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 1vle_1_T 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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 2.141 122.302 120.200 -0.065 0.000 2.354 2 E HA 0.300 4.650 4.350 0.001 0.000 0.269 2 E C -0.874 175.620 176.600 -0.177 0.000 1.036 2 E CA 0.196 56.542 56.400 -0.090 0.000 0.876 2 E CB 1.061 30.695 29.700 -0.110 0.000 1.009 2 E HN 0.620 nan 8.360 nan 0.000 0.416 3 Q N 1.983 121.688 119.800 -0.158 0.000 2.359 3 Q HA 0.315 4.655 4.340 0.001 0.000 0.275 3 Q C -1.227 174.482 176.000 -0.485 0.000 1.082 3 Q CA -0.863 54.742 55.803 -0.329 0.000 0.849 3 Q CB 1.745 30.297 28.738 -0.310 0.000 1.377 3 Q HN 0.550 nan 8.270 nan 0.000 0.452 4 Y N 0.377 120.408 120.300 -0.448 0.000 2.310 4 Y HA 0.362 4.912 4.550 0.001 0.000 0.326 4 Y C -0.701 174.749 175.900 -0.750 0.000 1.151 4 Y CA -0.200 57.604 58.100 -0.493 0.000 1.195 4 Y CB 0.822 39.116 38.460 -0.276 0.000 1.210 4 Y HN 0.474 nan 8.280 nan 0.000 0.483 5 Y N 2.262 122.484 120.300 -0.130 0.000 2.562 5 Y HA 0.511 5.061 4.550 0.001 0.000 0.345 5 Y C -0.473 175.383 175.900 -0.073 0.000 1.045 5 Y CA -1.225 56.858 58.100 -0.028 0.000 1.028 5 Y CB 2.205 40.675 38.460 0.018 0.000 1.297 5 Y HN 0.435 nan 8.280 nan 0.000 0.463 6 M N 2.766 122.528 119.600 0.270 0.000 2.327 6 M HA 0.745 5.226 4.480 0.001 0.000 0.298 6 M C -2.305 174.119 176.300 0.206 0.000 1.065 6 M CA -0.787 54.675 55.300 0.271 0.000 0.916 6 M CB 1.505 34.297 32.600 0.320 0.000 1.630 6 M HN 0.480 nan 8.290 nan 0.000 0.442 7 V N 6.249 126.258 119.914 0.158 0.000 2.444 7 V HA 0.527 4.648 4.120 0.001 0.000 0.294 7 V C -0.502 175.576 176.094 -0.027 0.000 1.022 7 V CA -0.526 61.811 62.300 0.062 0.000 0.850 7 V CB 1.764 33.623 31.823 0.060 0.000 0.992 7 V HN 0.775 nan 8.190 nan 0.000 0.426 8 I N 3.648 124.100 120.570 -0.197 0.000 2.362 8 I HA 0.360 4.531 4.170 0.001 0.000 0.289 8 I C -0.500 175.565 176.117 -0.086 0.000 0.994 8 I CA -0.365 60.776 61.300 -0.265 0.000 1.158 8 I CB 1.737 39.477 38.000 -0.433 0.000 1.315 8 I HN 0.518 nan 8.210 nan 0.000 0.451 9 D N 6.318 126.684 120.400 -0.056 0.000 2.411 9 D HA 0.137 4.778 4.640 0.001 0.000 0.225 9 D C 0.947 177.268 176.300 0.035 0.000 1.156 9 D CA -0.179 53.836 54.000 0.025 0.000 0.874 9 D CB 1.649 42.473 40.800 0.039 0.000 1.034 9 D HN 0.256 nan 8.370 nan 0.000 0.502 10 V N 4.078 124.036 119.914 0.073 0.000 2.490 10 V HA -0.232 3.888 4.120 0.001 0.000 0.250 10 V C 2.417 178.538 176.094 0.044 0.000 1.061 10 V CA 1.992 64.330 62.300 0.063 0.000 1.064 10 V CB -0.638 31.210 31.823 0.042 0.000 0.670 10 V HN 0.680 nan 8.190 nan 0.000 0.461 11 A N -0.696 122.134 122.820 0.017 0.000 2.172 11 A HA -0.150 4.171 4.320 0.001 0.000 0.216 11 A C 2.160 179.782 177.584 0.063 0.000 1.154 11 A CA 1.385 53.434 52.037 0.021 0.000 0.701 11 A CB -0.285 18.731 19.000 0.026 0.000 0.789 11 A HN 0.572 nan 8.150 nan 0.000 0.465 12 K N -1.785 118.659 120.400 0.073 0.000 2.358 12 K HA 0.150 4.471 4.320 0.001 0.000 0.200 12 K C -0.109 176.552 176.600 0.102 0.000 1.030 12 K CA -0.308 56.035 56.287 0.095 0.000 1.097 12 K CB 0.193 32.757 32.500 0.105 0.000 0.862 12 K HN 0.372 nan 8.250 nan 0.000 0.534 13 C N 2.652 122.020 119.300 0.113 0.000 2.637 13 C HA 0.049 4.510 4.460 0.001 0.000 0.418 13 C C 1.461 176.572 174.990 0.202 0.000 1.319 13 C CA 0.034 59.133 59.018 0.135 0.000 1.949 13 C CB -0.013 27.838 27.740 0.186 0.000 2.639 13 C HN 0.569 nan 8.230 nan 0.000 0.594 14 Q N 1.617 121.464 119.800 0.079 0.000 2.189 14 Q HA 0.201 4.541 4.340 0.001 0.000 0.223 14 Q C 0.195 176.046 176.000 -0.249 0.000 0.828 14 Q CA 0.225 56.057 55.803 0.049 0.000 0.967 14 Q CB 0.096 28.869 28.738 0.058 0.000 1.139 14 Q HN 0.745 nan 8.270 nan 0.000 0.497 15 D N 0.304 120.462 120.400 -0.404 0.000 2.800 15 D HA -0.198 4.443 4.640 0.001 0.000 0.232 15 D C 0.546 176.699 176.300 -0.246 0.000 1.137 15 D CA 0.997 54.671 54.000 -0.545 0.000 0.718 15 D CB -1.397 38.607 40.800 -1.326 0.000 1.084 15 D HN 0.663 nan 8.370 nan 0.000 0.432 16 C N -1.416 117.816 119.300 -0.114 0.000 2.456 16 C HA 0.195 4.655 4.460 0.001 0.000 0.279 16 C C 1.446 176.427 174.990 -0.015 0.000 1.427 16 C CA 0.342 59.330 59.018 -0.050 0.000 1.778 16 C CB -0.824 26.903 27.740 -0.022 0.000 1.842 16 C HN 0.642 nan 8.230 nan 0.000 0.531 17 N N 1.135 119.837 118.700 0.004 0.000 2.818 17 N HA -0.165 4.576 4.740 0.001 0.000 0.250 17 N C -0.064 175.497 175.510 0.086 0.000 1.108 17 N CA 0.762 53.862 53.050 0.083 0.000 0.745 17 N CB -1.450 37.114 38.487 0.130 0.000 1.104 17 N HN 0.624 nan 8.380 nan 0.000 0.557 18 N N 0.433 119.162 118.700 0.049 0.000 2.244 18 N HA -0.027 4.713 4.740 0.001 0.000 0.183 18 N C 1.810 177.339 175.510 0.032 0.000 1.016 18 N CA 1.535 54.595 53.050 0.018 0.000 0.866 18 N CB -0.288 38.195 38.487 -0.006 0.000 0.980 18 N HN 0.497 nan 8.380 nan 0.000 0.430 19 C N 0.285 119.639 119.300 0.089 0.000 2.440 19 C HA -0.093 4.367 4.460 0.001 0.000 0.282 19 C C 2.354 177.423 174.990 0.131 0.000 1.223 19 C CA 0.005 59.080 59.018 0.094 0.000 1.744 19 C CB -1.620 26.232 27.740 0.186 0.000 2.061 19 C HN 0.356 nan 8.230 nan 0.000 0.456 20 F N 1.700 121.653 119.950 0.005 0.000 2.063 20 F HA -0.253 4.275 4.527 0.000 0.000 0.298 20 F C 2.363 178.134 175.800 -0.048 0.000 1.105 20 F CA 2.209 60.200 58.000 -0.015 0.000 1.215 20 F CB -0.862 38.130 39.000 -0.013 0.000 0.972 20 F HN 0.100 nan 8.300 nan 0.000 0.483 21 M N 0.597 120.105 119.600 -0.153 0.000 2.358 21 M HA -0.001 4.479 4.480 0.001 0.000 0.264 21 M C 2.321 178.503 176.300 -0.196 0.000 1.064 21 M CA 1.480 56.612 55.300 -0.281 0.000 1.093 21 M CB -1.327 31.176 32.600 -0.161 0.000 1.401 21 M HN 0.226 nan 8.290 nan 0.000 0.440 22 G N -1.223 107.514 108.800 -0.104 0.000 2.404 22 G HA2 -0.206 3.754 3.960 0.001 0.000 0.215 22 G HA3 -0.206 3.754 3.960 0.001 0.000 0.215 22 G C 1.628 176.453 174.900 -0.124 0.000 1.174 22 G CA 1.003 46.047 45.100 -0.095 0.000 0.780 22 G HN 0.507 nan 8.290 nan 0.000 0.537 23 C N 0.620 119.882 119.300 -0.063 0.000 2.442 23 C HA -0.020 4.440 4.460 0.001 0.000 0.279 23 C C 3.065 177.959 174.990 -0.160 0.000 1.237 23 C CA 1.169 60.185 59.018 -0.004 0.000 1.722 23 C CB -0.819 26.985 27.740 0.107 0.000 2.056 23 C HN 0.450 nan 8.230 nan 0.000 0.469 24 M N 0.496 119.937 119.600 -0.264 0.000 2.113 24 M HA -0.244 4.237 4.480 0.001 0.000 0.255 24 M C 1.841 177.994 176.300 -0.246 0.000 1.073 24 M CA 2.435 57.540 55.300 -0.324 0.000 1.091 24 M CB -1.334 30.990 32.600 -0.460 0.000 1.309 24 M HN 0.451 nan 8.290 nan 0.000 0.407 25 D N -0.001 120.265 120.400 -0.222 0.000 2.123 25 D HA -0.212 4.429 4.640 0.001 0.000 0.196 25 D C 1.836 178.034 176.300 -0.171 0.000 0.992 25 D CA 1.631 55.527 54.000 -0.173 0.000 0.833 25 D CB 0.034 40.748 40.800 -0.143 0.000 0.954 25 D HN 0.320 nan 8.370 nan 0.000 0.455 26 E N -1.384 118.665 120.200 -0.252 0.000 2.170 26 E HA -0.073 4.277 4.350 0.001 0.000 0.191 26 E C 1.419 177.824 176.600 -0.325 0.000 0.981 26 E CA 1.137 57.334 56.400 -0.340 0.000 0.830 26 E CB 0.066 29.401 29.700 -0.608 0.000 0.775 26 E HN 0.480 nan 8.360 nan 0.000 0.470 27 H N -1.353 117.691 119.070 -0.042 0.000 3.017 27 H HA 0.165 4.722 4.556 0.001 0.000 0.255 27 H C 1.471 176.686 175.328 -0.188 0.000 0.990 27 H CA 0.394 56.396 56.048 -0.077 0.000 1.205 27 H CB 0.327 29.922 29.762 -0.278 0.000 1.460 27 H HN 0.128 nan 8.280 nan 0.000 0.478 28 E N 1.650 121.764 120.200 -0.143 0.000 2.077 28 E HA -0.073 4.277 4.350 0.001 0.000 0.193 28 E C 1.575 178.091 176.600 -0.140 0.000 0.989 28 E CA 0.681 56.976 56.400 -0.174 0.000 0.800 28 E CB 0.095 29.671 29.700 -0.206 0.000 0.746 28 E HN 0.350 nan 8.360 nan 0.000 0.452 29 L N 0.898 122.039 121.223 -0.137 0.000 2.728 29 L HA 0.146 4.487 4.340 0.001 0.000 0.238 29 L C -0.121 176.642 176.870 -0.179 0.000 1.143 29 L CA -0.096 54.660 54.840 -0.139 0.000 0.937 29 L CB 0.234 42.218 42.059 -0.125 0.000 1.225 29 L HN -0.075 nan 8.230 nan 0.000 0.507 30 N N 0.289 118.863 118.700 -0.209 0.000 2.328 30 N HA 0.390 5.130 4.740 0.001 0.000 0.299 30 N C -0.972 174.242 175.510 -0.493 0.000 1.179 30 N CA -0.432 52.369 53.050 -0.415 0.000 0.793 30 N CB 1.872 40.060 38.487 -0.499 0.000 1.366 30 N HN -0.004 nan 8.380 nan 0.000 0.493 31 E N 0.237 120.003 120.200 -0.722 0.000 2.222 31 E HA 0.356 4.707 4.350 0.001 0.000 0.267 31 E C -1.058 175.082 176.600 -0.767 0.000 0.884 31 E CA -0.498 55.598 56.400 -0.508 0.000 0.764 31 E CB 1.830 31.365 29.700 -0.275 0.000 1.169 31 E HN 0.411 nan 8.360 nan 0.000 0.413 32 W N 3.919 125.218 121.300 -0.002 0.000 2.443 32 W HA 0.319 4.980 4.660 0.001 0.000 0.303 32 W C -2.318 174.298 176.519 0.163 0.000 0.991 32 W CA -2.129 55.235 57.345 0.031 0.000 1.522 32 W CB 1.047 30.414 29.460 -0.155 0.000 1.315 32 W HN 0.307 nan 8.180 nan 0.000 0.419 33 P HA -0.017 nan 4.420 nan 0.000 0.258 33 P C 1.032 178.415 177.300 0.139 0.000 1.172 33 P CA 1.982 65.180 63.100 0.164 0.000 0.762 33 P CB 0.499 32.267 31.700 0.113 0.000 0.764 34 G N 1.625 110.440 108.800 0.025 0.000 2.199 34 G HA2 -0.339 3.621 3.960 0.001 0.000 0.254 34 G HA3 -0.339 3.621 3.960 0.001 0.000 0.254 34 G C 0.510 175.256 174.900 -0.256 0.000 0.982 34 G CA 0.177 45.184 45.100 -0.154 0.000 0.632 34 G HN 0.514 nan 8.290 nan 0.000 0.529 35 Y N -0.506 119.884 120.300 0.149 0.000 2.697 35 Y HA 0.566 5.116 4.550 0.001 0.000 0.268 35 Y C 1.427 177.386 175.900 0.098 0.000 1.092 35 Y CA 0.922 59.105 58.100 0.137 0.000 1.304 35 Y CB 0.886 39.445 38.460 0.165 0.000 1.446 35 Y HN 0.407 nan 8.280 nan 0.000 0.491 36 T N -0.396 114.352 114.554 0.323 0.000 2.977 36 T HA 0.672 5.022 4.350 0.001 0.000 0.345 36 T C -1.355 173.469 174.700 0.206 0.000 1.562 36 T CA -0.360 61.868 62.100 0.213 0.000 1.090 36 T CB 0.770 69.762 68.868 0.207 0.000 1.383 36 T HN 0.331 nan 8.240 nan 0.000 0.484 37 A N 2.240 125.141 122.820 0.134 0.000 2.249 37 A HA 0.774 5.095 4.320 0.001 0.000 0.281 37 A C 0.863 178.516 177.584 0.116 0.000 1.127 37 A CA 0.090 52.171 52.037 0.073 0.000 0.833 37 A CB -0.102 18.914 19.000 0.026 0.000 1.140 37 A HN 1.703 nan 8.150 nan 0.000 0.502 38 S N 0.146 115.862 115.700 0.026 0.000 2.566 38 S HA 0.261 4.731 4.470 0.001 0.000 0.280 38 S C 0.340 174.973 174.600 0.054 0.000 1.343 38 S CA -0.085 58.122 58.200 0.012 0.000 1.036 38 S CB -0.045 63.113 63.200 -0.071 0.000 0.866 38 S HN 0.832 nan 8.310 nan 0.000 0.526 39 M N 1.996 121.584 119.600 -0.019 0.000 2.242 39 M HA 0.172 4.652 4.480 0.001 0.000 0.344 39 M C 0.077 176.265 176.300 -0.187 0.000 1.140 39 M CA -0.262 54.967 55.300 -0.119 0.000 1.160 39 M CB 0.757 32.995 32.600 -0.603 0.000 1.491 39 M HN 0.935 nan 8.290 nan 0.000 0.459 40 Q N 3.705 123.334 119.800 -0.285 0.000 2.256 40 Q HA 0.283 4.623 4.340 0.001 0.000 0.254 40 Q C -0.961 174.775 176.000 -0.440 0.000 0.916 40 Q CA -0.524 55.010 55.803 -0.448 0.000 0.932 40 Q CB 0.956 29.244 28.738 -0.751 0.000 1.207 40 Q HN 0.720 nan 8.270 nan 0.000 0.426 41 R N 2.000 122.343 120.500 -0.261 0.000 2.502 41 R HA 0.130 4.471 4.340 0.001 0.000 0.292 41 R C 0.844 177.075 176.300 -0.114 0.000 0.998 41 R CA 1.408 57.406 56.100 -0.171 0.000 1.056 41 R CB 0.233 30.463 30.300 -0.115 0.000 0.939 41 R HN 1.061 nan 8.270 nan 0.000 0.411 42 G N 1.242 110.026 108.800 -0.027 0.000 2.259 42 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 42 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 42 G C 0.058 175.019 174.900 0.102 0.000 1.001 42 G CA -0.418 44.721 45.100 0.066 0.000 0.627 42 G HN 0.730 nan 8.290 nan 0.000 0.501 43 H N 0.437 119.438 119.070 -0.114 0.000 2.671 43 H HA 0.530 5.087 4.556 0.001 0.000 0.372 43 H C 0.600 175.673 175.328 -0.425 0.000 1.227 43 H CA -0.090 55.719 56.048 -0.398 0.000 1.426 43 H CB 0.475 30.122 29.762 -0.191 0.000 1.480 43 H HN 0.138 nan 8.280 nan 0.000 0.611 44 R N 2.275 122.324 120.500 -0.752 0.000 2.681 44 R HA -0.005 4.335 4.340 0.001 0.000 0.277 44 R C -0.077 176.257 176.300 0.056 0.000 1.563 44 R CA -0.356 55.566 56.100 -0.295 0.000 1.673 44 R CB 0.311 30.456 30.300 -0.260 0.000 1.258 44 R HN 0.674 nan 8.270 nan 0.000 0.650 45 W N 0.673 121.938 121.300 -0.058 0.000 2.325 45 W HA -0.129 4.531 4.660 0.001 0.000 0.299 45 W C 0.942 177.526 176.519 0.108 0.000 1.215 45 W CA 0.571 57.968 57.345 0.088 0.000 1.244 45 W CB -0.133 29.369 29.460 0.070 0.000 1.140 45 W HN 0.223 nan 8.180 nan 0.000 0.523 46 M N 1.677 121.471 119.600 0.323 0.000 2.047 46 M HA 0.242 4.722 4.480 0.001 0.000 0.342 46 M C -0.881 175.442 176.300 0.038 0.000 1.058 46 M CA -0.290 55.136 55.300 0.210 0.000 0.991 46 M CB 0.354 33.104 32.600 0.249 0.000 1.474 46 M HN -0.232 nan 8.290 nan 0.000 0.419 47 N N 6.053 124.788 118.700 0.059 0.000 2.476 47 N HA 0.356 5.096 4.740 0.001 0.000 0.257 47 N C -1.557 173.948 175.510 -0.007 0.000 0.970 47 N CA -0.230 52.811 53.050 -0.014 0.000 0.938 47 N CB 0.718 39.259 38.487 0.090 0.000 1.144 47 N HN 0.829 nan 8.380 nan 0.000 0.500 48 I N 3.017 123.550 120.570 -0.061 0.000 2.281 48 I HA 0.119 4.289 4.170 0.001 0.000 0.293 48 I C 0.585 176.728 176.117 0.044 0.000 1.085 48 I CA -0.499 60.799 61.300 -0.004 0.000 1.257 48 I CB 0.518 38.506 38.000 -0.021 0.000 1.430 48 I HN 0.184 nan 8.210 nan 0.000 0.489 49 E N 7.211 127.439 120.200 0.046 0.000 2.354 49 E HA 0.332 4.683 4.350 0.001 0.000 0.269 49 E C -0.322 176.501 176.600 0.373 0.000 1.036 49 E CA -0.267 56.225 56.400 0.153 0.000 0.876 49 E CB 1.201 30.947 29.700 0.076 0.000 1.009 49 E HN 0.483 nan 8.360 nan 0.000 0.416 50 R N 2.125 122.871 120.500 0.411 0.000 2.562 50 R HA 0.533 4.874 4.340 0.001 0.000 0.298 50 R C 0.145 176.548 176.300 0.172 0.000 0.961 50 R CA -0.722 55.623 56.100 0.408 0.000 0.881 50 R CB 2.272 32.799 30.300 0.379 0.000 1.159 50 R HN 0.249 nan 8.270 nan 0.000 0.450 51 R N 2.274 122.732 120.500 -0.071 0.000 2.518 51 R HA 0.166 4.506 4.340 0.001 0.000 0.296 51 R C -1.073 175.056 176.300 -0.284 0.000 1.080 51 R CA -0.360 55.551 56.100 -0.315 0.000 0.922 51 R CB 1.662 31.434 30.300 -0.880 0.000 1.184 51 R HN 0.702 nan 8.270 nan 0.000 0.445 52 E N 3.378 123.468 120.200 -0.183 0.000 2.301 52 E HA 0.322 4.673 4.350 0.001 0.000 0.275 52 E C -0.441 176.078 176.600 -0.136 0.000 1.030 52 E CA -0.422 55.897 56.400 -0.135 0.000 0.852 52 E CB 1.518 31.174 29.700 -0.074 0.000 1.060 52 E HN 0.369 nan 8.360 nan 0.000 0.401 53 R N 0.706 121.149 120.500 -0.094 0.000 2.854 53 R HA 0.603 4.943 4.340 0.001 0.000 0.271 53 R C 0.066 176.313 176.300 -0.088 0.000 0.994 53 R CA -0.420 55.608 56.100 -0.119 0.000 0.945 53 R CB 1.891 32.124 30.300 -0.111 0.000 1.194 53 R HN 0.776 nan 8.270 nan 0.000 0.476 54 G N 0.638 109.318 108.800 -0.200 0.000 2.697 54 G HA2 -0.272 3.688 3.960 0.001 0.000 0.240 54 G HA3 -0.272 3.688 3.960 0.001 0.000 0.240 54 G C -0.565 174.295 174.900 -0.067 0.000 1.346 54 G CA -0.085 44.924 45.100 -0.152 0.000 0.887 54 G HN 0.834 nan 8.290 nan 0.000 0.569 55 T N -3.191 111.335 114.554 -0.045 0.000 2.903 55 T HA 0.569 4.920 4.350 0.001 0.000 0.299 55 T C -0.316 174.379 174.700 -0.008 0.000 1.093 55 T CA -0.037 62.055 62.100 -0.013 0.000 1.002 55 T CB 2.075 70.930 68.868 -0.022 0.000 1.127 55 T HN 1.678 nan 8.240 nan 0.000 0.488 56 Y N 4.117 124.378 120.300 -0.065 0.000 2.702 56 Y HA 0.291 4.841 4.550 0.001 0.000 0.336 56 Y C -1.273 174.565 175.900 -0.103 0.000 1.235 56 Y CA -1.021 57.033 58.100 -0.076 0.000 1.492 56 Y CB 0.785 39.208 38.460 -0.062 0.000 1.308 56 Y HN 0.519 nan 8.280 nan 0.000 0.589 57 P HA 0.134 nan 4.420 nan 0.000 0.262 57 P C -0.369 176.601 177.300 -0.549 0.000 1.304 57 P CA 0.505 62.855 63.100 -1.250 0.000 0.859 57 P CB 0.389 31.238 31.700 -1.417 0.000 1.310 58 R N 1.028 121.312 120.500 -0.360 0.000 2.791 58 R HA 0.190 4.530 4.340 0.001 0.000 0.357 58 R C 0.235 176.488 176.300 -0.079 0.000 1.173 58 R CA -0.277 55.678 56.100 -0.242 0.000 1.060 58 R CB -0.172 29.976 30.300 -0.252 0.000 1.406 58 R HN 0.398 nan 8.270 nan 0.000 0.580 59 N N 0.310 118.976 118.700 -0.058 0.000 2.458 59 N HA 0.224 4.965 4.740 0.001 0.000 0.271 59 N C -0.585 174.942 175.510 0.029 0.000 1.210 59 N CA -0.638 52.434 53.050 0.038 0.000 0.978 59 N CB 0.850 39.353 38.487 0.027 0.000 1.206 59 N HN -0.043 nan 8.380 nan 0.000 0.536 60 D N -1.096 119.341 120.400 0.062 0.000 2.677 60 D HA 0.507 5.148 4.640 0.001 0.000 0.298 60 D C -1.261 175.024 176.300 -0.026 0.000 1.250 60 D CA -0.655 53.351 54.000 0.010 0.000 0.888 60 D CB 0.971 41.767 40.800 -0.006 0.000 1.397 60 D HN 0.652 nan 8.370 nan 0.000 0.461 61 I N -0.587 119.932 120.570 -0.086 0.000 2.842 61 I HA 0.459 4.629 4.170 0.001 0.000 0.297 61 I C -1.933 173.990 176.117 -0.323 0.000 1.380 61 I CA -0.547 60.627 61.300 -0.211 0.000 1.018 61 I CB 1.871 39.733 38.000 -0.231 0.000 1.311 61 I HN 0.422 nan 8.210 nan 0.000 0.439 62 N N 4.402 122.839 118.700 -0.437 0.000 2.416 62 N HA 0.510 5.250 4.740 0.001 0.000 0.276 62 N C -2.027 173.262 175.510 -0.369 0.000 1.261 62 N CA -0.422 52.420 53.050 -0.347 0.000 0.790 62 N CB 2.229 40.674 38.487 -0.070 0.000 1.554 62 N HN 0.390 nan 8.380 nan 0.000 0.481 63 Y N -0.292 120.141 120.300 0.222 0.000 2.570 63 Y HA 0.517 5.068 4.550 0.000 0.000 0.345 63 Y C 0.268 176.163 175.900 -0.007 0.000 1.014 63 Y CA -0.943 57.276 58.100 0.198 0.000 1.063 63 Y CB 2.140 40.661 38.460 0.102 0.000 1.272 63 Y HN 0.181 nan 8.280 nan 0.000 0.477 64 R N 2.544 122.980 120.500 -0.107 0.000 2.472 64 R HA 0.432 4.772 4.340 0.001 0.000 0.294 64 R C -3.266 172.957 176.300 -0.128 0.000 1.243 64 R CA -1.929 53.952 56.100 -0.366 0.000 1.023 64 R CB 1.278 30.863 30.300 -1.192 0.000 1.157 64 R HN 0.339 nan 8.270 nan 0.000 0.530 65 P HA 0.067 nan 4.420 nan 0.000 0.267 65 P C -1.083 176.323 177.300 0.176 0.000 1.209 65 P CA 0.297 63.462 63.100 0.109 0.000 0.763 65 P CB 1.029 32.801 31.700 0.120 0.000 0.816 66 T N 5.997 120.629 114.554 0.130 0.000 2.991 66 T HA 0.349 4.699 4.350 0.001 0.000 0.347 66 T C -2.244 172.551 174.700 0.159 0.000 1.122 66 T CA -1.433 60.760 62.100 0.154 0.000 1.062 66 T CB 1.018 69.928 68.868 0.069 0.000 1.043 66 T HN 0.292 nan 8.240 nan 0.000 0.491 67 P HA 0.364 nan 4.420 nan 0.000 0.346 67 P C -0.064 177.308 177.300 0.120 0.000 1.306 67 P CA -0.655 62.553 63.100 0.179 0.000 0.778 67 P CB 0.858 32.678 31.700 0.199 0.000 1.710 68 C N 0.542 119.912 119.300 0.118 0.000 2.536 68 C HA 0.235 4.696 4.460 0.001 0.000 0.396 68 C C 2.231 177.236 174.990 0.024 0.000 1.279 68 C CA -0.411 58.588 59.018 -0.031 0.000 2.148 68 C CB -1.182 26.396 27.740 -0.271 0.000 2.584 68 C HN 0.347 nan 8.230 nan 0.000 0.579 69 M N 2.355 121.847 119.600 -0.179 0.000 2.492 69 M HA 0.034 4.515 4.480 0.001 0.000 0.262 69 M C 1.000 177.282 176.300 -0.030 0.000 1.090 69 M CA 0.897 56.076 55.300 -0.201 0.000 1.110 69 M CB -1.458 30.787 32.600 -0.590 0.000 1.407 69 M HN 0.925 nan 8.290 nan 0.000 0.470 70 H N -0.667 118.331 119.070 -0.121 0.000 2.636 70 H HA -0.152 4.405 4.556 0.001 0.000 0.312 70 H C 0.491 175.778 175.328 -0.068 0.000 1.106 70 H CA 0.422 56.423 56.048 -0.079 0.000 1.139 70 H CB -2.303 27.427 29.762 -0.053 0.000 1.423 70 H HN 0.573 nan 8.280 nan 0.000 0.407 71 C N -1.090 118.198 119.300 -0.019 0.000 2.641 71 C HA -0.023 4.437 4.460 0.001 0.000 0.412 71 C C 2.152 177.163 174.990 0.035 0.000 1.312 71 C CA -0.217 58.803 59.018 0.003 0.000 1.838 71 C CB 0.654 28.404 27.740 0.016 0.000 2.682 71 C HN 0.657 nan 8.230 nan 0.000 0.627 72 E N 1.132 121.363 120.200 0.051 0.000 2.110 72 E HA -0.204 4.147 4.350 0.001 0.000 0.193 72 E C 0.900 177.532 176.600 0.053 0.000 0.988 72 E CA 1.233 57.668 56.400 0.060 0.000 0.804 72 E CB -0.109 29.640 29.700 0.082 0.000 0.745 72 E HN 0.830 nan 8.360 nan 0.000 0.458 73 N N 0.377 119.109 118.700 0.054 0.000 3.114 73 N HA 0.270 5.010 4.740 0.001 0.000 0.289 73 N C -1.240 174.298 175.510 0.047 0.000 1.519 73 N CA -0.451 52.628 53.050 0.049 0.000 1.026 73 N CB 0.521 39.038 38.487 0.051 0.000 1.306 73 N HN -0.012 nan 8.380 nan 0.000 0.495 74 A N 2.303 125.145 122.820 0.037 0.000 2.484 74 A HA 0.205 4.525 4.320 0.001 0.000 0.268 74 A C -1.459 176.140 177.584 0.025 0.000 1.114 74 A CA -0.988 51.066 52.037 0.028 0.000 0.780 74 A CB 0.317 19.317 19.000 -0.001 0.000 1.061 74 A HN 0.477 nan 8.150 nan 0.000 0.505 75 P HA -0.167 nan 4.420 nan 0.000 0.215 75 P C 1.466 178.770 177.300 0.007 0.000 1.153 75 P CA 1.933 65.044 63.100 0.018 0.000 0.853 75 P CB -0.123 31.588 31.700 0.019 0.000 0.788 76 C N -2.840 116.460 119.300 -0.001 0.000 2.448 76 C HA 0.030 4.490 4.460 0.001 0.000 0.280 76 C C 2.555 177.543 174.990 -0.003 0.000 1.398 76 C CA -0.130 58.882 59.018 -0.010 0.000 1.774 76 C CB -1.755 25.968 27.740 -0.029 0.000 1.888 76 C HN 0.063 nan 8.230 nan 0.000 0.519 77 V N 2.123 122.037 119.914 0.000 0.000 2.323 77 V HA -0.097 4.023 4.120 0.001 0.000 0.244 77 V C 3.059 179.168 176.094 0.025 0.000 1.041 77 V CA 2.212 64.522 62.300 0.017 0.000 1.025 77 V CB -1.310 30.526 31.823 0.023 0.000 0.656 77 V HN 0.598 nan 8.190 nan 0.000 0.451 78 A N -0.305 122.527 122.820 0.020 0.000 2.019 78 A HA -0.172 4.149 4.320 0.001 0.000 0.219 78 A C 2.123 179.716 177.584 0.015 0.000 1.164 78 A CA 1.705 53.754 52.037 0.020 0.000 0.644 78 A CB -0.236 18.774 19.000 0.018 0.000 0.805 78 A HN 0.609 nan 8.150 nan 0.000 0.449 79 K N -1.476 118.931 120.400 0.011 0.000 2.402 79 K HA 0.146 4.466 4.320 0.001 0.000 0.203 79 K C 1.538 178.144 176.600 0.011 0.000 1.077 79 K CA 0.453 56.745 56.287 0.008 0.000 1.051 79 K CB 0.396 32.897 32.500 0.000 0.000 0.907 79 K HN 0.314 nan 8.250 nan 0.000 0.554 80 G N 1.846 110.655 108.800 0.016 0.000 2.776 80 G HA2 -0.216 3.745 3.960 0.001 0.000 0.209 80 G HA3 -0.216 3.745 3.960 0.001 0.000 0.209 80 G C 0.597 175.515 174.900 0.030 0.000 1.145 80 G CA -0.063 45.050 45.100 0.022 0.000 0.791 80 G HN 0.354 nan 8.290 nan 0.000 0.530 81 N N -0.352 118.364 118.700 0.027 0.000 2.716 81 N HA -0.231 4.509 4.740 0.001 0.000 0.250 81 N C 1.440 176.970 175.510 0.034 0.000 1.033 81 N CA 1.568 54.633 53.050 0.026 0.000 0.727 81 N CB -1.309 37.191 38.487 0.021 0.000 0.950 81 N HN 1.049 nan 8.380 nan 0.000 0.541 82 G N -2.069 106.758 108.800 0.046 0.000 2.195 82 G HA2 -0.273 3.687 3.960 0.001 0.000 0.246 82 G HA3 -0.273 3.687 3.960 0.001 0.000 0.246 82 G C 0.975 175.922 174.900 0.078 0.000 0.984 82 G CA 1.040 46.174 45.100 0.056 0.000 0.633 82 G HN 1.123 nan 8.290 nan 0.000 0.525 83 A N -0.785 122.078 122.820 0.071 0.000 2.067 83 A HA 0.624 4.945 4.320 0.001 0.000 0.217 83 A C 1.041 178.683 177.584 0.097 0.000 1.156 83 A CA 1.739 53.823 52.037 0.078 0.000 0.683 83 A CB 0.286 19.322 19.000 0.059 0.000 0.808 83 A HN 1.133 nan 8.150 nan 0.000 0.455 84 V N -0.004 119.963 119.914 0.089 0.000 2.656 84 V HA 0.555 4.676 4.120 0.001 0.000 0.307 84 V C -0.808 175.355 176.094 0.115 0.000 1.051 84 V CA -0.788 61.538 62.300 0.042 0.000 0.893 84 V CB 1.296 33.103 31.823 -0.026 0.000 0.999 84 V HN 0.469 nan 8.190 nan 0.000 0.426 85 Y N 1.086 121.386 120.300 0.001 0.000 2.581 85 Y HA 0.772 5.322 4.550 0.001 0.000 0.345 85 Y C -0.625 175.288 175.900 0.023 0.000 1.036 85 Y CA -1.281 56.826 58.100 0.010 0.000 1.042 85 Y CB 1.822 40.288 38.460 0.010 0.000 1.289 85 Y HN 0.592 nan 8.280 nan 0.000 0.471 86 Q N 3.469 123.364 119.800 0.158 0.000 2.333 86 Q HA 0.482 4.823 4.340 0.001 0.000 0.265 86 Q C -0.871 175.243 176.000 0.189 0.000 0.989 86 Q CA -0.837 55.022 55.803 0.094 0.000 0.842 86 Q CB 1.196 29.977 28.738 0.071 0.000 1.262 86 Q HN 0.897 nan 8.270 nan 0.000 0.451 87 R N 2.313 122.916 120.500 0.172 0.000 2.580 87 R HA 0.128 4.468 4.340 0.001 0.000 0.267 87 R C 0.633 176.998 176.300 0.109 0.000 1.125 87 R CA -0.429 55.784 56.100 0.188 0.000 1.188 87 R CB 0.504 30.925 30.300 0.202 0.000 1.155 87 R HN 0.728 nan 8.270 nan 0.000 0.586 88 E N 0.953 121.204 120.200 0.085 0.000 2.150 88 E HA -0.171 4.179 4.350 0.001 0.000 0.193 88 E C 0.673 177.278 176.600 0.007 0.000 0.985 88 E CA 1.401 57.826 56.400 0.042 0.000 0.814 88 E CB -0.006 29.712 29.700 0.030 0.000 0.752 88 E HN 0.575 nan 8.360 nan 0.000 0.466 89 D N -0.972 119.433 120.400 0.009 0.000 2.324 89 D HA 0.032 4.672 4.640 0.001 0.000 0.235 89 D C 1.235 177.505 176.300 -0.050 0.000 1.095 89 D CA 0.721 54.679 54.000 -0.070 0.000 0.871 89 D CB 0.279 41.024 40.800 -0.093 0.000 0.906 89 D HN 0.215 nan 8.370 nan 0.000 0.522 90 G N 0.268 109.066 108.800 -0.003 0.000 2.268 90 G HA2 -0.287 3.674 3.960 0.001 0.000 0.240 90 G HA3 -0.287 3.674 3.960 0.001 0.000 0.240 90 G C 0.283 175.218 174.900 0.058 0.000 1.010 90 G CA 0.013 45.108 45.100 -0.009 0.000 0.618 90 G HN 0.439 nan 8.290 nan 0.000 0.516 91 I N 1.909 122.538 120.570 0.099 0.000 2.668 91 I HA 0.240 4.411 4.170 0.001 0.000 0.285 91 I C 0.628 176.844 176.117 0.165 0.000 1.168 91 I CA -0.000 61.384 61.300 0.139 0.000 1.424 91 I CB 1.032 39.099 38.000 0.112 0.000 1.377 91 I HN -0.072 nan 8.210 nan 0.000 0.560 92 V N 8.413 128.519 119.914 0.320 0.000 2.350 92 V HA 0.399 4.520 4.120 0.001 0.000 0.276 92 V C 0.165 176.153 176.094 -0.176 0.000 1.028 92 V CA -0.382 61.900 62.300 -0.031 0.000 0.860 92 V CB 1.111 32.858 31.823 -0.126 0.000 0.990 92 V HN 0.468 nan 8.190 nan 0.000 0.453 93 L N 5.518 126.487 121.223 -0.424 0.000 2.370 93 L HA 0.631 4.971 4.340 0.001 0.000 0.266 93 L C -0.454 176.122 176.870 -0.491 0.000 1.002 93 L CA -0.719 53.852 54.840 -0.449 0.000 0.818 93 L CB 2.543 44.339 42.059 -0.438 0.000 1.325 93 L HN 0.425 nan 8.230 nan 0.000 0.418 94 I N 1.407 121.825 120.570 -0.252 0.000 2.428 94 I HA 0.088 4.258 4.170 0.001 0.000 0.289 94 I C 0.180 176.292 176.117 -0.008 0.000 1.019 94 I CA -0.173 61.052 61.300 -0.125 0.000 1.351 94 I CB 1.114 39.048 38.000 -0.110 0.000 1.412 94 I HN 0.571 nan 8.210 nan 0.000 0.513 95 D N 8.712 129.179 120.400 0.113 0.000 2.344 95 D HA 0.116 4.757 4.640 0.001 0.000 0.253 95 D C -1.741 174.605 176.300 0.078 0.000 1.255 95 D CA -1.673 52.435 54.000 0.180 0.000 0.894 95 D CB 1.582 42.496 40.800 0.191 0.000 1.067 95 D HN 0.220 nan 8.370 nan 0.000 0.492 96 P HA -0.141 nan 4.420 nan 0.000 0.220 96 P C 0.838 178.151 177.300 0.022 0.000 1.144 96 P CA 0.961 64.079 63.100 0.030 0.000 0.800 96 P CB 0.527 32.253 31.700 0.042 0.000 0.772 97 E N -0.595 119.623 120.200 0.030 0.000 2.083 97 E HA 0.028 4.379 4.350 0.001 0.000 0.193 97 E C 1.803 178.421 176.600 0.030 0.000 0.950 97 E CA 0.767 57.181 56.400 0.022 0.000 0.849 97 E CB -0.506 29.202 29.700 0.014 0.000 0.827 97 E HN 0.246 nan 8.360 nan 0.000 0.465 98 K N 1.032 121.455 120.400 0.038 0.000 2.211 98 K HA -0.060 4.261 4.320 0.001 0.000 0.204 98 K C 1.817 178.449 176.600 0.053 0.000 1.047 98 K CA 1.112 57.424 56.287 0.042 0.000 0.935 98 K CB -0.035 32.493 32.500 0.047 0.000 0.728 98 K HN 0.003 nan 8.250 nan 0.000 0.452 99 A N 1.442 124.297 122.820 0.057 0.000 2.218 99 A HA 0.005 4.325 4.320 0.001 0.000 0.209 99 A C 0.195 177.836 177.584 0.095 0.000 1.168 99 A CA 0.079 52.159 52.037 0.072 0.000 0.804 99 A CB -0.040 18.995 19.000 0.059 0.000 0.834 99 A HN 0.114 nan 8.150 nan 0.000 0.482 100 K N -0.333 120.108 120.400 0.068 0.000 2.489 100 K HA 0.272 4.593 4.320 0.001 0.000 0.278 100 K C 1.168 177.861 176.600 0.155 0.000 1.000 100 K CA 0.755 57.089 56.287 0.078 0.000 1.012 100 K CB 0.055 32.582 32.500 0.044 0.000 0.903 100 K HN 0.579 nan 8.250 nan 0.000 0.485 101 G N 2.617 111.584 108.800 0.278 0.000 2.168 101 G HA2 -0.325 3.636 3.960 0.001 0.000 0.263 101 G HA3 -0.325 3.636 3.960 0.001 0.000 0.263 101 G C -0.277 174.795 174.900 0.288 0.000 0.977 101 G CA 0.241 45.547 45.100 0.343 0.000 0.659 101 G HN 0.581 nan 8.290 nan 0.000 0.533 102 K N 0.308 120.909 120.400 0.334 0.000 2.423 102 K HA 0.350 4.671 4.320 0.001 0.000 0.234 102 K C 1.177 177.865 176.600 0.147 0.000 1.051 102 K CA -0.528 55.862 56.287 0.171 0.000 1.021 102 K CB 0.842 33.419 32.500 0.128 0.000 1.474 102 K HN 0.200 nan 8.250 nan 0.000 0.474 103 K N 1.115 121.393 120.400 -0.203 0.000 2.217 103 K HA -0.144 4.177 4.320 0.001 0.000 0.202 103 K C 0.915 177.408 176.600 -0.178 0.000 1.051 103 K CA 1.197 57.211 56.287 -0.456 0.000 0.952 103 K CB 0.215 32.202 32.500 -0.855 0.000 0.736 103 K HN 0.338 nan 8.250 nan 0.000 0.453 104 E N 1.446 121.576 120.200 -0.117 0.000 2.219 104 E HA -0.180 4.171 4.350 0.001 0.000 0.198 104 E C 1.705 178.282 176.600 -0.039 0.000 0.998 104 E CA 0.794 57.148 56.400 -0.075 0.000 0.818 104 E CB -0.458 29.211 29.700 -0.051 0.000 0.741 104 E HN 0.223 nan 8.360 nan 0.000 0.477 105 L N 0.278 121.499 121.223 -0.002 0.000 2.043 105 L HA -0.241 4.099 4.340 0.001 0.000 0.212 105 L C 2.262 179.127 176.870 -0.010 0.000 1.075 105 L CA 1.208 56.056 54.840 0.013 0.000 0.752 105 L CB -0.510 41.583 42.059 0.056 0.000 0.891 105 L HN 0.232 nan 8.230 nan 0.000 0.432 106 L N -0.562 120.655 121.223 -0.010 0.000 2.081 106 L HA -0.279 4.061 4.340 0.001 0.000 0.212 106 L C 1.985 178.816 176.870 -0.065 0.000 1.080 106 L CA 1.248 56.061 54.840 -0.046 0.000 0.754 106 L CB -0.764 41.264 42.059 -0.052 0.000 0.893 106 L HN 0.375 nan 8.230 nan 0.000 0.433 107 D N -0.638 119.726 120.400 -0.060 0.000 2.348 107 D HA -0.099 4.541 4.640 0.001 0.000 0.216 107 D C 2.018 178.289 176.300 -0.048 0.000 0.970 107 D CA 1.596 55.561 54.000 -0.059 0.000 0.889 107 D CB -0.002 40.763 40.800 -0.059 0.000 0.912 107 D HN 0.449 nan 8.370 nan 0.000 0.524 108 T N -2.240 112.291 114.554 -0.038 0.000 3.148 108 T HA 0.031 4.381 4.350 0.001 0.000 0.253 108 T C 0.890 175.574 174.700 -0.026 0.000 1.134 108 T CA -0.333 61.750 62.100 -0.029 0.000 1.051 108 T CB -0.519 68.338 68.868 -0.019 0.000 0.959 108 T HN -0.039 nan 8.240 nan 0.000 0.525 109 C N 3.036 122.316 119.300 -0.034 0.000 2.255 109 C HA 0.523 4.983 4.460 0.001 0.000 0.326 109 C C -1.127 173.836 174.990 -0.045 0.000 1.258 109 C CA -1.637 57.372 59.018 -0.014 0.000 1.676 109 C CB 0.991 28.720 27.740 -0.018 0.000 2.314 109 C HN 0.373 nan 8.230 nan 0.000 0.509 110 P HA 0.001 nan 4.420 nan 0.000 0.225 110 P C 0.244 177.329 177.300 -0.357 0.000 1.156 110 P CA 1.174 64.124 63.100 -0.251 0.000 0.787 110 P CB 0.063 31.542 31.700 -0.369 0.000 0.802 111 Y N -1.474 118.801 120.300 -0.042 0.000 2.478 111 Y HA 0.335 4.885 4.550 0.001 0.000 0.261 111 Y C 1.814 177.681 175.900 -0.055 0.000 1.127 111 Y CA 0.361 58.439 58.100 -0.036 0.000 1.288 111 Y CB -0.593 37.852 38.460 -0.025 0.000 1.084 111 Y HN -0.094 nan 8.280 nan 0.000 0.530 112 G N 1.054 109.871 108.800 0.028 0.000 2.305 112 G HA2 -0.305 3.656 3.960 0.001 0.000 0.287 112 G HA3 -0.305 3.656 3.960 0.001 0.000 0.287 112 G C 0.869 175.693 174.900 -0.127 0.000 1.036 112 G CA 0.680 45.735 45.100 -0.076 0.000 0.887 112 G HN 0.549 nan 8.290 nan 0.000 0.505 113 V N -2.493 117.390 119.914 -0.051 0.000 3.541 113 V HA 0.481 4.601 4.120 0.001 0.000 0.267 113 V C 1.463 177.509 176.094 -0.080 0.000 1.213 113 V CA 1.395 63.688 62.300 -0.011 0.000 1.149 113 V CB -0.516 31.326 31.823 0.033 0.000 0.822 113 V HN 0.708 nan 8.190 nan 0.000 0.462 114 M N 0.000 119.464 119.600 -0.227 0.000 2.367 114 M HA 0.687 5.167 4.480 0.001 0.000 0.339 114 M C -1.190 174.860 176.300 -0.417 0.000 1.177 114 M CA -0.600 54.578 55.300 -0.203 0.000 1.068 114 M CB 1.214 33.726 32.600 -0.147 0.000 1.602 114 M HN 0.027 nan 8.290 nan 0.000 0.457 115 Y N 0.143 120.339 120.300 -0.174 0.000 2.562 115 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 115 Y C -1.032 174.811 175.900 -0.095 0.000 1.025 115 Y CA -0.864 57.064 58.100 -0.286 0.000 1.082 115 Y CB 1.587 39.487 38.460 -0.933 0.000 1.264 115 Y HN 0.726 nan 8.280 nan 0.000 0.478 116 W N 4.573 125.885 121.300 0.020 0.000 2.316 116 W HA 0.252 4.913 4.660 0.000 0.000 0.308 116 W C -0.787 175.958 176.519 0.377 0.000 1.106 116 W CA -0.551 56.889 57.345 0.159 0.000 1.262 116 W CB 1.118 30.639 29.460 0.100 0.000 1.233 116 W HN 0.532 nan 8.180 nan 0.000 0.447 117 N N 5.112 123.669 118.700 -0.238 0.000 2.415 117 N HA -0.048 4.692 4.740 0.001 0.000 0.246 117 N C 1.043 176.250 175.510 -0.504 0.000 1.078 117 N CA 0.327 53.278 53.050 -0.166 0.000 0.942 117 N CB 0.898 39.333 38.487 -0.088 0.000 1.140 117 N HN 0.462 nan 8.380 nan 0.000 0.501 118 E N 2.653 122.757 120.200 -0.161 0.000 2.033 118 E HA -0.260 4.090 4.350 0.001 0.000 0.199 118 E C 1.077 177.648 176.600 -0.048 0.000 1.011 118 E CA 1.350 57.754 56.400 0.007 0.000 0.815 118 E CB -0.036 29.744 29.700 0.134 0.000 0.755 118 E HN 0.759 nan 8.360 nan 0.000 0.451 119 E N 0.305 120.472 120.200 -0.056 0.000 2.085 119 E HA -0.193 4.157 4.350 0.001 0.000 0.194 119 E C 1.494 178.047 176.600 -0.077 0.000 0.994 119 E CA 1.077 57.447 56.400 -0.049 0.000 0.801 119 E CB 0.184 29.854 29.700 -0.051 0.000 0.743 119 E HN 0.096 nan 8.360 nan 0.000 0.453 120 E N 0.501 120.619 120.200 -0.136 0.000 2.489 120 E HA -0.021 4.330 4.350 0.001 0.000 0.193 120 E C -0.074 176.397 176.600 -0.215 0.000 1.057 120 E CA 0.015 56.328 56.400 -0.145 0.000 0.866 120 E CB -0.003 29.618 29.700 -0.131 0.000 0.916 120 E HN 0.274 nan 8.360 nan 0.000 0.500 121 N N 0.552 119.071 118.700 -0.301 0.000 2.705 121 N HA -0.189 4.551 4.740 0.001 0.000 0.255 121 N C -0.665 174.501 175.510 -0.573 0.000 1.008 121 N CA 0.803 53.670 53.050 -0.305 0.000 0.742 121 N CB -1.165 37.339 38.487 0.027 0.000 0.906 121 N HN 0.097 nan 8.380 nan 0.000 0.541 122 V N -1.313 117.938 119.914 -1.106 0.000 3.225 122 V HA 0.716 4.836 4.120 0.001 0.000 0.293 122 V C -1.052 174.674 176.094 -0.614 0.000 1.405 122 V CA -0.409 61.477 62.300 -0.690 0.000 1.038 122 V CB 2.114 33.792 31.823 -0.241 0.000 1.123 122 V HN 0.343 nan 8.190 nan 0.000 0.447 123 A N 4.177 126.936 122.820 -0.102 0.000 2.388 123 A HA 0.794 5.114 4.320 0.001 0.000 0.257 123 A C -0.298 177.254 177.584 -0.053 0.000 1.095 123 A CA -0.162 51.914 52.037 0.065 0.000 0.791 123 A CB 0.521 19.621 19.000 0.166 0.000 1.029 123 A HN 0.855 nan 8.150 nan 0.000 0.489 124 Q N 0.325 120.090 119.800 -0.058 0.000 2.451 124 Q HA 0.660 5.001 4.340 0.001 0.000 0.281 124 Q C -1.004 174.696 176.000 -0.501 0.000 1.099 124 Q CA -0.944 54.723 55.803 -0.226 0.000 0.806 124 Q CB 2.701 31.468 28.738 0.049 0.000 1.419 124 Q HN 0.875 nan 8.270 nan 0.000 0.427 125 K N -1.852 117.902 120.400 -1.077 0.000 2.886 125 K HA 0.316 4.637 4.320 0.001 0.000 0.291 125 K C -1.347 174.582 176.600 -1.118 0.000 1.057 125 K CA -0.806 54.823 56.287 -1.095 0.000 0.797 125 K CB -0.002 32.232 32.500 -0.443 0.000 1.490 125 K HN 0.589 nan 8.250 nan 0.000 0.365 126 C N 1.967 120.979 119.300 -0.480 0.000 2.437 126 C HA 0.173 4.633 4.460 0.001 0.000 0.399 126 C C 1.574 176.504 174.990 -0.099 0.000 1.478 126 C CA 1.179 60.121 59.018 -0.127 0.000 1.538 126 C CB -0.932 26.855 27.740 0.078 0.000 2.506 126 C HN 0.772 nan 8.230 nan 0.000 0.603 127 T N 1.980 116.538 114.554 0.007 0.000 2.975 127 T HA 0.137 4.488 4.350 0.001 0.000 0.257 127 T C 0.910 175.665 174.700 0.092 0.000 1.003 127 T CA 0.444 62.588 62.100 0.074 0.000 0.932 127 T CB -0.213 68.678 68.868 0.038 0.000 1.087 127 T HN 1.007 nan 8.240 nan 0.000 0.512 128 M N 1.194 120.819 119.600 0.042 0.000 2.620 128 M HA -0.216 4.265 4.480 0.001 0.000 0.208 128 M C -0.100 176.057 176.300 -0.237 0.000 0.468 128 M CA 0.250 55.460 55.300 -0.150 0.000 0.603 128 M CB -2.285 30.102 32.600 -0.355 0.000 2.246 128 M HN 0.619 nan 8.290 nan 0.000 0.753 129 C N -0.641 118.582 119.300 -0.130 0.000 3.267 129 C HA -0.159 4.302 4.460 0.001 0.000 0.260 129 C C 2.033 176.703 174.990 -0.533 0.000 1.396 129 C CA 0.568 59.393 59.018 -0.323 0.000 2.176 129 C CB -3.099 24.284 27.740 -0.596 0.000 1.417 129 C HN 0.933 nan 8.230 nan 0.000 0.517 130 A N 1.329 123.974 122.820 -0.291 0.000 1.940 130 A HA -0.200 4.121 4.320 0.001 0.000 0.219 130 A C 2.117 179.381 177.584 -0.534 0.000 1.176 130 A CA 1.978 53.867 52.037 -0.248 0.000 0.631 130 A CB -0.614 18.428 19.000 0.070 0.000 0.814 130 A HN 1.035 nan 8.150 nan 0.000 0.446 131 H N -0.492 117.913 119.070 -1.107 0.000 2.387 131 H HA -0.044 4.512 4.556 0.001 0.000 0.299 131 H C 1.825 176.706 175.328 -0.746 0.000 1.090 131 H CA 1.583 56.834 56.048 -1.329 0.000 1.332 131 H CB -0.805 28.070 29.762 -1.479 0.000 1.386 131 H HN 0.460 nan 8.280 nan 0.000 0.516 132 L N 0.355 120.722 121.223 -1.427 0.000 2.095 132 L HA -0.038 4.302 4.340 0.001 0.000 0.204 132 L C 2.928 179.526 176.870 -0.454 0.000 1.080 132 L CA 0.482 54.676 54.840 -1.076 0.000 0.759 132 L CB -0.256 40.880 42.059 -1.538 0.000 0.914 132 L HN 0.146 nan 8.230 nan 0.000 0.439 133 L N -0.390 120.598 121.223 -0.393 0.000 2.191 133 L HA -0.193 4.148 4.340 0.001 0.000 0.212 133 L C 1.621 178.494 176.870 0.005 0.000 1.103 133 L CA 0.809 55.569 54.840 -0.134 0.000 0.769 133 L CB -0.515 41.398 42.059 -0.243 0.000 0.908 133 L HN 0.296 nan 8.230 nan 0.000 0.438 134 D N -0.973 119.399 120.400 -0.047 0.000 2.348 134 D HA -0.036 4.604 4.640 0.001 0.000 0.211 134 D C 0.537 176.868 176.300 0.051 0.000 0.998 134 D CA 0.645 54.681 54.000 0.061 0.000 0.873 134 D CB 0.128 41.011 40.800 0.139 0.000 0.925 134 D HN 0.159 nan 8.370 nan 0.000 0.524 135 D N 1.191 121.588 120.400 -0.005 0.000 2.373 135 D HA 0.026 4.667 4.640 0.001 0.000 0.227 135 D C 1.080 177.422 176.300 0.070 0.000 1.091 135 D CA -0.189 53.828 54.000 0.029 0.000 0.840 135 D CB 1.235 42.027 40.800 -0.013 0.000 1.060 135 D HN -0.169 nan 8.370 nan 0.000 0.502 136 E N 1.651 121.890 120.200 0.065 0.000 2.171 136 E HA -0.135 4.215 4.350 0.001 0.000 0.197 136 E C 1.611 178.240 176.600 0.048 0.000 0.997 136 E CA 0.831 57.264 56.400 0.055 0.000 0.810 136 E CB 0.214 29.940 29.700 0.043 0.000 0.738 136 E HN 0.435 nan 8.360 nan 0.000 0.467 137 S N 0.360 116.098 115.700 0.063 0.000 2.387 137 S HA -0.167 4.303 4.470 0.001 0.000 0.230 137 S C 0.748 175.399 174.600 0.085 0.000 1.035 137 S CA 0.437 58.675 58.200 0.063 0.000 1.014 137 S CB -0.387 62.859 63.200 0.078 0.000 0.836 137 S HN 0.478 nan 8.310 nan 0.000 0.466 138 W N 3.301 124.535 121.300 -0.110 0.000 2.518 138 W HA 0.285 4.945 4.660 0.001 0.000 0.439 138 W C 1.182 177.613 176.519 -0.146 0.000 1.075 138 W CA -0.467 56.780 57.345 -0.165 0.000 1.646 138 W CB -0.204 29.111 29.460 -0.242 0.000 1.721 138 W HN 0.287 nan 8.180 nan 0.000 0.386 139 A N 6.721 129.262 122.820 -0.465 0.000 1.892 139 A HA -0.225 4.096 4.320 0.001 0.000 0.218 139 A C -0.272 176.935 177.584 -0.628 0.000 1.188 139 A CA 1.684 53.449 52.037 -0.453 0.000 0.631 139 A CB -1.803 16.994 19.000 -0.338 0.000 0.822 139 A HN 0.487 nan 8.150 nan 0.000 0.447 140 P HA -0.155 nan 4.420 nan 0.000 0.218 140 P C 0.024 177.015 177.300 -0.515 0.000 1.146 140 P CA 1.341 63.916 63.100 -0.875 0.000 0.813 140 P CB -0.173 30.655 31.700 -1.454 0.000 0.778 141 K N -1.467 118.591 120.400 -0.569 0.000 3.035 141 K HA -0.196 4.125 4.320 0.001 0.000 0.262 141 K C 0.306 176.931 176.600 0.042 0.000 1.024 141 K CA 0.715 56.951 56.287 -0.085 0.000 0.748 141 K CB -2.041 30.457 32.500 -0.004 0.000 1.247 141 K HN 0.423 nan 8.250 nan 0.000 0.482 142 M N -3.781 115.816 119.600 -0.004 0.000 2.644 142 M HA 0.565 5.045 4.480 0.001 0.000 0.273 142 M C -3.069 173.061 176.300 -0.285 0.000 1.253 142 M CA -2.464 52.656 55.300 -0.300 0.000 0.852 142 M CB 2.262 34.780 32.600 -0.136 0.000 1.708 142 M HN -0.353 nan 8.290 nan 0.000 0.471 143 P HA 0.224 nan 4.420 nan 0.000 0.271 143 P C 0.048 177.190 177.300 -0.263 0.000 1.244 143 P CA -0.384 62.418 63.100 -0.497 0.000 0.793 143 P CB 0.482 31.839 31.700 -0.572 0.000 0.984 144 R N 0.353 120.704 120.500 -0.249 0.000 2.075 144 R HA -0.088 4.252 4.340 0.001 0.000 0.232 144 R C 2.067 178.286 176.300 -0.135 0.000 1.126 144 R CA 1.540 57.556 56.100 -0.141 0.000 0.963 144 R CB -1.967 28.225 30.300 -0.181 0.000 0.858 144 R HN 0.585 nan 8.270 nan 0.000 0.435 145 C N 0.519 119.682 119.300 -0.228 0.000 2.413 145 C HA -0.038 4.422 4.460 0.001 0.000 0.278 145 C C 2.856 177.483 174.990 -0.605 0.000 1.224 145 C CA 0.539 59.352 59.018 -0.341 0.000 1.732 145 C CB -1.494 25.992 27.740 -0.423 0.000 2.050 145 C HN 0.486 nan 8.230 nan 0.000 0.463 146 A N 0.117 122.413 122.820 -0.874 0.000 1.917 146 A HA -0.283 4.038 4.320 0.001 0.000 0.219 146 A C 2.262 179.710 177.584 -0.226 0.000 1.182 146 A CA 2.152 53.755 52.037 -0.724 0.000 0.633 146 A CB -1.249 17.509 19.000 -0.404 0.000 0.819 146 A HN 0.855 nan 8.150 nan 0.000 0.448 147 H N -0.817 118.125 119.070 -0.214 0.000 2.428 147 H HA -0.039 4.517 4.556 0.001 0.000 0.296 147 H C 1.372 176.646 175.328 -0.089 0.000 1.062 147 H CA 1.466 57.454 56.048 -0.100 0.000 1.350 147 H CB 0.064 29.833 29.762 0.012 0.000 1.403 147 H HN 0.428 nan 8.280 nan 0.000 0.533 148 N N 0.036 118.662 118.700 -0.124 0.000 2.463 148 N HA -0.038 4.703 4.740 0.001 0.000 0.181 148 N C 0.092 175.520 175.510 -0.138 0.000 1.078 148 N CA 0.017 52.986 53.050 -0.135 0.000 0.902 148 N CB -0.207 38.244 38.487 -0.060 0.000 0.970 148 N HN 0.151 nan 8.380 nan 0.000 0.451 149 C N -0.327 118.898 119.300 -0.126 0.000 2.642 149 C HA 0.331 4.791 4.460 0.001 0.000 0.420 149 C C 1.819 176.679 174.990 -0.215 0.000 1.349 149 C CA -0.025 58.950 59.018 -0.070 0.000 1.821 149 C CB -0.055 27.727 27.740 0.070 0.000 2.637 149 C HN 0.546 nan 8.230 nan 0.000 0.605 150 G N 1.719 110.400 108.800 -0.199 0.000 3.228 150 G HA2 0.116 4.076 3.960 0.001 0.000 0.245 150 G HA3 0.116 4.076 3.960 0.001 0.000 0.245 150 G C 0.912 175.617 174.900 -0.324 0.000 1.051 150 G CA 0.082 45.007 45.100 -0.291 0.000 0.809 150 G HN 0.685 nan 8.290 nan 0.000 0.531 151 S N 0.487 116.059 115.700 -0.213 0.000 2.578 151 S HA 0.247 4.718 4.470 0.001 0.000 0.231 151 S C 0.346 175.076 174.600 0.217 0.000 0.994 151 S CA -0.662 57.559 58.200 0.035 0.000 0.956 151 S CB -0.110 63.142 63.200 0.086 0.000 0.870 151 S HN 0.381 nan 8.310 nan 0.000 0.494 152 F N -0.012 119.982 119.950 0.074 0.000 3.074 152 F HA -0.223 4.304 4.527 0.001 0.000 0.287 152 F C 1.064 176.903 175.800 0.066 0.000 0.932 152 F CA -0.168 57.878 58.000 0.077 0.000 0.995 152 F CB -2.441 36.590 39.000 0.053 0.000 0.966 152 F HN 0.081 nan 8.300 nan 0.000 0.721 153 V N -2.078 117.921 119.914 0.142 0.000 2.535 153 V HA -0.114 4.006 4.120 0.001 0.000 0.246 153 V C 1.024 177.065 176.094 -0.088 0.000 1.045 153 V CA 1.227 63.513 62.300 -0.022 0.000 1.058 153 V CB -0.251 31.444 31.823 -0.213 0.000 0.689 153 V HN 0.319 nan 8.190 nan 0.000 0.461 154 Y N 0.286 120.636 120.300 0.083 0.000 2.310 154 Y HA 0.537 5.088 4.550 0.001 0.000 0.326 154 Y C 0.427 176.399 175.900 0.120 0.000 1.151 154 Y CA -0.744 57.411 58.100 0.092 0.000 1.195 154 Y CB 0.814 39.323 38.460 0.082 0.000 1.210 154 Y HN 0.079 nan 8.280 nan 0.000 0.483 155 E N 3.389 123.769 120.200 0.299 0.000 2.580 155 E HA 0.227 4.578 4.350 0.001 0.000 0.248 155 E C -1.946 174.817 176.600 0.271 0.000 1.018 155 E CA -0.505 56.033 56.400 0.231 0.000 0.775 155 E CB 0.474 30.257 29.700 0.139 0.000 1.378 155 E HN 0.524 nan 8.360 nan 0.000 0.401 156 F N 5.904 125.938 119.950 0.140 0.000 2.411 156 F HA 0.462 4.989 4.527 0.001 0.000 0.350 156 F C -1.307 174.575 175.800 0.137 0.000 1.114 156 F CA -0.519 57.556 58.000 0.126 0.000 1.135 156 F CB 0.417 39.459 39.000 0.069 0.000 1.120 156 F HN 0.357 nan 8.300 nan 0.000 0.495 157 L N 3.248 124.234 121.223 -0.396 0.000 2.469 157 L HA 0.606 4.946 4.340 0.001 0.000 0.256 157 L C -1.409 175.331 176.870 -0.217 0.000 1.006 157 L CA -1.359 53.358 54.840 -0.206 0.000 0.832 157 L CB 1.763 43.798 42.059 -0.040 0.000 1.421 157 L HN 0.487 nan 8.230 nan 0.000 0.410 158 K N 0.340 120.696 120.400 -0.074 0.000 2.483 158 K HA 0.760 5.080 4.320 0.001 0.000 0.256 158 K C -1.060 175.521 176.600 -0.032 0.000 0.961 158 K CA -0.086 56.141 56.287 -0.099 0.000 0.873 158 K CB 1.509 33.890 32.500 -0.199 0.000 1.107 158 K HN 0.984 nan 8.250 nan 0.000 0.432 159 T N 0.522 115.117 114.554 0.068 0.000 2.626 159 T HA 0.346 4.697 4.350 0.001 0.000 0.299 159 T C -0.904 173.862 174.700 0.111 0.000 1.181 159 T CA -0.413 61.718 62.100 0.051 0.000 1.053 159 T CB 1.008 69.877 68.868 0.002 0.000 1.566 159 T HN 0.621 nan 8.240 nan 0.000 0.486 160 T N 0.581 115.160 114.554 0.042 0.000 2.913 160 T HA 0.482 4.833 4.350 0.001 0.000 0.287 160 T C -1.967 172.754 174.700 0.034 0.000 1.008 160 T CA -1.256 60.873 62.100 0.048 0.000 1.067 160 T CB 0.861 69.732 68.868 0.005 0.000 0.996 160 T HN 0.317 nan 8.240 nan 0.000 0.513 161 P HA -0.042 nan 4.420 nan 0.000 0.216 161 P C 1.203 178.470 177.300 -0.055 0.000 1.150 161 P CA 0.902 64.031 63.100 0.047 0.000 0.837 161 P CB 0.101 31.864 31.700 0.105 0.000 0.786 162 E N -0.258 119.921 120.200 -0.035 0.000 2.051 162 E HA -0.138 4.212 4.350 0.001 0.000 0.192 162 E C 2.144 178.691 176.600 -0.088 0.000 0.991 162 E CA 1.572 57.943 56.400 -0.049 0.000 0.799 162 E CB -1.313 28.370 29.700 -0.028 0.000 0.748 162 E HN 0.118 nan 8.360 nan 0.000 0.449 163 A N 0.581 123.342 122.820 -0.098 0.000 1.883 163 A HA -0.221 4.099 4.320 0.001 0.000 0.217 163 A C 2.208 179.669 177.584 -0.204 0.000 1.186 163 A CA 2.049 54.013 52.037 -0.122 0.000 0.624 163 A CB -0.562 18.378 19.000 -0.099 0.000 0.822 163 A HN 0.275 nan 8.150 nan 0.000 0.444 164 M N 0.239 119.644 119.600 -0.325 0.000 2.117 164 M HA -0.020 4.460 4.480 0.001 0.000 0.262 164 M C 2.135 178.188 176.300 -0.411 0.000 1.065 164 M CA 1.703 56.684 55.300 -0.532 0.000 1.114 164 M CB -0.683 31.260 32.600 -1.094 0.000 1.361 164 M HN 0.381 nan 8.290 nan 0.000 0.408 165 A N -0.257 122.402 122.820 -0.268 0.000 1.908 165 A HA -0.236 4.084 4.320 0.001 0.000 0.218 165 A C 2.280 179.777 177.584 -0.146 0.000 1.181 165 A CA 2.134 54.071 52.037 -0.167 0.000 0.627 165 A CB -0.851 18.100 19.000 -0.081 0.000 0.818 165 A HN 0.617 nan 8.150 nan 0.000 0.445 166 K N -0.213 120.107 120.400 -0.134 0.000 2.057 166 K HA -0.165 4.155 4.320 0.001 0.000 0.206 166 K C 2.175 178.704 176.600 -0.119 0.000 1.050 166 K CA 1.670 57.896 56.287 -0.101 0.000 0.935 166 K CB -0.180 32.269 32.500 -0.084 0.000 0.715 166 K HN 0.449 nan 8.250 nan 0.000 0.439 167 K N 0.413 120.711 120.400 -0.170 0.000 2.026 167 K HA -0.125 4.195 4.320 0.001 0.000 0.208 167 K C 1.929 178.421 176.600 -0.180 0.000 1.048 167 K CA 1.503 57.685 56.287 -0.175 0.000 0.929 167 K CB -0.032 32.328 32.500 -0.233 0.000 0.713 167 K HN -0.004 nan 8.250 nan 0.000 0.439 168 V N 1.681 121.439 119.914 -0.260 0.000 2.282 168 V HA -0.279 3.842 4.120 0.001 0.000 0.249 168 V C 2.399 178.441 176.094 -0.086 0.000 1.057 168 V CA 2.294 64.461 62.300 -0.222 0.000 1.032 168 V CB -0.537 31.125 31.823 -0.268 0.000 0.645 168 V HN 0.500 nan 8.190 nan 0.000 0.447 169 E N -0.065 120.092 120.200 -0.071 0.000 2.051 169 E HA -0.260 4.091 4.350 0.001 0.000 0.192 169 E C 2.206 178.793 176.600 -0.022 0.000 0.991 169 E CA 1.727 58.109 56.400 -0.029 0.000 0.799 169 E CB -0.072 29.611 29.700 -0.029 0.000 0.748 169 E HN 0.731 nan 8.360 nan 0.000 0.449 170 E N 0.282 120.460 120.200 -0.036 0.000 2.031 170 E HA -0.176 4.174 4.350 0.001 0.000 0.193 170 E C 1.764 178.358 176.600 -0.012 0.000 0.994 170 E CA 1.207 57.593 56.400 -0.024 0.000 0.800 170 E CB -0.028 29.651 29.700 -0.034 0.000 0.752 170 E HN 0.322 nan 8.360 nan 0.000 0.447 171 E N -0.269 119.918 120.200 -0.020 0.000 2.476 171 E HA 0.068 4.418 4.350 0.001 0.000 0.191 171 E C 0.476 177.094 176.600 0.030 0.000 1.064 171 E CA 0.152 56.554 56.400 0.003 0.000 0.866 171 E CB 0.411 30.105 29.700 -0.010 0.000 0.952 171 E HN 0.350 nan 8.360 nan 0.000 0.492 172 G N 2.108 110.924 108.800 0.027 0.000 2.356 172 G HA2 -0.305 3.656 3.960 0.001 0.000 0.296 172 G HA3 -0.305 3.656 3.960 0.001 0.000 0.296 172 G C 0.171 175.127 174.900 0.093 0.000 1.022 172 G CA 0.086 45.221 45.100 0.059 0.000 0.961 172 G HN 0.195 nan 8.290 nan 0.000 0.510 173 L N -0.781 120.485 121.223 0.072 0.000 2.461 173 L HA 0.471 4.812 4.340 0.001 0.000 0.272 173 L C 0.883 177.896 176.870 0.237 0.000 1.197 173 L CA 0.221 55.143 54.840 0.137 0.000 0.836 173 L CB 0.503 42.585 42.059 0.038 0.000 1.105 173 L HN 0.378 nan 8.230 nan 0.000 0.477 174 E N 0.642 121.027 120.200 0.308 0.000 2.410 174 E HA 0.662 5.012 4.350 0.001 0.000 0.269 174 E C -1.314 175.477 176.600 0.319 0.000 0.937 174 E CA -0.830 55.746 56.400 0.293 0.000 0.793 174 E CB 2.727 32.564 29.700 0.228 0.000 1.314 174 E HN 0.375 nan 8.360 nan 0.000 0.447 175 V N -1.957 118.088 119.914 0.218 0.000 3.074 175 V HA 0.597 4.717 4.120 0.001 0.000 0.314 175 V C -0.340 175.853 176.094 0.165 0.000 1.117 175 V CA -1.053 61.346 62.300 0.164 0.000 1.014 175 V CB 1.316 33.143 31.823 0.006 0.000 1.057 175 V HN 0.593 nan 8.190 nan 0.000 0.438 176 I N 1.837 122.509 120.570 0.170 0.000 2.441 176 I HA 0.327 4.498 4.170 0.001 0.000 0.287 176 I C 0.574 176.846 176.117 0.258 0.000 1.049 176 I CA -0.358 61.040 61.300 0.163 0.000 1.381 176 I CB 0.850 38.950 38.000 0.167 0.000 1.409 176 I HN 0.828 nan 8.210 nan 0.000 0.523 177 K N 4.194 124.683 120.400 0.148 0.000 3.653 177 K HA -0.171 4.150 4.320 0.001 0.000 0.275 177 K C -2.154 174.507 176.600 0.102 0.000 0.962 177 K CA -0.240 56.097 56.287 0.083 0.000 0.773 177 K CB -1.006 31.474 32.500 -0.033 0.000 1.463 177 K HN 0.472 nan 8.250 nan 0.000 0.450 178 P HA -0.263 nan 4.420 nan 0.000 0.216 178 P C 1.400 178.740 177.300 0.067 0.000 1.150 178 P CA 1.356 64.512 63.100 0.093 0.000 0.837 178 P CB 0.075 31.829 31.700 0.090 0.000 0.786 179 E N 0.638 120.866 120.200 0.046 0.000 2.187 179 E HA -0.204 4.147 4.350 0.001 0.000 0.199 179 E C 1.786 178.397 176.600 0.017 0.000 1.004 179 E CA 1.319 57.736 56.400 0.027 0.000 0.813 179 E CB -1.466 28.242 29.700 0.013 0.000 0.736 179 E HN 0.309 nan 8.360 nan 0.000 0.468 180 L N 0.316 121.545 121.223 0.010 0.000 2.275 180 L HA 0.010 4.350 4.340 0.001 0.000 0.215 180 L C 1.750 178.637 176.870 0.029 0.000 1.119 180 L CA 0.763 55.600 54.840 -0.004 0.000 0.790 180 L CB -0.780 41.248 42.059 -0.052 0.000 0.919 180 L HN 0.412 nan 8.230 nan 0.000 0.443 181 G N 0.368 109.199 108.800 0.053 0.000 2.198 181 G HA2 -0.351 3.609 3.960 0.001 0.000 0.260 181 G HA3 -0.351 3.609 3.960 0.001 0.000 0.260 181 G C 0.890 175.833 174.900 0.070 0.000 1.025 181 G CA 0.732 45.867 45.100 0.059 0.000 0.769 181 G HN 0.444 nan 8.290 nan 0.000 0.507 182 T N -2.339 112.274 114.554 0.098 0.000 3.088 182 T HA 0.273 4.624 4.350 0.001 0.000 0.259 182 T C 0.987 175.740 174.700 0.089 0.000 1.122 182 T CA 0.948 63.112 62.100 0.108 0.000 1.095 182 T CB -0.114 68.863 68.868 0.181 0.000 0.930 182 T HN 0.876 nan 8.240 nan 0.000 0.508 183 K N 1.241 121.692 120.400 0.084 0.000 4.361 183 K HA -0.104 4.216 4.320 0.001 0.000 0.294 183 K C -2.739 173.870 176.600 0.014 0.000 0.970 183 K CA -0.153 56.171 56.287 0.061 0.000 0.913 183 K CB -1.428 31.122 32.500 0.084 0.000 1.583 183 K HN 0.382 nan 8.250 nan 0.000 0.438 184 P HA -0.068 nan 4.420 nan 0.000 0.271 184 P C 0.282 177.461 177.300 -0.202 0.000 1.233 184 P CA -0.064 62.948 63.100 -0.147 0.000 0.789 184 P CB 0.466 32.033 31.700 -0.221 0.000 0.951 185 R N -0.173 120.267 120.500 -0.100 0.000 2.472 185 R HA 0.285 4.625 4.340 0.001 0.000 0.279 185 R C -0.768 175.569 176.300 0.062 0.000 0.953 185 R CA -0.083 56.056 56.100 0.065 0.000 1.088 185 R CB -0.098 30.230 30.300 0.047 0.000 1.197 185 R HN 0.107 nan 8.270 nan 0.000 0.536 186 V N 2.650 122.475 119.914 -0.148 0.000 2.311 186 V HA 0.326 4.446 4.120 0.001 0.000 0.275 186 V C -1.028 174.879 176.094 -0.311 0.000 1.022 186 V CA -0.679 61.553 62.300 -0.113 0.000 0.830 186 V CB 0.348 32.118 31.823 -0.088 0.000 1.012 186 V HN 0.108 nan 8.190 nan 0.000 0.452 187 Y N 3.820 124.038 120.300 -0.138 0.000 2.453 187 Y HA 0.638 5.188 4.550 0.001 0.000 0.326 187 Y C -0.329 175.352 175.900 -0.365 0.000 1.186 187 Y CA -0.788 57.242 58.100 -0.117 0.000 1.200 187 Y CB 1.330 39.781 38.460 -0.014 0.000 1.247 187 Y HN 0.494 nan 8.280 nan 0.000 0.482 188 Y N 0.669 121.083 120.300 0.189 0.000 2.409 188 Y HA 0.407 4.957 4.550 0.001 0.000 0.343 188 Y C -0.186 175.780 175.900 0.109 0.000 0.973 188 Y CA -1.243 56.917 58.100 0.100 0.000 1.064 188 Y CB 1.873 40.360 38.460 0.045 0.000 1.207 188 Y HN 0.359 nan 8.280 nan 0.000 0.452 189 K N 2.859 123.377 120.400 0.197 0.000 2.206 189 K HA 0.296 4.616 4.320 0.001 0.000 0.264 189 K C -0.311 176.373 176.600 0.139 0.000 0.967 189 K CA -0.314 56.063 56.287 0.150 0.000 0.844 189 K CB 0.470 33.028 32.500 0.097 0.000 1.099 189 K HN 0.824 nan 8.250 nan 0.000 0.441 190 N N 2.938 121.736 118.700 0.163 0.000 2.754 190 N HA -0.209 4.532 4.740 0.001 0.000 0.248 190 N C 0.410 175.868 175.510 -0.087 0.000 1.093 190 N CA 0.426 53.534 53.050 0.096 0.000 0.699 190 N CB -0.907 37.582 38.487 0.004 0.000 1.016 190 N HN 0.568 nan 8.380 nan 0.000 0.552 191 L N 0.535 121.816 121.223 0.097 0.000 2.353 191 L HA -0.118 4.223 4.340 0.001 0.000 0.220 191 L C 2.260 179.164 176.870 0.056 0.000 1.133 191 L CA 1.623 56.508 54.840 0.075 0.000 0.798 191 L CB -0.639 41.503 42.059 0.138 0.000 0.922 191 L HN 0.456 nan 8.230 nan 0.000 0.445 192 Y N -1.796 118.578 120.300 0.124 0.000 2.256 192 Y HA -0.170 4.381 4.550 0.001 0.000 0.288 192 Y C 2.265 178.234 175.900 0.115 0.000 1.155 192 Y CA 0.895 59.062 58.100 0.111 0.000 1.203 192 Y CB -0.947 37.572 38.460 0.098 0.000 0.980 192 Y HN -0.006 nan 8.280 nan 0.000 0.530 193 R N -0.169 119.939 120.500 -0.654 0.000 2.105 193 R HA -0.171 4.169 4.340 0.001 0.000 0.239 193 R C 1.993 178.260 176.300 -0.054 0.000 1.135 193 R CA 1.697 57.583 56.100 -0.357 0.000 0.967 193 R CB -1.150 28.924 30.300 -0.377 0.000 0.861 193 R HN 0.537 nan 8.270 nan 0.000 0.442 194 F N 1.121 120.985 119.950 -0.143 0.000 2.317 194 F HA 0.043 4.570 4.527 0.001 0.000 0.290 194 F C 2.035 177.805 175.800 -0.050 0.000 1.075 194 F CA 0.833 58.776 58.000 -0.096 0.000 1.380 194 F CB 0.287 39.218 39.000 -0.116 0.000 1.093 194 F HN -0.046 nan 8.300 nan 0.000 0.524 195 E N -0.224 120.074 120.200 0.163 0.000 2.190 195 E HA -0.023 4.327 4.350 0.001 0.000 0.191 195 E C 0.600 177.239 176.600 0.065 0.000 0.978 195 E CA 0.412 56.876 56.400 0.107 0.000 0.839 195 E CB 0.168 29.953 29.700 0.142 0.000 0.787 195 E HN 0.118 nan 8.360 nan 0.000 0.473 196 K N 0.872 121.340 120.400 0.113 0.000 2.520 196 K HA 0.340 4.661 4.320 0.001 0.000 0.256 196 K C 0.239 176.886 176.600 0.077 0.000 1.033 196 K CA -0.445 55.914 56.287 0.120 0.000 1.007 196 K CB 0.422 33.044 32.500 0.203 0.000 1.330 196 K HN -0.081 nan 8.250 nan 0.000 0.507 197 N N -0.544 118.198 118.700 0.070 0.000 2.697 197 N HA 0.400 5.140 4.740 0.001 0.000 0.272 197 N C -1.185 174.361 175.510 0.059 0.000 1.381 197 N CA -0.435 52.603 53.050 -0.019 0.000 0.797 197 N CB 1.811 40.231 38.487 -0.112 0.000 1.523 197 N HN 0.464 nan 8.380 nan 0.000 0.518 198 Y N -2.619 117.681 120.300 0.000 0.000 2.615 198 Y HA 0.761 5.311 4.550 0.001 0.000 0.341 198 Y C -1.187 174.702 175.900 -0.019 0.000 1.089 198 Y CA -1.145 56.956 58.100 0.001 0.000 1.049 198 Y CB 0.656 39.126 38.460 0.017 0.000 1.296 198 Y HN 0.180 nan 8.280 nan 0.000 0.470 199 V N 1.368 121.460 119.914 0.296 0.000 2.680 199 V HA 0.844 4.964 4.120 0.001 0.000 0.309 199 V C -0.977 175.228 176.094 0.185 0.000 1.052 199 V CA 0.178 62.603 62.300 0.209 0.000 0.908 199 V CB 1.756 33.703 31.823 0.205 0.000 1.001 199 V HN 1.208 nan 8.190 nan 0.000 0.431 200 T N 3.984 118.522 114.554 -0.027 0.000 2.816 200 T HA 0.928 5.278 4.350 0.001 0.000 0.299 200 T C -0.952 173.378 174.700 -0.616 0.000 1.230 200 T CA 0.251 62.051 62.100 -0.501 0.000 1.007 200 T CB 1.728 70.403 68.868 -0.322 0.000 1.289 200 T HN 1.994 nan 8.240 nan 0.000 0.508 201 A N 0.081 122.326 122.820 -0.958 0.000 2.490 201 A HA 0.746 5.067 4.320 0.001 0.000 0.292 201 A C -0.687 176.636 177.584 -0.434 0.000 1.047 201 A CA -0.282 51.428 52.037 -0.545 0.000 0.632 201 A CB 0.570 19.417 19.000 -0.255 0.000 1.323 201 A HN 1.363 nan 8.150 nan 0.000 0.448 202 G N 0.288 108.995 108.800 -0.155 0.000 2.675 202 G HA2 0.586 4.547 3.960 0.001 0.000 0.297 202 G HA3 0.586 4.547 3.960 0.001 0.000 0.297 202 G C -1.068 173.953 174.900 0.202 0.000 1.399 202 G CA -0.328 44.802 45.100 0.050 0.000 0.981 202 G HN 0.508 nan 8.290 nan 0.000 0.519 203 I N 2.281 122.956 120.570 0.175 0.000 2.371 203 I HA 0.328 4.498 4.170 0.001 0.000 0.290 203 I C 0.198 176.396 176.117 0.135 0.000 1.028 203 I CA -0.101 61.288 61.300 0.147 0.000 1.345 203 I CB 1.234 39.344 38.000 0.184 0.000 1.407 203 I HN 0.225 nan 8.210 nan 0.000 0.501 204 L N 6.523 127.771 121.223 0.042 0.000 2.362 204 L HA 0.700 5.040 4.340 0.001 0.000 0.271 204 L C -0.848 176.001 176.870 -0.035 0.000 1.002 204 L CA -0.976 53.859 54.840 -0.008 0.000 0.818 204 L CB 2.034 43.998 42.059 -0.157 0.000 1.298 204 L HN 0.140 nan 8.230 nan 0.000 0.420 205 V N 2.247 122.157 119.914 -0.006 0.000 2.443 205 V HA 0.258 4.378 4.120 0.001 0.000 0.293 205 V C -0.061 176.013 176.094 -0.034 0.000 1.021 205 V CA -0.294 61.955 62.300 -0.085 0.000 0.848 205 V CB 1.272 32.951 31.823 -0.239 0.000 0.998 205 V HN 0.913 nan 8.190 nan 0.000 0.424 206 Q N 3.549 123.317 119.800 -0.052 0.000 2.475 206 Q HA -0.260 4.080 4.340 0.001 0.000 0.280 206 Q C 1.229 177.208 176.000 -0.036 0.000 1.234 206 Q CA 0.867 56.649 55.803 -0.035 0.000 0.873 206 Q CB -1.352 27.376 28.738 -0.016 0.000 1.256 206 Q HN 1.593 nan 8.270 nan 0.000 0.475 207 G N -1.055 107.706 108.800 -0.064 0.000 2.199 207 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 207 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 207 G C -0.188 174.653 174.900 -0.098 0.000 0.982 207 G CA 0.326 45.371 45.100 -0.092 0.000 0.632 207 G HN 0.422 nan 8.290 nan 0.000 0.529 208 D N -0.203 120.172 120.400 -0.043 0.000 2.342 208 D HA 0.472 5.113 4.640 0.001 0.000 0.243 208 D C 0.578 176.898 176.300 0.033 0.000 1.019 208 D CA -0.275 53.719 54.000 -0.011 0.000 0.864 208 D CB 1.498 42.315 40.800 0.028 0.000 1.315 208 D HN 0.175 nan 8.370 nan 0.000 0.468 209 C N 1.886 121.210 119.300 0.041 0.000 2.590 209 C HA 0.017 4.478 4.460 0.001 0.000 0.411 209 C C 0.444 175.518 174.990 0.140 0.000 1.420 209 C CA -0.254 58.822 59.018 0.096 0.000 1.643 209 C CB -1.756 26.054 27.740 0.117 0.000 2.528 209 C HN 0.363 nan 8.230 nan 0.000 0.606 210 F N 3.670 123.633 119.950 0.021 0.000 2.404 210 F HA 0.368 4.895 4.527 0.001 0.000 0.354 210 F C 0.296 176.120 175.800 0.041 0.000 1.122 210 F CA -0.378 57.638 58.000 0.025 0.000 1.080 210 F CB 0.418 39.429 39.000 0.018 0.000 1.131 210 F HN 0.669 nan 8.300 nan 0.000 0.471 211 E N 3.903 123.779 120.200 -0.540 0.000 2.216 211 E HA 0.487 4.837 4.350 0.001 0.000 0.279 211 E C 0.628 176.917 176.600 -0.517 0.000 0.997 211 E CA 0.251 56.442 56.400 -0.349 0.000 0.817 211 E CB 1.143 30.723 29.700 -0.200 0.000 1.096 211 E HN 0.989 nan 8.360 nan 0.000 0.393 212 G N 2.563 111.259 108.800 -0.174 0.000 2.179 212 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 212 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 212 G C 0.227 175.205 174.900 0.129 0.000 0.990 212 G CA -0.109 44.950 45.100 -0.067 0.000 0.646 212 G HN 0.814 nan 8.290 nan 0.000 0.517 213 A N 0.554 123.537 122.820 0.272 0.000 2.477 213 A HA 0.555 4.875 4.320 0.001 0.000 0.246 213 A C 0.587 178.274 177.584 0.173 0.000 1.078 213 A CA 0.515 52.758 52.037 0.342 0.000 0.770 213 A CB 0.245 19.477 19.000 0.387 0.000 1.011 213 A HN 0.404 nan 8.150 nan 0.000 0.494 214 K N 1.714 122.192 120.400 0.130 0.000 2.276 214 K HA 0.471 4.791 4.320 0.001 0.000 0.285 214 K C -0.982 175.645 176.600 0.045 0.000 1.062 214 K CA -0.296 56.039 56.287 0.080 0.000 0.918 214 K CB 1.334 33.875 32.500 0.067 0.000 1.055 214 K HN 0.430 nan 8.250 nan 0.000 0.477 215 V N 3.209 123.135 119.914 0.020 0.000 2.628 215 V HA 0.454 4.575 4.120 0.001 0.000 0.306 215 V C -0.344 175.780 176.094 0.050 0.000 1.045 215 V CA -0.970 61.300 62.300 -0.051 0.000 0.905 215 V CB 1.916 33.522 31.823 -0.361 0.000 0.997 215 V HN 0.426 nan 8.190 nan 0.000 0.436 216 V N 4.773 124.685 119.914 -0.003 0.000 2.760 216 V HA 0.525 4.646 4.120 0.001 0.000 0.309 216 V C -0.869 175.138 176.094 -0.144 0.000 1.077 216 V CA -0.609 61.645 62.300 -0.077 0.000 0.910 216 V CB 1.993 33.786 31.823 -0.051 0.000 1.008 216 V HN 0.681 nan 8.190 nan 0.000 0.424 217 L N 4.789 125.793 121.223 -0.366 0.000 2.307 217 L HA 0.682 5.023 4.340 0.001 0.000 0.284 217 L C -0.376 176.418 176.870 -0.127 0.000 1.023 217 L CA 0.159 54.821 54.840 -0.297 0.000 0.810 217 L CB 1.220 42.873 42.059 -0.676 0.000 1.231 217 L HN 0.646 nan 8.230 nan 0.000 0.423 218 K N 2.615 123.019 120.400 0.008 0.000 2.422 218 K HA 0.675 4.996 4.320 0.001 0.000 0.251 218 K C -1.203 175.431 176.600 0.058 0.000 0.933 218 K CA -0.698 55.602 56.287 0.020 0.000 0.798 218 K CB 2.131 34.626 32.500 -0.009 0.000 1.238 218 K HN 0.627 nan 8.250 nan 0.000 0.428 219 S N -0.046 115.647 115.700 -0.013 0.000 2.659 219 S HA 0.542 5.013 4.470 0.001 0.000 0.312 219 S C 0.555 175.092 174.600 -0.104 0.000 1.114 219 S CA -0.130 57.985 58.200 -0.141 0.000 1.063 219 S CB 1.256 64.291 63.200 -0.276 0.000 0.996 219 S HN 0.940 nan 8.310 nan 0.000 0.478 220 G N 1.828 110.569 108.800 -0.098 0.000 2.221 220 G HA2 0.141 4.102 3.960 0.001 0.000 0.265 220 G HA3 0.141 4.102 3.960 0.001 0.000 0.265 220 G C 1.248 176.120 174.900 -0.047 0.000 1.041 220 G CA 0.579 45.637 45.100 -0.070 0.000 0.807 220 G HN 2.456 nan 8.290 nan 0.000 0.502 221 G N -0.900 107.877 108.800 -0.039 0.000 2.267 221 G HA2 -0.217 3.744 3.960 0.001 0.000 0.257 221 G HA3 -0.217 3.744 3.960 0.001 0.000 0.257 221 G C 0.482 175.366 174.900 -0.028 0.000 0.998 221 G CA 1.400 46.483 45.100 -0.029 0.000 0.620 221 G HN 1.965 nan 8.290 nan 0.000 0.529 222 K N 0.993 121.374 120.400 -0.031 0.000 2.156 222 K HA 0.668 4.988 4.320 0.001 0.000 0.271 222 K C 0.073 176.654 176.600 -0.031 0.000 0.995 222 K CA -0.677 55.593 56.287 -0.029 0.000 0.890 222 K CB 2.095 34.578 32.500 -0.028 0.000 1.073 222 K HN 0.257 nan 8.250 nan 0.000 0.454 223 E N 2.336 122.514 120.200 -0.037 0.000 2.452 223 E HA -0.062 4.288 4.350 0.001 0.000 0.261 223 E C -0.215 176.350 176.600 -0.058 0.000 0.987 223 E CA -0.144 56.222 56.400 -0.056 0.000 0.926 223 E CB 0.726 30.390 29.700 -0.060 0.000 0.934 223 E HN 0.569 nan 8.360 nan 0.000 0.452 224 V N 3.053 122.918 119.914 -0.082 0.000 3.572 224 V HA 0.375 4.496 4.120 0.001 0.000 0.260 224 V C 0.043 176.044 176.094 -0.155 0.000 1.324 224 V CA 0.617 62.877 62.300 -0.067 0.000 1.068 224 V CB 0.574 32.414 31.823 0.028 0.000 0.837 224 V HN 0.720 nan 8.190 nan 0.000 0.450 225 A N 0.117 122.762 122.820 -0.293 0.000 2.599 225 A HA 0.787 5.107 4.320 0.001 0.000 0.294 225 A C -0.689 176.587 177.584 -0.512 0.000 1.055 225 A CA 0.250 52.030 52.037 -0.428 0.000 0.683 225 A CB 1.640 20.234 19.000 -0.677 0.000 1.278 225 A HN 0.499 nan 8.150 nan 0.000 0.412 226 S N -0.085 115.473 115.700 -0.236 0.000 2.550 226 S HA 1.024 5.495 4.470 0.001 0.000 0.270 226 S C -0.522 174.200 174.600 0.204 0.000 1.145 226 S CA 0.008 58.189 58.200 -0.032 0.000 0.852 226 S CB 1.488 64.671 63.200 -0.027 0.000 1.119 226 S HN 2.676 nan 8.310 nan 0.000 0.465 227 A N 1.241 124.221 122.820 0.266 0.000 2.540 227 A HA 0.773 5.094 4.320 0.001 0.000 0.291 227 A C -1.806 175.853 177.584 0.125 0.000 1.083 227 A CA -0.933 51.228 52.037 0.207 0.000 0.650 227 A CB 0.947 20.109 19.000 0.271 0.000 1.292 227 A HN 0.836 nan 8.150 nan 0.000 0.435 228 E N 0.874 121.132 120.200 0.097 0.000 2.199 228 E HA 0.520 4.870 4.350 0.001 0.000 0.269 228 E C -0.386 176.267 176.600 0.088 0.000 0.899 228 E CA -0.660 55.790 56.400 0.084 0.000 0.772 228 E CB 1.909 31.648 29.700 0.066 0.000 1.155 228 E HN 0.797 nan 8.360 nan 0.000 0.408 229 T N 0.610 115.230 114.554 0.110 0.000 2.932 229 T HA 0.052 4.403 4.350 0.001 0.000 0.312 229 T C 0.395 175.126 174.700 0.052 0.000 1.071 229 T CA -0.782 61.387 62.100 0.114 0.000 1.128 229 T CB 0.296 69.265 68.868 0.168 0.000 0.984 229 T HN 0.511 nan 8.240 nan 0.000 0.549 230 N N 1.332 120.049 118.700 0.028 0.000 2.431 230 N HA 0.224 4.964 4.740 0.001 0.000 0.289 230 N C 0.783 176.271 175.510 -0.036 0.000 1.277 230 N CA -1.243 51.812 53.050 0.009 0.000 0.972 230 N CB -0.285 38.191 38.487 -0.019 0.000 1.143 230 N HN 0.697 nan 8.380 nan 0.000 0.578 231 F N -3.030 116.847 119.950 -0.122 0.000 2.583 231 F HA 0.256 4.783 4.527 0.001 0.000 0.297 231 F C 0.721 176.364 175.800 -0.262 0.000 1.131 231 F CA 0.160 58.020 58.000 -0.233 0.000 1.467 231 F CB -0.619 38.185 39.000 -0.326 0.000 1.097 231 F HN 0.273 nan 8.300 nan 0.000 0.586 232 F N 0.852 120.488 119.950 -0.524 0.000 2.664 232 F HA 0.393 4.921 4.527 0.001 0.000 0.303 232 F C 1.862 177.586 175.800 -0.128 0.000 1.092 232 F CA 0.176 57.963 58.000 -0.354 0.000 1.305 232 F CB 0.408 39.121 39.000 -0.477 0.000 1.054 232 F HN 0.175 nan 8.300 nan 0.000 0.565 233 G N 1.233 110.069 108.800 0.060 0.000 2.179 233 G HA2 -0.287 3.674 3.960 0.001 0.000 0.257 233 G HA3 -0.287 3.674 3.960 0.001 0.000 0.257 233 G C -0.043 174.923 174.900 0.108 0.000 1.010 233 G CA 0.074 45.245 45.100 0.117 0.000 0.736 233 G HN 0.428 nan 8.290 nan 0.000 0.513 234 E N -0.965 119.254 120.200 0.033 0.000 2.227 234 E HA 0.754 5.105 4.350 0.001 0.000 0.268 234 E C -0.101 176.478 176.600 -0.035 0.000 0.990 234 E CA -0.714 55.637 56.400 -0.080 0.000 0.856 234 E CB 1.226 30.817 29.700 -0.181 0.000 1.159 234 E HN 0.594 nan 8.360 nan 0.000 0.401 235 F N -1.052 118.783 119.950 -0.192 0.000 2.645 235 F HA 0.660 5.187 4.527 0.001 0.000 0.310 235 F C -1.277 174.271 175.800 -0.420 0.000 1.102 235 F CA -1.176 56.629 58.000 -0.324 0.000 0.952 235 F CB 1.581 40.332 39.000 -0.416 0.000 1.326 235 F HN 0.231 nan 8.300 nan 0.000 0.456 236 K N 3.005 123.214 120.400 -0.319 0.000 2.656 236 K HA 0.449 4.770 4.320 0.001 0.000 0.253 236 K C -2.415 174.083 176.600 -0.169 0.000 1.002 236 K CA -0.403 55.684 56.287 -0.332 0.000 0.880 236 K CB 1.101 33.387 32.500 -0.357 0.000 1.232 236 K HN 0.757 nan 8.250 nan 0.000 0.456 237 F N 3.250 123.305 119.950 0.175 0.000 2.334 237 F HA 0.244 4.772 4.527 0.001 0.000 0.367 237 F C 0.773 176.624 175.800 0.086 0.000 1.115 237 F CA -0.737 57.322 58.000 0.098 0.000 1.116 237 F CB 1.004 40.051 39.000 0.079 0.000 1.230 237 F HN 0.477 nan 8.300 nan 0.000 0.484 238 D N 1.802 122.331 120.400 0.216 0.000 2.564 238 D HA 0.525 5.166 4.640 0.001 0.000 0.273 238 D C 0.422 176.764 176.300 0.070 0.000 1.192 238 D CA 0.271 54.392 54.000 0.202 0.000 1.080 238 D CB 1.642 42.571 40.800 0.214 0.000 1.160 238 D HN 0.584 nan 8.370 nan 0.000 0.607 239 A N -0.118 122.772 122.820 0.118 0.000 2.832 239 A HA -0.197 4.124 4.320 0.001 0.000 0.280 239 A C -0.043 177.576 177.584 0.059 0.000 1.464 239 A CA 0.697 52.760 52.037 0.043 0.000 0.804 239 A CB -2.290 16.521 19.000 -0.315 0.000 1.020 239 A HN 0.366 nan 8.150 nan 0.000 0.563 240 L N 0.645 121.913 121.223 0.074 0.000 2.292 240 L HA 0.363 4.704 4.340 0.001 0.000 0.284 240 L C 0.427 177.366 176.870 0.115 0.000 1.065 240 L CA -0.785 54.082 54.840 0.044 0.000 0.806 240 L CB 0.735 42.719 42.059 -0.125 0.000 1.175 240 L HN 0.305 nan 8.230 nan 0.000 0.431 241 D N 1.717 122.231 120.400 0.191 0.000 2.383 241 D HA 0.155 4.795 4.640 0.001 0.000 0.248 241 D C -0.038 176.390 176.300 0.213 0.000 1.170 241 D CA -0.354 53.746 54.000 0.166 0.000 0.977 241 D CB 0.783 41.664 40.800 0.135 0.000 1.120 241 D HN 0.402 nan 8.370 nan 0.000 0.481 242 N N -0.193 118.586 118.700 0.132 0.000 2.453 242 N HA 0.413 5.153 4.740 0.001 0.000 0.253 242 N C 0.605 176.177 175.510 0.104 0.000 1.252 242 N CA 0.322 53.445 53.050 0.122 0.000 0.917 242 N CB 1.210 39.733 38.487 0.060 0.000 1.117 242 N HN 0.620 nan 8.380 nan 0.000 0.442 243 G N -0.133 108.725 108.800 0.096 0.000 2.350 243 G HA2 0.010 3.971 3.960 0.001 0.000 0.282 243 G HA3 0.010 3.971 3.960 0.001 0.000 0.282 243 G C -1.771 173.100 174.900 -0.048 0.000 1.314 243 G CA -0.766 44.303 45.100 -0.052 0.000 0.915 243 G HN 0.524 nan 8.290 nan 0.000 0.499 244 E N -0.485 119.586 120.200 -0.215 0.000 2.171 244 E HA 0.690 5.040 4.350 0.001 0.000 0.271 244 E C -1.345 175.095 176.600 -0.268 0.000 0.916 244 E CA -0.714 55.625 56.400 -0.101 0.000 0.774 244 E CB 1.231 30.894 29.700 -0.063 0.000 1.128 244 E HN 0.432 nan 8.360 nan 0.000 0.403 245 Y N 0.781 121.091 120.300 0.017 0.000 2.602 245 Y HA 0.427 4.978 4.550 0.001 0.000 0.342 245 Y C -0.020 175.892 175.900 0.020 0.000 1.029 245 Y CA -0.872 57.237 58.100 0.014 0.000 1.080 245 Y CB 2.396 40.873 38.460 0.029 0.000 1.284 245 Y HN 0.304 nan 8.280 nan 0.000 0.485 246 T N 1.795 116.456 114.554 0.179 0.000 2.829 246 T HA 0.621 4.971 4.350 0.001 0.000 0.280 246 T C -1.089 173.674 174.700 0.106 0.000 0.999 246 T CA -0.702 61.459 62.100 0.102 0.000 0.983 246 T CB 1.269 70.161 68.868 0.039 0.000 0.968 246 T HN 0.327 nan 8.240 nan 0.000 0.446 247 V N 3.144 123.121 119.914 0.105 0.000 2.417 247 V HA 0.455 4.576 4.120 0.001 0.000 0.291 247 V C -0.125 176.014 176.094 0.075 0.000 1.024 247 V CA -0.812 61.556 62.300 0.114 0.000 0.861 247 V CB 1.502 33.448 31.823 0.206 0.000 0.985 247 V HN 0.856 nan 8.190 nan 0.000 0.436 248 E N 4.876 125.102 120.200 0.042 0.000 2.165 248 E HA 0.639 4.989 4.350 0.001 0.000 0.266 248 E C -1.218 175.410 176.600 0.047 0.000 0.889 248 E CA -0.486 55.936 56.400 0.037 0.000 0.756 248 E CB 2.547 32.253 29.700 0.010 0.000 1.131 248 E HN 0.569 nan 8.360 nan 0.000 0.411 249 I N 1.972 122.604 120.570 0.104 0.000 2.474 249 I HA 0.302 4.472 4.170 0.001 0.000 0.294 249 I C -0.545 175.626 176.117 0.089 0.000 1.005 249 I CA -0.600 60.759 61.300 0.099 0.000 1.113 249 I CB 1.760 39.859 38.000 0.166 0.000 1.289 249 I HN 0.398 nan 8.210 nan 0.000 0.436 250 D N 5.729 126.168 120.400 0.064 0.000 2.473 250 D HA 0.557 5.197 4.640 0.001 0.000 0.253 250 D C -1.390 174.938 176.300 0.046 0.000 1.233 250 D CA -0.193 53.835 54.000 0.048 0.000 0.908 250 D CB 1.994 42.819 40.800 0.042 0.000 1.170 250 D HN 0.628 nan 8.370 nan 0.000 0.558 251 A N 3.391 126.197 122.820 -0.023 0.000 2.335 251 A HA 0.505 4.826 4.320 0.001 0.000 0.304 251 A C 0.039 177.473 177.584 -0.250 0.000 1.118 251 A CA -0.429 51.520 52.037 -0.146 0.000 0.757 251 A CB 0.930 19.724 19.000 -0.343 0.000 1.188 251 A HN 0.501 nan 8.150 nan 0.000 0.460 252 D N 1.661 121.968 120.400 -0.156 0.000 2.751 252 D HA -0.196 4.444 4.640 0.001 0.000 0.233 252 D C 1.322 177.587 176.300 -0.059 0.000 1.149 252 D CA 2.950 56.890 54.000 -0.099 0.000 0.682 252 D CB -1.151 39.511 40.800 -0.231 0.000 1.068 252 D HN 1.949 nan 8.370 nan 0.000 0.429 253 G N -0.867 107.920 108.800 -0.022 0.000 2.347 253 G HA2 -0.409 3.551 3.960 0.001 0.000 0.247 253 G HA3 -0.409 3.551 3.960 0.001 0.000 0.247 253 G C 0.417 175.306 174.900 -0.018 0.000 1.037 253 G CA 0.685 45.779 45.100 -0.010 0.000 0.622 253 G HN 0.499 nan 8.290 nan 0.000 0.521 254 K N 1.933 122.306 120.400 -0.046 0.000 2.339 254 K HA 0.493 4.813 4.320 0.001 0.000 0.286 254 K C 0.561 177.157 176.600 -0.007 0.000 1.050 254 K CA 0.504 56.771 56.287 -0.034 0.000 0.956 254 K CB 1.051 33.510 32.500 -0.067 0.000 0.990 254 K HN 0.506 nan 8.250 nan 0.000 0.475 255 S N 2.362 118.080 115.700 0.030 0.000 2.664 255 S HA 0.522 4.993 4.470 0.001 0.000 0.304 255 S C -1.151 173.536 174.600 0.145 0.000 1.099 255 S CA -0.853 57.388 58.200 0.068 0.000 1.003 255 S CB 1.000 64.225 63.200 0.041 0.000 1.092 255 S HN 0.602 nan 8.310 nan 0.000 0.525 256 Y N 0.435 120.738 120.300 0.005 0.000 2.571 256 Y HA 0.622 5.172 4.550 0.001 0.000 0.341 256 Y C -1.082 174.833 175.900 0.025 0.000 1.076 256 Y CA -0.148 57.963 58.100 0.018 0.000 1.029 256 Y CB 1.999 40.478 38.460 0.032 0.000 1.308 256 Y HN 1.208 nan 8.280 nan 0.000 0.461 257 S N 3.404 118.761 115.700 -0.572 0.000 2.533 257 S HA 0.715 5.185 4.470 0.001 0.000 0.271 257 S C -1.996 172.320 174.600 -0.474 0.000 1.143 257 S CA -0.642 57.356 58.200 -0.337 0.000 0.891 257 S CB 2.402 65.503 63.200 -0.165 0.000 1.105 257 S HN 0.760 nan 8.310 nan 0.000 0.468 258 D N 0.455 120.743 120.400 -0.188 0.000 2.648 258 D HA 0.536 5.176 4.640 0.001 0.000 0.244 258 D C -0.992 175.320 176.300 0.021 0.000 1.244 258 D CA -0.095 53.847 54.000 -0.097 0.000 0.772 258 D CB 2.092 42.872 40.800 -0.033 0.000 1.379 258 D HN 0.817 nan 8.370 nan 0.000 0.428 259 T N -0.785 113.788 114.554 0.031 0.000 2.875 259 T HA 0.651 5.002 4.350 0.001 0.000 0.284 259 T C -0.574 174.184 174.700 0.097 0.000 0.995 259 T CA -0.682 61.457 62.100 0.065 0.000 1.060 259 T CB 1.311 70.202 68.868 0.038 0.000 0.967 259 T HN 0.276 nan 8.240 nan 0.000 0.476 260 V N 3.430 123.429 119.914 0.141 0.000 2.656 260 V HA 0.672 4.792 4.120 0.001 0.000 0.307 260 V C -1.040 175.161 176.094 0.180 0.000 1.051 260 V CA -0.728 61.660 62.300 0.146 0.000 0.893 260 V CB 2.056 33.975 31.823 0.159 0.000 0.999 260 V HN 0.955 nan 8.190 nan 0.000 0.426 261 V N 7.601 127.591 119.914 0.127 0.000 2.384 261 V HA 0.507 4.627 4.120 0.001 0.000 0.287 261 V C -0.220 175.942 176.094 0.113 0.000 1.020 261 V CA -0.604 61.773 62.300 0.129 0.000 0.850 261 V CB 1.580 33.444 31.823 0.068 0.000 0.987 261 V HN 0.644 nan 8.190 nan 0.000 0.436 262 I N 4.148 124.820 120.570 0.170 0.000 2.306 262 I HA 0.343 4.513 4.170 0.001 0.000 0.288 262 I C -0.197 175.965 176.117 0.076 0.000 1.036 262 I CA 0.049 61.413 61.300 0.106 0.000 1.221 262 I CB 1.031 39.119 38.000 0.146 0.000 1.385 262 I HN 0.686 nan 8.210 nan 0.000 0.472 263 D N 6.286 126.701 120.400 0.025 0.000 2.441 263 D HA 0.225 4.866 4.640 0.001 0.000 0.287 263 D C -0.078 176.214 176.300 -0.013 0.000 1.198 263 D CA -0.140 53.867 54.000 0.012 0.000 0.894 263 D CB 0.334 41.139 40.800 0.008 0.000 1.070 263 D HN 0.410 nan 8.370 nan 0.000 0.499 264 D N 1.281 121.671 120.400 -0.016 0.000 3.012 264 D HA -0.196 4.445 4.640 0.001 0.000 0.222 264 D C -0.355 175.900 176.300 -0.076 0.000 1.167 264 D CA 0.994 54.970 54.000 -0.040 0.000 0.854 264 D CB -0.608 40.171 40.800 -0.035 0.000 1.107 264 D HN 0.543 nan 8.370 nan 0.000 0.421 265 K N -0.556 119.790 120.400 -0.089 0.000 2.512 265 K HA 0.547 4.868 4.320 0.001 0.000 0.263 265 K C -0.666 175.810 176.600 -0.208 0.000 0.966 265 K CA -0.634 55.569 56.287 -0.140 0.000 0.851 265 K CB 2.170 34.605 32.500 -0.108 0.000 1.395 265 K HN -0.193 nan 8.250 nan 0.000 0.440 266 S N 0.833 116.327 115.700 -0.344 0.000 2.578 266 S HA 0.525 4.996 4.470 0.001 0.000 0.283 266 S C -0.631 173.729 174.600 -0.400 0.000 1.195 266 S CA -0.783 57.057 58.200 -0.599 0.000 1.050 266 S CB 1.449 63.832 63.200 -1.362 0.000 1.012 266 S HN 0.271 nan 8.310 nan 0.000 0.511 267 V N 2.134 121.869 119.914 -0.299 0.000 2.604 267 V HA 0.419 4.539 4.120 0.001 0.000 0.305 267 V C -0.759 175.292 176.094 -0.072 0.000 1.043 267 V CA -0.833 61.387 62.300 -0.133 0.000 0.888 267 V CB 2.033 33.825 31.823 -0.052 0.000 0.995 267 V HN 0.863 nan 8.190 nan 0.000 0.429 268 D N 3.178 123.534 120.400 -0.072 0.000 2.441 268 D HA 0.379 5.019 4.640 0.001 0.000 0.231 268 D C 0.702 176.952 176.300 -0.083 0.000 1.073 268 D CA -0.300 53.644 54.000 -0.093 0.000 0.850 268 D CB 1.332 42.056 40.800 -0.127 0.000 1.062 268 D HN 0.407 nan 8.370 nan 0.000 0.524 269 L N 3.185 124.368 121.223 -0.066 0.000 2.551 269 L HA 0.220 4.560 4.340 0.001 0.000 0.228 269 L C 1.624 178.464 176.870 -0.049 0.000 1.153 269 L CA 0.509 55.344 54.840 -0.007 0.000 0.851 269 L CB -1.004 41.103 42.059 0.080 0.000 0.959 269 L HN 0.738 nan 8.230 nan 0.000 0.451 270 G N 0.047 108.757 108.800 -0.150 0.000 2.593 270 G HA2 -0.301 3.659 3.960 0.001 0.000 0.237 270 G HA3 -0.301 3.659 3.960 0.001 0.000 0.237 270 G C -0.308 174.481 174.900 -0.185 0.000 1.312 270 G CA -0.542 44.421 45.100 -0.227 0.000 0.896 270 G HN 0.057 nan 8.290 nan 0.000 0.574 271 F N 0.630 120.533 119.950 -0.078 0.000 2.445 271 F HA 0.504 5.032 4.527 0.001 0.000 0.359 271 F C 1.177 176.917 175.800 -0.102 0.000 1.101 271 F CA -0.426 57.525 58.000 -0.081 0.000 1.177 271 F CB 0.656 39.620 39.000 -0.059 0.000 1.110 271 F HN 0.212 nan 8.300 nan 0.000 0.522 272 I N 5.499 126.116 120.570 0.079 0.000 2.307 272 I HA 0.182 4.352 4.170 0.001 0.000 0.289 272 I C -0.464 175.570 176.117 -0.139 0.000 1.021 272 I CA -0.590 60.606 61.300 -0.172 0.000 1.224 272 I CB 0.839 38.632 38.000 -0.344 0.000 1.376 272 I HN 0.466 nan 8.210 nan 0.000 0.470 273 K N 7.620 127.942 120.400 -0.130 0.000 2.253 273 K HA 0.613 4.933 4.320 0.001 0.000 0.277 273 K C -0.701 175.840 176.600 -0.097 0.000 1.053 273 K CA -0.372 55.857 56.287 -0.097 0.000 0.892 273 K CB 1.483 33.945 32.500 -0.063 0.000 1.102 273 K HN 0.488 nan 8.250 nan 0.000 0.469 274 L N 0.000 121.163 121.223 -0.101 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 274 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502