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 1w4c_1_L DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLNPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.191 176.300 -0.181 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 I N -0.653 119.792 120.570 -0.209 0.000 2.488 2 I HA 0.625 4.795 4.170 -0.000 0.000 0.299 2 I C -1.084 174.818 176.117 -0.359 0.000 0.984 2 I CA -0.407 60.793 61.300 -0.167 0.000 1.250 2 I CB 1.229 39.181 38.000 -0.080 0.000 1.389 2 I HN 0.583 nan 8.210 nan 0.000 0.488 3 H N 5.844 124.859 119.070 -0.092 0.000 2.569 3 H HA 0.583 5.139 4.556 -0.000 0.000 0.357 3 H C -0.812 174.244 175.328 -0.453 0.000 1.153 3 H CA -0.620 55.267 56.048 -0.269 0.000 1.193 3 H CB 2.527 32.114 29.762 -0.291 0.000 1.602 3 H HN 0.519 nan 8.280 nan 0.000 0.523 4 L N 2.559 123.543 121.223 -0.399 0.000 2.331 4 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 4 L C -1.031 175.525 176.870 -0.525 0.000 1.022 4 L CA -0.760 53.880 54.840 -0.333 0.000 0.812 4 L CB 0.920 42.896 42.059 -0.138 0.000 1.257 4 L HN 0.474 nan 8.230 nan 0.000 0.435 5 Y N -0.526 119.832 120.300 0.096 0.000 2.597 5 Y HA 0.463 5.013 4.550 -0.000 0.000 0.340 5 Y C -0.773 175.169 175.900 0.070 0.000 1.097 5 Y CA -1.463 56.703 58.100 0.111 0.000 1.037 5 Y CB 1.785 40.348 38.460 0.172 0.000 1.305 5 Y HN 0.643 nan 8.280 nan 0.000 0.463 6 D N -0.656 119.909 120.400 0.274 0.000 2.566 6 D HA 0.601 5.241 4.640 -0.000 0.000 0.254 6 D C 0.620 177.026 176.300 0.176 0.000 1.090 6 D CA -0.482 53.612 54.000 0.157 0.000 1.034 6 D CB 1.000 41.865 40.800 0.109 0.000 1.434 6 D HN 0.606 nan 8.370 nan 0.000 0.509 7 A N 0.200 123.090 122.820 0.116 0.000 1.927 7 A HA -0.269 4.051 4.320 -0.000 0.000 0.220 7 A C 1.808 179.485 177.584 0.155 0.000 1.185 7 A CA 1.867 53.982 52.037 0.130 0.000 0.639 7 A CB -0.791 18.256 19.000 0.079 0.000 0.820 7 A HN 0.567 nan 8.150 nan 0.000 0.451 8 K N -0.080 120.392 120.400 0.120 0.000 1.984 8 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 8 K C 2.515 179.183 176.600 0.113 0.000 1.046 8 K CA 1.673 58.018 56.287 0.097 0.000 0.934 8 K CB -0.312 32.232 32.500 0.073 0.000 0.717 8 K HN 0.672 nan 8.250 nan 0.000 0.438 9 S N 0.949 116.747 115.700 0.164 0.000 2.399 9 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 9 S C 1.935 176.647 174.600 0.187 0.000 1.022 9 S CA 0.963 59.286 58.200 0.204 0.000 0.983 9 S CB -0.595 62.785 63.200 0.299 0.000 0.803 9 S HN 0.290 nan 8.310 nan 0.000 0.480 10 F N 3.081 123.042 119.950 0.018 0.000 2.146 10 F HA 0.152 4.678 4.527 -0.000 0.000 0.298 10 F C 2.560 178.283 175.800 -0.129 0.000 1.096 10 F CA 0.668 58.548 58.000 -0.199 0.000 1.275 10 F CB -0.982 37.910 39.000 -0.180 0.000 1.008 10 F HN 0.274 nan 8.300 nan 0.000 0.480 11 A N 0.274 123.051 122.820 -0.073 0.000 1.940 11 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 11 A C 2.285 179.765 177.584 -0.173 0.000 1.176 11 A CA 1.862 53.810 52.037 -0.147 0.000 0.631 11 A CB -0.684 18.306 19.000 -0.017 0.000 0.814 11 A HN 0.452 nan 8.150 nan 0.000 0.446 12 K N -0.960 119.382 120.400 -0.098 0.000 2.057 12 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 12 K C 1.960 178.495 176.600 -0.108 0.000 1.049 12 K CA 1.341 57.587 56.287 -0.068 0.000 0.931 12 K CB -0.400 32.095 32.500 -0.007 0.000 0.714 12 K HN 0.417 nan 8.250 nan 0.000 0.440 13 L N 1.634 122.752 121.223 -0.174 0.000 1.989 13 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 13 L C 2.163 178.889 176.870 -0.241 0.000 1.071 13 L CA 1.735 56.454 54.840 -0.202 0.000 0.749 13 L CB -0.323 41.541 42.059 -0.326 0.000 0.890 13 L HN 0.037 nan 8.230 nan 0.000 0.431 14 R N -0.045 120.206 120.500 -0.415 0.000 2.105 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 14 R C 2.195 178.434 176.300 -0.102 0.000 1.135 14 R CA 1.382 57.296 56.100 -0.309 0.000 0.967 14 R CB -1.195 28.843 30.300 -0.438 0.000 0.861 14 R HN 0.598 nan 8.270 nan 0.000 0.442 15 A N 0.900 123.660 122.820 -0.100 0.000 1.898 15 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 15 A C 2.382 180.006 177.584 0.066 0.000 1.181 15 A CA 1.716 53.741 52.037 -0.021 0.000 0.620 15 A CB -0.522 18.449 19.000 -0.048 0.000 0.819 15 A HN 0.342 nan 8.150 nan 0.000 0.442 16 A N -0.581 122.257 122.820 0.029 0.000 1.902 16 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 16 A C 2.119 179.769 177.584 0.111 0.000 1.181 16 A CA 1.669 53.746 52.037 0.066 0.000 0.623 16 A CB -0.576 18.447 19.000 0.038 0.000 0.818 16 A HN 0.653 nan 8.150 nan 0.000 0.443 17 Q N -2.052 117.796 119.800 0.080 0.000 2.084 17 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 17 Q C 2.008 178.095 176.000 0.144 0.000 0.978 17 Q CA 1.757 57.611 55.803 0.085 0.000 0.844 17 Q CB -0.381 28.369 28.738 0.020 0.000 0.898 17 Q HN 0.821 nan 8.270 nan 0.000 0.426 18 Y N 0.932 121.275 120.300 0.072 0.000 2.181 18 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 18 Y C 2.222 178.266 175.900 0.241 0.000 1.146 18 Y CA 1.434 59.644 58.100 0.184 0.000 1.164 18 Y CB -0.273 38.260 38.460 0.121 0.000 0.982 18 Y HN 0.098 nan 8.280 nan 0.000 0.515 19 A N 0.257 123.274 122.820 0.328 0.000 1.930 19 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 19 A C 2.373 180.036 177.584 0.132 0.000 1.175 19 A CA 1.464 53.638 52.037 0.228 0.000 0.627 19 A CB -1.421 17.686 19.000 0.178 0.000 0.815 19 A HN 0.571 nan 8.150 nan 0.000 0.443 20 A N -1.739 121.166 122.820 0.143 0.000 2.076 20 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 20 A C 1.895 179.509 177.584 0.049 0.000 1.160 20 A CA 1.756 53.878 52.037 0.143 0.000 0.653 20 A CB -0.513 18.592 19.000 0.175 0.000 0.801 20 A HN 0.748 nan 8.150 nan 0.000 0.455 21 F N -1.743 118.110 119.950 -0.161 0.000 2.490 21 F HA 0.164 4.691 4.527 -0.000 0.000 0.280 21 F C 2.313 177.903 175.800 -0.349 0.000 1.030 21 F CA 0.933 58.747 58.000 -0.310 0.000 1.367 21 F CB 0.019 38.718 39.000 -0.501 0.000 1.131 21 F HN 0.264 nan 8.300 nan 0.000 0.632 22 H N -0.842 118.092 119.070 -0.227 0.000 2.415 22 H HA 0.039 4.595 4.556 -0.000 0.000 0.297 22 H C 1.972 177.204 175.328 -0.160 0.000 1.048 22 H CA 2.057 57.945 56.048 -0.267 0.000 1.365 22 H CB -0.344 29.229 29.762 -0.316 0.000 1.421 22 H HN 0.375 nan 8.280 nan 0.000 0.533 23 T N -2.485 112.098 114.554 0.047 0.000 2.964 23 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 23 T C 0.561 175.269 174.700 0.013 0.000 1.000 23 T CA -0.369 61.756 62.100 0.042 0.000 0.992 23 T CB 0.253 69.178 68.868 0.094 0.000 1.087 23 T HN -0.118 nan 8.240 nan 0.000 0.489 24 D N 2.649 123.058 120.400 0.014 0.000 2.390 24 D HA 0.472 5.112 4.640 -0.000 0.000 0.236 24 D C 0.278 176.579 176.300 0.002 0.000 1.189 24 D CA 0.329 54.346 54.000 0.027 0.000 0.887 24 D CB 0.539 41.381 40.800 0.069 0.000 1.198 24 D HN 0.581 nan 8.370 nan 0.000 0.444 25 A N 2.341 125.174 122.820 0.021 0.000 2.450 25 A HA 0.376 4.696 4.320 -0.000 0.000 0.255 25 A C -2.161 175.438 177.584 0.024 0.000 1.096 25 A CA -1.151 50.896 52.037 0.016 0.000 0.778 25 A CB -0.045 18.972 19.000 0.028 0.000 1.031 25 A HN 0.311 nan 8.150 nan 0.000 0.494 26 P HA 0.156 nan 4.420 nan 0.000 0.258 26 P C 1.104 178.435 177.300 0.052 0.000 1.172 26 P CA 2.141 65.245 63.100 0.007 0.000 0.762 26 P CB 0.468 32.167 31.700 -0.002 0.000 0.764 27 G N 2.832 111.682 108.800 0.084 0.000 2.179 27 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 27 G C 1.304 176.334 174.900 0.217 0.000 0.977 27 G CA 0.575 45.761 45.100 0.143 0.000 0.641 27 G HN 0.556 nan 8.290 nan 0.000 0.533 28 S N -1.191 114.615 115.700 0.178 0.000 2.402 28 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 28 S C 1.853 176.590 174.600 0.229 0.000 1.021 28 S CA 1.389 59.690 58.200 0.168 0.000 0.974 28 S CB -0.437 62.827 63.200 0.107 0.000 0.800 28 S HN 0.753 nan 8.310 nan 0.000 0.484 29 W N 1.753 123.100 121.300 0.079 0.000 2.358 29 W HA -0.103 4.556 4.660 -0.000 0.000 0.303 29 W C 1.875 178.465 176.519 0.119 0.000 1.208 29 W CA 0.932 58.321 57.345 0.073 0.000 1.274 29 W CB -0.788 28.702 29.460 0.051 0.000 1.138 29 W HN 0.372 nan 8.180 nan 0.000 0.515 30 F N 2.354 122.501 119.950 0.328 0.000 2.069 30 F HA -0.278 4.249 4.527 -0.000 0.000 0.298 30 F C 2.098 177.956 175.800 0.097 0.000 1.113 30 F CA 2.629 60.744 58.000 0.193 0.000 1.214 30 F CB -0.840 38.233 39.000 0.122 0.000 0.978 30 F HN -0.263 nan 8.300 nan 0.000 0.474 31 D N -0.992 119.485 120.400 0.129 0.000 2.123 31 D HA -0.245 4.395 4.640 -0.000 0.000 0.196 31 D C 2.327 178.562 176.300 -0.109 0.000 0.992 31 D CA 1.638 55.625 54.000 -0.021 0.000 0.833 31 D CB -0.752 40.099 40.800 0.086 0.000 0.954 31 D HN 0.486 nan 8.370 nan 0.000 0.455 32 H N 0.466 119.447 119.070 -0.149 0.000 2.357 32 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 32 H C 1.849 177.009 175.328 -0.281 0.000 1.082 32 H CA 2.210 58.126 56.048 -0.220 0.000 1.342 32 H CB 0.173 29.763 29.762 -0.287 0.000 1.389 32 H HN 0.225 nan 8.280 nan 0.000 0.511 33 T N -2.066 112.339 114.554 -0.249 0.000 2.951 33 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 33 T C 2.327 176.776 174.700 -0.418 0.000 1.073 33 T CA 1.096 62.993 62.100 -0.337 0.000 1.134 33 T CB -0.409 68.304 68.868 -0.258 0.000 0.884 33 T HN 0.122 nan 8.240 nan 0.000 0.479 34 S N 1.393 116.806 115.700 -0.478 0.000 2.368 34 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 34 S C 2.402 176.813 174.600 -0.315 0.000 1.030 34 S CA 1.158 59.089 58.200 -0.449 0.000 0.999 34 S CB -1.096 61.806 63.200 -0.497 0.000 0.844 34 S HN 0.775 nan 8.310 nan 0.000 0.459 35 G N 1.363 109.972 108.800 -0.319 0.000 2.459 35 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 35 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 35 G C 1.482 176.213 174.900 -0.281 0.000 1.183 35 G CA 1.153 46.086 45.100 -0.278 0.000 0.776 35 G HN 0.417 nan 8.290 nan 0.000 0.552 36 V N 1.016 120.708 119.914 -0.370 0.000 2.287 36 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 36 V C 2.950 178.922 176.094 -0.203 0.000 1.053 36 V CA 1.686 63.810 62.300 -0.293 0.000 1.027 36 V CB -0.518 31.111 31.823 -0.324 0.000 0.646 36 V HN 0.347 nan 8.190 nan 0.000 0.447 37 L N -0.311 120.781 121.223 -0.217 0.000 2.083 37 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 37 L C 2.557 179.362 176.870 -0.108 0.000 1.083 37 L CA 1.679 56.430 54.840 -0.147 0.000 0.752 37 L CB -0.651 41.313 42.059 -0.159 0.000 0.899 37 L HN 0.407 nan 8.230 nan 0.000 0.433 38 E N -0.350 119.772 120.200 -0.129 0.000 2.265 38 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 38 E C 2.134 178.687 176.600 -0.078 0.000 0.996 38 E CA 1.308 57.651 56.400 -0.096 0.000 0.832 38 E CB -0.069 29.568 29.700 -0.106 0.000 0.756 38 E HN 0.524 nan 8.360 nan 0.000 0.491 39 S N 0.206 115.851 115.700 -0.091 0.000 2.562 39 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 39 S C 0.935 175.507 174.600 -0.047 0.000 0.975 39 S CA -0.310 57.848 58.200 -0.071 0.000 0.918 39 S CB -0.061 63.087 63.200 -0.086 0.000 0.772 39 S HN -0.094 nan 8.310 nan 0.000 0.531 40 V N 2.838 122.727 119.914 -0.041 0.000 2.715 40 V HA 0.106 4.226 4.120 -0.000 0.000 0.299 40 V C 1.342 177.432 176.094 -0.006 0.000 1.054 40 V CA -0.127 62.162 62.300 -0.018 0.000 1.077 40 V CB 0.657 32.474 31.823 -0.009 0.000 0.972 40 V HN 0.472 nan 8.190 nan 0.000 0.484 41 E N 1.415 121.620 120.200 0.008 0.000 2.448 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.203 41 E C -0.387 176.226 176.600 0.021 0.000 1.046 41 E CA 0.757 57.167 56.400 0.017 0.000 0.871 41 E CB -0.214 29.506 29.700 0.033 0.000 0.790 41 E HN 0.932 nan 8.360 nan 0.000 0.545 42 D N -2.353 118.058 120.400 0.018 0.000 10.405 42 D HA -0.097 4.543 4.640 -0.000 0.000 0.309 42 D C 0.636 176.958 176.300 0.037 0.000 2.986 42 D CA 1.000 55.012 54.000 0.020 0.000 2.704 42 D CB -0.663 40.146 40.800 0.014 0.000 1.147 42 D HN 0.224 nan 8.370 nan 0.000 0.881 43 G N 1.017 109.836 108.800 0.033 0.000 2.245 43 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.264 43 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.264 43 G C 0.524 175.457 174.900 0.056 0.000 0.985 43 G CA 0.637 45.769 45.100 0.054 0.000 0.625 43 G HN 0.813 nan 8.290 nan 0.000 0.536 44 T N 3.580 118.153 114.554 0.032 0.000 2.761 44 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 44 T C -2.185 172.438 174.700 -0.127 0.000 0.934 44 T CA -0.612 61.477 62.100 -0.017 0.000 1.091 44 T CB 1.708 70.595 68.868 0.033 0.000 0.896 44 T HN 0.092 nan 8.240 nan 0.000 0.515 45 P HA 0.075 nan 4.420 nan 0.000 0.264 45 P C 0.711 177.954 177.300 -0.094 0.000 1.193 45 P CA -0.134 62.808 63.100 -0.263 0.000 0.763 45 P CB 0.545 31.972 31.700 -0.456 0.000 0.810 46 V N 1.737 121.652 119.914 0.002 0.000 3.473 46 V HA 0.362 4.482 4.120 -0.000 0.000 0.253 46 V C 0.236 176.433 176.094 0.172 0.000 1.340 46 V CA 0.446 62.825 62.300 0.131 0.000 1.103 46 V CB 0.060 32.007 31.823 0.206 0.000 0.881 46 V HN 0.315 nan 8.190 nan 0.000 0.451 47 L N 1.421 122.659 121.223 0.025 0.000 2.431 47 L HA 0.894 5.234 4.340 -0.000 0.000 0.266 47 L C -1.139 175.681 176.870 -0.083 0.000 0.978 47 L CA -0.309 54.429 54.840 -0.170 0.000 0.822 47 L CB 2.073 43.913 42.059 -0.364 0.000 1.310 47 L HN 0.313 nan 8.230 nan 0.000 0.409 48 A N 5.789 128.516 122.820 -0.154 0.000 2.359 48 A HA 0.745 5.065 4.320 -0.000 0.000 0.303 48 A C -1.497 176.040 177.584 -0.078 0.000 1.066 48 A CA -0.436 51.550 52.037 -0.086 0.000 0.730 48 A CB 1.627 20.553 19.000 -0.123 0.000 1.211 48 A HN 0.702 nan 8.150 nan 0.000 0.439 49 I N 1.745 122.313 120.570 -0.004 0.000 2.730 49 I HA 0.699 4.869 4.170 -0.000 0.000 0.298 49 I C 0.453 176.603 176.117 0.055 0.000 1.089 49 I CA -0.711 60.583 61.300 -0.010 0.000 1.041 49 I CB 2.078 40.045 38.000 -0.055 0.000 1.235 49 I HN 0.753 nan 8.210 nan 0.000 0.423 50 G N 5.681 114.527 108.800 0.076 0.000 2.415 50 G HA2 0.493 4.453 3.960 -0.000 0.000 0.269 50 G HA3 0.493 4.453 3.960 -0.000 0.000 0.269 50 G C -0.313 174.723 174.900 0.226 0.000 1.209 50 G CA -0.334 44.851 45.100 0.143 0.000 0.835 50 G HN 0.626 nan 8.290 nan 0.000 0.534 51 V N 0.523 120.589 119.914 0.253 0.000 3.234 51 V HA 0.491 4.611 4.120 -0.000 0.000 0.317 51 V C 1.478 177.780 176.094 0.348 0.000 1.081 51 V CA -0.382 62.125 62.300 0.345 0.000 1.037 51 V CB 1.511 33.515 31.823 0.303 0.000 1.148 51 V HN 0.869 nan 8.190 nan 0.000 0.453 52 E N 1.110 121.547 120.200 0.394 0.000 2.136 52 E HA -0.289 4.061 4.350 -0.000 0.000 0.208 52 E C 2.044 178.652 176.600 0.013 0.000 1.035 52 E CA 2.579 59.026 56.400 0.079 0.000 0.838 52 E CB -0.159 29.604 29.700 0.105 0.000 0.748 52 E HN 1.037 nan 8.360 nan 0.000 0.459 53 S N -1.816 113.911 115.700 0.045 0.000 2.447 53 S HA 0.022 4.492 4.470 -0.000 0.000 0.233 53 S C 1.621 176.219 174.600 -0.003 0.000 1.006 53 S CA 1.038 59.235 58.200 -0.005 0.000 0.957 53 S CB 0.433 63.605 63.200 -0.046 0.000 0.773 53 S HN 0.578 nan 8.310 nan 0.000 0.507 54 G N 0.354 109.176 108.800 0.037 0.000 2.255 54 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.196 54 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.196 54 G C -0.268 174.661 174.900 0.048 0.000 0.998 54 G CA -0.004 45.125 45.100 0.048 0.000 0.656 54 G HN 0.502 nan 8.290 nan 0.000 0.490 55 D N 0.855 121.266 120.400 0.017 0.000 2.384 55 D HA 0.650 5.290 4.640 -0.000 0.000 0.244 55 D C 0.666 177.049 176.300 0.137 0.000 1.251 55 D CA 1.060 55.072 54.000 0.019 0.000 0.961 55 D CB 1.216 41.912 40.800 -0.173 0.000 1.116 55 D HN 0.869 nan 8.370 nan 0.000 0.484 56 A N 0.258 123.193 122.820 0.192 0.000 2.414 56 A HA 0.666 4.986 4.320 -0.000 0.000 0.306 56 A C -0.358 177.324 177.584 0.163 0.000 1.054 56 A CA -0.764 51.370 52.037 0.162 0.000 0.724 56 A CB 0.873 19.922 19.000 0.082 0.000 1.267 56 A HN 0.504 nan 8.150 nan 0.000 0.418 57 I N -0.515 120.083 120.570 0.047 0.000 2.707 57 I HA 0.874 5.044 4.170 -0.000 0.000 0.309 57 I C -0.867 175.110 176.117 -0.235 0.000 1.001 57 I CA -1.082 60.118 61.300 -0.167 0.000 1.129 57 I CB 1.820 39.660 38.000 -0.267 0.000 1.308 57 I HN 0.254 nan 8.210 nan 0.000 0.466 58 V N 3.670 123.332 119.914 -0.420 0.000 2.680 58 V HA 0.554 4.674 4.120 -0.000 0.000 0.309 58 V C -0.724 175.018 176.094 -0.587 0.000 1.052 58 V CA -0.390 61.700 62.300 -0.351 0.000 0.908 58 V CB 1.696 33.369 31.823 -0.251 0.000 1.001 58 V HN 0.584 nan 8.190 nan 0.000 0.431 59 F N 1.428 121.291 119.950 -0.145 0.000 2.577 59 F HA 0.630 5.157 4.527 -0.000 0.000 0.318 59 F C 0.148 175.890 175.800 -0.097 0.000 1.065 59 F CA -0.949 56.982 58.000 -0.116 0.000 0.929 59 F CB 1.621 40.556 39.000 -0.108 0.000 1.237 59 F HN 0.690 nan 8.300 nan 0.000 0.468 60 D N -0.375 120.098 120.400 0.122 0.000 2.529 60 D HA 0.216 4.856 4.640 -0.000 0.000 0.273 60 D C 0.698 177.050 176.300 0.087 0.000 1.197 60 D CA -0.769 53.265 54.000 0.057 0.000 1.070 60 D CB 0.472 41.285 40.800 0.022 0.000 1.134 60 D HN 0.618 nan 8.370 nan 0.000 0.590 61 K N -0.696 119.737 120.400 0.055 0.000 2.442 61 K HA -0.132 4.188 4.320 -0.000 0.000 0.198 61 K C 0.163 176.780 176.600 0.028 0.000 1.044 61 K CA 1.145 57.460 56.287 0.046 0.000 0.948 61 K CB -0.607 31.900 32.500 0.013 0.000 0.762 61 K HN 0.360 nan 8.250 nan 0.000 0.472 62 N N 0.449 119.169 118.700 0.033 0.000 2.251 62 N HA 0.224 4.964 4.740 -0.000 0.000 0.217 62 N C -0.507 175.024 175.510 0.035 0.000 1.124 62 N CA 0.316 53.378 53.050 0.020 0.000 0.843 62 N CB 1.045 39.542 38.487 0.016 0.000 1.024 62 N HN 0.339 nan 8.380 nan 0.000 0.501 63 A N 0.682 123.538 122.820 0.060 0.000 2.860 63 A HA -0.274 4.046 4.320 -0.000 0.000 0.267 63 A C 0.301 178.021 177.584 0.227 0.000 1.421 63 A CA 0.782 52.861 52.037 0.071 0.000 0.831 63 A CB -1.976 16.994 19.000 -0.050 0.000 1.041 63 A HN 0.555 nan 8.150 nan 0.000 0.623 64 Q N -0.508 119.411 119.800 0.198 0.000 2.257 64 Q HA 0.508 4.848 4.340 -0.000 0.000 0.255 64 Q C 0.281 176.329 176.000 0.080 0.000 0.920 64 Q CA -0.828 55.053 55.803 0.130 0.000 0.927 64 Q CB 0.761 29.528 28.738 0.049 0.000 1.229 64 Q HN 0.577 nan 8.270 nan 0.000 0.433 65 R N 4.097 124.558 120.500 -0.064 0.000 2.442 65 R HA 0.218 4.558 4.340 -0.000 0.000 0.291 65 R C -0.602 175.534 176.300 -0.274 0.000 1.069 65 R CA -0.070 55.787 56.100 -0.405 0.000 1.022 65 R CB 0.424 30.444 30.300 -0.468 0.000 0.976 65 R HN 0.618 nan 8.270 nan 0.000 0.443 66 I N 5.719 126.099 120.570 -0.318 0.000 2.312 66 I HA -0.002 4.168 4.170 -0.000 0.000 0.291 66 I C 1.104 177.103 176.117 -0.197 0.000 1.031 66 I CA -0.184 60.998 61.300 -0.197 0.000 1.293 66 I CB 1.714 39.602 38.000 -0.186 0.000 1.403 66 I HN 0.593 nan 8.210 nan 0.000 0.484 67 V N 6.985 126.818 119.914 -0.134 0.000 2.599 67 V HA 0.274 4.394 4.120 -0.000 0.000 0.245 67 V C 0.818 176.875 176.094 -0.061 0.000 1.046 67 V CA 1.153 63.377 62.300 -0.127 0.000 1.065 67 V CB 0.497 32.259 31.823 -0.102 0.000 0.703 67 V HN 0.763 nan 8.190 nan 0.000 0.464 68 A N -0.835 121.981 122.820 -0.007 0.000 2.398 68 A HA 0.721 5.041 4.320 -0.000 0.000 0.301 68 A C -1.741 175.919 177.584 0.127 0.000 1.041 68 A CA -0.424 51.636 52.037 0.039 0.000 0.711 68 A CB 1.321 20.331 19.000 0.015 0.000 1.240 68 A HN 0.557 nan 8.150 nan 0.000 0.420 69 Y N 1.890 122.170 120.300 -0.034 0.000 2.287 69 Y HA 0.373 4.922 4.550 -0.000 0.000 0.321 69 Y C -0.427 175.464 175.900 -0.016 0.000 1.173 69 Y CA -0.429 57.656 58.100 -0.027 0.000 1.124 69 Y CB 1.280 39.720 38.460 -0.033 0.000 1.201 69 Y HN 0.712 nan 8.280 nan 0.000 0.421 70 K N 4.127 124.350 120.400 -0.295 0.000 2.382 70 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 70 K C 0.058 176.519 176.600 -0.231 0.000 1.009 70 K CA -0.127 56.032 56.287 -0.213 0.000 0.970 70 K CB 0.621 33.000 32.500 -0.202 0.000 0.934 70 K HN 0.753 nan 8.250 nan 0.000 0.479 71 E N 2.579 122.742 120.200 -0.061 0.000 2.696 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.270 71 E C -0.781 175.802 176.600 -0.028 0.000 0.958 71 E CA 0.916 57.318 56.400 0.003 0.000 0.964 71 E CB 0.473 30.179 29.700 0.011 0.000 0.948 71 E HN 0.418 nan 8.360 nan 0.000 0.472 72 K N 2.420 122.856 120.400 0.060 0.000 2.587 72 K HA 0.243 4.563 4.320 -0.000 0.000 0.256 72 K C -1.726 174.930 176.600 0.093 0.000 0.974 72 K CA -0.530 55.793 56.287 0.061 0.000 0.855 72 K CB 1.483 34.034 32.500 0.086 0.000 1.292 72 K HN 0.441 nan 8.250 nan 0.000 0.444 73 S N 1.415 117.151 115.700 0.061 0.000 2.681 73 S HA 0.700 5.170 4.470 -0.000 0.000 0.299 73 S C -1.105 173.529 174.600 0.057 0.000 1.113 73 S CA -0.713 57.523 58.200 0.061 0.000 1.013 73 S CB 1.858 65.084 63.200 0.044 0.000 1.076 73 S HN 0.353 nan 8.310 nan 0.000 0.534 74 V N 1.816 121.764 119.914 0.057 0.000 2.711 74 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 74 V C -0.502 175.618 176.094 0.043 0.000 1.097 74 V CA -0.794 61.537 62.300 0.050 0.000 0.906 74 V CB 1.906 33.765 31.823 0.060 0.000 1.015 74 V HN 0.784 nan 8.190 nan 0.000 0.427 75 K N 3.010 123.429 120.400 0.031 0.000 2.159 75 K HA 0.852 5.172 4.320 -0.000 0.000 0.266 75 K C -0.007 176.604 176.600 0.019 0.000 0.975 75 K CA -0.133 56.168 56.287 0.023 0.000 0.865 75 K CB 1.775 34.285 32.500 0.017 0.000 1.087 75 K HN 0.885 nan 8.250 nan 0.000 0.446 76 A N 2.421 125.249 122.820 0.013 0.000 2.452 76 A HA 0.232 4.552 4.320 -0.000 0.000 0.285 76 A C 0.761 178.343 177.584 -0.004 0.000 1.209 76 A CA -0.288 51.753 52.037 0.007 0.000 0.940 76 A CB 0.423 19.426 19.000 0.004 0.000 1.440 76 A HN 0.951 nan 8.150 nan 0.000 0.480 77 E N -0.816 119.378 120.200 -0.010 0.000 2.152 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 77 E C 0.682 177.264 176.600 -0.031 0.000 0.983 77 E CA 1.262 57.653 56.400 -0.015 0.000 0.818 77 E CB -0.255 29.438 29.700 -0.012 0.000 0.758 77 E HN 0.566 nan 8.360 nan 0.000 0.467 78 D N 0.548 120.919 120.400 -0.049 0.000 2.315 78 D HA -0.135 4.505 4.640 -0.000 0.000 0.211 78 D C 1.511 177.786 176.300 -0.042 0.000 0.977 78 D CA 1.867 55.827 54.000 -0.067 0.000 0.894 78 D CB -0.191 40.555 40.800 -0.091 0.000 0.910 78 D HN 0.474 nan 8.370 nan 0.000 0.490 79 G N -0.707 108.078 108.800 -0.025 0.000 2.268 79 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.240 79 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.240 79 G C 0.492 175.386 174.900 -0.009 0.000 1.010 79 G CA 0.756 45.847 45.100 -0.015 0.000 0.618 79 G HN 0.737 nan 8.290 nan 0.000 0.516 80 S N -0.174 115.518 115.700 -0.014 0.000 2.600 80 S HA 0.689 5.159 4.470 -0.000 0.000 0.265 80 S C 0.291 174.896 174.600 0.009 0.000 1.325 80 S CA 0.218 58.416 58.200 -0.005 0.000 1.002 80 S CB 2.035 65.227 63.200 -0.014 0.000 0.921 80 S HN 1.972 nan 8.310 nan 0.000 0.554 81 V N -1.065 118.861 119.914 0.020 0.000 2.789 81 V HA 0.890 5.010 4.120 -0.000 0.000 0.311 81 V C -0.329 175.797 176.094 0.053 0.000 1.073 81 V CA -0.554 61.766 62.300 0.034 0.000 0.921 81 V CB 1.507 33.349 31.823 0.031 0.000 1.009 81 V HN 1.245 nan 8.190 nan 0.000 0.426 82 S N 2.929 118.672 115.700 0.072 0.000 2.501 82 S HA 0.928 5.398 4.470 -0.000 0.000 0.301 82 S C -0.642 174.015 174.600 0.095 0.000 1.096 82 S CA -0.681 57.583 58.200 0.107 0.000 1.063 82 S CB 1.621 64.909 63.200 0.147 0.000 1.042 82 S HN 1.346 nan 8.310 nan 0.000 0.494 83 V N 1.886 121.860 119.914 0.099 0.000 2.735 83 V HA 0.715 4.835 4.120 -0.000 0.000 0.310 83 V C -0.829 175.315 176.094 0.083 0.000 1.061 83 V CA -0.724 61.628 62.300 0.087 0.000 0.913 83 V CB 1.896 33.763 31.823 0.073 0.000 1.005 83 V HN 0.876 nan 8.190 nan 0.000 0.428 84 V N 3.452 123.429 119.914 0.106 0.000 2.623 84 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 84 V C -0.692 175.519 176.094 0.194 0.000 1.054 84 V CA -0.415 61.941 62.300 0.093 0.000 0.882 84 V CB 1.727 33.566 31.823 0.027 0.000 1.002 84 V HN 0.954 nan 8.190 nan 0.000 0.424 85 Q N 3.225 123.111 119.800 0.142 0.000 2.263 85 Q HA 0.657 4.997 4.340 -0.000 0.000 0.262 85 Q C -2.213 173.861 176.000 0.124 0.000 0.984 85 Q CA -0.361 55.548 55.803 0.177 0.000 0.813 85 Q CB 2.651 31.451 28.738 0.104 0.000 1.299 85 Q HN 0.595 nan 8.270 nan 0.000 0.428 86 V N 3.342 123.349 119.914 0.155 0.000 2.459 86 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 86 V C -0.613 175.526 176.094 0.074 0.000 1.029 86 V CA -0.552 61.794 62.300 0.077 0.000 0.874 86 V CB 1.690 33.526 31.823 0.022 0.000 0.985 86 V HN 0.776 nan 8.190 nan 0.000 0.438 87 E N 4.041 124.279 120.200 0.064 0.000 2.260 87 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 87 E C -0.046 176.599 176.600 0.075 0.000 0.887 87 E CA -0.551 55.885 56.400 0.060 0.000 0.777 87 E CB 0.969 30.707 29.700 0.063 0.000 1.205 87 E HN 0.736 nan 8.360 nan 0.000 0.414 88 N N 3.415 122.138 118.700 0.040 0.000 2.754 88 N HA -0.232 4.508 4.740 -0.000 0.000 0.248 88 N C 0.479 175.978 175.510 -0.018 0.000 1.093 88 N CA 2.009 55.085 53.050 0.043 0.000 0.699 88 N CB -1.127 37.423 38.487 0.105 0.000 1.016 88 N HN 0.950 nan 8.380 nan 0.000 0.552 89 G N -2.846 105.864 108.800 -0.150 0.000 2.199 89 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.254 89 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.254 89 G C 0.041 174.505 174.900 -0.726 0.000 0.982 89 G CA 0.369 45.202 45.100 -0.446 0.000 0.632 89 G HN 0.436 nan 8.290 nan 0.000 0.529 90 F N -0.212 119.709 119.950 -0.048 0.000 2.576 90 F HA 0.681 5.208 4.527 -0.000 0.000 0.313 90 F C 0.545 176.324 175.800 -0.036 0.000 1.078 90 F CA -1.102 56.871 58.000 -0.045 0.000 0.921 90 F CB 1.763 40.749 39.000 -0.022 0.000 1.232 90 F HN 0.070 nan 8.300 nan 0.000 0.459 91 M N 2.875 122.567 119.600 0.153 0.000 2.246 91 M HA 0.099 4.579 4.480 -0.000 0.000 0.350 91 M C 0.247 176.600 176.300 0.088 0.000 1.406 91 M CA 0.230 55.574 55.300 0.074 0.000 1.089 91 M CB 0.799 33.420 32.600 0.034 0.000 1.782 91 M HN 0.688 nan 8.290 nan 0.000 0.457 92 K N 2.670 123.113 120.400 0.072 0.000 2.276 92 K HA 0.224 4.544 4.320 -0.000 0.000 0.198 92 K C -0.327 176.305 176.600 0.053 0.000 1.052 92 K CA 0.996 57.321 56.287 0.063 0.000 0.984 92 K CB 0.689 33.226 32.500 0.062 0.000 0.836 92 K HN 0.722 nan 8.250 nan 0.000 0.490 93 Q N -1.225 118.607 119.800 0.054 0.000 2.345 93 Q HA 0.572 4.912 4.340 -0.000 0.000 0.275 93 Q C -0.703 175.322 176.000 0.040 0.000 1.063 93 Q CA -0.592 55.242 55.803 0.053 0.000 0.819 93 Q CB 2.522 31.296 28.738 0.059 0.000 1.356 93 Q HN 0.249 nan 8.270 nan 0.000 0.418 94 G N 1.215 110.044 108.800 0.049 0.000 2.315 94 G HA2 0.027 3.987 3.960 -0.000 0.000 0.296 94 G HA3 0.027 3.987 3.960 -0.000 0.000 0.296 94 G C -1.720 173.219 174.900 0.065 0.000 1.289 94 G CA -0.650 44.459 45.100 0.015 0.000 0.996 94 G HN 0.833 nan 8.290 nan 0.000 0.487 95 H N -0.717 118.373 119.070 0.033 0.000 2.985 95 H HA 0.721 5.277 4.556 -0.000 0.000 0.360 95 H C -0.377 174.964 175.328 0.021 0.000 1.221 95 H CA -0.925 55.143 56.048 0.033 0.000 1.121 95 H CB 1.207 30.993 29.762 0.040 0.000 1.854 95 H HN 0.701 nan 8.280 nan 0.000 0.551 96 R N 0.200 120.798 120.500 0.164 0.000 2.582 96 R HA 0.457 4.797 4.340 -0.000 0.000 0.271 96 R C 0.353 176.737 176.300 0.141 0.000 1.078 96 R CA 0.626 56.769 56.100 0.072 0.000 1.127 96 R CB 0.745 31.084 30.300 0.065 0.000 1.038 96 R HN 1.008 nan 8.270 nan 0.000 0.500 97 G N 1.132 109.915 108.800 -0.028 0.000 2.466 97 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.316 97 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.316 97 G C -1.427 173.383 174.900 -0.151 0.000 1.270 97 G CA -0.875 44.180 45.100 -0.075 0.000 0.982 97 G HN 0.579 nan 8.290 nan 0.000 0.506 98 W N 0.321 121.692 121.300 0.119 0.000 2.308 98 W HA 0.518 5.178 4.660 -0.000 0.000 0.324 98 W C 1.545 178.124 176.519 0.101 0.000 1.387 98 W CA -0.386 57.012 57.345 0.087 0.000 1.250 98 W CB 0.451 29.968 29.460 0.096 0.000 1.257 98 W HN 0.402 nan 8.180 nan 0.000 0.554 99 L N 3.954 125.314 121.223 0.228 0.000 2.628 99 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 99 L C 0.090 177.049 176.870 0.149 0.000 1.137 99 L CA 0.019 54.909 54.840 0.084 0.000 0.909 99 L CB -0.473 41.549 42.059 -0.062 0.000 1.137 99 L HN 0.163 nan 8.230 nan 0.000 0.470 100 V N -0.842 119.204 119.914 0.220 0.000 2.876 100 V HA 0.223 4.343 4.120 -0.000 0.000 0.312 100 V C -0.993 175.176 176.094 0.125 0.000 1.085 100 V CA -0.852 61.531 62.300 0.138 0.000 0.945 100 V CB 2.921 34.800 31.823 0.093 0.000 1.017 100 V HN -0.049 nan 8.190 nan 0.000 0.428 101 D N 2.735 123.181 120.400 0.076 0.000 2.343 101 D HA 0.324 4.964 4.640 -0.000 0.000 0.255 101 D C 0.563 176.856 176.300 -0.011 0.000 1.187 101 D CA 0.305 54.340 54.000 0.058 0.000 0.875 101 D CB 0.998 41.833 40.800 0.058 0.000 1.136 101 D HN 0.405 nan 8.370 nan 0.000 0.469 102 L N 2.379 123.580 121.223 -0.037 0.000 2.547 102 L HA 0.065 4.405 4.340 -0.000 0.000 0.218 102 L C 2.324 179.164 176.870 -0.050 0.000 1.048 102 L CA 0.489 55.265 54.840 -0.107 0.000 0.859 102 L CB -0.344 41.567 42.059 -0.247 0.000 1.128 102 L HN 0.492 nan 8.230 nan 0.000 0.483 103 T N -2.404 112.170 114.554 0.034 0.000 3.055 103 T HA 0.256 4.606 4.350 -0.000 0.000 0.265 103 T C 1.325 176.033 174.700 0.013 0.000 1.111 103 T CA 0.501 62.645 62.100 0.074 0.000 1.118 103 T CB -0.083 68.932 68.868 0.244 0.000 0.909 103 T HN 0.457 nan 8.240 nan 0.000 0.501 104 G N 2.872 111.692 108.800 0.032 0.000 2.547 104 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 104 G C 0.428 175.386 174.900 0.096 0.000 1.209 104 G CA 0.335 45.458 45.100 0.038 0.000 0.959 104 G HN 0.835 nan 8.290 nan 0.000 0.563 105 E N -0.230 120.021 120.200 0.084 0.000 2.444 105 E HA 0.419 4.769 4.350 -0.000 0.000 0.191 105 E C 0.947 177.541 176.600 -0.010 0.000 1.041 105 E CA -0.367 56.093 56.400 0.100 0.000 0.883 105 E CB 0.285 30.073 29.700 0.146 0.000 1.024 105 E HN 0.428 nan 8.360 nan 0.000 0.470 106 L N 3.076 124.323 121.223 0.040 0.000 2.328 106 L HA 0.256 4.596 4.340 -0.000 0.000 0.280 106 L C -0.410 176.558 176.870 0.164 0.000 1.111 106 L CA -0.720 54.171 54.840 0.085 0.000 0.909 106 L CB 0.764 42.881 42.059 0.098 0.000 1.277 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 V N 0.358 120.318 119.914 0.077 0.000 3.019 107 V HA 0.883 5.003 4.120 -0.000 0.000 0.317 107 V C 0.741 176.874 176.094 0.065 0.000 1.094 107 V CA 0.005 62.364 62.300 0.099 0.000 1.000 107 V CB 1.439 33.305 31.823 0.073 0.000 1.060 107 V HN 0.792 nan 8.190 nan 0.000 0.443 108 G N 0.093 108.925 108.800 0.054 0.000 2.160 108 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 108 G C 0.116 175.000 174.900 -0.027 0.000 1.022 108 G CA 0.128 45.238 45.100 0.017 0.000 0.741 108 G HN 1.138 nan 8.290 nan 0.000 0.508 109 C N -0.202 119.059 119.300 -0.065 0.000 2.345 109 C HA 0.834 5.293 4.460 -0.000 0.000 0.370 109 C C 0.995 175.845 174.990 -0.234 0.000 1.209 109 C CA -0.194 58.732 59.018 -0.154 0.000 2.133 109 C CB 1.909 29.503 27.740 -0.244 0.000 2.293 109 C HN 0.490 nan 8.230 nan 0.000 0.544 110 S N 1.677 117.242 115.700 -0.224 0.000 2.060 110 S HA 0.273 4.742 4.470 -0.000 0.000 0.156 110 S C -2.736 171.775 174.600 -0.149 0.000 1.690 110 S CA -0.396 57.690 58.200 -0.191 0.000 1.238 110 S CB 0.106 63.199 63.200 -0.177 0.000 1.150 110 S HN 0.582 nan 8.310 nan 0.000 0.437 111 P HA -0.051 nan 4.420 nan 0.000 0.260 111 P C 0.157 177.385 177.300 -0.121 0.000 1.172 111 P CA 0.089 62.954 63.100 -0.392 0.000 0.760 111 P CB 0.397 31.511 31.700 -0.977 0.000 0.773 112 V N 5.603 125.474 119.914 -0.073 0.000 2.599 112 V HA -0.036 4.084 4.120 -0.000 0.000 0.300 112 V C 1.142 177.220 176.094 -0.026 0.000 1.034 112 V CA 0.661 62.893 62.300 -0.114 0.000 1.115 112 V CB 0.944 32.584 31.823 -0.304 0.000 0.934 112 V HN 0.419 nan 8.190 nan 0.000 0.485 113 V N 6.133 126.050 119.914 0.005 0.000 3.431 113 V HA 0.698 4.818 4.120 -0.000 0.000 0.253 113 V C 0.660 176.758 176.094 0.007 0.000 1.184 113 V CA 1.117 63.424 62.300 0.011 0.000 1.104 113 V CB 0.282 32.101 31.823 -0.006 0.000 0.799 113 V HN 1.340 nan 8.190 nan 0.000 0.462 114 A N -0.325 122.517 122.820 0.038 0.000 2.515 114 A HA 0.677 4.997 4.320 -0.000 0.000 0.292 114 A C -1.221 176.440 177.584 0.127 0.000 1.065 114 A CA -0.375 51.694 52.037 0.053 0.000 0.641 114 A CB 1.105 20.112 19.000 0.011 0.000 1.306 114 A HN 0.224 nan 8.150 nan 0.000 0.441 115 E N -0.197 120.089 120.200 0.143 0.000 2.256 115 E HA 0.689 5.039 4.350 -0.000 0.000 0.268 115 E C -2.070 174.703 176.600 0.289 0.000 0.877 115 E CA -0.397 56.114 56.400 0.185 0.000 0.757 115 E CB 1.567 31.303 29.700 0.061 0.000 1.183 115 E HN 0.892 nan 8.360 nan 0.000 0.418 116 F N 2.384 122.436 119.950 0.170 0.000 2.641 116 F HA 0.471 4.998 4.527 -0.000 0.000 0.308 116 F C 0.582 176.468 175.800 0.143 0.000 1.105 116 F CA 0.262 58.330 58.000 0.114 0.000 0.964 116 F CB 1.979 41.001 39.000 0.036 0.000 1.294 116 F HN 0.608 nan 8.300 nan 0.000 0.442 117 G N 2.463 110.768 108.800 -0.825 0.000 2.309 117 G HA2 0.100 4.060 3.960 -0.000 0.000 0.286 117 G HA3 0.100 4.060 3.960 -0.000 0.000 0.286 117 G C 1.147 175.854 174.900 -0.321 0.000 1.002 117 G CA 1.208 45.960 45.100 -0.580 0.000 0.786 117 G HN 2.385 nan 8.290 nan 0.000 0.511 118 G N -2.142 106.486 108.800 -0.287 0.000 2.157 118 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 118 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 118 G C 0.015 174.582 174.900 -0.555 0.000 0.982 118 G CA 0.643 45.514 45.100 -0.382 0.000 0.650 118 G HN 1.317 nan 8.290 nan 0.000 0.527 119 H N -0.296 118.700 119.070 -0.123 0.000 2.637 119 H HA 0.498 5.054 4.556 -0.000 0.000 0.363 119 H C 0.203 175.449 175.328 -0.136 0.000 1.131 119 H CA -0.677 55.227 56.048 -0.240 0.000 1.183 119 H CB 1.304 30.690 29.762 -0.626 0.000 1.637 119 H HN 0.210 nan 8.280 nan 0.000 0.531 120 R N 1.906 122.358 120.500 -0.080 0.000 2.349 120 R HA 0.305 4.645 4.340 -0.000 0.000 0.299 120 R C -0.835 175.381 176.300 -0.141 0.000 1.027 120 R CA -0.413 55.607 56.100 -0.134 0.000 0.958 120 R CB 0.864 30.892 30.300 -0.454 0.000 1.047 120 R HN 0.462 nan 8.270 nan 0.000 0.468 121 Y N 0.279 120.613 120.300 0.057 0.000 2.409 121 Y HA 0.449 4.999 4.550 -0.000 0.000 0.339 121 Y C 0.428 176.412 175.900 0.139 0.000 1.033 121 Y CA -0.748 57.437 58.100 0.141 0.000 1.094 121 Y CB 1.962 40.472 38.460 0.083 0.000 1.210 121 Y HN 0.617 nan 8.280 nan 0.000 0.456 122 A N 1.598 124.614 122.820 0.327 0.000 2.302 122 A HA 0.606 4.926 4.320 -0.000 0.000 0.285 122 A C 0.099 177.740 177.584 0.094 0.000 1.105 122 A CA -0.434 51.737 52.037 0.223 0.000 0.816 122 A CB 0.174 19.251 19.000 0.129 0.000 1.067 122 A HN 0.777 nan 8.150 nan 0.000 0.489 123 S N 0.387 116.097 115.700 0.017 0.000 2.686 123 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 123 S C 0.722 175.304 174.600 -0.030 0.000 1.194 123 S CA 0.171 58.358 58.200 -0.020 0.000 0.990 123 S CB 0.686 63.848 63.200 -0.063 0.000 1.029 123 S HN 2.695 nan 8.310 nan 0.000 0.560 124 G N 0.028 108.818 108.800 -0.018 0.000 2.451 124 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.208 124 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.208 124 G C -0.699 174.198 174.900 -0.004 0.000 1.248 124 G CA -0.198 44.896 45.100 -0.011 0.000 0.989 124 G HN 1.120 nan 8.290 nan 0.000 0.559 125 M N 0.282 119.878 119.600 -0.007 0.000 2.300 125 M HA 0.691 5.171 4.480 -0.000 0.000 0.348 125 M C -0.730 175.564 176.300 -0.010 0.000 1.151 125 M CA -0.818 54.477 55.300 -0.008 0.000 1.046 125 M CB 1.753 34.350 32.600 -0.004 0.000 1.647 125 M HN 0.611 nan 8.290 nan 0.000 0.451 126 V N 6.693 126.598 119.914 -0.014 0.000 2.407 126 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 126 V C -0.325 175.759 176.094 -0.017 0.000 1.018 126 V CA -0.580 61.711 62.300 -0.016 0.000 0.842 126 V CB 1.453 33.262 31.823 -0.024 0.000 0.996 126 V HN 0.794 nan 8.190 nan 0.000 0.426 127 I N 4.937 125.505 120.570 -0.003 0.000 2.353 127 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 127 I C -0.461 175.664 176.117 0.013 0.000 0.992 127 I CA -0.657 60.649 61.300 0.010 0.000 1.268 127 I CB 1.972 39.987 38.000 0.024 0.000 1.387 127 I HN 0.280 nan 8.210 nan 0.000 0.478 128 V N 5.967 125.886 119.914 0.009 0.000 2.347 128 V HA 0.483 4.603 4.120 -0.000 0.000 0.280 128 V C 0.076 176.230 176.094 0.099 0.000 1.021 128 V CA -0.078 62.236 62.300 0.024 0.000 0.847 128 V CB 1.299 33.068 31.823 -0.089 0.000 0.990 128 V HN 0.886 nan 8.190 nan 0.000 0.444 129 T N 2.792 117.446 114.554 0.167 0.000 2.598 129 T HA 0.885 5.235 4.350 -0.000 0.000 0.289 129 T C -0.288 174.516 174.700 0.173 0.000 1.056 129 T CA 0.376 62.570 62.100 0.157 0.000 1.088 129 T CB 1.621 70.544 68.868 0.091 0.000 1.519 129 T HN 1.633 nan 8.240 nan 0.000 0.488 130 G N 0.917 109.773 108.800 0.092 0.000 2.381 130 G HA2 0.267 4.227 3.960 -0.000 0.000 0.672 130 G HA3 0.267 4.227 3.960 -0.000 0.000 0.672 130 G C -1.593 173.316 174.900 0.015 0.000 1.324 130 G CA -0.235 44.886 45.100 0.036 0.000 0.975 130 G HN 0.673 nan 8.290 nan 0.000 0.593 131 K N -0.101 120.286 120.400 -0.021 0.000 2.259 131 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 131 K C 0.413 176.981 176.600 -0.053 0.000 0.936 131 K CA 0.289 56.563 56.287 -0.021 0.000 0.810 131 K CB 1.709 34.198 32.500 -0.017 0.000 1.143 131 K HN 2.392 nan 8.250 nan 0.000 0.427 132 G N 1.788 110.564 108.800 -0.040 0.000 2.357 132 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.289 132 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.289 132 G C -0.455 174.424 174.900 -0.036 0.000 1.302 132 G CA -0.714 44.351 45.100 -0.059 0.000 0.936 132 G HN 0.566 nan 8.290 nan 0.000 0.513 133 N N -0.008 118.668 118.700 -0.040 0.000 2.300 133 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 133 N C 1.235 176.769 175.510 0.040 0.000 1.016 133 N CA 1.027 54.076 53.050 -0.000 0.000 0.876 133 N CB -0.117 38.371 38.487 0.001 0.000 0.979 133 N HN 0.459 nan 8.380 nan 0.000 0.432 134 S N 0.765 116.458 115.700 -0.011 0.000 2.546 134 S HA 0.189 4.659 4.470 -0.000 0.000 0.290 134 S C 0.839 175.611 174.600 0.287 0.000 1.262 134 S CA -0.428 57.833 58.200 0.101 0.000 1.083 134 S CB 0.385 63.433 63.200 -0.253 0.000 0.859 134 S HN 0.288 nan 8.310 nan 0.000 0.495 135 G N 2.785 111.808 108.800 0.371 0.000 2.380 135 G HA2 0.254 4.214 3.960 -0.000 0.000 0.262 135 G HA3 0.254 4.214 3.960 -0.000 0.000 0.262 135 G C 0.529 175.643 174.900 0.358 0.000 1.243 135 G CA -0.605 44.687 45.100 0.319 0.000 0.865 135 G HN 0.606 nan 8.290 nan 0.000 0.513 136 K N 1.235 121.796 120.400 0.267 0.000 2.103 136 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 136 K C 2.757 179.381 176.600 0.040 0.000 1.052 136 K CA 1.374 57.747 56.287 0.144 0.000 0.945 136 K CB -0.261 32.319 32.500 0.134 0.000 0.722 136 K HN 0.475 nan 8.250 nan 0.000 0.443 137 T N 1.451 116.067 114.554 0.104 0.000 2.684 137 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 137 T C -1.032 173.770 174.700 0.171 0.000 1.036 137 T CA 1.478 63.661 62.100 0.137 0.000 1.148 137 T CB -0.870 68.106 68.868 0.180 0.000 0.863 137 T HN 0.126 nan 8.240 nan 0.000 0.436 138 P HA -0.004 nan 4.420 nan 0.000 0.218 138 P C 1.660 178.949 177.300 -0.018 0.000 1.149 138 P CA 0.479 63.670 63.100 0.152 0.000 0.817 138 P CB -0.118 31.750 31.700 0.281 0.000 0.785 139 L N 0.385 121.518 121.223 -0.150 0.000 2.056 139 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 139 L C 2.097 178.742 176.870 -0.375 0.000 1.078 139 L CA 2.084 56.678 54.840 -0.408 0.000 0.749 139 L CB -1.195 40.350 42.059 -0.857 0.000 0.901 139 L HN -0.054 nan 8.230 nan 0.000 0.433 140 V N -2.811 116.921 119.914 -0.303 0.000 2.427 140 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 140 V C 2.531 178.369 176.094 -0.428 0.000 1.051 140 V CA 1.416 63.507 62.300 -0.349 0.000 1.048 140 V CB -1.198 30.443 31.823 -0.303 0.000 0.666 140 V HN 0.440 nan 8.190 nan 0.000 0.456 141 H N 1.010 119.937 119.070 -0.240 0.000 2.389 141 H HA 0.127 4.683 4.556 -0.000 0.000 0.299 141 H C 2.520 177.612 175.328 -0.394 0.000 1.081 141 H CA 1.890 57.768 56.048 -0.284 0.000 1.345 141 H CB -0.203 29.529 29.762 -0.051 0.000 1.393 141 H HN 0.582 nan 8.280 nan 0.000 0.520 142 A N 0.918 123.621 122.820 -0.195 0.000 1.930 142 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 142 A C 2.442 179.788 177.584 -0.397 0.000 1.175 142 A CA 0.974 52.863 52.037 -0.247 0.000 0.627 142 A CB -0.576 18.294 19.000 -0.216 0.000 0.815 142 A HN 0.256 nan 8.150 nan 0.000 0.443 143 L N -0.049 120.907 121.223 -0.445 0.000 2.156 143 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 143 L C 2.370 178.893 176.870 -0.578 0.000 1.095 143 L CA 1.892 56.424 54.840 -0.513 0.000 0.770 143 L CB -0.967 40.823 42.059 -0.449 0.000 0.914 143 L HN 0.306 nan 8.230 nan 0.000 0.439 144 G N -1.239 107.149 108.800 -0.686 0.000 2.421 144 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 144 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 144 G C 1.508 175.948 174.900 -0.767 0.000 1.171 144 G CA 0.629 45.193 45.100 -0.893 0.000 0.775 144 G HN 0.392 nan 8.290 nan 0.000 0.543 145 E N 1.130 120.907 120.200 -0.705 0.000 2.077 145 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 145 E C 2.806 179.226 176.600 -0.301 0.000 0.989 145 E CA 1.182 57.439 56.400 -0.237 0.000 0.800 145 E CB -0.348 29.302 29.700 -0.084 0.000 0.746 145 E HN 0.277 nan 8.360 nan 0.000 0.452 146 A N 1.087 123.591 122.820 -0.527 0.000 1.898 146 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 146 A C 2.427 179.621 177.584 -0.650 0.000 1.181 146 A CA 1.072 52.598 52.037 -0.851 0.000 0.620 146 A CB -0.563 17.448 19.000 -1.648 0.000 0.819 146 A HN 0.293 nan 8.150 nan 0.000 0.442 147 L N -0.907 119.992 121.223 -0.541 0.000 2.240 147 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 147 L C 2.732 179.475 176.870 -0.211 0.000 1.106 147 L CA 0.706 55.331 54.840 -0.357 0.000 0.793 147 L CB -0.730 41.109 42.059 -0.368 0.000 0.927 147 L HN 0.487 nan 8.230 nan 0.000 0.446 148 G N -0.278 108.409 108.800 -0.189 0.000 2.418 148 G HA2 0.061 4.021 3.960 -0.000 0.000 0.217 148 G HA3 0.061 4.021 3.960 -0.000 0.000 0.217 148 G C 1.270 176.136 174.900 -0.056 0.000 1.158 148 G CA 0.912 45.964 45.100 -0.081 0.000 0.771 148 G HN 0.521 nan 8.290 nan 0.000 0.545 149 G N 0.432 109.193 108.800 -0.066 0.000 2.675 149 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.312 149 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.312 149 G C 1.224 176.129 174.900 0.008 0.000 1.186 149 G CA 0.975 46.066 45.100 -0.016 0.000 0.965 149 G HN 0.539 nan 8.290 nan 0.000 0.548 150 K N 1.448 121.856 120.400 0.014 0.000 2.365 150 K HA 0.150 4.470 4.320 -0.000 0.000 0.197 150 K C -0.018 176.593 176.600 0.018 0.000 1.042 150 K CA 0.783 57.082 56.287 0.020 0.000 0.987 150 K CB 0.076 32.591 32.500 0.025 0.000 0.779 150 K HN 0.452 nan 8.250 nan 0.000 0.484 151 D N 1.126 121.533 120.400 0.013 0.000 2.217 151 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 151 D C -0.218 176.090 176.300 0.013 0.000 1.008 151 D CA -0.306 53.703 54.000 0.016 0.000 0.914 151 D CB 1.256 42.064 40.800 0.014 0.000 1.182 151 D HN -0.159 nan 8.370 nan 0.000 0.451 152 K N 0.373 120.770 120.400 -0.006 0.000 2.168 152 K HA 0.251 4.571 4.320 -0.000 0.000 0.258 152 K C -0.382 176.183 176.600 -0.058 0.000 1.010 152 K CA -0.524 55.727 56.287 -0.060 0.000 0.929 152 K CB 0.630 33.048 32.500 -0.137 0.000 0.998 152 K HN 0.439 nan 8.250 nan 0.000 0.479 153 Y N -1.409 118.808 120.300 -0.138 0.000 2.420 153 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 153 Y C -0.566 175.199 175.900 -0.226 0.000 1.094 153 Y CA -1.453 56.542 58.100 -0.174 0.000 1.126 153 Y CB 1.010 39.380 38.460 -0.150 0.000 1.217 153 Y HN 0.480 nan 8.280 nan 0.000 0.462 154 A N 2.075 124.786 122.820 -0.181 0.000 2.309 154 A HA 0.652 4.972 4.320 -0.000 0.000 0.298 154 A C -0.475 177.082 177.584 -0.046 0.000 1.165 154 A CA -0.569 51.305 52.037 -0.272 0.000 0.821 154 A CB 0.188 18.981 19.000 -0.345 0.000 1.102 154 A HN 0.812 nan 8.150 nan 0.000 0.500 155 T N 2.117 116.630 114.554 -0.069 0.000 2.786 155 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 155 T C -0.546 174.154 174.700 -0.000 0.000 0.992 155 T CA -0.264 61.853 62.100 0.028 0.000 0.954 155 T CB 1.072 70.001 68.868 0.101 0.000 0.934 155 T HN 0.395 nan 8.240 nan 0.000 0.440 156 V N 5.088 125.019 119.914 0.029 0.000 2.370 156 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 156 V C 0.302 176.463 176.094 0.111 0.000 1.023 156 V CA -0.788 61.548 62.300 0.060 0.000 0.857 156 V CB 1.138 33.006 31.823 0.074 0.000 0.985 156 V HN 0.701 nan 8.190 nan 0.000 0.443 157 R N 4.010 124.533 120.500 0.038 0.000 2.460 157 R HA 0.691 5.031 4.340 -0.000 0.000 0.303 157 R C -1.360 175.038 176.300 0.164 0.000 0.968 157 R CA -0.502 55.556 56.100 -0.069 0.000 0.889 157 R CB 1.977 31.881 30.300 -0.660 0.000 1.123 157 R HN 0.590 nan 8.270 nan 0.000 0.455 158 F N 0.003 120.021 119.950 0.113 0.000 2.635 158 F HA 0.355 4.882 4.527 -0.000 0.000 0.314 158 F C 0.377 176.235 175.800 0.095 0.000 1.119 158 F CA -0.184 57.831 58.000 0.026 0.000 1.000 158 F CB 1.911 40.630 39.000 -0.468 0.000 1.278 158 F HN 0.710 nan 8.300 nan 0.000 0.446 159 G N 3.033 111.397 108.800 -0.726 0.000 2.225 159 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 159 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 159 G C -0.354 174.325 174.900 -0.368 0.000 1.024 159 G CA 0.620 45.295 45.100 -0.708 0.000 0.784 159 G HN 0.731 nan 8.290 nan 0.000 0.507 160 E N -0.079 119.902 120.200 -0.365 0.000 2.207 160 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 160 E C -1.903 174.418 176.600 -0.465 0.000 0.927 160 E CA -2.350 53.723 56.400 -0.545 0.000 0.799 160 E CB 1.629 30.741 29.700 -0.981 0.000 1.172 160 E HN 0.013 nan 8.360 nan 0.000 0.404 161 P HA 0.133 nan 4.420 nan 0.000 0.220 161 P C -0.962 176.230 177.300 -0.180 0.000 1.778 161 P CA -0.049 62.936 63.100 -0.193 0.000 0.912 161 P CB -0.087 31.533 31.700 -0.134 0.000 1.861 162 L N 0.230 121.308 121.223 -0.241 0.000 2.279 162 L HA 0.398 4.738 4.340 -0.000 0.000 0.262 162 L C 0.906 177.825 176.870 0.081 0.000 1.019 162 L CA -1.142 53.635 54.840 -0.105 0.000 0.823 162 L CB 1.414 43.373 42.059 -0.168 0.000 1.358 162 L HN 0.041 nan 8.230 nan 0.000 0.432 163 S N -0.542 115.223 115.700 0.107 0.000 2.560 163 S HA 0.391 4.861 4.470 -0.000 0.000 0.284 163 S C 1.036 175.744 174.600 0.180 0.000 1.327 163 S CA 0.216 58.486 58.200 0.116 0.000 1.055 163 S CB 0.558 63.799 63.200 0.068 0.000 0.868 163 S HN 1.440 nan 8.310 nan 0.000 0.506 164 G N 1.178 110.052 108.800 0.123 0.000 2.168 164 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.263 164 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.263 164 G C -0.176 174.768 174.900 0.074 0.000 0.977 164 G CA 0.498 45.645 45.100 0.080 0.000 0.659 164 G HN 0.842 nan 8.290 nan 0.000 0.533 165 Y N 0.758 121.070 120.300 0.021 0.000 2.336 165 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 165 Y C 0.845 176.769 175.900 0.040 0.000 1.046 165 Y CA -0.266 57.850 58.100 0.028 0.000 1.198 165 Y CB 0.831 39.286 38.460 -0.009 0.000 1.182 165 Y HN 0.305 nan 8.280 nan 0.000 0.502 166 N N 0.996 119.795 118.700 0.165 0.000 2.530 166 N HA 0.078 4.818 4.740 -0.000 0.000 0.273 166 N C 0.310 175.965 175.510 0.242 0.000 1.173 166 N CA 0.233 53.403 53.050 0.200 0.000 0.967 166 N CB 0.846 39.465 38.487 0.219 0.000 1.109 166 N HN 0.666 nan 8.380 nan 0.000 0.453 167 T N -1.569 113.099 114.554 0.190 0.000 3.170 167 T HA 0.159 4.509 4.350 -0.000 0.000 0.288 167 T C -0.319 174.561 174.700 0.299 0.000 0.992 167 T CA -0.563 61.579 62.100 0.070 0.000 0.909 167 T CB -0.228 68.618 68.868 -0.037 0.000 1.133 167 T HN 0.451 nan 8.240 nan 0.000 0.530 168 D N 0.759 121.393 120.400 0.391 0.000 2.329 168 D HA 0.243 4.883 4.640 -0.000 0.000 0.232 168 D C 0.449 177.009 176.300 0.432 0.000 1.088 168 D CA -0.859 53.355 54.000 0.357 0.000 0.835 168 D CB 1.005 41.941 40.800 0.226 0.000 1.078 168 D HN 0.063 nan 8.370 nan 0.000 0.495 169 F N 4.817 124.949 119.950 0.302 0.000 2.154 169 F HA -0.258 4.269 4.527 -0.000 0.000 0.301 169 F C 1.623 177.498 175.800 0.125 0.000 1.087 169 F CA 1.485 59.576 58.000 0.152 0.000 1.274 169 F CB 0.114 39.218 39.000 0.173 0.000 1.009 169 F HN 0.377 nan 8.300 nan 0.000 0.485 170 N N 0.005 118.849 118.700 0.239 0.000 2.244 170 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 170 N C 1.988 177.515 175.510 0.028 0.000 1.016 170 N CA 1.389 54.514 53.050 0.125 0.000 0.866 170 N CB -0.529 38.073 38.487 0.192 0.000 0.980 170 N HN 0.248 nan 8.380 nan 0.000 0.430 171 V N 0.778 120.731 119.914 0.065 0.000 2.548 171 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 171 V C 1.927 178.016 176.094 -0.008 0.000 1.055 171 V CA 0.831 63.162 62.300 0.051 0.000 1.065 171 V CB -0.602 31.283 31.823 0.103 0.000 0.681 171 V HN 0.126 nan 8.190 nan 0.000 0.462 172 F N 1.885 121.656 119.950 -0.298 0.000 2.069 172 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 172 F C 2.357 177.869 175.800 -0.481 0.000 1.113 172 F CA 2.254 59.944 58.000 -0.517 0.000 1.214 172 F CB -0.671 37.655 39.000 -1.123 0.000 0.978 172 F HN 0.115 nan 8.300 nan 0.000 0.474 173 V N -1.722 117.796 119.914 -0.661 0.000 2.594 173 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 173 V C 2.198 178.068 176.094 -0.373 0.000 1.069 173 V CA 2.234 64.161 62.300 -0.622 0.000 1.082 173 V CB -0.976 30.595 31.823 -0.422 0.000 0.680 173 V HN 0.463 nan 8.190 nan 0.000 0.469 174 D N 0.683 120.959 120.400 -0.207 0.000 2.097 174 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 174 D C 1.767 177.931 176.300 -0.226 0.000 0.984 174 D CA 1.811 55.761 54.000 -0.084 0.000 0.826 174 D CB -0.041 40.784 40.800 0.041 0.000 0.973 174 D HN 0.500 nan 8.370 nan 0.000 0.460 175 D N 0.495 120.767 120.400 -0.215 0.000 2.117 175 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 175 D C 2.305 178.439 176.300 -0.278 0.000 0.987 175 D CA 0.499 54.383 54.000 -0.193 0.000 0.829 175 D CB -0.287 40.444 40.800 -0.116 0.000 0.961 175 D HN 0.387 nan 8.370 nan 0.000 0.460 176 I N 1.131 121.440 120.570 -0.434 0.000 2.179 176 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 176 I C 2.504 178.401 176.117 -0.367 0.000 1.088 176 I CA 1.019 62.059 61.300 -0.432 0.000 1.357 176 I CB -0.265 37.356 38.000 -0.631 0.000 1.051 176 I HN -0.075 nan 8.210 nan 0.000 0.409 177 A N 0.971 123.508 122.820 -0.472 0.000 1.877 177 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 177 A C 2.446 179.718 177.584 -0.521 0.000 1.186 177 A CA 1.983 53.664 52.037 -0.593 0.000 0.620 177 A CB -0.710 17.680 19.000 -1.018 0.000 0.822 177 A HN 0.383 nan 8.150 nan 0.000 0.443 178 R N -0.310 119.892 120.500 -0.497 0.000 2.091 178 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 178 R C 2.261 178.488 176.300 -0.122 0.000 1.136 178 R CA 1.615 57.539 56.100 -0.294 0.000 0.959 178 R CB -0.474 29.707 30.300 -0.199 0.000 0.856 178 R HN 0.415 nan 8.270 nan 0.000 0.437 179 A N 1.040 123.809 122.820 -0.085 0.000 1.883 179 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 179 A C 2.244 179.879 177.584 0.085 0.000 1.186 179 A CA 1.779 53.850 52.037 0.056 0.000 0.624 179 A CB -0.479 18.520 19.000 -0.001 0.000 0.822 179 A HN 0.408 nan 8.150 nan 0.000 0.444 180 M N -0.905 118.710 119.600 0.026 0.000 2.374 180 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 180 M C 1.879 178.322 176.300 0.237 0.000 1.067 180 M CA 0.920 56.307 55.300 0.144 0.000 1.103 180 M CB -0.336 32.335 32.600 0.119 0.000 1.402 180 M HN 0.351 nan 8.290 nan 0.000 0.444 181 L N -0.557 120.737 121.223 0.118 0.000 2.240 181 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 181 L C 1.946 178.840 176.870 0.039 0.000 1.106 181 L CA 1.100 56.019 54.840 0.132 0.000 0.793 181 L CB -0.096 41.978 42.059 0.025 0.000 0.927 181 L HN 0.365 nan 8.230 nan 0.000 0.446 182 Q N -2.142 117.635 119.800 -0.039 0.000 2.214 182 Q HA 0.201 4.541 4.340 -0.000 0.000 0.229 182 Q C -0.394 175.329 176.000 -0.463 0.000 0.835 182 Q CA 0.040 55.685 55.803 -0.263 0.000 0.953 182 Q CB 1.079 29.557 28.738 -0.434 0.000 1.131 182 Q HN 0.408 nan 8.270 nan 0.000 0.501 183 H N -1.092 118.107 119.070 0.215 0.000 2.895 183 H HA 0.303 4.859 4.556 -0.000 0.000 0.373 183 H C -0.017 175.250 175.328 -0.102 0.000 1.174 183 H CA -0.535 55.574 56.048 0.102 0.000 1.144 183 H CB 1.818 31.584 29.762 0.006 0.000 1.793 183 H HN -0.077 nan 8.280 nan 0.000 0.551 184 R N 0.838 121.064 120.500 -0.457 0.000 2.127 184 R HA 0.146 4.486 4.340 -0.000 0.000 0.217 184 R C -0.289 175.799 176.300 -0.352 0.000 1.074 184 R CA 0.574 56.098 56.100 -0.959 0.000 0.991 184 R CB 0.548 30.107 30.300 -1.235 0.000 0.895 184 R HN 0.221 nan 8.270 nan 0.000 0.450 185 V N 2.352 122.160 119.914 -0.176 0.000 2.407 185 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 185 V C -0.553 175.523 176.094 -0.029 0.000 1.018 185 V CA -0.594 61.642 62.300 -0.106 0.000 0.842 185 V CB 1.706 33.465 31.823 -0.106 0.000 0.996 185 V HN 0.094 nan 8.190 nan 0.000 0.426 186 I N 4.746 125.293 120.570 -0.038 0.000 2.509 186 I HA 0.613 4.783 4.170 -0.000 0.000 0.293 186 I C -0.736 175.354 176.117 -0.044 0.000 1.020 186 I CA -1.029 60.263 61.300 -0.014 0.000 1.088 186 I CB 2.420 40.415 38.000 -0.009 0.000 1.267 186 I HN 0.234 nan 8.210 nan 0.000 0.430 187 V N 6.672 126.574 119.914 -0.020 0.000 2.448 187 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 187 V C -0.208 175.872 176.094 -0.024 0.000 1.025 187 V CA -0.446 61.805 62.300 -0.082 0.000 0.859 187 V CB 2.117 33.836 31.823 -0.172 0.000 0.988 187 V HN 0.469 nan 8.190 nan 0.000 0.431 188 I N 3.899 124.469 120.570 -0.001 0.000 2.355 188 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 188 I C -0.655 175.523 176.117 0.101 0.000 0.999 188 I CA -0.345 61.018 61.300 0.105 0.000 1.163 188 I CB 1.628 39.732 38.000 0.173 0.000 1.316 188 I HN 0.513 nan 8.210 nan 0.000 0.454 189 D N 5.942 126.426 120.400 0.139 0.000 2.396 189 D HA 0.252 4.892 4.640 -0.000 0.000 0.225 189 D C -0.297 176.127 176.300 0.207 0.000 1.121 189 D CA 0.501 54.593 54.000 0.153 0.000 0.853 189 D CB 0.833 41.759 40.800 0.211 0.000 1.043 189 D HN 0.512 nan 8.370 nan 0.000 0.500 190 S N 3.363 119.150 115.700 0.145 0.000 2.972 190 S HA -0.151 4.319 4.470 -0.000 0.000 0.824 190 S C -0.169 174.519 174.600 0.147 0.000 0.724 190 S CA -0.503 57.765 58.200 0.112 0.000 1.535 190 S CB -1.086 62.151 63.200 0.061 0.000 1.078 190 S HN 0.584 nan 8.310 nan 0.000 0.653 191 L N 4.181 125.489 121.223 0.141 0.000 2.998 191 L HA 0.240 4.580 4.340 -0.000 0.000 0.234 191 L C 1.178 178.140 176.870 0.154 0.000 1.350 191 L CA -0.131 54.819 54.840 0.183 0.000 1.202 191 L CB -0.164 41.994 42.059 0.166 0.000 1.583 191 L HN 0.529 nan 8.230 nan 0.000 0.456 192 K N 0.104 120.571 120.400 0.110 0.000 2.132 192 K HA 0.080 4.400 4.320 -0.000 0.000 0.240 192 K C 0.850 177.529 176.600 0.131 0.000 1.036 192 K CA -0.266 56.049 56.287 0.046 0.000 0.888 192 K CB 0.509 32.950 32.500 -0.098 0.000 1.071 192 K HN 0.279 nan 8.250 nan 0.000 0.502 193 N N -1.421 117.324 118.700 0.074 0.000 2.782 193 N HA -0.274 4.466 4.740 -0.000 0.000 0.218 193 N C 0.155 175.744 175.510 0.132 0.000 0.208 193 N CA 1.652 54.767 53.050 0.108 0.000 3.966 193 N CB -1.345 37.258 38.487 0.195 0.000 0.926 193 N HN 0.394 nan 8.380 nan 0.000 0.246 194 V N 3.577 123.618 119.914 0.213 0.000 2.673 194 V HA 0.297 4.416 4.120 -0.000 0.000 0.303 194 V C 1.230 177.409 176.094 0.143 0.000 1.046 194 V CA 0.306 62.723 62.300 0.196 0.000 1.126 194 V CB -0.625 31.375 31.823 0.295 0.000 0.934 194 V HN 0.351 nan 8.190 nan 0.000 0.487 208 S N 5.279 120.934 115.700 -0.075 0.000 2.593 208 S HA 0.373 4.843 4.470 -0.000 0.000 0.269 208 S C 1.149 175.713 174.600 -0.061 0.000 1.334 208 S CA -0.291 57.844 58.200 -0.109 0.000 1.015 208 S CB 1.368 64.437 63.200 -0.218 0.000 0.912 208 S HN 0.679 nan 8.310 nan 0.000 0.541 209 R N 1.398 121.876 120.500 -0.038 0.000 2.096 209 R HA -0.058 4.282 4.340 -0.000 0.000 0.235 209 R C 2.512 178.865 176.300 0.089 0.000 1.127 209 R CA 1.407 57.532 56.100 0.042 0.000 0.968 209 R CB -1.138 29.177 30.300 0.025 0.000 0.861 209 R HN 0.881 nan 8.270 nan 0.000 0.440 210 G N 0.734 109.526 108.800 -0.014 0.000 2.421 210 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 210 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 210 G C 1.544 176.498 174.900 0.089 0.000 1.171 210 G CA 0.775 45.913 45.100 0.064 0.000 0.775 210 G HN 0.410 nan 8.290 nan 0.000 0.543 211 A N 0.140 122.819 122.820 -0.236 0.000 1.933 211 A HA 0.081 4.401 4.320 -0.000 0.000 0.218 211 A C 2.160 179.845 177.584 0.167 0.000 1.175 211 A CA 1.517 53.553 52.037 -0.002 0.000 0.628 211 A CB -0.492 18.438 19.000 -0.115 0.000 0.814 211 A HN 0.391 nan 8.150 nan 0.000 0.444 212 F N 1.073 121.032 119.950 0.015 0.000 2.206 212 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 212 F C 1.701 177.538 175.800 0.061 0.000 1.090 212 F CA 1.759 59.781 58.000 0.036 0.000 1.323 212 F CB -0.078 38.930 39.000 0.012 0.000 1.028 212 F HN 0.219 nan 8.300 nan 0.000 0.492 213 D N 0.438 120.906 120.400 0.113 0.000 2.117 213 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 213 D C 2.550 178.844 176.300 -0.011 0.000 0.982 213 D CA 0.907 54.928 54.000 0.035 0.000 0.828 213 D CB -0.606 40.268 40.800 0.122 0.000 0.967 213 D HN 0.250 nan 8.370 nan 0.000 0.464 214 L N 0.867 122.141 121.223 0.084 0.000 1.989 214 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 214 L C 2.331 179.203 176.870 0.004 0.000 1.071 214 L CA 1.301 56.187 54.840 0.076 0.000 0.749 214 L CB -0.687 41.511 42.059 0.232 0.000 0.890 214 L HN 0.081 nan 8.230 nan 0.000 0.431 215 L N 0.352 121.568 121.223 -0.013 0.000 2.079 215 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 215 L C 2.610 179.404 176.870 -0.127 0.000 1.081 215 L CA 2.351 57.157 54.840 -0.057 0.000 0.752 215 L CB -0.626 41.389 42.059 -0.072 0.000 0.896 215 L HN 0.496 nan 8.230 nan 0.000 0.433 216 S N -2.931 112.633 115.700 -0.226 0.000 2.575 216 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 216 S C 1.133 175.672 174.600 -0.102 0.000 0.966 216 S CA 0.288 58.365 58.200 -0.204 0.000 0.911 216 S CB -0.177 62.816 63.200 -0.345 0.000 0.780 216 S HN 0.472 nan 8.310 nan 0.000 0.514 217 D N 1.242 121.598 120.400 -0.074 0.000 2.514 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.249 217 D C 1.665 177.946 176.300 -0.031 0.000 1.036 217 D CA 0.005 53.982 54.000 -0.039 0.000 0.911 217 D CB -0.321 40.456 40.800 -0.038 0.000 1.145 217 D HN 0.316 nan 8.370 nan 0.000 0.495 218 I N 1.525 122.070 120.570 -0.042 0.000 2.185 218 I HA -0.248 3.922 4.170 -0.000 0.000 0.246 218 I C 2.106 178.221 176.117 -0.003 0.000 1.088 218 I CA 1.762 63.039 61.300 -0.039 0.000 1.347 218 I CB -0.056 37.916 38.000 -0.046 0.000 1.041 218 I HN 0.024 nan 8.210 nan 0.000 0.415 219 G N -0.178 108.621 108.800 -0.001 0.000 2.421 219 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 219 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 219 G C 1.726 176.646 174.900 0.034 0.000 1.171 219 G CA 0.747 45.852 45.100 0.009 0.000 0.775 219 G HN 0.571 nan 8.290 nan 0.000 0.543 220 A N 0.408 123.255 122.820 0.044 0.000 1.930 220 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 220 A C 2.473 180.160 177.584 0.172 0.000 1.175 220 A CA 1.760 53.848 52.037 0.086 0.000 0.627 220 A CB -0.336 18.714 19.000 0.082 0.000 0.815 220 A HN 0.394 nan 8.150 nan 0.000 0.443 221 M N -0.491 119.207 119.600 0.162 0.000 2.067 221 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 221 M C 2.576 179.143 176.300 0.446 0.000 1.069 221 M CA 1.619 57.098 55.300 0.299 0.000 1.117 221 M CB -0.446 32.151 32.600 -0.006 0.000 1.334 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 A N 0.312 123.265 122.820 0.222 0.000 1.902 222 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 222 A C 2.358 180.023 177.584 0.134 0.000 1.181 222 A CA 1.997 54.144 52.037 0.184 0.000 0.623 222 A CB -1.040 18.010 19.000 0.085 0.000 0.818 222 A HN 0.515 nan 8.150 nan 0.000 0.443 223 A N -0.750 122.111 122.820 0.068 0.000 1.972 223 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 223 A C 2.410 179.954 177.584 -0.066 0.000 1.169 223 A CA 1.974 53.980 52.037 -0.051 0.000 0.635 223 A CB -0.733 18.225 19.000 -0.070 0.000 0.810 223 A HN 0.445 nan 8.150 nan 0.000 0.446 224 S N -0.830 114.938 115.700 0.114 0.000 2.383 224 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 224 S C 2.091 176.797 174.600 0.176 0.000 1.026 224 S CA 1.556 59.860 58.200 0.174 0.000 0.981 224 S CB -0.235 63.092 63.200 0.211 0.000 0.818 224 S HN 0.646 nan 8.310 nan 0.000 0.472 225 R N 0.917 121.485 120.500 0.113 0.000 2.119 225 R HA 0.088 4.428 4.340 -0.000 0.000 0.222 225 R C 1.338 177.831 176.300 0.323 0.000 1.088 225 R CA 1.433 57.579 56.100 0.075 0.000 0.984 225 R CB -0.484 29.941 30.300 0.209 0.000 0.884 225 R HN 0.405 nan 8.270 nan 0.000 0.447 226 G N -1.006 107.927 108.800 0.222 0.000 2.144 226 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 226 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 226 G C 0.235 175.279 174.900 0.239 0.000 0.988 226 G CA 0.102 45.317 45.100 0.191 0.000 0.659 226 G HN 0.600 nan 8.290 nan 0.000 0.522 227 C N -0.906 118.527 119.300 0.222 0.000 2.349 227 C HA 0.919 5.378 4.460 -0.000 0.000 0.361 227 C C 0.720 175.721 174.990 0.018 0.000 1.189 227 C CA -0.926 58.136 59.018 0.074 0.000 2.155 227 C CB 1.780 29.608 27.740 0.147 0.000 2.336 227 C HN 1.028 nan 8.230 nan 0.000 0.540 228 V N 1.889 121.780 119.914 -0.038 0.000 2.495 228 V HA 0.670 4.790 4.120 -0.000 0.000 0.298 228 V C -0.662 175.407 176.094 -0.042 0.000 1.031 228 V CA -0.241 62.038 62.300 -0.036 0.000 0.871 228 V CB 1.791 33.581 31.823 -0.055 0.000 0.988 228 V HN 0.906 nan 8.190 nan 0.000 0.432 229 V N 8.350 128.247 119.914 -0.029 0.000 2.334 229 V HA 0.484 4.604 4.120 -0.000 0.000 0.281 229 V C -0.025 176.041 176.094 -0.048 0.000 1.016 229 V CA -0.336 61.944 62.300 -0.035 0.000 0.832 229 V CB 1.408 33.218 31.823 -0.021 0.000 0.999 229 V HN 0.722 nan 8.190 nan 0.000 0.439 230 I N 4.950 125.473 120.570 -0.077 0.000 2.307 230 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 230 I C 0.493 176.563 176.117 -0.078 0.000 1.054 230 I CA -0.112 61.126 61.300 -0.102 0.000 1.218 230 I CB 1.144 39.035 38.000 -0.182 0.000 1.398 230 I HN 0.635 nan 8.210 nan 0.000 0.475 231 A N 4.856 127.655 122.820 -0.035 0.000 2.318 231 A HA 0.700 5.020 4.320 -0.000 0.000 0.324 231 A C 0.133 177.721 177.584 0.007 0.000 1.170 231 A CA -0.546 51.496 52.037 0.008 0.000 0.810 231 A CB 0.987 20.021 19.000 0.057 0.000 1.198 231 A HN 0.676 nan 8.150 nan 0.000 0.484 232 S N 1.505 117.215 115.700 0.018 0.000 2.562 232 S HA 0.632 5.102 4.470 -0.000 0.000 0.275 232 S C -0.606 174.030 174.600 0.060 0.000 1.281 232 S CA -0.470 57.748 58.200 0.029 0.000 1.045 232 S CB 1.118 64.335 63.200 0.028 0.000 0.962 232 S HN 1.313 nan 8.310 nan 0.000 0.503 233 L N 2.560 123.822 121.223 0.065 0.000 2.457 233 L HA 0.549 4.889 4.340 -0.000 0.000 0.266 233 L C -1.629 175.281 176.870 0.067 0.000 0.979 233 L CA -0.532 54.349 54.840 0.068 0.000 0.857 233 L CB 1.122 43.221 42.059 0.067 0.000 1.213 233 L HN 0.766 nan 8.230 nan 0.000 0.418 234 N N 6.594 125.328 118.700 0.056 0.000 2.422 234 N HA 0.429 5.169 4.740 -0.000 0.000 0.264 234 N C -2.183 173.350 175.510 0.039 0.000 1.063 234 N CA -1.147 51.933 53.050 0.050 0.000 0.959 234 N CB 0.964 39.474 38.487 0.038 0.000 1.087 234 N HN 0.446 nan 8.380 nan 0.000 0.483 235 P HA 0.015 nan 4.420 nan 0.000 0.249 235 P C 0.161 177.473 177.300 0.020 0.000 1.686 235 P CA 0.060 63.178 63.100 0.029 0.000 0.873 235 P CB -0.087 31.629 31.700 0.027 0.000 1.828 236 T N -0.251 114.314 114.554 0.017 0.000 2.570 236 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 236 T C 0.964 175.667 174.700 0.006 0.000 1.071 236 T CA 1.366 63.471 62.100 0.008 0.000 1.172 236 T CB -0.919 67.949 68.868 0.001 0.000 0.864 236 T HN 0.317 nan 8.240 nan 0.000 0.421 237 S N 2.704 118.408 115.700 0.007 0.000 3.184 237 S HA 0.067 4.537 4.470 -0.000 0.000 0.376 237 S C 0.224 174.828 174.600 0.007 0.000 1.163 237 S CA 0.075 58.279 58.200 0.007 0.000 1.314 237 S CB -1.260 61.946 63.200 0.011 0.000 0.962 237 S HN 0.618 nan 8.310 nan 0.000 0.543 238 N N 1.353 120.055 118.700 0.003 0.000 4.753 238 N HA -0.173 4.567 4.740 -0.000 0.000 0.349 238 N C -0.491 175.021 175.510 0.002 0.000 1.769 238 N CA 0.324 53.376 53.050 0.002 0.000 2.863 238 N CB -0.285 38.205 38.487 0.004 0.000 0.423 238 N HN 0.677 nan 8.380 nan 0.000 0.781 239 D N -0.467 119.933 120.400 0.000 0.000 2.500 239 D HA 0.102 4.742 4.640 -0.000 0.000 0.217 239 D C -0.182 176.117 176.300 -0.002 0.000 1.159 239 D CA -0.086 53.913 54.000 -0.001 0.000 0.828 239 D CB 0.365 41.163 40.800 -0.003 0.000 1.039 239 D HN 0.481 nan 8.370 nan 0.000 0.512 240 D N 0.299 120.698 120.400 -0.001 0.000 2.335 240 D HA -0.039 4.601 4.640 -0.000 0.000 0.236 240 D C 0.280 176.579 176.300 -0.001 0.000 1.297 240 D CA 0.129 54.128 54.000 -0.002 0.000 0.906 240 D CB 0.828 41.627 40.800 -0.000 0.000 1.164 240 D HN -0.248 nan 8.370 nan 0.000 0.469 241 K N 1.325 121.723 120.400 -0.002 0.000 3.077 241 K HA 0.111 4.431 4.320 -0.000 0.000 0.269 241 K C 0.428 177.029 176.600 0.001 0.000 0.973 241 K CA 0.072 56.358 56.287 -0.003 0.000 1.162 241 K CB -0.355 32.142 32.500 -0.004 0.000 1.079 241 K HN 0.357 nan 8.250 nan 0.000 0.456 242 I N 0.276 120.848 120.570 0.003 0.000 3.684 242 I HA -0.096 4.074 4.170 -0.000 0.000 0.304 242 I C 1.470 177.592 176.117 0.010 0.000 1.278 242 I CA 0.564 61.868 61.300 0.007 0.000 1.272 242 I CB -0.784 37.220 38.000 0.008 0.000 1.029 242 I HN 0.029 nan 8.210 nan 0.000 0.458 243 V N -1.357 118.562 119.914 0.007 0.000 3.241 243 V HA -0.085 4.035 4.120 -0.000 0.000 0.269 243 V C 1.852 177.953 176.094 0.011 0.000 1.151 243 V CA 1.288 63.594 62.300 0.010 0.000 1.158 243 V CB -0.670 31.156 31.823 0.005 0.000 0.764 243 V HN 0.148 nan 8.190 nan 0.000 0.508 244 E N -0.177 120.028 120.200 0.009 0.000 2.442 244 E HA 0.128 4.478 4.350 -0.000 0.000 0.195 244 E C 1.474 178.082 176.600 0.013 0.000 1.030 244 E CA 0.480 56.886 56.400 0.009 0.000 0.869 244 E CB 0.198 29.901 29.700 0.005 0.000 0.857 244 E HN 0.651 nan 8.360 nan 0.000 0.505 245 L N -0.140 121.092 121.223 0.016 0.000 2.013 245 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 245 L C 2.225 179.110 176.870 0.026 0.000 1.081 245 L CA 1.763 56.615 54.840 0.020 0.000 0.751 245 L CB -0.940 41.131 42.059 0.021 0.000 0.901 245 L HN 0.131 nan 8.230 nan 0.000 0.440 246 V N -1.491 118.440 119.914 0.028 0.000 2.380 246 V HA -0.225 3.895 4.120 -0.000 0.000 0.251 246 V C 1.771 177.884 176.094 0.032 0.000 1.063 246 V CA 1.688 64.009 62.300 0.035 0.000 1.055 246 V CB -1.296 30.550 31.823 0.038 0.000 0.657 246 V HN 0.497 nan 8.190 nan 0.000 0.455 247 K N -0.158 120.259 120.400 0.027 0.000 2.156 247 K HA 0.064 4.384 4.320 -0.000 0.000 0.242 247 K C 1.214 177.825 176.600 0.020 0.000 1.033 247 K CA 0.650 56.951 56.287 0.024 0.000 0.878 247 K CB 0.493 33.005 32.500 0.019 0.000 1.057 247 K HN 0.433 nan 8.250 nan 0.000 0.505 248 E N 0.044 120.252 120.200 0.015 0.000 4.609 248 E HA -0.348 4.002 4.350 -0.000 0.000 0.178 248 E C 0.998 177.607 176.600 0.016 0.000 1.274 248 E CA 2.695 59.103 56.400 0.012 0.000 2.344 248 E CB -1.853 27.855 29.700 0.013 0.000 1.833 248 E HN 0.671 nan 8.360 nan 0.000 0.404 249 A N -0.062 122.771 122.820 0.022 0.000 2.015 249 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 249 A C 2.312 179.909 177.584 0.022 0.000 1.163 249 A CA 2.145 54.198 52.037 0.027 0.000 0.646 249 A CB -0.439 18.583 19.000 0.037 0.000 0.806 249 A HN 0.356 nan 8.150 nan 0.000 0.448 250 S N -0.963 114.750 115.700 0.022 0.000 2.348 250 S HA -0.068 4.402 4.470 -0.000 0.000 0.219 250 S C 2.051 176.657 174.600 0.010 0.000 1.033 250 S CA 1.006 59.218 58.200 0.020 0.000 0.974 250 S CB -0.283 62.933 63.200 0.027 0.000 0.868 250 S HN 0.664 nan 8.310 nan 0.000 0.459 251 R N 1.000 121.505 120.500 0.008 0.000 2.127 251 R HA -0.073 4.266 4.340 -0.000 0.000 0.238 251 R C 2.369 178.666 176.300 -0.005 0.000 1.134 251 R CA 1.522 57.621 56.100 -0.001 0.000 0.975 251 R CB -0.327 29.972 30.300 -0.001 0.000 0.865 251 R HN 0.350 nan 8.270 nan 0.000 0.447 252 S N -0.568 115.132 115.700 0.001 0.000 2.446 252 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 252 S C 0.760 175.356 174.600 -0.007 0.000 1.016 252 S CA 0.932 59.131 58.200 -0.001 0.000 0.943 252 S CB 0.079 63.283 63.200 0.007 0.000 0.786 252 S HN 0.469 nan 8.310 nan 0.000 0.508 253 N N 0.558 119.253 118.700 -0.008 0.000 2.204 253 N HA 0.318 5.058 4.740 -0.000 0.000 0.219 253 N C -0.993 174.509 175.510 -0.013 0.000 1.151 253 N CA -0.137 52.902 53.050 -0.017 0.000 0.867 253 N CB 1.137 39.608 38.487 -0.027 0.000 1.043 253 N HN 0.056 nan 8.380 nan 0.000 0.516 254 S N -1.249 114.444 115.700 -0.012 0.000 2.532 254 S HA 0.296 4.766 4.470 -0.000 0.000 0.301 254 S C 0.889 175.474 174.600 -0.025 0.000 1.083 254 S CA -0.680 57.512 58.200 -0.013 0.000 1.025 254 S CB 1.919 65.114 63.200 -0.007 0.000 1.056 254 S HN 0.082 nan 8.310 nan 0.000 0.494 255 T N 1.566 116.103 114.554 -0.028 0.000 2.978 255 T HA 0.133 4.483 4.350 -0.000 0.000 0.262 255 T C 0.440 175.107 174.700 -0.055 0.000 1.063 255 T CA 0.654 62.726 62.100 -0.047 0.000 1.140 255 T CB 0.093 68.933 68.868 -0.046 0.000 0.886 255 T HN 0.483 nan 8.240 nan 0.000 0.470 256 S N -0.159 115.520 115.700 -0.034 0.000 2.564 256 S HA 0.693 5.163 4.470 -0.000 0.000 0.274 256 S C -1.429 173.160 174.600 -0.019 0.000 1.124 256 S CA -0.794 57.387 58.200 -0.032 0.000 0.869 256 S CB 2.188 65.384 63.200 -0.006 0.000 1.105 256 S HN 0.171 nan 8.310 nan 0.000 0.472 257 L N 2.035 123.245 121.223 -0.021 0.000 2.386 257 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 257 L C -1.526 175.346 176.870 0.004 0.000 0.993 257 L CA -0.766 54.072 54.840 -0.004 0.000 0.819 257 L CB 1.952 44.010 42.059 -0.002 0.000 1.294 257 L HN 0.436 nan 8.230 nan 0.000 0.414 258 V N 5.138 125.073 119.914 0.036 0.000 2.380 258 V HA 0.434 4.554 4.120 -0.000 0.000 0.286 258 V C -0.218 176.002 176.094 0.209 0.000 1.015 258 V CA -0.436 61.913 62.300 0.081 0.000 0.834 258 V CB 1.657 33.483 31.823 0.006 0.000 1.009 258 V HN 0.547 nan 8.190 nan 0.000 0.428 259 I N 2.257 122.965 120.570 0.231 0.000 2.530 259 I HA 0.819 4.989 4.170 -0.000 0.000 0.297 259 I C 0.454 176.665 176.117 0.156 0.000 1.011 259 I CA -0.511 60.918 61.300 0.216 0.000 1.107 259 I CB 2.355 40.398 38.000 0.073 0.000 1.285 259 I HN 0.552 nan 8.210 nan 0.000 0.436 260 S N 3.253 118.870 115.700 -0.139 0.000 2.593 260 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 260 S C 0.331 174.701 174.600 -0.384 0.000 1.334 260 S CA -0.031 57.719 58.200 -0.750 0.000 1.015 260 S CB 1.122 63.689 63.200 -1.055 0.000 0.912 260 S HN 0.904 nan 8.310 nan 0.000 0.541 261 T N -2.031 112.280 114.554 -0.406 0.000 2.841 261 T HA 0.472 4.822 4.350 -0.000 0.000 0.276 261 T C 0.030 174.610 174.700 -0.199 0.000 1.003 261 T CA -0.318 61.650 62.100 -0.220 0.000 0.995 261 T CB 0.636 69.411 68.868 -0.155 0.000 1.260 261 T HN 0.554 nan 8.240 nan 0.000 0.581 262 D N -0.406 119.919 120.400 -0.125 0.000 2.363 262 D HA 0.096 4.735 4.640 -0.000 0.000 0.220 262 D C 0.415 176.662 176.300 -0.089 0.000 0.994 262 D CA 0.018 53.959 54.000 -0.098 0.000 0.890 262 D CB -0.479 40.282 40.800 -0.064 0.000 0.906 262 D HN 0.309 nan 8.370 nan 0.000 0.530 263 V N 1.924 121.777 119.914 -0.100 0.000 2.370 263 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 263 V C 0.059 176.090 176.094 -0.104 0.000 1.029 263 V CA -0.990 61.265 62.300 -0.074 0.000 0.870 263 V CB 1.283 33.078 31.823 -0.047 0.000 0.984 263 V HN 0.029 nan 8.190 nan 0.000 0.451 264 D N 4.051 124.410 120.400 -0.069 0.000 2.493 264 D HA 0.244 4.884 4.640 -0.000 0.000 0.240 264 D C 1.286 177.565 176.300 -0.036 0.000 1.142 264 D CA 1.722 55.687 54.000 -0.060 0.000 0.872 264 D CB 1.248 42.048 40.800 0.000 0.000 1.173 264 D HN 0.974 nan 8.370 nan 0.000 0.467 265 G N 2.550 111.321 108.800 -0.047 0.000 2.225 265 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.254 265 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.254 265 G C 0.370 175.298 174.900 0.046 0.000 0.988 265 G CA 0.440 45.566 45.100 0.042 0.000 0.625 265 G HN 0.600 nan 8.290 nan 0.000 0.527 266 E N -0.288 119.841 120.200 -0.120 0.000 2.216 266 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 266 E C -0.688 175.758 176.600 -0.257 0.000 0.997 266 E CA -1.070 55.295 56.400 -0.059 0.000 0.817 266 E CB 0.692 30.365 29.700 -0.046 0.000 1.096 266 E HN 0.290 nan 8.360 nan 0.000 0.393 267 W N 1.910 123.196 121.300 -0.024 0.000 2.950 267 W HA 0.348 5.008 4.660 -0.000 0.000 0.340 267 W C -0.542 175.945 176.519 -0.052 0.000 1.139 267 W CA -0.651 56.673 57.345 -0.035 0.000 1.188 267 W CB 1.627 31.064 29.460 -0.038 0.000 1.426 267 W HN 0.418 nan 8.180 nan 0.000 0.531 268 Q N 1.104 121.001 119.800 0.161 0.000 2.316 268 Q HA 0.672 5.012 4.340 -0.000 0.000 0.264 268 Q C -1.436 174.546 176.000 -0.031 0.000 0.987 268 Q CA -0.594 55.222 55.803 0.022 0.000 0.852 268 Q CB 1.934 30.668 28.738 -0.006 0.000 1.287 268 Q HN 0.383 nan 8.270 nan 0.000 0.448 269 V N 5.115 124.900 119.914 -0.216 0.000 2.384 269 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 269 V C -0.771 175.167 176.094 -0.259 0.000 1.020 269 V CA -0.777 61.348 62.300 -0.293 0.000 0.850 269 V CB 1.309 32.743 31.823 -0.648 0.000 0.987 269 V HN 0.656 nan 8.190 nan 0.000 0.436 270 L N 4.675 125.815 121.223 -0.138 0.000 2.305 270 L HA 0.646 4.986 4.340 -0.000 0.000 0.284 270 L C 0.123 176.931 176.870 -0.104 0.000 1.013 270 L CA 0.136 54.912 54.840 -0.107 0.000 0.819 270 L CB 1.473 43.493 42.059 -0.066 0.000 1.227 270 L HN 0.795 nan 8.230 nan 0.000 0.417 271 T N 3.152 117.631 114.554 -0.125 0.000 2.861 271 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 271 T C -0.210 174.359 174.700 -0.218 0.000 1.003 271 T CA -0.780 61.228 62.100 -0.153 0.000 0.977 271 T CB 1.349 70.125 68.868 -0.154 0.000 0.996 271 T HN 0.581 nan 8.240 nan 0.000 0.448 272 R N 3.314 123.687 120.500 -0.211 0.000 2.210 272 R HA 0.293 4.633 4.340 -0.000 0.000 0.338 272 R C 1.555 177.627 176.300 -0.380 0.000 1.062 272 R CA -0.111 55.852 56.100 -0.228 0.000 0.902 272 R CB 0.651 30.864 30.300 -0.144 0.000 1.050 272 R HN 0.901 nan 8.270 nan 0.000 0.461 273 T N -0.801 113.449 114.554 -0.506 0.000 3.113 273 T HA 0.197 4.547 4.350 -0.000 0.000 0.256 273 T C 0.901 175.346 174.700 -0.426 0.000 1.131 273 T CA 0.301 61.911 62.100 -0.817 0.000 1.074 273 T CB 0.316 68.625 68.868 -0.932 0.000 0.944 273 T HN 0.702 nan 8.240 nan 0.000 0.516 274 G N 0.443 109.098 108.800 -0.242 0.000 2.352 274 G HA2 0.234 4.194 3.960 -0.000 0.000 0.302 274 G HA3 0.234 4.194 3.960 -0.000 0.000 0.302 274 G C -1.642 173.213 174.900 -0.075 0.000 1.370 274 G CA -0.961 44.059 45.100 -0.134 0.000 0.918 274 G HN 0.293 nan 8.290 nan 0.000 0.610 275 E N 0.177 120.351 120.200 -0.043 0.000 2.491 275 E HA 0.366 4.716 4.350 -0.000 0.000 0.250 275 E C 1.481 178.085 176.600 0.006 0.000 1.061 275 E CA 1.330 57.724 56.400 -0.010 0.000 0.942 275 E CB -0.369 29.335 29.700 0.007 0.000 0.957 275 E HN 2.220 nan 8.360 nan 0.000 0.480 276 G N 3.595 112.404 108.800 0.015 0.000 2.189 276 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.267 276 G C 0.014 174.929 174.900 0.026 0.000 0.975 276 G CA 0.406 45.526 45.100 0.034 0.000 0.644 276 G HN 0.430 nan 8.290 nan 0.000 0.537 277 L N 0.089 121.315 121.223 0.005 0.000 2.488 277 L HA 0.496 4.836 4.340 -0.000 0.000 0.249 277 L C 1.237 178.105 176.870 -0.003 0.000 1.151 277 L CA -0.476 54.376 54.840 0.020 0.000 0.806 277 L CB 0.268 42.333 42.059 0.010 0.000 1.261 277 L HN 0.333 nan 8.230 nan 0.000 0.484 278 Q N 0.491 120.302 119.800 0.019 0.000 2.373 278 Q HA 0.193 4.533 4.340 -0.000 0.000 0.255 278 Q C -0.261 175.701 176.000 -0.063 0.000 0.980 278 Q CA -0.052 55.751 55.803 -0.000 0.000 0.882 278 Q CB 0.704 29.468 28.738 0.042 0.000 1.249 278 Q HN 0.289 nan 8.270 nan 0.000 0.438 279 R N 3.134 123.599 120.500 -0.057 0.000 2.221 279 R HA 0.330 4.670 4.340 -0.000 0.000 0.327 279 R C -0.930 175.329 176.300 -0.068 0.000 1.033 279 R CA -0.246 55.801 56.100 -0.089 0.000 0.887 279 R CB 0.320 30.580 30.300 -0.066 0.000 1.057 279 R HN 0.545 nan 8.270 nan 0.000 0.455 280 L N 2.246 123.412 121.223 -0.096 0.000 2.387 280 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 280 L C 0.351 177.193 176.870 -0.046 0.000 1.059 280 L CA -0.675 54.141 54.840 -0.041 0.000 0.801 280 L CB 1.888 43.939 42.059 -0.014 0.000 1.223 280 L HN 0.625 nan 8.230 nan 0.000 0.456 281 T N 0.468 115.015 114.554 -0.013 0.000 2.993 281 T HA 0.507 4.857 4.350 -0.000 0.000 0.312 281 T C -1.310 173.387 174.700 -0.005 0.000 1.115 281 T CA -0.513 61.555 62.100 -0.054 0.000 1.027 281 T CB 0.816 69.657 68.868 -0.044 0.000 1.116 281 T HN 0.856 nan 8.240 nan 0.000 0.464 282 H N 0.733 119.724 119.070 -0.132 0.000 3.008 282 H HA 0.625 5.181 4.556 -0.000 0.000 0.354 282 H C -1.431 173.836 175.328 -0.101 0.000 1.252 282 H CA -0.785 55.158 56.048 -0.175 0.000 1.117 282 H CB 1.332 30.778 29.762 -0.527 0.000 1.857 282 H HN 0.527 nan 8.280 nan 0.000 0.547 283 T N 1.708 116.328 114.554 0.110 0.000 2.945 283 T HA 0.476 4.826 4.350 -0.000 0.000 0.286 283 T C -0.508 174.317 174.700 0.208 0.000 1.025 283 T CA -0.669 61.492 62.100 0.102 0.000 1.039 283 T CB 1.241 70.166 68.868 0.094 0.000 1.068 283 T HN 0.256 nan 8.240 nan 0.000 0.497 284 L N 2.672 124.009 121.223 0.190 0.000 2.386 284 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 284 L C -0.683 176.297 176.870 0.184 0.000 0.993 284 L CA -0.567 54.404 54.840 0.219 0.000 0.819 284 L CB 2.110 44.301 42.059 0.220 0.000 1.294 284 L HN 0.489 nan 8.230 nan 0.000 0.414 285 Q N 1.886 121.762 119.800 0.126 0.000 2.309 285 Q HA 0.811 5.151 4.340 -0.000 0.000 0.264 285 Q C -0.302 175.560 176.000 -0.230 0.000 1.008 285 Q CA -0.481 55.352 55.803 0.050 0.000 0.853 285 Q CB 2.332 31.169 28.738 0.166 0.000 1.314 285 Q HN 0.749 nan 8.270 nan 0.000 0.448 286 T N -2.160 112.222 114.554 -0.287 0.000 2.841 286 T HA 0.870 5.220 4.350 -0.000 0.000 0.296 286 T C -0.647 173.840 174.700 -0.355 0.000 1.166 286 T CA -0.703 61.113 62.100 -0.473 0.000 1.007 286 T CB 1.726 70.475 68.868 -0.199 0.000 1.253 286 T HN 0.607 nan 8.240 nan 0.000 0.511 287 S N -0.075 115.449 115.700 -0.294 0.000 2.547 287 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 287 S C -1.823 172.696 174.600 -0.135 0.000 1.150 287 S CA -1.042 57.111 58.200 -0.078 0.000 0.850 287 S CB 0.617 63.934 63.200 0.195 0.000 1.118 287 S HN 0.737 nan 8.310 nan 0.000 0.461 288 Y N 0.639 120.986 120.300 0.079 0.000 2.335 288 Y HA 0.723 5.273 4.550 -0.000 0.000 0.323 288 Y C 1.259 177.191 175.900 0.055 0.000 1.224 288 Y CA 0.713 58.850 58.100 0.062 0.000 1.241 288 Y CB 1.424 39.916 38.460 0.054 0.000 1.235 288 Y HN 1.118 nan 8.280 nan 0.000 0.492 289 G N 0.272 109.211 108.800 0.231 0.000 3.135 289 G HA2 0.288 4.248 3.960 -0.000 0.000 0.159 289 G HA3 0.288 4.248 3.960 -0.000 0.000 0.159 289 G C -1.135 173.813 174.900 0.079 0.000 1.244 289 G CA -0.738 44.436 45.100 0.124 0.000 0.965 289 G HN 0.531 nan 8.290 nan 0.000 0.599 290 E N -0.280 119.921 120.200 0.003 0.000 2.366 290 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 290 E C -0.227 176.329 176.600 -0.073 0.000 1.051 290 E CA -0.380 55.936 56.400 -0.140 0.000 0.884 290 E CB 0.141 29.681 29.700 -0.266 0.000 1.006 290 E HN 0.550 nan 8.360 nan 0.000 0.417 291 H N 2.184 121.272 119.070 0.030 0.000 2.820 291 H HA -0.167 4.389 4.556 -0.000 0.000 0.295 291 H C 0.080 175.427 175.328 0.032 0.000 1.187 291 H CA 0.862 56.920 56.048 0.018 0.000 1.144 291 H CB -2.062 27.709 29.762 0.015 0.000 1.354 291 H HN 0.585 nan 8.280 nan 0.000 0.395 292 S N -2.699 113.071 115.700 0.116 0.000 3.561 292 S HA -0.176 4.294 4.470 -0.000 0.000 0.318 292 S C 0.770 175.561 174.600 0.318 0.000 1.181 292 S CA 0.687 58.972 58.200 0.142 0.000 0.916 292 S CB -1.232 61.980 63.200 0.020 0.000 0.966 292 S HN 0.384 nan 8.310 nan 0.000 0.550 293 V N 2.473 122.534 119.914 0.246 0.000 2.508 293 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 293 V C 0.609 176.807 176.094 0.174 0.000 1.041 293 V CA -0.129 62.279 62.300 0.179 0.000 1.016 293 V CB 1.259 33.155 31.823 0.120 0.000 0.984 293 V HN 0.473 nan 8.190 nan 0.000 0.478 294 L N 5.228 126.489 121.223 0.065 0.000 2.325 294 L HA 0.590 4.930 4.340 -0.000 0.000 0.279 294 L C 0.016 176.828 176.870 -0.097 0.000 1.054 294 L CA 0.294 55.051 54.840 -0.138 0.000 0.804 294 L CB 1.889 43.798 42.059 -0.250 0.000 1.200 294 L HN 0.698 nan 8.230 nan 0.000 0.436 295 T N 5.502 119.990 114.554 -0.111 0.000 2.861 295 T HA 0.531 4.881 4.350 -0.000 0.000 0.287 295 T C -0.052 174.595 174.700 -0.088 0.000 1.003 295 T CA -0.320 61.761 62.100 -0.031 0.000 0.977 295 T CB 1.563 70.477 68.868 0.077 0.000 0.996 295 T HN 0.377 nan 8.240 nan 0.000 0.448 296 I N 4.214 124.781 120.570 -0.004 0.000 2.304 296 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 296 I C 0.275 176.496 176.117 0.175 0.000 1.018 296 I CA -0.941 60.370 61.300 0.018 0.000 1.260 296 I CB 0.533 38.614 38.000 0.136 0.000 1.390 296 I HN 0.543 nan 8.210 nan 0.000 0.475 297 H N 4.027 123.164 119.070 0.112 0.000 2.790 297 H HA 0.215 4.771 4.556 -0.000 0.000 0.358 297 H C 0.271 175.622 175.328 0.038 0.000 1.103 297 H CA -0.297 55.793 56.048 0.071 0.000 1.426 297 H CB 0.554 30.349 29.762 0.056 0.000 1.424 297 H HN 0.552 nan 8.280 nan 0.000 0.599 298 T N -0.918 113.691 114.554 0.092 0.000 2.848 298 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 298 T C 0.358 175.028 174.700 -0.051 0.000 0.995 298 T CA -1.001 61.052 62.100 -0.078 0.000 0.970 298 T CB 1.274 69.964 68.868 -0.297 0.000 0.976 298 T HN 0.590 nan 8.240 nan 0.000 0.441 299 S N 1.690 117.359 115.700 -0.051 0.000 2.611 299 S HA 0.691 5.161 4.470 -0.000 0.000 0.252 299 S C 0.317 174.878 174.600 -0.066 0.000 1.369 299 S CA 0.056 58.231 58.200 -0.043 0.000 0.975 299 S CB -0.055 63.121 63.200 -0.041 0.000 0.937 299 S HN 1.643 nan 8.310 nan 0.000 0.584 300 K N 0.000 120.368 120.400 -0.053 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543