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 2zmw_1_D DATA FIRST_RESID 2 DATA SEQUENCE VSVIKPEMKM RYYMDGSVNG HEFTIEGEGT GRPYEGHQEM TLRVTMAKGG DATA SEQUENCE PMPFAFDLVS HVXXXXHRPF TKYPEEIPDY FKQAFPEGLS WERSLEFEDG DATA SEQUENCE GSASVSAHIS LRGNTFYHKS KFTGVNFPAD GPIMQNQSVD WEPSTEKITA DATA SEQUENCE SDGVLKGDVT MYLKLEGGGN HKCQFKTTYK AAKKILKMPG SHYISHRLVR DATA SEQUENCE KTEGNITELV EDAVAHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.099 176.094 0.008 0.000 1.182 2 V CA 0.000 62.304 62.300 0.006 0.000 1.235 2 V CB 0.000 31.828 31.823 0.008 0.000 1.184 3 S N 1.239 116.941 115.700 0.004 0.000 2.501 3 S HA 0.750 5.221 4.470 0.000 0.000 0.301 3 S C 0.574 175.175 174.600 0.001 0.000 1.096 3 S CA -0.188 58.016 58.200 0.008 0.000 1.063 3 S CB 1.837 65.040 63.200 0.005 0.000 1.042 3 S HN 0.874 nan 8.310 nan 0.000 0.494 4 V N 2.645 122.571 119.914 0.020 0.000 2.326 4 V HA 0.256 4.376 4.120 0.000 0.000 0.237 4 V C 0.342 176.412 176.094 -0.040 0.000 1.044 4 V CA 0.960 63.271 62.300 0.019 0.000 1.035 4 V CB -0.130 31.739 31.823 0.077 0.000 0.675 4 V HN 0.706 nan 8.190 nan 0.000 0.470 5 I N 1.042 121.626 120.570 0.024 0.000 2.382 5 I HA 0.313 4.483 4.170 0.000 0.000 0.285 5 I C -0.321 175.874 176.117 0.129 0.000 1.007 5 I CA -0.343 60.953 61.300 -0.006 0.000 1.142 5 I CB 1.420 39.429 38.000 0.015 0.000 1.289 5 I HN 0.168 nan 8.210 nan 0.000 0.453 6 K N 6.559 126.995 120.400 0.060 0.000 2.107 6 K HA 0.314 4.634 4.320 0.000 0.000 0.251 6 K C -1.750 174.998 176.600 0.246 0.000 1.012 6 K CA -1.357 55.006 56.287 0.127 0.000 0.920 6 K CB 0.620 33.148 32.500 0.048 0.000 1.033 6 K HN 0.193 nan 8.250 nan 0.000 0.478 7 P HA -0.138 nan 4.420 nan 0.000 0.220 7 P C -0.673 176.762 177.300 0.224 0.000 1.148 7 P CA 1.229 64.505 63.100 0.293 0.000 0.803 7 P CB 0.341 32.130 31.700 0.148 0.000 0.782 8 E N -0.561 119.735 120.200 0.159 0.000 2.241 8 E HA 0.367 4.717 4.350 0.000 0.000 0.263 8 E C -0.938 175.738 176.600 0.126 0.000 0.882 8 E CA -0.562 55.931 56.400 0.154 0.000 0.769 8 E CB 0.651 30.421 29.700 0.116 0.000 1.185 8 E HN -0.205 nan 8.360 nan 0.000 0.415 9 M N 2.284 121.996 119.600 0.187 0.000 2.690 9 M HA 0.493 4.973 4.480 0.000 0.000 0.302 9 M C -0.579 175.823 176.300 0.170 0.000 1.234 9 M CA -0.749 54.638 55.300 0.146 0.000 0.853 9 M CB 2.014 34.715 32.600 0.167 0.000 1.748 9 M HN 0.353 nan 8.290 nan 0.000 0.469 10 K N 0.828 121.275 120.400 0.077 0.000 2.185 10 K HA 0.847 5.167 4.320 0.000 0.000 0.240 10 K C -1.257 175.360 176.600 0.029 0.000 0.983 10 K CA -0.690 55.617 56.287 0.033 0.000 0.873 10 K CB 1.921 34.404 32.500 -0.028 0.000 1.118 10 K HN 0.467 nan 8.250 nan 0.000 0.441 11 M N 0.853 120.419 119.600 -0.056 0.000 2.484 11 M HA 0.449 4.930 4.480 0.000 0.000 0.289 11 M C -1.091 175.009 176.300 -0.334 0.000 1.206 11 M CA -0.414 54.772 55.300 -0.191 0.000 0.892 11 M CB 2.525 34.973 32.600 -0.253 0.000 1.712 11 M HN 0.307 nan 8.290 nan 0.000 0.462 12 R N 1.009 121.224 120.500 -0.476 0.000 2.575 12 R HA 0.704 5.044 4.340 0.000 0.000 0.293 12 R C -1.819 174.330 176.300 -0.252 0.000 0.983 12 R CA -0.697 55.245 56.100 -0.263 0.000 0.887 12 R CB 1.948 32.134 30.300 -0.191 0.000 1.184 12 R HN 0.630 nan 8.270 nan 0.000 0.445 13 Y N 1.411 121.815 120.300 0.174 0.000 2.429 13 Y HA 0.449 5.000 4.550 0.000 0.000 0.342 13 Y C -0.763 175.305 175.900 0.280 0.000 1.004 13 Y CA -0.957 57.268 58.100 0.208 0.000 1.075 13 Y CB 1.854 40.359 38.460 0.074 0.000 1.214 13 Y HN 0.482 nan 8.280 nan 0.000 0.455 14 Y N 4.073 124.575 120.300 0.337 0.000 2.401 14 Y HA 0.593 5.143 4.550 0.000 0.000 0.330 14 Y C -1.434 174.591 175.900 0.209 0.000 1.071 14 Y CA -1.427 56.814 58.100 0.235 0.000 1.049 14 Y CB 1.708 40.281 38.460 0.188 0.000 1.239 14 Y HN 0.727 nan 8.280 nan 0.000 0.437 15 M N 6.018 125.251 119.600 -0.611 0.000 2.327 15 M HA 0.451 4.931 4.480 0.000 0.000 0.298 15 M C -2.104 173.839 176.300 -0.596 0.000 1.065 15 M CA -0.451 54.612 55.300 -0.395 0.000 0.916 15 M CB 1.630 34.153 32.600 -0.128 0.000 1.630 15 M HN 0.656 nan 8.290 nan 0.000 0.442 16 D N 3.684 123.876 120.400 -0.345 0.000 2.349 16 D HA 0.590 5.230 4.640 0.000 0.000 0.232 16 D C -0.433 175.661 176.300 -0.344 0.000 1.071 16 D CA 0.223 54.056 54.000 -0.280 0.000 0.832 16 D CB 1.953 42.715 40.800 -0.064 0.000 1.086 16 D HN 0.854 nan 8.370 nan 0.000 0.504 17 G N -0.070 108.307 108.800 -0.705 0.000 2.658 17 G HA2 0.571 4.531 3.960 0.000 0.000 0.292 17 G HA3 0.571 4.531 3.960 0.000 0.000 0.292 17 G C -1.211 173.117 174.900 -0.953 0.000 1.320 17 G CA -0.619 43.900 45.100 -0.968 0.000 0.933 17 G HN 0.287 nan 8.290 nan 0.000 0.476 18 S N -1.417 114.057 115.700 -0.376 0.000 2.562 18 S HA 0.565 5.035 4.470 0.000 0.000 0.274 18 S C -1.874 172.858 174.600 0.219 0.000 1.160 18 S CA -0.504 57.694 58.200 -0.004 0.000 0.933 18 S CB 1.652 64.845 63.200 -0.012 0.000 1.100 18 S HN 1.517 nan 8.310 nan 0.000 0.468 19 V N 5.018 125.065 119.914 0.222 0.000 2.668 19 V HA 0.564 4.685 4.120 0.000 0.000 0.304 19 V C -0.465 175.724 176.094 0.157 0.000 1.071 19 V CA -0.346 62.017 62.300 0.106 0.000 0.894 19 V CB 1.365 32.987 31.823 -0.335 0.000 1.008 19 V HN 1.093 nan 8.190 nan 0.000 0.425 20 N N 4.714 123.524 118.700 0.183 0.000 2.721 20 N HA -0.186 4.554 4.740 0.000 0.000 0.249 20 N C 1.068 176.584 175.510 0.011 0.000 1.072 20 N CA 2.184 55.328 53.050 0.157 0.000 0.710 20 N CB -1.117 37.512 38.487 0.236 0.000 0.993 20 N HN 1.865 nan 8.380 nan 0.000 0.547 21 G N -1.810 106.990 108.800 0.000 0.000 2.179 21 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 21 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 21 G C -0.264 174.556 174.900 -0.134 0.000 0.977 21 G CA 0.452 45.498 45.100 -0.090 0.000 0.641 21 G HN 0.671 nan 8.290 nan 0.000 0.533 22 H N 1.711 120.851 119.070 0.118 0.000 2.761 22 H HA 0.356 4.913 4.556 0.000 0.000 0.284 22 H C 0.368 175.848 175.328 0.254 0.000 1.105 22 H CA -0.094 56.058 56.048 0.173 0.000 1.352 22 H CB 0.532 30.416 29.762 0.203 0.000 1.423 22 H HN 0.540 nan 8.280 nan 0.000 0.464 23 E N 3.355 123.712 120.200 0.262 0.000 2.331 23 E HA 0.336 4.686 4.350 0.000 0.000 0.272 23 E C -0.404 176.374 176.600 0.297 0.000 1.036 23 E CA -0.277 56.225 56.400 0.170 0.000 0.864 23 E CB 1.081 30.819 29.700 0.064 0.000 1.035 23 E HN 0.443 nan 8.360 nan 0.000 0.408 24 F N -1.457 118.548 119.950 0.091 0.000 2.741 24 F HA 0.585 5.112 4.527 0.000 0.000 0.313 24 F C -1.003 174.815 175.800 0.030 0.000 1.153 24 F CA -1.051 57.000 58.000 0.085 0.000 0.931 24 F CB 1.218 40.306 39.000 0.147 0.000 1.335 24 F HN 0.292 nan 8.300 nan 0.000 0.460 25 T N -0.220 114.451 114.554 0.195 0.000 2.906 25 T HA 0.838 5.188 4.350 0.000 0.000 0.295 25 T C -1.110 173.672 174.700 0.138 0.000 1.061 25 T CA -0.680 61.416 62.100 -0.006 0.000 1.000 25 T CB 1.966 70.829 68.868 -0.009 0.000 1.103 25 T HN 0.801 nan 8.240 nan 0.000 0.486 26 I N 1.178 121.739 120.570 -0.014 0.000 2.545 26 I HA 0.541 4.711 4.170 0.000 0.000 0.292 26 I C -0.397 175.743 176.117 0.039 0.000 1.040 26 I CA -0.802 60.548 61.300 0.083 0.000 1.068 26 I CB 2.389 40.475 38.000 0.143 0.000 1.251 26 I HN 0.719 nan 8.210 nan 0.000 0.424 27 E N 2.961 123.243 120.200 0.136 0.000 2.340 27 E HA 0.807 5.157 4.350 0.000 0.000 0.273 27 E C -0.662 176.054 176.600 0.193 0.000 0.891 27 E CA -0.827 55.703 56.400 0.217 0.000 0.757 27 E CB 3.177 33.031 29.700 0.256 0.000 1.231 27 E HN 0.825 nan 8.360 nan 0.000 0.439 28 G N 1.128 110.080 108.800 0.253 0.000 2.430 28 G HA2 0.440 4.400 3.960 0.000 0.000 0.300 28 G HA3 0.440 4.400 3.960 0.000 0.000 0.300 28 G C -1.818 173.265 174.900 0.305 0.000 1.330 28 G CA -0.739 44.499 45.100 0.229 0.000 0.813 28 G HN 0.436 nan 8.290 nan 0.000 0.487 29 E N -0.821 119.528 120.200 0.248 0.000 2.412 29 E HA 0.750 5.100 4.350 0.000 0.000 0.279 29 E C -0.315 176.393 176.600 0.180 0.000 0.984 29 E CA -0.537 55.976 56.400 0.189 0.000 0.788 29 E CB 1.672 31.424 29.700 0.086 0.000 1.277 29 E HN 1.656 nan 8.360 nan 0.000 0.455 30 G N -0.055 108.825 108.800 0.134 0.000 2.663 30 G HA2 0.705 4.665 3.960 0.000 0.000 0.299 30 G HA3 0.705 4.665 3.960 0.000 0.000 0.299 30 G C -1.196 173.712 174.900 0.013 0.000 1.372 30 G CA -0.148 45.000 45.100 0.079 0.000 0.781 30 G HN 0.853 nan 8.290 nan 0.000 0.491 31 T N -3.104 111.437 114.554 -0.022 0.000 2.903 31 T HA 0.864 5.214 4.350 0.000 0.000 0.299 31 T C -0.084 174.581 174.700 -0.059 0.000 1.093 31 T CA 0.000 62.100 62.100 -0.000 0.000 1.002 31 T CB 2.017 70.909 68.868 0.039 0.000 1.127 31 T HN 1.980 nan 8.240 nan 0.000 0.488 32 G N 0.732 109.557 108.800 0.041 0.000 2.649 32 G HA2 0.624 4.584 3.960 0.000 0.000 0.290 32 G HA3 0.624 4.584 3.960 0.000 0.000 0.290 32 G C -1.633 173.510 174.900 0.405 0.000 1.426 32 G CA -1.056 44.087 45.100 0.072 0.000 0.794 32 G HN 0.653 nan 8.290 nan 0.000 0.483 33 R N 0.949 121.715 120.500 0.444 0.000 2.363 33 R HA 0.312 4.652 4.340 0.000 0.000 0.297 33 R C -2.176 174.325 176.300 0.333 0.000 1.208 33 R CA -1.784 54.531 56.100 0.358 0.000 1.121 33 R CB 1.820 32.290 30.300 0.284 0.000 1.124 33 R HN 0.215 nan 8.270 nan 0.000 0.561 34 P HA -0.162 nan 4.420 nan 0.000 0.215 34 P C 0.658 177.791 177.300 -0.279 0.000 1.157 34 P CA 1.478 64.349 63.100 -0.382 0.000 0.874 34 P CB 0.057 31.279 31.700 -0.796 0.000 0.790 35 Y N -0.751 119.595 120.300 0.077 0.000 2.561 35 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 35 Y C 1.749 177.717 175.900 0.114 0.000 1.141 35 Y CA 0.822 58.978 58.100 0.094 0.000 1.303 35 Y CB -0.729 37.774 38.460 0.071 0.000 1.015 35 Y HN 0.108 nan 8.280 nan 0.000 0.547 36 E N -0.983 119.353 120.200 0.228 0.000 2.498 36 E HA 0.210 4.560 4.350 0.000 0.000 0.203 36 E C 1.287 178.003 176.600 0.193 0.000 1.013 36 E CA 0.275 56.790 56.400 0.191 0.000 0.927 36 E CB 0.499 30.302 29.700 0.172 0.000 1.012 36 E HN 0.358 nan 8.360 nan 0.000 0.482 37 G N 2.418 111.338 108.800 0.200 0.000 2.305 37 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 37 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 37 G C -0.339 174.704 174.900 0.239 0.000 1.036 37 G CA 1.018 46.238 45.100 0.200 0.000 0.887 37 G HN 0.471 nan 8.290 nan 0.000 0.505 38 H N -0.140 119.032 119.070 0.170 0.000 2.538 38 H HA 0.676 5.233 4.556 0.000 0.000 0.353 38 H C -0.072 175.265 175.328 0.015 0.000 1.109 38 H CA -0.208 55.895 56.048 0.093 0.000 1.192 38 H CB 1.249 31.059 29.762 0.080 0.000 1.555 38 H HN 0.541 nan 8.280 nan 0.000 0.518 39 Q N 3.169 122.544 119.800 -0.709 0.000 2.377 39 Q HA 0.511 4.851 4.340 0.000 0.000 0.279 39 Q C -1.468 174.179 176.000 -0.589 0.000 1.049 39 Q CA -1.141 54.262 55.803 -0.667 0.000 0.825 39 Q CB 2.954 31.227 28.738 -0.775 0.000 1.401 39 Q HN 0.660 nan 8.270 nan 0.000 0.404 40 E N 3.122 123.105 120.200 -0.360 0.000 2.314 40 E HA 0.683 5.033 4.350 0.000 0.000 0.272 40 E C -0.805 175.731 176.600 -0.106 0.000 0.884 40 E CA -0.766 55.519 56.400 -0.192 0.000 0.753 40 E CB 2.575 32.228 29.700 -0.079 0.000 1.213 40 E HN 0.716 nan 8.360 nan 0.000 0.432 41 M N -0.883 118.672 119.600 -0.076 0.000 2.773 41 M HA 0.573 5.054 4.480 0.000 0.000 0.270 41 M C -1.542 174.729 176.300 -0.049 0.000 1.238 41 M CA -0.767 54.518 55.300 -0.026 0.000 0.832 41 M CB 2.334 34.930 32.600 -0.007 0.000 1.672 41 M HN 0.253 nan 8.290 nan 0.000 0.480 42 T N 2.362 116.905 114.554 -0.019 0.000 2.812 42 T HA 0.767 5.117 4.350 0.000 0.000 0.282 42 T C -0.878 173.803 174.700 -0.033 0.000 0.990 42 T CA -0.547 61.524 62.100 -0.049 0.000 0.960 42 T CB 1.470 70.321 68.868 -0.028 0.000 0.948 42 T HN 0.544 nan 8.240 nan 0.000 0.438 43 L N 3.193 124.362 121.223 -0.091 0.000 2.362 43 L HA 0.651 4.991 4.340 0.000 0.000 0.271 43 L C -0.002 176.834 176.870 -0.057 0.000 1.002 43 L CA -0.977 53.841 54.840 -0.037 0.000 0.818 43 L CB 2.099 44.163 42.059 0.009 0.000 1.298 43 L HN 0.375 nan 8.230 nan 0.000 0.420 44 R N 2.034 122.545 120.500 0.019 0.000 2.393 44 R HA 0.597 4.937 4.340 0.000 0.000 0.315 44 R C -1.220 175.114 176.300 0.057 0.000 0.952 44 R CA -0.747 55.359 56.100 0.009 0.000 0.842 44 R CB 2.294 32.609 30.300 0.026 0.000 1.163 44 R HN 0.262 nan 8.270 nan 0.000 0.450 45 V N 2.610 122.542 119.914 0.029 0.000 2.465 45 V HA 0.330 4.450 4.120 0.000 0.000 0.279 45 V C 0.097 176.221 176.094 0.049 0.000 1.045 45 V CA -0.219 62.116 62.300 0.060 0.000 0.938 45 V CB 1.799 33.603 31.823 -0.033 0.000 0.986 45 V HN 0.745 nan 8.190 nan 0.000 0.467 46 T N 6.266 120.891 114.554 0.119 0.000 2.864 46 T HA 0.452 4.802 4.350 0.000 0.000 0.299 46 T C -0.170 174.630 174.700 0.168 0.000 1.011 46 T CA -0.570 61.595 62.100 0.109 0.000 0.975 46 T CB 0.914 69.848 68.868 0.110 0.000 0.962 46 T HN 0.370 nan 8.240 nan 0.000 0.448 47 M N 2.140 121.818 119.600 0.131 0.000 2.243 47 M HA 0.353 4.834 4.480 0.000 0.000 0.341 47 M C 1.662 178.056 176.300 0.156 0.000 1.130 47 M CA -0.732 54.678 55.300 0.183 0.000 1.162 47 M CB 0.074 32.746 32.600 0.120 0.000 1.497 47 M HN 0.736 nan 8.290 nan 0.000 0.456 48 A N 3.232 126.156 122.820 0.175 0.000 1.978 48 A HA -0.135 4.185 4.320 0.000 0.000 0.220 48 A C 1.622 179.266 177.584 0.099 0.000 1.170 48 A CA 1.570 53.681 52.037 0.124 0.000 0.636 48 A CB -0.283 18.785 19.000 0.114 0.000 0.810 48 A HN 0.833 nan 8.150 nan 0.000 0.448 49 K N -0.761 119.704 120.400 0.108 0.000 2.410 49 K HA 0.368 4.688 4.320 0.000 0.000 0.200 49 K C 0.772 177.411 176.600 0.066 0.000 1.023 49 K CA 0.291 56.627 56.287 0.083 0.000 1.149 49 K CB 0.025 32.581 32.500 0.093 0.000 0.859 49 K HN 0.621 nan 8.250 nan 0.000 0.514 50 G N 0.889 109.728 108.800 0.066 0.000 2.796 50 G HA2 0.034 3.994 3.960 0.000 0.000 0.226 50 G HA3 0.034 3.994 3.960 0.000 0.000 0.226 50 G C 0.188 175.103 174.900 0.026 0.000 1.381 50 G CA -0.633 44.493 45.100 0.043 0.000 0.867 50 G HN 0.621 nan 8.290 nan 0.000 0.552 51 G N -1.095 107.708 108.800 0.004 0.000 2.795 51 G HA2 0.314 4.274 3.960 0.000 0.000 0.664 51 G HA3 0.314 4.274 3.960 0.000 0.000 0.664 51 G C -1.512 173.359 174.900 -0.048 0.000 1.381 51 G CA 0.526 45.614 45.100 -0.018 0.000 0.853 51 G HN 1.642 nan 8.290 nan 0.000 0.545 52 P HA 0.325 nan 4.420 nan 0.000 0.268 52 P C 0.716 177.908 177.300 -0.180 0.000 1.205 52 P CA 0.010 63.035 63.100 -0.125 0.000 0.771 52 P CB 0.456 32.084 31.700 -0.120 0.000 0.858 53 M N 3.226 122.659 119.600 -0.278 0.000 2.239 53 M HA 0.233 4.713 4.480 0.000 0.000 0.348 53 M C -1.725 174.296 176.300 -0.466 0.000 1.239 53 M CA -1.068 53.951 55.300 -0.468 0.000 1.114 53 M CB 0.034 32.162 32.600 -0.787 0.000 1.641 53 M HN 0.169 nan 8.290 nan 0.000 0.453 54 P HA 0.221 nan 4.420 nan 0.000 0.258 54 P C -1.191 175.991 177.300 -0.196 0.000 1.416 54 P CA 0.145 63.072 63.100 -0.288 0.000 0.927 54 P CB -0.363 31.139 31.700 -0.330 0.000 1.444 55 F N -1.924 117.852 119.950 -0.289 0.000 2.613 55 F HA 0.813 5.340 4.527 0.000 0.000 0.314 55 F C -0.580 175.063 175.800 -0.262 0.000 1.075 55 F CA -2.215 55.606 58.000 -0.298 0.000 0.945 55 F CB 0.520 39.298 39.000 -0.369 0.000 1.310 55 F HN -0.172 nan 8.300 nan 0.000 0.467 56 A N 1.618 124.397 122.820 -0.068 0.000 2.511 56 A HA 0.223 4.543 4.320 0.000 0.000 0.242 56 A C 0.364 177.942 177.584 -0.009 0.000 1.069 56 A CA -0.229 51.751 52.037 -0.095 0.000 0.763 56 A CB -0.360 18.566 19.000 -0.124 0.000 1.001 56 A HN 0.958 nan 8.150 nan 0.000 0.498 57 F N 1.187 121.034 119.950 -0.173 0.000 2.451 57 F HA -0.114 4.413 4.527 0.000 0.000 0.299 57 F C 1.554 177.366 175.800 0.020 0.000 1.101 57 F CA 1.882 59.813 58.000 -0.116 0.000 1.436 57 F CB 0.119 39.026 39.000 -0.154 0.000 1.074 57 F HN 0.724 nan 8.300 nan 0.000 0.553 58 D N 0.401 120.835 120.400 0.057 0.000 2.221 58 D HA -0.199 4.441 4.640 0.000 0.000 0.204 58 D C 2.287 178.809 176.300 0.370 0.000 0.982 58 D CA 0.981 55.031 54.000 0.083 0.000 0.857 58 D CB -0.328 40.243 40.800 -0.381 0.000 0.934 58 D HN 0.340 nan 8.370 nan 0.000 0.475 59 L N 1.009 122.337 121.223 0.176 0.000 2.127 59 L HA -0.157 4.183 4.340 0.000 0.000 0.211 59 L C 1.978 179.008 176.870 0.267 0.000 1.089 59 L CA 1.422 56.437 54.840 0.292 0.000 0.757 59 L CB -0.044 41.965 42.059 -0.084 0.000 0.899 59 L HN 0.053 nan 8.230 nan 0.000 0.434 60 V N -4.990 114.802 119.914 -0.205 0.000 3.432 60 V HA 0.221 4.341 4.120 0.000 0.000 0.298 60 V C 2.005 177.773 176.094 -0.543 0.000 1.464 60 V CA 0.528 62.506 62.300 -0.536 0.000 1.046 60 V CB -0.464 30.890 31.823 -0.781 0.000 0.887 60 V HN 0.421 nan 8.190 nan 0.000 0.441 61 S N 1.969 117.503 115.700 -0.277 0.000 2.383 61 S HA -0.307 4.163 4.470 0.000 0.000 0.229 61 S C 1.956 176.560 174.600 0.008 0.000 1.030 61 S CA 1.821 60.011 58.200 -0.018 0.000 1.002 61 S CB -1.230 62.187 63.200 0.361 0.000 0.829 61 S HN 0.929 nan 8.310 nan 0.000 0.467 62 H N 0.935 120.089 119.070 0.141 0.000 2.561 62 H HA 0.266 4.823 4.556 0.000 0.000 0.278 62 H C 0.752 176.111 175.328 0.051 0.000 1.014 62 H CA 0.454 56.520 56.048 0.030 0.000 1.211 62 H CB -1.004 28.748 29.762 -0.016 0.000 1.365 62 H HN 0.311 nan 8.280 nan 0.000 0.594 69 R N 0.771 121.263 120.500 -0.013 0.000 2.200 69 R HA -0.064 4.276 4.340 0.000 0.000 0.234 69 R C -1.351 174.822 176.300 -0.213 0.000 1.127 69 R CA 0.571 56.405 56.100 -0.444 0.000 0.989 69 R CB -0.985 28.341 30.300 -1.622 0.000 0.869 69 R HN 0.501 nan 8.270 nan 0.000 0.459 70 P HA -0.115 nan 4.420 nan 0.000 0.221 70 P C 0.058 177.149 177.300 -0.347 0.000 1.145 70 P CA 0.969 63.980 63.100 -0.147 0.000 0.795 70 P CB -0.058 31.365 31.700 -0.462 0.000 0.775 71 F N 0.047 119.911 119.950 -0.143 0.000 2.573 71 F HA 0.220 4.748 4.527 0.001 0.000 0.349 71 F C 0.405 176.188 175.800 -0.028 0.000 1.213 71 F CA 0.253 58.187 58.000 -0.110 0.000 1.300 71 F CB -0.556 38.356 39.000 -0.145 0.000 1.661 71 F HN -0.303 nan 8.300 nan 0.000 0.616 72 T N 0.562 115.191 114.554 0.124 0.000 2.971 72 T HA 0.189 4.539 4.350 0.000 0.000 0.304 72 T C -0.594 174.230 174.700 0.206 0.000 1.038 72 T CA -1.060 61.136 62.100 0.160 0.000 1.007 72 T CB 1.910 70.917 68.868 0.232 0.000 1.055 72 T HN 0.185 nan 8.240 nan 0.000 0.451 73 K N 2.904 123.378 120.400 0.123 0.000 2.315 73 K HA 0.248 4.568 4.320 0.000 0.000 0.291 73 K C -1.283 175.368 176.600 0.085 0.000 1.074 73 K CA -0.224 56.145 56.287 0.135 0.000 0.936 73 K CB 0.159 32.718 32.500 0.097 0.000 1.049 73 K HN 0.546 nan 8.250 nan 0.000 0.471 74 Y N 5.737 126.101 120.300 0.106 0.000 2.331 74 Y HA 0.257 4.807 4.550 0.000 0.000 0.338 74 Y C -1.701 174.248 175.900 0.080 0.000 0.976 74 Y CA -2.092 56.062 58.100 0.090 0.000 1.137 74 Y CB 1.128 39.643 38.460 0.091 0.000 1.172 74 Y HN 0.607 nan 8.280 nan 0.000 0.478 75 P HA 0.075 nan 4.420 nan 0.000 0.271 75 P C -0.025 177.352 177.300 0.127 0.000 1.218 75 P CA -0.113 63.050 63.100 0.104 0.000 0.780 75 P CB 1.444 33.177 31.700 0.055 0.000 0.901 76 E N 0.697 120.954 120.200 0.095 0.000 2.219 76 E HA -0.226 4.124 4.350 0.000 0.000 0.198 76 E C 1.739 178.378 176.600 0.065 0.000 0.998 76 E CA 1.343 57.790 56.400 0.079 0.000 0.818 76 E CB -0.284 29.448 29.700 0.053 0.000 0.741 76 E HN 0.627 nan 8.360 nan 0.000 0.477 77 E N -0.279 119.955 120.200 0.057 0.000 2.204 77 E HA -0.091 4.259 4.350 0.000 0.000 0.194 77 E C -0.141 176.482 176.600 0.039 0.000 0.989 77 E CA 0.434 56.860 56.400 0.042 0.000 0.824 77 E CB 0.211 29.933 29.700 0.037 0.000 0.756 77 E HN 0.215 nan 8.360 nan 0.000 0.477 78 I N 2.114 122.720 120.570 0.060 0.000 2.362 78 I HA 0.284 4.455 4.170 0.000 0.000 0.289 78 I C -2.341 173.825 176.117 0.082 0.000 0.994 78 I CA -2.692 58.633 61.300 0.041 0.000 1.158 78 I CB 1.666 39.648 38.000 -0.031 0.000 1.315 78 I HN -0.173 nan 8.210 nan 0.000 0.451 79 P HA -0.046 nan 4.420 nan 0.000 0.265 79 P C -0.688 176.485 177.300 -0.212 0.000 1.193 79 P CA 0.005 63.072 63.100 -0.054 0.000 0.765 79 P CB 0.467 32.147 31.700 -0.034 0.000 0.823 80 D N 2.473 122.682 120.400 -0.318 0.000 2.468 80 D HA 0.016 4.656 4.640 0.000 0.000 0.218 80 D C 0.733 176.789 176.300 -0.406 0.000 1.155 80 D CA -0.320 53.275 54.000 -0.676 0.000 0.924 80 D CB -0.117 40.417 40.800 -0.444 0.000 1.029 80 D HN 0.347 nan 8.370 nan 0.000 0.515 81 Y N 3.699 123.633 120.300 -0.609 0.000 2.165 81 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 81 Y C 1.302 176.932 175.900 -0.450 0.000 1.155 81 Y CA 1.773 59.550 58.100 -0.538 0.000 1.164 81 Y CB -0.119 37.907 38.460 -0.725 0.000 0.978 81 Y HN 0.300 nan 8.280 nan 0.000 0.513 82 F N 0.332 120.310 119.950 0.045 0.000 2.134 82 F HA -0.144 4.384 4.527 0.000 0.000 0.299 82 F C 2.248 178.112 175.800 0.107 0.000 1.097 82 F CA 1.628 59.680 58.000 0.086 0.000 1.264 82 F CB -0.682 38.371 39.000 0.089 0.000 1.001 82 F HN -0.071 nan 8.300 nan 0.000 0.479 83 K N -0.055 120.442 120.400 0.161 0.000 2.167 83 K HA -0.090 4.231 4.320 0.000 0.000 0.203 83 K C 1.965 178.656 176.600 0.151 0.000 1.052 83 K CA 0.831 57.227 56.287 0.181 0.000 0.956 83 K CB -0.286 32.245 32.500 0.052 0.000 0.735 83 K HN 0.342 nan 8.250 nan 0.000 0.451 84 Q N 0.300 120.087 119.800 -0.023 0.000 2.291 84 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 84 Q C 1.937 177.860 176.000 -0.130 0.000 0.976 84 Q CA 1.072 56.826 55.803 -0.082 0.000 0.875 84 Q CB -0.093 28.539 28.738 -0.176 0.000 0.927 84 Q HN 0.296 nan 8.270 nan 0.000 0.450 85 A N 0.116 122.815 122.820 -0.202 0.000 2.172 85 A HA -0.045 4.275 4.320 0.000 0.000 0.216 85 A C 0.384 177.720 177.584 -0.413 0.000 1.154 85 A CA 0.686 52.511 52.037 -0.354 0.000 0.701 85 A CB -0.098 18.651 19.000 -0.418 0.000 0.789 85 A HN 0.152 nan 8.150 nan 0.000 0.465 86 F N -0.987 118.983 119.950 0.034 0.000 2.450 86 F HA 0.399 4.926 4.527 -0.000 0.000 0.328 86 F C -1.010 174.815 175.800 0.041 0.000 1.068 86 F CA -1.929 56.120 58.000 0.082 0.000 1.007 86 F CB 0.938 40.038 39.000 0.168 0.000 1.251 86 F HN -0.120 nan 8.300 nan 0.000 0.492 87 P HA -0.050 nan 4.420 nan 0.000 0.237 87 P C 0.529 177.933 177.300 0.173 0.000 1.178 87 P CA 0.909 64.189 63.100 0.300 0.000 0.766 87 P CB 0.273 32.077 31.700 0.172 0.000 0.876 88 E N 0.774 120.976 120.200 0.003 0.000 2.097 88 E HA 0.081 4.431 4.350 0.000 0.000 0.196 88 E C 1.286 177.811 176.600 -0.125 0.000 1.000 88 E CA 1.740 58.101 56.400 -0.064 0.000 0.804 88 E CB -0.676 28.964 29.700 -0.100 0.000 0.740 88 E HN 0.421 nan 8.360 nan 0.000 0.454 89 G N -1.071 107.483 108.800 -0.411 0.000 2.335 89 G HA2 0.224 4.184 3.960 0.000 0.000 0.592 89 G HA3 0.224 4.184 3.960 0.000 0.000 0.592 89 G C -2.021 172.581 174.900 -0.495 0.000 1.442 89 G CA -0.626 44.220 45.100 -0.424 0.000 0.976 89 G HN 0.166 nan 8.290 nan 0.000 0.652 90 L N 0.330 121.396 121.223 -0.261 0.000 2.422 90 L HA 0.933 5.273 4.340 0.000 0.000 0.264 90 L C -0.155 176.814 176.870 0.165 0.000 0.984 90 L CA -0.395 54.445 54.840 -0.001 0.000 0.819 90 L CB 2.342 44.490 42.059 0.150 0.000 1.330 90 L HN 0.940 nan 8.230 nan 0.000 0.410 91 S N 3.514 119.337 115.700 0.205 0.000 2.570 91 S HA 0.855 5.325 4.470 0.000 0.000 0.286 91 S C -1.800 172.940 174.600 0.233 0.000 1.099 91 S CA -0.545 57.716 58.200 0.102 0.000 0.913 91 S CB 1.686 64.937 63.200 0.085 0.000 1.085 91 S HN 0.736 nan 8.310 nan 0.000 0.480 92 W N 0.546 121.819 121.300 -0.046 0.000 3.118 92 W HA 0.733 5.393 4.660 -0.000 0.000 0.328 92 W C -1.728 174.685 176.519 -0.177 0.000 1.239 92 W CA -0.784 56.504 57.345 -0.095 0.000 1.176 92 W CB 0.633 30.059 29.460 -0.056 0.000 1.433 92 W HN 0.580 nan 8.180 nan 0.000 0.562 93 E N 1.823 122.125 120.200 0.169 0.000 2.272 93 E HA 0.567 4.917 4.350 0.000 0.000 0.269 93 E C -1.167 175.505 176.600 0.121 0.000 0.877 93 E CA -0.973 55.452 56.400 0.043 0.000 0.755 93 E CB 3.512 33.180 29.700 -0.055 0.000 1.192 93 E HN 0.389 nan 8.360 nan 0.000 0.422 94 R N 1.361 121.934 120.500 0.121 0.000 2.651 94 R HA 0.484 4.824 4.340 0.000 0.000 0.278 94 R C -1.385 174.859 176.300 -0.093 0.000 1.010 94 R CA -0.515 55.593 56.100 0.013 0.000 0.896 94 R CB 1.584 31.931 30.300 0.077 0.000 1.211 94 R HN 0.670 nan 8.270 nan 0.000 0.456 95 S N 3.620 119.231 115.700 -0.147 0.000 2.501 95 S HA 0.679 5.149 4.470 0.000 0.000 0.301 95 S C -0.959 173.517 174.600 -0.206 0.000 1.096 95 S CA -0.820 57.291 58.200 -0.150 0.000 1.063 95 S CB 1.646 64.781 63.200 -0.107 0.000 1.042 95 S HN 0.324 nan 8.310 nan 0.000 0.494 96 L N 1.761 122.881 121.223 -0.170 0.000 2.386 96 L HA 0.564 4.905 4.340 0.000 0.000 0.271 96 L C -0.425 176.399 176.870 -0.077 0.000 0.993 96 L CA -0.226 54.504 54.840 -0.183 0.000 0.819 96 L CB 1.908 43.883 42.059 -0.139 0.000 1.294 96 L HN 0.821 nan 8.230 nan 0.000 0.414 97 E N 3.155 123.273 120.200 -0.137 0.000 2.235 97 E HA 0.434 4.784 4.350 0.000 0.000 0.252 97 E C -1.342 175.194 176.600 -0.107 0.000 0.886 97 E CA -0.346 56.016 56.400 -0.063 0.000 0.767 97 E CB 1.385 31.046 29.700 -0.065 0.000 1.205 97 E HN 0.227 nan 8.360 nan 0.000 0.421 98 F N 1.666 121.645 119.950 0.048 0.000 2.379 98 F HA 0.100 4.628 4.527 0.000 0.000 0.332 98 F C 1.961 177.742 175.800 -0.031 0.000 1.096 98 F CA -0.400 57.660 58.000 0.101 0.000 1.105 98 F CB 1.007 40.194 39.000 0.312 0.000 1.189 98 F HN 0.530 nan 8.300 nan 0.000 0.515 99 E N -0.102 120.099 120.200 0.002 0.000 2.267 99 E HA -0.238 4.112 4.350 0.000 0.000 0.197 99 E C 0.523 177.118 176.600 -0.007 0.000 0.998 99 E CA 1.611 57.958 56.400 -0.089 0.000 0.830 99 E CB -0.406 29.157 29.700 -0.227 0.000 0.751 99 E HN 0.684 nan 8.360 nan 0.000 0.491 100 D N -0.723 119.736 120.400 0.097 0.000 2.342 100 D HA 0.147 4.787 4.640 0.000 0.000 0.221 100 D C 1.263 177.600 176.300 0.061 0.000 1.101 100 D CA 0.334 54.406 54.000 0.119 0.000 0.837 100 D CB 0.594 41.532 40.800 0.231 0.000 0.938 100 D HN 0.333 nan 8.370 nan 0.000 0.508 101 G N -0.754 108.064 108.800 0.030 0.000 2.254 101 G HA2 -0.167 3.793 3.960 0.000 0.000 0.225 101 G HA3 -0.167 3.793 3.960 0.000 0.000 0.225 101 G C 0.734 175.538 174.900 -0.160 0.000 1.003 101 G CA -0.125 44.950 45.100 -0.041 0.000 0.622 101 G HN 0.774 nan 8.290 nan 0.000 0.507 102 G N 0.315 108.932 108.800 -0.305 0.000 2.544 102 G HA2 0.627 4.587 3.960 0.000 0.000 0.242 102 G HA3 0.627 4.587 3.960 0.000 0.000 0.242 102 G C 0.305 174.863 174.900 -0.569 0.000 1.247 102 G CA 1.454 45.934 45.100 -1.032 0.000 0.840 102 G HN 1.832 nan 8.290 nan 0.000 0.578 103 S N -0.769 114.569 115.700 -0.604 0.000 2.615 103 S HA 0.874 5.345 4.470 0.000 0.000 0.269 103 S C -0.630 174.028 174.600 0.097 0.000 1.161 103 S CA -0.171 58.013 58.200 -0.027 0.000 0.817 103 S CB 1.775 64.941 63.200 -0.056 0.000 1.131 103 S HN 2.217 nan 8.310 nan 0.000 0.467 104 A N 0.569 123.454 122.820 0.109 0.000 2.612 104 A HA 0.879 5.199 4.320 0.000 0.000 0.293 104 A C -0.970 176.484 177.584 -0.217 0.000 1.075 104 A CA -0.752 51.246 52.037 -0.065 0.000 0.680 104 A CB 1.439 20.397 19.000 -0.071 0.000 1.279 104 A HN 1.137 nan 8.150 nan 0.000 0.411 105 S N -0.422 115.062 115.700 -0.360 0.000 2.521 105 S HA 0.752 5.222 4.470 0.000 0.000 0.295 105 S C -1.169 173.192 174.600 -0.398 0.000 1.098 105 S CA -0.569 57.459 58.200 -0.287 0.000 0.999 105 S CB 1.603 64.689 63.200 -0.191 0.000 1.034 105 S HN 1.776 nan 8.310 nan 0.000 0.483 106 V N 2.966 122.728 119.914 -0.253 0.000 2.932 106 V HA 0.892 5.012 4.120 0.000 0.000 0.307 106 V C -1.200 174.758 176.094 -0.227 0.000 1.147 106 V CA -0.353 61.830 62.300 -0.195 0.000 0.951 106 V CB 2.175 34.010 31.823 0.021 0.000 1.031 106 V HN 1.053 nan 8.190 nan 0.000 0.426 107 S N 4.770 120.241 115.700 -0.381 0.000 2.569 107 S HA 1.013 5.483 4.470 0.000 0.000 0.280 107 S C -0.587 173.501 174.600 -0.854 0.000 1.111 107 S CA -0.174 57.659 58.200 -0.611 0.000 0.887 107 S CB 1.992 64.945 63.200 -0.412 0.000 1.095 107 S HN 2.119 nan 8.310 nan 0.000 0.476 108 A N 1.139 123.210 122.820 -1.248 0.000 2.539 108 A HA 0.810 5.131 4.320 0.000 0.000 0.296 108 A C -1.593 175.413 177.584 -0.964 0.000 1.073 108 A CA -0.822 50.550 52.037 -1.107 0.000 0.700 108 A CB 1.083 19.247 19.000 -1.394 0.000 1.296 108 A HN 0.982 nan 8.150 nan 0.000 0.405 109 H N 0.004 118.841 119.070 -0.387 0.000 2.609 109 H HA 0.613 5.169 4.556 0.000 0.000 0.344 109 H C -0.996 174.257 175.328 -0.125 0.000 1.040 109 H CA -0.261 55.674 56.048 -0.188 0.000 1.216 109 H CB 1.683 31.391 29.762 -0.090 0.000 1.529 109 H HN 0.509 nan 8.280 nan 0.000 0.519 110 I N 3.205 123.847 120.570 0.120 0.000 2.382 110 I HA 0.275 4.445 4.170 0.000 0.000 0.286 110 I C -0.204 176.192 176.117 0.466 0.000 1.002 110 I CA -0.481 60.972 61.300 0.254 0.000 1.135 110 I CB 1.267 39.438 38.000 0.286 0.000 1.288 110 I HN 0.562 nan 8.210 nan 0.000 0.448 111 S N 6.567 122.568 115.700 0.501 0.000 2.648 111 S HA 0.811 5.281 4.470 0.000 0.000 0.305 111 S C -0.917 174.060 174.600 0.628 0.000 1.094 111 S CA -0.823 57.684 58.200 0.511 0.000 0.983 111 S CB 2.518 65.893 63.200 0.292 0.000 1.101 111 S HN 0.439 nan 8.310 nan 0.000 0.514 112 L N 1.114 122.642 121.223 0.508 0.000 2.362 112 L HA 0.748 5.088 4.340 0.000 0.000 0.275 112 L C -1.059 175.929 176.870 0.197 0.000 0.998 112 L CA -0.353 54.648 54.840 0.268 0.000 0.820 112 L CB 1.487 43.642 42.059 0.160 0.000 1.270 112 L HN 0.769 nan 8.230 nan 0.000 0.415 113 R N 4.153 124.762 120.500 0.181 0.000 2.531 113 R HA 0.588 4.928 4.340 0.000 0.000 0.293 113 R C 0.242 176.601 176.300 0.098 0.000 1.124 113 R CA 0.007 56.201 56.100 0.158 0.000 0.945 113 R CB 1.126 31.550 30.300 0.207 0.000 1.195 113 R HN 0.987 nan 8.270 nan 0.000 0.433 114 G N 3.738 112.553 108.800 0.025 0.000 2.591 114 G HA2 -0.437 3.523 3.960 0.000 0.000 0.298 114 G HA3 -0.437 3.523 3.960 0.000 0.000 0.298 114 G C 0.340 175.195 174.900 -0.075 0.000 1.195 114 G CA 0.672 45.768 45.100 -0.006 0.000 0.989 114 G HN 0.671 nan 8.290 nan 0.000 0.551 115 N N 0.879 119.537 118.700 -0.070 0.000 2.276 115 N HA 0.300 5.040 4.740 0.000 0.000 0.212 115 N C 0.222 175.627 175.510 -0.176 0.000 1.127 115 N CA 1.092 54.070 53.050 -0.119 0.000 0.834 115 N CB 0.383 38.837 38.487 -0.055 0.000 1.014 115 N HN 0.625 nan 8.380 nan 0.000 0.491 116 T N 0.589 115.026 114.554 -0.195 0.000 2.861 116 T HA 0.412 4.762 4.350 0.000 0.000 0.287 116 T C -1.023 173.488 174.700 -0.315 0.000 1.003 116 T CA -0.474 61.467 62.100 -0.265 0.000 0.977 116 T CB 0.898 69.577 68.868 -0.316 0.000 0.996 116 T HN -0.062 nan 8.240 nan 0.000 0.448 117 F N 2.277 122.129 119.950 -0.164 0.000 2.404 117 F HA 0.471 4.998 4.527 0.000 0.000 0.345 117 F C -0.225 175.479 175.800 -0.160 0.000 1.110 117 F CA -0.897 57.102 58.000 -0.002 0.000 1.130 117 F CB 0.740 39.873 39.000 0.223 0.000 1.129 117 F HN 0.509 nan 8.300 nan 0.000 0.500 118 Y N 2.870 123.367 120.300 0.330 0.000 2.342 118 Y HA 0.250 4.800 4.550 0.000 0.000 0.338 118 Y C 0.033 176.080 175.900 0.245 0.000 0.965 118 Y CA -0.533 57.696 58.100 0.214 0.000 1.159 118 Y CB 0.622 39.176 38.460 0.158 0.000 1.157 118 Y HN 0.438 nan 8.280 nan 0.000 0.486 119 H N 5.109 124.279 119.070 0.167 0.000 2.638 119 H HA 0.410 4.966 4.556 0.000 0.000 0.303 119 H C -1.193 174.276 175.328 0.235 0.000 1.034 119 H CA -0.813 55.329 56.048 0.156 0.000 1.225 119 H CB 0.640 30.460 29.762 0.097 0.000 1.394 119 H HN 0.694 nan 8.280 nan 0.000 0.477 120 K N 3.452 123.995 120.400 0.238 0.000 2.323 120 K HA 0.365 4.685 4.320 0.000 0.000 0.259 120 K C -0.581 176.081 176.600 0.103 0.000 0.947 120 K CA -0.782 55.672 56.287 0.278 0.000 0.819 120 K CB 1.840 34.498 32.500 0.264 0.000 1.109 120 K HN 0.622 nan 8.250 nan 0.000 0.429 121 S N 2.031 117.811 115.700 0.133 0.000 2.634 121 S HA 0.576 5.046 4.470 0.000 0.000 0.296 121 S C -0.938 173.649 174.600 -0.021 0.000 1.104 121 S CA -1.126 57.061 58.200 -0.022 0.000 0.920 121 S CB 1.873 65.099 63.200 0.043 0.000 1.111 121 S HN 0.290 nan 8.310 nan 0.000 0.493 122 K N 1.137 121.493 120.400 -0.074 0.000 2.463 122 K HA 0.508 4.828 4.320 0.000 0.000 0.255 122 K C -2.013 174.583 176.600 -0.008 0.000 0.942 122 K CA -0.173 56.085 56.287 -0.049 0.000 0.814 122 K CB 1.751 34.209 32.500 -0.070 0.000 1.122 122 K HN 0.788 nan 8.250 nan 0.000 0.425 123 F N 1.145 121.005 119.950 -0.150 0.000 2.518 123 F HA 0.381 4.908 4.527 0.000 0.000 0.323 123 F C -0.722 175.016 175.800 -0.103 0.000 1.129 123 F CA -0.344 57.595 58.000 -0.101 0.000 0.920 123 F CB 1.908 40.868 39.000 -0.066 0.000 1.160 123 F HN 0.270 nan 8.300 nan 0.000 0.440 124 T N 4.534 118.924 114.554 -0.272 0.000 2.906 124 T HA 0.552 4.902 4.350 0.000 0.000 0.302 124 T C -0.209 174.400 174.700 -0.152 0.000 1.002 124 T CA -0.729 61.312 62.100 -0.097 0.000 0.988 124 T CB 1.275 70.087 68.868 -0.094 0.000 0.972 124 T HN 0.835 nan 8.240 nan 0.000 0.447 125 G N 1.739 110.621 108.800 0.137 0.000 2.415 125 G HA2 0.735 4.695 3.960 0.000 0.000 0.327 125 G HA3 0.735 4.695 3.960 0.000 0.000 0.327 125 G C -0.495 174.589 174.900 0.308 0.000 1.182 125 G CA -0.767 44.527 45.100 0.322 0.000 0.924 125 G HN 0.865 nan 8.290 nan 0.000 0.470 126 V N -0.472 119.596 119.914 0.257 0.000 3.159 126 V HA 0.645 4.765 4.120 0.000 0.000 0.308 126 V C 0.275 176.335 176.094 -0.056 0.000 1.190 126 V CA -1.228 61.142 62.300 0.117 0.000 1.037 126 V CB 1.856 33.691 31.823 0.021 0.000 1.060 126 V HN 0.750 nan 8.190 nan 0.000 0.437 127 N N -0.528 118.164 118.700 -0.014 0.000 2.714 127 N HA -0.198 4.543 4.740 0.000 0.000 0.250 127 N C -0.626 174.795 175.510 -0.149 0.000 1.117 127 N CA 1.219 54.220 53.050 -0.081 0.000 0.719 127 N CB -1.356 37.057 38.487 -0.123 0.000 1.081 127 N HN 0.759 nan 8.380 nan 0.000 0.557 128 F N 1.200 121.155 119.950 0.007 0.000 2.456 128 F HA 0.271 4.798 4.527 0.000 0.000 0.358 128 F C -1.376 174.424 175.800 0.001 0.000 1.095 128 F CA -1.710 56.279 58.000 -0.018 0.000 1.216 128 F CB 0.404 39.363 39.000 -0.068 0.000 1.125 128 F HN -0.175 nan 8.300 nan 0.000 0.549 129 P HA 0.002 nan 4.420 nan 0.000 0.265 129 P C 0.076 177.439 177.300 0.104 0.000 1.193 129 P CA 0.246 63.406 63.100 0.101 0.000 0.765 129 P CB 0.904 32.656 31.700 0.086 0.000 0.823 130 A N 3.865 126.734 122.820 0.082 0.000 1.978 130 A HA -0.194 4.126 4.320 0.000 0.000 0.220 130 A C 1.375 178.987 177.584 0.047 0.000 1.170 130 A CA 2.034 54.114 52.037 0.071 0.000 0.636 130 A CB -0.853 18.185 19.000 0.062 0.000 0.810 130 A HN 0.640 nan 8.150 nan 0.000 0.448 131 D N -1.032 119.394 120.400 0.042 0.000 2.368 131 D HA 0.254 4.894 4.640 0.000 0.000 0.218 131 D C 0.792 177.106 176.300 0.023 0.000 1.112 131 D CA 0.399 54.414 54.000 0.026 0.000 0.834 131 D CB -0.752 40.063 40.800 0.026 0.000 0.953 131 D HN 0.259 nan 8.370 nan 0.000 0.505 132 G N 1.647 110.467 108.800 0.033 0.000 2.599 132 G HA2 0.290 4.250 3.960 0.000 0.000 0.264 132 G HA3 0.290 4.250 3.960 0.000 0.000 0.264 132 G C -1.271 173.600 174.900 -0.047 0.000 1.200 132 G CA -1.088 44.026 45.100 0.023 0.000 0.896 132 G HN -0.107 nan 8.290 nan 0.000 0.536 133 P HA -0.101 nan 4.420 nan 0.000 0.220 133 P C 1.669 178.846 177.300 -0.205 0.000 1.148 133 P CA 0.690 63.685 63.100 -0.174 0.000 0.803 133 P CB 0.277 31.825 31.700 -0.252 0.000 0.782 134 I N -0.525 119.895 120.570 -0.250 0.000 2.193 134 I HA -0.145 4.025 4.170 0.000 0.000 0.240 134 I C 2.526 178.528 176.117 -0.192 0.000 1.084 134 I CA 1.581 62.706 61.300 -0.291 0.000 1.365 134 I CB -1.083 36.602 38.000 -0.525 0.000 1.064 134 I HN -0.164 nan 8.210 nan 0.000 0.410 135 M N -0.436 119.085 119.600 -0.132 0.000 2.476 135 M HA -0.053 4.427 4.480 0.000 0.000 0.262 135 M C 1.436 177.699 176.300 -0.062 0.000 1.079 135 M CA 1.125 56.386 55.300 -0.065 0.000 1.104 135 M CB -0.831 31.770 32.600 0.001 0.000 1.409 135 M HN 0.272 nan 8.290 nan 0.000 0.467 136 Q N -0.268 119.489 119.800 -0.072 0.000 2.319 136 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 136 Q C -0.007 175.939 176.000 -0.090 0.000 0.896 136 Q CA -0.087 55.675 55.803 -0.069 0.000 0.942 136 Q CB -0.393 28.314 28.738 -0.050 0.000 1.083 136 Q HN 0.511 nan 8.270 nan 0.000 0.510 137 N N 1.756 120.388 118.700 -0.112 0.000 2.705 137 N HA -0.216 4.524 4.740 0.000 0.000 0.255 137 N C -0.226 175.218 175.510 -0.110 0.000 1.008 137 N CA 0.625 53.600 53.050 -0.125 0.000 0.742 137 N CB -0.781 37.622 38.487 -0.140 0.000 0.906 137 N HN 0.343 nan 8.380 nan 0.000 0.541 138 Q N -1.283 118.451 119.800 -0.111 0.000 2.247 138 Q HA 0.155 4.495 4.340 0.000 0.000 0.211 138 Q C 0.223 176.163 176.000 -0.100 0.000 0.861 138 Q CA 0.318 56.066 55.803 -0.091 0.000 0.949 138 Q CB 0.502 29.195 28.738 -0.074 0.000 1.115 138 Q HN 0.634 nan 8.270 nan 0.000 0.507 139 S N -1.098 114.522 115.700 -0.134 0.000 2.632 139 S HA 0.345 4.815 4.470 0.000 0.000 0.271 139 S C 0.830 175.355 174.600 -0.126 0.000 1.260 139 S CA -0.771 57.338 58.200 -0.151 0.000 1.010 139 S CB 1.821 64.880 63.200 -0.236 0.000 0.965 139 S HN -0.040 nan 8.310 nan 0.000 0.534 140 V N 0.324 120.170 119.914 -0.112 0.000 2.911 140 V HA 0.354 4.474 4.120 0.000 0.000 0.237 140 V C 0.108 176.158 176.094 -0.073 0.000 1.156 140 V CA 0.657 62.912 62.300 -0.077 0.000 1.180 140 V CB -0.362 31.435 31.823 -0.044 0.000 0.932 140 V HN 0.909 nan 8.190 nan 0.000 0.483 141 D N -2.998 117.348 120.400 -0.090 0.000 2.694 141 D HA 0.215 4.855 4.640 0.000 0.000 0.260 141 D C -1.821 174.450 176.300 -0.049 0.000 1.250 141 D CA -0.522 53.452 54.000 -0.044 0.000 0.763 141 D CB 1.680 42.508 40.800 0.047 0.000 1.311 141 D HN 0.084 nan 8.370 nan 0.000 0.420 142 W N 1.238 122.597 121.300 0.099 0.000 2.261 142 W HA 0.266 4.926 4.660 0.000 0.000 0.323 142 W C 1.131 177.693 176.519 0.072 0.000 1.243 142 W CA -0.307 57.091 57.345 0.088 0.000 1.210 142 W CB 0.625 30.128 29.460 0.072 0.000 1.149 142 W HN 0.020 nan 8.180 nan 0.000 0.562 143 E N 2.885 123.297 120.200 0.353 0.000 2.366 143 E HA 0.134 4.484 4.350 0.000 0.000 0.266 143 E C -1.964 174.753 176.600 0.195 0.000 1.051 143 E CA -1.684 54.851 56.400 0.225 0.000 0.884 143 E CB 0.245 30.069 29.700 0.206 0.000 1.006 143 E HN -0.032 nan 8.360 nan 0.000 0.417 144 P HA -0.058 nan 4.420 nan 0.000 0.268 144 P C -0.868 176.502 177.300 0.117 0.000 1.208 144 P CA 0.304 63.480 63.100 0.126 0.000 0.777 144 P CB 0.690 32.449 31.700 0.099 0.000 0.875 145 S N -0.033 115.741 115.700 0.123 0.000 2.705 145 S HA 0.730 5.200 4.470 0.000 0.000 0.280 145 S C -1.141 173.566 174.600 0.177 0.000 1.174 145 S CA -0.674 57.595 58.200 0.114 0.000 0.823 145 S CB 1.356 64.571 63.200 0.025 0.000 1.162 145 S HN 0.237 nan 8.310 nan 0.000 0.487 146 T N 1.261 115.916 114.554 0.168 0.000 2.881 146 T HA 0.515 4.865 4.350 0.000 0.000 0.291 146 T C -1.182 173.645 174.700 0.213 0.000 0.990 146 T CA -0.466 61.764 62.100 0.217 0.000 0.976 146 T CB 1.336 70.331 68.868 0.211 0.000 0.970 146 T HN 0.707 nan 8.240 nan 0.000 0.438 147 E N 2.775 123.104 120.200 0.216 0.000 2.175 147 E HA 0.330 4.680 4.350 0.000 0.000 0.278 147 E C -0.507 176.080 176.600 -0.022 0.000 0.969 147 E CA -0.797 55.675 56.400 0.119 0.000 0.796 147 E CB 0.963 30.792 29.700 0.215 0.000 1.104 147 E HN 0.385 nan 8.360 nan 0.000 0.395 148 K N 5.459 125.762 120.400 -0.161 0.000 2.258 148 K HA 0.222 4.542 4.320 0.000 0.000 0.284 148 K C -0.625 175.771 176.600 -0.340 0.000 1.051 148 K CA -0.547 55.445 56.287 -0.491 0.000 0.923 148 K CB 0.553 32.764 32.500 -0.483 0.000 1.046 148 K HN 0.471 nan 8.250 nan 0.000 0.474 149 I N 4.270 124.559 120.570 -0.468 0.000 2.378 149 I HA 0.206 4.376 4.170 0.000 0.000 0.291 149 I C 0.151 176.064 176.117 -0.340 0.000 0.992 149 I CA -0.469 60.600 61.300 -0.385 0.000 1.154 149 I CB 1.208 38.816 38.000 -0.653 0.000 1.315 149 I HN 0.714 nan 8.210 nan 0.000 0.448 150 T N 2.273 116.714 114.554 -0.189 0.000 2.893 150 T HA 0.832 5.182 4.350 0.000 0.000 0.293 150 T C -0.375 174.265 174.700 -0.100 0.000 1.027 150 T CA -0.821 61.201 62.100 -0.129 0.000 0.988 150 T CB 2.165 70.970 68.868 -0.105 0.000 1.043 150 T HN 0.662 nan 8.240 nan 0.000 0.461 151 A N 1.806 124.582 122.820 -0.073 0.000 2.327 151 A HA 0.774 5.095 4.320 0.000 0.000 0.283 151 A C 0.271 177.824 177.584 -0.053 0.000 1.127 151 A CA -0.717 51.273 52.037 -0.078 0.000 0.810 151 A CB 0.740 19.715 19.000 -0.042 0.000 1.066 151 A HN 1.150 nan 8.150 nan 0.000 0.492 152 S N 1.289 116.956 115.700 -0.053 0.000 2.706 152 S HA 0.397 4.867 4.470 0.000 0.000 0.270 152 S C -0.765 173.827 174.600 -0.014 0.000 1.163 152 S CA -0.272 57.911 58.200 -0.029 0.000 1.042 152 S CB 0.521 63.702 63.200 -0.031 0.000 1.079 152 S HN 1.044 nan 8.310 nan 0.000 0.474 153 D N 3.729 124.128 120.400 -0.001 0.000 2.755 153 D HA -0.141 4.499 4.640 0.000 0.000 0.227 153 D C 1.205 177.522 176.300 0.028 0.000 1.211 153 D CA 2.672 56.679 54.000 0.012 0.000 0.663 153 D CB -1.037 39.768 40.800 0.008 0.000 0.983 153 D HN 1.468 nan 8.370 nan 0.000 0.407 154 G N -1.459 107.368 108.800 0.045 0.000 2.225 154 G HA2 -0.210 3.750 3.960 0.000 0.000 0.254 154 G HA3 -0.210 3.750 3.960 0.000 0.000 0.254 154 G C 0.500 175.490 174.900 0.150 0.000 0.988 154 G CA 0.669 45.829 45.100 0.100 0.000 0.625 154 G HN 1.506 nan 8.290 nan 0.000 0.527 155 V N -1.827 118.106 119.914 0.031 0.000 3.113 155 V HA 0.920 5.040 4.120 0.000 0.000 0.316 155 V C 0.258 176.211 176.094 -0.235 0.000 1.125 155 V CA -1.507 60.764 62.300 -0.050 0.000 1.026 155 V CB 2.120 33.959 31.823 0.026 0.000 1.080 155 V HN 0.396 nan 8.190 nan 0.000 0.444 156 L N 1.448 122.486 121.223 -0.308 0.000 2.333 156 L HA 0.710 5.050 4.340 0.000 0.000 0.269 156 L C -0.391 176.507 176.870 0.046 0.000 1.010 156 L CA -0.883 53.832 54.840 -0.208 0.000 0.818 156 L CB 2.175 44.014 42.059 -0.368 0.000 1.306 156 L HN 0.610 nan 8.230 nan 0.000 0.430 157 K N 1.439 121.859 120.400 0.035 0.000 2.324 157 K HA 0.625 4.945 4.320 0.000 0.000 0.253 157 K C -0.425 176.229 176.600 0.091 0.000 0.932 157 K CA -0.478 55.831 56.287 0.036 0.000 0.799 157 K CB 2.278 34.761 32.500 -0.027 0.000 1.154 157 K HN 0.776 nan 8.250 nan 0.000 0.425 158 G N 1.906 110.783 108.800 0.128 0.000 2.461 158 G HA2 0.483 4.443 3.960 0.000 0.000 0.323 158 G HA3 0.483 4.443 3.960 0.000 0.000 0.323 158 G C -1.077 173.840 174.900 0.030 0.000 1.229 158 G CA -0.399 44.795 45.100 0.157 0.000 0.941 158 G HN 0.410 nan 8.290 nan 0.000 0.477 159 D N 0.614 121.007 120.400 -0.013 0.000 2.757 159 D HA 0.476 5.116 4.640 0.000 0.000 0.249 159 D C -1.217 175.057 176.300 -0.042 0.000 1.168 159 D CA -0.219 53.761 54.000 -0.033 0.000 0.870 159 D CB 2.781 43.549 40.800 -0.054 0.000 1.411 159 D HN 0.307 nan 8.370 nan 0.000 0.525 160 V N 1.709 121.583 119.914 -0.066 0.000 2.817 160 V HA 0.327 4.447 4.120 0.000 0.000 0.303 160 V C -1.057 174.895 176.094 -0.235 0.000 1.151 160 V CA -0.285 61.937 62.300 -0.130 0.000 0.929 160 V CB 2.288 34.003 31.823 -0.181 0.000 1.030 160 V HN 0.519 nan 8.190 nan 0.000 0.427 161 T N 8.366 122.804 114.554 -0.193 0.000 2.738 161 T HA 0.496 4.846 4.350 0.000 0.000 0.298 161 T C -0.014 174.457 174.700 -0.383 0.000 0.962 161 T CA -0.280 61.654 62.100 -0.277 0.000 0.972 161 T CB 0.397 69.182 68.868 -0.139 0.000 0.928 161 T HN 0.549 nan 8.240 nan 0.000 0.474 162 M N 3.049 122.281 119.600 -0.613 0.000 2.444 162 M HA 0.455 4.935 4.480 0.000 0.000 0.319 162 M C -0.973 175.059 176.300 -0.447 0.000 1.183 162 M CA -0.630 54.355 55.300 -0.523 0.000 1.032 162 M CB 1.110 33.105 32.600 -1.010 0.000 1.569 162 M HN 0.544 nan 8.290 nan 0.000 0.468 163 Y N 0.999 121.406 120.300 0.179 0.000 2.346 163 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 163 Y C -0.479 175.602 175.900 0.302 0.000 0.985 163 Y CA -0.475 57.757 58.100 0.220 0.000 1.112 163 Y CB 1.631 40.158 38.460 0.112 0.000 1.170 163 Y HN 0.497 nan 8.280 nan 0.000 0.447 164 L N 4.541 125.953 121.223 0.314 0.000 2.281 164 L HA 0.342 4.682 4.340 0.000 0.000 0.285 164 L C -0.123 176.783 176.870 0.061 0.000 1.074 164 L CA -0.828 54.001 54.840 -0.019 0.000 0.817 164 L CB 0.884 42.787 42.059 -0.261 0.000 1.168 164 L HN 0.502 nan 8.230 nan 0.000 0.434 165 K N 4.775 125.186 120.400 0.019 0.000 2.368 165 K HA 0.374 4.694 4.320 0.000 0.000 0.282 165 K C -0.946 175.646 176.600 -0.014 0.000 1.035 165 K CA 0.140 56.446 56.287 0.031 0.000 0.973 165 K CB 0.476 32.993 32.500 0.029 0.000 0.957 165 K HN 0.440 nan 8.250 nan 0.000 0.474 166 L N 3.984 125.213 121.223 0.010 0.000 2.352 166 L HA 0.324 4.664 4.340 0.000 0.000 0.269 166 L C 1.427 178.289 176.870 -0.013 0.000 1.034 166 L CA -0.775 54.058 54.840 -0.012 0.000 0.806 166 L CB 1.442 43.509 42.059 0.013 0.000 1.244 166 L HN 0.782 nan 8.230 nan 0.000 0.447 167 E N 2.048 122.232 120.200 -0.026 0.000 2.049 167 E HA -0.183 4.168 4.350 0.000 0.000 0.198 167 E C 1.497 178.090 176.600 -0.012 0.000 1.007 167 E CA 1.516 57.902 56.400 -0.023 0.000 0.809 167 E CB -0.124 29.557 29.700 -0.031 0.000 0.749 167 E HN 0.906 nan 8.360 nan 0.000 0.450 168 G N 0.593 109.389 108.800 -0.007 0.000 3.295 168 G HA2 0.327 4.287 3.960 0.000 0.000 0.231 168 G HA3 0.327 4.287 3.960 0.000 0.000 0.231 168 G C 0.443 175.347 174.900 0.006 0.000 1.277 168 G CA 0.213 45.312 45.100 -0.001 0.000 1.013 168 G HN 0.456 nan 8.290 nan 0.000 0.509 169 G N -1.420 107.384 108.800 0.007 0.000 2.814 169 G HA2 0.485 4.445 3.960 0.000 0.000 0.677 169 G HA3 0.485 4.445 3.960 0.000 0.000 0.677 169 G C 0.424 175.339 174.900 0.024 0.000 1.429 169 G CA -0.020 45.088 45.100 0.012 0.000 0.868 169 G HN 2.303 nan 8.290 nan 0.000 0.553 170 G N -0.106 108.712 108.800 0.030 0.000 2.619 170 G HA2 0.347 4.307 3.960 0.000 0.000 0.686 170 G HA3 0.347 4.307 3.960 0.000 0.000 0.686 170 G C -0.737 174.210 174.900 0.078 0.000 1.256 170 G CA 0.238 45.367 45.100 0.049 0.000 0.826 170 G HN 1.594 nan 8.290 nan 0.000 0.619 171 N N -0.423 118.346 118.700 0.115 0.000 2.265 171 N HA 0.576 5.316 4.740 0.000 0.000 0.300 171 N C -1.234 174.441 175.510 0.275 0.000 1.148 171 N CA -0.649 52.518 53.050 0.195 0.000 0.772 171 N CB 2.145 40.751 38.487 0.198 0.000 1.434 171 N HN 0.726 nan 8.380 nan 0.000 0.481 172 H N 0.188 119.379 119.070 0.203 0.000 2.727 172 H HA 0.211 4.767 4.556 0.000 0.000 0.330 172 H C -0.650 174.797 175.328 0.197 0.000 0.986 172 H CA -0.608 55.555 56.048 0.192 0.000 1.251 172 H CB 0.988 30.847 29.762 0.161 0.000 1.493 172 H HN 0.275 nan 8.280 nan 0.000 0.515 173 K N 4.276 124.629 120.400 -0.078 0.000 2.298 173 K HA 0.367 4.687 4.320 0.000 0.000 0.280 173 K C -1.214 175.259 176.600 -0.212 0.000 1.032 173 K CA -0.338 55.787 56.287 -0.270 0.000 0.958 173 K CB 0.415 32.756 32.500 -0.265 0.000 0.978 173 K HN 0.587 nan 8.250 nan 0.000 0.472 174 C N 4.306 123.429 119.300 -0.295 0.000 2.607 174 C HA 0.278 4.738 4.460 0.000 0.000 0.350 174 C C -1.201 173.581 174.990 -0.348 0.000 1.101 174 C CA -0.686 58.132 59.018 -0.332 0.000 1.282 174 C CB 1.346 28.862 27.740 -0.373 0.000 1.825 174 C HN 0.955 nan 8.230 nan 0.000 0.460 175 Q N 3.656 123.316 119.800 -0.233 0.000 2.274 175 Q HA 0.650 4.990 4.340 0.000 0.000 0.256 175 Q C -1.438 174.597 176.000 0.057 0.000 0.927 175 Q CA 0.037 55.753 55.803 -0.145 0.000 0.939 175 Q CB 0.533 29.200 28.738 -0.117 0.000 1.201 175 Q HN 0.609 nan 8.270 nan 0.000 0.426 176 F N 2.867 122.638 119.950 -0.298 0.000 2.436 176 F HA 0.508 5.035 4.527 0.000 0.000 0.340 176 F C -0.170 175.509 175.800 -0.203 0.000 1.113 176 F CA -0.904 56.922 58.000 -0.290 0.000 1.022 176 F CB 1.605 40.391 39.000 -0.356 0.000 1.128 176 F HN 0.399 nan 8.300 nan 0.000 0.466 177 K N 2.500 122.882 120.400 -0.030 0.000 2.535 177 K HA 0.584 4.904 4.320 0.000 0.000 0.253 177 K C -0.990 175.544 176.600 -0.111 0.000 0.953 177 K CA -0.549 55.702 56.287 -0.061 0.000 0.863 177 K CB 2.091 34.552 32.500 -0.065 0.000 1.111 177 K HN 0.540 nan 8.250 nan 0.000 0.431 178 T N 0.975 115.445 114.554 -0.140 0.000 2.893 178 T HA 0.405 4.756 4.350 0.000 0.000 0.291 178 T C -0.502 173.987 174.700 -0.351 0.000 1.028 178 T CA -0.673 61.253 62.100 -0.290 0.000 0.995 178 T CB 1.859 70.423 68.868 -0.507 0.000 1.051 178 T HN 0.291 nan 8.240 nan 0.000 0.470 179 T N 2.670 117.013 114.554 -0.352 0.000 2.812 179 T HA 0.515 4.865 4.350 0.000 0.000 0.282 179 T C -1.264 173.279 174.700 -0.261 0.000 0.990 179 T CA -0.506 61.458 62.100 -0.226 0.000 0.960 179 T CB 0.339 69.157 68.868 -0.083 0.000 0.948 179 T HN 0.426 nan 8.240 nan 0.000 0.438 180 Y N 2.204 122.587 120.300 0.138 0.000 2.331 180 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 180 Y C 0.613 176.647 175.900 0.222 0.000 0.992 180 Y CA -0.983 57.275 58.100 0.264 0.000 1.121 180 Y CB 1.240 39.924 38.460 0.373 0.000 1.184 180 Y HN 0.333 nan 8.280 nan 0.000 0.469 181 K N 2.560 123.203 120.400 0.405 0.000 2.502 181 K HA 0.725 5.045 4.320 0.000 0.000 0.254 181 K C -0.693 176.079 176.600 0.288 0.000 0.947 181 K CA -0.814 55.665 56.287 0.321 0.000 0.834 181 K CB 1.977 34.583 32.500 0.176 0.000 1.112 181 K HN 0.731 nan 8.250 nan 0.000 0.427 182 A N 1.819 124.795 122.820 0.260 0.000 2.407 182 A HA 0.391 4.711 4.320 0.000 0.000 0.248 182 A C 1.277 178.842 177.584 -0.031 0.000 1.082 182 A CA 0.214 52.226 52.037 -0.042 0.000 0.785 182 A CB 0.455 19.235 19.000 -0.365 0.000 1.020 182 A HN 0.922 nan 8.150 nan 0.000 0.489 183 A N 1.504 124.268 122.820 -0.093 0.000 2.019 183 A HA 0.060 4.380 4.320 0.000 0.000 0.219 183 A C 1.159 178.710 177.584 -0.055 0.000 1.164 183 A CA 1.949 53.950 52.037 -0.061 0.000 0.644 183 A CB -0.161 18.787 19.000 -0.087 0.000 0.805 183 A HN 0.785 nan 8.150 nan 0.000 0.449 184 K N -0.598 119.751 120.400 -0.085 0.000 2.477 184 K HA 0.363 4.683 4.320 0.000 0.000 0.255 184 K C -0.685 175.869 176.600 -0.077 0.000 0.952 184 K CA -0.841 55.407 56.287 -0.066 0.000 0.826 184 K CB 1.332 33.793 32.500 -0.065 0.000 1.331 184 K HN 0.072 nan 8.250 nan 0.000 0.437 185 K N 4.296 124.669 120.400 -0.045 0.000 2.491 185 K HA 0.002 4.322 4.320 0.000 0.000 0.279 185 K C 0.021 176.579 176.600 -0.071 0.000 1.026 185 K CA -0.047 56.219 56.287 -0.036 0.000 1.070 185 K CB -0.060 32.431 32.500 -0.013 0.000 0.887 185 K HN 0.539 nan 8.250 nan 0.000 0.481 186 I N 2.571 123.083 120.570 -0.096 0.000 2.499 186 I HA 0.076 4.246 4.170 0.000 0.000 0.296 186 I C 0.860 176.943 176.117 -0.057 0.000 0.992 186 I CA -0.763 60.459 61.300 -0.130 0.000 1.297 186 I CB 1.007 38.850 38.000 -0.261 0.000 1.410 186 I HN 0.661 nan 8.210 nan 0.000 0.507 187 L N 3.035 124.227 121.223 -0.052 0.000 2.072 187 L HA 0.065 4.406 4.340 0.000 0.000 0.205 187 L C 0.905 177.767 176.870 -0.012 0.000 1.079 187 L CA 1.312 56.136 54.840 -0.025 0.000 0.752 187 L CB -0.510 41.535 42.059 -0.023 0.000 0.906 187 L HN 0.643 nan 8.230 nan 0.000 0.436 188 K N 0.872 121.261 120.400 -0.018 0.000 2.473 188 K HA 0.342 4.662 4.320 0.000 0.000 0.246 188 K C -0.670 175.940 176.600 0.017 0.000 1.011 188 K CA -0.415 55.870 56.287 -0.002 0.000 0.984 188 K CB 1.396 33.891 32.500 -0.008 0.000 1.250 188 K HN -0.059 nan 8.250 nan 0.000 0.454 189 M N 4.243 123.868 119.600 0.042 0.000 2.238 189 M HA 0.199 4.680 4.480 0.000 0.000 0.347 189 M C -1.858 174.471 176.300 0.049 0.000 1.173 189 M CA -2.116 53.230 55.300 0.077 0.000 1.147 189 M CB -0.219 32.422 32.600 0.067 0.000 1.547 189 M HN 0.395 nan 8.290 nan 0.000 0.455 190 P HA 0.374 nan 4.420 nan 0.000 0.281 190 P C -0.200 177.149 177.300 0.082 0.000 1.264 190 P CA -0.383 62.748 63.100 0.051 0.000 0.824 190 P CB 0.871 32.609 31.700 0.064 0.000 1.092 191 G N 0.076 108.930 108.800 0.089 0.000 2.547 191 G HA2 0.281 4.242 3.960 0.000 0.000 0.291 191 G HA3 0.281 4.242 3.960 0.000 0.000 0.291 191 G C -0.187 174.831 174.900 0.198 0.000 1.211 191 G CA -0.440 44.720 45.100 0.100 0.000 0.950 191 G HN 0.549 nan 8.290 nan 0.000 0.504 192 S N 0.279 116.049 115.700 0.116 0.000 2.552 192 S HA 0.309 4.780 4.470 0.000 0.000 0.289 192 S C 0.153 174.851 174.600 0.164 0.000 1.304 192 S CA -0.033 58.207 58.200 0.066 0.000 1.063 192 S CB -0.245 62.948 63.200 -0.013 0.000 0.848 192 S HN 0.944 nan 8.310 nan 0.000 0.499 193 H N 1.463 120.486 119.070 -0.077 0.000 2.917 193 H HA 0.423 4.979 4.556 0.000 0.000 0.269 193 H C -1.975 173.249 175.328 -0.173 0.000 1.488 193 H CA -0.741 55.293 56.048 -0.025 0.000 1.173 193 H CB 0.032 29.803 29.762 0.015 0.000 1.868 193 H HN 0.576 nan 8.280 nan 0.000 0.600 194 Y N -0.527 119.651 120.300 -0.203 0.000 2.602 194 Y HA 0.664 5.214 4.550 0.000 0.000 0.342 194 Y C -0.009 175.622 175.900 -0.449 0.000 1.029 194 Y CA -1.032 56.848 58.100 -0.366 0.000 1.080 194 Y CB 2.200 40.410 38.460 -0.416 0.000 1.284 194 Y HN 0.449 nan 8.280 nan 0.000 0.485 195 I N 1.300 121.773 120.570 -0.162 0.000 2.500 195 I HA 0.289 4.459 4.170 0.000 0.000 0.286 195 I C -0.923 175.040 176.117 -0.257 0.000 1.063 195 I CA -0.495 60.648 61.300 -0.260 0.000 1.062 195 I CB 1.861 39.688 38.000 -0.289 0.000 1.223 195 I HN 0.461 nan 8.210 nan 0.000 0.435 196 S N 5.184 120.805 115.700 -0.132 0.000 2.499 196 S HA 0.500 4.970 4.470 0.000 0.000 0.279 196 S C -0.572 173.922 174.600 -0.177 0.000 1.219 196 S CA -0.513 57.684 58.200 -0.005 0.000 1.062 196 S CB 0.453 63.744 63.200 0.152 0.000 0.978 196 S HN 0.441 nan 8.310 nan 0.000 0.489 197 H N 1.775 120.875 119.070 0.050 0.000 2.679 197 H HA 0.529 5.086 4.556 0.000 0.000 0.367 197 H C -0.244 175.112 175.328 0.047 0.000 1.162 197 H CA -0.910 55.159 56.048 0.035 0.000 1.181 197 H CB 1.734 31.497 29.762 0.002 0.000 1.693 197 H HN 0.451 nan 8.280 nan 0.000 0.538 198 R N 2.346 122.960 120.500 0.190 0.000 2.625 198 R HA 0.220 4.560 4.340 0.000 0.000 0.286 198 R C -1.839 174.543 176.300 0.137 0.000 1.406 198 R CA -0.762 55.425 56.100 0.144 0.000 1.052 198 R CB 0.587 30.954 30.300 0.112 0.000 1.203 198 R HN 0.362 nan 8.270 nan 0.000 0.502 199 L N 5.887 127.200 121.223 0.151 0.000 2.272 199 L HA 0.561 4.901 4.340 0.000 0.000 0.289 199 L C -1.048 175.929 176.870 0.177 0.000 1.032 199 L CA -0.554 54.378 54.840 0.154 0.000 0.810 199 L CB 1.743 43.904 42.059 0.171 0.000 1.205 199 L HN 0.382 nan 8.230 nan 0.000 0.422 200 V N 3.391 123.382 119.914 0.129 0.000 2.789 200 V HA 0.804 4.925 4.120 0.000 0.000 0.311 200 V C -0.659 175.483 176.094 0.081 0.000 1.073 200 V CA -0.834 61.532 62.300 0.109 0.000 0.921 200 V CB 1.708 33.578 31.823 0.078 0.000 1.009 200 V HN 0.960 nan 8.190 nan 0.000 0.426 201 R N 2.121 122.661 120.500 0.068 0.000 2.854 201 R HA 0.770 5.110 4.340 0.000 0.000 0.271 201 R C -1.035 175.246 176.300 -0.032 0.000 0.996 201 R CA -0.987 55.123 56.100 0.017 0.000 0.961 201 R CB 2.460 32.792 30.300 0.053 0.000 1.182 201 R HN 0.800 nan 8.270 nan 0.000 0.479 202 K N 1.847 122.196 120.400 -0.085 0.000 2.616 202 K HA 0.252 4.573 4.320 0.000 0.000 0.241 202 K C -1.515 174.993 176.600 -0.154 0.000 0.961 202 K CA -0.383 55.849 56.287 -0.092 0.000 0.942 202 K CB 2.063 34.520 32.500 -0.072 0.000 1.153 202 K HN 0.726 nan 8.250 nan 0.000 0.452 203 T N 3.078 117.537 114.554 -0.158 0.000 2.824 203 T HA 0.313 4.663 4.350 0.000 0.000 0.280 203 T C -0.868 173.732 174.700 -0.166 0.000 0.995 203 T CA -0.585 61.387 62.100 -0.213 0.000 1.009 203 T CB 1.294 70.025 68.868 -0.227 0.000 0.955 203 T HN 0.491 nan 8.240 nan 0.000 0.452 204 E N 2.123 122.217 120.200 -0.178 0.000 2.580 204 E HA 0.467 4.817 4.350 0.000 0.000 0.248 204 E C 0.727 177.238 176.600 -0.148 0.000 1.018 204 E CA -0.598 55.720 56.400 -0.137 0.000 0.775 204 E CB 1.254 30.888 29.700 -0.111 0.000 1.378 204 E HN 0.941 nan 8.360 nan 0.000 0.401 205 G N 3.748 112.458 108.800 -0.151 0.000 2.561 205 G HA2 -0.390 3.570 3.960 0.000 0.000 0.289 205 G HA3 -0.390 3.570 3.960 0.000 0.000 0.289 205 G C 0.585 175.370 174.900 -0.191 0.000 1.169 205 G CA 0.372 45.379 45.100 -0.155 0.000 0.980 205 G HN 0.510 nan 8.290 nan 0.000 0.550 206 N N 1.132 119.733 118.700 -0.166 0.000 2.383 206 N HA 0.326 5.067 4.740 0.000 0.000 0.192 206 N C 0.334 175.741 175.510 -0.172 0.000 1.141 206 N CA 0.499 53.449 53.050 -0.168 0.000 0.851 206 N CB 0.087 38.504 38.487 -0.117 0.000 0.976 206 N HN 0.536 nan 8.380 nan 0.000 0.465 207 I N -0.107 120.342 120.570 -0.202 0.000 2.436 207 I HA 0.277 4.447 4.170 0.000 0.000 0.289 207 I C -0.419 175.501 176.117 -0.329 0.000 1.010 207 I CA -0.419 60.750 61.300 -0.219 0.000 1.098 207 I CB 2.063 39.978 38.000 -0.141 0.000 1.266 207 I HN -0.221 nan 8.210 nan 0.000 0.434 208 T N 4.784 119.063 114.554 -0.459 0.000 2.876 208 T HA 0.363 4.713 4.350 0.000 0.000 0.289 208 T C -0.711 173.768 174.700 -0.367 0.000 1.014 208 T CA -0.704 61.054 62.100 -0.569 0.000 0.986 208 T CB 1.904 70.001 68.868 -1.284 0.000 1.021 208 T HN 0.456 nan 8.240 nan 0.000 0.458 209 E N 2.265 122.314 120.200 -0.253 0.000 2.151 209 E HA 0.544 4.894 4.350 0.000 0.000 0.275 209 E C -0.833 175.691 176.600 -0.127 0.000 0.936 209 E CA -0.538 55.770 56.400 -0.153 0.000 0.777 209 E CB 1.498 31.137 29.700 -0.101 0.000 1.108 209 E HN 0.366 nan 8.360 nan 0.000 0.401 210 L N 2.670 123.835 121.223 -0.098 0.000 2.342 210 L HA 0.656 4.996 4.340 0.000 0.000 0.271 210 L C -0.778 176.053 176.870 -0.065 0.000 1.008 210 L CA -1.132 53.676 54.840 -0.053 0.000 0.818 210 L CB 1.976 44.020 42.059 -0.025 0.000 1.296 210 L HN 0.272 nan 8.230 nan 0.000 0.427 211 V N 1.597 121.488 119.914 -0.039 0.000 2.760 211 V HA 0.513 4.633 4.120 0.000 0.000 0.309 211 V C -0.773 175.295 176.094 -0.043 0.000 1.077 211 V CA -0.591 61.664 62.300 -0.074 0.000 0.910 211 V CB 2.374 34.195 31.823 -0.003 0.000 1.008 211 V HN 0.688 nan 8.190 nan 0.000 0.424 212 E N 2.446 122.580 120.200 -0.110 0.000 2.290 212 E HA 0.425 4.775 4.350 0.000 0.000 0.274 212 E C -2.035 174.564 176.600 -0.001 0.000 0.889 212 E CA -0.499 55.890 56.400 -0.018 0.000 0.760 212 E CB 2.424 32.119 29.700 -0.008 0.000 1.206 212 E HN 0.730 nan 8.360 nan 0.000 0.419 213 D N 1.920 122.375 120.400 0.091 0.000 2.593 213 D HA 0.566 5.206 4.640 0.000 0.000 0.251 213 D C -1.164 175.195 176.300 0.098 0.000 1.140 213 D CA -0.336 53.741 54.000 0.129 0.000 0.855 213 D CB 1.900 42.797 40.800 0.162 0.000 1.267 213 D HN 0.439 nan 8.370 nan 0.000 0.532 214 A N 1.771 124.633 122.820 0.071 0.000 2.422 214 A HA 0.696 5.016 4.320 0.000 0.000 0.302 214 A C -1.053 176.509 177.584 -0.036 0.000 1.041 214 A CA -0.603 51.415 52.037 -0.032 0.000 0.708 214 A CB 1.639 20.600 19.000 -0.066 0.000 1.257 214 A HN 0.288 nan 8.150 nan 0.000 0.414 215 V N 1.320 121.187 119.914 -0.078 0.000 2.638 215 V HA 0.716 4.836 4.120 0.000 0.000 0.306 215 V C 0.470 176.515 176.094 -0.080 0.000 1.052 215 V CA -0.393 61.881 62.300 -0.043 0.000 0.885 215 V CB 1.578 33.417 31.823 0.026 0.000 0.999 215 V HN 1.373 nan 8.190 nan 0.000 0.424 216 A N 3.812 126.483 122.820 -0.248 0.000 2.302 216 A HA 0.935 5.255 4.320 0.000 0.000 0.285 216 A C -0.316 177.199 177.584 -0.116 0.000 1.105 216 A CA 0.144 51.957 52.037 -0.374 0.000 0.816 216 A CB 0.400 18.721 19.000 -1.132 0.000 1.067 216 A HN 1.534 nan 8.150 nan 0.000 0.489 217 H N -1.872 117.176 119.070 -0.037 0.000 2.849 217 H HA 0.655 5.211 4.556 0.000 0.000 0.271 217 H C -0.124 175.270 175.328 0.111 0.000 1.461 217 H CA -0.314 55.735 56.048 0.003 0.000 1.146 217 H CB -0.256 29.492 29.762 -0.024 0.000 1.834 217 H HN 1.109 nan 8.280 nan 0.000 0.555 218 S N 0.000 115.865 115.700 0.275 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.337 58.200 0.229 0.000 1.107 218 S CB 0.000 63.342 63.200 0.237 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517