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 5gss_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.088 177.300 -0.353 0.000 1.155 2 P CA 0.000 62.908 63.100 -0.321 0.000 0.800 2 P CB 0.000 31.598 31.700 -0.171 0.000 0.726 3 Y N -0.309 119.967 120.300 -0.041 0.000 2.446 3 Y HA 0.688 5.241 4.550 0.005 0.000 0.338 3 Y C 0.216 176.014 175.900 -0.171 0.000 1.055 3 Y CA -0.166 57.822 58.100 -0.187 0.000 1.101 3 Y CB 2.216 40.679 38.460 0.005 0.000 1.221 3 Y HN 0.139 nan 8.280 nan 0.000 0.460 4 T N 2.219 116.617 114.554 -0.260 0.000 3.071 4 T HA 0.445 4.798 4.350 0.005 0.000 0.311 4 T C -1.379 173.194 174.700 -0.211 0.000 1.042 4 T CA -0.724 61.302 62.100 -0.123 0.000 1.028 4 T CB 1.179 69.977 68.868 -0.118 0.000 1.068 4 T HN 0.549 nan 8.240 nan 0.000 0.451 5 V N 2.611 122.578 119.914 0.088 0.000 2.384 5 V HA 0.821 4.944 4.120 0.005 0.000 0.287 5 V C -0.791 175.384 176.094 0.134 0.000 1.020 5 V CA -0.541 61.860 62.300 0.168 0.000 0.850 5 V CB 1.276 33.247 31.823 0.247 0.000 0.987 5 V HN 0.659 nan 8.190 nan 0.000 0.436 6 V N 8.003 127.970 119.914 0.088 0.000 2.350 6 V HA 0.619 4.742 4.120 0.005 0.000 0.276 6 V C -0.483 175.665 176.094 0.089 0.000 1.028 6 V CA -0.247 62.092 62.300 0.064 0.000 0.860 6 V CB 0.661 32.502 31.823 0.031 0.000 0.990 6 V HN 0.959 nan 8.190 nan 0.000 0.453 7 Y N 4.424 124.628 120.300 -0.160 0.000 2.689 7 Y HA 0.625 5.178 4.550 0.004 0.000 0.333 7 Y C -0.825 174.882 175.900 -0.322 0.000 1.208 7 Y CA -2.056 55.866 58.100 -0.297 0.000 1.055 7 Y CB 1.522 39.931 38.460 -0.086 0.000 1.304 7 Y HN 0.474 nan 8.280 nan 0.000 0.455 8 F N 3.927 123.466 119.950 -0.686 0.000 2.403 8 F HA 0.370 4.900 4.527 0.004 0.000 0.320 8 F C -1.640 173.964 175.800 -0.326 0.000 1.176 8 F CA -2.042 55.651 58.000 -0.512 0.000 1.206 8 F CB 0.088 38.693 39.000 -0.658 0.000 1.235 8 F HN 0.184 nan 8.300 nan 0.000 0.565 9 P HA 0.102 nan 4.420 nan 0.000 0.231 9 P C -0.911 176.409 177.300 0.034 0.000 1.756 9 P CA 0.362 63.491 63.100 0.048 0.000 0.990 9 P CB -0.261 31.465 31.700 0.043 0.000 1.973 10 V N -1.011 118.938 119.914 0.058 0.000 3.159 10 V HA 0.471 4.594 4.120 0.005 0.000 0.308 10 V C 1.262 177.499 176.094 0.237 0.000 1.190 10 V CA -1.178 61.176 62.300 0.090 0.000 1.037 10 V CB 2.420 34.276 31.823 0.055 0.000 1.060 10 V HN -0.037 nan 8.190 nan 0.000 0.437 11 R N 1.365 121.964 120.500 0.166 0.000 2.052 11 R HA 0.283 4.626 4.340 0.005 0.000 0.226 11 R C 1.784 178.260 176.300 0.294 0.000 1.145 11 R CA 1.266 57.474 56.100 0.179 0.000 0.952 11 R CB -0.829 29.483 30.300 0.020 0.000 0.847 11 R HN 1.383 nan 8.270 nan 0.000 0.431 12 G N 1.525 110.490 108.800 0.274 0.000 2.672 12 G HA2 -0.415 3.548 3.960 0.005 0.000 0.356 12 G HA3 -0.415 3.548 3.960 0.005 0.000 0.356 12 G C 0.586 175.604 174.900 0.197 0.000 1.312 12 G CA 1.017 46.307 45.100 0.317 0.000 0.980 12 G HN 0.401 nan 8.290 nan 0.000 0.540 13 R N -0.718 119.878 120.500 0.160 0.000 2.323 13 R HA 0.174 4.517 4.340 0.005 0.000 0.198 13 R C 1.844 177.986 176.300 -0.263 0.000 0.988 13 R CA 0.743 56.815 56.100 -0.047 0.000 1.041 13 R CB -0.366 29.926 30.300 -0.014 0.000 0.926 13 R HN 0.389 nan 8.270 nan 0.000 0.476 14 C N -1.062 118.032 119.300 -0.343 0.000 3.065 14 C HA 0.296 4.758 4.460 0.005 0.000 0.285 14 C C 2.475 177.405 174.990 -0.099 0.000 1.257 14 C CA -0.188 58.630 59.018 -0.334 0.000 1.691 14 C CB 0.102 27.556 27.740 -0.476 0.000 2.089 14 C HN 0.540 nan 8.230 nan 0.000 0.630 15 A N 1.505 124.343 122.820 0.031 0.000 1.873 15 A HA -0.096 4.227 4.320 0.005 0.000 0.218 15 A C 2.355 179.995 177.584 0.092 0.000 1.193 15 A CA 2.419 54.556 52.037 0.166 0.000 0.629 15 A CB -0.973 18.154 19.000 0.210 0.000 0.826 15 A HN 0.566 nan 8.150 nan 0.000 0.447 16 A N 0.137 122.964 122.820 0.012 0.000 1.858 16 A HA -0.015 4.308 4.320 0.005 0.000 0.216 16 A C 2.163 179.638 177.584 -0.182 0.000 1.190 16 A CA 1.892 53.917 52.037 -0.020 0.000 0.617 16 A CB -0.923 18.080 19.000 0.004 0.000 0.827 16 A HN 1.134 nan 8.150 nan 0.000 0.443 17 L N -1.615 119.445 121.223 -0.270 0.000 2.131 17 L HA -0.056 4.287 4.340 0.005 0.000 0.210 17 L C 2.180 178.682 176.870 -0.614 0.000 1.092 17 L CA 2.126 56.691 54.840 -0.458 0.000 0.759 17 L CB -0.756 40.997 42.059 -0.509 0.000 0.903 17 L HN 0.204 nan 8.230 nan 0.000 0.435 18 R N -0.263 119.938 120.500 -0.498 0.000 2.066 18 R HA 0.019 4.362 4.340 0.005 0.000 0.232 18 R C 2.326 178.111 176.300 -0.858 0.000 1.131 18 R CA 1.938 57.635 56.100 -0.673 0.000 0.955 18 R CB -0.483 29.766 30.300 -0.085 0.000 0.851 18 R HN 0.415 nan 8.270 nan 0.000 0.432 19 M N 0.556 119.844 119.600 -0.520 0.000 2.108 19 M HA -0.197 4.286 4.480 0.005 0.000 0.261 19 M C 2.413 178.294 176.300 -0.699 0.000 1.066 19 M CA 1.548 56.570 55.300 -0.463 0.000 1.107 19 M CB -0.417 32.162 32.600 -0.036 0.000 1.356 19 M HN 0.244 nan 8.290 nan 0.000 0.406 20 L N 0.769 121.397 121.223 -0.992 0.000 1.970 20 L HA -0.247 4.096 4.340 0.005 0.000 0.212 20 L C 2.314 178.673 176.870 -0.852 0.000 1.071 20 L CA 1.526 55.495 54.840 -1.452 0.000 0.751 20 L CB -0.289 41.103 42.059 -1.113 0.000 0.889 20 L HN 0.254 nan 8.230 nan 0.000 0.432 21 L N -0.165 120.579 121.223 -0.798 0.000 2.013 21 L HA -0.257 4.086 4.340 0.005 0.000 0.212 21 L C 2.865 179.542 176.870 -0.323 0.000 1.073 21 L CA 1.430 55.881 54.840 -0.648 0.000 0.753 21 L CB -0.918 40.448 42.059 -1.155 0.000 0.890 21 L HN 0.423 nan 8.230 nan 0.000 0.432 22 A N -0.168 122.419 122.820 -0.388 0.000 1.858 22 A HA -0.303 4.020 4.320 0.005 0.000 0.216 22 A C 1.993 179.532 177.584 -0.076 0.000 1.190 22 A CA 2.207 54.189 52.037 -0.092 0.000 0.617 22 A CB -0.775 17.973 19.000 -0.420 0.000 0.827 22 A HN 0.443 nan 8.150 nan 0.000 0.443 23 D N -1.034 119.270 120.400 -0.160 0.000 2.178 23 D HA -0.116 4.527 4.640 0.005 0.000 0.201 23 D C 1.694 177.988 176.300 -0.010 0.000 0.980 23 D CA 1.005 54.991 54.000 -0.024 0.000 0.842 23 D CB -0.013 40.845 40.800 0.096 0.000 0.948 23 D HN 0.317 nan 8.370 nan 0.000 0.472 24 Q N -0.584 119.166 119.800 -0.083 0.000 2.365 24 Q HA 0.201 4.544 4.340 0.005 0.000 0.203 24 Q C 1.194 177.200 176.000 0.010 0.000 0.929 24 Q CA 0.608 56.387 55.803 -0.039 0.000 0.948 24 Q CB 0.441 29.120 28.738 -0.098 0.000 1.043 24 Q HN 0.382 nan 8.270 nan 0.000 0.505 25 G N 1.488 110.309 108.800 0.035 0.000 2.225 25 G HA2 -0.243 3.720 3.960 0.005 0.000 0.267 25 G HA3 -0.243 3.720 3.960 0.005 0.000 0.267 25 G C 0.073 175.041 174.900 0.114 0.000 1.024 25 G CA 0.180 45.323 45.100 0.073 0.000 0.784 25 G HN 0.208 nan 8.290 nan 0.000 0.507 26 Q N -0.020 119.875 119.800 0.158 0.000 2.227 26 Q HA 0.614 4.957 4.340 0.005 0.000 0.245 26 Q C 0.192 176.431 176.000 0.398 0.000 0.926 26 Q CA -0.141 55.819 55.803 0.261 0.000 0.895 26 Q CB 1.611 30.511 28.738 0.271 0.000 1.230 26 Q HN 0.298 nan 8.270 nan 0.000 0.450 27 S N 1.532 117.447 115.700 0.358 0.000 2.509 27 S HA 0.727 5.200 4.470 0.005 0.000 0.297 27 S C -0.781 174.106 174.600 0.479 0.000 1.118 27 S CA -0.811 57.555 58.200 0.277 0.000 1.074 27 S CB 0.634 63.894 63.200 0.100 0.000 1.038 27 S HN 0.582 nan 8.310 nan 0.000 0.498 28 W N 1.465 122.830 121.300 0.109 0.000 3.137 28 W HA 0.764 5.427 4.660 0.005 0.000 0.324 28 W C -1.432 175.127 176.519 0.066 0.000 1.253 28 W CA -1.080 56.338 57.345 0.122 0.000 1.183 28 W CB 0.689 30.245 29.460 0.161 0.000 1.424 28 W HN 0.473 nan 8.180 nan 0.000 0.566 29 K N 1.795 122.311 120.400 0.193 0.000 2.159 29 K HA 0.370 4.693 4.320 0.005 0.000 0.266 29 K C -0.710 175.995 176.600 0.175 0.000 0.975 29 K CA -0.134 56.189 56.287 0.060 0.000 0.865 29 K CB 1.388 33.910 32.500 0.037 0.000 1.087 29 K HN 0.436 nan 8.250 nan 0.000 0.446 30 E N 3.415 123.678 120.200 0.105 0.000 2.109 30 E HA 0.149 4.502 4.350 0.005 0.000 0.278 30 E C -0.788 175.875 176.600 0.106 0.000 0.954 30 E CA -0.498 56.007 56.400 0.175 0.000 0.779 30 E CB 1.474 31.279 29.700 0.175 0.000 1.093 30 E HN 0.517 nan 8.360 nan 0.000 0.401 31 E N 2.576 122.837 120.200 0.103 0.000 2.063 31 E HA 0.208 4.561 4.350 0.005 0.000 0.265 31 E C -0.499 176.140 176.600 0.065 0.000 0.919 31 E CA -0.619 55.820 56.400 0.065 0.000 0.756 31 E CB 1.542 31.270 29.700 0.047 0.000 1.120 31 E HN 0.176 nan 8.360 nan 0.000 0.414 32 V N 3.548 123.499 119.914 0.062 0.000 2.508 32 V HA 0.105 4.227 4.120 0.005 0.000 0.281 32 V C 0.413 176.529 176.094 0.038 0.000 1.041 32 V CA -0.424 61.907 62.300 0.053 0.000 1.016 32 V CB 1.298 33.158 31.823 0.062 0.000 0.984 32 V HN 0.280 nan 8.190 nan 0.000 0.478 33 V N 5.049 124.962 119.914 -0.002 0.000 2.357 33 V HA 0.372 4.495 4.120 0.005 0.000 0.284 33 V C 0.551 176.744 176.094 0.165 0.000 1.018 33 V CA -0.490 61.832 62.300 0.036 0.000 0.841 33 V CB 1.779 33.523 31.823 -0.130 0.000 0.991 33 V HN 1.046 nan 8.190 nan 0.000 0.437 34 T N 1.609 116.270 114.554 0.178 0.000 2.882 34 T HA 0.286 4.639 4.350 0.005 0.000 0.287 34 T C 1.232 176.080 174.700 0.247 0.000 1.014 34 T CA -0.074 62.131 62.100 0.175 0.000 1.049 34 T CB 1.788 70.724 68.868 0.113 0.000 1.001 34 T HN 0.284 nan 8.240 nan 0.000 0.525 35 V N 1.512 121.521 119.914 0.158 0.000 2.469 35 V HA -0.166 3.957 4.120 0.005 0.000 0.251 35 V C 2.309 178.519 176.094 0.194 0.000 1.064 35 V CA 2.312 64.699 62.300 0.146 0.000 1.066 35 V CB -0.978 30.859 31.823 0.023 0.000 0.667 35 V HN 0.987 nan 8.190 nan 0.000 0.461 36 E N -0.169 120.114 120.200 0.139 0.000 2.031 36 E HA -0.183 4.170 4.350 0.005 0.000 0.193 36 E C 2.221 178.903 176.600 0.137 0.000 0.994 36 E CA 2.030 58.496 56.400 0.110 0.000 0.800 36 E CB -0.689 29.057 29.700 0.077 0.000 0.752 36 E HN 0.597 nan 8.360 nan 0.000 0.447 37 T N 0.670 115.325 114.554 0.168 0.000 2.720 37 T HA -0.209 4.144 4.350 0.005 0.000 0.268 37 T C 1.269 176.116 174.700 0.245 0.000 1.037 37 T CA 1.156 63.361 62.100 0.174 0.000 1.144 37 T CB -0.427 68.547 68.868 0.177 0.000 0.864 37 T HN 0.383 nan 8.240 nan 0.000 0.444 38 W N 1.816 123.194 121.300 0.130 0.000 2.355 38 W HA -0.166 4.496 4.660 0.003 0.000 0.309 38 W C 2.070 178.648 176.519 0.098 0.000 1.206 38 W CA 1.168 58.614 57.345 0.168 0.000 1.284 38 W CB -0.211 29.441 29.460 0.320 0.000 1.145 38 W HN 0.350 nan 8.180 nan 0.000 0.502 39 Q N -0.004 119.897 119.800 0.169 0.000 2.364 39 Q HA -0.231 4.112 4.340 0.005 0.000 0.209 39 Q C 2.094 178.065 176.000 -0.047 0.000 0.977 39 Q CA 1.214 57.027 55.803 0.016 0.000 0.885 39 Q CB -0.355 28.424 28.738 0.069 0.000 0.941 39 Q HN 0.373 nan 8.270 nan 0.000 0.464 40 E N -0.271 119.914 120.200 -0.024 0.000 2.085 40 E HA -0.207 4.146 4.350 0.005 0.000 0.194 40 E C 1.290 177.833 176.600 -0.095 0.000 0.994 40 E CA 1.487 57.864 56.400 -0.037 0.000 0.801 40 E CB 0.061 29.757 29.700 -0.007 0.000 0.743 40 E HN 0.463 nan 8.360 nan 0.000 0.453 41 G N -0.238 108.453 108.800 -0.181 0.000 2.313 41 G HA2 -0.361 3.602 3.960 0.005 0.000 0.215 41 G HA3 -0.361 3.602 3.960 0.005 0.000 0.215 41 G C 1.329 176.098 174.900 -0.218 0.000 1.023 41 G CA 1.025 45.981 45.100 -0.240 0.000 0.626 41 G HN 0.466 nan 8.290 nan 0.000 0.503 42 S N 0.874 116.494 115.700 -0.132 0.000 2.359 42 S HA 0.047 4.520 4.470 0.005 0.000 0.224 42 S C 2.265 176.810 174.600 -0.092 0.000 1.035 42 S CA 1.499 59.644 58.200 -0.091 0.000 1.018 42 S CB -0.458 62.715 63.200 -0.045 0.000 0.876 42 S HN 0.691 nan 8.310 nan 0.000 0.448 43 L N 1.667 122.843 121.223 -0.079 0.000 1.970 43 L HA -0.172 4.171 4.340 0.005 0.000 0.212 43 L C 2.889 179.708 176.870 -0.084 0.000 1.071 43 L CA 2.261 57.098 54.840 -0.004 0.000 0.751 43 L CB -0.588 41.547 42.059 0.126 0.000 0.889 43 L HN 0.440 nan 8.230 nan 0.000 0.432 44 K N -0.237 119.894 120.400 -0.448 0.000 2.059 44 K HA -0.262 4.061 4.320 0.005 0.000 0.212 44 K C 1.942 178.408 176.600 -0.224 0.000 1.050 44 K CA 1.796 57.717 56.287 -0.610 0.000 0.927 44 K CB -0.187 31.617 32.500 -1.159 0.000 0.714 44 K HN 0.451 nan 8.250 nan 0.000 0.447 45 A N 0.919 123.616 122.820 -0.205 0.000 1.940 45 A HA -0.187 4.136 4.320 0.005 0.000 0.219 45 A C 2.078 179.611 177.584 -0.086 0.000 1.176 45 A CA 2.408 54.371 52.037 -0.124 0.000 0.631 45 A CB -0.739 18.196 19.000 -0.108 0.000 0.814 45 A HN 0.613 nan 8.150 nan 0.000 0.446 46 S N -1.798 113.870 115.700 -0.054 0.000 2.522 46 S HA 0.014 4.487 4.470 0.005 0.000 0.227 46 S C 0.657 175.242 174.600 -0.024 0.000 0.986 46 S CA 0.297 58.486 58.200 -0.018 0.000 0.929 46 S CB -1.140 62.077 63.200 0.028 0.000 0.769 46 S HN 0.448 nan 8.310 nan 0.000 0.529 47 C N 2.676 121.949 119.300 -0.046 0.000 2.585 47 C HA 0.369 4.832 4.460 0.005 0.000 0.406 47 C C 1.873 176.547 174.990 -0.526 0.000 1.312 47 C CA -0.782 58.099 59.018 -0.228 0.000 1.924 47 C CB -0.056 27.731 27.740 0.078 0.000 2.578 47 C HN 0.618 nan 8.230 nan 0.000 0.580 48 L N 3.752 124.305 121.223 -1.118 0.000 2.010 48 L HA -0.195 4.148 4.340 0.005 0.000 0.219 48 L C 1.220 177.668 176.870 -0.703 0.000 1.077 48 L CA 2.358 56.661 54.840 -0.895 0.000 0.773 48 L CB -0.547 40.851 42.059 -1.101 0.000 0.892 48 L HN 0.794 nan 8.230 nan 0.000 0.436 49 Y N -0.424 119.708 120.300 -0.281 0.000 2.681 49 Y HA 0.487 5.038 4.550 0.002 0.000 0.267 49 Y C 1.543 177.434 175.900 -0.015 0.000 1.166 49 Y CA -0.282 57.762 58.100 -0.093 0.000 1.209 49 Y CB -0.176 38.263 38.460 -0.034 0.000 1.161 49 Y HN 0.243 nan 8.280 nan 0.000 0.534 50 G N 0.666 109.501 108.800 0.058 0.000 2.258 50 G HA2 -0.268 3.695 3.960 0.005 0.000 0.274 50 G HA3 -0.268 3.695 3.960 0.005 0.000 0.274 50 G C -0.014 175.116 174.900 0.383 0.000 1.021 50 G CA 0.413 45.599 45.100 0.143 0.000 0.798 50 G HN 0.442 nan 8.290 nan 0.000 0.507 51 Q N -1.701 118.335 119.800 0.394 0.000 2.553 51 Q HA 0.773 5.115 4.340 0.005 0.000 0.293 51 Q C -0.292 175.933 176.000 0.374 0.000 1.038 51 Q CA -1.019 55.054 55.803 0.450 0.000 0.777 51 Q CB 1.856 30.779 28.738 0.308 0.000 1.487 51 Q HN 0.222 nan 8.270 nan 0.000 0.426 52 L N 1.395 122.730 121.223 0.187 0.000 2.303 52 L HA 0.634 4.977 4.340 0.005 0.000 0.266 52 L C -2.156 174.863 176.870 0.248 0.000 1.011 52 L CA -2.082 52.837 54.840 0.132 0.000 0.818 52 L CB 1.504 43.387 42.059 -0.294 0.000 1.326 52 L HN 0.450 nan 8.230 nan 0.000 0.435 53 P HA 0.111 nan 4.420 nan 0.000 0.272 53 P C -1.511 175.856 177.300 0.111 0.000 1.230 53 P CA -0.375 62.772 63.100 0.078 0.000 0.788 53 P CB 1.245 32.829 31.700 -0.194 0.000 0.949 54 K N 1.559 121.992 120.400 0.055 0.000 2.324 54 K HA 0.509 4.831 4.320 0.005 0.000 0.253 54 K C -1.852 174.725 176.600 -0.040 0.000 0.932 54 K CA -0.699 55.516 56.287 -0.121 0.000 0.799 54 K CB 1.096 33.561 32.500 -0.058 0.000 1.154 54 K HN 0.348 nan 8.250 nan 0.000 0.425 55 F N 2.439 122.209 119.950 -0.299 0.000 2.565 55 F HA 0.369 4.898 4.527 0.004 0.000 0.313 55 F C -1.239 174.464 175.800 -0.162 0.000 1.091 55 F CA -0.374 57.515 58.000 -0.185 0.000 0.915 55 F CB 2.202 41.093 39.000 -0.182 0.000 1.208 55 F HN 0.496 nan 8.300 nan 0.000 0.453 56 Q N 3.895 123.302 119.800 -0.656 0.000 2.321 56 Q HA 0.286 4.629 4.340 0.005 0.000 0.270 56 Q C -1.852 173.880 176.000 -0.446 0.000 1.032 56 Q CA -0.924 54.639 55.803 -0.401 0.000 0.784 56 Q CB 2.434 31.021 28.738 -0.251 0.000 1.264 56 Q HN 0.466 nan 8.270 nan 0.000 0.448 57 D N 2.134 122.457 120.400 -0.128 0.000 2.446 57 D HA 0.394 5.037 4.640 0.005 0.000 0.251 57 D C 0.609 176.904 176.300 -0.007 0.000 1.137 57 D CA 0.575 54.618 54.000 0.072 0.000 0.890 57 D CB 0.658 41.713 40.800 0.424 0.000 1.071 57 D HN 0.741 nan 8.370 nan 0.000 0.528 58 G N 4.637 113.390 108.800 -0.078 0.000 2.556 58 G HA2 -0.317 3.646 3.960 0.005 0.000 0.283 58 G HA3 -0.317 3.646 3.960 0.005 0.000 0.283 58 G C 0.592 175.461 174.900 -0.053 0.000 1.177 58 G CA 0.490 45.552 45.100 -0.064 0.000 0.978 58 G HN 0.592 nan 8.290 nan 0.000 0.554 59 D N 0.566 120.946 120.400 -0.033 0.000 2.325 59 D HA 0.166 4.809 4.640 0.005 0.000 0.225 59 D C 1.076 177.358 176.300 -0.030 0.000 1.096 59 D CA -0.080 53.901 54.000 -0.031 0.000 0.844 59 D CB -0.010 40.777 40.800 -0.021 0.000 0.925 59 D HN 0.481 nan 8.370 nan 0.000 0.513 60 L N 1.391 122.596 121.223 -0.030 0.000 2.278 60 L HA 0.261 4.604 4.340 0.005 0.000 0.287 60 L C -0.757 176.072 176.870 -0.068 0.000 1.072 60 L CA 0.110 54.926 54.840 -0.040 0.000 0.819 60 L CB 0.955 42.991 42.059 -0.038 0.000 1.176 60 L HN -0.127 nan 8.230 nan 0.000 0.435 61 T N 5.669 120.179 114.554 -0.073 0.000 2.771 61 T HA 0.530 4.883 4.350 0.005 0.000 0.281 61 T C -0.350 174.260 174.700 -0.151 0.000 0.982 61 T CA -0.443 61.580 62.100 -0.128 0.000 0.978 61 T CB 1.549 70.354 68.868 -0.105 0.000 0.930 61 T HN 0.228 nan 8.240 nan 0.000 0.447 62 L N 3.093 124.189 121.223 -0.212 0.000 2.323 62 L HA 0.682 5.024 4.340 0.005 0.000 0.265 62 L C -0.993 175.655 176.870 -0.370 0.000 1.012 62 L CA -1.073 53.669 54.840 -0.164 0.000 0.820 62 L CB 1.438 43.452 42.059 -0.076 0.000 1.334 62 L HN 0.629 nan 8.230 nan 0.000 0.427 63 Y N 0.277 120.623 120.300 0.076 0.000 2.605 63 Y HA 0.643 5.198 4.550 0.008 0.000 0.343 63 Y C -0.650 175.313 175.900 0.106 0.000 1.036 63 Y CA -0.841 57.329 58.100 0.116 0.000 1.065 63 Y CB 1.643 40.204 38.460 0.169 0.000 1.288 63 Y HN 0.466 nan 8.280 nan 0.000 0.481 64 Q N 0.180 120.132 119.800 0.254 0.000 2.375 64 Q HA -0.123 4.220 4.340 0.005 0.000 0.245 64 Q C 0.834 176.829 176.000 -0.008 0.000 1.129 64 Q CA 0.562 56.433 55.803 0.112 0.000 0.513 64 Q CB -0.968 27.833 28.738 0.105 0.000 0.631 64 Q HN 0.998 nan 8.270 nan 0.000 0.320 65 S N 1.276 116.950 115.700 -0.043 0.000 2.374 65 S HA -0.221 4.252 4.470 0.005 0.000 0.227 65 S C 1.183 175.693 174.600 -0.150 0.000 1.037 65 S CA 1.616 59.740 58.200 -0.127 0.000 1.024 65 S CB -0.006 63.126 63.200 -0.114 0.000 0.861 65 S HN 0.641 nan 8.310 nan 0.000 0.456 66 N N 1.168 119.812 118.700 -0.094 0.000 2.309 66 N HA -0.017 4.726 4.740 0.005 0.000 0.182 66 N C 1.679 177.083 175.510 -0.177 0.000 1.018 66 N CA 1.534 54.520 53.050 -0.108 0.000 0.876 66 N CB -0.807 37.662 38.487 -0.030 0.000 0.972 66 N HN 0.530 nan 8.380 nan 0.000 0.434 67 T N 1.712 116.191 114.554 -0.125 0.000 2.777 67 T HA 0.072 4.425 4.350 0.005 0.000 0.266 67 T C 2.124 176.706 174.700 -0.196 0.000 1.040 67 T CA 0.502 62.532 62.100 -0.116 0.000 1.141 67 T CB 0.002 68.852 68.868 -0.030 0.000 0.868 67 T HN 0.158 nan 8.240 nan 0.000 0.444 68 I N 0.751 121.160 120.570 -0.268 0.000 2.226 68 I HA -0.137 4.036 4.170 0.005 0.000 0.245 68 I C 2.271 178.096 176.117 -0.487 0.000 1.100 68 I CA 1.154 62.180 61.300 -0.457 0.000 1.374 68 I CB -0.423 37.183 38.000 -0.656 0.000 1.057 68 I HN 0.192 nan 8.210 nan 0.000 0.413 69 L N 0.215 121.166 121.223 -0.453 0.000 2.017 69 L HA -0.215 4.128 4.340 0.005 0.000 0.208 69 L C 2.825 179.203 176.870 -0.820 0.000 1.073 69 L CA 1.545 56.081 54.840 -0.507 0.000 0.745 69 L CB -0.527 41.337 42.059 -0.326 0.000 0.894 69 L HN 0.173 nan 8.230 nan 0.000 0.432 70 R N -1.365 118.589 120.500 -0.910 0.000 2.092 70 R HA -0.197 4.146 4.340 0.005 0.000 0.231 70 R C 2.295 178.381 176.300 -0.356 0.000 1.119 70 R CA 1.348 56.872 56.100 -0.960 0.000 0.970 70 R CB -0.448 29.546 30.300 -0.511 0.000 0.864 70 R HN 0.387 nan 8.270 nan 0.000 0.440 71 H N 0.676 119.553 119.070 -0.322 0.000 2.293 71 H HA -0.092 4.467 4.556 0.005 0.000 0.300 71 H C 1.696 176.925 175.328 -0.164 0.000 1.082 71 H CA 1.469 57.412 56.048 -0.175 0.000 1.308 71 H CB -0.061 29.606 29.762 -0.159 0.000 1.375 71 H HN -0.028 nan 8.280 nan 0.000 0.495 72 L N 0.252 121.244 121.223 -0.385 0.000 2.083 72 L HA -0.012 4.331 4.340 0.005 0.000 0.209 72 L C 2.771 179.487 176.870 -0.256 0.000 1.083 72 L CA 1.865 56.464 54.840 -0.401 0.000 0.752 72 L CB -1.503 40.280 42.059 -0.461 0.000 0.899 72 L HN 0.579 nan 8.230 nan 0.000 0.433 73 G N -1.296 107.364 108.800 -0.233 0.000 2.418 73 G HA2 -0.294 3.668 3.960 0.005 0.000 0.217 73 G HA3 -0.294 3.668 3.960 0.005 0.000 0.217 73 G C 1.925 176.894 174.900 0.114 0.000 1.158 73 G CA 0.755 45.837 45.100 -0.030 0.000 0.771 73 G HN 0.289 nan 8.290 nan 0.000 0.545 74 R N 0.157 120.730 120.500 0.121 0.000 2.066 74 R HA -0.073 4.270 4.340 0.005 0.000 0.232 74 R C 2.940 179.240 176.300 0.000 0.000 1.131 74 R CA 2.030 58.213 56.100 0.138 0.000 0.955 74 R CB -0.413 29.949 30.300 0.104 0.000 0.851 74 R HN 0.477 nan 8.270 nan 0.000 0.432 75 T N -1.791 112.691 114.554 -0.120 0.000 2.985 75 T HA -0.001 4.352 4.350 0.005 0.000 0.266 75 T C 1.359 176.027 174.700 -0.052 0.000 1.076 75 T CA 0.486 62.518 62.100 -0.113 0.000 1.135 75 T CB 0.149 68.883 68.868 -0.223 0.000 0.890 75 T HN 0.055 nan 8.240 nan 0.000 0.480 76 L N 1.134 122.324 121.223 -0.054 0.000 2.640 76 L HA 0.504 4.847 4.340 0.005 0.000 0.230 76 L C 1.729 178.601 176.870 0.003 0.000 1.123 76 L CA 0.292 55.117 54.840 -0.024 0.000 0.900 76 L CB -0.650 41.377 42.059 -0.054 0.000 1.146 76 L HN 0.610 nan 8.230 nan 0.000 0.484 77 G N 0.749 109.564 108.800 0.026 0.000 2.272 77 G HA2 -0.263 3.700 3.960 0.005 0.000 0.280 77 G HA3 -0.263 3.700 3.960 0.005 0.000 0.280 77 G C 0.307 175.240 174.900 0.054 0.000 1.067 77 G CA 0.366 45.493 45.100 0.045 0.000 0.902 77 G HN 0.337 nan 8.290 nan 0.000 0.500 78 L N -0.943 120.336 121.223 0.093 0.000 2.999 78 L HA 0.435 4.777 4.340 0.005 0.000 0.263 78 L C 0.190 177.169 176.870 0.182 0.000 1.320 78 L CA -0.683 54.207 54.840 0.083 0.000 0.913 78 L CB 0.356 42.467 42.059 0.087 0.000 1.296 78 L HN 0.167 nan 8.230 nan 0.000 0.546 79 Y N 1.110 121.460 120.300 0.084 0.000 2.685 79 Y HA 0.531 5.084 4.550 0.005 0.000 0.257 79 Y C 0.775 176.701 175.900 0.044 0.000 1.053 79 Y CA -0.539 57.642 58.100 0.134 0.000 1.106 79 Y CB 0.796 39.358 38.460 0.170 0.000 1.193 79 Y HN 0.364 nan 8.280 nan 0.000 0.602 80 G N 1.491 110.395 108.800 0.173 0.000 2.746 80 G HA2 -0.265 3.698 3.960 0.005 0.000 0.685 80 G HA3 -0.265 3.698 3.960 0.005 0.000 0.685 80 G C 0.573 175.511 174.900 0.063 0.000 1.350 80 G CA -0.144 45.015 45.100 0.097 0.000 0.837 80 G HN 0.462 nan 8.290 nan 0.000 0.564 81 K N -0.492 119.930 120.400 0.037 0.000 2.356 81 K HA 0.332 4.654 4.320 0.005 0.000 0.195 81 K C 0.514 177.124 176.600 0.015 0.000 1.037 81 K CA 1.412 57.713 56.287 0.023 0.000 1.014 81 K CB 0.296 32.808 32.500 0.019 0.000 0.815 81 K HN 0.858 nan 8.250 nan 0.000 0.507 82 D N -0.981 119.428 120.400 0.016 0.000 2.759 82 D HA 0.017 4.660 4.640 0.005 0.000 0.321 82 D C 0.362 176.661 176.300 -0.002 0.000 1.267 82 D CA -0.790 53.212 54.000 0.003 0.000 0.933 82 D CB 0.629 41.432 40.800 0.004 0.000 1.431 82 D HN -0.107 nan 8.370 nan 0.000 0.504 83 Q N -0.799 118.994 119.800 -0.012 0.000 2.124 83 Q HA -0.212 4.131 4.340 0.005 0.000 0.202 83 Q C 1.805 177.807 176.000 0.004 0.000 0.977 83 Q CA 1.661 57.454 55.803 -0.017 0.000 0.850 83 Q CB -0.030 28.695 28.738 -0.020 0.000 0.901 83 Q HN 0.596 nan 8.270 nan 0.000 0.429 84 Q N 0.937 120.742 119.800 0.008 0.000 2.084 84 Q HA -0.203 4.140 4.340 0.005 0.000 0.202 84 Q C 1.672 177.688 176.000 0.026 0.000 0.978 84 Q CA 1.341 57.152 55.803 0.014 0.000 0.844 84 Q CB 0.174 28.919 28.738 0.010 0.000 0.898 84 Q HN 0.389 nan 8.270 nan 0.000 0.426 85 E N -0.150 120.068 120.200 0.030 0.000 2.106 85 E HA -0.163 4.190 4.350 0.005 0.000 0.192 85 E C 1.938 178.586 176.600 0.080 0.000 0.984 85 E CA 0.723 57.148 56.400 0.042 0.000 0.806 85 E CB -0.103 29.621 29.700 0.039 0.000 0.750 85 E HN 0.471 nan 8.360 nan 0.000 0.458 86 A N 1.734 124.614 122.820 0.100 0.000 1.908 86 A HA -0.153 4.170 4.320 0.005 0.000 0.218 86 A C 2.415 180.125 177.584 0.209 0.000 1.181 86 A CA 1.781 53.937 52.037 0.199 0.000 0.627 86 A CB -0.591 18.406 19.000 -0.005 0.000 0.818 86 A HN 0.292 nan 8.150 nan 0.000 0.445 87 A N -0.245 122.637 122.820 0.104 0.000 1.902 87 A HA -0.026 4.296 4.320 0.005 0.000 0.217 87 A C 2.161 179.790 177.584 0.074 0.000 1.181 87 A CA 1.493 53.584 52.037 0.089 0.000 0.623 87 A CB -0.616 18.412 19.000 0.047 0.000 0.818 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.579 120.673 121.223 0.049 0.000 2.083 88 L HA -0.144 4.199 4.340 0.005 0.000 0.209 88 L C 2.473 179.342 176.870 -0.001 0.000 1.083 88 L CA 0.885 55.736 54.840 0.018 0.000 0.752 88 L CB -0.613 41.450 42.059 0.008 0.000 0.899 88 L HN 0.226 nan 8.230 nan 0.000 0.433 89 V N -0.223 119.690 119.914 -0.002 0.000 2.343 89 V HA -0.286 3.837 4.120 0.005 0.000 0.247 89 V C 2.144 178.165 176.094 -0.123 0.000 1.051 89 V CA 1.841 64.060 62.300 -0.135 0.000 1.036 89 V CB -0.473 31.245 31.823 -0.176 0.000 0.654 89 V HN 0.429 nan 8.190 nan 0.000 0.451 90 D N -0.642 119.801 120.400 0.072 0.000 2.117 90 D HA -0.192 4.451 4.640 0.005 0.000 0.197 90 D C 2.066 178.410 176.300 0.073 0.000 0.987 90 D CA 1.505 55.588 54.000 0.139 0.000 0.829 90 D CB -0.242 40.682 40.800 0.206 0.000 0.961 90 D HN 0.381 nan 8.370 nan 0.000 0.460 91 M N 0.365 119.993 119.600 0.047 0.000 2.149 91 M HA -0.173 4.310 4.480 0.005 0.000 0.261 91 M C 1.864 178.184 176.300 0.034 0.000 1.064 91 M CA 1.182 56.500 55.300 0.030 0.000 1.102 91 M CB 0.143 32.749 32.600 0.009 0.000 1.369 91 M HN -0.143 nan 8.290 nan 0.000 0.408 92 V N 0.722 120.651 119.914 0.024 0.000 2.270 92 V HA -0.263 3.860 4.120 0.005 0.000 0.245 92 V C 2.006 178.157 176.094 0.096 0.000 1.043 92 V CA 2.222 64.572 62.300 0.084 0.000 1.014 92 V CB -1.102 30.725 31.823 0.006 0.000 0.645 92 V HN 0.551 nan 8.190 nan 0.000 0.447 93 N N 0.441 119.140 118.700 -0.002 0.000 2.104 93 N HA -0.192 4.551 4.740 0.005 0.000 0.190 93 N C 1.456 177.022 175.510 0.093 0.000 1.024 93 N CA 1.685 54.756 53.050 0.036 0.000 0.853 93 N CB -0.233 38.316 38.487 0.103 0.000 1.008 93 N HN 0.444 nan 8.380 nan 0.000 0.424 94 D N -1.008 119.449 120.400 0.095 0.000 2.144 94 D HA -0.059 4.584 4.640 0.005 0.000 0.199 94 D C 1.850 178.211 176.300 0.102 0.000 0.984 94 D CA 1.269 55.322 54.000 0.089 0.000 0.834 94 D CB -0.813 40.029 40.800 0.070 0.000 0.955 94 D HN 0.436 nan 8.370 nan 0.000 0.465 95 G N 0.553 109.433 108.800 0.133 0.000 2.402 95 G HA2 -0.186 3.777 3.960 0.005 0.000 0.216 95 G HA3 -0.186 3.777 3.960 0.005 0.000 0.216 95 G C 1.854 176.947 174.900 0.320 0.000 1.162 95 G CA 0.672 45.886 45.100 0.190 0.000 0.777 95 G HN 0.231 nan 8.290 nan 0.000 0.539 96 V N 0.993 121.066 119.914 0.265 0.000 2.295 96 V HA -0.177 3.946 4.120 0.005 0.000 0.246 96 V C 2.679 178.829 176.094 0.093 0.000 1.049 96 V CA 2.361 64.707 62.300 0.076 0.000 1.024 96 V CB -0.362 31.414 31.823 -0.078 0.000 0.648 96 V HN 0.503 nan 8.190 nan 0.000 0.447 97 E N 0.711 120.968 120.200 0.096 0.000 2.085 97 E HA -0.248 4.105 4.350 0.005 0.000 0.194 97 E C 1.755 178.422 176.600 0.111 0.000 0.994 97 E CA 1.878 58.334 56.400 0.093 0.000 0.801 97 E CB -0.419 29.328 29.700 0.079 0.000 0.743 97 E HN 0.595 nan 8.360 nan 0.000 0.453 98 D N -0.357 120.111 120.400 0.113 0.000 2.104 98 D HA -0.161 4.482 4.640 0.005 0.000 0.194 98 D C 1.822 178.207 176.300 0.141 0.000 0.994 98 D CA 1.117 55.182 54.000 0.109 0.000 0.830 98 D CB -0.366 40.484 40.800 0.084 0.000 0.959 98 D HN 0.229 nan 8.370 nan 0.000 0.452 99 L N 0.680 122.001 121.223 0.163 0.000 2.156 99 L HA -0.011 4.332 4.340 0.005 0.000 0.208 99 L C 2.177 179.222 176.870 0.292 0.000 1.095 99 L CA 1.410 56.371 54.840 0.201 0.000 0.770 99 L CB -0.395 41.759 42.059 0.159 0.000 0.914 99 L HN -0.123 nan 8.230 nan 0.000 0.439 100 R N -1.389 119.248 120.500 0.229 0.000 2.081 100 R HA -0.186 4.157 4.340 0.005 0.000 0.235 100 R C 2.337 178.818 176.300 0.302 0.000 1.131 100 R CA 1.959 58.213 56.100 0.255 0.000 0.960 100 R CB -0.619 29.773 30.300 0.153 0.000 0.856 100 R HN 0.499 nan 8.270 nan 0.000 0.436 101 C N 0.740 120.174 119.300 0.224 0.000 2.425 101 C HA -0.045 4.418 4.460 0.005 0.000 0.277 101 C C 2.393 177.519 174.990 0.227 0.000 1.280 101 C CA 0.849 59.984 59.018 0.195 0.000 1.744 101 C CB -0.618 27.204 27.740 0.136 0.000 1.989 101 C HN 0.519 nan 8.230 nan 0.000 0.491 102 K N -0.432 120.133 120.400 0.276 0.000 2.057 102 K HA -0.170 4.153 4.320 0.005 0.000 0.206 102 K C 1.949 178.780 176.600 0.386 0.000 1.050 102 K CA 1.599 58.088 56.287 0.337 0.000 0.935 102 K CB -0.414 32.314 32.500 0.379 0.000 0.715 102 K HN 0.637 nan 8.250 nan 0.000 0.439 103 Y N 1.895 122.376 120.300 0.303 0.000 2.097 103 Y HA -0.233 4.320 4.550 0.006 0.000 0.282 103 Y C 1.874 177.776 175.900 0.003 0.000 1.152 103 Y CA 1.492 59.637 58.100 0.074 0.000 1.136 103 Y CB -0.235 38.315 38.460 0.149 0.000 0.975 103 Y HN -0.071 nan 8.280 nan 0.000 0.498 104 I N -0.753 119.935 120.570 0.196 0.000 2.208 104 I HA -0.347 3.825 4.170 0.005 0.000 0.245 104 I C 2.796 179.002 176.117 0.147 0.000 1.097 104 I CA 1.690 63.106 61.300 0.193 0.000 1.363 104 I CB -0.695 37.486 38.000 0.302 0.000 1.051 104 I HN 0.264 nan 8.210 nan 0.000 0.413 105 S N 0.916 116.684 115.700 0.114 0.000 2.359 105 S HA -0.202 4.271 4.470 0.005 0.000 0.224 105 S C 1.976 176.582 174.600 0.011 0.000 1.035 105 S CA 1.564 59.820 58.200 0.092 0.000 1.018 105 S CB -0.346 62.916 63.200 0.105 0.000 0.876 105 S HN 0.343 nan 8.310 nan 0.000 0.448 106 L N 2.125 123.285 121.223 -0.106 0.000 1.970 106 L HA -0.051 4.292 4.340 0.005 0.000 0.212 106 L C 2.072 178.812 176.870 -0.218 0.000 1.071 106 L CA 1.872 56.574 54.840 -0.230 0.000 0.751 106 L CB -0.881 40.838 42.059 -0.566 0.000 0.889 106 L HN 0.288 nan 8.230 nan 0.000 0.432 107 I N -0.709 119.635 120.570 -0.376 0.000 2.145 107 I HA -0.354 3.819 4.170 0.005 0.000 0.244 107 I C 2.505 178.361 176.117 -0.435 0.000 1.075 107 I CA 2.019 63.058 61.300 -0.435 0.000 1.332 107 I CB -1.458 36.067 38.000 -0.791 0.000 1.033 107 I HN 0.363 nan 8.210 nan 0.000 0.410 108 Y N -0.215 120.028 120.300 -0.095 0.000 2.509 108 Y HA 0.030 4.584 4.550 0.006 0.000 0.270 108 Y C 2.557 178.438 175.900 -0.032 0.000 1.103 108 Y CA 0.684 58.749 58.100 -0.059 0.000 1.278 108 Y CB -0.378 38.052 38.460 -0.050 0.000 1.087 108 Y HN 0.036 nan 8.280 nan 0.000 0.542 109 T N -0.344 114.269 114.554 0.099 0.000 3.042 109 T HA 0.037 4.390 4.350 0.005 0.000 0.245 109 T C 0.279 175.002 174.700 0.038 0.000 1.029 109 T CA 0.803 62.944 62.100 0.067 0.000 1.120 109 T CB -0.207 68.700 68.868 0.065 0.000 0.917 109 T HN 0.535 nan 8.240 nan 0.000 0.467 110 N N -0.329 118.383 118.700 0.019 0.000 2.926 110 N HA 0.138 4.881 4.740 0.005 0.000 0.201 110 N C 0.057 175.564 175.510 -0.005 0.000 1.419 110 N CA -0.386 52.674 53.050 0.017 0.000 0.838 110 N CB -0.401 38.095 38.487 0.014 0.000 1.534 110 N HN 0.003 nan 8.380 nan 0.000 0.569 111 Y N 1.446 121.678 120.300 -0.112 0.000 2.089 111 Y HA -0.152 4.400 4.550 0.004 0.000 0.282 111 Y C 1.853 177.700 175.900 -0.089 0.000 1.139 111 Y CA 1.979 59.992 58.100 -0.145 0.000 1.123 111 Y CB 0.172 38.525 38.460 -0.179 0.000 0.980 111 Y HN 0.383 nan 8.280 nan 0.000 0.493 112 E N 0.404 120.711 120.200 0.178 0.000 2.021 112 E HA -0.233 4.120 4.350 0.005 0.000 0.200 112 E C 2.345 178.947 176.600 0.004 0.000 1.015 112 E CA 1.832 58.295 56.400 0.105 0.000 0.824 112 E CB -0.858 28.898 29.700 0.094 0.000 0.762 112 E HN 0.542 nan 8.360 nan 0.000 0.454 113 A N 0.048 122.870 122.820 0.003 0.000 1.968 113 A HA 0.045 4.368 4.320 0.005 0.000 0.217 113 A C 2.265 179.836 177.584 -0.022 0.000 1.169 113 A CA 1.561 53.595 52.037 -0.005 0.000 0.638 113 A CB -0.676 18.328 19.000 0.006 0.000 0.812 113 A HN 0.320 nan 8.150 nan 0.000 0.446 114 G N -1.072 107.701 108.800 -0.044 0.000 3.088 114 G HA2 0.044 4.007 3.960 0.005 0.000 0.217 114 G HA3 0.044 4.007 3.960 0.005 0.000 0.217 114 G C 1.324 176.184 174.900 -0.066 0.000 1.159 114 G CA 0.631 45.710 45.100 -0.034 0.000 0.760 114 G HN 0.517 nan 8.290 nan 0.000 0.550 115 K N 0.777 121.060 120.400 -0.194 0.000 2.032 115 K HA -0.137 4.186 4.320 0.005 0.000 0.209 115 K C 1.787 178.350 176.600 -0.063 0.000 1.048 115 K CA 1.687 57.814 56.287 -0.268 0.000 0.927 115 K CB -0.032 32.150 32.500 -0.530 0.000 0.712 115 K HN 0.072 nan 8.250 nan 0.000 0.441 116 D N 1.044 121.420 120.400 -0.040 0.000 2.092 116 D HA -0.166 4.477 4.640 0.005 0.000 0.193 116 D C 1.652 177.974 176.300 0.037 0.000 0.994 116 D CA 1.310 55.314 54.000 0.006 0.000 0.828 116 D CB -0.461 40.340 40.800 0.002 0.000 0.963 116 D HN 0.258 nan 8.370 nan 0.000 0.450 117 D N -0.596 119.827 120.400 0.039 0.000 2.117 117 D HA -0.166 4.477 4.640 0.005 0.000 0.197 117 D C 1.933 178.273 176.300 0.068 0.000 0.987 117 D CA 0.615 54.641 54.000 0.044 0.000 0.829 117 D CB -0.489 40.335 40.800 0.039 0.000 0.961 117 D HN 0.279 nan 8.370 nan 0.000 0.460 118 Y N 1.264 121.553 120.300 -0.018 0.000 2.128 118 Y HA -0.240 4.313 4.550 0.005 0.000 0.284 118 Y C 2.234 178.155 175.900 0.035 0.000 1.154 118 Y CA 1.255 59.359 58.100 0.008 0.000 1.149 118 Y CB -0.278 38.172 38.460 -0.017 0.000 0.976 118 Y HN -0.186 nan 8.280 nan 0.000 0.505 119 V N 0.505 120.551 119.914 0.219 0.000 2.407 119 V HA -0.306 3.816 4.120 0.005 0.000 0.248 119 V C 2.111 178.244 176.094 0.064 0.000 1.055 119 V CA 2.280 64.675 62.300 0.159 0.000 1.049 119 V CB -0.575 31.330 31.823 0.137 0.000 0.662 119 V HN 0.345 nan 8.190 nan 0.000 0.455 120 K N 0.560 120.982 120.400 0.037 0.000 2.148 120 K HA -0.058 4.264 4.320 0.005 0.000 0.204 120 K C 2.189 178.784 176.600 -0.010 0.000 1.050 120 K CA 1.416 57.714 56.287 0.017 0.000 0.942 120 K CB -0.350 32.157 32.500 0.012 0.000 0.724 120 K HN 0.479 nan 8.250 nan 0.000 0.446 121 A N 1.235 124.022 122.820 -0.055 0.000 2.067 121 A HA -0.017 4.306 4.320 0.005 0.000 0.217 121 A C 1.986 179.491 177.584 -0.131 0.000 1.156 121 A CA 0.520 52.496 52.037 -0.103 0.000 0.683 121 A CB -0.415 18.490 19.000 -0.157 0.000 0.808 121 A HN 0.174 nan 8.150 nan 0.000 0.455 122 L N -0.194 120.947 121.223 -0.136 0.000 1.997 122 L HA -0.201 4.142 4.340 0.005 0.000 0.216 122 L C -0.410 176.444 176.870 -0.027 0.000 1.074 122 L CA 2.323 57.100 54.840 -0.104 0.000 0.763 122 L CB -1.293 40.781 42.059 0.025 0.000 0.890 122 L HN 0.241 nan 8.230 nan 0.000 0.434 123 P HA -0.187 nan 4.420 nan 0.000 0.216 123 P C 1.415 178.795 177.300 0.133 0.000 1.157 123 P CA 1.947 65.185 63.100 0.230 0.000 0.880 123 P CB -0.278 31.544 31.700 0.202 0.000 0.791 124 G N -0.666 108.156 108.800 0.037 0.000 2.448 124 G HA2 -0.241 3.722 3.960 0.005 0.000 0.219 124 G HA3 -0.241 3.722 3.960 0.005 0.000 0.219 124 G C 1.510 176.361 174.900 -0.083 0.000 1.127 124 G CA 0.558 45.650 45.100 -0.014 0.000 0.766 124 G HN 0.246 nan 8.290 nan 0.000 0.552 125 Q N -0.180 119.555 119.800 -0.109 0.000 2.245 125 Q HA 0.179 4.522 4.340 0.005 0.000 0.201 125 Q C 2.640 178.554 176.000 -0.143 0.000 0.955 125 Q CA 0.475 56.199 55.803 -0.132 0.000 0.870 125 Q CB -0.103 28.549 28.738 -0.145 0.000 0.945 125 Q HN 0.501 nan 8.270 nan 0.000 0.461 126 L N 0.003 121.102 121.223 -0.207 0.000 2.249 126 L HA -0.022 4.321 4.340 0.005 0.000 0.207 126 L C 2.311 178.889 176.870 -0.486 0.000 1.090 126 L CA 0.421 55.068 54.840 -0.323 0.000 0.802 126 L CB -0.237 41.445 42.059 -0.629 0.000 0.947 126 L HN 0.100 nan 8.230 nan 0.000 0.453 127 K N 0.426 120.585 120.400 -0.402 0.000 2.107 127 K HA -0.225 4.098 4.320 0.005 0.000 0.211 127 K C -0.411 176.054 176.600 -0.224 0.000 1.049 127 K CA 2.002 58.181 56.287 -0.180 0.000 0.927 127 K CB -0.987 31.528 32.500 0.026 0.000 0.714 127 K HN 0.223 nan 8.250 nan 0.000 0.452 128 P HA -0.164 nan 4.420 nan 0.000 0.216 128 P C 0.874 177.881 177.300 -0.489 0.000 1.153 128 P CA 1.356 64.175 63.100 -0.468 0.000 0.858 128 P CB -0.010 31.272 31.700 -0.696 0.000 0.789 129 F N -0.402 119.422 119.950 -0.211 0.000 2.186 129 F HA -0.095 4.434 4.527 0.004 0.000 0.299 129 F C 2.439 178.098 175.800 -0.234 0.000 1.090 129 F CA 1.086 58.944 58.000 -0.236 0.000 1.307 129 F CB -1.287 37.549 39.000 -0.274 0.000 1.019 129 F HN -0.050 nan 8.300 nan 0.000 0.489 130 E N 0.372 120.522 120.200 -0.083 0.000 2.077 130 E HA -0.152 4.201 4.350 0.005 0.000 0.193 130 E C 2.076 178.661 176.600 -0.025 0.000 0.989 130 E CA 2.071 58.454 56.400 -0.029 0.000 0.800 130 E CB -0.535 29.226 29.700 0.102 0.000 0.746 130 E HN 0.227 nan 8.360 nan 0.000 0.452 131 T N 0.892 115.414 114.554 -0.052 0.000 2.708 131 T HA -0.114 4.239 4.350 0.005 0.000 0.266 131 T C 1.826 176.488 174.700 -0.064 0.000 1.037 131 T CA 1.371 63.440 62.100 -0.053 0.000 1.146 131 T CB -0.300 68.523 68.868 -0.075 0.000 0.865 131 T HN 0.121 nan 8.240 nan 0.000 0.435 132 L N 0.218 121.389 121.223 -0.088 0.000 2.042 132 L HA -0.107 4.236 4.340 0.005 0.000 0.210 132 L C 2.454 179.284 176.870 -0.066 0.000 1.076 132 L CA 0.789 55.585 54.840 -0.073 0.000 0.749 132 L CB -0.542 41.476 42.059 -0.067 0.000 0.893 132 L HN 0.210 nan 8.230 nan 0.000 0.432 133 L N -0.014 121.157 121.223 -0.088 0.000 2.017 133 L HA -0.213 4.130 4.340 0.005 0.000 0.208 133 L C 2.945 179.785 176.870 -0.050 0.000 1.073 133 L CA 2.234 57.016 54.840 -0.096 0.000 0.745 133 L CB -0.984 40.992 42.059 -0.139 0.000 0.894 133 L HN 0.424 nan 8.230 nan 0.000 0.432 134 S N -1.460 114.219 115.700 -0.035 0.000 2.419 134 S HA -0.238 4.235 4.470 0.005 0.000 0.233 134 S C 1.664 176.252 174.600 -0.020 0.000 1.016 134 S CA 1.130 59.319 58.200 -0.019 0.000 0.974 134 S CB -0.468 62.726 63.200 -0.009 0.000 0.786 134 S HN 0.645 nan 8.310 nan 0.000 0.492 135 Q N 0.712 120.496 119.800 -0.026 0.000 2.360 135 Q HA 0.271 4.614 4.340 0.005 0.000 0.202 135 Q C -0.112 175.878 176.000 -0.016 0.000 0.915 135 Q CA 0.001 55.791 55.803 -0.021 0.000 0.943 135 Q CB 0.002 28.725 28.738 -0.025 0.000 1.064 135 Q HN 0.536 nan 8.270 nan 0.000 0.511 136 N N 0.905 119.595 118.700 -0.017 0.000 2.696 136 N HA 0.067 4.810 4.740 0.005 0.000 0.246 136 N C -1.172 174.335 175.510 -0.006 0.000 1.057 136 N CA -0.127 52.919 53.050 -0.006 0.000 0.867 136 N CB 0.309 38.795 38.487 -0.001 0.000 1.141 136 N HN -0.006 nan 8.380 nan 0.000 0.517 137 Q N 1.950 121.748 119.800 -0.004 0.000 2.453 137 Q HA -0.196 4.147 4.340 0.005 0.000 0.294 137 Q C 0.718 176.710 176.000 -0.014 0.000 1.295 137 Q CA 0.818 56.617 55.803 -0.007 0.000 0.853 137 Q CB -1.786 26.949 28.738 -0.004 0.000 1.193 137 Q HN 0.962 nan 8.270 nan 0.000 0.461 138 G N -1.426 107.366 108.800 -0.013 0.000 2.233 138 G HA2 -0.184 3.779 3.960 0.005 0.000 0.270 138 G HA3 -0.184 3.779 3.960 0.005 0.000 0.270 138 G C 0.800 175.690 174.900 -0.016 0.000 1.011 138 G CA 0.852 45.944 45.100 -0.013 0.000 0.762 138 G HN 1.676 nan 8.290 nan 0.000 0.511 139 G N -1.088 107.699 108.800 -0.023 0.000 2.153 139 G HA2 -0.312 3.651 3.960 0.005 0.000 0.252 139 G HA3 -0.312 3.651 3.960 0.005 0.000 0.252 139 G C 1.110 175.996 174.900 -0.023 0.000 0.994 139 G CA 1.288 46.373 45.100 -0.026 0.000 0.698 139 G HN 0.796 nan 8.290 nan 0.000 0.521 140 K N -0.058 120.318 120.400 -0.041 0.000 2.365 140 K HA 0.055 4.378 4.320 0.005 0.000 0.197 140 K C 2.191 178.704 176.600 -0.145 0.000 1.042 140 K CA 1.634 57.881 56.287 -0.068 0.000 0.987 140 K CB 0.041 32.509 32.500 -0.053 0.000 0.779 140 K HN 0.730 nan 8.250 nan 0.000 0.484 141 T N -2.010 112.443 114.554 -0.168 0.000 2.818 141 T HA 0.316 4.669 4.350 0.005 0.000 0.177 141 T C 0.526 174.864 174.700 -0.604 0.000 0.760 141 T CA -0.321 61.545 62.100 -0.390 0.000 1.490 141 T CB -0.094 68.676 68.868 -0.162 0.000 2.555 141 T HN -0.114 nan 8.240 nan 0.000 0.410 142 F N -0.813 119.177 119.950 0.066 0.000 2.661 142 F HA 0.653 5.183 4.527 0.005 0.000 0.347 142 F C 1.211 177.040 175.800 0.048 0.000 1.086 142 F CA -1.448 56.619 58.000 0.112 0.000 1.016 142 F CB 0.773 39.786 39.000 0.022 0.000 1.368 142 F HN 0.163 nan 8.300 nan 0.000 0.505 143 I N 0.422 121.133 120.570 0.235 0.000 2.394 143 I HA -0.001 4.172 4.170 0.005 0.000 0.251 143 I C -0.006 176.117 176.117 0.010 0.000 1.136 143 I CA 1.378 62.670 61.300 -0.012 0.000 1.425 143 I CB 0.031 37.983 38.000 -0.081 0.000 1.079 143 I HN 0.090 nan 8.210 nan 0.000 0.425 144 V N 0.735 120.679 119.914 0.049 0.000 2.623 144 V HA 0.700 4.823 4.120 0.005 0.000 0.304 144 V C 0.285 176.415 176.094 0.061 0.000 1.054 144 V CA -0.346 61.969 62.300 0.025 0.000 0.882 144 V CB 0.628 32.438 31.823 -0.021 0.000 1.002 144 V HN 0.594 nan 8.190 nan 0.000 0.424 145 G N 4.673 113.511 108.800 0.063 0.000 2.645 145 G HA2 -0.185 3.778 3.960 0.005 0.000 0.246 145 G HA3 -0.185 3.778 3.960 0.005 0.000 0.246 145 G C 0.083 175.074 174.900 0.153 0.000 1.322 145 G CA 0.420 45.566 45.100 0.077 0.000 0.898 145 G HN 1.132 nan 8.290 nan 0.000 0.573 146 D N -0.042 120.450 120.400 0.153 0.000 2.462 146 D HA 0.199 4.842 4.640 0.005 0.000 0.221 146 D C 0.812 177.294 176.300 0.303 0.000 1.173 146 D CA 0.776 54.927 54.000 0.252 0.000 0.831 146 D CB -0.042 40.843 40.800 0.142 0.000 1.001 146 D HN 1.029 nan 8.370 nan 0.000 0.499 147 Q N -0.397 119.445 119.800 0.070 0.000 2.397 147 Q HA 0.460 4.803 4.340 0.005 0.000 0.275 147 Q C -0.648 174.861 176.000 -0.818 0.000 1.090 147 Q CA -1.095 54.543 55.803 -0.276 0.000 0.809 147 Q CB 2.135 30.793 28.738 -0.134 0.000 1.362 147 Q HN 0.076 nan 8.270 nan 0.000 0.431 148 I N 2.388 122.144 120.570 -1.357 0.000 2.754 148 I HA 0.119 4.292 4.170 0.005 0.000 0.285 148 I C -0.318 175.502 176.117 -0.494 0.000 1.166 148 I CA 0.482 61.039 61.300 -1.239 0.000 1.417 148 I CB 0.779 38.200 38.000 -0.964 0.000 1.382 148 I HN 0.958 nan 8.210 nan 0.000 0.588 149 S N 5.095 120.571 115.700 -0.373 0.000 2.667 149 S HA 0.349 4.822 4.470 0.005 0.000 0.292 149 S C 0.540 175.050 174.600 -0.150 0.000 1.126 149 S CA -0.697 57.369 58.200 -0.224 0.000 0.881 149 S CB 1.184 64.202 63.200 -0.303 0.000 1.132 149 S HN 0.642 nan 8.310 nan 0.000 0.492 150 F N 0.277 120.173 119.950 -0.090 0.000 2.269 150 F HA 0.200 4.729 4.527 0.005 0.000 0.301 150 F C 2.178 177.955 175.800 -0.038 0.000 1.082 150 F CA 0.807 58.793 58.000 -0.023 0.000 1.360 150 F CB -1.062 37.818 39.000 -0.200 0.000 1.041 150 F HN 0.645 nan 8.300 nan 0.000 0.512 151 A N 0.692 123.014 122.820 -0.831 0.000 1.972 151 A HA -0.160 4.163 4.320 0.005 0.000 0.219 151 A C 2.035 179.483 177.584 -0.228 0.000 1.169 151 A CA 1.740 53.456 52.037 -0.534 0.000 0.635 151 A CB -0.962 17.669 19.000 -0.615 0.000 0.810 151 A HN 0.490 nan 8.150 nan 0.000 0.446 152 D N -1.042 119.224 120.400 -0.224 0.000 2.097 152 D HA -0.168 4.475 4.640 0.005 0.000 0.195 152 D C 1.671 177.858 176.300 -0.189 0.000 0.989 152 D CA 1.575 55.485 54.000 -0.150 0.000 0.827 152 D CB -0.281 40.351 40.800 -0.280 0.000 0.966 152 D HN 0.618 nan 8.370 nan 0.000 0.456 153 Y N 1.042 121.307 120.300 -0.058 0.000 2.242 153 Y HA -0.139 4.414 4.550 0.005 0.000 0.291 153 Y C 2.285 178.154 175.900 -0.052 0.000 1.137 153 Y CA 0.796 58.859 58.100 -0.062 0.000 1.181 153 Y CB -0.576 37.830 38.460 -0.090 0.000 0.989 153 Y HN -0.054 nan 8.280 nan 0.000 0.527 154 N N 0.471 119.225 118.700 0.091 0.000 2.142 154 N HA -0.147 4.596 4.740 0.005 0.000 0.186 154 N C 1.789 177.270 175.510 -0.049 0.000 1.023 154 N CA 0.955 54.021 53.050 0.026 0.000 0.852 154 N CB -0.441 38.066 38.487 0.032 0.000 0.998 154 N HN 0.304 nan 8.380 nan 0.000 0.424 155 L N 0.278 121.441 121.223 -0.100 0.000 2.056 155 L HA 0.021 4.363 4.340 0.005 0.000 0.207 155 L C 2.057 178.878 176.870 -0.082 0.000 1.078 155 L CA 1.244 55.962 54.840 -0.204 0.000 0.749 155 L CB -1.025 40.883 42.059 -0.253 0.000 0.901 155 L HN 0.229 nan 8.230 nan 0.000 0.433 156 L N -0.066 121.165 121.223 0.013 0.000 2.012 156 L HA -0.236 4.107 4.340 0.005 0.000 0.210 156 L C 2.184 179.066 176.870 0.020 0.000 1.073 156 L CA 2.360 57.211 54.840 0.019 0.000 0.748 156 L CB -1.038 40.993 42.059 -0.048 0.000 0.891 156 L HN 0.517 nan 8.230 nan 0.000 0.431 157 D N -1.077 119.342 120.400 0.032 0.000 2.104 157 D HA -0.252 4.391 4.640 0.005 0.000 0.194 157 D C 2.183 178.485 176.300 0.004 0.000 0.994 157 D CA 1.534 55.564 54.000 0.049 0.000 0.830 157 D CB -0.201 40.637 40.800 0.064 0.000 0.959 157 D HN 0.299 nan 8.370 nan 0.000 0.452 158 L N 0.174 121.376 121.223 -0.034 0.000 2.013 158 L HA -0.136 4.207 4.340 0.005 0.000 0.212 158 L C 2.184 179.094 176.870 0.067 0.000 1.073 158 L CA 1.594 56.418 54.840 -0.026 0.000 0.753 158 L CB -0.499 41.487 42.059 -0.122 0.000 0.890 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 L N -1.565 119.656 121.223 -0.003 0.000 2.056 159 L HA -0.227 4.116 4.340 0.005 0.000 0.207 159 L C 2.526 179.446 176.870 0.083 0.000 1.078 159 L CA 1.205 56.066 54.840 0.036 0.000 0.749 159 L CB -0.647 41.423 42.059 0.019 0.000 0.901 159 L HN 0.301 nan 8.230 nan 0.000 0.433 160 L N 0.331 121.592 121.223 0.063 0.000 2.012 160 L HA -0.238 4.105 4.340 0.005 0.000 0.210 160 L C 2.625 179.531 176.870 0.060 0.000 1.073 160 L CA 1.657 56.542 54.840 0.076 0.000 0.748 160 L CB -0.588 41.530 42.059 0.099 0.000 0.891 160 L HN 0.362 nan 8.230 nan 0.000 0.431 161 I N -3.268 117.299 120.570 -0.005 0.000 2.394 161 I HA -0.245 3.928 4.170 0.005 0.000 0.251 161 I C 2.153 178.192 176.117 -0.131 0.000 1.136 161 I CA 1.507 62.741 61.300 -0.111 0.000 1.425 161 I CB -0.678 37.117 38.000 -0.342 0.000 1.079 161 I HN 0.206 nan 8.210 nan 0.000 0.425 162 H N 1.224 120.276 119.070 -0.029 0.000 2.462 162 H HA 0.038 4.597 4.556 0.005 0.000 0.292 162 H C 2.135 177.525 175.328 0.102 0.000 1.049 162 H CA 1.192 57.285 56.048 0.076 0.000 1.334 162 H CB 0.090 29.898 29.762 0.077 0.000 1.404 162 H HN 0.393 nan 8.280 nan 0.000 0.544 163 E N 0.137 120.435 120.200 0.163 0.000 2.106 163 E HA -0.117 4.236 4.350 0.005 0.000 0.192 163 E C 2.227 178.892 176.600 0.109 0.000 0.984 163 E CA 0.975 57.453 56.400 0.131 0.000 0.806 163 E CB 0.047 29.809 29.700 0.105 0.000 0.750 163 E HN 0.293 nan 8.360 nan 0.000 0.458 164 V N 1.435 121.404 119.914 0.092 0.000 2.358 164 V HA -0.225 3.898 4.120 0.005 0.000 0.246 164 V C 2.423 178.576 176.094 0.100 0.000 1.047 164 V CA 1.218 63.568 62.300 0.082 0.000 1.035 164 V CB -0.397 31.466 31.823 0.067 0.000 0.658 164 V HN 0.172 nan 8.190 nan 0.000 0.452 165 L N 0.453 121.746 121.223 0.118 0.000 2.056 165 L HA 0.157 4.500 4.340 0.005 0.000 0.207 165 L C 1.279 178.230 176.870 0.136 0.000 1.078 165 L CA 2.095 57.017 54.840 0.136 0.000 0.749 165 L CB -0.311 41.833 42.059 0.142 0.000 0.901 165 L HN 0.238 nan 8.230 nan 0.000 0.433 166 A N -0.425 122.490 122.820 0.159 0.000 2.943 166 A HA 0.590 4.912 4.320 0.005 0.000 0.327 166 A C -2.547 175.116 177.584 0.132 0.000 1.141 166 A CA -1.216 50.910 52.037 0.150 0.000 0.773 166 A CB -0.238 18.878 19.000 0.193 0.000 1.143 166 A HN 0.076 nan 8.150 nan 0.000 0.463 167 P HA 0.213 nan 4.420 nan 0.000 0.261 167 P C 1.251 178.604 177.300 0.088 0.000 1.173 167 P CA 2.353 65.507 63.100 0.089 0.000 0.760 167 P CB 0.695 32.437 31.700 0.070 0.000 0.783 168 G N 2.576 111.430 108.800 0.089 0.000 2.176 168 G HA2 -0.383 3.580 3.960 0.005 0.000 0.253 168 G HA3 -0.383 3.580 3.960 0.005 0.000 0.253 168 G C 1.217 176.183 174.900 0.110 0.000 0.979 168 G CA 0.201 45.352 45.100 0.085 0.000 0.641 168 G HN 0.700 nan 8.290 nan 0.000 0.530 169 C N -0.758 118.626 119.300 0.140 0.000 2.409 169 C HA 0.287 4.749 4.460 0.005 0.000 0.284 169 C C 2.320 177.468 174.990 0.263 0.000 1.354 169 C CA 1.216 60.346 59.018 0.186 0.000 1.787 169 C CB -1.006 26.852 27.740 0.197 0.000 1.900 169 C HN 0.305 nan 8.230 nan 0.000 0.520 170 L N 1.113 122.471 121.223 0.224 0.000 2.567 170 L HA 0.169 4.512 4.340 0.005 0.000 0.225 170 L C 1.895 178.899 176.870 0.223 0.000 1.119 170 L CA 1.196 56.208 54.840 0.287 0.000 0.871 170 L CB -0.832 41.339 42.059 0.187 0.000 1.036 170 L HN 0.221 nan 8.230 nan 0.000 0.459 171 D N 0.430 120.903 120.400 0.122 0.000 2.149 171 D HA -0.148 4.494 4.640 0.005 0.000 0.198 171 D C 2.113 178.384 176.300 -0.048 0.000 0.990 171 D CA 1.452 55.476 54.000 0.040 0.000 0.839 171 D CB 0.079 40.891 40.800 0.021 0.000 0.948 171 D HN 0.292 nan 8.370 nan 0.000 0.460 172 A N -0.500 122.219 122.820 -0.167 0.000 2.239 172 A HA 0.022 4.345 4.320 0.005 0.000 0.209 172 A C 0.134 177.265 177.584 -0.756 0.000 1.171 172 A CA 0.197 51.941 52.037 -0.488 0.000 0.768 172 A CB -0.380 18.204 19.000 -0.693 0.000 0.790 172 A HN 0.086 nan 8.150 nan 0.000 0.478 173 F N -0.160 119.797 119.950 0.012 0.000 2.564 173 F HA 0.321 4.851 4.527 0.005 0.000 0.368 173 F C -1.645 174.163 175.800 0.013 0.000 1.127 173 F CA -2.362 55.644 58.000 0.010 0.000 1.170 173 F CB 1.430 40.439 39.000 0.014 0.000 1.397 173 F HN -0.008 nan 8.300 nan 0.000 0.493 174 P HA -0.200 nan 4.420 nan 0.000 0.215 174 P C 1.683 179.035 177.300 0.088 0.000 1.153 174 P CA 1.243 64.387 63.100 0.072 0.000 0.853 174 P CB 0.665 32.383 31.700 0.030 0.000 0.788 175 L N -0.882 120.399 121.223 0.096 0.000 2.027 175 L HA -0.077 4.266 4.340 0.005 0.000 0.206 175 L C 2.868 179.795 176.870 0.094 0.000 1.074 175 L CA 1.532 56.415 54.840 0.072 0.000 0.745 175 L CB -1.851 40.230 42.059 0.037 0.000 0.898 175 L HN -0.110 nan 8.230 nan 0.000 0.433 176 L N -1.588 119.698 121.223 0.106 0.000 2.046 176 L HA -0.210 4.133 4.340 0.005 0.000 0.208 176 L C 2.522 179.497 176.870 0.176 0.000 1.077 176 L CA 1.045 55.947 54.840 0.104 0.000 0.747 176 L CB -0.541 41.547 42.059 0.050 0.000 0.896 176 L HN 0.219 nan 8.230 nan 0.000 0.432 177 S N -0.015 115.778 115.700 0.155 0.000 2.348 177 S HA -0.202 4.271 4.470 0.005 0.000 0.221 177 S C 2.205 176.864 174.600 0.098 0.000 1.033 177 S CA 1.318 59.591 58.200 0.121 0.000 1.010 177 S CB -0.377 62.885 63.200 0.103 0.000 0.891 177 S HN 0.505 nan 8.310 nan 0.000 0.442 178 A N 0.612 123.487 122.820 0.091 0.000 1.908 178 A HA -0.157 4.166 4.320 0.005 0.000 0.218 178 A C 1.968 179.593 177.584 0.068 0.000 1.181 178 A CA 1.831 53.904 52.037 0.060 0.000 0.627 178 A CB -1.074 17.955 19.000 0.048 0.000 0.818 178 A HN 0.603 nan 8.150 nan 0.000 0.445 179 Y N 0.684 120.962 120.300 -0.036 0.000 2.128 179 Y HA -0.221 4.332 4.550 0.005 0.000 0.284 179 Y C 2.336 178.205 175.900 -0.053 0.000 1.154 179 Y CA 2.107 60.169 58.100 -0.062 0.000 1.149 179 Y CB -0.458 37.969 38.460 -0.055 0.000 0.976 179 Y HN 0.066 nan 8.280 nan 0.000 0.505 180 V N 0.231 120.167 119.914 0.036 0.000 2.261 180 V HA -0.289 3.834 4.120 0.005 0.000 0.246 180 V C 2.649 178.689 176.094 -0.090 0.000 1.047 180 V CA 2.052 64.316 62.300 -0.060 0.000 1.015 180 V CB -1.614 30.237 31.823 0.046 0.000 0.642 180 V HN 0.644 nan 8.190 nan 0.000 0.446 181 G N -0.609 108.168 108.800 -0.037 0.000 2.440 181 G HA2 -0.308 3.654 3.960 0.005 0.000 0.218 181 G HA3 -0.308 3.654 3.960 0.005 0.000 0.218 181 G C 1.725 176.582 174.900 -0.071 0.000 1.154 181 G CA 1.038 46.115 45.100 -0.038 0.000 0.767 181 G HN 0.425 nan 8.290 nan 0.000 0.552 182 R N -0.093 120.345 120.500 -0.104 0.000 2.070 182 R HA 0.065 4.408 4.340 0.005 0.000 0.233 182 R C 2.613 178.815 176.300 -0.163 0.000 1.137 182 R CA 1.169 57.190 56.100 -0.131 0.000 0.945 182 R CB -0.417 29.787 30.300 -0.159 0.000 0.845 182 R HN 0.377 nan 8.270 nan 0.000 0.430 183 L N 0.323 121.387 121.223 -0.265 0.000 2.083 183 L HA -0.123 4.220 4.340 0.005 0.000 0.209 183 L C 2.409 179.202 176.870 -0.128 0.000 1.083 183 L CA 1.221 55.917 54.840 -0.241 0.000 0.752 183 L CB -0.317 41.485 42.059 -0.428 0.000 0.899 183 L HN 0.242 nan 8.230 nan 0.000 0.433 184 S N -0.003 115.627 115.700 -0.117 0.000 2.447 184 S HA -0.083 4.390 4.470 0.005 0.000 0.233 184 S C 1.985 176.564 174.600 -0.035 0.000 1.006 184 S CA 1.019 59.182 58.200 -0.061 0.000 0.957 184 S CB -0.106 63.063 63.200 -0.051 0.000 0.773 184 S HN 0.491 nan 8.310 nan 0.000 0.507 185 A N 1.191 123.986 122.820 -0.042 0.000 2.169 185 A HA 0.152 4.475 4.320 0.005 0.000 0.212 185 A C 0.934 178.514 177.584 -0.007 0.000 1.153 185 A CA -0.059 51.964 52.037 -0.023 0.000 0.756 185 A CB -0.106 18.877 19.000 -0.028 0.000 0.813 185 A HN 0.343 nan 8.150 nan 0.000 0.471 186 R N 0.619 121.117 120.500 -0.004 0.000 2.480 186 R HA 0.108 4.451 4.340 0.005 0.000 0.303 186 R C -1.754 174.567 176.300 0.036 0.000 0.985 186 R CA -1.065 55.048 56.100 0.023 0.000 1.051 186 R CB 0.001 30.327 30.300 0.043 0.000 0.935 186 R HN 0.173 nan 8.270 nan 0.000 0.410 187 P HA -0.340 nan 4.420 nan 0.000 0.216 187 P C 0.514 177.847 177.300 0.056 0.000 1.151 187 P CA 1.714 64.838 63.100 0.040 0.000 0.953 187 P CB 0.176 31.898 31.700 0.037 0.000 0.789 188 K N -1.026 119.413 120.400 0.065 0.000 2.057 188 K HA -0.123 4.200 4.320 0.005 0.000 0.207 188 K C 2.247 178.917 176.600 0.116 0.000 1.049 188 K CA 1.121 57.459 56.287 0.085 0.000 0.931 188 K CB -0.860 31.684 32.500 0.073 0.000 0.714 188 K HN 0.141 nan 8.250 nan 0.000 0.440 189 L N 1.509 122.793 121.223 0.101 0.000 1.994 189 L HA -0.246 4.096 4.340 0.005 0.000 0.208 189 L C 2.667 179.601 176.870 0.108 0.000 1.071 189 L CA 1.535 56.448 54.840 0.122 0.000 0.745 189 L CB -0.295 41.823 42.059 0.098 0.000 0.892 189 L HN 0.202 nan 8.230 nan 0.000 0.431 190 K N -0.215 120.220 120.400 0.058 0.000 2.044 190 K HA -0.256 4.067 4.320 0.005 0.000 0.210 190 K C 1.957 178.578 176.600 0.035 0.000 1.049 190 K CA 1.733 58.036 56.287 0.027 0.000 0.927 190 K CB -0.166 32.346 32.500 0.020 0.000 0.713 190 K HN 0.390 nan 8.250 nan 0.000 0.443 191 A N 0.680 123.540 122.820 0.067 0.000 1.877 191 A HA -0.174 4.149 4.320 0.005 0.000 0.216 191 A C 2.035 179.673 177.584 0.089 0.000 1.186 191 A CA 1.515 53.594 52.037 0.070 0.000 0.620 191 A CB -0.882 18.168 19.000 0.084 0.000 0.822 191 A HN 0.546 nan 8.150 nan 0.000 0.443 192 F N 0.670 120.619 119.950 -0.001 0.000 2.102 192 F HA -0.136 4.393 4.527 0.004 0.000 0.298 192 F C 1.864 177.623 175.800 -0.069 0.000 1.105 192 F CA 1.758 59.762 58.000 0.008 0.000 1.239 192 F CB -0.319 38.702 39.000 0.035 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.205 120.883 121.223 -0.226 0.000 2.265 193 L HA -0.151 4.192 4.340 0.005 0.000 0.215 193 L C 2.443 179.181 176.870 -0.220 0.000 1.117 193 L CA 1.002 55.533 54.840 -0.516 0.000 0.782 193 L CB -0.937 40.910 42.059 -0.354 0.000 0.914 193 L HN 0.283 nan 8.230 nan 0.000 0.441 194 A N -0.732 122.023 122.820 -0.108 0.000 2.238 194 A HA 0.070 4.393 4.320 0.005 0.000 0.210 194 A C 1.296 178.861 177.584 -0.031 0.000 1.179 194 A CA 0.293 52.310 52.037 -0.033 0.000 0.827 194 A CB -0.167 18.825 19.000 -0.013 0.000 0.856 194 A HN 0.391 nan 8.150 nan 0.000 0.488 195 S N -0.291 115.359 115.700 -0.083 0.000 2.592 195 S HA 0.337 4.810 4.470 0.005 0.000 0.271 195 S C -1.788 172.780 174.600 -0.052 0.000 1.326 195 S CA -0.863 57.296 58.200 -0.068 0.000 1.024 195 S CB 0.947 64.092 63.200 -0.092 0.000 0.921 195 S HN 0.038 nan 8.310 nan 0.000 0.527 196 P HA -0.109 nan 4.420 nan 0.000 0.218 196 P C 1.365 178.650 177.300 -0.024 0.000 1.148 196 P CA 1.164 64.253 63.100 -0.019 0.000 0.822 196 P CB 0.038 31.731 31.700 -0.012 0.000 0.784 197 E N -1.819 118.364 120.200 -0.029 0.000 2.130 197 E HA -0.256 4.097 4.350 0.005 0.000 0.196 197 E C 1.713 178.309 176.600 -0.007 0.000 0.998 197 E CA 1.185 57.586 56.400 0.002 0.000 0.806 197 E CB -0.313 29.404 29.700 0.028 0.000 0.738 197 E HN 0.279 nan 8.360 nan 0.000 0.459 198 Y N -0.643 119.490 120.300 -0.277 0.000 2.284 198 Y HA 0.004 4.557 4.550 0.005 0.000 0.293 198 Y C 2.019 177.840 175.900 -0.131 0.000 1.140 198 Y CA 0.780 58.713 58.100 -0.279 0.000 1.153 198 Y CB -0.165 37.924 38.460 -0.618 0.000 1.114 198 Y HN -0.152 nan 8.280 nan 0.000 0.521 199 V N 1.653 121.575 119.914 0.013 0.000 2.380 199 V HA -0.325 3.798 4.120 0.005 0.000 0.251 199 V C 1.227 177.269 176.094 -0.087 0.000 1.063 199 V CA 2.226 64.511 62.300 -0.026 0.000 1.055 199 V CB -0.682 31.165 31.823 0.039 0.000 0.657 199 V HN 0.481 nan 8.190 nan 0.000 0.455 200 N N -0.103 118.557 118.700 -0.067 0.000 2.370 200 N HA 0.137 4.880 4.740 0.005 0.000 0.198 200 N C -0.108 175.365 175.510 -0.062 0.000 1.156 200 N CA 0.140 53.158 53.050 -0.053 0.000 0.839 200 N CB 0.315 38.786 38.487 -0.028 0.000 0.989 200 N HN 0.291 nan 8.380 nan 0.000 0.468 201 L N 2.376 123.536 121.223 -0.105 0.000 2.295 201 L HA 0.442 4.785 4.340 0.005 0.000 0.285 201 L C -2.041 174.762 176.870 -0.112 0.000 1.035 201 L CA -2.220 52.570 54.840 -0.084 0.000 0.806 201 L CB 1.458 43.475 42.059 -0.070 0.000 1.214 201 L HN -0.063 nan 8.230 nan 0.000 0.426 202 P HA 0.180 nan 4.420 nan 0.000 0.274 202 P C 1.045 178.316 177.300 -0.048 0.000 1.231 202 P CA -0.188 62.874 63.100 -0.063 0.000 0.790 202 P CB 1.185 32.857 31.700 -0.047 0.000 0.951 203 I N 1.060 121.605 120.570 -0.042 0.000 2.179 203 I HA -0.216 3.957 4.170 0.005 0.000 0.242 203 I C 0.905 177.067 176.117 0.075 0.000 1.088 203 I CA 1.617 62.921 61.300 0.007 0.000 1.357 203 I CB -0.371 37.648 38.000 0.031 0.000 1.051 203 I HN 0.460 nan 8.210 nan 0.000 0.409 204 N N -0.895 117.827 118.700 0.037 0.000 2.453 204 N HA 0.352 5.095 4.740 0.005 0.000 0.290 204 N C 0.660 176.190 175.510 0.034 0.000 1.250 204 N CA -0.109 52.979 53.050 0.064 0.000 0.815 204 N CB 1.309 39.743 38.487 -0.088 0.000 1.381 204 N HN -0.053 nan 8.380 nan 0.000 0.510 205 G N -0.345 108.532 108.800 0.128 0.000 2.623 205 G HA2 -0.167 3.796 3.960 0.005 0.000 0.214 205 G HA3 -0.167 3.796 3.960 0.005 0.000 0.214 205 G C 0.738 175.645 174.900 0.012 0.000 1.138 205 G CA 0.352 45.476 45.100 0.040 0.000 0.794 205 G HN 0.696 nan 8.290 nan 0.000 0.535 206 N N -0.171 118.521 118.700 -0.013 0.000 2.270 206 N HA 0.200 4.943 4.740 0.005 0.000 0.198 206 N C 1.441 176.856 175.510 -0.157 0.000 1.117 206 N CA 0.405 53.404 53.050 -0.086 0.000 0.845 206 N CB -0.031 38.386 38.487 -0.116 0.000 0.980 206 N HN 0.341 nan 8.380 nan 0.000 0.486 207 G N -0.083 108.624 108.800 -0.154 0.000 2.162 207 G HA2 -0.314 3.648 3.960 0.005 0.000 0.260 207 G HA3 -0.314 3.648 3.960 0.005 0.000 0.260 207 G C -0.247 174.512 174.900 -0.234 0.000 0.976 207 G CA 0.447 45.451 45.100 -0.161 0.000 0.655 207 G HN 0.508 nan 8.290 nan 0.000 0.533 208 K N 0.184 120.386 120.400 -0.330 0.000 2.123 208 K HA 0.700 5.023 4.320 0.005 0.000 0.248 208 K C 0.478 176.882 176.600 -0.327 0.000 0.969 208 K CA -0.265 55.735 56.287 -0.479 0.000 0.882 208 K CB 1.203 33.264 32.500 -0.732 0.000 1.080 208 K HN 0.651 nan 8.250 nan 0.000 0.441 209 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 209 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481