 0.203 0.000 0.840 150 V CB 1.458 33.409 31.823 0.214 0.000 0.994 150 V HN 0.866 nan 8.190 nan 0.000 0.431 151 N N 3.480 122.188 118.700 0.012 0.000 2.602 151 N HA 0.062 4.802 4.740 0.001 0.000 0.238 151 N C 1.463 176.861 175.510 -0.188 0.000 1.084 151 N CA 0.385 53.386 53.050 -0.081 0.000 0.952 151 N CB 1.449 39.879 38.487 -0.094 0.000 1.244 151 N HN 0.821 nan 8.380 nan 0.000 0.512 152 T N 0.532 114.922 114.554 -0.273 0.000 2.803 152 T HA -0.182 4.168 4.350 0.001 0.000 0.269 152 T C 1.765 175.895 174.700 -0.950 0.000 1.052 152 T CA 1.226 62.928 62.100 -0.663 0.000 1.136 152 T CB -0.240 68.223 68.868 -0.675 0.000 0.864 152 T HN 0.346 nan 8.240 nan 0.000 0.467 153 A N 2.716 125.239 122.820 -0.494 0.000 1.940 153 A HA -0.161 4.159 4.320 0.001 0.000 0.219 153 A C 2.407 179.756 177.584 -0.392 0.000 1.176 153 A CA 1.717 53.552 52.037 -0.337 0.000 0.631 153 A CB -0.801 18.095 19.000 -0.172 0.000 0.814 153 A HN 0.553 nan 8.150 nan 0.000 0.446 154 N N -0.497 117.943 118.700 -0.434 0.000 2.166 154 N HA -0.146 4.594 4.740 0.001 0.000 0.186 154 N C 1.478 176.581 175.510 -0.678 0.000 1.019 154 N CA 1.814 54.571 53.050 -0.488 0.000 0.856 154 N CB -0.569 37.612 38.487 -0.511 0.000 0.993 154 N HN 0.773 nan 8.380 nan 0.000 0.426 155 H N -0.619 117.985 119.070 -0.776 0.000 2.372 155 H HA 0.086 4.642 4.556 0.001 0.000 0.301 155 H C 1.475 176.029 175.328 -1.291 0.000 1.065 155 H CA 0.968 56.340 56.048 -1.128 0.000 1.364 155 H CB -0.159 28.797 29.762 -1.343 0.000 1.406 155 H HN 0.108 nan 8.280 nan 0.000 0.521 156 F N 0.889 120.342 119.950 -0.828 0.000 2.171 156 F HA -0.122 4.406 4.527 0.001 0.000 0.300 156 F C 1.896 177.499 175.800 -0.329 0.000 1.090 156 F CA 0.995 58.647 58.000 -0.579 0.000 1.293 156 F CB -1.015 37.750 39.000 -0.392 0.000 1.013 156 F HN 0.242 nan 8.300 nan 0.000 0.486 157 N N 0.041 118.654 118.700 -0.145 0.000 2.142 157 N HA -0.107 4.633 4.740 0.001 0.000 0.186 157 N C 2.064 177.524 175.510 -0.084 0.000 1.023 157 N CA 0.910 53.900 53.050 -0.100 0.000 0.852 157 N CB -0.271 38.141 38.487 -0.125 0.000 0.998 157 N HN 0.219 nan 8.380 nan 0.000 0.424 158 A N 1.125 123.848 122.820 -0.161 0.000 1.877 158 A HA -0.147 4.173 4.320 0.001 0.000 0.216 158 A C 1.543 179.204 177.584 0.128 0.000 1.186 158 A CA 1.089 53.092 52.037 -0.058 0.000 0.620 158 A CB -0.816 18.112 19.000 -0.120 0.000 0.822 158 A HN 0.404 nan 8.150 nan 0.000 0.443 159 W N -0.340 120.960 121.300 0.000 0.000 2.374 159 W HA -0.005 4.657 4.660 0.002 0.000 0.288 159 W C 2.728 179.198 176.519 -0.081 0.000 1.218 159 W CA 0.588 57.915 57.345 -0.030 0.000 1.245 159 W CB -1.230 28.145 29.460 -0.141 0.000 1.126 159 W HN 0.452 nan 8.180 nan 0.000 0.545 160 A N 0.150 123.049 122.820 0.132 0.000 1.969 160 A HA -0.201 4.120 4.320 0.001 0.000 0.218 160 A C 1.918 179.527 177.584 0.042 0.000 1.169 160 A CA 1.430 53.494 52.037 0.046 0.000 0.635 160 A CB -0.731 18.275 19.000 0.010 0.000 0.810 160 A HN 0.408 nan 8.150 nan 0.000 0.445 161 Q N -0.810 119.020 119.800 0.050 0.000 2.436 161 Q HA -0.037 4.303 4.340 0.001 0.000 0.209 161 Q C 1.013 177.046 176.000 0.055 0.000 0.965 161 Q CA 0.684 56.510 55.803 0.037 0.000 0.910 161 Q CB 0.112 28.864 28.738 0.024 0.000 0.980 161 Q HN 0.558 nan 8.270 nan 0.000 0.491 162 Q N -1.157 118.698 119.800 0.091 0.000 2.247 162 Q HA 0.170 4.511 4.340 0.001 0.000 0.204 162 Q C 0.847 176.898 176.000 0.084 0.000 0.872 162 Q CA 0.625 56.487 55.803 0.098 0.000 0.951 162 Q CB 1.590 30.424 28.738 0.160 0.000 1.099 162 Q HN 0.484 nan 8.270 nan 0.000 0.501 163 G N 0.960 109.796 108.800 0.061 0.000 2.201 163 G HA2 -0.238 3.722 3.960 0.001 0.000 0.212 163 G HA3 -0.238 3.722 3.960 0.001 0.000 0.212 163 G C -0.207 174.707 174.900 0.023 0.000 0.994 163 G CA -0.007 45.118 45.100 0.041 0.000 0.644 163 G HN 0.294 nan 8.290 nan 0.000 0.508 164 L N 3.209 124.423 121.223 -0.015 0.000 2.315 164 L HA 0.694 5.034 4.340 0.001 0.000 0.283 164 L C 0.750 177.557 176.870 -0.105 0.000 1.089 164 L CA 0.475 55.218 54.840 -0.161 0.000 0.833 164 L CB 0.883 42.574 42.059 -0.612 0.000 1.170 164 L HN 0.453 nan 8.230 nan 0.000 0.442 165 T N 3.897 118.402 114.554 -0.081 0.000 2.947 165 T HA 0.482 4.833 4.350 0.001 0.000 0.337 165 T C 0.137 174.778 174.700 -0.098 0.000 1.139 165 T CA -0.675 61.384 62.100 -0.070 0.000 0.992 165 T CB -0.075 68.772 68.868 -0.035 0.000 1.043 165 T HN 0.487 nan 8.240 nan 0.000 0.498 166 L N 3.118 124.250 121.223 -0.153 0.000 2.461 166 L HA 0.501 4.842 4.340 0.001 0.000 0.272 166 L C 1.417 178.201 176.870 -0.145 0.000 1.197 166 L CA 0.022 54.745 54.840 -0.196 0.000 0.836 166 L CB 0.432 42.272 42.059 -0.364 0.000 1.105 166 L HN 0.895 nan 8.230 nan 0.000 0.477 167 G N 0.863 109.590 108.800 -0.121 0.000 2.930 167 G HA2 0.141 4.101 3.960 0.001 0.000 0.209 167 G HA3 0.141 4.101 3.960 0.001 0.000 0.209 167 G C -0.304 174.538 174.900 -0.097 0.000 2.018 167 G CA -0.098 44.949 45.100 -0.088 0.000 0.751 167 G HN 0.466 nan 8.290 nan 0.000 0.770 168 T N 3.197 117.704 114.554 -0.078 0.000 2.728 168 T HA 0.429 4.780 4.350 0.001 0.000 0.296 168 T C 0.178 174.828 174.700 -0.083 0.000 0.940 168 T CA -0.239 61.816 62.100 -0.075 0.000 1.013 168 T CB 0.804 69.635 68.868 -0.061 0.000 0.912 168 T HN 0.042 nan 8.240 nan 0.000 0.484 169 M N 3.535 123.082 119.600 -0.088 0.000 2.200 169 M HA 0.283 4.763 4.480 0.001 0.000 0.355 169 M C 0.494 176.758 176.300 -0.060 0.000 1.283 169 M CA -0.314 54.941 55.300 -0.075 0.000 1.124 169 M CB 0.382 32.940 32.600 -0.070 0.000 1.625 169 M HN 0.627 nan 8.290 nan 0.000 0.463 170 D N 1.690 122.043 120.400 -0.078 0.000 2.415 170 D HA 0.300 4.940 4.640 0.001 0.000 0.265 170 D C -0.608 175.636 176.300 -0.093 0.000 1.206 170 D CA -0.062 53.865 54.000 -0.122 0.000 1.113 170 D CB 0.419 41.094 40.800 -0.209 0.000 1.192 170 D HN 0.470 nan 8.370 nan 0.000 0.586 171 Y N -0.005 120.203 120.300 -0.155 0.000 2.385 171 Y HA 0.348 4.898 4.550 0.000 0.000 0.346 171 Y C -0.356 175.546 175.900 0.003 0.000 1.270 171 Y CA -0.580 57.423 58.100 -0.162 0.000 1.472 171 Y CB 0.189 38.479 38.460 -0.283 0.000 1.354 171 Y HN 0.196 nan 8.280 nan 0.000 0.611 172 Q N 3.940 123.986 119.800 0.411 0.000 2.406 172 Q HA 0.542 4.882 4.340 0.001 0.000 0.244 172 Q C -1.686 174.626 176.000 0.521 0.000 0.884 172 Q CA -0.522 55.511 55.803 0.383 0.000 0.813 172 Q CB 1.216 30.194 28.738 0.399 0.000 1.368 172 Q HN 0.894 nan 8.270 nan 0.000 0.439 173 I N -0.761 120.066 120.570 0.429 0.000 3.145 173 I HA 0.733 4.904 4.170 0.001 0.000 0.313 173 I C -0.997 175.310 176.117 0.315 0.000 1.122 173 I CA -1.328 60.199 61.300 0.379 0.000 0.987 173 I CB 2.175 40.348 38.000 0.288 0.000 1.236 173 I HN 0.183 nan 8.210 nan 0.000 0.453 174 V N 2.667 122.740 119.914 0.265 0.000 2.350 174 V HA 0.761 4.881 4.120 0.001 0.000 0.276 174 V C 0.364 176.595 176.094 0.228 0.000 1.028 174 V CA -0.131 62.305 62.300 0.226 0.000 0.860 174 V CB 0.767 32.732 31.823 0.237 0.000 0.990 174 V HN 0.908 nan 8.190 nan 0.000 0.453 175 A N 4.890 127.832 122.820 0.204 0.000 2.413 175 A HA 0.915 5.235 4.320 0.001 0.000 0.307 175 A C -1.003 176.685 177.584 0.174 0.000 1.087 175 A CA -0.618 51.516 52.037 0.162 0.000 0.750 175 A CB 2.045 21.122 19.000 0.129 0.000 1.296 175 A HN 0.559 nan 8.150 nan 0.000 0.423 176 V N 2.008 122.044 119.914 0.203 0.000 2.417 176 V HA 0.475 4.596 4.120 0.001 0.000 0.291 176 V C -0.152 175.855 176.094 -0.145 0.000 1.024 176 V CA -0.478 61.904 62.300 0.136 0.000 0.861 176 V CB 1.462 33.526 31.823 0.402 0.000 0.985 176 V HN 0.925 nan 8.190 nan 0.000 0.436 177 E N 3.001 122.899 120.200 -0.504 0.000 2.227 177 E HA 0.716 5.066 4.350 0.001 0.000 0.268 177 E C -0.554 175.391 176.600 -1.091 0.000 0.907 177 E CA -0.488 55.354 56.400 -0.929 0.000 0.786 177 E CB 2.392 31.358 29.700 -1.222 0.000 1.191 177 E HN 0.782 nan 8.360 nan 0.000 0.411 178 G N 2.104 109.882 108.800 -1.702 0.000 2.571 178 G HA2 0.462 4.423 3.960 0.001 0.000 0.304 178 G HA3 0.462 4.423 3.960 0.001 0.000 0.304 178 G C -2.064 172.524 174.900 -0.521 0.000 1.314 178 G CA -0.470 43.945 45.100 -1.142 0.000 0.975 178 G HN 0.401 nan 8.290 nan 0.000 0.485 179 Y N 1.969 122.160 120.300 -0.182 0.000 2.488 179 Y HA 0.432 4.982 4.550 0.001 0.000 0.330 179 Y C -0.148 175.867 175.900 0.193 0.000 1.013 179 Y CA -1.823 56.278 58.100 0.002 0.000 1.304 179 Y CB 0.243 38.774 38.460 0.120 0.000 1.098 179 Y HN 0.613 nan 8.280 nan 0.000 0.498 180 F N 2.310 122.107 119.950 -0.255 0.000 2.866 180 F HA -0.291 4.237 4.527 0.001 0.000 0.254 180 F C 0.502 176.318 175.800 0.028 0.000 1.009 180 F CA 1.267 59.139 58.000 -0.213 0.000 0.907 180 F CB -1.605 37.162 39.000 -0.387 0.000 0.859 180 F HN 0.429 nan 8.300 nan 0.000 0.842 181 S N -2.656 113.208 115.700 0.274 0.000 3.144 181 S HA 0.925 5.395 4.470 0.001 0.000 0.325 181 S C -0.234 174.602 174.600 0.393 0.000 1.161 181 S CA -0.338 58.071 58.200 0.348 0.000 0.920 181 S CB 2.580 66.038 63.200 0.430 0.000 1.340 181 S HN 0.131 nan 8.310 nan 0.000 0.681 182 S N -1.416 114.351 115.700 0.111 0.000 2.661 182 S HA 1.005 5.475 4.470 0.001 0.000 0.285 182 S C -0.167 173.766 174.600 -1.113 0.000 1.138 182 S CA -0.132 57.805 58.200 -0.438 0.000 0.855 182 S CB 1.432 64.495 63.200 -0.227 0.000 1.136 182 S HN 1.731 nan 8.310 nan 0.000 0.484 183 G N 0.663 108.503 108.800 -1.601 0.000 2.343 183 G HA2 0.480 4.440 3.960 0.001 0.000 0.289 183 G HA3 0.480 4.440 3.960 0.001 0.000 0.289 183 G C -1.476 172.609 174.900 -1.359 0.000 1.295 183 G CA -0.015 44.142 45.100 -1.572 0.000 0.869 183 G HN 1.452 nan 8.290 nan 0.000 0.522 184 S N -1.511 113.732 115.700 -0.762 0.000 2.550 184 S HA 1.017 5.488 4.470 0.001 0.000 0.270 184 S C -0.555 174.103 174.600 0.096 0.000 1.145 184 S CA 0.312 58.403 58.200 -0.182 0.000 0.852 184 S CB 1.627 64.739 63.200 -0.147 0.000 1.119 184 S HN 2.637 nan 8.310 nan 0.000 0.465 185 A N 0.631 123.602 122.820 0.252 0.000 2.589 185 A HA 0.882 5.202 4.320 0.001 0.000 0.296 185 A C -0.809 176.810 177.584 0.058 0.000 1.062 185 A CA -0.553 51.636 52.037 0.254 0.000 0.686 185 A CB 1.630 20.939 19.000 0.514 0.000 1.282 185 A HN 1.483 nan 8.150 nan 0.000 0.404 186 S N 1.741 117.420 115.700 -0.035 0.000 2.775 186 S HA 0.612 5.082 4.470 0.001 0.000 0.277 186 S C -1.174 173.290 174.600 -0.226 0.000 1.156 186 S CA -0.467 57.629 58.200 -0.174 0.000 1.081 186 S CB -0.037 63.103 63.200 -0.100 0.000 1.054 186 S HN 0.551 nan 8.310 nan 0.000 0.482 187 I N 3.608 123.866 120.570 -0.520 0.000 2.569 187 I HA 0.462 4.632 4.170 0.001 0.000 0.296 187 I C 0.005 175.919 176.117 -0.339 0.000 1.028 187 I CA -0.511 60.548 61.300 -0.403 0.000 1.082 187 I CB 1.982 39.687 38.000 -0.491 0.000 1.264 187 I HN 0.445 nan 8.210 nan 0.000 0.429 188 T N 4.975 119.471 114.554 -0.095 0.000 2.809 188 T HA 0.555 4.905 4.350 0.001 0.000 0.284 188 T C -0.071 174.651 174.700 0.036 0.000 0.992 188 T CA -0.429 61.639 62.100 -0.053 0.000 0.957 188 T CB 1.897 70.738 68.868 -0.045 0.000 0.942 188 T HN 0.222 nan 8.240 nan 0.000 0.439 189 V N 3.425 123.325 119.914 -0.023 0.000 2.612 189 V HA 0.868 4.988 4.120 0.001 0.000 0.301 189 V C 0.302 176.350 176.094 -0.076 0.000 1.046 189 V CA -0.517 61.797 62.300 0.025 0.000 0.946 189 V CB 1.608 33.400 31.823 -0.050 0.000 1.003 189 V HN 1.116 nan 8.190 nan 0.000 0.459 190 S N 0.000 115.833 115.700 0.221 0.000 2.498 190 S HA 0.000 4.470 4.470 0.001 0.000 0.327 190 S CA 0.000 58.424 58.200 0.373 0.000 1.107 190 S CB 0.000 63.347 63.200 0.245 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517