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 1dp5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDLGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.916 174.900 0.027 0.000 0.946 0 G CA 0.000 45.127 45.100 0.045 0.000 0.502 1 G N -1.192 107.635 108.800 0.046 0.000 3.407 1 G HA2 0.522 4.482 3.960 0.000 0.000 0.187 1 G HA3 0.522 4.482 3.960 0.000 0.000 0.187 1 G C -1.149 173.697 174.900 -0.090 0.000 1.262 1 G CA -0.348 44.770 45.100 0.029 0.000 0.808 1 G HN 0.644 nan 8.290 nan 0.000 0.687 2 H N 1.198 120.357 119.070 0.148 0.000 2.640 2 H HA 0.419 4.975 4.556 0.000 0.000 0.297 2 H C -0.863 174.557 175.328 0.154 0.000 1.073 2 H CA -0.652 55.480 56.048 0.140 0.000 1.305 2 H CB 0.906 30.758 29.762 0.150 0.000 1.404 2 H HN 0.145 nan 8.280 nan 0.000 0.459 3 D N 2.833 123.332 120.400 0.165 0.000 2.350 3 D HA 0.188 4.828 4.640 0.000 0.000 0.249 3 D C -0.190 176.187 176.300 0.130 0.000 1.119 3 D CA -0.177 53.892 54.000 0.116 0.000 0.886 3 D CB 1.783 42.623 40.800 0.067 0.000 1.195 3 D HN 0.183 nan 8.370 nan 0.000 0.437 4 V N 4.310 124.286 119.914 0.105 0.000 2.443 4 V HA 0.254 4.374 4.120 0.000 0.000 0.293 4 V C -2.276 173.846 176.094 0.048 0.000 1.021 4 V CA -1.777 60.582 62.300 0.097 0.000 0.848 4 V CB 1.978 33.903 31.823 0.170 0.000 0.998 4 V HN 0.360 nan 8.190 nan 0.000 0.424 5 P HA 0.225 nan 4.420 nan 0.000 0.266 5 P C -0.874 176.447 177.300 0.035 0.000 1.195 5 P CA 0.113 63.239 63.100 0.044 0.000 0.768 5 P CB 0.525 32.249 31.700 0.039 0.000 0.838 6 L N 2.211 123.458 121.223 0.040 0.000 2.341 6 L HA 0.407 4.747 4.340 0.000 0.000 0.278 6 L C 0.248 177.108 176.870 -0.015 0.000 1.005 6 L CA -0.505 54.361 54.840 0.043 0.000 0.818 6 L CB 1.995 44.130 42.059 0.126 0.000 1.259 6 L HN 0.218 nan 8.230 nan 0.000 0.418 7 T N 1.857 116.296 114.554 -0.191 0.000 2.767 7 T HA 0.206 4.556 4.350 0.000 0.000 0.288 7 T C -0.139 174.312 174.700 -0.415 0.000 0.963 7 T CA -0.342 61.547 62.100 -0.353 0.000 1.019 7 T CB 0.736 69.216 68.868 -0.647 0.000 0.923 7 T HN 0.373 nan 8.240 nan 0.000 0.468 8 N N 2.482 121.015 118.700 -0.279 0.000 2.425 8 N HA 0.186 4.926 4.740 0.000 0.000 0.268 8 N C -1.666 173.726 175.510 -0.197 0.000 0.991 8 N CA -0.605 52.178 53.050 -0.445 0.000 0.931 8 N CB 0.501 38.764 38.487 -0.373 0.000 1.130 8 N HN 0.555 nan 8.380 nan 0.000 0.493 9 Y N 5.664 125.773 120.300 -0.318 0.000 2.478 9 Y HA 0.362 4.912 4.550 0.000 0.000 0.329 9 Y C 0.047 175.885 175.900 -0.103 0.000 0.967 9 Y CA -0.859 57.181 58.100 -0.102 0.000 1.255 9 Y CB 0.191 38.701 38.460 0.084 0.000 1.103 9 Y HN 0.499 nan 8.280 nan 0.000 0.497 10 L N 4.122 125.149 121.223 -0.328 0.000 4.367 10 L HA -0.409 3.931 4.340 0.000 0.000 0.424 10 L C 0.657 177.418 176.870 -0.181 0.000 1.152 10 L CA 1.364 56.012 54.840 -0.320 0.000 0.974 10 L CB -2.277 39.466 42.059 -0.527 0.000 2.012 10 L HN 0.883 nan 8.230 nan 0.000 0.922 11 N N -3.776 114.812 118.700 -0.187 0.000 2.828 11 N HA -0.250 4.490 4.740 0.000 0.000 0.248 11 N C 1.103 176.607 175.510 -0.010 0.000 1.044 11 N CA 1.722 54.717 53.050 -0.092 0.000 0.851 11 N CB -1.109 37.382 38.487 0.006 0.000 1.136 11 N HN 0.742 nan 8.380 nan 0.000 0.572 12 A N -1.105 121.686 122.820 -0.048 0.000 2.140 12 A HA 0.337 4.657 4.320 0.000 0.000 0.209 12 A C 0.707 178.376 177.584 0.140 0.000 1.181 12 A CA 0.917 52.992 52.037 0.063 0.000 0.824 12 A CB 0.477 19.506 19.000 0.047 0.000 0.879 12 A HN 0.287 nan 8.150 nan 0.000 0.480 13 Q N -1.425 118.430 119.800 0.093 0.000 2.320 13 Q HA 0.555 4.895 4.340 0.000 0.000 0.272 13 Q C -2.304 173.733 176.000 0.063 0.000 1.023 13 Q CA -0.486 55.448 55.803 0.219 0.000 0.855 13 Q CB 1.569 30.519 28.738 0.353 0.000 1.367 13 Q HN 0.348 nan 8.270 nan 0.000 0.406 14 Y N 2.528 122.939 120.300 0.185 0.000 2.376 14 Y HA 0.585 5.135 4.550 0.000 0.000 0.340 14 Y C -0.828 175.180 175.900 0.180 0.000 0.965 14 Y CA -0.608 57.551 58.100 0.098 0.000 1.078 14 Y CB 1.368 39.866 38.460 0.064 0.000 1.193 14 Y HN 0.569 nan 8.280 nan 0.000 0.452 15 Y N -1.011 119.412 120.300 0.206 0.000 2.638 15 Y HA 0.894 5.444 4.550 0.000 0.000 0.339 15 Y C -0.710 175.262 175.900 0.119 0.000 1.084 15 Y CA -1.329 56.858 58.100 0.144 0.000 1.068 15 Y CB 1.827 40.363 38.460 0.126 0.000 1.294 15 Y HN 0.494 nan 8.280 nan 0.000 0.480 16 T N 0.041 114.776 114.554 0.300 0.000 2.864 16 T HA 0.361 4.711 4.350 0.000 0.000 0.299 16 T C -1.839 172.972 174.700 0.184 0.000 1.166 16 T CA -0.761 61.445 62.100 0.176 0.000 1.007 16 T CB 1.257 70.186 68.868 0.103 0.000 1.219 16 T HN 0.715 nan 8.240 nan 0.000 0.506 17 D N 2.372 122.845 120.400 0.123 0.000 2.210 17 D HA 0.558 5.198 4.640 0.000 0.000 0.249 17 D C 0.239 176.568 176.300 0.048 0.000 1.078 17 D CA -0.043 54.012 54.000 0.091 0.000 0.875 17 D CB 1.218 42.057 40.800 0.066 0.000 1.175 17 D HN 0.667 nan 8.370 nan 0.000 0.440 18 I N -2.309 118.289 120.570 0.048 0.000 3.264 18 I HA 0.706 4.876 4.170 0.000 0.000 0.315 18 I C -0.566 175.584 176.117 0.054 0.000 1.154 18 I CA -0.888 60.419 61.300 0.012 0.000 0.962 18 I CB 2.499 40.474 38.000 -0.042 0.000 1.265 18 I HN 0.296 nan 8.210 nan 0.000 0.463 19 T N 0.595 115.166 114.554 0.028 0.000 2.903 19 T HA 0.763 5.113 4.350 0.000 0.000 0.299 19 T C -1.236 173.484 174.700 0.033 0.000 1.093 19 T CA -0.692 61.452 62.100 0.073 0.000 1.002 19 T CB 1.929 70.812 68.868 0.025 0.000 1.127 19 T HN 0.521 nan 8.240 nan 0.000 0.488 20 L N 1.166 122.455 121.223 0.110 0.000 2.388 20 L HA 0.896 5.236 4.340 0.000 0.000 0.264 20 L C 0.865 177.832 176.870 0.163 0.000 0.998 20 L CA 0.834 55.662 54.840 -0.020 0.000 0.817 20 L CB 1.000 42.851 42.059 -0.346 0.000 1.338 20 L HN 1.545 nan 8.230 nan 0.000 0.414 21 G N 1.855 110.759 108.800 0.172 0.000 2.829 21 G HA2 -0.090 3.870 3.960 0.000 0.000 0.628 21 G HA3 -0.090 3.870 3.960 0.000 0.000 0.628 21 G C -0.634 174.357 174.900 0.151 0.000 1.412 21 G CA -0.437 44.811 45.100 0.247 0.000 0.864 21 G HN 0.660 nan 8.290 nan 0.000 0.544 22 T N 3.527 118.166 114.554 0.142 0.000 2.906 22 T HA 0.651 5.001 4.350 0.000 0.000 0.302 22 T C -2.086 172.661 174.700 0.078 0.000 1.002 22 T CA -0.456 61.700 62.100 0.092 0.000 0.988 22 T CB 2.491 71.409 68.868 0.083 0.000 0.972 22 T HN 0.704 nan 8.240 nan 0.000 0.447 23 P HA 0.245 nan 4.420 nan 0.000 0.272 23 P C -2.699 174.633 177.300 0.053 0.000 1.240 23 P CA -1.576 61.549 63.100 0.043 0.000 0.791 23 P CB -0.350 31.364 31.700 0.024 0.000 0.978 24 P HA 0.048 nan 4.420 nan 0.000 0.264 24 P C -0.583 176.730 177.300 0.022 0.000 1.193 24 P CA 0.599 63.723 63.100 0.041 0.000 0.763 24 P CB 0.413 32.125 31.700 0.019 0.000 0.810 25 Q N 2.581 122.416 119.800 0.059 0.000 2.307 25 Q HA 0.297 4.637 4.340 0.000 0.000 0.262 25 Q C -0.430 175.439 176.000 -0.218 0.000 0.961 25 Q CA -0.640 55.136 55.803 -0.045 0.000 0.882 25 Q CB 1.121 29.941 28.738 0.136 0.000 1.264 25 Q HN 0.419 nan 8.270 nan 0.000 0.446 26 N N 1.867 120.313 118.700 -0.423 0.000 2.529 26 N HA 0.495 5.235 4.740 0.000 0.000 0.278 26 N C -1.363 173.628 175.510 -0.865 0.000 1.146 26 N CA 0.250 53.047 53.050 -0.422 0.000 0.980 26 N CB 0.684 39.032 38.487 -0.231 0.000 1.124 26 N HN 0.305 nan 8.380 nan 0.000 0.458 27 F N -0.243 119.679 119.950 -0.048 0.000 2.619 27 F HA 0.415 4.942 4.527 0.000 0.000 0.308 27 F C -0.021 175.752 175.800 -0.045 0.000 1.097 27 F CA -1.009 56.954 58.000 -0.062 0.000 0.953 27 F CB 1.743 40.674 39.000 -0.115 0.000 1.287 27 F HN 0.032 nan 8.300 nan 0.000 0.446 28 K N 2.721 123.198 120.400 0.129 0.000 2.213 28 K HA 0.722 5.042 4.320 0.000 0.000 0.270 28 K C -0.984 175.660 176.600 0.073 0.000 1.002 28 K CA -0.748 55.596 56.287 0.095 0.000 0.868 28 K CB 2.013 34.479 32.500 -0.057 0.000 1.093 28 K HN 0.502 nan 8.250 nan 0.000 0.454 29 V N 0.144 120.112 119.914 0.089 0.000 3.040 29 V HA 0.540 4.660 4.120 0.000 0.000 0.312 29 V C -0.499 175.624 176.094 0.048 0.000 1.115 29 V CA -1.233 61.062 62.300 -0.009 0.000 0.998 29 V CB 1.766 33.509 31.823 -0.133 0.000 1.042 29 V HN 0.463 nan 8.190 nan 0.000 0.433 30 I N 3.372 123.890 120.570 -0.086 0.000 2.342 30 I HA 0.323 4.493 4.170 0.000 0.000 0.291 30 I C -0.240 175.856 176.117 -0.035 0.000 1.010 30 I CA -0.473 60.798 61.300 -0.048 0.000 1.308 30 I CB 1.156 39.010 38.000 -0.243 0.000 1.400 30 I HN 0.498 nan 8.210 nan 0.000 0.488 31 L N 6.406 127.675 121.223 0.077 0.000 2.342 31 L HA 0.164 4.504 4.340 0.000 0.000 0.285 31 L C 0.091 176.973 176.870 0.021 0.000 1.095 31 L CA 0.275 55.182 54.840 0.112 0.000 0.843 31 L CB -0.353 41.903 42.059 0.329 0.000 1.201 31 L HN 0.441 nan 8.230 nan 0.000 0.445 32 D N 1.041 121.416 120.400 -0.042 0.000 2.461 32 D HA 0.172 4.812 4.640 0.000 0.000 0.240 32 D C 1.107 177.383 176.300 -0.040 0.000 1.094 32 D CA -0.240 53.720 54.000 -0.066 0.000 0.868 32 D CB 1.105 41.885 40.800 -0.033 0.000 1.062 32 D HN 0.572 nan 8.370 nan 0.000 0.530 33 T N -0.006 114.470 114.554 -0.129 0.000 3.163 33 T HA 0.083 4.433 4.350 0.000 0.000 0.260 33 T C 1.601 176.436 174.700 0.226 0.000 1.156 33 T CA 0.313 62.426 62.100 0.021 0.000 1.072 33 T CB 0.091 68.802 68.868 -0.260 0.000 0.937 33 T HN 0.319 nan 8.240 nan 0.000 0.528 34 G N 0.858 109.755 108.800 0.161 0.000 3.042 34 G HA2 0.406 4.366 3.960 0.000 0.000 0.212 34 G HA3 0.406 4.366 3.960 0.000 0.000 0.212 34 G C 0.345 175.371 174.900 0.210 0.000 1.166 34 G CA 0.138 45.409 45.100 0.285 0.000 0.767 34 G HN 0.778 nan 8.290 nan 0.000 0.546 35 S N -2.072 113.716 115.700 0.145 0.000 2.625 35 S HA 0.614 5.084 4.470 0.000 0.000 0.271 35 S C -0.205 174.465 174.600 0.116 0.000 1.161 35 S CA -0.404 57.858 58.200 0.104 0.000 0.820 35 S CB 1.797 65.090 63.200 0.153 0.000 1.137 35 S HN -0.081 nan 8.310 nan 0.000 0.470 36 S N 0.389 116.153 115.700 0.107 0.000 2.846 36 S HA 0.404 4.874 4.470 0.000 0.000 0.249 36 S C -0.568 174.106 174.600 0.122 0.000 1.028 36 S CA -0.475 57.795 58.200 0.116 0.000 1.043 36 S CB -0.507 62.743 63.200 0.082 0.000 0.990 36 S HN 0.677 nan 8.310 nan 0.000 0.564 37 N N 1.197 119.995 118.700 0.163 0.000 2.335 37 N HA 0.640 5.380 4.740 0.000 0.000 0.304 37 N C -1.371 174.209 175.510 0.118 0.000 1.135 37 N CA -0.706 52.455 53.050 0.185 0.000 0.817 37 N CB 1.456 40.161 38.487 0.364 0.000 1.294 37 N HN 0.078 nan 8.380 nan 0.000 0.497 38 L N 2.857 124.109 121.223 0.048 0.000 2.309 38 L HA 0.704 5.044 4.340 0.000 0.000 0.282 38 L C -1.405 175.458 176.870 -0.012 0.000 1.036 38 L CA -0.510 54.291 54.840 -0.064 0.000 0.806 38 L CB 0.324 42.321 42.059 -0.104 0.000 1.220 38 L HN 0.652 nan 8.230 nan 0.000 0.429 39 W N 5.752 126.929 121.300 -0.204 0.000 3.296 39 W HA 0.705 5.365 4.660 0.000 0.000 0.314 39 W C -1.998 174.346 176.519 -0.292 0.000 1.238 39 W CA -0.915 56.265 57.345 -0.274 0.000 1.193 39 W CB 0.760 30.022 29.460 -0.330 0.000 1.383 39 W HN 0.645 nan 8.180 nan 0.000 0.545 40 V N -1.696 118.254 119.914 0.061 0.000 3.159 40 V HA 0.704 4.824 4.120 0.000 0.000 0.308 40 V C -2.952 173.222 176.094 0.133 0.000 1.190 40 V CA -3.053 59.151 62.300 -0.160 0.000 1.037 40 V CB 1.681 33.022 31.823 -0.804 0.000 1.060 40 V HN 0.325 nan 8.190 nan 0.000 0.437 41 P HA 0.267 nan 4.420 nan 0.000 0.271 41 P C -0.342 177.006 177.300 0.080 0.000 1.216 41 P CA 0.415 63.586 63.100 0.117 0.000 0.771 41 P CB 0.823 32.600 31.700 0.128 0.000 0.864 42 S N 2.055 117.760 115.700 0.009 0.000 2.586 42 S HA 0.104 4.574 4.470 0.000 0.000 0.274 42 S C 1.371 175.935 174.600 -0.059 0.000 1.281 42 S CA -0.563 57.630 58.200 -0.013 0.000 1.035 42 S CB -0.079 63.067 63.200 -0.090 0.000 0.962 42 S HN 0.465 nan 8.310 nan 0.000 0.512 43 N N 2.071 120.710 118.700 -0.103 0.000 2.309 43 N HA -0.079 4.661 4.740 0.000 0.000 0.182 43 N C 0.800 176.222 175.510 -0.146 0.000 1.018 43 N CA 0.939 53.904 53.050 -0.140 0.000 0.876 43 N CB 0.009 38.377 38.487 -0.199 0.000 0.972 43 N HN 0.715 nan 8.380 nan 0.000 0.434 44 E N 0.181 120.311 120.200 -0.116 0.000 2.502 44 E HA 0.003 4.353 4.350 0.000 0.000 0.194 44 E C 0.228 176.792 176.600 -0.059 0.000 1.062 44 E CA -0.273 56.090 56.400 -0.061 0.000 0.867 44 E CB 0.214 29.924 29.700 0.017 0.000 0.888 44 E HN 0.252 nan 8.360 nan 0.000 0.510 45 c N 0.322 118.855 118.600 -0.112 0.000 2.585 45 c HA 0.414 4.984 4.570 0.000 0.000 0.406 45 c C 1.644 175.624 174.090 -0.184 0.000 1.312 45 c CA -0.280 55.979 56.329 -0.116 0.000 1.924 45 c CB 0.006 42.445 42.510 -0.118 0.000 2.578 45 c HN 0.472 nan 8.230 nan 0.000 0.580 46 G N 4.404 113.169 108.800 -0.058 0.000 3.502 46 G HA2 0.271 4.231 3.960 0.000 0.000 0.267 46 G HA3 0.271 4.231 3.960 0.000 0.000 0.267 46 G C 0.314 175.307 174.900 0.154 0.000 1.090 46 G CA 0.039 45.168 45.100 0.049 0.000 0.795 46 G HN 0.726 nan 8.290 nan 0.000 0.535 47 S N 0.095 115.833 115.700 0.064 0.000 2.610 47 S HA 0.239 4.709 4.470 0.000 0.000 0.273 47 S C 1.218 175.958 174.600 0.234 0.000 1.274 47 S CA -0.697 57.579 58.200 0.126 0.000 1.023 47 S CB 1.963 65.204 63.200 0.068 0.000 0.962 47 S HN 0.124 nan 8.310 nan 0.000 0.523 48 L N 2.951 124.315 121.223 0.236 0.000 2.043 48 L HA -0.142 4.198 4.340 0.000 0.000 0.212 48 L C 2.338 179.321 176.870 0.188 0.000 1.075 48 L CA 2.359 57.350 54.840 0.252 0.000 0.752 48 L CB -1.092 41.029 42.059 0.103 0.000 0.891 48 L HN 0.855 nan 8.230 nan 0.000 0.432 49 A N -1.452 121.431 122.820 0.105 0.000 1.940 49 A HA -0.259 4.061 4.320 0.000 0.000 0.219 49 A C 2.381 180.096 177.584 0.219 0.000 1.176 49 A CA 1.927 54.040 52.037 0.126 0.000 0.631 49 A CB -1.497 17.567 19.000 0.106 0.000 0.814 49 A HN 0.653 nan 8.150 nan 0.000 0.446 50 c N -1.934 116.722 118.600 0.094 0.000 2.446 50 c HA -0.052 4.518 4.570 0.000 0.000 0.277 50 c C 2.393 176.451 174.090 -0.053 0.000 1.275 50 c CA 0.760 57.088 56.329 -0.002 0.000 1.727 50 c CB -1.771 40.645 42.510 -0.158 0.000 2.010 50 c HN 0.643 nan 8.230 nan 0.000 0.486 51 F N 0.441 120.417 119.950 0.044 0.000 2.216 51 F HA -0.096 4.431 4.527 0.000 0.000 0.300 51 F C 1.841 177.621 175.800 -0.034 0.000 1.085 51 F CA 0.932 58.936 58.000 0.007 0.000 1.326 51 F CB -0.356 38.642 39.000 -0.004 0.000 1.027 51 F HN 0.097 nan 8.300 nan 0.000 0.497 52 L N -1.141 120.140 121.223 0.097 0.000 2.627 52 L HA 0.056 4.396 4.340 0.000 0.000 0.233 52 L C -0.273 176.296 176.870 -0.502 0.000 1.144 52 L CA 0.772 55.515 54.840 -0.161 0.000 0.892 52 L CB -1.774 40.154 42.059 -0.220 0.000 1.039 52 L HN 0.068 nan 8.230 nan 0.000 0.442 53 H N -3.158 115.906 119.070 -0.011 0.000 2.949 53 H HA 0.492 5.048 4.556 0.000 0.000 0.356 53 H C 0.156 175.481 175.328 -0.004 0.000 1.212 53 H CA -0.797 55.234 56.048 -0.027 0.000 1.136 53 H CB 1.120 30.861 29.762 -0.034 0.000 1.869 53 H HN -0.228 nan 8.280 nan 0.000 0.556 54 S N 1.051 116.829 115.700 0.130 0.000 2.562 54 S HA 0.263 4.733 4.470 0.000 0.000 0.281 54 S C -0.336 174.407 174.600 0.238 0.000 1.333 54 S CA -0.291 57.941 58.200 0.053 0.000 1.052 54 S CB 0.244 63.357 63.200 -0.145 0.000 0.884 54 S HN 0.317 nan 8.310 nan 0.000 0.506 55 K N 1.227 121.747 120.400 0.199 0.000 2.328 55 K HA 0.382 4.702 4.320 0.000 0.000 0.246 55 K C -1.184 175.678 176.600 0.435 0.000 0.955 55 K CA -0.708 55.755 56.287 0.294 0.000 0.817 55 K CB 1.142 33.684 32.500 0.071 0.000 1.208 55 K HN 0.561 nan 8.250 nan 0.000 0.432 56 Y N 1.798 122.277 120.300 0.298 0.000 2.336 56 Y HA 0.218 4.768 4.550 0.000 0.000 0.335 56 Y C -0.675 175.247 175.900 0.036 0.000 1.046 56 Y CA -0.739 57.520 58.100 0.264 0.000 1.198 56 Y CB 0.807 39.314 38.460 0.079 0.000 1.182 56 Y HN 0.525 nan 8.280 nan 0.000 0.502 57 D N 5.458 125.547 120.400 -0.517 0.000 2.472 57 D HA 0.079 4.719 4.640 0.000 0.000 0.234 57 D C 0.945 176.705 176.300 -0.901 0.000 1.088 57 D CA -0.264 53.362 54.000 -0.624 0.000 0.882 57 D CB 0.019 40.637 40.800 -0.304 0.000 1.037 57 D HN 0.884 nan 8.370 nan 0.000 0.520 58 H N 1.604 120.012 119.070 -1.102 0.000 2.521 58 H HA 0.023 4.579 4.556 0.000 0.000 0.286 58 H C 0.443 175.434 175.328 -0.562 0.000 1.034 58 H CA 0.541 55.966 56.048 -1.038 0.000 1.278 58 H CB 0.394 29.238 29.762 -1.530 0.000 1.386 58 H HN 0.414 nan 8.280 nan 0.000 0.567 59 E N 1.108 121.179 120.200 -0.216 0.000 2.274 59 E HA 0.031 4.381 4.350 0.000 0.000 0.194 59 E C 2.005 178.580 176.600 -0.042 0.000 0.996 59 E CA 0.576 56.953 56.400 -0.039 0.000 0.840 59 E CB 0.171 29.843 29.700 -0.046 0.000 0.772 59 E HN 0.603 nan 8.360 nan 0.000 0.491 60 A N 0.833 123.594 122.820 -0.098 0.000 2.251 60 A HA 0.084 4.404 4.320 0.000 0.000 0.209 60 A C 0.943 178.531 177.584 0.007 0.000 1.187 60 A CA -0.059 51.951 52.037 -0.045 0.000 0.823 60 A CB 0.380 19.340 19.000 -0.067 0.000 0.846 60 A HN 0.053 nan 8.150 nan 0.000 0.486 61 S N -0.075 115.646 115.700 0.036 0.000 2.456 61 S HA 0.358 4.828 4.470 0.000 0.000 0.316 61 S C 1.221 175.923 174.600 0.171 0.000 1.089 61 S CA 0.094 58.371 58.200 0.130 0.000 1.101 61 S CB 1.062 64.402 63.200 0.233 0.000 0.995 61 S HN 0.573 nan 8.310 nan 0.000 0.468 62 S N 3.305 119.085 115.700 0.133 0.000 2.481 62 S HA -0.066 4.404 4.470 0.000 0.000 0.231 62 S C 1.413 176.095 174.600 0.136 0.000 0.996 62 S CA 0.906 59.178 58.200 0.120 0.000 0.942 62 S CB -0.408 62.840 63.200 0.079 0.000 0.768 62 S HN 0.813 nan 8.310 nan 0.000 0.520 63 S N -0.326 115.473 115.700 0.164 0.000 2.556 63 S HA 0.222 4.692 4.470 0.000 0.000 0.216 63 S C 0.195 174.921 174.600 0.210 0.000 0.970 63 S CA -0.755 57.535 58.200 0.150 0.000 0.912 63 S CB -0.805 62.471 63.200 0.126 0.000 0.790 63 S HN 0.604 nan 8.310 nan 0.000 0.504 64 Y N 3.133 123.522 120.300 0.148 0.000 2.511 64 Y HA 0.468 5.018 4.550 0.000 0.000 0.332 64 Y C 0.025 175.974 175.900 0.080 0.000 1.177 64 Y CA -0.217 57.990 58.100 0.177 0.000 1.422 64 Y CB 0.481 39.077 38.460 0.226 0.000 1.271 64 Y HN -0.118 nan 8.280 nan 0.000 0.550 65 K N 4.963 125.023 120.400 -0.567 0.000 2.397 65 K HA 0.653 4.973 4.320 0.000 0.000 0.253 65 K C -1.066 174.930 176.600 -1.006 0.000 0.932 65 K CA -0.570 55.332 56.287 -0.642 0.000 0.795 65 K CB 1.690 34.028 32.500 -0.270 0.000 1.159 65 K HN 0.871 nan 8.250 nan 0.000 0.424 66 A N 2.545 124.831 122.820 -0.891 0.000 2.332 66 A HA 0.309 4.629 4.320 0.000 0.000 0.258 66 A C 0.668 178.096 177.584 -0.259 0.000 1.087 66 A CA 0.022 51.726 52.037 -0.555 0.000 0.802 66 A CB 0.412 19.230 19.000 -0.304 0.000 1.042 66 A HN 0.918 nan 8.150 nan 0.000 0.489 67 N N -0.874 117.751 118.700 -0.124 0.000 2.801 67 N HA 0.132 4.872 4.740 0.000 0.000 0.280 67 N C 1.076 176.560 175.510 -0.043 0.000 0.835 67 N CA 1.436 54.439 53.050 -0.078 0.000 1.145 67 N CB 0.091 38.538 38.487 -0.068 0.000 1.516 67 N HN 1.518 nan 8.380 nan 0.000 1.122 68 G N 0.686 109.499 108.800 0.022 0.000 2.205 68 G HA2 -0.234 3.726 3.960 0.000 0.000 0.261 68 G HA3 -0.234 3.726 3.960 0.000 0.000 0.261 68 G C -0.016 174.900 174.900 0.026 0.000 0.980 68 G CA 0.867 45.933 45.100 -0.056 0.000 0.632 68 G HN 0.488 nan 8.290 nan 0.000 0.533 69 T N 2.191 116.780 114.554 0.058 0.000 2.871 69 T HA 0.339 4.689 4.350 0.000 0.000 0.296 69 T C 0.599 175.380 174.700 0.136 0.000 0.998 69 T CA 0.312 62.451 62.100 0.065 0.000 1.162 69 T CB 0.758 69.653 68.868 0.046 0.000 0.947 69 T HN 0.440 nan 8.240 nan 0.000 0.536 70 E N 1.737 122.003 120.200 0.110 0.000 2.452 70 E HA 0.172 4.522 4.350 0.000 0.000 0.261 70 E C -0.675 176.033 176.600 0.180 0.000 0.987 70 E CA 0.225 56.710 56.400 0.142 0.000 0.926 70 E CB 0.433 30.176 29.700 0.071 0.000 0.934 70 E HN 0.487 nan 8.360 nan 0.000 0.452 71 F N 1.659 121.620 119.950 0.018 0.000 2.529 71 F HA 0.589 5.116 4.527 0.000 0.000 0.320 71 F C -1.123 174.648 175.800 -0.049 0.000 1.118 71 F CA -0.479 57.508 58.000 -0.022 0.000 0.915 71 F CB 1.440 40.417 39.000 -0.037 0.000 1.161 71 F HN 0.452 nan 8.300 nan 0.000 0.445 72 A N 6.635 129.068 122.820 -0.645 0.000 2.566 72 A HA 0.777 5.097 4.320 0.000 0.000 0.297 72 A C -1.952 175.260 177.584 -0.621 0.000 1.059 72 A CA -0.528 51.213 52.037 -0.492 0.000 0.691 72 A CB 1.135 20.007 19.000 -0.214 0.000 1.282 72 A HN 0.712 nan 8.150 nan 0.000 0.401 73 I N 1.976 122.258 120.570 -0.479 0.000 2.534 73 I HA 0.292 4.462 4.170 0.000 0.000 0.288 73 I C -0.835 175.038 176.117 -0.406 0.000 1.077 73 I CA -0.784 60.242 61.300 -0.457 0.000 1.051 73 I CB 2.298 40.034 38.000 -0.440 0.000 1.234 73 I HN 0.570 nan 8.210 nan 0.000 0.425 74 Q N 5.713 125.276 119.800 -0.395 0.000 2.294 74 Q HA 0.423 4.763 4.340 0.000 0.000 0.257 74 Q C -1.275 174.482 176.000 -0.405 0.000 0.955 74 Q CA -0.053 55.584 55.803 -0.277 0.000 0.936 74 Q CB 1.368 30.010 28.738 -0.160 0.000 1.188 74 Q HN 0.419 nan 8.270 nan 0.000 0.420 75 Y N -1.119 119.194 120.300 0.022 0.000 2.567 75 Y HA 0.377 4.927 4.550 0.000 0.000 0.333 75 Y C 1.630 177.542 175.900 0.020 0.000 1.106 75 Y CA -0.665 57.454 58.100 0.031 0.000 1.157 75 Y CB 1.316 39.793 38.460 0.029 0.000 1.277 75 Y HN 0.716 nan 8.280 nan 0.000 0.490 76 G N -0.448 108.462 108.800 0.182 0.000 2.450 76 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 76 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 76 G C 1.213 176.165 174.900 0.087 0.000 1.130 76 G CA 1.614 46.776 45.100 0.104 0.000 0.760 76 G HN 0.618 nan 8.290 nan 0.000 0.557 77 T N -0.363 114.252 114.554 0.101 0.000 3.069 77 T HA 0.499 4.849 4.350 0.000 0.000 0.252 77 T C 0.583 175.330 174.700 0.079 0.000 1.053 77 T CA 0.897 63.041 62.100 0.074 0.000 0.964 77 T CB 0.208 69.108 68.868 0.053 0.000 1.005 77 T HN 0.688 nan 8.240 nan 0.000 0.532 78 G N 0.468 109.334 108.800 0.110 0.000 2.321 78 G HA2 0.407 4.367 3.960 0.000 0.000 0.298 78 G HA3 0.407 4.367 3.960 0.000 0.000 0.298 78 G C -1.318 173.672 174.900 0.151 0.000 1.385 78 G CA -0.360 44.803 45.100 0.105 0.000 0.856 78 G HN 0.263 nan 8.290 nan 0.000 0.584 79 S N -0.599 115.168 115.700 0.112 0.000 2.532 79 S HA 0.760 5.231 4.470 0.000 0.000 0.301 79 S C -0.279 174.389 174.600 0.114 0.000 1.083 79 S CA -0.865 57.400 58.200 0.108 0.000 1.025 79 S CB 2.008 65.215 63.200 0.013 0.000 1.056 79 S HN 0.932 nan 8.310 nan 0.000 0.494 80 L N 2.400 123.703 121.223 0.133 0.000 2.278 80 L HA 0.490 4.830 4.340 0.000 0.000 0.287 80 L C -0.406 176.433 176.870 -0.052 0.000 1.072 80 L CA 0.089 54.938 54.840 0.014 0.000 0.819 80 L CB 0.502 42.573 42.059 0.019 0.000 1.176 80 L HN 0.883 nan 8.230 nan 0.000 0.435 81 E N 3.202 123.385 120.200 -0.028 0.000 2.369 81 E HA 0.794 5.144 4.350 0.000 0.000 0.270 81 E C -0.476 176.168 176.600 0.074 0.000 0.909 81 E CA -0.809 55.611 56.400 0.034 0.000 0.775 81 E CB 2.609 32.324 29.700 0.025 0.000 1.270 81 E HN 0.741 nan 8.360 nan 0.000 0.445 82 G N 0.548 109.443 108.800 0.160 0.000 2.356 82 G HA2 0.367 4.327 3.960 0.000 0.000 0.281 82 G HA3 0.367 4.327 3.960 0.000 0.000 0.281 82 G C -2.097 172.924 174.900 0.201 0.000 1.246 82 G CA -0.563 44.587 45.100 0.083 0.000 0.889 82 G HN 0.519 nan 8.290 nan 0.000 0.486 83 Y N -1.362 118.965 120.300 0.045 0.000 2.625 83 Y HA 0.805 5.355 4.550 0.000 0.000 0.338 83 Y C -0.452 175.400 175.900 -0.079 0.000 1.123 83 Y CA -1.843 56.274 58.100 0.028 0.000 1.046 83 Y CB 1.080 39.558 38.460 0.029 0.000 1.299 83 Y HN 0.498 nan 8.280 nan 0.000 0.464 84 I N 2.436 123.077 120.570 0.119 0.000 2.474 84 I HA 0.375 4.545 4.170 0.000 0.000 0.287 84 I C 0.019 176.087 176.117 -0.083 0.000 1.048 84 I CA 0.108 61.350 61.300 -0.098 0.000 1.383 84 I CB 0.950 38.917 38.000 -0.054 0.000 1.412 84 I HN 0.736 nan 8.210 nan 0.000 0.531 85 S N 4.875 120.310 115.700 -0.441 0.000 2.627 85 S HA 0.524 4.994 4.470 0.000 0.000 0.283 85 S C -0.731 173.499 174.600 -0.617 0.000 1.127 85 S CA -0.694 57.287 58.200 -0.365 0.000 0.863 85 S CB 2.945 66.011 63.200 -0.224 0.000 1.121 85 S HN 0.627 nan 8.310 nan 0.000 0.479 86 Q N 1.212 120.872 119.800 -0.233 0.000 2.323 86 Q HA 0.580 4.920 4.340 0.000 0.000 0.271 86 Q C -2.046 174.089 176.000 0.224 0.000 1.048 86 Q CA -0.460 55.320 55.803 -0.039 0.000 0.792 86 Q CB 1.637 30.332 28.738 -0.072 0.000 1.280 86 Q HN 0.671 nan 8.270 nan 0.000 0.441 87 D N 0.645 121.276 120.400 0.385 0.000 2.692 87 D HA 0.305 4.945 4.640 0.000 0.000 0.303 87 D C -1.281 175.116 176.300 0.162 0.000 1.278 87 D CA -0.237 53.961 54.000 0.330 0.000 0.852 87 D CB 2.413 43.491 40.800 0.462 0.000 1.375 87 D HN 0.477 nan 8.370 nan 0.000 0.453 88 T N 1.055 115.671 114.554 0.104 0.000 2.832 88 T HA 0.455 4.805 4.350 0.000 0.000 0.296 88 T C -0.115 174.565 174.700 -0.033 0.000 0.968 88 T CA -0.210 61.909 62.100 0.031 0.000 1.107 88 T CB 0.342 69.234 68.868 0.039 0.000 0.916 88 T HN 0.214 nan 8.240 nan 0.000 0.517 89 L N 3.211 124.390 121.223 -0.074 0.000 2.329 89 L HA 0.744 5.084 4.340 0.000 0.000 0.279 89 L C -0.549 176.255 176.870 -0.109 0.000 1.014 89 L CA 0.003 54.764 54.840 -0.132 0.000 0.814 89 L CB 1.971 43.922 42.059 -0.179 0.000 1.257 89 L HN 0.523 nan 8.230 nan 0.000 0.424 90 S N 5.736 121.375 115.700 -0.102 0.000 2.557 90 S HA 0.729 5.199 4.470 0.000 0.000 0.291 90 S C -1.039 173.501 174.600 -0.100 0.000 1.116 90 S CA -0.426 57.721 58.200 -0.088 0.000 0.992 90 S CB 1.386 64.559 63.200 -0.046 0.000 1.028 90 S HN 0.711 nan 8.310 nan 0.000 0.484 91 I N 2.372 122.868 120.570 -0.123 0.000 2.548 91 I HA 0.608 4.778 4.170 0.000 0.000 0.287 91 I C 0.392 176.467 176.117 -0.070 0.000 1.103 91 I CA 0.355 61.583 61.300 -0.121 0.000 1.049 91 I CB 0.613 38.471 38.000 -0.238 0.000 1.232 91 I HN 0.867 nan 8.210 nan 0.000 0.429 92 G N 6.464 115.261 108.800 -0.006 0.000 2.583 92 G HA2 -0.359 3.601 3.960 0.000 0.000 0.292 92 G HA3 -0.359 3.601 3.960 0.000 0.000 0.292 92 G C 0.268 175.192 174.900 0.039 0.000 1.203 92 G CA 0.683 45.809 45.100 0.044 0.000 0.987 92 G HN 1.033 nan 8.290 nan 0.000 0.554 93 D N 0.398 120.849 120.400 0.084 0.000 2.388 93 D HA 0.307 4.947 4.640 0.000 0.000 0.221 93 D C 0.745 177.071 176.300 0.043 0.000 1.133 93 D CA -0.221 53.829 54.000 0.084 0.000 0.831 93 D CB 0.038 40.919 40.800 0.135 0.000 0.962 93 D HN 0.294 nan 8.370 nan 0.000 0.502 94 L N 0.643 121.833 121.223 -0.055 0.000 2.357 94 L HA 0.451 4.791 4.340 0.000 0.000 0.273 94 L C 0.216 177.014 176.870 -0.119 0.000 1.080 94 L CA 0.056 54.791 54.840 -0.175 0.000 0.803 94 L CB 1.451 43.332 42.059 -0.297 0.000 1.174 94 L HN -0.104 nan 8.230 nan 0.000 0.443 95 T N 4.319 118.809 114.554 -0.108 0.000 2.890 95 T HA 0.566 4.916 4.350 0.000 0.000 0.295 95 T C -0.050 174.600 174.700 -0.083 0.000 0.993 95 T CA -0.187 61.867 62.100 -0.076 0.000 0.979 95 T CB 0.836 69.681 68.868 -0.039 0.000 0.967 95 T HN 0.270 nan 8.240 nan 0.000 0.441 96 I N 5.708 126.224 120.570 -0.089 0.000 2.371 96 I HA 0.314 4.484 4.170 0.000 0.000 0.282 96 I C -2.408 173.681 176.117 -0.047 0.000 1.031 96 I CA -2.459 58.793 61.300 -0.079 0.000 1.180 96 I CB 1.501 39.438 38.000 -0.104 0.000 1.336 96 I HN 0.271 nan 8.210 nan 0.000 0.467 97 P HA 0.109 nan 4.420 nan 0.000 0.272 97 P C -0.586 176.716 177.300 0.003 0.000 1.230 97 P CA -0.449 62.648 63.100 -0.005 0.000 0.788 97 P CB 0.359 32.056 31.700 -0.004 0.000 0.949 98 K N -1.385 119.028 120.400 0.021 0.000 3.156 98 K HA -0.256 4.064 4.320 0.000 0.000 0.266 98 K C -0.022 176.597 176.600 0.031 0.000 0.966 98 K CA 0.465 56.767 56.287 0.024 0.000 0.719 98 K CB -1.509 30.993 32.500 0.004 0.000 1.333 98 K HN 0.444 nan 8.250 nan 0.000 0.468 99 Q N 1.745 121.581 119.800 0.061 0.000 2.274 99 Q HA 0.137 4.478 4.340 0.000 0.000 0.256 99 Q C -0.646 175.451 176.000 0.161 0.000 0.927 99 Q CA -0.207 55.642 55.803 0.077 0.000 0.939 99 Q CB 0.961 29.723 28.738 0.040 0.000 1.201 99 Q HN 0.074 nan 8.270 nan 0.000 0.426 100 D N 3.743 124.193 120.400 0.082 0.000 2.302 100 D HA 0.417 5.057 4.640 0.000 0.000 0.248 100 D C -0.641 175.712 176.300 0.089 0.000 1.094 100 D CA 0.313 54.321 54.000 0.013 0.000 0.897 100 D CB 0.379 41.160 40.800 -0.032 0.000 1.200 100 D HN 0.486 nan 8.370 nan 0.000 0.429 101 F N -0.916 118.954 119.950 -0.132 0.000 2.741 101 F HA 0.709 5.236 4.527 0.000 0.000 0.313 101 F C -1.572 174.063 175.800 -0.275 0.000 1.153 101 F CA -1.472 56.403 58.000 -0.209 0.000 0.931 101 F CB 0.812 39.658 39.000 -0.258 0.000 1.335 101 F HN 0.257 nan 8.300 nan 0.000 0.460 102 A N 1.155 123.804 122.820 -0.285 0.000 2.305 102 A HA 0.639 4.959 4.320 0.000 0.000 0.322 102 A C -0.827 176.586 177.584 -0.285 0.000 1.187 102 A CA -0.570 51.135 52.037 -0.553 0.000 0.825 102 A CB 0.508 18.670 19.000 -1.396 0.000 1.164 102 A HN 0.818 nan 8.150 nan 0.000 0.498 103 E N 1.947 121.917 120.200 -0.385 0.000 2.133 103 E HA 0.613 4.963 4.350 0.000 0.000 0.274 103 E C -0.312 176.111 176.600 -0.295 0.000 0.930 103 E CA -0.749 55.522 56.400 -0.215 0.000 0.770 103 E CB 1.647 31.273 29.700 -0.122 0.000 1.104 103 E HN 0.599 nan 8.360 nan 0.000 0.403 104 A N 2.983 125.712 122.820 -0.152 0.000 2.354 104 A HA 0.246 4.566 4.320 0.000 0.000 0.281 104 A C 0.935 178.453 177.584 -0.110 0.000 1.174 104 A CA -0.389 51.551 52.037 -0.162 0.000 0.828 104 A CB 0.217 19.059 19.000 -0.263 0.000 1.099 104 A HN 0.787 nan 8.150 nan 0.000 0.516 105 T N -0.871 113.643 114.554 -0.068 0.000 3.086 105 T HA 0.334 4.684 4.350 0.000 0.000 0.250 105 T C 0.480 175.172 174.700 -0.014 0.000 1.074 105 T CA 0.513 62.603 62.100 -0.017 0.000 0.988 105 T CB -0.069 68.841 68.868 0.069 0.000 0.988 105 T HN 0.700 nan 8.240 nan 0.000 0.530 106 S N 0.369 116.049 115.700 -0.034 0.000 2.592 106 S HA 0.444 4.914 4.470 0.000 0.000 0.275 106 S C -2.034 172.539 174.600 -0.045 0.000 1.169 106 S CA -0.675 57.516 58.200 -0.016 0.000 0.958 106 S CB 1.450 64.659 63.200 0.014 0.000 1.095 106 S HN 0.420 nan 8.310 nan 0.000 0.471 107 E N 3.489 123.684 120.200 -0.008 0.000 2.256 107 E HA 0.396 4.746 4.350 0.000 0.000 0.268 107 E C -2.829 173.860 176.600 0.148 0.000 0.877 107 E CA -2.339 54.080 56.400 0.033 0.000 0.757 107 E CB 2.130 31.815 29.700 -0.025 0.000 1.183 107 E HN 0.304 nan 8.360 nan 0.000 0.418 108 P HA 0.016 nan 4.420 nan 0.000 0.271 108 P C 0.751 178.095 177.300 0.074 0.000 1.226 108 P CA 0.141 63.323 63.100 0.136 0.000 0.765 108 P CB 0.896 32.666 31.700 0.115 0.000 0.835 109 G N 2.916 111.731 108.800 0.025 0.000 2.433 109 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 109 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 109 G C 1.253 176.096 174.900 -0.095 0.000 1.186 109 G CA 0.377 45.448 45.100 -0.048 0.000 0.779 109 G HN 0.427 nan 8.290 nan 0.000 0.543 110 L N 0.747 121.958 121.223 -0.020 0.000 2.141 110 L HA -0.072 4.268 4.340 0.000 0.000 0.209 110 L C 3.154 179.975 176.870 -0.082 0.000 1.094 110 L CA 1.529 56.388 54.840 0.032 0.000 0.763 110 L CB -0.662 41.428 42.059 0.053 0.000 0.908 110 L HN 0.251 nan 8.230 nan 0.000 0.437 111 T N -0.938 113.456 114.554 -0.266 0.000 2.812 111 T HA -0.072 4.278 4.350 0.000 0.000 0.264 111 T C 1.228 175.444 174.700 -0.806 0.000 1.042 111 T CA 1.300 63.008 62.100 -0.652 0.000 1.140 111 T CB -0.115 68.093 68.868 -1.100 0.000 0.870 111 T HN 0.153 nan 8.240 nan 0.000 0.445 112 F N 0.171 120.089 119.950 -0.054 0.000 2.778 112 F HA 0.608 5.135 4.527 0.000 0.000 0.314 112 F C 2.280 177.937 175.800 -0.240 0.000 1.073 112 F CA -0.690 57.238 58.000 -0.120 0.000 1.218 112 F CB -0.763 38.208 39.000 -0.048 0.000 1.037 112 F HN 0.065 nan 8.300 nan 0.000 0.594 113 A N 0.500 123.219 122.820 -0.169 0.000 1.892 113 A HA -0.208 4.112 4.320 0.000 0.000 0.218 113 A C 1.608 178.909 177.584 -0.471 0.000 1.188 113 A CA 1.892 53.682 52.037 -0.411 0.000 0.631 113 A CB -1.333 17.143 19.000 -0.873 0.000 0.822 113 A HN 0.375 nan 8.150 nan 0.000 0.447 114 F N 0.128 120.127 119.950 0.082 0.000 2.693 114 F HA 0.325 4.852 4.527 0.000 0.000 0.303 114 F C 1.567 177.383 175.800 0.027 0.000 1.097 114 F CA -0.293 57.738 58.000 0.051 0.000 1.330 114 F CB -0.224 38.804 39.000 0.048 0.000 1.067 114 F HN 0.230 nan 8.300 nan 0.000 0.565 115 G N 0.510 109.321 108.800 0.018 0.000 2.539 115 G HA2 0.146 4.106 3.960 0.000 0.000 0.258 115 G HA3 0.146 4.106 3.960 0.000 0.000 0.258 115 G C 0.694 175.510 174.900 -0.140 0.000 1.202 115 G CA -0.462 44.560 45.100 -0.131 0.000 0.851 115 G HN 0.207 nan 8.290 nan 0.000 0.556 116 K N -0.015 120.315 120.400 -0.117 0.000 2.365 116 K HA 0.079 4.399 4.320 0.000 0.000 0.197 116 K C 0.416 176.833 176.600 -0.304 0.000 1.042 116 K CA 0.134 56.292 56.287 -0.216 0.000 0.987 116 K CB -0.003 32.289 32.500 -0.346 0.000 0.779 116 K HN 0.575 nan 8.250 nan 0.000 0.484 117 F N -0.167 119.647 119.950 -0.226 0.000 2.389 117 F HA 0.222 4.749 4.527 0.000 0.000 0.337 117 F C 0.670 176.338 175.800 -0.219 0.000 1.112 117 F CA -0.818 57.020 58.000 -0.271 0.000 1.192 117 F CB 0.627 39.507 39.000 -0.201 0.000 1.185 117 F HN -0.203 nan 8.300 nan 0.000 0.552 118 D N 1.270 121.614 120.400 -0.093 0.000 2.277 118 D HA 0.226 4.866 4.640 0.000 0.000 0.209 118 D C 0.865 176.990 176.300 -0.291 0.000 0.970 118 D CA 1.034 54.938 54.000 -0.160 0.000 0.874 118 D CB 0.615 41.495 40.800 0.134 0.000 0.982 118 D HN 0.786 nan 8.370 nan 0.000 0.504 119 G N -0.223 108.387 108.800 -0.316 0.000 2.682 119 G HA2 0.524 4.484 3.960 0.000 0.000 0.303 119 G HA3 0.524 4.484 3.960 0.000 0.000 0.303 119 G C -1.580 172.795 174.900 -0.876 0.000 1.341 119 G CA -0.518 43.974 45.100 -1.012 0.000 0.784 119 G HN -0.095 nan 8.290 nan 0.000 0.497 120 I N 0.511 120.277 120.570 -1.340 0.000 2.608 120 I HA 0.475 4.645 4.170 0.000 0.000 0.295 120 I C -1.230 174.594 176.117 -0.488 0.000 1.049 120 I CA -0.863 59.988 61.300 -0.748 0.000 1.063 120 I CB 1.750 39.415 38.000 -0.559 0.000 1.248 120 I HN 0.367 nan 8.210 nan 0.000 0.424 121 L N 5.438 126.500 121.223 -0.268 0.000 2.366 121 L HA 0.654 4.994 4.340 0.000 0.000 0.266 121 L C 0.062 176.883 176.870 -0.082 0.000 1.010 121 L CA -0.275 54.464 54.840 -0.170 0.000 0.879 121 L CB 0.637 42.600 42.059 -0.160 0.000 1.228 121 L HN 0.677 nan 8.230 nan 0.000 0.439 122 G N 4.469 113.255 108.800 -0.023 0.000 2.403 122 G HA2 0.447 4.407 3.960 0.000 0.000 0.259 122 G HA3 0.447 4.407 3.960 0.000 0.000 0.259 122 G C 0.220 175.158 174.900 0.063 0.000 1.244 122 G CA -0.401 44.723 45.100 0.041 0.000 0.849 122 G HN 0.699 nan 8.290 nan 0.000 0.532 123 L N 2.527 123.798 121.223 0.080 0.000 3.014 123 L HA 0.278 4.618 4.340 0.000 0.000 0.263 123 L C 1.589 178.746 176.870 0.479 0.000 1.207 123 L CA -0.345 54.558 54.840 0.104 0.000 1.017 123 L CB 0.312 42.209 42.059 -0.269 0.000 1.360 123 L HN 0.637 nan 8.230 nan 0.000 0.560 124 G N -1.213 107.824 108.800 0.394 0.000 2.563 124 G HA2 0.196 4.156 3.960 0.000 0.000 0.283 124 G HA3 0.196 4.156 3.960 0.000 0.000 0.283 124 G C -0.899 174.156 174.900 0.259 0.000 1.309 124 G CA -0.328 45.001 45.100 0.382 0.000 1.022 124 G HN -0.093 nan 8.290 nan 0.000 0.501 125 Y N 0.202 120.476 120.300 -0.044 0.000 2.578 125 Y HA 0.022 4.572 4.550 0.000 0.000 0.339 125 Y C 2.013 177.896 175.900 -0.029 0.000 1.231 125 Y CA 0.620 58.733 58.100 0.020 0.000 1.461 125 Y CB 0.926 39.287 38.460 -0.166 0.000 1.323 125 Y HN 0.644 nan 8.280 nan 0.000 0.590 126 D N -1.348 119.008 120.400 -0.074 0.000 2.350 126 D HA -0.159 4.481 4.640 0.000 0.000 0.216 126 D C 1.585 177.807 176.300 -0.130 0.000 0.968 126 D CA 1.255 55.064 54.000 -0.319 0.000 0.894 126 D CB -0.949 39.358 40.800 -0.821 0.000 0.909 126 D HN 0.672 nan 8.370 nan 0.000 0.520 127 T N -0.213 114.320 114.554 -0.035 0.000 2.833 127 T HA -0.160 4.190 4.350 0.000 0.000 0.269 127 T C 1.919 176.575 174.700 -0.073 0.000 1.054 127 T CA 1.171 63.239 62.100 -0.054 0.000 1.135 127 T CB -0.776 68.054 68.868 -0.064 0.000 0.869 127 T HN 0.546 nan 8.240 nan 0.000 0.466 128 I N -0.519 120.008 120.570 -0.072 0.000 3.914 128 I HA 0.438 4.608 4.170 0.000 0.000 0.333 128 I C 0.517 176.602 176.117 -0.053 0.000 1.449 128 I CA -0.782 60.462 61.300 -0.093 0.000 1.135 128 I CB 0.134 38.036 38.000 -0.164 0.000 1.073 128 I HN 0.017 nan 8.210 nan 0.000 0.401 129 S N 1.960 117.639 115.700 -0.035 0.000 2.481 129 S HA 0.330 4.800 4.470 0.000 0.000 0.276 129 S C 0.294 174.908 174.600 0.023 0.000 1.247 129 S CA -0.381 57.825 58.200 0.010 0.000 1.053 129 S CB 0.607 63.798 63.200 -0.015 0.000 0.925 129 S HN 0.225 nan 8.310 nan 0.000 0.491 130 V N 5.976 125.932 119.914 0.071 0.000 2.694 130 V HA 0.059 4.179 4.120 0.000 0.000 0.306 130 V C 0.742 176.893 176.094 0.096 0.000 1.054 130 V CA 0.527 62.849 62.300 0.037 0.000 1.161 130 V CB 0.099 31.894 31.823 -0.046 0.000 0.916 130 V HN 1.074 nan 8.190 nan 0.000 0.490 131 D N 1.947 122.368 120.400 0.035 0.000 3.077 131 D HA -0.224 4.416 4.640 0.000 0.000 0.217 131 D C 0.780 177.094 176.300 0.023 0.000 1.162 131 D CA 1.295 55.321 54.000 0.044 0.000 0.943 131 D CB -1.084 39.780 40.800 0.107 0.000 1.122 131 D HN 0.962 nan 8.370 nan 0.000 0.413 132 K N -1.576 118.827 120.400 0.006 0.000 3.035 132 K HA -0.226 4.094 4.320 0.000 0.000 0.262 132 K C -0.224 176.362 176.600 -0.023 0.000 1.024 132 K CA 0.640 56.912 56.287 -0.024 0.000 0.748 132 K CB -1.330 31.148 32.500 -0.036 0.000 1.247 132 K HN 0.228 nan 8.250 nan 0.000 0.482 133 V N 1.404 121.322 119.914 0.007 0.000 2.529 133 V HA -0.022 4.098 4.120 0.000 0.000 0.292 133 V C 1.159 177.236 176.094 -0.028 0.000 1.028 133 V CA -0.293 62.009 62.300 0.004 0.000 1.074 133 V CB 1.284 33.127 31.823 0.035 0.000 0.958 133 V HN 0.095 nan 8.190 nan 0.000 0.481 134 V N 9.017 128.909 119.914 -0.036 0.000 2.475 134 V HA 0.058 4.178 4.120 0.000 0.000 0.292 134 V C -1.785 174.308 176.094 -0.002 0.000 1.003 134 V CA -0.745 61.522 62.300 -0.055 0.000 1.120 134 V CB 0.356 32.171 31.823 -0.014 0.000 0.937 134 V HN 0.809 nan 8.190 nan 0.000 0.476 135 P HA 0.188 nan 4.420 nan 0.000 0.272 135 P C -2.005 175.396 177.300 0.169 0.000 1.230 135 P CA -1.399 61.772 63.100 0.119 0.000 0.788 135 P CB 0.166 31.991 31.700 0.207 0.000 0.949 136 P HA -0.223 nan 4.420 nan 0.000 0.215 136 P C 1.322 178.676 177.300 0.090 0.000 1.163 136 P CA 1.353 64.476 63.100 0.039 0.000 0.894 136 P CB -0.374 31.295 31.700 -0.051 0.000 0.791 137 F N -1.332 118.627 119.950 0.016 0.000 2.134 137 F HA -0.221 4.306 4.527 0.000 0.000 0.299 137 F C 2.106 177.950 175.800 0.074 0.000 1.097 137 F CA 1.474 59.495 58.000 0.035 0.000 1.264 137 F CB -1.074 37.980 39.000 0.090 0.000 1.001 137 F HN -0.111 nan 8.300 nan 0.000 0.479 138 Y N -0.057 120.246 120.300 0.006 0.000 2.224 138 Y HA -0.215 4.335 4.550 0.000 0.000 0.289 138 Y C 2.521 178.350 175.900 -0.118 0.000 1.146 138 Y CA 1.826 59.871 58.100 -0.091 0.000 1.182 138 Y CB -1.048 37.420 38.460 0.012 0.000 0.983 138 Y HN 0.135 nan 8.280 nan 0.000 0.524 139 N N 0.182 118.937 118.700 0.092 0.000 2.188 139 N HA -0.145 4.595 4.740 0.000 0.000 0.184 139 N C 1.844 177.324 175.510 -0.050 0.000 1.018 139 N CA 1.281 54.342 53.050 0.019 0.000 0.858 139 N CB -0.379 38.119 38.487 0.018 0.000 0.989 139 N HN 0.293 nan 8.380 nan 0.000 0.426 140 A N 0.555 123.313 122.820 -0.102 0.000 1.902 140 A HA -0.046 4.274 4.320 0.000 0.000 0.217 140 A C 2.355 179.843 177.584 -0.159 0.000 1.181 140 A CA 1.057 53.012 52.037 -0.138 0.000 0.623 140 A CB -0.693 18.212 19.000 -0.157 0.000 0.818 140 A HN 0.363 nan 8.150 nan 0.000 0.443 141 I N -0.853 119.564 120.570 -0.255 0.000 2.179 141 I HA -0.276 3.894 4.170 0.000 0.000 0.242 141 I C 2.744 178.792 176.117 -0.115 0.000 1.088 141 I CA 1.815 62.975 61.300 -0.234 0.000 1.357 141 I CB -0.327 37.451 38.000 -0.370 0.000 1.051 141 I HN 0.416 nan 8.210 nan 0.000 0.409 142 Q N 1.150 120.903 119.800 -0.078 0.000 2.234 142 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 142 Q C 1.725 177.707 176.000 -0.030 0.000 0.980 142 Q CA 1.629 57.414 55.803 -0.031 0.000 0.869 142 Q CB -0.101 28.636 28.738 -0.000 0.000 0.912 142 Q HN 0.515 nan 8.270 nan 0.000 0.436 143 Q N -0.054 119.722 119.800 -0.042 0.000 2.246 143 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 143 Q C -0.633 175.348 176.000 -0.031 0.000 0.883 143 Q CA 0.252 56.036 55.803 -0.032 0.000 0.952 143 Q CB 0.628 29.345 28.738 -0.035 0.000 1.078 143 Q HN 0.350 nan 8.270 nan 0.000 0.493 144 D N 0.274 120.653 120.400 -0.035 0.000 2.751 144 D HA -0.210 4.430 4.640 0.000 0.000 0.233 144 D C 0.349 176.641 176.300 -0.014 0.000 1.149 144 D CA 0.695 54.682 54.000 -0.022 0.000 0.682 144 D CB -1.086 39.709 40.800 -0.008 0.000 1.068 144 D HN 0.414 nan 8.370 nan 0.000 0.429 145 L N -1.175 120.027 121.223 -0.034 0.000 2.529 145 L HA 0.163 4.503 4.340 0.000 0.000 0.223 145 L C 1.110 177.985 176.870 0.009 0.000 1.113 145 L CA 0.455 55.276 54.840 -0.032 0.000 0.861 145 L CB 0.131 42.137 42.059 -0.089 0.000 1.012 145 L HN 0.021 nan 8.230 nan 0.000 0.461 146 L N -0.835 120.403 121.223 0.025 0.000 2.342 146 L HA 0.320 4.660 4.340 0.000 0.000 0.271 146 L C 0.443 177.377 176.870 0.106 0.000 1.008 146 L CA -0.711 54.195 54.840 0.110 0.000 0.818 146 L CB 1.883 44.002 42.059 0.100 0.000 1.296 146 L HN -0.138 nan 8.230 nan 0.000 0.427 147 D N 0.732 121.219 120.400 0.145 0.000 2.149 147 D HA -0.050 4.590 4.640 0.000 0.000 0.201 147 D C 0.121 176.475 176.300 0.090 0.000 0.972 147 D CA 1.278 55.339 54.000 0.102 0.000 0.835 147 D CB 0.474 41.332 40.800 0.097 0.000 0.966 147 D HN 0.613 nan 8.370 nan 0.000 0.476 148 E N -0.530 119.742 120.200 0.121 0.000 2.393 148 E HA 0.388 4.738 4.350 0.000 0.000 0.273 148 E C -0.743 175.950 176.600 0.155 0.000 0.918 148 E CA -0.832 55.637 56.400 0.114 0.000 0.773 148 E CB 1.647 31.417 29.700 0.117 0.000 1.275 148 E HN -0.248 nan 8.360 nan 0.000 0.451 149 K N 2.082 122.561 120.400 0.131 0.000 2.502 149 K HA 0.172 4.492 4.320 0.000 0.000 0.244 149 K C -0.266 176.565 176.600 0.385 0.000 1.249 149 K CA -0.081 56.315 56.287 0.182 0.000 1.193 149 K CB -0.270 32.269 32.500 0.064 0.000 1.674 149 K HN 0.450 nan 8.250 nan 0.000 0.302 150 R N 0.177 120.999 120.500 0.537 0.000 2.728 150 R HA 0.420 4.760 4.340 0.000 0.000 0.274 150 R C -1.414 175.016 176.300 0.216 0.000 1.032 150 R CA -0.969 55.290 56.100 0.266 0.000 0.866 150 R CB 0.764 31.110 30.300 0.075 0.000 1.263 150 R HN 0.088 nan 8.270 nan 0.000 0.475 151 F N -1.199 118.631 119.950 -0.199 0.000 2.643 151 F HA 0.969 5.496 4.527 0.000 0.000 0.314 151 F C -1.400 174.238 175.800 -0.270 0.000 1.096 151 F CA -0.935 56.841 58.000 -0.374 0.000 0.953 151 F CB 1.917 40.425 39.000 -0.820 0.000 1.345 151 F HN 0.911 nan 8.300 nan 0.000 0.468 152 A N 1.032 123.770 122.820 -0.136 0.000 2.587 152 A HA 0.838 5.158 4.320 0.000 0.000 0.293 152 A C -2.305 175.148 177.584 -0.219 0.000 1.087 152 A CA -0.644 51.289 52.037 -0.173 0.000 0.692 152 A CB 1.328 20.161 19.000 -0.277 0.000 1.291 152 A HN 0.667 nan 8.150 nan 0.000 0.407 153 F N 0.581 120.289 119.950 -0.403 0.000 2.520 153 F HA 0.581 5.108 4.527 0.000 0.000 0.322 153 F C -0.648 175.032 175.800 -0.201 0.000 1.103 153 F CA -0.317 57.535 58.000 -0.247 0.000 0.926 153 F CB 2.101 40.988 39.000 -0.187 0.000 1.154 153 F HN 0.593 nan 8.300 nan 0.000 0.453 154 Y N 4.567 124.961 120.300 0.156 0.000 2.350 154 Y HA 0.718 5.268 4.550 0.000 0.000 0.338 154 Y C -1.820 174.156 175.900 0.127 0.000 0.961 154 Y CA -1.551 56.727 58.100 0.298 0.000 1.100 154 Y CB 1.085 39.759 38.460 0.357 0.000 1.179 154 Y HN 0.467 nan 8.280 nan 0.000 0.454 155 L N 6.633 127.401 121.223 -0.757 0.000 2.313 155 L HA 0.609 4.949 4.340 0.000 0.000 0.283 155 L C 0.861 177.285 176.870 -0.743 0.000 1.013 155 L CA -1.058 53.372 54.840 -0.685 0.000 0.816 155 L CB 1.546 43.267 42.059 -0.564 0.000 1.236 155 L HN 0.935 nan 8.230 nan 0.000 0.419 156 G N 1.003 109.621 108.800 -0.303 0.000 2.667 156 G HA2 0.208 4.168 3.960 0.000 0.000 0.250 156 G HA3 0.208 4.168 3.960 0.000 0.000 0.250 156 G C -0.956 173.984 174.900 0.068 0.000 1.212 156 G CA 0.008 45.061 45.100 -0.079 0.000 0.874 156 G HN 0.641 nan 8.290 nan 0.000 0.561 157 D N -0.601 119.836 120.400 0.062 0.000 2.616 157 D HA 0.238 4.878 4.640 0.000 0.000 0.238 157 D C 0.370 176.694 176.300 0.039 0.000 1.354 157 D CA -0.513 53.523 54.000 0.061 0.000 0.970 157 D CB 0.835 41.664 40.800 0.049 0.000 1.369 157 D HN 0.412 nan 8.370 nan 0.000 0.585 158 T N 1.442 116.007 114.554 0.019 0.000 3.121 158 T HA 0.453 4.803 4.350 0.000 0.000 0.256 158 T C 0.244 174.949 174.700 0.008 0.000 0.942 158 T CA 0.482 62.585 62.100 0.004 0.000 1.158 158 T CB -0.990 67.865 68.868 -0.021 0.000 0.963 158 T HN 0.730 nan 8.240 nan 0.000 0.660 159 T N 0.028 114.612 114.554 0.050 0.000 0.548 159 T HA -0.125 4.225 4.350 0.000 0.000 0.774 159 T C 0.412 175.151 174.700 0.065 0.000 0.992 159 T CA -0.170 61.976 62.100 0.077 0.000 4.075 159 T CB -1.072 67.879 68.868 0.138 0.000 2.303 159 T HN 0.457 nan 8.240 nan 0.000 0.398 160 E N 1.730 121.970 120.200 0.066 0.000 2.130 160 E HA -0.113 4.237 4.350 0.000 0.000 0.196 160 E C 1.292 177.926 176.600 0.057 0.000 0.998 160 E CA 1.908 58.338 56.400 0.051 0.000 0.806 160 E CB -0.152 29.573 29.700 0.043 0.000 0.738 160 E HN 0.841 nan 8.360 nan 0.000 0.459 161 N N -2.714 116.036 118.700 0.085 0.000 3.204 161 N HA 0.169 4.909 4.740 0.000 0.000 0.285 161 N C 0.523 176.086 175.510 0.088 0.000 1.536 161 N CA -0.340 52.756 53.050 0.076 0.000 0.832 161 N CB 0.940 39.474 38.487 0.078 0.000 1.645 161 N HN -0.034 nan 8.380 nan 0.000 0.586 162 G N -1.558 107.281 108.800 0.066 0.000 2.744 162 G HA2 0.427 4.387 3.960 0.000 0.000 0.211 162 G HA3 0.427 4.387 3.960 0.000 0.000 0.211 162 G C 0.690 175.675 174.900 0.141 0.000 1.143 162 G CA 0.651 45.800 45.100 0.082 0.000 0.788 162 G HN 1.069 nan 8.290 nan 0.000 0.534 163 G N -1.014 107.855 108.800 0.115 0.000 2.316 163 G HA2 0.256 4.216 3.960 0.000 0.000 0.349 163 G HA3 0.256 4.216 3.960 0.000 0.000 0.349 163 G C -1.302 173.692 174.900 0.158 0.000 1.274 163 G CA -0.150 44.987 45.100 0.063 0.000 1.018 163 G HN 0.601 nan 8.290 nan 0.000 0.486 164 E N -0.945 119.345 120.200 0.149 0.000 2.381 164 E HA 0.592 4.942 4.350 0.000 0.000 0.286 164 E C -0.695 175.847 176.600 -0.096 0.000 0.960 164 E CA -0.328 56.124 56.400 0.086 0.000 0.793 164 E CB 1.600 31.412 29.700 0.187 0.000 1.225 164 E HN 1.698 nan 8.360 nan 0.000 0.420 165 A N 2.594 125.241 122.820 -0.288 0.000 2.330 165 A HA 0.710 5.030 4.320 0.000 0.000 0.327 165 A C -0.728 176.601 177.584 -0.426 0.000 1.155 165 A CA -0.468 51.140 52.037 -0.715 0.000 0.803 165 A CB 1.727 20.052 19.000 -1.125 0.000 1.208 165 A HN 0.443 nan 8.150 nan 0.000 0.477 166 T N 2.289 116.570 114.554 -0.454 0.000 2.809 166 T HA 0.567 4.917 4.350 0.000 0.000 0.284 166 T C -1.004 173.509 174.700 -0.313 0.000 0.992 166 T CA 0.087 62.073 62.100 -0.190 0.000 0.957 166 T CB 0.224 69.099 68.868 0.011 0.000 0.942 166 T HN 0.342 nan 8.240 nan 0.000 0.439 167 F N 1.536 121.573 119.950 0.145 0.000 2.427 167 F HA 0.574 5.101 4.527 0.000 0.000 0.346 167 F C 1.326 177.325 175.800 0.332 0.000 1.120 167 F CA -0.305 57.842 58.000 0.244 0.000 1.033 167 F CB 1.608 40.712 39.000 0.173 0.000 1.126 167 F HN 0.850 nan 8.300 nan 0.000 0.462 168 G N 1.559 110.662 108.800 0.505 0.000 2.132 168 G HA2 0.197 4.157 3.960 0.000 0.000 0.234 168 G HA3 0.197 4.157 3.960 0.000 0.000 0.234 168 G C 0.118 175.173 174.900 0.259 0.000 0.989 168 G CA -0.168 45.163 45.100 0.386 0.000 0.676 168 G HN 1.473 nan 8.290 nan 0.000 0.522 169 G N -1.018 107.913 108.800 0.219 0.000 2.325 169 G HA2 0.675 4.635 3.960 0.000 0.000 0.295 169 G HA3 0.675 4.635 3.960 0.000 0.000 0.295 169 G C -0.706 174.285 174.900 0.153 0.000 1.274 169 G CA -0.044 45.154 45.100 0.163 0.000 0.857 169 G HN 1.519 nan 8.290 nan 0.000 0.499 170 I N -3.039 117.636 120.570 0.175 0.000 3.239 170 I HA 0.824 4.994 4.170 0.000 0.000 0.314 170 I C -1.813 174.441 176.117 0.228 0.000 1.126 170 I CA -1.021 60.433 61.300 0.257 0.000 0.973 170 I CB 2.754 40.962 38.000 0.346 0.000 1.252 170 I HN 0.366 nan 8.210 nan 0.000 0.463 171 D N 2.127 122.695 120.400 0.280 0.000 2.461 171 D HA 0.201 4.841 4.640 0.000 0.000 0.240 171 D C 0.599 176.843 176.300 -0.093 0.000 1.094 171 D CA -0.213 53.828 54.000 0.068 0.000 0.868 171 D CB 1.337 42.162 40.800 0.042 0.000 1.062 171 D HN 0.513 nan 8.370 nan 0.000 0.530 172 E N 1.208 121.318 120.200 -0.150 0.000 2.267 172 E HA -0.142 4.208 4.350 0.000 0.000 0.197 172 E C 1.610 177.840 176.600 -0.616 0.000 0.998 172 E CA 0.695 56.811 56.400 -0.474 0.000 0.830 172 E CB 0.043 29.560 29.700 -0.306 0.000 0.751 172 E HN 0.514 nan 8.360 nan 0.000 0.491 173 S N 0.265 115.731 115.700 -0.391 0.000 2.522 173 S HA 0.020 4.490 4.470 0.000 0.000 0.227 173 S C 1.503 175.841 174.600 -0.437 0.000 0.986 173 S CA 0.334 58.316 58.200 -0.364 0.000 0.929 173 S CB 0.159 63.212 63.200 -0.245 0.000 0.769 173 S HN -0.040 nan 8.310 nan 0.000 0.529 174 K N 0.952 121.038 120.400 -0.523 0.000 2.374 174 K HA 0.344 4.664 4.320 0.000 0.000 0.196 174 K C -0.013 176.314 176.600 -0.456 0.000 1.023 174 K CA -0.047 55.876 56.287 -0.608 0.000 1.103 174 K CB -0.208 31.928 32.500 -0.607 0.000 0.848 174 K HN 0.727 nan 8.250 nan 0.000 0.528 175 F N -0.560 119.073 119.950 -0.529 0.000 2.715 175 F HA 0.569 5.096 4.527 0.000 0.000 0.318 175 F C -1.210 174.463 175.800 -0.213 0.000 1.141 175 F CA -1.500 56.301 58.000 -0.332 0.000 0.950 175 F CB 1.141 39.945 39.000 -0.327 0.000 1.374 175 F HN -0.232 nan 8.300 nan 0.000 0.477 176 K N 0.963 121.398 120.400 0.059 0.000 2.482 176 K HA 0.820 5.140 4.320 0.000 0.000 0.257 176 K C -0.181 176.502 176.600 0.140 0.000 0.969 176 K CA -0.659 55.608 56.287 -0.033 0.000 0.842 176 K CB 1.867 34.327 32.500 -0.066 0.000 1.359 176 K HN 1.929 nan 8.250 nan 0.000 0.441 177 G N 1.180 110.024 108.800 0.072 0.000 2.725 177 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 177 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 177 G C -1.307 173.684 174.900 0.153 0.000 1.357 177 G CA -0.186 44.971 45.100 0.096 0.000 0.866 177 G HN 0.738 nan 8.290 nan 0.000 0.548 178 D N -0.373 120.083 120.400 0.094 0.000 2.354 178 D HA 0.543 5.183 4.640 0.000 0.000 0.247 178 D C 0.800 177.086 176.300 -0.023 0.000 1.138 178 D CA -0.016 54.023 54.000 0.064 0.000 0.958 178 D CB 0.941 41.756 40.800 0.024 0.000 1.144 178 D HN 0.508 nan 8.370 nan 0.000 0.458 179 I N 0.756 121.235 120.570 -0.153 0.000 2.331 179 I HA 0.103 4.273 4.170 0.000 0.000 0.292 179 I C 0.365 176.154 176.117 -0.547 0.000 0.998 179 I CA -0.151 60.863 61.300 -0.475 0.000 1.267 179 I CB 1.149 38.698 38.000 -0.752 0.000 1.386 179 I HN -0.026 nan 8.210 nan 0.000 0.476 180 T N 5.225 119.479 114.554 -0.500 0.000 2.749 180 T HA 0.284 4.634 4.350 0.000 0.000 0.287 180 T C -0.704 173.683 174.700 -0.521 0.000 0.970 180 T CA -0.313 61.512 62.100 -0.458 0.000 0.980 180 T CB 0.281 68.935 68.868 -0.356 0.000 0.924 180 T HN 0.294 nan 8.240 nan 0.000 0.456 181 W N 3.292 124.494 121.300 -0.162 0.000 2.316 181 W HA 0.538 5.198 4.660 -0.000 0.000 0.321 181 W C -0.595 175.916 176.519 -0.013 0.000 1.203 181 W CA -1.041 56.253 57.345 -0.085 0.000 1.214 181 W CB 0.699 30.138 29.460 -0.035 0.000 1.169 181 W HN 0.176 nan 8.180 nan 0.000 0.561 182 L N 6.008 127.400 121.223 0.283 0.000 2.388 182 L HA 0.332 4.672 4.340 0.000 0.000 0.267 182 L C -2.130 174.866 176.870 0.210 0.000 0.995 182 L CA -2.937 52.044 54.840 0.235 0.000 0.864 182 L CB 0.484 42.621 42.059 0.131 0.000 1.216 182 L HN 0.133 nan 8.230 nan 0.000 0.430 183 P HA 0.011 nan 4.420 nan 0.000 0.265 183 P C 0.114 177.484 177.300 0.117 0.000 1.193 183 P CA -0.090 63.098 63.100 0.148 0.000 0.765 183 P CB 0.924 32.696 31.700 0.119 0.000 0.823 184 V N 5.215 125.194 119.914 0.109 0.000 2.493 184 V HA -0.056 4.064 4.120 0.000 0.000 0.292 184 V C 2.338 178.428 176.094 -0.007 0.000 1.016 184 V CA 0.445 62.776 62.300 0.053 0.000 1.097 184 V CB -0.168 31.662 31.823 0.011 0.000 0.947 184 V HN 0.651 nan 8.190 nan 0.000 0.479 185 R N 4.700 125.195 120.500 -0.008 0.000 2.075 185 R HA 0.043 4.383 4.340 0.000 0.000 0.232 185 R C 0.557 176.824 176.300 -0.055 0.000 1.126 185 R CA 1.105 57.200 56.100 -0.008 0.000 0.963 185 R CB 0.263 30.573 30.300 0.017 0.000 0.858 185 R HN 0.674 nan 8.270 nan 0.000 0.435 186 R N 0.157 120.595 120.500 -0.104 0.000 2.604 186 R HA 0.262 4.602 4.340 0.000 0.000 0.281 186 R C -1.286 174.819 176.300 -0.325 0.000 1.020 186 R CA -0.709 55.294 56.100 -0.161 0.000 0.899 186 R CB 2.158 32.401 30.300 -0.096 0.000 1.205 186 R HN -0.023 nan 8.270 nan 0.000 0.450 187 K N 1.914 122.022 120.400 -0.486 0.000 2.250 187 K HA 0.445 4.765 4.320 0.000 0.000 0.285 187 K C -0.150 176.082 176.600 -0.615 0.000 1.097 187 K CA -0.016 55.665 56.287 -1.009 0.000 0.913 187 K CB 1.328 33.173 32.500 -1.092 0.000 1.179 187 K HN 0.741 nan 8.250 nan 0.000 0.462 188 A N 2.930 125.482 122.820 -0.446 0.000 2.687 188 A HA 0.092 4.412 4.320 0.000 0.000 0.123 188 A C -0.845 176.659 177.584 -0.133 0.000 1.438 188 A CA -0.382 51.526 52.037 -0.216 0.000 2.199 188 A CB -0.231 18.626 19.000 -0.239 0.000 2.204 188 A HN 0.432 nan 8.150 nan 0.000 0.985 189 Y N -0.876 119.375 120.300 -0.081 0.000 2.289 189 Y HA 0.401 4.951 4.550 0.000 0.000 0.332 189 Y C -0.172 175.731 175.900 0.005 0.000 1.324 189 Y CA 0.134 58.234 58.100 0.001 0.000 1.478 189 Y CB 0.329 38.769 38.460 -0.033 0.000 1.378 189 Y HN 0.471 nan 8.280 nan 0.000 0.558 190 W N 2.027 123.516 121.300 0.316 0.000 1.864 190 W HA 0.269 4.929 4.660 0.000 0.000 0.425 190 W C -0.072 176.485 176.519 0.063 0.000 0.791 190 W CA -0.269 57.231 57.345 0.259 0.000 1.650 190 W CB -0.061 29.584 29.460 0.308 0.000 1.791 190 W HN 0.315 nan 8.180 nan 0.000 0.266 191 E N 2.245 122.526 120.200 0.135 0.000 2.197 191 E HA 0.373 4.723 4.350 0.000 0.000 0.281 191 E C -0.320 176.255 176.600 -0.042 0.000 0.995 191 E CA -0.480 55.919 56.400 -0.003 0.000 0.808 191 E CB 1.151 30.854 29.700 0.005 0.000 1.093 191 E HN 0.210 nan 8.360 nan 0.000 0.394 192 V N 1.022 120.849 119.914 -0.146 0.000 3.019 192 V HA 0.522 4.642 4.120 0.000 0.000 0.317 192 V C -0.435 175.652 176.094 -0.013 0.000 1.094 192 V CA -1.152 61.083 62.300 -0.108 0.000 1.000 192 V CB 1.546 33.207 31.823 -0.269 0.000 1.060 192 V HN 0.576 nan 8.190 nan 0.000 0.443 193 K N 2.191 122.658 120.400 0.111 0.000 2.378 193 K HA 0.289 4.609 4.320 0.000 0.000 0.288 193 K C -0.899 175.931 176.600 0.383 0.000 1.057 193 K CA -0.126 56.285 56.287 0.208 0.000 0.971 193 K CB 0.302 32.915 32.500 0.190 0.000 0.975 193 K HN 0.616 nan 8.250 nan 0.000 0.475 194 F N 4.387 124.469 119.950 0.220 0.000 2.451 194 F HA 0.131 4.659 4.527 0.000 0.000 0.356 194 F C 0.553 176.477 175.800 0.208 0.000 1.178 194 F CA -0.902 57.298 58.000 0.333 0.000 1.210 194 F CB -0.023 39.161 39.000 0.306 0.000 1.504 194 F HN 0.597 nan 8.300 nan 0.000 0.598 195 E N 2.548 122.987 120.200 0.399 0.000 2.385 195 E HA 0.238 4.588 4.350 0.000 0.000 0.194 195 E C 0.877 177.458 176.600 -0.031 0.000 1.013 195 E CA 0.298 56.779 56.400 0.135 0.000 0.866 195 E CB 0.395 30.194 29.700 0.166 0.000 0.832 195 E HN 0.654 nan 8.360 nan 0.000 0.500 196 G N 0.794 109.566 108.800 -0.048 0.000 2.667 196 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 196 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 196 G C -2.001 172.686 174.900 -0.355 0.000 1.467 196 G CA -0.697 44.195 45.100 -0.346 0.000 0.852 196 G HN 0.016 nan 8.290 nan 0.000 0.521 197 I N 0.357 120.495 120.570 -0.719 0.000 2.647 197 I HA 0.911 5.081 4.170 0.000 0.000 0.295 197 I C -0.023 175.780 176.117 -0.523 0.000 1.078 197 I CA -0.419 60.610 61.300 -0.451 0.000 1.048 197 I CB 2.346 40.109 38.000 -0.395 0.000 1.239 197 I HN 1.026 nan 8.210 nan 0.000 0.421 198 G N 6.226 114.894 108.800 -0.220 0.000 2.706 198 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 198 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 198 G C -2.533 172.332 174.900 -0.058 0.000 1.403 198 G CA -0.566 44.502 45.100 -0.053 0.000 0.954 198 G HN 0.600 nan 8.290 nan 0.000 0.500 199 L N 2.227 123.424 121.223 -0.043 0.000 2.372 199 L HA 0.715 5.055 4.340 0.000 0.000 0.274 199 L C 1.002 177.879 176.870 0.012 0.000 0.988 199 L CA 1.170 55.987 54.840 -0.038 0.000 0.833 199 L CB 0.853 42.861 42.059 -0.086 0.000 1.236 199 L HN 1.759 nan 8.230 nan 0.000 0.410 200 G N 4.434 113.260 108.800 0.044 0.000 2.602 200 G HA2 -0.372 3.588 3.960 0.000 0.000 0.310 200 G HA3 -0.372 3.588 3.960 0.000 0.000 0.310 200 G C 0.510 175.435 174.900 0.043 0.000 1.183 200 G CA 0.597 45.726 45.100 0.049 0.000 0.979 200 G HN 0.566 nan 8.290 nan 0.000 0.545 201 D N 2.531 122.950 120.400 0.032 0.000 2.354 201 D HA 0.164 4.804 4.640 0.000 0.000 0.209 201 D C 1.209 177.532 176.300 0.039 0.000 1.015 201 D CA 1.081 55.099 54.000 0.029 0.000 0.867 201 D CB 0.053 40.864 40.800 0.019 0.000 0.933 201 D HN 0.762 nan 8.370 nan 0.000 0.520 202 E N 0.608 120.829 120.200 0.035 0.000 2.249 202 E HA 0.279 4.629 4.350 0.000 0.000 0.280 202 E C -0.945 175.702 176.600 0.079 0.000 1.016 202 E CA -0.713 55.709 56.400 0.036 0.000 0.830 202 E CB 1.689 31.386 29.700 -0.006 0.000 1.081 202 E HN 0.030 nan 8.360 nan 0.000 0.395 203 Y N 1.295 121.556 120.300 -0.065 0.000 2.401 203 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 203 Y C -1.900 173.946 175.900 -0.090 0.000 1.071 203 Y CA -0.579 57.472 58.100 -0.081 0.000 1.049 203 Y CB 1.752 40.172 38.460 -0.068 0.000 1.239 203 Y HN 0.790 nan 8.280 nan 0.000 0.437 204 A N 5.384 127.839 122.820 -0.609 0.000 2.386 204 A HA 0.647 4.967 4.320 0.000 0.000 0.311 204 A C -1.127 176.074 177.584 -0.639 0.000 1.068 204 A CA -0.915 50.862 52.037 -0.434 0.000 0.743 204 A CB 1.241 20.064 19.000 -0.294 0.000 1.258 204 A HN 0.776 nan 8.150 nan 0.000 0.429 205 E N 1.101 121.107 120.200 -0.324 0.000 2.373 205 E HA 0.479 4.829 4.350 0.000 0.000 0.263 205 E C -0.917 175.482 176.600 -0.334 0.000 1.073 205 E CA -0.196 56.046 56.400 -0.263 0.000 0.894 205 E CB 1.030 30.686 29.700 -0.073 0.000 1.008 205 E HN 0.529 nan 8.360 nan 0.000 0.420 206 L N 1.537 122.526 121.223 -0.390 0.000 2.333 206 L HA 0.394 4.734 4.340 0.000 0.000 0.269 206 L C 0.035 176.729 176.870 -0.293 0.000 1.010 206 L CA -0.999 53.517 54.840 -0.541 0.000 0.818 206 L CB 1.454 42.900 42.059 -1.021 0.000 1.306 206 L HN 0.341 nan 8.230 nan 0.000 0.430 207 E N 0.598 120.683 120.200 -0.190 0.000 2.171 207 E HA 0.272 4.622 4.350 0.000 0.000 0.271 207 E C -0.202 176.518 176.600 0.199 0.000 0.916 207 E CA -0.478 55.929 56.400 0.011 0.000 0.774 207 E CB 1.778 31.487 29.700 0.014 0.000 1.128 207 E HN 0.611 nan 8.360 nan 0.000 0.403 208 S N 1.386 117.173 115.700 0.146 0.000 3.549 208 S HA -0.202 4.268 4.470 0.000 0.000 0.366 208 S C -0.182 174.543 174.600 0.209 0.000 1.012 208 S CA 0.861 59.150 58.200 0.148 0.000 1.141 208 S CB -1.421 61.834 63.200 0.091 0.000 0.910 208 S HN 0.435 nan 8.310 nan 0.000 0.471 209 H N -0.012 119.087 119.070 0.048 0.000 2.463 209 H HA 0.701 5.257 4.556 0.000 0.000 0.332 209 H C 0.772 176.216 175.328 0.193 0.000 1.127 209 H CA 0.611 56.721 56.048 0.104 0.000 1.238 209 H CB 1.325 31.101 29.762 0.023 0.000 1.478 209 H HN 0.352 nan 8.280 nan 0.000 0.499 213 A N 3.363 125.945 122.820 -0.397 0.000 2.354 213 A HA 0.604 4.924 4.320 0.000 0.000 0.281 213 A C 0.124 177.527 177.584 -0.302 0.000 1.174 213 A CA -0.232 51.594 52.037 -0.352 0.000 0.828 213 A CB -0.161 18.424 19.000 -0.692 0.000 1.099 213 A HN 0.802 nan 8.150 nan 0.000 0.516 214 I N 3.336 123.795 120.570 -0.185 0.000 2.308 214 I HA 0.176 4.346 4.170 0.000 0.000 0.293 214 I C -0.193 175.904 176.117 -0.034 0.000 1.078 214 I CA 0.029 61.211 61.300 -0.196 0.000 1.292 214 I CB 0.441 38.325 38.000 -0.193 0.000 1.423 214 I HN 0.540 nan 8.210 nan 0.000 0.493 215 D N 4.682 125.015 120.400 -0.112 0.000 2.462 215 D HA 0.172 4.812 4.640 0.000 0.000 0.245 215 D C 1.243 177.445 176.300 -0.163 0.000 1.122 215 D CA -0.310 53.635 54.000 -0.092 0.000 0.864 215 D CB 1.381 42.146 40.800 -0.058 0.000 1.098 215 D HN 0.607 nan 8.370 nan 0.000 0.541 216 T N -0.022 114.342 114.554 -0.316 0.000 2.962 216 T HA -0.016 4.334 4.350 0.000 0.000 0.270 216 T C 1.869 176.441 174.700 -0.214 0.000 1.088 216 T CA 0.803 62.645 62.100 -0.431 0.000 1.127 216 T CB -0.116 68.163 68.868 -0.981 0.000 0.883 216 T HN 0.323 nan 8.240 nan 0.000 0.493 217 G N 0.321 109.043 108.800 -0.130 0.000 2.625 217 G HA2 0.178 4.138 3.960 0.000 0.000 0.214 217 G HA3 0.178 4.138 3.960 0.000 0.000 0.214 217 G C 0.547 175.452 174.900 0.009 0.000 1.132 217 G CA 0.764 45.835 45.100 -0.048 0.000 0.782 217 G HN 0.662 nan 8.290 nan 0.000 0.538 218 T N -2.065 112.505 114.554 0.026 0.000 2.903 218 T HA 0.452 4.802 4.350 0.000 0.000 0.299 218 T C 0.824 175.576 174.700 0.088 0.000 1.093 218 T CA 0.186 62.328 62.100 0.071 0.000 1.002 218 T CB 1.768 70.680 68.868 0.073 0.000 1.127 218 T HN -0.106 nan 8.240 nan 0.000 0.488 219 S N 2.644 118.421 115.700 0.128 0.000 2.524 219 S HA 0.339 4.809 4.470 0.000 0.000 0.216 219 S C 0.748 175.420 174.600 0.119 0.000 0.987 219 S CA -0.214 58.073 58.200 0.145 0.000 0.909 219 S CB -0.497 62.808 63.200 0.175 0.000 0.781 219 S HN 0.568 nan 8.310 nan 0.000 0.521 220 L N 1.363 122.649 121.223 0.105 0.000 2.475 220 L HA 0.444 4.784 4.340 0.000 0.000 0.253 220 L C -0.239 176.684 176.870 0.089 0.000 1.198 220 L CA -0.232 54.668 54.840 0.101 0.000 0.814 220 L CB 0.555 42.672 42.059 0.096 0.000 1.134 220 L HN 0.169 nan 8.230 nan 0.000 0.478 221 I N 0.592 121.222 120.570 0.099 0.000 2.448 221 I HA 0.170 4.340 4.170 0.000 0.000 0.281 221 I C -0.070 176.107 176.117 0.099 0.000 1.027 221 I CA -0.289 61.071 61.300 0.099 0.000 1.111 221 I CB 1.752 39.856 38.000 0.175 0.000 1.236 221 I HN 0.607 nan 8.210 nan 0.000 0.452 222 T N 5.306 119.915 114.554 0.091 0.000 2.907 222 T HA 0.819 5.170 4.350 0.000 0.000 0.284 222 T C -0.490 174.288 174.700 0.129 0.000 1.004 222 T CA -0.500 61.656 62.100 0.094 0.000 1.063 222 T CB 1.525 70.462 68.868 0.114 0.000 0.992 222 T HN 0.362 nan 8.240 nan 0.000 0.483 223 L N 1.980 123.263 121.223 0.099 0.000 2.376 223 L HA 0.530 4.870 4.340 0.000 0.000 0.258 223 L C -2.639 174.271 176.870 0.065 0.000 1.013 223 L CA -3.052 51.876 54.840 0.147 0.000 0.822 223 L CB 2.655 44.800 42.059 0.143 0.000 1.388 223 L HN 0.415 nan 8.230 nan 0.000 0.413 224 P HA -0.027 nan 4.420 nan 0.000 0.264 224 P C 0.513 177.809 177.300 -0.007 0.000 1.183 224 P CA 0.174 63.286 63.100 0.019 0.000 0.763 224 P CB 0.718 32.458 31.700 0.067 0.000 0.807 225 S N 2.754 118.432 115.700 -0.037 0.000 2.381 225 S HA -0.253 4.217 4.470 0.000 0.000 0.230 225 S C 2.225 176.809 174.600 -0.026 0.000 1.052 225 S CA 1.716 59.895 58.200 -0.033 0.000 1.068 225 S CB -1.940 61.243 63.200 -0.029 0.000 0.918 225 S HN 0.575 nan 8.310 nan 0.000 0.448 226 G N 2.028 110.817 108.800 -0.019 0.000 2.476 226 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 226 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 226 G C 1.362 176.240 174.900 -0.037 0.000 1.164 226 G CA 1.259 46.346 45.100 -0.022 0.000 0.768 226 G HN 0.417 nan 8.290 nan 0.000 0.560 227 L N 1.265 122.468 121.223 -0.034 0.000 2.005 227 L HA 0.130 4.470 4.340 0.000 0.000 0.207 227 L C 3.335 180.162 176.870 -0.071 0.000 1.072 227 L CA 1.794 56.601 54.840 -0.056 0.000 0.744 227 L CB -1.148 40.892 42.059 -0.032 0.000 0.895 227 L HN 0.293 nan 8.230 nan 0.000 0.433 228 A N -0.953 121.829 122.820 -0.063 0.000 1.883 228 A HA -0.212 4.108 4.320 0.000 0.000 0.217 228 A C 2.198 179.686 177.584 -0.159 0.000 1.186 228 A CA 1.723 53.690 52.037 -0.116 0.000 0.624 228 A CB -0.482 18.448 19.000 -0.117 0.000 0.822 228 A HN 0.435 nan 8.150 nan 0.000 0.444 229 E N -0.780 119.357 120.200 -0.105 0.000 2.077 229 E HA -0.178 4.172 4.350 0.000 0.000 0.193 229 E C 2.027 178.593 176.600 -0.056 0.000 0.989 229 E CA 1.124 57.483 56.400 -0.067 0.000 0.800 229 E CB -0.489 29.210 29.700 -0.002 0.000 0.746 229 E HN 0.649 nan 8.360 nan 0.000 0.452 230 M N 0.684 120.248 119.600 -0.060 0.000 2.080 230 M HA -0.159 4.321 4.480 0.000 0.000 0.260 230 M C 2.142 178.396 176.300 -0.076 0.000 1.068 230 M CA 1.431 56.697 55.300 -0.058 0.000 1.109 230 M CB -0.430 32.131 32.600 -0.066 0.000 1.342 230 M HN 0.032 nan 8.290 nan 0.000 0.405 231 I N 0.153 120.656 120.570 -0.111 0.000 2.252 231 I HA -0.322 3.848 4.170 0.000 0.000 0.245 231 I C 1.912 177.946 176.117 -0.138 0.000 1.102 231 I CA 1.414 62.628 61.300 -0.143 0.000 1.385 231 I CB -0.665 37.220 38.000 -0.192 0.000 1.064 231 I HN 0.436 nan 8.210 nan 0.000 0.414 232 N N 0.656 119.267 118.700 -0.149 0.000 2.120 232 N HA -0.147 4.593 4.740 0.000 0.000 0.188 232 N C 1.980 177.483 175.510 -0.012 0.000 1.024 232 N CA 1.165 54.145 53.050 -0.116 0.000 0.852 232 N CB -0.112 38.225 38.487 -0.251 0.000 1.003 232 N HN 0.319 nan 8.380 nan 0.000 0.424 233 A N 1.096 123.915 122.820 -0.002 0.000 1.877 233 A HA -0.215 4.105 4.320 0.000 0.000 0.216 233 A C 2.046 179.635 177.584 0.009 0.000 1.186 233 A CA 1.656 53.708 52.037 0.025 0.000 0.620 233 A CB -0.645 18.367 19.000 0.019 0.000 0.822 233 A HN 0.350 nan 8.150 nan 0.000 0.443 234 E N 0.586 120.776 120.200 -0.016 0.000 2.118 234 E HA -0.186 4.164 4.350 0.000 0.000 0.195 234 E C 1.582 178.183 176.600 0.001 0.000 0.992 234 E CA 1.746 58.136 56.400 -0.016 0.000 0.804 234 E CB -0.422 29.253 29.700 -0.041 0.000 0.741 234 E HN 0.775 nan 8.360 nan 0.000 0.458 235 I N -3.855 116.715 120.570 0.000 0.000 3.812 235 I HA 0.423 4.593 4.170 0.000 0.000 0.320 235 I C 1.151 177.302 176.117 0.057 0.000 1.276 235 I CA 0.391 61.717 61.300 0.043 0.000 1.164 235 I CB -0.049 37.991 38.000 0.067 0.000 1.009 235 I HN 0.205 nan 8.210 nan 0.000 0.431 236 G N 1.805 110.632 108.800 0.046 0.000 2.176 236 G HA2 -0.217 3.743 3.960 0.000 0.000 0.252 236 G HA3 -0.217 3.743 3.960 0.000 0.000 0.252 236 G C 0.271 175.213 174.900 0.070 0.000 1.024 236 G CA 0.056 45.187 45.100 0.052 0.000 0.755 236 G HN 0.937 nan 8.290 nan 0.000 0.507 237 A N 0.094 122.968 122.820 0.091 0.000 2.269 237 A HA 0.702 5.022 4.320 0.000 0.000 0.302 237 A C 0.420 178.131 177.584 0.212 0.000 1.266 237 A CA -0.190 51.932 52.037 0.142 0.000 0.894 237 A CB 0.781 19.867 19.000 0.143 0.000 1.147 237 A HN 0.169 nan 8.150 nan 0.000 0.537 238 K N 1.855 122.339 120.400 0.140 0.000 2.259 238 K HA 0.272 4.592 4.320 0.000 0.000 0.252 238 K C -0.710 175.831 176.600 -0.099 0.000 0.936 238 K CA -0.629 55.696 56.287 0.063 0.000 0.810 238 K CB 1.862 34.379 32.500 0.028 0.000 1.143 238 K HN 0.735 nan 8.250 nan 0.000 0.427 239 K N 2.074 122.266 120.400 -0.345 0.000 2.220 239 K HA 0.197 4.517 4.320 0.000 0.000 0.283 239 K C 0.232 176.676 176.600 -0.259 0.000 1.098 239 K CA -0.207 55.757 56.287 -0.537 0.000 0.928 239 K CB 0.176 32.147 32.500 -0.883 0.000 1.214 239 K HN 0.749 nan 8.250 nan 0.000 0.442 240 G N 2.879 111.554 108.800 -0.209 0.000 2.531 240 G HA2 -0.037 3.923 3.960 0.000 0.000 0.253 240 G HA3 -0.037 3.923 3.960 0.000 0.000 0.253 240 G C 0.715 175.549 174.900 -0.110 0.000 1.439 240 G CA -0.464 44.563 45.100 -0.120 0.000 1.056 240 G HN 0.895 nan 8.290 nan 0.000 0.555 241 W N -0.245 121.030 121.300 -0.042 0.000 2.387 241 W HA -0.109 4.551 4.660 0.000 0.000 0.272 241 W C 1.479 177.980 176.519 -0.030 0.000 1.224 241 W CA 1.788 59.113 57.345 -0.033 0.000 1.210 241 W CB -1.430 28.017 29.460 -0.022 0.000 1.125 241 W HN 0.462 nan 8.180 nan 0.000 0.572 242 T N -2.243 111.812 114.554 -0.832 0.000 3.118 242 T HA 0.296 4.646 4.350 0.000 0.000 0.260 242 T C 1.772 176.289 174.700 -0.305 0.000 1.139 242 T CA 1.082 62.745 62.100 -0.728 0.000 1.085 242 T CB -0.595 67.714 68.868 -0.932 0.000 0.934 242 T HN 0.561 nan 8.240 nan 0.000 0.518 243 G N 0.471 109.137 108.800 -0.224 0.000 2.179 243 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 243 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 243 G C -0.121 174.688 174.900 -0.151 0.000 0.977 243 G CA 0.133 45.147 45.100 -0.144 0.000 0.641 243 G HN 0.666 nan 8.290 nan 0.000 0.533 244 Q N -0.934 118.753 119.800 -0.188 0.000 2.351 244 Q HA 0.598 4.938 4.340 0.000 0.000 0.273 244 Q C -0.789 175.133 176.000 -0.129 0.000 1.077 244 Q CA -0.903 54.842 55.803 -0.097 0.000 0.843 244 Q CB 1.146 29.844 28.738 -0.066 0.000 1.367 244 Q HN 0.279 nan 8.270 nan 0.000 0.449 245 Y N 0.905 121.179 120.300 -0.044 0.000 2.393 245 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 245 Y C 0.883 176.763 175.900 -0.032 0.000 1.029 245 Y CA 0.020 58.102 58.100 -0.031 0.000 1.239 245 Y CB 0.844 39.299 38.460 -0.007 0.000 1.170 245 Y HN 0.430 nan 8.280 nan 0.000 0.515 246 T N 2.419 117.015 114.554 0.070 0.000 2.916 246 T HA 0.865 5.215 4.350 0.000 0.000 0.292 246 T C -0.884 173.846 174.700 0.051 0.000 1.055 246 T CA -0.914 61.206 62.100 0.035 0.000 1.009 246 T CB 1.663 70.507 68.868 -0.039 0.000 1.118 246 T HN 0.504 nan 8.240 nan 0.000 0.497 247 L N -1.642 119.607 121.223 0.042 0.000 2.403 247 L HA 0.848 5.188 4.340 0.000 0.000 0.253 247 L C -1.082 175.801 176.870 0.022 0.000 1.045 247 L CA -1.057 53.807 54.840 0.041 0.000 0.845 247 L CB 1.096 43.188 42.059 0.055 0.000 1.447 247 L HN 0.562 nan 8.230 nan 0.000 0.411 248 D N 0.060 120.473 120.400 0.021 0.000 2.338 248 D HA 0.179 4.819 4.640 0.000 0.000 0.255 248 D C 0.866 177.164 176.300 -0.004 0.000 1.237 248 D CA -0.101 53.908 54.000 0.014 0.000 0.883 248 D CB 1.289 42.101 40.800 0.020 0.000 1.087 248 D HN 0.714 nan 8.370 nan 0.000 0.485 249 c N 3.101 121.698 118.600 -0.005 0.000 2.403 249 c HA -0.165 4.405 4.570 0.000 0.000 0.282 249 c C 1.712 175.789 174.090 -0.022 0.000 1.297 249 c CA 0.906 57.221 56.329 -0.024 0.000 1.785 249 c CB -1.073 41.439 42.510 0.002 0.000 1.963 249 c HN 0.714 nan 8.230 nan 0.000 0.507 250 N N -0.415 118.287 118.700 0.003 0.000 2.346 250 N HA 0.008 4.748 4.740 0.000 0.000 0.225 250 N C 0.580 176.094 175.510 0.007 0.000 1.144 250 N CA 0.353 53.413 53.050 0.016 0.000 0.837 250 N CB -0.424 38.079 38.487 0.028 0.000 1.069 250 N HN 0.345 nan 8.380 nan 0.000 0.487 251 T N -0.073 114.471 114.554 -0.016 0.000 2.971 251 T HA 0.201 4.551 4.350 0.000 0.000 0.252 251 T C 1.682 176.358 174.700 -0.041 0.000 1.022 251 T CA -0.185 61.908 62.100 -0.011 0.000 0.980 251 T CB 0.499 69.367 68.868 -0.001 0.000 1.044 251 T HN 0.197 nan 8.240 nan 0.000 0.501 252 R N 1.490 121.919 120.500 -0.118 0.000 2.133 252 R HA -0.143 4.197 4.340 0.000 0.000 0.247 252 R C 1.492 177.710 176.300 -0.136 0.000 1.151 252 R CA 2.019 57.956 56.100 -0.272 0.000 0.971 252 R CB -0.307 29.584 30.300 -0.681 0.000 0.866 252 R HN 0.420 nan 8.270 nan 0.000 0.447 253 D N -0.282 120.126 120.400 0.014 0.000 2.310 253 D HA -0.102 4.538 4.640 0.000 0.000 0.212 253 D C 0.218 176.554 176.300 0.060 0.000 0.965 253 D CA 1.009 55.071 54.000 0.103 0.000 0.879 253 D CB -0.036 40.832 40.800 0.113 0.000 0.921 253 D HN 0.505 nan 8.370 nan 0.000 0.510 254 N N -0.336 118.383 118.700 0.032 0.000 2.351 254 N HA 0.183 4.923 4.740 0.000 0.000 0.254 254 N C -0.673 174.859 175.510 0.037 0.000 1.241 254 N CA -0.202 52.870 53.050 0.035 0.000 0.883 254 N CB 0.433 38.939 38.487 0.032 0.000 1.202 254 N HN 0.020 nan 8.380 nan 0.000 0.512 255 L N 1.192 122.435 121.223 0.034 0.000 2.322 255 L HA 0.600 4.940 4.340 0.000 0.000 0.279 255 L C -1.826 175.106 176.870 0.103 0.000 1.036 255 L CA -2.076 52.806 54.840 0.070 0.000 0.807 255 L CB 1.413 43.517 42.059 0.075 0.000 1.226 255 L HN 0.067 nan 8.230 nan 0.000 0.433 256 P HA 0.128 nan 4.420 nan 0.000 0.274 256 P C -1.294 176.141 177.300 0.225 0.000 1.256 256 P CA -0.466 62.716 63.100 0.135 0.000 0.795 256 P CB 0.874 32.630 31.700 0.093 0.000 1.038 257 D N -0.251 120.260 120.400 0.185 0.000 2.264 257 D HA 0.355 4.995 4.640 0.000 0.000 0.249 257 D C -0.491 175.940 176.300 0.219 0.000 1.070 257 D CA -0.101 54.043 54.000 0.240 0.000 0.912 257 D CB 0.369 41.272 40.800 0.171 0.000 1.193 257 D HN 0.106 nan 8.370 nan 0.000 0.427 258 L N 2.914 124.310 121.223 0.287 0.000 2.295 258 L HA 0.503 4.843 4.340 0.000 0.000 0.285 258 L C -1.193 175.757 176.870 0.133 0.000 1.035 258 L CA -0.206 54.697 54.840 0.105 0.000 0.806 258 L CB 0.871 42.981 42.059 0.084 0.000 1.214 258 L HN 0.373 nan 8.230 nan 0.000 0.426 259 I N 5.347 125.910 120.570 -0.011 0.000 2.378 259 I HA 0.342 4.512 4.170 0.000 0.000 0.291 259 I C -1.060 175.026 176.117 -0.052 0.000 0.992 259 I CA -0.318 61.038 61.300 0.093 0.000 1.154 259 I CB 1.167 39.257 38.000 0.150 0.000 1.315 259 I HN 0.402 nan 8.210 nan 0.000 0.448 260 F N 4.697 124.705 119.950 0.098 0.000 2.444 260 F HA 0.365 4.893 4.527 0.000 0.000 0.342 260 F C 0.454 176.137 175.800 -0.194 0.000 1.121 260 F CA -0.677 57.262 58.000 -0.102 0.000 0.997 260 F CB 1.123 39.791 39.000 -0.552 0.000 1.130 260 F HN 0.401 nan 8.300 nan 0.000 0.454 261 N N 4.150 122.951 118.700 0.168 0.000 2.501 261 N HA 0.284 5.024 4.740 0.000 0.000 0.245 261 N C -1.835 173.901 175.510 0.378 0.000 0.974 261 N CA -0.211 52.968 53.050 0.214 0.000 0.941 261 N CB 0.417 39.093 38.487 0.314 0.000 1.122 261 N HN 0.229 nan 8.380 nan 0.000 0.507 262 F N 2.161 122.397 119.950 0.477 0.000 2.426 262 F HA 0.344 4.871 4.527 0.000 0.000 0.348 262 F C 0.959 176.991 175.800 0.387 0.000 1.124 262 F CA -1.167 57.064 58.000 0.385 0.000 1.008 262 F CB 0.859 40.029 39.000 0.284 0.000 1.139 262 F HN 0.390 nan 8.300 nan 0.000 0.452 263 N N 1.459 120.428 118.700 0.448 0.000 2.693 263 N HA -0.190 4.550 4.740 0.000 0.000 0.249 263 N C 1.034 176.597 175.510 0.089 0.000 1.119 263 N CA 1.501 54.730 53.050 0.298 0.000 0.717 263 N CB -1.151 37.567 38.487 0.384 0.000 1.071 263 N HN 1.166 nan 8.380 nan 0.000 0.555 264 G N -3.443 105.384 108.800 0.044 0.000 2.176 264 G HA2 -0.313 3.647 3.960 0.000 0.000 0.232 264 G HA3 -0.313 3.647 3.960 0.000 0.000 0.232 264 G C -0.255 174.435 174.900 -0.349 0.000 0.986 264 G CA 0.143 45.126 45.100 -0.195 0.000 0.643 264 G HN 0.428 nan 8.290 nan 0.000 0.522 265 Y N 0.880 121.224 120.300 0.073 0.000 2.387 265 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 265 Y C 0.632 176.348 175.900 -0.307 0.000 1.067 265 Y CA -0.940 57.079 58.100 -0.134 0.000 1.114 265 Y CB 1.153 39.509 38.460 -0.174 0.000 1.208 265 Y HN 0.108 nan 8.280 nan 0.000 0.458 266 N N 2.350 120.876 118.700 -0.290 0.000 2.455 266 N HA 0.443 5.183 4.740 0.000 0.000 0.280 266 N C -1.767 173.392 175.510 -0.586 0.000 1.055 266 N CA -0.439 52.446 53.050 -0.276 0.000 0.961 266 N CB 0.784 39.193 38.487 -0.131 0.000 1.121 266 N HN 0.332 nan 8.380 nan 0.000 0.476 267 F N 0.678 120.645 119.950 0.028 0.000 2.518 267 F HA 0.362 4.889 4.527 0.000 0.000 0.323 267 F C 0.227 176.196 175.800 0.281 0.000 1.129 267 F CA -0.617 57.386 58.000 0.005 0.000 0.920 267 F CB 1.981 40.854 39.000 -0.212 0.000 1.160 267 F HN 0.191 nan 8.300 nan 0.000 0.440 268 T N 4.897 119.750 114.554 0.497 0.000 2.885 268 T HA 0.817 5.167 4.350 0.000 0.000 0.285 268 T C -0.563 174.392 174.700 0.425 0.000 1.019 268 T CA -0.604 61.762 62.100 0.443 0.000 1.010 268 T CB 1.668 70.697 68.868 0.268 0.000 1.022 268 T HN 0.530 nan 8.240 nan 0.000 0.466 269 I N -1.146 119.678 120.570 0.423 0.000 2.769 269 I HA 0.907 5.077 4.170 0.000 0.000 0.298 269 I C 0.097 176.398 176.117 0.306 0.000 1.128 269 I CA -1.213 60.276 61.300 0.315 0.000 1.031 269 I CB 2.026 40.240 38.000 0.356 0.000 1.235 269 I HN 0.715 nan 8.210 nan 0.000 0.423 270 G N 2.755 111.640 108.800 0.142 0.000 2.531 270 G HA2 0.553 4.513 3.960 0.000 0.000 0.313 270 G HA3 0.553 4.513 3.960 0.000 0.000 0.313 270 G C -1.754 172.881 174.900 -0.442 0.000 1.238 270 G CA -1.543 43.569 45.100 0.021 0.000 0.994 270 G HN 0.575 nan 8.290 nan 0.000 0.493 271 P HA -0.154 nan 4.420 nan 0.000 0.223 271 P C 0.454 177.252 177.300 -0.835 0.000 1.144 271 P CA 1.209 63.536 63.100 -1.288 0.000 0.783 271 P CB 0.092 31.414 31.700 -0.630 0.000 0.771 272 Y N -0.018 120.081 120.300 -0.336 0.000 2.511 272 Y HA 0.028 4.578 4.550 0.000 0.000 0.279 272 Y C 2.068 177.889 175.900 -0.132 0.000 1.157 272 Y CA 0.805 58.799 58.100 -0.177 0.000 1.300 272 Y CB -0.147 38.249 38.460 -0.106 0.000 1.052 272 Y HN -0.018 nan 8.280 nan 0.000 0.529 273 D N -1.887 118.476 120.400 -0.061 0.000 2.470 273 D HA -0.053 4.587 4.640 0.000 0.000 0.238 273 D C 1.186 177.555 176.300 0.115 0.000 1.054 273 D CA 0.496 54.520 54.000 0.040 0.000 0.896 273 D CB -0.136 40.705 40.800 0.067 0.000 1.118 273 D HN 0.464 nan 8.370 nan 0.000 0.497 274 Y N 1.846 122.219 120.300 0.120 0.000 2.490 274 Y HA 0.277 4.827 4.550 0.000 0.000 0.281 274 Y C 0.595 176.541 175.900 0.078 0.000 1.174 274 Y CA -0.464 57.714 58.100 0.130 0.000 1.295 274 Y CB -0.722 37.837 38.460 0.165 0.000 1.062 274 Y HN -0.255 nan 8.280 nan 0.000 0.522 275 T N -1.240 113.390 114.554 0.127 0.000 2.906 275 T HA 0.636 4.986 4.350 0.000 0.000 0.295 275 T C -1.288 173.441 174.700 0.048 0.000 1.075 275 T CA -0.842 61.317 62.100 0.098 0.000 1.005 275 T CB 2.185 71.062 68.868 0.015 0.000 1.136 275 T HN 0.301 nan 8.240 nan 0.000 0.498 276 L N 1.121 122.374 121.223 0.050 0.000 2.381 276 L HA 0.583 4.923 4.340 0.000 0.000 0.274 276 L C -0.398 176.485 176.870 0.022 0.000 0.988 276 L CA -0.649 54.216 54.840 0.041 0.000 0.824 276 L CB 1.734 43.823 42.059 0.051 0.000 1.263 276 L HN 0.938 nan 8.230 nan 0.000 0.410 277 E N 4.742 124.955 120.200 0.022 0.000 2.167 277 E HA 0.536 4.886 4.350 0.000 0.000 0.284 277 E C -1.561 175.041 176.600 0.003 0.000 1.016 277 E CA -0.604 55.806 56.400 0.016 0.000 0.817 277 E CB 1.212 30.935 29.700 0.038 0.000 1.080 277 E HN 0.451 nan 8.360 nan 0.000 0.397 278 V N 0.815 120.726 119.914 -0.005 0.000 2.932 278 V HA 0.316 4.436 4.120 0.000 0.000 0.307 278 V C 0.202 176.291 176.094 -0.008 0.000 1.147 278 V CA -1.029 61.261 62.300 -0.018 0.000 0.951 278 V CB 1.513 33.313 31.823 -0.038 0.000 1.031 278 V HN 0.722 nan 8.190 nan 0.000 0.426 279 S N 2.134 117.831 115.700 -0.005 0.000 3.477 279 S HA -0.163 4.307 4.470 0.000 0.000 0.357 279 S C 1.630 176.241 174.600 0.018 0.000 1.083 279 S CA 1.757 59.962 58.200 0.009 0.000 1.042 279 S CB -1.401 61.806 63.200 0.013 0.000 0.911 279 S HN 2.824 nan 8.310 nan 0.000 0.490 280 G N -1.062 107.749 108.800 0.017 0.000 2.205 280 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 280 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 280 G C 0.106 175.020 174.900 0.022 0.000 0.980 280 G CA 0.360 45.474 45.100 0.024 0.000 0.632 280 G HN 1.003 nan 8.290 nan 0.000 0.533 281 S N -1.039 114.670 115.700 0.015 0.000 2.690 281 S HA 0.658 5.128 4.470 0.000 0.000 0.291 281 S C -0.112 174.489 174.600 0.002 0.000 1.138 281 S CA -0.247 57.958 58.200 0.008 0.000 1.013 281 S CB 2.218 65.415 63.200 -0.005 0.000 1.053 281 S HN 0.600 nan 8.310 nan 0.000 0.539 282 c N 2.577 121.177 118.600 0.000 0.000 2.321 282 c HA 0.525 5.095 4.570 0.000 0.000 0.323 282 c C -0.079 174.020 174.090 0.015 0.000 1.191 282 c CA -0.742 55.588 56.329 0.001 0.000 1.455 282 c CB -1.188 41.313 42.510 -0.015 0.000 2.083 282 c HN 0.702 nan 8.230 nan 0.000 0.442 283 I N 2.971 123.555 120.570 0.023 0.000 2.331 283 I HA 0.243 4.413 4.170 0.000 0.000 0.292 283 I C 0.751 176.918 176.117 0.082 0.000 0.998 283 I CA 0.348 61.675 61.300 0.044 0.000 1.267 283 I CB 1.326 39.343 38.000 0.029 0.000 1.386 283 I HN 0.588 nan 8.210 nan 0.000 0.476 284 S N 4.317 120.085 115.700 0.114 0.000 2.564 284 S HA 0.330 4.800 4.470 0.000 0.000 0.278 284 S C 0.982 175.652 174.600 0.117 0.000 1.333 284 S CA -0.121 58.158 58.200 0.133 0.000 1.048 284 S CB 1.265 64.526 63.200 0.101 0.000 0.900 284 S HN 0.735 nan 8.310 nan 0.000 0.505 285 A N 4.948 127.851 122.820 0.138 0.000 2.238 285 A HA 0.298 4.618 4.320 0.000 0.000 0.210 285 A C 0.657 178.291 177.584 0.084 0.000 1.179 285 A CA -0.098 52.013 52.037 0.123 0.000 0.827 285 A CB -0.137 18.958 19.000 0.159 0.000 0.856 285 A HN 0.748 nan 8.150 nan 0.000 0.488 286 I N 2.384 122.973 120.570 0.032 0.000 2.505 286 I HA 0.138 4.308 4.170 0.000 0.000 0.287 286 I C -0.348 175.685 176.117 -0.139 0.000 1.104 286 I CA 0.858 62.130 61.300 -0.046 0.000 1.387 286 I CB -0.422 37.503 38.000 -0.126 0.000 1.404 286 I HN -0.016 nan 8.210 nan 0.000 0.528 287 T N 8.254 122.769 114.554 -0.066 0.000 2.812 287 T HA 0.388 4.738 4.350 0.000 0.000 0.282 287 T C -2.528 172.140 174.700 -0.054 0.000 0.990 287 T CA -1.523 60.542 62.100 -0.058 0.000 0.960 287 T CB 1.903 70.791 68.868 0.033 0.000 0.948 287 T HN 0.258 nan 8.240 nan 0.000 0.438 288 P HA 0.429 nan 4.420 nan 0.000 0.276 288 P C -0.791 176.470 177.300 -0.065 0.000 1.243 288 P CA -0.365 62.703 63.100 -0.054 0.000 0.768 288 P CB 0.387 32.076 31.700 -0.018 0.000 0.856 289 M N 2.840 122.363 119.600 -0.127 0.000 2.274 289 M HA 0.262 4.742 4.480 0.000 0.000 0.272 289 M C -2.041 173.989 176.300 -0.450 0.000 1.053 289 M CA -0.377 54.751 55.300 -0.287 0.000 0.978 289 M CB 1.831 34.252 32.600 -0.299 0.000 1.836 289 M HN 0.114 nan 8.290 nan 0.000 0.484 290 D N 4.597 124.717 120.400 -0.467 0.000 2.308 290 D HA 0.451 5.091 4.640 0.000 0.000 0.242 290 D C -1.361 174.630 176.300 -0.516 0.000 1.059 290 D CA 0.160 53.927 54.000 -0.388 0.000 0.830 290 D CB 1.321 42.019 40.800 -0.171 0.000 1.161 290 D HN 0.313 nan 8.370 nan 0.000 0.494 291 F N 2.199 122.151 119.950 0.004 0.000 2.443 291 F HA 0.373 4.900 4.527 0.000 0.000 0.335 291 F C -1.795 174.005 175.800 -0.001 0.000 1.104 291 F CA -2.225 55.783 58.000 0.013 0.000 1.013 291 F CB 1.061 40.075 39.000 0.023 0.000 1.136 291 F HN 0.014 nan 8.300 nan 0.000 0.470 292 P HA 0.184 nan 4.420 nan 0.000 0.276 292 P C -0.701 176.651 177.300 0.087 0.000 1.244 292 P CA -0.563 62.589 63.100 0.087 0.000 0.801 292 P CB 0.644 32.384 31.700 0.066 0.000 1.006 293 E N 1.679 121.908 120.200 0.049 0.000 2.422 293 E HA 0.022 4.372 4.350 0.000 0.000 0.260 293 E C -1.335 175.286 176.600 0.034 0.000 1.108 293 E CA -0.499 55.922 56.400 0.036 0.000 0.943 293 E CB -0.323 29.389 29.700 0.019 0.000 0.961 293 E HN 0.376 nan 8.360 nan 0.000 0.443 294 P HA -0.022 nan 4.420 nan 0.000 0.236 294 P C 0.711 178.026 177.300 0.025 0.000 1.177 294 P CA 0.238 63.348 63.100 0.016 0.000 0.773 294 P CB 0.355 32.057 31.700 0.002 0.000 0.878 295 V N 0.236 120.175 119.914 0.042 0.000 2.223 295 V HA -0.093 4.027 4.120 0.000 0.000 0.244 295 V C 1.703 177.837 176.094 0.067 0.000 1.045 295 V CA 2.108 64.438 62.300 0.050 0.000 1.000 295 V CB -1.622 30.231 31.823 0.049 0.000 0.635 295 V HN 0.172 nan 8.190 nan 0.000 0.445 296 G N 1.126 110.006 108.800 0.134 0.000 2.634 296 G HA2 0.341 4.301 3.960 0.000 0.000 0.255 296 G HA3 0.341 4.301 3.960 0.000 0.000 0.255 296 G C -2.458 172.442 174.900 -0.000 0.000 1.205 296 G CA -0.631 44.541 45.100 0.120 0.000 0.884 296 G HN 0.367 nan 8.290 nan 0.000 0.549 297 P HA 0.299 nan 4.420 nan 0.000 0.276 297 P C -0.951 176.273 177.300 -0.127 0.000 1.235 297 P CA -0.131 62.830 63.100 -0.231 0.000 0.772 297 P CB 1.615 32.882 31.700 -0.723 0.000 0.871 298 L N 2.806 124.079 121.223 0.085 0.000 2.472 298 L HA 0.750 5.090 4.340 0.000 0.000 0.260 298 L C -1.480 175.543 176.870 0.256 0.000 0.963 298 L CA -0.766 54.164 54.840 0.150 0.000 0.829 298 L CB 2.109 44.191 42.059 0.038 0.000 1.348 298 L HN 0.466 nan 8.230 nan 0.000 0.408 299 A N 5.080 128.020 122.820 0.201 0.000 2.325 299 A HA 0.826 5.146 4.320 0.000 0.000 0.333 299 A C -0.829 176.732 177.584 -0.038 0.000 1.155 299 A CA -0.536 51.599 52.037 0.162 0.000 0.814 299 A CB 0.767 19.871 19.000 0.173 0.000 1.206 299 A HN 0.670 nan 8.150 nan 0.000 0.482 300 I N 2.350 122.917 120.570 -0.005 0.000 2.355 300 I HA 0.296 4.466 4.170 0.000 0.000 0.288 300 I C -0.891 175.156 176.117 -0.116 0.000 0.999 300 I CA -0.640 60.589 61.300 -0.118 0.000 1.163 300 I CB 1.803 39.783 38.000 -0.034 0.000 1.316 300 I HN 0.271 nan 8.210 nan 0.000 0.454 301 V N 6.457 126.230 119.914 -0.234 0.000 2.294 301 V HA 0.458 4.578 4.120 0.000 0.000 0.272 301 V C 0.771 176.748 176.094 -0.195 0.000 1.027 301 V CA -0.343 61.782 62.300 -0.291 0.000 0.823 301 V CB 0.776 32.228 31.823 -0.620 0.000 1.030 301 V HN 0.917 nan 8.190 nan 0.000 0.457 302 G N 2.349 111.108 108.800 -0.068 0.000 2.641 302 G HA2 0.267 4.227 3.960 0.000 0.000 0.239 302 G HA3 0.267 4.227 3.960 0.000 0.000 0.239 302 G C 0.456 175.378 174.900 0.037 0.000 1.402 302 G CA -0.222 44.867 45.100 -0.018 0.000 1.046 302 G HN 0.543 nan 8.290 nan 0.000 0.565 303 D N 0.055 120.476 120.400 0.035 0.000 2.265 303 D HA -0.117 4.523 4.640 0.000 0.000 0.208 303 D C 2.483 178.841 176.300 0.096 0.000 0.977 303 D CA 1.242 55.261 54.000 0.033 0.000 0.871 303 D CB -0.330 40.525 40.800 0.091 0.000 0.925 303 D HN 0.319 nan 8.370 nan 0.000 0.485 304 A N 0.188 123.091 122.820 0.139 0.000 1.969 304 A HA -0.127 4.193 4.320 0.000 0.000 0.218 304 A C 1.960 179.650 177.584 0.176 0.000 1.169 304 A CA 0.807 52.939 52.037 0.160 0.000 0.635 304 A CB -0.664 18.449 19.000 0.189 0.000 0.810 304 A HN 0.279 nan 8.150 nan 0.000 0.445 305 F N 0.074 120.034 119.950 0.016 0.000 2.220 305 F HA 0.139 4.666 4.527 0.000 0.000 0.290 305 F C 1.690 177.514 175.800 0.041 0.000 1.080 305 F CA 0.910 58.913 58.000 0.003 0.000 1.318 305 F CB -0.191 38.694 39.000 -0.192 0.000 1.063 305 F HN 0.073 nan 8.300 nan 0.000 0.498 306 L N 0.247 121.608 121.223 0.231 0.000 2.265 306 L HA -0.148 4.192 4.340 0.000 0.000 0.215 306 L C 2.456 179.294 176.870 -0.054 0.000 1.117 306 L CA 0.942 55.833 54.840 0.086 0.000 0.782 306 L CB -0.617 41.451 42.059 0.016 0.000 0.914 306 L HN 0.111 nan 8.230 nan 0.000 0.441 307 R N 0.128 120.590 120.500 -0.064 0.000 2.152 307 R HA -0.182 4.158 4.340 0.000 0.000 0.232 307 R C 2.295 178.532 176.300 -0.106 0.000 1.117 307 R CA 1.246 57.298 56.100 -0.080 0.000 0.981 307 R CB -0.029 30.262 30.300 -0.014 0.000 0.870 307 R HN 0.258 nan 8.270 nan 0.000 0.451 308 K N -0.833 119.441 120.400 -0.210 0.000 2.284 308 K HA -0.009 4.311 4.320 0.000 0.000 0.198 308 K C -0.533 175.699 176.600 -0.614 0.000 1.048 308 K CA 0.578 56.621 56.287 -0.407 0.000 0.987 308 K CB 0.471 32.642 32.500 -0.548 0.000 0.800 308 K HN -0.002 nan 8.250 nan 0.000 0.486 309 Y N 0.343 120.500 120.300 -0.239 0.000 2.345 309 Y HA 0.175 4.725 4.550 0.000 0.000 0.331 309 Y C -0.717 175.155 175.900 -0.047 0.000 0.959 309 Y CA -1.390 56.611 58.100 -0.165 0.000 1.204 309 Y CB 0.678 38.935 38.460 -0.339 0.000 1.135 309 Y HN -0.038 nan 8.280 nan 0.000 0.477 310 Y N 3.502 123.825 120.300 0.039 0.000 2.712 310 Y HA 0.234 4.784 4.550 0.000 0.000 0.333 310 Y C 0.300 176.125 175.900 -0.124 0.000 1.225 310 Y CA -0.072 58.039 58.100 0.018 0.000 1.499 310 Y CB 0.519 38.986 38.460 0.010 0.000 1.288 310 Y HN 0.581 nan 8.280 nan 0.000 0.575 311 S N 6.224 121.592 115.700 -0.553 0.000 2.500 311 S HA 0.776 5.246 4.470 0.000 0.000 0.301 311 S C -0.998 173.116 174.600 -0.810 0.000 1.092 311 S CA -0.936 56.888 58.200 -0.626 0.000 1.030 311 S CB 1.554 64.466 63.200 -0.480 0.000 1.031 311 S HN 0.585 nan 8.310 nan 0.000 0.483 312 I N 2.330 122.363 120.570 -0.896 0.000 2.465 312 I HA 0.379 4.549 4.170 0.000 0.000 0.291 312 I C -1.514 174.019 176.117 -0.974 0.000 1.014 312 I CA -0.897 59.986 61.300 -0.694 0.000 1.093 312 I CB 1.713 39.471 38.000 -0.404 0.000 1.267 312 I HN 0.671 nan 8.210 nan 0.000 0.431 313 Y N 3.349 123.081 120.300 -0.947 0.000 2.464 313 Y HA 0.290 4.840 4.550 0.000 0.000 0.326 313 Y C -0.183 175.141 175.900 -0.959 0.000 0.969 313 Y CA -1.072 56.140 58.100 -1.479 0.000 1.270 313 Y CB 0.675 37.409 38.460 -2.877 0.000 1.103 313 Y HN 0.391 nan 8.280 nan 0.000 0.491 314 D N 4.241 124.515 120.400 -0.209 0.000 2.456 314 D HA 0.126 4.766 4.640 0.000 0.000 0.219 314 D C 0.775 177.260 176.300 0.309 0.000 1.126 314 D CA 0.102 54.133 54.000 0.052 0.000 0.890 314 D CB 0.828 41.620 40.800 -0.013 0.000 1.025 314 D HN 0.658 nan 8.370 nan 0.000 0.511 315 L N 3.275 124.740 121.223 0.404 0.000 1.994 315 L HA -0.069 4.271 4.340 0.000 0.000 0.208 315 L C 2.179 179.162 176.870 0.188 0.000 1.071 315 L CA 1.663 56.717 54.840 0.357 0.000 0.745 315 L CB -0.451 41.779 42.059 0.286 0.000 0.892 315 L HN 0.555 nan 8.230 nan 0.000 0.431 316 G N -0.352 108.528 108.800 0.134 0.000 2.606 316 G HA2 -0.411 3.549 3.960 0.000 0.000 0.221 316 G HA3 -0.411 3.549 3.960 0.000 0.000 0.221 316 G C 1.199 176.118 174.900 0.032 0.000 1.152 316 G CA 1.610 46.745 45.100 0.059 0.000 0.765 316 G HN 0.444 nan 8.290 nan 0.000 0.595 317 N N -0.025 118.681 118.700 0.009 0.000 2.187 317 N HA 0.054 4.794 4.740 0.000 0.000 0.212 317 N C 0.170 175.702 175.510 0.037 0.000 1.152 317 N CA -0.207 52.820 53.050 -0.038 0.000 0.872 317 N CB 0.029 38.397 38.487 -0.199 0.000 1.025 317 N HN 0.133 nan 8.380 nan 0.000 0.514 318 N N 0.310 119.101 118.700 0.151 0.000 2.688 318 N HA -0.208 4.532 4.740 0.000 0.000 0.258 318 N C -1.211 174.443 175.510 0.239 0.000 1.016 318 N CA 1.077 54.275 53.050 0.247 0.000 0.747 318 N CB -1.204 37.382 38.487 0.165 0.000 0.895 318 N HN 0.364 nan 8.380 nan 0.000 0.543 319 A N -0.954 122.048 122.820 0.304 0.000 2.572 319 A HA 0.712 5.032 4.320 0.000 0.000 0.295 319 A C -0.380 177.414 177.584 0.349 0.000 1.072 319 A CA -0.567 51.643 52.037 0.288 0.000 0.691 319 A CB 1.907 21.019 19.000 0.187 0.000 1.291 319 A HN 0.009 nan 8.150 nan 0.000 0.404 320 V N 0.888 120.943 119.914 0.236 0.000 2.427 320 V HA 0.698 4.818 4.120 0.000 0.000 0.286 320 V C 0.789 176.835 176.094 -0.079 0.000 1.034 320 V CA 0.162 62.423 62.300 -0.066 0.000 0.893 320 V CB 1.656 33.346 31.823 -0.223 0.000 0.982 320 V HN 1.255 nan 8.190 nan 0.000 0.452 321 G N 4.630 113.195 108.800 -0.392 0.000 2.461 321 G HA2 0.725 4.685 3.960 0.000 0.000 0.323 321 G HA3 0.725 4.685 3.960 0.000 0.000 0.323 321 G C -1.220 173.224 174.900 -0.760 0.000 1.229 321 G CA -0.537 44.032 45.100 -0.885 0.000 0.941 321 G HN 0.572 nan 8.290 nan 0.000 0.477 322 L N 1.267 122.112 121.223 -0.631 0.000 2.365 322 L HA 0.825 5.165 4.340 0.000 0.000 0.273 322 L C 0.129 176.843 176.870 -0.261 0.000 1.000 322 L CA -0.924 53.652 54.840 -0.440 0.000 0.819 322 L CB 2.204 43.920 42.059 -0.572 0.000 1.284 322 L HN 0.679 nan 8.230 nan 0.000 0.418 323 A N 2.128 124.883 122.820 -0.109 0.000 2.556 323 A HA 0.638 4.958 4.320 0.000 0.000 0.294 323 A C -1.120 176.598 177.584 0.224 0.000 1.091 323 A CA -0.763 51.273 52.037 -0.000 0.000 0.704 323 A CB 1.847 20.650 19.000 -0.328 0.000 1.300 323 A HN 0.602 nan 8.150 nan 0.000 0.406 324 K N 1.358 121.891 120.400 0.221 0.000 2.436 324 K HA 0.477 4.797 4.320 0.000 0.000 0.282 324 K C 0.327 176.978 176.600 0.085 0.000 1.044 324 K CA 0.754 57.078 56.287 0.062 0.000 1.028 324 K CB 0.267 32.784 32.500 0.029 0.000 0.919 324 K HN 1.022 nan 8.250 nan 0.000 0.474 325 A N 5.222 128.060 122.820 0.029 0.000 2.386 325 A HA 0.223 4.543 4.320 0.000 0.000 0.248 325 A C 0.408 178.018 177.584 0.043 0.000 1.082 325 A CA -0.638 51.479 52.037 0.134 0.000 0.789 325 A CB 0.085 19.231 19.000 0.243 0.000 1.025 325 A HN 0.942 nan 8.150 nan 0.000 0.490 326 I N 0.000 120.561 120.570 -0.015 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 326 I CB 0.000 37.861 38.000 -0.232 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494