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 1ti6_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.044 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 E N 1.605 121.761 120.200 -0.074 0.000 2.415 2 E HA 0.157 4.507 4.350 -0.000 0.000 0.262 2 E C -0.705 175.776 176.600 -0.198 0.000 1.038 2 E CA 0.681 57.017 56.400 -0.106 0.000 0.921 2 E CB 0.867 30.489 29.700 -0.131 0.000 0.950 2 E HN 0.550 nan 8.360 nan 0.000 0.438 3 Q N 1.689 121.373 119.800 -0.194 0.000 2.399 3 Q HA 0.317 4.657 4.340 -0.000 0.000 0.276 3 Q C -1.285 174.381 176.000 -0.557 0.000 1.098 3 Q CA -0.843 54.739 55.803 -0.367 0.000 0.827 3 Q CB 1.644 30.180 28.738 -0.337 0.000 1.386 3 Q HN 0.520 nan 8.270 nan 0.000 0.443 4 Y N 0.410 120.426 120.300 -0.473 0.000 2.299 4 Y HA 0.373 4.922 4.550 -0.000 0.000 0.326 4 Y C -0.664 174.795 175.900 -0.735 0.000 1.164 4 Y CA -0.029 57.764 58.100 -0.513 0.000 1.234 4 Y CB 0.783 39.051 38.460 -0.321 0.000 1.219 4 Y HN 0.464 nan 8.280 nan 0.000 0.497 5 Y N 1.855 122.094 120.300 -0.102 0.000 2.562 5 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 5 Y C -0.507 175.389 175.900 -0.006 0.000 1.045 5 Y CA -1.258 56.850 58.100 0.013 0.000 1.028 5 Y CB 2.159 40.648 38.460 0.049 0.000 1.297 5 Y HN 0.455 nan 8.280 nan 0.000 0.463 6 M N 2.386 122.173 119.600 0.310 0.000 2.393 6 M HA 0.792 5.272 4.480 -0.000 0.000 0.299 6 M C -2.263 174.176 176.300 0.233 0.000 1.103 6 M CA -0.797 54.683 55.300 0.301 0.000 0.910 6 M CB 1.667 34.470 32.600 0.338 0.000 1.659 6 M HN 0.479 nan 8.290 nan 0.000 0.445 7 V N 5.807 125.833 119.914 0.187 0.000 2.487 7 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 7 V C -0.626 175.478 176.094 0.017 0.000 1.028 7 V CA -0.557 61.796 62.300 0.089 0.000 0.860 7 V CB 1.871 33.741 31.823 0.079 0.000 0.991 7 V HN 0.773 nan 8.190 nan 0.000 0.427 8 I N 3.406 123.897 120.570 -0.132 0.000 2.389 8 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 8 I C -0.568 175.530 176.117 -0.032 0.000 0.999 8 I CA -0.369 60.821 61.300 -0.184 0.000 1.129 8 I CB 1.805 39.635 38.000 -0.283 0.000 1.288 8 I HN 0.521 nan 8.210 nan 0.000 0.444 9 D N 6.364 126.740 120.400 -0.040 0.000 2.422 9 D HA 0.135 4.774 4.640 -0.000 0.000 0.227 9 D C 1.012 177.330 176.300 0.029 0.000 1.190 9 D CA -0.114 53.903 54.000 0.028 0.000 0.905 9 D CB 1.501 42.323 40.800 0.036 0.000 1.034 9 D HN 0.258 nan 8.370 nan 0.000 0.507 10 V N 4.135 124.088 119.914 0.065 0.000 2.332 10 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 10 V C 2.469 178.578 176.094 0.024 0.000 1.055 10 V CA 2.169 64.493 62.300 0.040 0.000 1.038 10 V CB -0.676 31.154 31.823 0.011 0.000 0.651 10 V HN 0.686 nan 8.190 nan 0.000 0.450 11 A N -0.853 121.969 122.820 0.003 0.000 2.178 11 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 11 A C 2.145 179.757 177.584 0.046 0.000 1.157 11 A CA 1.547 53.588 52.037 0.006 0.000 0.689 11 A CB -0.335 18.672 19.000 0.012 0.000 0.787 11 A HN 0.596 nan 8.150 nan 0.000 0.465 12 K N -1.799 118.635 120.400 0.056 0.000 2.358 12 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 12 K C -0.115 176.535 176.600 0.083 0.000 1.025 12 K CA -0.305 56.027 56.287 0.075 0.000 1.104 12 K CB 0.173 32.723 32.500 0.083 0.000 0.855 12 K HN 0.376 nan 8.250 nan 0.000 0.531 13 C N 2.652 122.008 119.300 0.094 0.000 2.585 13 C HA 0.065 4.525 4.460 -0.000 0.000 0.406 13 C C 1.444 176.555 174.990 0.202 0.000 1.312 13 C CA -0.052 59.035 59.018 0.117 0.000 1.924 13 C CB 0.003 27.842 27.740 0.165 0.000 2.578 13 C HN 0.570 nan 8.230 nan 0.000 0.580 14 Q N 1.641 121.485 119.800 0.072 0.000 2.189 14 Q HA 0.208 4.548 4.340 -0.000 0.000 0.223 14 Q C 0.207 176.041 176.000 -0.276 0.000 0.828 14 Q CA 0.256 56.087 55.803 0.045 0.000 0.967 14 Q CB 0.085 28.854 28.738 0.052 0.000 1.139 14 Q HN 0.750 nan 8.270 nan 0.000 0.497 15 D N 0.172 120.305 120.400 -0.446 0.000 2.800 15 D HA -0.197 4.443 4.640 -0.000 0.000 0.232 15 D C 0.497 176.637 176.300 -0.267 0.000 1.137 15 D CA 1.005 54.652 54.000 -0.589 0.000 0.718 15 D CB -1.393 38.574 40.800 -1.388 0.000 1.084 15 D HN 0.672 nan 8.370 nan 0.000 0.432 16 C N -1.389 117.833 119.300 -0.129 0.000 2.500 16 C HA 0.200 4.660 4.460 -0.000 0.000 0.273 16 C C 1.464 176.441 174.990 -0.021 0.000 1.428 16 C CA 0.287 59.270 59.018 -0.058 0.000 1.766 16 C CB -0.916 26.808 27.740 -0.027 0.000 1.817 16 C HN 0.632 nan 8.230 nan 0.000 0.543 17 N N 1.164 119.859 118.700 -0.007 0.000 2.776 17 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 17 N C 0.078 175.641 175.510 0.088 0.000 1.112 17 N CA 0.800 53.896 53.050 0.076 0.000 0.733 17 N CB -1.379 37.181 38.487 0.123 0.000 1.097 17 N HN 0.633 nan 8.380 nan 0.000 0.558 18 N N 0.498 119.227 118.700 0.048 0.000 2.223 18 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 18 N C 1.795 177.330 175.510 0.043 0.000 1.016 18 N CA 1.553 54.618 53.050 0.024 0.000 0.863 18 N CB -0.284 38.203 38.487 0.001 0.000 0.983 18 N HN 0.485 nan 8.380 nan 0.000 0.429 19 C N 0.204 119.562 119.300 0.097 0.000 2.437 19 C HA -0.129 4.331 4.460 -0.000 0.000 0.284 19 C C 2.352 177.423 174.990 0.136 0.000 1.208 19 C CA 0.137 59.218 59.018 0.106 0.000 1.764 19 C CB -1.644 26.207 27.740 0.184 0.000 2.039 19 C HN 0.367 nan 8.230 nan 0.000 0.444 20 F N 1.484 121.430 119.950 -0.006 0.000 2.063 20 F HA -0.257 4.269 4.527 -0.000 0.000 0.298 20 F C 2.399 178.163 175.800 -0.060 0.000 1.105 20 F CA 2.227 60.209 58.000 -0.029 0.000 1.215 20 F CB -0.847 38.138 39.000 -0.026 0.000 0.972 20 F HN 0.111 nan 8.300 nan 0.000 0.483 21 M N 0.322 119.861 119.600 -0.103 0.000 2.279 21 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 21 M C 2.332 178.531 176.300 -0.170 0.000 1.062 21 M CA 1.557 56.718 55.300 -0.231 0.000 1.099 21 M CB -1.190 31.329 32.600 -0.134 0.000 1.394 21 M HN 0.200 nan 8.290 nan 0.000 0.426 22 G N -1.291 107.456 108.800 -0.088 0.000 2.404 22 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.215 22 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.215 22 G C 1.638 176.471 174.900 -0.113 0.000 1.174 22 G CA 0.970 46.020 45.100 -0.083 0.000 0.780 22 G HN 0.505 nan 8.290 nan 0.000 0.537 23 C N 0.577 119.838 119.300 -0.065 0.000 2.413 23 C HA -0.022 4.438 4.460 -0.000 0.000 0.277 23 C C 3.076 177.973 174.990 -0.154 0.000 1.228 23 C CA 1.226 60.234 59.018 -0.017 0.000 1.731 23 C CB -0.775 26.980 27.740 0.025 0.000 2.042 23 C HN 0.465 nan 8.230 nan 0.000 0.468 24 M N 0.248 119.685 119.600 -0.271 0.000 2.106 24 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 24 M C 1.825 177.981 176.300 -0.239 0.000 1.068 24 M CA 2.248 57.351 55.300 -0.327 0.000 1.100 24 M CB -1.012 31.315 32.600 -0.455 0.000 1.351 24 M HN 0.460 nan 8.290 nan 0.000 0.404 25 D N 0.237 120.512 120.400 -0.208 0.000 2.144 25 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 25 D C 1.837 178.044 176.300 -0.155 0.000 0.984 25 D CA 1.411 55.315 54.000 -0.159 0.000 0.834 25 D CB 0.103 40.826 40.800 -0.127 0.000 0.955 25 D HN 0.255 nan 8.370 nan 0.000 0.465 26 E N -1.241 118.823 120.200 -0.227 0.000 2.170 26 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 26 E C 1.366 177.796 176.600 -0.284 0.000 0.981 26 E CA 1.126 57.343 56.400 -0.306 0.000 0.830 26 E CB 0.050 29.406 29.700 -0.574 0.000 0.775 26 E HN 0.471 nan 8.360 nan 0.000 0.470 27 H N -1.305 117.745 119.070 -0.033 0.000 3.058 27 H HA 0.174 4.730 4.556 -0.000 0.000 0.258 27 H C 1.415 176.639 175.328 -0.173 0.000 1.015 27 H CA 0.313 56.326 56.048 -0.058 0.000 1.210 27 H CB 0.470 30.079 29.762 -0.255 0.000 1.481 27 H HN 0.137 nan 8.280 nan 0.000 0.492 28 E N 1.579 121.700 120.200 -0.132 0.000 2.047 28 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 28 E C 1.635 178.151 176.600 -0.140 0.000 0.987 28 E CA 0.612 56.910 56.400 -0.169 0.000 0.799 28 E CB 0.147 29.724 29.700 -0.206 0.000 0.752 28 E HN 0.350 nan 8.360 nan 0.000 0.449 29 L N 0.964 122.104 121.223 -0.138 0.000 2.640 29 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 29 L C -0.050 176.706 176.870 -0.190 0.000 1.123 29 L CA -0.074 54.679 54.840 -0.144 0.000 0.900 29 L CB 0.233 42.215 42.059 -0.128 0.000 1.146 29 L HN -0.076 nan 8.230 nan 0.000 0.484 30 N N 0.443 119.007 118.700 -0.227 0.000 2.319 30 N HA 0.347 5.087 4.740 -0.000 0.000 0.305 30 N C -0.888 174.311 175.510 -0.517 0.000 1.103 30 N CA -0.375 52.403 53.050 -0.453 0.000 0.815 30 N CB 1.914 40.052 38.487 -0.581 0.000 1.288 30 N HN 0.011 nan 8.380 nan 0.000 0.493 31 E N 0.440 120.232 120.200 -0.680 0.000 2.187 31 E HA 0.329 4.679 4.350 -0.000 0.000 0.268 31 E C -0.960 175.238 176.600 -0.669 0.000 0.896 31 E CA -0.510 55.618 56.400 -0.453 0.000 0.766 31 E CB 1.689 31.241 29.700 -0.247 0.000 1.142 31 E HN 0.423 nan 8.360 nan 0.000 0.408 32 W N 4.188 125.484 121.300 -0.007 0.000 2.453 32 W HA 0.309 4.969 4.660 -0.000 0.000 0.298 32 W C -2.276 174.326 176.519 0.138 0.000 0.983 32 W CA -2.072 55.278 57.345 0.009 0.000 1.600 32 W CB 0.958 30.311 29.460 -0.178 0.000 1.430 32 W HN 0.317 nan 8.180 nan 0.000 0.422 33 P HA -0.023 nan 4.420 nan 0.000 0.257 33 P C 1.043 178.464 177.300 0.201 0.000 1.162 33 P CA 2.084 65.292 63.100 0.180 0.000 0.762 33 P CB 0.543 32.315 31.700 0.120 0.000 0.753 34 G N 1.807 110.655 108.800 0.079 0.000 2.258 34 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.233 34 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.233 34 G C 0.586 175.357 174.900 -0.216 0.000 1.006 34 G CA 0.061 45.098 45.100 -0.104 0.000 0.620 34 G HN 0.494 nan 8.290 nan 0.000 0.511 35 Y N -0.020 120.363 120.300 0.139 0.000 2.569 35 Y HA 0.579 5.129 4.550 -0.000 0.000 0.278 35 Y C 1.478 177.430 175.900 0.087 0.000 1.130 35 Y CA 1.072 59.243 58.100 0.118 0.000 1.280 35 Y CB 0.689 39.219 38.460 0.117 0.000 1.379 35 Y HN 0.431 nan 8.280 nan 0.000 0.508 36 T N -0.577 114.164 114.554 0.311 0.000 2.893 36 T HA 0.680 5.030 4.350 -0.000 0.000 0.337 36 T C -1.341 173.483 174.700 0.206 0.000 1.587 36 T CA -0.369 61.855 62.100 0.207 0.000 1.066 36 T CB 0.706 69.689 68.868 0.192 0.000 1.414 36 T HN 0.301 nan 8.240 nan 0.000 0.488 37 A N 2.090 124.991 122.820 0.136 0.000 2.249 37 A HA 0.779 5.099 4.320 -0.000 0.000 0.281 37 A C 0.825 178.481 177.584 0.120 0.000 1.127 37 A CA 0.079 52.163 52.037 0.079 0.000 0.833 37 A CB -0.063 18.955 19.000 0.029 0.000 1.140 37 A HN 1.677 nan 8.150 nan 0.000 0.502 38 S N 0.198 115.917 115.700 0.031 0.000 2.568 38 S HA 0.290 4.760 4.470 -0.000 0.000 0.282 38 S C 0.346 174.977 174.600 0.052 0.000 1.338 38 S CA -0.182 58.029 58.200 0.018 0.000 1.045 38 S CB -0.015 63.143 63.200 -0.071 0.000 0.873 38 S HN 0.824 nan 8.310 nan 0.000 0.516 39 M N 2.075 121.671 119.600 -0.006 0.000 2.243 39 M HA 0.140 4.620 4.480 -0.000 0.000 0.341 39 M C 0.116 176.286 176.300 -0.216 0.000 1.130 39 M CA -0.126 55.110 55.300 -0.107 0.000 1.162 39 M CB 0.628 32.901 32.600 -0.545 0.000 1.497 39 M HN 0.917 nan 8.290 nan 0.000 0.456 40 Q N 3.679 123.246 119.800 -0.388 0.000 2.256 40 Q HA 0.274 4.614 4.340 -0.000 0.000 0.254 40 Q C -0.919 174.807 176.000 -0.457 0.000 0.916 40 Q CA -0.521 54.968 55.803 -0.523 0.000 0.932 40 Q CB 0.958 29.182 28.738 -0.856 0.000 1.207 40 Q HN 0.714 nan 8.270 nan 0.000 0.426 41 R N 1.798 122.142 120.500 -0.260 0.000 2.502 41 R HA 0.090 4.430 4.340 -0.000 0.000 0.292 41 R C 0.884 177.130 176.300 -0.090 0.000 0.998 41 R CA 1.462 57.462 56.100 -0.167 0.000 1.056 41 R CB 0.189 30.419 30.300 -0.116 0.000 0.939 41 R HN 1.053 nan 8.270 nan 0.000 0.411 42 G N 1.252 110.046 108.800 -0.010 0.000 2.259 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 42 G C 0.046 175.043 174.900 0.162 0.000 1.001 42 G CA -0.415 44.746 45.100 0.102 0.000 0.627 42 G HN 0.734 nan 8.290 nan 0.000 0.501 43 H N 0.590 119.620 119.070 -0.067 0.000 2.757 43 H HA 0.476 5.032 4.556 -0.000 0.000 0.370 43 H C 0.594 175.700 175.328 -0.369 0.000 1.172 43 H CA 0.024 55.877 56.048 -0.324 0.000 1.426 43 H CB 0.450 30.125 29.762 -0.145 0.000 1.438 43 H HN 0.154 nan 8.280 nan 0.000 0.612 44 R N 2.596 122.632 120.500 -0.773 0.000 2.681 44 R HA -0.006 4.334 4.340 -0.000 0.000 0.277 44 R C -0.037 176.239 176.300 -0.040 0.000 1.563 44 R CA -0.378 55.529 56.100 -0.322 0.000 1.673 44 R CB 0.308 30.443 30.300 -0.274 0.000 1.258 44 R HN 0.674 nan 8.270 nan 0.000 0.650 45 W N 0.689 121.918 121.300 -0.118 0.000 2.325 45 W HA -0.136 4.524 4.660 0.000 0.000 0.299 45 W C 0.958 177.519 176.519 0.070 0.000 1.215 45 W CA 0.605 57.969 57.345 0.031 0.000 1.244 45 W CB -0.127 29.359 29.460 0.042 0.000 1.140 45 W HN 0.220 nan 8.180 nan 0.000 0.523 46 M N 1.683 121.457 119.600 0.290 0.000 2.047 46 M HA 0.243 4.722 4.480 -0.000 0.000 0.342 46 M C -0.931 175.360 176.300 -0.013 0.000 1.058 46 M CA -0.477 54.929 55.300 0.177 0.000 0.991 46 M CB 0.287 33.017 32.600 0.217 0.000 1.474 46 M HN -0.232 nan 8.290 nan 0.000 0.419 47 N N 5.902 124.613 118.700 0.018 0.000 2.501 47 N HA 0.353 5.093 4.740 -0.000 0.000 0.245 47 N C -1.504 173.979 175.510 -0.045 0.000 0.974 47 N CA -0.255 52.760 53.050 -0.058 0.000 0.941 47 N CB 0.578 39.106 38.487 0.068 0.000 1.122 47 N HN 0.827 nan 8.380 nan 0.000 0.507 48 I N 3.095 123.599 120.570 -0.109 0.000 2.294 48 I HA 0.096 4.266 4.170 -0.000 0.000 0.295 48 I C 0.557 176.676 176.117 0.004 0.000 1.098 48 I CA -0.454 60.817 61.300 -0.048 0.000 1.277 48 I CB 0.341 38.300 38.000 -0.068 0.000 1.434 48 I HN 0.180 nan 8.210 nan 0.000 0.498 49 E N 7.144 127.344 120.200 0.000 0.000 2.373 49 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 49 E C -0.263 176.504 176.600 0.277 0.000 1.032 49 E CA -0.171 56.289 56.400 0.100 0.000 0.889 49 E CB 1.033 30.759 29.700 0.045 0.000 0.984 49 E HN 0.474 nan 8.360 nan 0.000 0.425 50 R N 2.111 122.828 120.500 0.362 0.000 2.599 50 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 50 R C 0.135 176.585 176.300 0.251 0.000 0.963 50 R CA -0.712 55.626 56.100 0.396 0.000 0.883 50 R CB 2.319 32.843 30.300 0.372 0.000 1.171 50 R HN 0.253 nan 8.270 nan 0.000 0.450 51 R N 2.293 122.851 120.500 0.096 0.000 2.510 51 R HA 0.179 4.519 4.340 -0.000 0.000 0.294 51 R C -1.063 175.141 176.300 -0.161 0.000 1.056 51 R CA -0.385 55.640 56.100 -0.126 0.000 0.918 51 R CB 1.677 31.661 30.300 -0.525 0.000 1.187 51 R HN 0.702 nan 8.270 nan 0.000 0.437 52 E N 3.317 123.452 120.200 -0.109 0.000 2.313 52 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 52 E C -0.484 176.062 176.600 -0.091 0.000 1.038 52 E CA -0.508 55.842 56.400 -0.084 0.000 0.863 52 E CB 1.579 31.255 29.700 -0.039 0.000 1.060 52 E HN 0.367 nan 8.360 nan 0.000 0.402 53 R N 0.622 121.091 120.500 -0.052 0.000 2.795 53 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 53 R C -0.042 176.226 176.300 -0.052 0.000 0.981 53 R CA -0.430 55.627 56.100 -0.072 0.000 0.917 53 R CB 2.021 32.310 30.300 -0.018 0.000 1.202 53 R HN 0.788 nan 8.270 nan 0.000 0.469 54 G N 0.737 109.432 108.800 -0.175 0.000 2.698 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.233 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.233 54 G C -0.586 174.279 174.900 -0.058 0.000 1.352 54 G CA -0.186 44.826 45.100 -0.146 0.000 0.879 54 G HN 0.835 nan 8.290 nan 0.000 0.567 55 T N -3.138 111.393 114.554 -0.038 0.000 2.903 55 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 55 T C -0.276 174.432 174.700 0.012 0.000 1.093 55 T CA -0.042 62.059 62.100 0.001 0.000 1.002 55 T CB 2.049 70.913 68.868 -0.006 0.000 1.127 55 T HN 1.722 nan 8.240 nan 0.000 0.488 56 Y N 4.038 124.310 120.300 -0.046 0.000 2.811 56 Y HA 0.264 4.813 4.550 -0.000 0.000 0.334 56 Y C -1.304 174.554 175.900 -0.070 0.000 1.247 56 Y CA -0.845 57.224 58.100 -0.052 0.000 1.526 56 Y CB 0.766 39.203 38.460 -0.038 0.000 1.284 56 Y HN 0.522 nan 8.280 nan 0.000 0.586 57 P HA 0.154 nan 4.420 nan 0.000 0.268 57 P C -0.454 176.541 177.300 -0.509 0.000 1.329 57 P CA 0.407 62.823 63.100 -1.139 0.000 0.899 57 P CB 0.410 31.301 31.700 -1.348 0.000 1.378 58 R N 1.101 121.404 120.500 -0.328 0.000 2.935 58 R HA 0.203 4.543 4.340 -0.000 0.000 0.354 58 R C 0.188 176.455 176.300 -0.055 0.000 1.206 58 R CA -0.278 55.690 56.100 -0.220 0.000 1.082 58 R CB -0.138 30.020 30.300 -0.237 0.000 1.431 58 R HN 0.390 nan 8.270 nan 0.000 0.582 59 N N 0.164 118.838 118.700 -0.044 0.000 2.447 59 N HA 0.279 5.019 4.740 -0.000 0.000 0.271 59 N C -0.600 174.928 175.510 0.030 0.000 1.226 59 N CA -0.673 52.406 53.050 0.048 0.000 0.980 59 N CB 0.819 39.324 38.487 0.031 0.000 1.206 59 N HN -0.031 nan 8.380 nan 0.000 0.558 60 D N -1.445 118.990 120.400 0.058 0.000 2.692 60 D HA 0.467 5.107 4.640 -0.000 0.000 0.303 60 D C -1.357 174.926 176.300 -0.027 0.000 1.278 60 D CA -0.653 53.345 54.000 -0.003 0.000 0.852 60 D CB 0.921 41.696 40.800 -0.042 0.000 1.375 60 D HN 0.660 nan 8.370 nan 0.000 0.453 61 I N -0.356 120.159 120.570 -0.092 0.000 2.775 61 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 61 I C -1.911 174.007 176.117 -0.333 0.000 1.287 61 I CA -0.543 60.637 61.300 -0.201 0.000 1.029 61 I CB 1.798 39.671 38.000 -0.211 0.000 1.282 61 I HN 0.383 nan 8.210 nan 0.000 0.426 62 N N 5.120 123.585 118.700 -0.391 0.000 2.284 62 N HA 0.492 5.232 4.740 -0.000 0.000 0.289 62 N C -1.968 173.349 175.510 -0.323 0.000 1.179 62 N CA -0.411 52.443 53.050 -0.327 0.000 0.774 62 N CB 2.182 40.635 38.487 -0.057 0.000 1.548 62 N HN 0.410 nan 8.380 nan 0.000 0.473 63 Y N -0.196 120.191 120.300 0.145 0.000 2.524 63 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 63 Y C 0.432 176.238 175.900 -0.157 0.000 1.012 63 Y CA -0.943 57.192 58.100 0.059 0.000 1.068 63 Y CB 2.235 40.711 38.460 0.027 0.000 1.249 63 Y HN 0.180 nan 8.280 nan 0.000 0.468 64 R N 2.885 123.238 120.500 -0.246 0.000 2.472 64 R HA 0.418 4.758 4.340 -0.000 0.000 0.294 64 R C -3.247 172.947 176.300 -0.177 0.000 1.243 64 R CA -1.953 53.881 56.100 -0.444 0.000 1.023 64 R CB 1.218 30.771 30.300 -1.245 0.000 1.157 64 R HN 0.342 nan 8.270 nan 0.000 0.530 65 P HA 0.065 nan 4.420 nan 0.000 0.267 65 P C -1.075 176.327 177.300 0.170 0.000 1.205 65 P CA 0.278 63.435 63.100 0.094 0.000 0.765 65 P CB 1.037 32.817 31.700 0.134 0.000 0.828 66 T N 5.810 120.440 114.554 0.128 0.000 2.991 66 T HA 0.359 4.709 4.350 -0.000 0.000 0.347 66 T C -2.319 172.476 174.700 0.158 0.000 1.122 66 T CA -1.347 60.849 62.100 0.159 0.000 1.062 66 T CB 1.090 70.005 68.868 0.080 0.000 1.043 66 T HN 0.300 nan 8.240 nan 0.000 0.491 67 P HA 0.392 nan 4.420 nan 0.000 0.341 67 P C -0.079 177.278 177.300 0.096 0.000 1.297 67 P CA -0.706 62.493 63.100 0.165 0.000 0.761 67 P CB 0.903 32.716 31.700 0.189 0.000 1.574 68 C N 0.752 120.091 119.300 0.063 0.000 2.644 68 C HA 0.176 4.636 4.460 -0.000 0.000 0.417 68 C C 2.270 177.216 174.990 -0.074 0.000 1.304 68 C CA -0.325 58.616 59.018 -0.128 0.000 2.035 68 C CB -1.302 26.150 27.740 -0.481 0.000 2.673 68 C HN 0.347 nan 8.230 nan 0.000 0.602 69 M N 2.587 122.054 119.600 -0.221 0.000 2.492 69 M HA 0.030 4.509 4.480 -0.000 0.000 0.262 69 M C 0.967 177.238 176.300 -0.049 0.000 1.090 69 M CA 0.878 56.054 55.300 -0.207 0.000 1.110 69 M CB -1.459 30.818 32.600 -0.540 0.000 1.407 69 M HN 0.920 nan 8.290 nan 0.000 0.470 70 H N -0.636 118.368 119.070 -0.110 0.000 2.557 70 H HA -0.147 4.409 4.556 -0.000 0.000 0.319 70 H C 0.461 175.750 175.328 -0.064 0.000 1.102 70 H CA 0.345 56.348 56.048 -0.075 0.000 1.126 70 H CB -2.174 27.557 29.762 -0.052 0.000 1.498 70 H HN 0.562 nan 8.280 nan 0.000 0.411 71 C N -1.323 117.968 119.300 -0.016 0.000 2.665 71 C HA 0.016 4.476 4.460 -0.000 0.000 0.416 71 C C 2.118 177.131 174.990 0.039 0.000 1.305 71 C CA -0.410 58.612 59.018 0.007 0.000 1.903 71 C CB 0.760 28.506 27.740 0.009 0.000 2.704 71 C HN 0.679 nan 8.230 nan 0.000 0.629 72 E N 0.602 120.835 120.200 0.055 0.000 2.204 72 E HA -0.149 4.200 4.350 -0.000 0.000 0.194 72 E C 0.861 177.495 176.600 0.055 0.000 0.989 72 E CA 0.911 57.349 56.400 0.063 0.000 0.824 72 E CB -0.044 29.708 29.700 0.087 0.000 0.756 72 E HN 0.793 nan 8.360 nan 0.000 0.477 73 N N 0.370 119.104 118.700 0.056 0.000 2.886 73 N HA 0.256 4.995 4.740 -0.000 0.000 0.285 73 N C -1.274 174.267 175.510 0.051 0.000 1.706 73 N CA -0.362 52.719 53.050 0.052 0.000 0.904 73 N CB 0.625 39.145 38.487 0.055 0.000 1.224 73 N HN -0.054 nan 8.380 nan 0.000 0.488 74 A N 2.038 124.882 122.820 0.040 0.000 2.454 74 A HA 0.273 4.593 4.320 -0.000 0.000 0.260 74 A C -1.540 176.061 177.584 0.030 0.000 1.106 74 A CA -0.978 51.079 52.037 0.033 0.000 0.780 74 A CB 0.423 19.427 19.000 0.007 0.000 1.044 74 A HN 0.447 nan 8.150 nan 0.000 0.498 75 P HA -0.095 nan 4.420 nan 0.000 0.219 75 P C 1.259 178.566 177.300 0.012 0.000 1.150 75 P CA 1.201 64.314 63.100 0.023 0.000 0.814 75 P CB -0.086 31.629 31.700 0.024 0.000 0.787 76 C N -1.055 118.248 119.300 0.005 0.000 2.440 76 C HA -0.130 4.330 4.460 -0.000 0.000 0.282 76 C C 2.596 177.589 174.990 0.005 0.000 1.223 76 C CA 0.626 59.641 59.018 -0.005 0.000 1.744 76 C CB -1.788 25.936 27.740 -0.026 0.000 2.061 76 C HN 0.090 nan 8.230 nan 0.000 0.456 77 V N 2.232 122.150 119.914 0.006 0.000 2.250 77 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 77 V C 2.912 179.022 176.094 0.028 0.000 1.065 77 V CA 2.691 65.006 62.300 0.024 0.000 1.039 77 V CB -1.645 30.195 31.823 0.028 0.000 0.647 77 V HN 0.685 nan 8.190 nan 0.000 0.446 78 A N -0.523 122.311 122.820 0.023 0.000 1.892 78 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 78 A C 2.032 179.627 177.584 0.017 0.000 1.188 78 A CA 2.086 54.136 52.037 0.022 0.000 0.631 78 A CB -0.332 18.680 19.000 0.020 0.000 0.822 78 A HN 0.617 nan 8.150 nan 0.000 0.447 79 K N -0.950 119.458 120.400 0.013 0.000 2.593 79 K HA 0.206 4.526 4.320 -0.000 0.000 0.208 79 K C 1.037 177.644 176.600 0.012 0.000 1.051 79 K CA 0.425 56.717 56.287 0.010 0.000 1.111 79 K CB 0.493 32.994 32.500 0.003 0.000 0.849 79 K HN 0.371 nan 8.250 nan 0.000 0.479 80 G N 1.222 110.033 108.800 0.018 0.000 3.042 80 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.212 80 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.212 80 G C 0.621 175.539 174.900 0.030 0.000 1.166 80 G CA -0.247 44.867 45.100 0.024 0.000 0.767 80 G HN 0.402 nan 8.290 nan 0.000 0.546 81 N N -0.216 118.500 118.700 0.027 0.000 2.708 81 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 81 N C 1.456 176.985 175.510 0.032 0.000 1.097 81 N CA 1.570 54.636 53.050 0.026 0.000 0.710 81 N CB -1.278 37.221 38.487 0.021 0.000 1.032 81 N HN 1.078 nan 8.380 nan 0.000 0.551 82 G N -2.080 106.746 108.800 0.043 0.000 2.195 82 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 82 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 82 G C 0.956 175.899 174.900 0.073 0.000 0.984 82 G CA 1.059 46.191 45.100 0.053 0.000 0.633 82 G HN 1.134 nan 8.290 nan 0.000 0.525 83 A N -0.728 122.132 122.820 0.067 0.000 2.119 83 A HA 0.591 4.911 4.320 -0.000 0.000 0.217 83 A C 1.007 178.649 177.584 0.098 0.000 1.153 83 A CA 1.726 53.808 52.037 0.075 0.000 0.692 83 A CB 0.205 19.240 19.000 0.059 0.000 0.799 83 A HN 1.168 nan 8.150 nan 0.000 0.458 84 V N -0.088 119.884 119.914 0.097 0.000 2.709 84 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 84 V C -0.773 175.404 176.094 0.138 0.000 1.062 84 V CA -0.851 61.489 62.300 0.067 0.000 0.901 84 V CB 1.280 33.098 31.823 -0.007 0.000 1.003 84 V HN 0.450 nan 8.190 nan 0.000 0.425 85 Y N 1.109 121.410 120.300 0.002 0.000 2.605 85 Y HA 0.806 5.356 4.550 -0.000 0.000 0.343 85 Y C -0.570 175.343 175.900 0.022 0.000 1.036 85 Y CA -1.359 56.746 58.100 0.009 0.000 1.065 85 Y CB 1.780 40.243 38.460 0.005 0.000 1.288 85 Y HN 0.597 nan 8.280 nan 0.000 0.481 86 Q N 2.549 122.426 119.800 0.129 0.000 2.333 86 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 86 Q C -1.081 175.010 176.000 0.152 0.000 1.012 86 Q CA -0.907 54.928 55.803 0.054 0.000 0.824 86 Q CB 1.417 30.188 28.738 0.056 0.000 1.290 86 Q HN 0.894 nan 8.270 nan 0.000 0.449 87 R N 2.233 122.801 120.500 0.113 0.000 2.543 87 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 87 R C 0.555 176.911 176.300 0.093 0.000 1.067 87 R CA -0.471 55.721 56.100 0.154 0.000 1.142 87 R CB 0.670 31.067 30.300 0.162 0.000 1.110 87 R HN 0.735 nan 8.270 nan 0.000 0.549 88 E N 1.054 121.303 120.200 0.081 0.000 2.204 88 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 88 E C 0.595 177.201 176.600 0.011 0.000 0.990 88 E CA 1.425 57.851 56.400 0.042 0.000 0.821 88 E CB 0.013 29.733 29.700 0.034 0.000 0.750 88 E HN 0.579 nan 8.360 nan 0.000 0.477 89 D N -0.960 119.453 120.400 0.023 0.000 2.349 89 D HA 0.028 4.668 4.640 -0.000 0.000 0.224 89 D C 1.287 177.571 176.300 -0.027 0.000 1.029 89 D CA 0.737 54.715 54.000 -0.037 0.000 0.879 89 D CB 0.334 41.139 40.800 0.008 0.000 0.906 89 D HN 0.205 nan 8.370 nan 0.000 0.528 90 G N 0.252 109.052 108.800 0.000 0.000 2.258 90 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.233 90 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.233 90 G C 0.248 175.165 174.900 0.029 0.000 1.006 90 G CA -0.029 45.059 45.100 -0.019 0.000 0.620 90 G HN 0.418 nan 8.290 nan 0.000 0.511 91 I N 1.976 122.577 120.570 0.052 0.000 2.598 91 I HA 0.265 4.434 4.170 -0.000 0.000 0.284 91 I C 0.659 176.833 176.117 0.095 0.000 1.140 91 I CA -0.086 61.238 61.300 0.041 0.000 1.420 91 I CB 1.103 39.107 38.000 0.006 0.000 1.387 91 I HN -0.073 nan 8.210 nan 0.000 0.553 92 V N 8.374 128.462 119.914 0.289 0.000 2.383 92 V HA 0.398 4.518 4.120 -0.000 0.000 0.275 92 V C 0.160 176.175 176.094 -0.132 0.000 1.036 92 V CA -0.372 61.924 62.300 -0.007 0.000 0.889 92 V CB 1.174 32.956 31.823 -0.068 0.000 0.985 92 V HN 0.465 nan 8.190 nan 0.000 0.459 93 L N 5.605 126.582 121.223 -0.410 0.000 2.370 93 L HA 0.624 4.964 4.340 -0.000 0.000 0.266 93 L C -0.512 176.125 176.870 -0.388 0.000 1.002 93 L CA -0.671 53.920 54.840 -0.415 0.000 0.818 93 L CB 2.535 44.311 42.059 -0.472 0.000 1.325 93 L HN 0.431 nan 8.230 nan 0.000 0.418 94 I N 1.591 122.048 120.570 -0.188 0.000 2.395 94 I HA 0.097 4.266 4.170 -0.000 0.000 0.289 94 I C 0.121 176.256 176.117 0.032 0.000 1.023 94 I CA -0.213 61.042 61.300 -0.075 0.000 1.350 94 I CB 1.184 39.131 38.000 -0.087 0.000 1.409 94 I HN 0.565 nan 8.210 nan 0.000 0.507 95 D N 8.982 129.459 120.400 0.128 0.000 2.338 95 D HA 0.104 4.744 4.640 -0.000 0.000 0.255 95 D C -1.717 174.625 176.300 0.070 0.000 1.237 95 D CA -1.719 52.374 54.000 0.155 0.000 0.883 95 D CB 1.607 42.493 40.800 0.144 0.000 1.087 95 D HN 0.218 nan 8.370 nan 0.000 0.485 96 P HA -0.149 nan 4.420 nan 0.000 0.218 96 P C 0.812 178.126 177.300 0.023 0.000 1.146 96 P CA 1.069 64.188 63.100 0.032 0.000 0.820 96 P CB 0.479 32.207 31.700 0.047 0.000 0.778 97 E N -0.786 119.429 120.200 0.026 0.000 2.132 97 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 97 E C 1.796 178.412 176.600 0.027 0.000 0.951 97 E CA 0.717 57.129 56.400 0.020 0.000 0.843 97 E CB -0.381 29.326 29.700 0.012 0.000 0.807 97 E HN 0.302 nan 8.360 nan 0.000 0.467 98 K N 1.063 121.482 120.400 0.033 0.000 2.211 98 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 98 K C 1.947 178.578 176.600 0.052 0.000 1.050 98 K CA 0.966 57.276 56.287 0.038 0.000 0.945 98 K CB 0.015 32.538 32.500 0.038 0.000 0.732 98 K HN -0.007 nan 8.250 nan 0.000 0.451 99 A N 1.610 124.463 122.820 0.056 0.000 2.119 99 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 99 A C 0.384 178.029 177.584 0.101 0.000 1.152 99 A CA 0.369 52.452 52.037 0.075 0.000 0.708 99 A CB -0.099 18.938 19.000 0.062 0.000 0.805 99 A HN 0.127 nan 8.150 nan 0.000 0.460 100 K N -0.428 120.014 120.400 0.069 0.000 2.511 100 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 100 K C 1.114 177.805 176.600 0.152 0.000 1.008 100 K CA 0.742 57.075 56.287 0.077 0.000 1.050 100 K CB -0.011 32.512 32.500 0.038 0.000 0.889 100 K HN 0.609 nan 8.250 nan 0.000 0.484 101 G N 2.714 111.680 108.800 0.276 0.000 2.159 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.256 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.256 101 G C -0.306 174.752 174.900 0.264 0.000 0.977 101 G CA 0.091 45.375 45.100 0.306 0.000 0.652 101 G HN 0.569 nan 8.290 nan 0.000 0.531 102 K N 0.355 120.947 120.400 0.320 0.000 2.484 102 K HA 0.383 4.703 4.320 -0.000 0.000 0.226 102 K C 1.105 177.782 176.600 0.128 0.000 1.031 102 K CA -0.579 55.804 56.287 0.161 0.000 1.026 102 K CB 0.991 33.567 32.500 0.125 0.000 1.412 102 K HN 0.166 nan 8.250 nan 0.000 0.492 103 K N 1.094 121.350 120.400 -0.240 0.000 2.217 103 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 103 K C 0.828 177.307 176.600 -0.202 0.000 1.051 103 K CA 1.177 57.153 56.287 -0.519 0.000 0.952 103 K CB 0.241 32.181 32.500 -0.933 0.000 0.736 103 K HN 0.345 nan 8.250 nan 0.000 0.453 104 E N 1.390 121.510 120.200 -0.133 0.000 2.331 104 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 104 E C 1.655 178.231 176.600 -0.040 0.000 1.008 104 E CA 0.626 56.977 56.400 -0.082 0.000 0.843 104 E CB -0.347 29.318 29.700 -0.058 0.000 0.761 104 E HN 0.222 nan 8.360 nan 0.000 0.507 105 L N 0.206 121.428 121.223 -0.003 0.000 2.131 105 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 105 L C 2.004 178.874 176.870 0.000 0.000 1.092 105 L CA 0.963 55.814 54.840 0.018 0.000 0.759 105 L CB -0.192 41.905 42.059 0.064 0.000 0.903 105 L HN 0.255 nan 8.230 nan 0.000 0.435 106 L N -0.754 120.467 121.223 -0.003 0.000 2.127 106 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 106 L C 1.840 178.676 176.870 -0.057 0.000 1.089 106 L CA 1.159 55.979 54.840 -0.034 0.000 0.757 106 L CB -0.648 41.386 42.059 -0.043 0.000 0.899 106 L HN 0.331 nan 8.230 nan 0.000 0.434 107 D N -0.632 119.735 120.400 -0.055 0.000 2.347 107 D HA -0.094 4.546 4.640 -0.000 0.000 0.215 107 D C 2.007 178.281 176.300 -0.043 0.000 0.976 107 D CA 1.508 55.475 54.000 -0.055 0.000 0.884 107 D CB 0.056 40.822 40.800 -0.057 0.000 0.915 107 D HN 0.439 nan 8.370 nan 0.000 0.526 108 T N -2.169 112.366 114.554 -0.032 0.000 3.160 108 T HA -0.008 4.341 4.350 -0.000 0.000 0.257 108 T C 1.010 175.699 174.700 -0.018 0.000 1.147 108 T CA -0.234 61.853 62.100 -0.022 0.000 1.064 108 T CB -0.457 68.403 68.868 -0.013 0.000 0.949 108 T HN -0.025 nan 8.240 nan 0.000 0.526 109 C N 3.142 122.428 119.300 -0.024 0.000 2.265 109 C HA 0.506 4.966 4.460 -0.000 0.000 0.332 109 C C -1.023 173.948 174.990 -0.031 0.000 1.248 109 C CA -1.582 57.434 59.018 -0.003 0.000 1.727 109 C CB 0.975 28.713 27.740 -0.003 0.000 2.348 109 C HN 0.386 nan 8.230 nan 0.000 0.519 110 P HA 0.014 nan 4.420 nan 0.000 0.227 110 P C 0.349 177.474 177.300 -0.292 0.000 1.161 110 P CA 1.111 64.082 63.100 -0.215 0.000 0.788 110 P CB 0.068 31.568 31.700 -0.334 0.000 0.822 111 Y N -0.998 119.284 120.300 -0.030 0.000 2.523 111 Y HA 0.308 4.858 4.550 -0.000 0.000 0.279 111 Y C 1.756 177.633 175.900 -0.038 0.000 1.139 111 Y CA 0.459 58.546 58.100 -0.021 0.000 1.296 111 Y CB -0.710 37.744 38.460 -0.010 0.000 1.045 111 Y HN -0.085 nan 8.280 nan 0.000 0.538 112 G N 1.050 109.879 108.800 0.048 0.000 2.323 112 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 112 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 112 G C 0.767 175.618 174.900 -0.081 0.000 1.040 112 G CA 0.638 45.708 45.100 -0.051 0.000 0.942 112 G HN 0.570 nan 8.290 nan 0.000 0.506 113 V N -2.617 117.286 119.914 -0.017 0.000 3.608 113 V HA 0.534 4.654 4.120 -0.000 0.000 0.269 113 V C 1.367 177.463 176.094 0.004 0.000 1.245 113 V CA 1.236 63.557 62.300 0.035 0.000 1.138 113 V CB -0.457 31.392 31.823 0.044 0.000 0.841 113 V HN 0.675 nan 8.190 nan 0.000 0.451 114 M N 0.110 119.622 119.600 -0.147 0.000 2.423 114 M HA 0.693 5.173 4.480 -0.000 0.000 0.335 114 M C -1.297 174.828 176.300 -0.292 0.000 1.177 114 M CA -0.631 54.596 55.300 -0.121 0.000 1.038 114 M CB 1.282 33.819 32.600 -0.105 0.000 1.641 114 M HN 0.015 nan 8.290 nan 0.000 0.455 115 Y N 0.299 120.498 120.300 -0.168 0.000 2.499 115 Y HA 0.410 4.960 4.550 0.000 0.000 0.347 115 Y C -0.972 174.866 175.900 -0.104 0.000 0.987 115 Y CA -0.923 57.014 58.100 -0.271 0.000 1.044 115 Y CB 1.567 39.514 38.460 -0.856 0.000 1.245 115 Y HN 0.729 nan 8.280 nan 0.000 0.461 116 W N 5.215 126.525 121.300 0.016 0.000 2.335 116 W HA 0.198 4.858 4.660 0.000 0.000 0.306 116 W C -0.646 176.098 176.519 0.376 0.000 1.216 116 W CA -0.353 57.080 57.345 0.147 0.000 1.237 116 W CB 0.976 30.494 29.460 0.097 0.000 1.243 116 W HN 0.546 nan 8.180 nan 0.000 0.493 117 N N 4.979 123.536 118.700 -0.238 0.000 2.420 117 N HA -0.037 4.703 4.740 -0.000 0.000 0.249 117 N C 0.931 176.118 175.510 -0.539 0.000 1.033 117 N CA 0.259 53.216 53.050 -0.156 0.000 0.944 117 N CB 1.014 39.446 38.487 -0.092 0.000 1.113 117 N HN 0.480 nan 8.380 nan 0.000 0.502 118 E N 2.652 122.737 120.200 -0.191 0.000 2.051 118 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 118 E C 1.076 177.633 176.600 -0.071 0.000 0.991 118 E CA 1.150 57.527 56.400 -0.039 0.000 0.799 118 E CB 0.107 29.879 29.700 0.120 0.000 0.748 118 E HN 0.785 nan 8.360 nan 0.000 0.449 119 E N 0.502 120.654 120.200 -0.081 0.000 2.051 119 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 119 E C 1.491 178.037 176.600 -0.091 0.000 0.991 119 E CA 1.051 57.412 56.400 -0.065 0.000 0.799 119 E CB 0.199 29.859 29.700 -0.066 0.000 0.748 119 E HN 0.081 nan 8.360 nan 0.000 0.449 120 E N 0.469 120.579 120.200 -0.150 0.000 2.442 120 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 120 E C -0.002 176.462 176.600 -0.226 0.000 1.030 120 E CA 0.040 56.348 56.400 -0.152 0.000 0.869 120 E CB 0.014 29.633 29.700 -0.135 0.000 0.857 120 E HN 0.276 nan 8.360 nan 0.000 0.505 121 N N 0.530 119.006 118.700 -0.373 0.000 2.714 121 N HA -0.174 4.565 4.740 -0.000 0.000 0.253 121 N C -0.905 174.167 175.510 -0.730 0.000 1.024 121 N CA 0.725 53.498 53.050 -0.462 0.000 0.726 121 N CB -1.131 37.371 38.487 0.026 0.000 0.908 121 N HN 0.078 nan 8.380 nan 0.000 0.542 122 V N -0.784 118.429 119.914 -1.168 0.000 3.077 122 V HA 0.713 4.833 4.120 -0.000 0.000 0.299 122 V C -0.820 174.994 176.094 -0.467 0.000 1.276 122 V CA -0.399 61.538 62.300 -0.604 0.000 0.993 122 V CB 2.085 33.778 31.823 -0.217 0.000 1.076 122 V HN 0.376 nan 8.190 nan 0.000 0.434 123 A N 4.979 127.799 122.820 -0.000 0.000 2.425 123 A HA 0.746 5.065 4.320 -0.000 0.000 0.249 123 A C -0.216 177.361 177.584 -0.012 0.000 1.084 123 A CA -0.027 52.087 52.037 0.129 0.000 0.781 123 A CB 0.398 19.512 19.000 0.190 0.000 1.019 123 A HN 0.872 nan 8.150 nan 0.000 0.490 124 Q N 0.338 120.122 119.800 -0.027 0.000 2.456 124 Q HA 0.652 4.992 4.340 -0.000 0.000 0.283 124 Q C -1.038 174.680 176.000 -0.470 0.000 1.084 124 Q CA -0.981 54.703 55.803 -0.198 0.000 0.801 124 Q CB 2.661 31.438 28.738 0.065 0.000 1.434 124 Q HN 0.869 nan 8.270 nan 0.000 0.419 125 K N -1.820 117.958 120.400 -1.037 0.000 2.889 125 K HA 0.315 4.635 4.320 -0.000 0.000 0.290 125 K C -1.314 174.599 176.600 -1.144 0.000 1.035 125 K CA -0.760 54.871 56.287 -1.094 0.000 0.776 125 K CB -0.140 32.107 32.500 -0.422 0.000 1.457 125 K HN 0.591 nan 8.250 nan 0.000 0.363 126 C N 1.974 120.987 119.300 -0.478 0.000 2.437 126 C HA 0.180 4.640 4.460 -0.000 0.000 0.399 126 C C 1.516 176.446 174.990 -0.100 0.000 1.478 126 C CA 1.188 60.131 59.018 -0.124 0.000 1.538 126 C CB -1.082 26.690 27.740 0.054 0.000 2.506 126 C HN 0.749 nan 8.230 nan 0.000 0.603 127 T N 2.273 116.829 114.554 0.003 0.000 3.044 127 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 127 T C 0.900 175.649 174.700 0.082 0.000 1.019 127 T CA 0.329 62.470 62.100 0.069 0.000 0.921 127 T CB -0.231 68.662 68.868 0.042 0.000 1.053 127 T HN 0.989 nan 8.240 nan 0.000 0.533 128 M N 1.341 120.975 119.600 0.057 0.000 2.461 128 M HA -0.230 4.250 4.480 -0.000 0.000 0.203 128 M C -0.017 176.153 176.300 -0.216 0.000 0.428 128 M CA 0.286 55.502 55.300 -0.140 0.000 0.509 128 M CB -2.232 30.133 32.600 -0.390 0.000 1.851 128 M HN 0.650 nan 8.290 nan 0.000 0.834 129 C N -0.554 118.689 119.300 -0.095 0.000 3.139 129 C HA -0.166 4.294 4.460 -0.000 0.000 0.246 129 C C 2.030 176.749 174.990 -0.452 0.000 1.420 129 C CA 0.535 59.412 59.018 -0.236 0.000 2.166 129 C CB -3.061 24.370 27.740 -0.515 0.000 1.420 129 C HN 0.905 nan 8.230 nan 0.000 0.484 130 A N 1.265 123.947 122.820 -0.230 0.000 1.978 130 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 130 A C 2.113 179.434 177.584 -0.438 0.000 1.170 130 A CA 1.916 53.835 52.037 -0.198 0.000 0.636 130 A CB -0.591 18.482 19.000 0.122 0.000 0.810 130 A HN 1.027 nan 8.150 nan 0.000 0.448 131 H N -0.568 117.887 119.070 -1.025 0.000 2.421 131 H HA -0.003 4.553 4.556 -0.000 0.000 0.298 131 H C 1.751 176.623 175.328 -0.758 0.000 1.087 131 H CA 1.505 56.757 56.048 -1.327 0.000 1.330 131 H CB -0.718 28.098 29.762 -1.576 0.000 1.388 131 H HN 0.465 nan 8.280 nan 0.000 0.526 132 L N 0.263 120.681 121.223 -1.342 0.000 2.127 132 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 132 L C 2.857 179.457 176.870 -0.449 0.000 1.080 132 L CA 0.358 54.561 54.840 -1.060 0.000 0.768 132 L CB -0.196 40.928 42.059 -1.558 0.000 0.924 132 L HN 0.143 nan 8.230 nan 0.000 0.444 133 L N -0.363 120.632 121.223 -0.379 0.000 2.201 133 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 133 L C 1.448 178.313 176.870 -0.007 0.000 1.105 133 L CA 0.833 55.597 54.840 -0.128 0.000 0.775 133 L CB -0.467 41.449 42.059 -0.238 0.000 0.913 133 L HN 0.270 nan 8.230 nan 0.000 0.440 134 D N -0.677 119.690 120.400 -0.055 0.000 2.349 134 D HA -0.018 4.622 4.640 -0.000 0.000 0.224 134 D C 0.292 176.615 176.300 0.039 0.000 1.029 134 D CA 0.635 54.667 54.000 0.053 0.000 0.879 134 D CB 0.085 40.972 40.800 0.144 0.000 0.906 134 D HN 0.165 nan 8.370 nan 0.000 0.528 135 D N 0.714 121.109 120.400 -0.008 0.000 2.481 135 D HA 0.050 4.690 4.640 -0.000 0.000 0.246 135 D C 0.950 177.289 176.300 0.065 0.000 1.109 135 D CA -0.316 53.698 54.000 0.023 0.000 0.845 135 D CB 1.464 42.251 40.800 -0.022 0.000 1.160 135 D HN -0.258 nan 8.370 nan 0.000 0.534 136 E N 1.493 121.729 120.200 0.060 0.000 2.204 136 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 136 E C 1.468 178.095 176.600 0.046 0.000 0.990 136 E CA 0.653 57.084 56.400 0.051 0.000 0.821 136 E CB 0.268 29.991 29.700 0.039 0.000 0.750 136 E HN 0.396 nan 8.360 nan 0.000 0.477 137 S N 0.128 115.865 115.700 0.062 0.000 2.419 137 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 137 S C 0.653 175.310 174.600 0.095 0.000 1.016 137 S CA 0.236 58.474 58.200 0.064 0.000 0.974 137 S CB -0.253 62.992 63.200 0.074 0.000 0.786 137 S HN 0.456 nan 8.310 nan 0.000 0.492 138 W N 2.975 124.206 121.300 -0.115 0.000 2.429 138 W HA 0.339 4.999 4.660 -0.000 0.000 0.431 138 W C 1.123 177.552 176.519 -0.150 0.000 1.038 138 W CA -0.578 56.666 57.345 -0.169 0.000 1.635 138 W CB -0.128 29.186 29.460 -0.243 0.000 1.721 138 W HN 0.256 nan 8.180 nan 0.000 0.366 139 A N 6.495 129.039 122.820 -0.460 0.000 1.917 139 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 139 A C -0.322 176.889 177.584 -0.622 0.000 1.182 139 A CA 1.573 53.341 52.037 -0.449 0.000 0.633 139 A CB -1.708 17.087 19.000 -0.342 0.000 0.819 139 A HN 0.489 nan 8.150 nan 0.000 0.448 140 P HA -0.120 nan 4.420 nan 0.000 0.219 140 P C -0.019 176.977 177.300 -0.506 0.000 1.146 140 P CA 1.141 63.700 63.100 -0.902 0.000 0.808 140 P CB -0.144 30.657 31.700 -1.498 0.000 0.779 141 K N -1.210 118.893 120.400 -0.496 0.000 3.077 141 K HA -0.193 4.127 4.320 -0.000 0.000 0.264 141 K C 0.218 176.873 176.600 0.092 0.000 1.008 141 K CA 0.665 56.935 56.287 -0.029 0.000 0.740 141 K CB -1.994 30.522 32.500 0.026 0.000 1.273 141 K HN 0.413 nan 8.250 nan 0.000 0.477 142 M N -4.020 115.601 119.600 0.034 0.000 2.682 142 M HA 0.557 5.037 4.480 -0.000 0.000 0.272 142 M C -3.103 173.033 176.300 -0.274 0.000 1.232 142 M CA -2.423 52.705 55.300 -0.288 0.000 0.849 142 M CB 2.199 34.714 32.600 -0.141 0.000 1.695 142 M HN -0.339 nan 8.290 nan 0.000 0.481 143 P HA 0.247 nan 4.420 nan 0.000 0.271 143 P C -0.012 177.138 177.300 -0.249 0.000 1.233 143 P CA -0.427 62.384 63.100 -0.482 0.000 0.789 143 P CB 0.495 31.857 31.700 -0.564 0.000 0.951 144 R N 0.608 120.970 120.500 -0.230 0.000 2.096 144 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 144 R C 1.954 178.192 176.300 -0.104 0.000 1.127 144 R CA 1.529 57.563 56.100 -0.110 0.000 0.968 144 R CB -1.925 28.278 30.300 -0.163 0.000 0.861 144 R HN 0.589 nan 8.270 nan 0.000 0.440 145 C N 0.225 119.399 119.300 -0.209 0.000 2.436 145 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 145 C C 2.856 177.567 174.990 -0.465 0.000 1.241 145 C CA 0.337 59.179 59.018 -0.293 0.000 1.721 145 C CB -1.415 26.069 27.740 -0.428 0.000 2.043 145 C HN 0.467 nan 8.230 nan 0.000 0.472 146 A N 0.040 122.437 122.820 -0.706 0.000 1.948 146 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 146 A C 2.233 179.745 177.584 -0.119 0.000 1.177 146 A CA 2.164 53.888 52.037 -0.522 0.000 0.636 146 A CB -1.244 17.545 19.000 -0.352 0.000 0.815 146 A HN 0.865 nan 8.150 nan 0.000 0.449 147 H N -1.183 117.789 119.070 -0.164 0.000 2.436 147 H HA -0.017 4.539 4.556 -0.000 0.000 0.294 147 H C 1.491 176.782 175.328 -0.062 0.000 1.048 147 H CA 1.236 57.242 56.048 -0.070 0.000 1.353 147 H CB 0.144 29.926 29.762 0.033 0.000 1.414 147 H HN 0.440 nan 8.280 nan 0.000 0.536 148 N N 0.139 118.777 118.700 -0.103 0.000 2.446 148 N HA -0.047 4.693 4.740 -0.000 0.000 0.179 148 N C 0.372 175.812 175.510 -0.116 0.000 1.054 148 N CA 0.042 53.014 53.050 -0.129 0.000 0.905 148 N CB -0.225 38.228 38.487 -0.056 0.000 0.973 148 N HN 0.155 nan 8.380 nan 0.000 0.448 149 C N -0.318 118.944 119.300 -0.064 0.000 2.641 149 C HA 0.253 4.713 4.460 -0.000 0.000 0.412 149 C C 1.837 176.717 174.990 -0.183 0.000 1.312 149 C CA 0.292 59.292 59.018 -0.029 0.000 1.838 149 C CB -0.081 27.706 27.740 0.078 0.000 2.682 149 C HN 0.571 nan 8.230 nan 0.000 0.627 150 G N 1.292 109.985 108.800 -0.178 0.000 3.528 150 G HA2 0.155 4.115 3.960 -0.000 0.000 0.266 150 G HA3 0.155 4.115 3.960 -0.000 0.000 0.266 150 G C 0.800 175.539 174.900 -0.269 0.000 1.004 150 G CA 0.113 45.057 45.100 -0.259 0.000 0.853 150 G HN 0.686 nan 8.290 nan 0.000 0.501 151 S N 0.442 116.032 115.700 -0.183 0.000 2.629 151 S HA 0.248 4.717 4.470 -0.000 0.000 0.236 151 S C 0.417 175.161 174.600 0.239 0.000 1.010 151 S CA -0.640 57.597 58.200 0.062 0.000 0.981 151 S CB -0.087 63.162 63.200 0.082 0.000 0.919 151 S HN 0.383 nan 8.310 nan 0.000 0.514 152 F N -0.088 119.897 119.950 0.058 0.000 3.091 152 F HA -0.233 4.294 4.527 -0.000 0.000 0.288 152 F C 1.149 176.973 175.800 0.040 0.000 0.907 152 F CA -0.128 57.910 58.000 0.063 0.000 1.028 152 F CB -2.446 36.582 39.000 0.046 0.000 1.022 152 F HN 0.091 nan 8.300 nan 0.000 0.665 153 V N -1.907 118.063 119.914 0.093 0.000 2.488 153 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 153 V C 1.115 177.115 176.094 -0.155 0.000 1.046 153 V CA 1.427 63.675 62.300 -0.088 0.000 1.053 153 V CB -0.267 31.372 31.823 -0.307 0.000 0.679 153 V HN 0.328 nan 8.190 nan 0.000 0.458 154 Y N 0.090 120.445 120.300 0.091 0.000 2.320 154 Y HA 0.528 5.078 4.550 -0.000 0.000 0.324 154 Y C 0.389 176.368 175.900 0.132 0.000 1.190 154 Y CA -0.542 57.619 58.100 0.102 0.000 1.215 154 Y CB 0.816 39.330 38.460 0.090 0.000 1.221 154 Y HN 0.078 nan 8.280 nan 0.000 0.486 155 E N 3.074 123.466 120.200 0.320 0.000 2.373 155 E HA 0.253 4.603 4.350 -0.000 0.000 0.251 155 E C -2.018 174.764 176.600 0.304 0.000 0.923 155 E CA -0.549 56.000 56.400 0.248 0.000 0.798 155 E CB 0.667 30.459 29.700 0.154 0.000 1.303 155 E HN 0.507 nan 8.360 nan 0.000 0.412 156 F N 6.121 126.161 119.950 0.150 0.000 2.415 156 F HA 0.531 5.058 4.527 -0.000 0.000 0.348 156 F C -1.443 174.446 175.800 0.149 0.000 1.119 156 F CA -0.629 57.455 58.000 0.139 0.000 1.069 156 F CB 0.543 39.596 39.000 0.089 0.000 1.124 156 F HN 0.373 nan 8.300 nan 0.000 0.472 157 L N 2.910 123.872 121.223 -0.435 0.000 2.479 157 L HA 0.630 4.970 4.340 -0.000 0.000 0.255 157 L C -1.506 175.197 176.870 -0.279 0.000 1.026 157 L CA -1.334 53.358 54.840 -0.247 0.000 0.842 157 L CB 1.805 43.833 42.059 -0.052 0.000 1.444 157 L HN 0.520 nan 8.230 nan 0.000 0.409 158 K N 0.177 120.487 120.400 -0.150 0.000 2.579 158 K HA 0.761 5.081 4.320 -0.000 0.000 0.250 158 K C -1.137 175.407 176.600 -0.094 0.000 0.952 158 K CA -0.089 56.068 56.287 -0.216 0.000 0.857 158 K CB 1.564 33.852 32.500 -0.353 0.000 1.123 158 K HN 0.974 nan 8.250 nan 0.000 0.433 159 T N 0.562 115.121 114.554 0.009 0.000 2.626 159 T HA 0.375 4.724 4.350 -0.000 0.000 0.299 159 T C -0.950 173.799 174.700 0.081 0.000 1.181 159 T CA -0.401 61.711 62.100 0.020 0.000 1.053 159 T CB 1.001 69.866 68.868 -0.005 0.000 1.566 159 T HN 0.626 nan 8.240 nan 0.000 0.486 160 T N 0.567 115.140 114.554 0.032 0.000 2.899 160 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 160 T C -2.011 172.711 174.700 0.037 0.000 1.004 160 T CA -1.327 60.798 62.100 0.042 0.000 1.043 160 T CB 0.868 69.737 68.868 0.002 0.000 1.013 160 T HN 0.290 nan 8.240 nan 0.000 0.518 161 P HA -0.050 nan 4.420 nan 0.000 0.218 161 P C 1.165 178.427 177.300 -0.063 0.000 1.148 161 P CA 0.900 64.024 63.100 0.040 0.000 0.822 161 P CB 0.089 31.846 31.700 0.095 0.000 0.784 162 E N -0.227 119.949 120.200 -0.040 0.000 2.051 162 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 162 E C 2.146 178.691 176.600 -0.090 0.000 0.991 162 E CA 1.559 57.928 56.400 -0.053 0.000 0.799 162 E CB -1.373 28.309 29.700 -0.030 0.000 0.748 162 E HN 0.131 nan 8.360 nan 0.000 0.449 163 A N 0.467 123.228 122.820 -0.098 0.000 1.902 163 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 163 A C 2.186 179.651 177.584 -0.198 0.000 1.181 163 A CA 1.891 53.857 52.037 -0.119 0.000 0.623 163 A CB -0.489 18.454 19.000 -0.094 0.000 0.818 163 A HN 0.260 nan 8.150 nan 0.000 0.443 164 M N 0.182 119.594 119.600 -0.313 0.000 2.132 164 M HA 0.014 4.494 4.480 -0.000 0.000 0.263 164 M C 2.172 178.234 176.300 -0.396 0.000 1.065 164 M CA 1.694 56.690 55.300 -0.508 0.000 1.122 164 M CB -0.655 31.339 32.600 -1.011 0.000 1.365 164 M HN 0.368 nan 8.290 nan 0.000 0.411 165 A N -0.169 122.491 122.820 -0.266 0.000 1.908 165 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 165 A C 2.275 179.772 177.584 -0.144 0.000 1.181 165 A CA 2.206 54.142 52.037 -0.170 0.000 0.627 165 A CB -0.887 18.061 19.000 -0.087 0.000 0.818 165 A HN 0.616 nan 8.150 nan 0.000 0.445 166 K N -0.249 120.073 120.400 -0.130 0.000 2.057 166 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 166 K C 2.198 178.730 176.600 -0.112 0.000 1.049 166 K CA 1.765 57.993 56.287 -0.098 0.000 0.931 166 K CB -0.194 32.257 32.500 -0.081 0.000 0.714 166 K HN 0.450 nan 8.250 nan 0.000 0.440 167 K N 0.396 120.701 120.400 -0.158 0.000 2.026 167 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 167 K C 1.915 178.415 176.600 -0.167 0.000 1.048 167 K CA 1.474 57.665 56.287 -0.160 0.000 0.929 167 K CB -0.014 32.362 32.500 -0.208 0.000 0.713 167 K HN 0.004 nan 8.250 nan 0.000 0.439 168 V N 1.598 121.367 119.914 -0.242 0.000 2.282 168 V HA -0.284 3.835 4.120 -0.000 0.000 0.249 168 V C 2.377 178.424 176.094 -0.078 0.000 1.057 168 V CA 2.350 64.525 62.300 -0.208 0.000 1.032 168 V CB -0.547 31.131 31.823 -0.241 0.000 0.645 168 V HN 0.502 nan 8.190 nan 0.000 0.447 169 E N 0.024 120.184 120.200 -0.065 0.000 2.072 169 E HA -0.232 4.117 4.350 -0.000 0.000 0.191 169 E C 2.192 178.780 176.600 -0.019 0.000 0.985 169 E CA 1.396 57.780 56.400 -0.026 0.000 0.801 169 E CB -0.083 29.601 29.700 -0.026 0.000 0.750 169 E HN 0.731 nan 8.360 nan 0.000 0.452 170 E N 0.228 120.409 120.200 -0.032 0.000 2.110 170 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 170 E C 1.548 178.143 176.600 -0.007 0.000 0.988 170 E CA 1.230 57.618 56.400 -0.021 0.000 0.804 170 E CB 0.022 29.704 29.700 -0.030 0.000 0.745 170 E HN 0.363 nan 8.360 nan 0.000 0.458 171 E N -0.589 119.605 120.200 -0.011 0.000 2.481 171 E HA 0.131 4.481 4.350 -0.000 0.000 0.198 171 E C 0.449 177.073 176.600 0.040 0.000 1.027 171 E CA 0.154 56.562 56.400 0.013 0.000 0.900 171 E CB 1.003 30.705 29.700 0.005 0.000 0.993 171 E HN 0.281 nan 8.360 nan 0.000 0.482 172 G N 2.357 111.178 108.800 0.035 0.000 2.323 172 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.292 172 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.292 172 G C 0.114 175.076 174.900 0.102 0.000 1.040 172 G CA 0.052 45.191 45.100 0.066 0.000 0.942 172 G HN 0.171 nan 8.290 nan 0.000 0.506 173 L N -0.686 120.589 121.223 0.086 0.000 2.439 173 L HA 0.499 4.839 4.340 -0.000 0.000 0.269 173 L C 0.857 177.876 176.870 0.249 0.000 1.179 173 L CA 0.161 55.095 54.840 0.156 0.000 0.828 173 L CB 0.592 42.693 42.059 0.071 0.000 1.106 173 L HN 0.381 nan 8.230 nan 0.000 0.467 174 E N 0.740 121.128 120.200 0.313 0.000 2.410 174 E HA 0.633 4.983 4.350 -0.000 0.000 0.269 174 E C -1.267 175.520 176.600 0.312 0.000 0.937 174 E CA -0.812 55.763 56.400 0.291 0.000 0.793 174 E CB 2.787 32.626 29.700 0.232 0.000 1.314 174 E HN 0.380 nan 8.360 nan 0.000 0.447 175 V N -1.837 118.206 119.914 0.217 0.000 3.113 175 V HA 0.607 4.727 4.120 -0.000 0.000 0.316 175 V C -0.269 175.941 176.094 0.193 0.000 1.125 175 V CA -1.015 61.388 62.300 0.171 0.000 1.026 175 V CB 1.257 33.083 31.823 0.005 0.000 1.080 175 V HN 0.593 nan 8.190 nan 0.000 0.444 176 I N 1.461 122.160 120.570 0.215 0.000 2.474 176 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 176 I C 0.649 176.950 176.117 0.307 0.000 1.048 176 I CA -0.449 60.986 61.300 0.224 0.000 1.383 176 I CB 0.960 39.116 38.000 0.259 0.000 1.412 176 I HN 0.823 nan 8.210 nan 0.000 0.531 177 K N 4.010 124.519 120.400 0.181 0.000 3.451 177 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 177 K C -2.090 174.580 176.600 0.117 0.000 0.944 177 K CA -0.222 56.123 56.287 0.096 0.000 0.734 177 K CB -1.010 31.459 32.500 -0.052 0.000 1.437 177 K HN 0.478 nan 8.250 nan 0.000 0.454 178 P HA -0.252 nan 4.420 nan 0.000 0.218 178 P C 1.302 178.647 177.300 0.074 0.000 1.148 178 P CA 1.254 64.416 63.100 0.103 0.000 0.822 178 P CB 0.080 31.839 31.700 0.098 0.000 0.784 179 E N 0.504 120.735 120.200 0.052 0.000 2.267 179 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 179 E C 1.646 178.259 176.600 0.021 0.000 0.998 179 E CA 1.107 57.526 56.400 0.032 0.000 0.830 179 E CB -1.256 28.456 29.700 0.019 0.000 0.751 179 E HN 0.324 nan 8.360 nan 0.000 0.491 180 L N 0.149 121.382 121.223 0.017 0.000 2.395 180 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 180 L C 1.676 178.565 176.870 0.033 0.000 1.130 180 L CA 0.585 55.426 54.840 0.002 0.000 0.826 180 L CB -0.559 41.471 42.059 -0.047 0.000 0.941 180 L HN 0.376 nan 8.230 nan 0.000 0.451 181 G N 0.493 109.326 108.800 0.056 0.000 2.153 181 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 181 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 181 G C 0.965 175.910 174.900 0.075 0.000 0.994 181 G CA 0.783 45.921 45.100 0.062 0.000 0.698 181 G HN 0.427 nan 8.290 nan 0.000 0.521 182 T N -2.107 112.510 114.554 0.106 0.000 3.055 182 T HA 0.220 4.570 4.350 -0.000 0.000 0.265 182 T C 1.035 175.792 174.700 0.095 0.000 1.111 182 T CA 1.137 63.308 62.100 0.118 0.000 1.118 182 T CB -0.146 68.848 68.868 0.211 0.000 0.909 182 T HN 0.879 nan 8.240 nan 0.000 0.501 183 K N 1.290 121.744 120.400 0.089 0.000 4.387 183 K HA -0.101 4.219 4.320 -0.000 0.000 0.290 183 K C -2.755 173.855 176.600 0.016 0.000 0.936 183 K CA -0.128 56.197 56.287 0.063 0.000 0.890 183 K CB -1.293 31.257 32.500 0.083 0.000 1.617 183 K HN 0.390 nan 8.250 nan 0.000 0.437 184 P HA -0.070 nan 4.420 nan 0.000 0.269 184 P C 0.217 177.396 177.300 -0.203 0.000 1.215 184 P CA -0.023 62.986 63.100 -0.151 0.000 0.780 184 P CB 0.492 32.053 31.700 -0.232 0.000 0.898 185 R N 0.325 120.778 120.500 -0.079 0.000 2.432 185 R HA 0.268 4.607 4.340 -0.000 0.000 0.260 185 R C -0.731 175.634 176.300 0.109 0.000 0.935 185 R CA -0.099 56.073 56.100 0.120 0.000 1.080 185 R CB -0.103 30.270 30.300 0.122 0.000 1.155 185 R HN 0.120 nan 8.270 nan 0.000 0.531 186 V N 2.522 122.361 119.914 -0.126 0.000 2.328 186 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 186 V C -0.994 174.905 176.094 -0.324 0.000 1.021 186 V CA -0.651 61.588 62.300 -0.102 0.000 0.838 186 V CB 0.379 32.147 31.823 -0.091 0.000 0.999 186 V HN 0.101 nan 8.190 nan 0.000 0.447 187 Y N 3.778 123.985 120.300 -0.156 0.000 2.496 187 Y HA 0.659 5.209 4.550 -0.000 0.000 0.331 187 Y C -0.415 175.264 175.900 -0.368 0.000 1.140 187 Y CA -0.819 57.199 58.100 -0.135 0.000 1.166 187 Y CB 1.543 39.992 38.460 -0.018 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.738 121.162 120.300 0.208 0.000 2.376 188 Y HA 0.404 4.954 4.550 -0.000 0.000 0.340 188 Y C -0.206 175.768 175.900 0.124 0.000 0.965 188 Y CA -1.276 56.895 58.100 0.119 0.000 1.078 188 Y CB 1.893 40.393 38.460 0.067 0.000 1.193 188 Y HN 0.356 nan 8.280 nan 0.000 0.452 189 K N 2.840 123.373 120.400 0.221 0.000 2.159 189 K HA 0.303 4.623 4.320 -0.000 0.000 0.266 189 K C -0.262 176.429 176.600 0.152 0.000 0.975 189 K CA -0.310 56.077 56.287 0.166 0.000 0.865 189 K CB 0.488 33.054 32.500 0.110 0.000 1.087 189 K HN 0.839 nan 8.250 nan 0.000 0.446 190 N N 2.830 121.634 118.700 0.173 0.000 2.754 190 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 190 N C 0.440 175.895 175.510 -0.092 0.000 1.093 190 N CA 0.442 53.551 53.050 0.099 0.000 0.699 190 N CB -0.965 37.528 38.487 0.011 0.000 1.016 190 N HN 0.561 nan 8.380 nan 0.000 0.552 191 L N 0.570 121.850 121.223 0.095 0.000 2.265 191 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 191 L C 2.289 179.186 176.870 0.045 0.000 1.117 191 L CA 1.675 56.558 54.840 0.072 0.000 0.782 191 L CB -0.640 41.505 42.059 0.144 0.000 0.914 191 L HN 0.460 nan 8.230 nan 0.000 0.441 192 Y N -1.949 118.420 120.300 0.115 0.000 2.256 192 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 192 Y C 2.298 178.258 175.900 0.100 0.000 1.155 192 Y CA 0.865 59.024 58.100 0.099 0.000 1.203 192 Y CB -0.951 37.561 38.460 0.087 0.000 0.980 192 Y HN -0.018 nan 8.280 nan 0.000 0.530 193 R N -0.114 119.959 120.500 -0.711 0.000 2.105 193 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 193 R C 2.010 178.265 176.300 -0.074 0.000 1.135 193 R CA 1.753 57.613 56.100 -0.399 0.000 0.967 193 R CB -1.115 28.939 30.300 -0.410 0.000 0.861 193 R HN 0.538 nan 8.270 nan 0.000 0.442 194 F N 1.169 121.020 119.950 -0.165 0.000 2.317 194 F HA 0.052 4.579 4.527 -0.000 0.000 0.290 194 F C 1.907 177.672 175.800 -0.058 0.000 1.075 194 F CA 0.855 58.790 58.000 -0.108 0.000 1.380 194 F CB 0.261 39.184 39.000 -0.128 0.000 1.093 194 F HN -0.052 nan 8.300 nan 0.000 0.524 195 E N -0.259 119.982 120.200 0.069 0.000 2.318 195 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 195 E C 0.514 177.123 176.600 0.014 0.000 0.998 195 E CA 0.324 56.739 56.400 0.025 0.000 0.859 195 E CB 0.281 30.047 29.700 0.110 0.000 0.812 195 E HN 0.134 nan 8.360 nan 0.000 0.492 196 K N 0.673 121.115 120.400 0.070 0.000 2.502 196 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 196 K C 0.117 176.758 176.600 0.068 0.000 1.043 196 K CA -0.564 55.780 56.287 0.095 0.000 0.999 196 K CB 0.621 33.233 32.500 0.187 0.000 1.343 196 K HN -0.096 nan 8.250 nan 0.000 0.513 197 N N -0.415 118.329 118.700 0.072 0.000 2.761 197 N HA 0.424 5.164 4.740 -0.000 0.000 0.283 197 N C -1.114 174.454 175.510 0.095 0.000 1.377 197 N CA -0.416 52.640 53.050 0.009 0.000 0.791 197 N CB 1.813 40.244 38.487 -0.092 0.000 1.540 197 N HN 0.469 nan 8.380 nan 0.000 0.539 198 Y N -2.763 117.535 120.300 -0.002 0.000 2.644 198 Y HA 0.760 5.309 4.550 -0.000 0.000 0.338 198 Y C -1.252 174.641 175.900 -0.011 0.000 1.119 198 Y CA -1.130 56.972 58.100 0.003 0.000 1.060 198 Y CB 0.788 39.257 38.460 0.015 0.000 1.294 198 Y HN 0.171 nan 8.280 nan 0.000 0.472 199 V N 1.338 121.421 119.914 0.282 0.000 2.656 199 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 199 V C -1.015 175.199 176.094 0.200 0.000 1.051 199 V CA 0.205 62.624 62.300 0.199 0.000 0.893 199 V CB 1.684 33.637 31.823 0.217 0.000 0.999 199 V HN 1.200 nan 8.190 nan 0.000 0.426 200 T N 4.253 118.794 114.554 -0.020 0.000 2.841 200 T HA 0.947 5.297 4.350 -0.000 0.000 0.296 200 T C -0.865 173.454 174.700 -0.634 0.000 1.166 200 T CA 0.269 62.076 62.100 -0.489 0.000 1.007 200 T CB 1.787 70.478 68.868 -0.295 0.000 1.253 200 T HN 1.952 nan 8.240 nan 0.000 0.511 201 A N 0.124 122.345 122.820 -0.999 0.000 2.515 201 A HA 0.777 5.097 4.320 -0.000 0.000 0.292 201 A C -0.649 176.639 177.584 -0.492 0.000 1.065 201 A CA -0.306 51.374 52.037 -0.595 0.000 0.641 201 A CB 0.615 19.448 19.000 -0.278 0.000 1.306 201 A HN 1.369 nan 8.150 nan 0.000 0.441 202 G N 0.049 108.681 108.800 -0.279 0.000 2.626 202 G HA2 0.599 4.558 3.960 -0.000 0.000 0.304 202 G HA3 0.599 4.558 3.960 -0.000 0.000 0.304 202 G C -1.213 173.773 174.900 0.144 0.000 1.385 202 G CA -0.347 44.702 45.100 -0.085 0.000 0.957 202 G HN 0.492 nan 8.290 nan 0.000 0.504 203 I N 1.849 122.533 120.570 0.191 0.000 2.365 203 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 203 I C 0.154 176.394 176.117 0.205 0.000 1.004 203 I CA -0.413 61.000 61.300 0.188 0.000 1.311 203 I CB 1.496 39.626 38.000 0.218 0.000 1.401 203 I HN 0.222 nan 8.210 nan 0.000 0.491 204 L N 6.296 127.591 121.223 0.121 0.000 2.362 204 L HA 0.735 5.075 4.340 -0.000 0.000 0.271 204 L C -1.043 175.831 176.870 0.007 0.000 1.002 204 L CA -0.925 53.961 54.840 0.076 0.000 0.818 204 L CB 2.135 44.191 42.059 -0.006 0.000 1.298 204 L HN 0.162 nan 8.230 nan 0.000 0.420 205 V N 2.065 121.990 119.914 0.019 0.000 2.525 205 V HA 0.250 4.370 4.120 -0.000 0.000 0.299 205 V C -0.099 175.990 176.094 -0.010 0.000 1.034 205 V CA -0.422 61.838 62.300 -0.066 0.000 0.863 205 V CB 1.498 33.183 31.823 -0.231 0.000 0.999 205 V HN 0.898 nan 8.190 nan 0.000 0.423 206 Q N 3.237 123.019 119.800 -0.030 0.000 2.457 206 Q HA -0.284 4.056 4.340 -0.000 0.000 0.283 206 Q C 1.260 177.255 176.000 -0.009 0.000 1.234 206 Q CA 0.993 56.788 55.803 -0.013 0.000 0.877 206 Q CB -1.268 27.471 28.738 0.001 0.000 1.250 206 Q HN 1.662 nan 8.270 nan 0.000 0.481 207 G N -1.075 107.710 108.800 -0.025 0.000 2.199 207 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 207 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 207 G C -0.217 174.663 174.900 -0.034 0.000 0.982 207 G CA 0.289 45.364 45.100 -0.042 0.000 0.632 207 G HN 0.413 nan 8.290 nan 0.000 0.529 208 D N -0.315 120.093 120.400 0.014 0.000 2.433 208 D HA 0.475 5.114 4.640 -0.000 0.000 0.236 208 D C 0.553 176.913 176.300 0.101 0.000 1.026 208 D CA -0.279 53.748 54.000 0.045 0.000 0.884 208 D CB 1.516 42.355 40.800 0.064 0.000 1.384 208 D HN 0.164 nan 8.370 nan 0.000 0.477 209 C N 1.733 121.099 119.300 0.110 0.000 2.523 209 C HA 0.001 4.461 4.460 -0.000 0.000 0.406 209 C C 0.460 175.568 174.990 0.197 0.000 1.449 209 C CA -0.172 58.944 59.018 0.163 0.000 1.588 209 C CB -1.650 26.188 27.740 0.162 0.000 2.514 209 C HN 0.357 nan 8.230 nan 0.000 0.606 210 F N 3.704 123.691 119.950 0.062 0.000 2.385 210 F HA 0.368 4.895 4.527 -0.000 0.000 0.360 210 F C 0.322 176.158 175.800 0.060 0.000 1.122 210 F CA -0.433 57.599 58.000 0.052 0.000 1.090 210 F CB 0.444 39.471 39.000 0.046 0.000 1.150 210 F HN 0.683 nan 8.300 nan 0.000 0.472 211 E N 3.892 123.813 120.200 -0.466 0.000 2.231 211 E HA 0.490 4.840 4.350 -0.000 0.000 0.277 211 E C 0.729 177.035 176.600 -0.489 0.000 0.999 211 E CA 0.171 56.382 56.400 -0.316 0.000 0.827 211 E CB 1.139 30.733 29.700 -0.177 0.000 1.101 211 E HN 0.960 nan 8.360 nan 0.000 0.393 212 G N 2.450 111.135 108.800 -0.192 0.000 2.175 212 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 212 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 212 G C 0.263 175.188 174.900 0.040 0.000 0.982 212 G CA -0.019 45.014 45.100 -0.112 0.000 0.641 212 G HN 0.838 nan 8.290 nan 0.000 0.527 213 A N 0.299 123.224 122.820 0.175 0.000 2.477 213 A HA 0.565 4.885 4.320 -0.000 0.000 0.246 213 A C 0.628 178.305 177.584 0.155 0.000 1.078 213 A CA 0.456 52.691 52.037 0.331 0.000 0.770 213 A CB 0.293 19.553 19.000 0.432 0.000 1.011 213 A HN 0.418 nan 8.150 nan 0.000 0.494 214 K N 1.448 121.922 120.400 0.123 0.000 2.258 214 K HA 0.472 4.792 4.320 -0.000 0.000 0.284 214 K C -1.055 175.564 176.600 0.032 0.000 1.051 214 K CA -0.264 56.064 56.287 0.068 0.000 0.923 214 K CB 1.316 33.853 32.500 0.062 0.000 1.046 214 K HN 0.415 nan 8.250 nan 0.000 0.474 215 V N 3.370 123.283 119.914 -0.001 0.000 2.540 215 V HA 0.392 4.512 4.120 -0.000 0.000 0.302 215 V C -0.408 175.726 176.094 0.067 0.000 1.035 215 V CA -0.988 61.271 62.300 -0.069 0.000 0.873 215 V CB 1.877 33.448 31.823 -0.420 0.000 0.992 215 V HN 0.427 nan 8.190 nan 0.000 0.428 216 V N 5.233 125.154 119.914 0.011 0.000 2.656 216 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 216 V C -0.748 175.248 176.094 -0.165 0.000 1.051 216 V CA -0.644 61.621 62.300 -0.058 0.000 0.893 216 V CB 2.003 33.799 31.823 -0.044 0.000 0.999 216 V HN 0.688 nan 8.190 nan 0.000 0.426 217 L N 5.351 126.319 121.223 -0.425 0.000 2.296 217 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 217 L C -0.328 176.431 176.870 -0.185 0.000 1.023 217 L CA 0.195 54.791 54.840 -0.407 0.000 0.812 217 L CB 1.120 42.634 42.059 -0.907 0.000 1.223 217 L HN 0.621 nan 8.230 nan 0.000 0.421 218 K N 2.558 122.939 120.400 -0.033 0.000 2.385 218 K HA 0.774 5.093 4.320 -0.000 0.000 0.248 218 K C -1.192 175.451 176.600 0.071 0.000 0.955 218 K CA -0.752 55.539 56.287 0.007 0.000 0.816 218 K CB 2.159 34.650 32.500 -0.015 0.000 1.250 218 K HN 0.649 nan 8.250 nan 0.000 0.434 219 S N -0.516 115.189 115.700 0.009 0.000 2.672 219 S HA 0.540 5.010 4.470 -0.000 0.000 0.291 219 S C 0.484 175.027 174.600 -0.095 0.000 1.145 219 S CA -0.186 57.950 58.200 -0.106 0.000 1.013 219 S CB 1.383 64.460 63.200 -0.206 0.000 1.017 219 S HN 0.943 nan 8.310 nan 0.000 0.487 220 G N 1.596 110.334 108.800 -0.103 0.000 2.179 220 G HA2 0.139 4.099 3.960 -0.000 0.000 0.257 220 G HA3 0.139 4.099 3.960 -0.000 0.000 0.257 220 G C 1.297 176.167 174.900 -0.050 0.000 1.010 220 G CA 0.785 45.840 45.100 -0.075 0.000 0.736 220 G HN 2.505 nan 8.290 nan 0.000 0.513 221 G N -1.026 107.748 108.800 -0.042 0.000 2.241 221 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 221 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 221 G C 0.422 175.305 174.900 -0.027 0.000 0.998 221 G CA 1.213 46.294 45.100 -0.031 0.000 0.621 221 G HN 1.884 nan 8.290 nan 0.000 0.519 222 K N 0.883 121.266 120.400 -0.029 0.000 2.118 222 K HA 0.710 5.030 4.320 -0.000 0.000 0.254 222 K C -0.137 176.446 176.600 -0.029 0.000 0.961 222 K CA -0.769 55.502 56.287 -0.026 0.000 0.876 222 K CB 2.126 34.611 32.500 -0.024 0.000 1.077 222 K HN 0.174 nan 8.250 nan 0.000 0.440 223 E N 1.726 121.905 120.200 -0.035 0.000 2.415 223 E HA -0.014 4.336 4.350 -0.000 0.000 0.263 223 E C -0.117 176.449 176.600 -0.056 0.000 0.995 223 E CA -0.273 56.095 56.400 -0.054 0.000 0.915 223 E CB 0.791 30.459 29.700 -0.053 0.000 0.951 223 E HN 0.540 nan 8.360 nan 0.000 0.449 224 V N 3.333 123.195 119.914 -0.086 0.000 3.570 224 V HA 0.372 4.492 4.120 -0.000 0.000 0.257 224 V C 0.245 176.249 176.094 -0.151 0.000 1.272 224 V CA 0.719 62.974 62.300 -0.075 0.000 1.079 224 V CB 0.297 32.117 31.823 -0.005 0.000 0.829 224 V HN 0.731 nan 8.190 nan 0.000 0.454 225 A N -0.080 122.581 122.820 -0.264 0.000 2.567 225 A HA 0.786 5.106 4.320 -0.000 0.000 0.291 225 A C -0.751 176.638 177.584 -0.325 0.000 1.048 225 A CA 0.252 52.109 52.037 -0.300 0.000 0.661 225 A CB 1.377 20.116 19.000 -0.435 0.000 1.288 225 A HN 0.576 nan 8.150 nan 0.000 0.424 226 S N -0.618 115.066 115.700 -0.027 0.000 2.565 226 S HA 1.038 5.508 4.470 -0.000 0.000 0.269 226 S C -0.544 174.244 174.600 0.314 0.000 1.153 226 S CA 0.113 58.398 58.200 0.141 0.000 0.835 226 S CB 1.232 64.459 63.200 0.045 0.000 1.122 226 S HN 2.727 nan 8.310 nan 0.000 0.462 227 A N 0.877 123.856 122.820 0.264 0.000 2.540 227 A HA 0.783 5.103 4.320 -0.000 0.000 0.291 227 A C -1.859 175.765 177.584 0.066 0.000 1.083 227 A CA -0.891 51.230 52.037 0.141 0.000 0.650 227 A CB 0.910 19.968 19.000 0.096 0.000 1.292 227 A HN 0.839 nan 8.150 nan 0.000 0.435 228 E N 0.875 121.103 120.200 0.047 0.000 2.199 228 E HA 0.521 4.871 4.350 -0.000 0.000 0.269 228 E C -0.349 176.280 176.600 0.049 0.000 0.899 228 E CA -0.629 55.797 56.400 0.045 0.000 0.772 228 E CB 1.928 31.649 29.700 0.036 0.000 1.155 228 E HN 0.811 nan 8.360 nan 0.000 0.408 229 T N 0.627 115.228 114.554 0.077 0.000 2.903 229 T HA 0.039 4.389 4.350 -0.000 0.000 0.314 229 T C 0.431 175.154 174.700 0.038 0.000 1.078 229 T CA -0.745 61.412 62.100 0.095 0.000 1.114 229 T CB 0.345 69.305 68.868 0.153 0.000 0.987 229 T HN 0.516 nan 8.240 nan 0.000 0.548 230 N N 1.094 119.807 118.700 0.022 0.000 2.443 230 N HA 0.229 4.969 4.740 -0.000 0.000 0.294 230 N C 0.778 176.279 175.510 -0.016 0.000 1.289 230 N CA -1.261 51.797 53.050 0.014 0.000 0.966 230 N CB -0.331 38.152 38.487 -0.007 0.000 1.122 230 N HN 0.694 nan 8.380 nan 0.000 0.569 231 F N -2.932 116.946 119.950 -0.120 0.000 2.641 231 F HA 0.297 4.824 4.527 -0.000 0.000 0.298 231 F C 0.783 176.434 175.800 -0.248 0.000 1.146 231 F CA 0.081 57.948 58.000 -0.222 0.000 1.464 231 F CB -0.607 38.204 39.000 -0.315 0.000 1.101 231 F HN 0.257 nan 8.300 nan 0.000 0.585 232 F N 0.912 120.559 119.950 -0.506 0.000 2.664 232 F HA 0.392 4.918 4.527 -0.000 0.000 0.303 232 F C 1.880 177.613 175.800 -0.111 0.000 1.092 232 F CA 0.233 58.028 58.000 -0.342 0.000 1.305 232 F CB 0.367 39.086 39.000 -0.468 0.000 1.054 232 F HN 0.195 nan 8.300 nan 0.000 0.565 233 G N 1.036 109.881 108.800 0.076 0.000 2.153 233 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 233 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 233 G C -0.022 174.943 174.900 0.109 0.000 0.994 233 G CA 0.010 45.190 45.100 0.133 0.000 0.698 233 G HN 0.423 nan 8.290 nan 0.000 0.521 234 E N -0.788 119.428 120.200 0.026 0.000 2.227 234 E HA 0.720 5.069 4.350 -0.000 0.000 0.268 234 E C -0.103 176.470 176.600 -0.044 0.000 0.990 234 E CA -0.679 55.665 56.400 -0.092 0.000 0.856 234 E CB 1.219 30.802 29.700 -0.196 0.000 1.159 234 E HN 0.577 nan 8.360 nan 0.000 0.401 235 F N -0.912 118.925 119.950 -0.189 0.000 2.626 235 F HA 0.669 5.196 4.527 -0.000 0.000 0.311 235 F C -1.184 174.386 175.800 -0.383 0.000 1.088 235 F CA -1.204 56.609 58.000 -0.311 0.000 0.949 235 F CB 1.617 40.383 39.000 -0.389 0.000 1.322 235 F HN 0.230 nan 8.300 nan 0.000 0.461 236 K N 2.811 123.027 120.400 -0.306 0.000 2.619 236 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 236 K C -2.442 174.043 176.600 -0.192 0.000 0.987 236 K CA -0.430 55.672 56.287 -0.308 0.000 0.844 236 K CB 1.197 33.498 32.500 -0.333 0.000 1.237 236 K HN 0.771 nan 8.250 nan 0.000 0.447 237 F N 3.393 123.446 119.950 0.172 0.000 2.313 237 F HA 0.229 4.756 4.527 -0.000 0.000 0.369 237 F C 0.705 176.554 175.800 0.081 0.000 1.109 237 F CA -0.705 57.354 58.000 0.098 0.000 1.132 237 F CB 0.972 40.021 39.000 0.081 0.000 1.291 237 F HN 0.490 nan 8.300 nan 0.000 0.496 238 D N 1.800 122.331 120.400 0.218 0.000 2.529 238 D HA 0.533 5.173 4.640 -0.000 0.000 0.273 238 D C 0.377 176.733 176.300 0.094 0.000 1.197 238 D CA 0.297 54.422 54.000 0.207 0.000 1.070 238 D CB 1.655 42.588 40.800 0.223 0.000 1.134 238 D HN 0.594 nan 8.370 nan 0.000 0.590 239 A N 0.056 122.975 122.820 0.165 0.000 2.822 239 A HA -0.190 4.130 4.320 -0.000 0.000 0.287 239 A C -0.182 177.438 177.584 0.060 0.000 1.479 239 A CA 0.681 52.768 52.037 0.084 0.000 0.779 239 A CB -2.288 16.567 19.000 -0.242 0.000 1.022 239 A HN 0.364 nan 8.150 nan 0.000 0.532 240 L N 0.531 121.793 121.223 0.066 0.000 2.307 240 L HA 0.428 4.768 4.340 -0.000 0.000 0.282 240 L C 0.396 177.328 176.870 0.102 0.000 1.051 240 L CA -0.898 53.956 54.840 0.023 0.000 0.804 240 L CB 0.866 42.829 42.059 -0.159 0.000 1.197 240 L HN 0.306 nan 8.230 nan 0.000 0.431 241 D N 1.381 121.890 120.400 0.180 0.000 2.348 241 D HA 0.154 4.794 4.640 -0.000 0.000 0.249 241 D C -0.177 176.246 176.300 0.205 0.000 1.110 241 D CA -0.383 53.713 54.000 0.159 0.000 0.967 241 D CB 0.826 41.705 40.800 0.131 0.000 1.139 241 D HN 0.386 nan 8.370 nan 0.000 0.466 242 N N -0.073 118.699 118.700 0.120 0.000 2.479 242 N HA 0.427 5.167 4.740 -0.000 0.000 0.257 242 N C 0.581 176.139 175.510 0.079 0.000 1.232 242 N CA 0.291 53.404 53.050 0.105 0.000 0.920 242 N CB 1.183 39.698 38.487 0.047 0.000 1.105 242 N HN 0.618 nan 8.380 nan 0.000 0.444 243 G N -0.142 108.697 108.800 0.065 0.000 2.356 243 G HA2 0.045 4.005 3.960 -0.000 0.000 0.288 243 G HA3 0.045 4.005 3.960 -0.000 0.000 0.288 243 G C -1.728 173.102 174.900 -0.118 0.000 1.302 243 G CA -0.792 44.254 45.100 -0.089 0.000 0.887 243 G HN 0.532 nan 8.290 nan 0.000 0.521 244 E N -0.744 119.294 120.200 -0.270 0.000 2.191 244 E HA 0.719 5.069 4.350 -0.000 0.000 0.274 244 E C -1.284 175.087 176.600 -0.381 0.000 0.948 244 E CA -0.718 55.581 56.400 -0.168 0.000 0.802 244 E CB 1.255 30.897 29.700 -0.097 0.000 1.137 244 E HN 0.446 nan 8.360 nan 0.000 0.397 245 Y N 0.411 120.712 120.300 0.002 0.000 2.638 245 Y HA 0.413 4.962 4.550 -0.000 0.000 0.339 245 Y C -0.292 175.610 175.900 0.004 0.000 1.084 245 Y CA -0.846 57.252 58.100 -0.004 0.000 1.068 245 Y CB 2.578 41.041 38.460 0.004 0.000 1.294 245 Y HN 0.332 nan 8.280 nan 0.000 0.480 246 T N 1.654 116.308 114.554 0.167 0.000 2.848 246 T HA 0.572 4.922 4.350 -0.000 0.000 0.285 246 T C -1.261 173.491 174.700 0.086 0.000 0.995 246 T CA -0.633 61.522 62.100 0.091 0.000 0.970 246 T CB 1.286 70.173 68.868 0.031 0.000 0.976 246 T HN 0.311 nan 8.240 nan 0.000 0.441 247 V N 3.747 123.720 119.914 0.099 0.000 2.398 247 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 247 V C -0.087 176.051 176.094 0.075 0.000 1.026 247 V CA -0.686 61.678 62.300 0.107 0.000 0.868 247 V CB 1.510 33.464 31.823 0.218 0.000 0.982 247 V HN 0.842 nan 8.190 nan 0.000 0.443 248 E N 5.188 125.410 120.200 0.037 0.000 2.176 248 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 248 E C -1.219 175.406 176.600 0.042 0.000 0.893 248 E CA -0.500 55.921 56.400 0.035 0.000 0.761 248 E CB 2.604 32.308 29.700 0.007 0.000 1.133 248 E HN 0.538 nan 8.360 nan 0.000 0.409 249 I N 1.939 122.566 120.570 0.096 0.000 2.509 249 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 249 I C -0.669 175.500 176.117 0.086 0.000 1.020 249 I CA -0.668 60.685 61.300 0.087 0.000 1.088 249 I CB 1.856 39.941 38.000 0.141 0.000 1.267 249 I HN 0.411 nan 8.210 nan 0.000 0.430 250 D N 5.658 126.098 120.400 0.066 0.000 2.542 250 D HA 0.620 5.259 4.640 -0.000 0.000 0.252 250 D C -1.512 174.827 176.300 0.066 0.000 1.222 250 D CA -0.214 53.819 54.000 0.055 0.000 0.895 250 D CB 2.161 42.990 40.800 0.047 0.000 1.207 250 D HN 0.650 nan 8.370 nan 0.000 0.558 251 A N 3.442 126.262 122.820 0.001 0.000 2.381 251 A HA 0.519 4.839 4.320 -0.000 0.000 0.299 251 A C -0.047 177.414 177.584 -0.205 0.000 1.049 251 A CA -0.457 51.532 52.037 -0.080 0.000 0.715 251 A CB 1.078 19.878 19.000 -0.333 0.000 1.222 251 A HN 0.512 nan 8.150 nan 0.000 0.428 252 D N 1.457 121.813 120.400 -0.073 0.000 2.837 252 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 252 D C 1.258 177.538 176.300 -0.034 0.000 1.152 252 D CA 3.044 57.014 54.000 -0.051 0.000 0.736 252 D CB -1.121 39.571 40.800 -0.181 0.000 1.084 252 D HN 2.086 nan 8.370 nan 0.000 0.429 253 G N -0.963 107.834 108.800 -0.005 0.000 2.184 253 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.264 253 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.264 253 G C 0.371 175.264 174.900 -0.011 0.000 0.975 253 G CA 0.785 45.885 45.100 0.000 0.000 0.642 253 G HN 0.496 nan 8.290 nan 0.000 0.536 254 K N 1.056 121.435 120.400 -0.035 0.000 2.156 254 K HA 0.587 4.907 4.320 -0.000 0.000 0.271 254 K C 0.368 176.971 176.600 0.006 0.000 0.995 254 K CA 0.201 56.473 56.287 -0.025 0.000 0.890 254 K CB 1.440 33.902 32.500 -0.063 0.000 1.073 254 K HN 0.385 nan 8.250 nan 0.000 0.454 255 S N 1.826 117.548 115.700 0.038 0.000 2.607 255 S HA 0.551 5.021 4.470 -0.000 0.000 0.303 255 S C -1.307 173.381 174.600 0.146 0.000 1.086 255 S CA -0.811 57.432 58.200 0.071 0.000 0.995 255 S CB 1.077 64.301 63.200 0.040 0.000 1.084 255 S HN 0.630 nan 8.310 nan 0.000 0.507 256 Y N 0.751 121.055 120.300 0.007 0.000 2.519 256 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 256 Y C -1.106 174.809 175.900 0.026 0.000 1.089 256 Y CA -0.113 58.000 58.100 0.020 0.000 1.025 256 Y CB 1.944 40.423 38.460 0.033 0.000 1.318 256 Y HN 1.218 nan 8.280 nan 0.000 0.452 257 S N 3.649 119.031 115.700 -0.531 0.000 2.537 257 S HA 0.759 5.229 4.470 -0.000 0.000 0.270 257 S C -1.933 172.413 174.600 -0.424 0.000 1.142 257 S CA -0.644 57.379 58.200 -0.295 0.000 0.870 257 S CB 2.550 65.663 63.200 -0.144 0.000 1.112 257 S HN 0.717 nan 8.310 nan 0.000 0.466 258 D N 0.272 120.581 120.400 -0.151 0.000 2.653 258 D HA 0.596 5.236 4.640 -0.000 0.000 0.258 258 D C -0.850 175.467 176.300 0.029 0.000 1.252 258 D CA -0.106 53.848 54.000 -0.075 0.000 0.777 258 D CB 2.120 42.920 40.800 -0.001 0.000 1.339 258 D HN 0.822 nan 8.370 nan 0.000 0.422 259 T N -1.394 113.181 114.554 0.035 0.000 2.934 259 T HA 0.690 5.039 4.350 -0.000 0.000 0.283 259 T C -0.599 174.158 174.700 0.095 0.000 1.005 259 T CA -0.718 61.420 62.100 0.063 0.000 1.041 259 T CB 1.427 70.315 68.868 0.033 0.000 1.042 259 T HN 0.312 nan 8.240 nan 0.000 0.505 260 V N 1.968 121.959 119.914 0.128 0.000 2.733 260 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 260 V C -1.204 174.984 176.094 0.156 0.000 1.084 260 V CA -0.737 61.644 62.300 0.136 0.000 0.905 260 V CB 2.053 33.970 31.823 0.157 0.000 1.010 260 V HN 0.964 nan 8.190 nan 0.000 0.424 261 V N 7.789 127.765 119.914 0.103 0.000 2.370 261 V HA 0.517 4.636 4.120 -0.000 0.000 0.279 261 V C -0.164 175.984 176.094 0.090 0.000 1.029 261 V CA -0.552 61.804 62.300 0.092 0.000 0.870 261 V CB 1.496 33.345 31.823 0.044 0.000 0.984 261 V HN 0.645 nan 8.190 nan 0.000 0.451 262 I N 4.303 124.956 120.570 0.137 0.000 2.307 262 I HA 0.379 4.548 4.170 -0.000 0.000 0.289 262 I C -0.239 175.914 176.117 0.060 0.000 1.021 262 I CA -0.074 61.284 61.300 0.097 0.000 1.224 262 I CB 1.235 39.335 38.000 0.167 0.000 1.376 262 I HN 0.648 nan 8.210 nan 0.000 0.470 263 D N 6.281 126.689 120.400 0.015 0.000 2.513 263 D HA 0.206 4.846 4.640 -0.000 0.000 0.295 263 D C -0.150 176.138 176.300 -0.020 0.000 1.202 263 D CA -0.145 53.857 54.000 0.002 0.000 0.849 263 D CB 0.296 41.095 40.800 -0.002 0.000 1.116 263 D HN 0.412 nan 8.370 nan 0.000 0.502 264 D N 1.291 121.678 120.400 -0.022 0.000 2.945 264 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 264 D C -0.414 175.840 176.300 -0.077 0.000 1.158 264 D CA 0.991 54.963 54.000 -0.047 0.000 0.805 264 D CB -0.511 40.263 40.800 -0.043 0.000 1.098 264 D HN 0.541 nan 8.370 nan 0.000 0.426 265 K N -0.526 119.822 120.400 -0.088 0.000 2.527 265 K HA 0.491 4.811 4.320 -0.000 0.000 0.260 265 K C -0.687 175.795 176.600 -0.196 0.000 0.937 265 K CA -0.617 55.590 56.287 -0.132 0.000 0.826 265 K CB 2.123 34.562 32.500 -0.102 0.000 1.359 265 K HN -0.193 nan 8.250 nan 0.000 0.434 266 S N 0.989 116.491 115.700 -0.330 0.000 2.578 266 S HA 0.485 4.955 4.470 -0.000 0.000 0.283 266 S C -0.501 173.843 174.600 -0.427 0.000 1.195 266 S CA -0.782 57.068 58.200 -0.583 0.000 1.050 266 S CB 1.372 63.772 63.200 -1.335 0.000 1.012 266 S HN 0.266 nan 8.310 nan 0.000 0.511 267 V N 2.218 121.929 119.914 -0.338 0.000 2.628 267 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 267 V C -0.689 175.341 176.094 -0.108 0.000 1.045 267 V CA -0.802 61.400 62.300 -0.163 0.000 0.905 267 V CB 2.023 33.808 31.823 -0.064 0.000 0.997 267 V HN 0.868 nan 8.190 nan 0.000 0.436 268 D N 3.082 123.428 120.400 -0.089 0.000 2.440 268 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 268 D C 0.615 176.865 176.300 -0.083 0.000 1.084 268 D CA -0.358 53.582 54.000 -0.100 0.000 0.843 268 D CB 1.465 42.190 40.800 -0.125 0.000 1.097 268 D HN 0.387 nan 8.370 nan 0.000 0.531 269 L N 3.181 124.362 121.223 -0.070 0.000 2.552 269 L HA 0.269 4.609 4.340 -0.000 0.000 0.227 269 L C 1.598 178.435 176.870 -0.055 0.000 1.146 269 L CA 0.413 55.247 54.840 -0.010 0.000 0.858 269 L CB -1.059 41.047 42.059 0.079 0.000 0.969 269 L HN 0.733 nan 8.230 nan 0.000 0.451 270 G N 0.162 108.864 108.800 -0.163 0.000 2.593 270 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 270 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 270 G C -0.391 174.345 174.900 -0.272 0.000 1.312 270 G CA -0.559 44.398 45.100 -0.237 0.000 0.896 270 G HN 0.038 nan 8.290 nan 0.000 0.574 271 F N 0.403 120.316 119.950 -0.063 0.000 2.420 271 F HA 0.586 5.113 4.527 -0.000 0.000 0.352 271 F C 1.124 176.870 175.800 -0.090 0.000 1.108 271 F CA -0.269 57.690 58.000 -0.067 0.000 1.162 271 F CB 1.016 39.987 39.000 -0.049 0.000 1.118 271 F HN 0.269 nan 8.300 nan 0.000 0.510 272 I N 4.934 125.545 120.570 0.067 0.000 2.330 272 I HA 0.201 4.370 4.170 -0.000 0.000 0.286 272 I C -0.545 175.500 176.117 -0.121 0.000 1.025 272 I CA -0.678 60.520 61.300 -0.171 0.000 1.197 272 I CB 0.840 38.618 38.000 -0.369 0.000 1.358 272 I HN 0.470 nan 8.210 nan 0.000 0.467 273 K N 7.570 127.908 120.400 -0.103 0.000 2.284 273 K HA 0.550 4.870 4.320 -0.000 0.000 0.287 273 K C -0.649 175.901 176.600 -0.083 0.000 1.081 273 K CA -0.236 56.011 56.287 -0.067 0.000 0.910 273 K CB 1.076 33.553 32.500 -0.038 0.000 1.088 273 K HN 0.492 nan 8.250 nan 0.000 0.478 274 L N 0.000 121.171 121.223 -0.087 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 274 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502