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 3e1k_1_C DATA FIRST_RESID 14 DATA SEQUENCE SSRPIRVGFV GLTSGKSWVA KTHFLAIQQL SSQFQIVALY NPTLKSSLQT DATA SEQUENCE IEQLQLKHAT GFDSLESFAQ YKDIDMIVVS VKVPEHYEVV KNILEHSSQN DATA SEQUENCE LNLRYLYVEW ALAASVQQAE ELYSISQQRA NLQTIICLQG RKSPYIVRAK DATA SEQUENCE ELISEGCIGD INSIEISGNG GWYGYERPMR SPEYLYDIES GVNLISNSFG DATA SEQUENCE HTIDVLQYIT GSYFQKINAM ISNNIPTQFL LDENGKRTKE TISKTCPDHL DATA SEQUENCE LFQGILENGK VPVSCSFKGG TPVKKLTKNL VIDIHGTKGD LKIEGDAGFV DATA SEQUENCE EISNLVLYFY GIKNGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXEE DATA SEQUENCE QTMEVFHLRN YNSVVGNILR IYESIADYHF LXXXXXXXXX XXXXXXXXXK DATA SEQUENCE FDKQGFRFEG FPTFKDAIIL HRLIDAVFRS DKEEKTLDVS KIMI 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.633 174.600 0.055 0.000 1.055 14 S CA 0.000 58.227 58.200 0.046 0.000 1.107 14 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 15 S N 2.628 118.248 115.700 -0.134 0.000 2.538 15 S HA -0.180 4.273 4.470 -0.028 0.000 0.272 15 S C 0.679 175.060 174.600 -0.364 0.000 0.971 15 S CA 1.240 59.188 58.200 -0.420 0.000 0.961 15 S CB -0.929 62.037 63.200 -0.390 0.000 0.733 15 S HN 0.610 nan 8.310 nan 0.000 0.531 16 R N 0.058 120.560 120.500 0.002 0.000 2.637 16 R HA 0.550 4.873 4.340 -0.028 0.000 0.291 16 R C -3.134 173.309 176.300 0.238 0.000 0.963 16 R CA -2.134 54.018 56.100 0.086 0.000 0.901 16 R CB 0.114 30.417 30.300 0.005 0.000 1.160 16 R HN -0.070 nan 8.270 nan 0.000 0.457 17 P HA -0.221 nan 4.420 nan 0.000 0.268 17 P C -0.335 176.913 177.300 -0.087 0.000 1.134 17 P CA 0.719 63.850 63.100 0.052 0.000 0.749 17 P CB 0.283 31.979 31.700 -0.006 0.000 0.731 18 I N 3.380 123.714 120.570 -0.392 0.000 2.441 18 I HA 0.120 4.273 4.170 -0.028 0.000 0.287 18 I C 1.139 177.098 176.117 -0.264 0.000 1.049 18 I CA -0.125 60.846 61.300 -0.549 0.000 1.381 18 I CB 0.482 37.801 38.000 -1.136 0.000 1.409 18 I HN 0.243 nan 8.210 nan 0.000 0.523 19 R N 5.857 126.255 120.500 -0.171 0.000 2.310 19 R HA 0.518 4.842 4.340 -0.028 0.000 0.324 19 R C -0.970 175.289 176.300 -0.069 0.000 0.955 19 R CA -0.750 55.304 56.100 -0.077 0.000 0.830 19 R CB 1.483 31.716 30.300 -0.112 0.000 1.154 19 R HN 0.364 nan 8.270 nan 0.000 0.458 20 V N 0.923 120.838 119.914 0.002 0.000 2.465 20 V HA 0.539 4.643 4.120 -0.028 0.000 0.279 20 V C 0.853 176.889 176.094 -0.096 0.000 1.045 20 V CA -0.907 61.335 62.300 -0.097 0.000 0.938 20 V CB 1.378 33.115 31.823 -0.142 0.000 0.986 20 V HN 0.890 nan 8.190 nan 0.000 0.467 21 G N 2.711 111.431 108.800 -0.132 0.000 2.356 21 G HA2 0.647 4.590 3.960 -0.028 0.000 0.322 21 G HA3 0.647 4.590 3.960 -0.028 0.000 0.322 21 G C -1.325 173.689 174.900 0.189 0.000 1.125 21 G CA -0.422 44.715 45.100 0.062 0.000 0.885 21 G HN 0.538 nan 8.290 nan 0.000 0.467 22 F N 1.799 122.105 119.950 0.593 0.000 2.449 22 F HA 0.410 4.923 4.527 -0.023 0.000 0.342 22 F C -0.043 175.830 175.800 0.121 0.000 1.127 22 F CA -0.797 57.389 58.000 0.309 0.000 0.975 22 F CB 2.608 41.726 39.000 0.197 0.000 1.146 22 F HN 0.185 nan 8.300 nan 0.000 0.444 23 V N 3.598 123.698 119.914 0.310 0.000 2.328 23 V HA 0.589 4.692 4.120 -0.028 0.000 0.278 23 V C 0.402 176.589 176.094 0.155 0.000 1.021 23 V CA -0.008 62.339 62.300 0.079 0.000 0.838 23 V CB 0.866 32.666 31.823 -0.039 0.000 0.999 23 V HN 1.011 nan 8.190 nan 0.000 0.447 24 G N 4.724 113.588 108.800 0.108 0.000 2.143 24 G HA2 -0.162 3.782 3.960 -0.028 0.000 0.175 24 G HA3 -0.162 3.782 3.960 -0.028 0.000 0.175 24 G C -0.357 174.539 174.900 -0.007 0.000 1.004 24 G CA -0.500 44.640 45.100 0.067 0.000 0.671 24 G HN 0.582 nan 8.290 nan 0.000 0.512 25 L N 2.679 123.887 121.223 -0.025 0.000 2.375 25 L HA 0.522 4.846 4.340 -0.028 0.000 0.276 25 L C 1.789 178.608 176.870 -0.086 0.000 1.162 25 L CA 0.972 55.736 54.840 -0.126 0.000 0.991 25 L CB 0.147 42.093 42.059 -0.189 0.000 1.315 25 L HN 0.186 nan 8.230 nan 0.000 0.431 26 T N 0.472 114.980 114.554 -0.076 0.000 2.614 26 T HA -0.012 4.321 4.350 -0.028 0.000 0.263 26 T C 0.688 175.342 174.700 -0.076 0.000 1.055 26 T CA 1.507 63.572 62.100 -0.058 0.000 1.162 26 T CB 0.044 68.894 68.868 -0.029 0.000 0.863 26 T HN 0.722 nan 8.240 nan 0.000 0.414 27 S N -1.554 114.088 115.700 -0.096 0.000 2.694 27 S HA 0.496 4.949 4.470 -0.028 0.000 0.273 27 S C 1.002 175.519 174.600 -0.140 0.000 1.180 27 S CA -0.330 57.807 58.200 -0.105 0.000 0.864 27 S CB 0.900 64.057 63.200 -0.072 0.000 1.198 27 S HN 0.277 nan 8.310 nan 0.000 0.499 28 G N -0.219 108.502 108.800 -0.132 0.000 2.807 28 G HA2 0.184 4.128 3.960 -0.028 0.000 0.207 28 G HA3 0.184 4.128 3.960 -0.028 0.000 0.207 28 G C 0.340 175.180 174.900 -0.100 0.000 1.151 28 G CA 0.137 45.148 45.100 -0.149 0.000 0.800 28 G HN 0.561 nan 8.290 nan 0.000 0.523 29 K N 0.395 120.750 120.400 -0.075 0.000 2.895 29 K HA 0.139 4.442 4.320 -0.028 0.000 0.200 29 K C 0.083 176.673 176.600 -0.016 0.000 1.133 29 K CA -0.204 56.059 56.287 -0.039 0.000 1.060 29 K CB 0.940 33.426 32.500 -0.024 0.000 0.735 29 K HN 0.257 nan 8.250 nan 0.000 0.451 30 S N -1.087 114.593 115.700 -0.034 0.000 2.687 30 S HA 0.205 4.658 4.470 -0.028 0.000 0.283 30 S C 1.123 175.758 174.600 0.059 0.000 1.170 30 S CA -1.019 57.191 58.200 0.018 0.000 1.008 30 S CB 1.054 64.240 63.200 -0.022 0.000 1.026 30 S HN 0.496 nan 8.310 nan 0.000 0.541 31 W N 1.824 123.096 121.300 -0.046 0.000 2.285 31 W HA -0.276 4.366 4.660 -0.030 0.000 0.333 31 W C 1.388 177.907 176.519 0.000 0.000 1.290 31 W CA 2.193 59.528 57.345 -0.017 0.000 1.234 31 W CB -0.897 28.559 29.460 -0.005 0.000 1.154 31 W HN 0.538 nan 8.180 nan 0.000 0.463 32 V N 2.136 121.840 119.914 -0.350 0.000 2.231 32 V HA -0.398 3.705 4.120 -0.028 0.000 0.250 32 V C 2.815 178.673 176.094 -0.393 0.000 1.058 32 V CA 3.181 65.200 62.300 -0.468 0.000 1.022 32 V CB -2.059 29.542 31.823 -0.370 0.000 0.640 32 V HN 0.477 nan 8.190 nan 0.000 0.445 33 A N -0.112 122.535 122.820 -0.287 0.000 1.906 33 A HA -0.373 3.930 4.320 -0.028 0.000 0.222 33 A C 2.154 179.656 177.584 -0.137 0.000 1.282 33 A CA 2.776 54.683 52.037 -0.217 0.000 0.675 33 A CB -0.675 18.218 19.000 -0.179 0.000 0.838 33 A HN 0.619 nan 8.150 nan 0.000 0.469 34 K N -1.074 119.200 120.400 -0.211 0.000 2.525 34 K HA 0.010 4.313 4.320 -0.028 0.000 0.192 34 K C 1.433 177.812 176.600 -0.369 0.000 1.029 34 K CA 1.176 57.331 56.287 -0.219 0.000 1.029 34 K CB -0.038 32.360 32.500 -0.169 0.000 0.814 34 K HN 0.870 nan 8.250 nan 0.000 0.503 35 T N -4.190 110.070 114.554 -0.491 0.000 3.469 35 T HA 0.025 4.358 4.350 -0.028 0.000 0.242 35 T C 1.623 176.106 174.700 -0.362 0.000 0.994 35 T CA -0.340 61.450 62.100 -0.517 0.000 1.152 35 T CB -0.293 68.028 68.868 -0.913 0.000 1.205 35 T HN 0.081 nan 8.240 nan 0.000 0.372 36 H N 0.068 118.895 119.070 -0.405 0.000 2.319 36 H HA -0.004 4.535 4.556 -0.029 0.000 0.299 36 H C 2.110 177.290 175.328 -0.247 0.000 1.092 36 H CA 1.940 57.811 56.048 -0.294 0.000 1.302 36 H CB -0.326 29.404 29.762 -0.055 0.000 1.373 36 H HN 0.304 nan 8.280 nan 0.000 0.497 37 F N 1.939 121.759 119.950 -0.216 0.000 2.115 37 F HA -0.230 4.279 4.527 -0.029 0.000 0.300 37 F C 2.267 177.966 175.800 -0.169 0.000 1.092 37 F CA 1.262 59.161 58.000 -0.169 0.000 1.245 37 F CB -0.613 38.279 39.000 -0.181 0.000 0.995 37 F HN -0.003 nan 8.300 nan 0.000 0.481 38 L N -0.832 120.201 121.223 -0.317 0.000 2.179 38 L HA -0.027 4.296 4.340 -0.028 0.000 0.208 38 L C 2.703 179.349 176.870 -0.372 0.000 1.096 38 L CA 0.825 55.436 54.840 -0.381 0.000 0.779 38 L CB -1.267 40.636 42.059 -0.261 0.000 0.922 38 L HN 0.177 nan 8.230 nan 0.000 0.443 39 A N 0.789 123.340 122.820 -0.448 0.000 1.933 39 A HA -0.139 4.165 4.320 -0.028 0.000 0.218 39 A C 2.103 179.355 177.584 -0.554 0.000 1.175 39 A CA 1.372 53.064 52.037 -0.574 0.000 0.628 39 A CB -0.537 17.872 19.000 -0.986 0.000 0.814 39 A HN 0.406 nan 8.150 nan 0.000 0.444 40 I N -1.097 119.173 120.570 -0.500 0.000 3.251 40 I HA -0.118 4.035 4.170 -0.028 0.000 0.277 40 I C 2.222 178.232 176.117 -0.179 0.000 1.268 40 I CA 0.599 61.733 61.300 -0.278 0.000 1.449 40 I CB -0.274 37.688 38.000 -0.062 0.000 1.083 40 I HN 0.414 nan 8.210 nan 0.000 0.464 41 Q N 0.260 119.877 119.800 -0.305 0.000 2.424 41 Q HA -0.076 4.248 4.340 -0.028 0.000 0.204 41 Q C 1.740 177.652 176.000 -0.145 0.000 0.933 41 Q CA 0.561 56.200 55.803 -0.274 0.000 0.929 41 Q CB 0.384 28.880 28.738 -0.403 0.000 1.037 41 Q HN 0.462 nan 8.270 nan 0.000 0.511 42 Q N -0.501 119.223 119.800 -0.126 0.000 2.281 42 Q HA 0.172 4.495 4.340 -0.028 0.000 0.215 42 Q C 0.298 176.300 176.000 0.003 0.000 0.867 42 Q CA 0.100 55.866 55.803 -0.061 0.000 0.940 42 Q CB 0.854 29.547 28.738 -0.075 0.000 1.111 42 Q HN 0.204 nan 8.270 nan 0.000 0.513 43 L N 0.387 121.624 121.223 0.023 0.000 3.209 43 L HA 0.256 4.579 4.340 -0.028 0.000 0.279 43 L C 1.178 178.179 176.870 0.218 0.000 1.301 43 L CA -0.130 54.808 54.840 0.163 0.000 1.004 43 L CB 0.538 42.735 42.059 0.231 0.000 1.402 43 L HN 0.130 nan 8.230 nan 0.000 0.577 44 S N -1.360 114.409 115.700 0.115 0.000 2.383 44 S HA -0.212 4.241 4.470 -0.028 0.000 0.229 44 S C 2.050 176.739 174.600 0.148 0.000 1.030 44 S CA 1.580 59.852 58.200 0.120 0.000 1.002 44 S CB -0.419 62.820 63.200 0.065 0.000 0.829 44 S HN 0.533 nan 8.310 nan 0.000 0.467 45 S N 2.693 118.475 115.700 0.136 0.000 2.407 45 S HA -0.237 4.216 4.470 -0.028 0.000 0.235 45 S C 1.892 176.603 174.600 0.185 0.000 1.036 45 S CA 1.669 59.947 58.200 0.130 0.000 1.013 45 S CB -0.508 62.760 63.200 0.114 0.000 0.820 45 S HN 0.872 nan 8.310 nan 0.000 0.476 46 Q N -1.035 118.918 119.800 0.256 0.000 2.280 46 Q HA 0.368 4.692 4.340 -0.028 0.000 0.244 46 Q C -0.684 175.152 176.000 -0.272 0.000 0.847 46 Q CA 0.038 55.965 55.803 0.207 0.000 0.945 46 Q CB 0.523 29.416 28.738 0.257 0.000 1.115 46 Q HN 0.449 nan 8.270 nan 0.000 0.513 47 F N 1.249 121.245 119.950 0.077 0.000 2.540 47 F HA 0.471 4.980 4.527 -0.030 0.000 0.317 47 F C -0.192 175.643 175.800 0.060 0.000 1.104 47 F CA -0.742 57.281 58.000 0.038 0.000 0.913 47 F CB 2.126 41.166 39.000 0.068 0.000 1.170 47 F HN -0.186 nan 8.300 nan 0.000 0.450 48 Q N 2.414 122.331 119.800 0.195 0.000 2.394 48 Q HA 0.661 4.984 4.340 -0.028 0.000 0.273 48 Q C -1.307 174.824 176.000 0.219 0.000 1.089 48 Q CA -0.927 54.984 55.803 0.180 0.000 0.812 48 Q CB 3.183 31.952 28.738 0.052 0.000 1.353 48 Q HN 0.562 nan 8.270 nan 0.000 0.438 49 I N 2.020 122.760 120.570 0.285 0.000 2.312 49 I HA 0.158 4.311 4.170 -0.028 0.000 0.290 49 I C 0.350 176.648 176.117 0.301 0.000 1.008 49 I CA -0.120 61.373 61.300 0.321 0.000 1.226 49 I CB 1.511 39.779 38.000 0.447 0.000 1.371 49 I HN 0.453 nan 8.210 nan 0.000 0.468 50 V N 5.497 125.561 119.914 0.250 0.000 3.645 50 V HA 0.463 4.566 4.120 -0.028 0.000 0.275 50 V C 0.471 176.798 176.094 0.389 0.000 1.356 50 V CA 0.377 62.835 62.300 0.262 0.000 1.051 50 V CB 0.657 32.534 31.823 0.090 0.000 0.828 50 V HN 0.809 nan 8.190 nan 0.000 0.441 51 A N 0.189 123.242 122.820 0.389 0.000 2.513 51 A HA 0.660 4.963 4.320 -0.028 0.000 0.296 51 A C -1.470 176.535 177.584 0.702 0.000 1.052 51 A CA -0.285 52.074 52.037 0.536 0.000 0.714 51 A CB 1.324 20.482 19.000 0.263 0.000 1.279 51 A HN 0.065 nan 8.150 nan 0.000 0.397 52 L N 3.094 124.777 121.223 0.766 0.000 2.294 52 L HA 0.360 4.683 4.340 -0.028 0.000 0.283 52 L C -0.825 176.354 176.870 0.515 0.000 1.015 52 L CA -0.479 54.726 54.840 0.607 0.000 0.831 52 L CB 1.139 43.388 42.059 0.318 0.000 1.217 52 L HN 0.903 nan 8.230 nan 0.000 0.420 53 Y N 6.128 126.289 120.300 -0.232 0.000 2.301 53 Y HA 0.382 4.917 4.550 -0.024 0.000 0.325 53 Y C -0.258 175.536 175.900 -0.176 0.000 1.203 53 Y CA -0.061 57.749 58.100 -0.483 0.000 1.255 53 Y CB 0.938 38.626 38.460 -1.287 0.000 1.232 53 Y HN 0.540 nan 8.280 nan 0.000 0.501 54 N N 5.850 123.948 118.700 -1.003 0.000 2.647 54 N HA 0.103 4.826 4.740 -0.028 0.000 0.259 54 N C -2.573 172.368 175.510 -0.948 0.000 1.098 54 N CA -1.036 51.599 53.050 -0.692 0.000 0.984 54 N CB 2.382 40.712 38.487 -0.262 0.000 1.683 54 N HN 0.314 nan 8.380 nan 0.000 0.501 55 P HA -0.139 nan 4.420 nan 0.000 0.213 55 P C 0.520 177.697 177.300 -0.206 0.000 1.170 55 P CA 1.829 64.760 63.100 -0.280 0.000 0.902 55 P CB -0.197 31.463 31.700 -0.067 0.000 0.789 56 T N -2.607 111.853 114.554 -0.157 0.000 2.817 56 T HA 0.268 4.601 4.350 -0.028 0.000 0.293 56 T C 1.219 175.843 174.700 -0.127 0.000 0.964 56 T CA -0.665 61.368 62.100 -0.112 0.000 1.085 56 T CB 0.470 69.293 68.868 -0.076 0.000 0.921 56 T HN -0.143 nan 8.240 nan 0.000 0.502 57 L N 1.926 123.086 121.223 -0.105 0.000 2.012 57 L HA -0.120 4.203 4.340 -0.028 0.000 0.210 57 L C 3.024 179.846 176.870 -0.079 0.000 1.073 57 L CA 1.475 56.257 54.840 -0.096 0.000 0.748 57 L CB -0.419 41.591 42.059 -0.083 0.000 0.891 57 L HN 0.842 nan 8.230 nan 0.000 0.431 58 K N 0.314 120.673 120.400 -0.068 0.000 2.108 58 K HA -0.318 3.985 4.320 -0.028 0.000 0.219 58 K C 1.983 178.548 176.600 -0.059 0.000 1.054 58 K CA 2.689 58.941 56.287 -0.057 0.000 0.945 58 K CB -0.437 32.033 32.500 -0.051 0.000 0.728 58 K HN 0.505 nan 8.250 nan 0.000 0.462 59 S N -0.153 115.506 115.700 -0.069 0.000 2.402 59 S HA -0.055 4.398 4.470 -0.028 0.000 0.229 59 S C 2.220 176.781 174.600 -0.066 0.000 1.021 59 S CA 1.420 59.578 58.200 -0.069 0.000 0.974 59 S CB -0.131 63.020 63.200 -0.080 0.000 0.800 59 S HN 0.267 nan 8.310 nan 0.000 0.484 60 S N 2.118 117.780 115.700 -0.065 0.000 2.345 60 S HA 0.092 4.545 4.470 -0.028 0.000 0.219 60 S C 1.763 176.347 174.600 -0.027 0.000 1.031 60 S CA 0.891 59.072 58.200 -0.032 0.000 0.984 60 S CB -0.550 62.653 63.200 0.006 0.000 0.874 60 S HN 0.256 nan 8.310 nan 0.000 0.451 61 L N 2.089 123.290 121.223 -0.036 0.000 2.064 61 L HA -0.210 4.113 4.340 -0.028 0.000 0.216 61 L C 2.513 179.361 176.870 -0.037 0.000 1.077 61 L CA 1.713 56.532 54.840 -0.035 0.000 0.766 61 L CB -1.272 40.761 42.059 -0.042 0.000 0.890 61 L HN 0.370 nan 8.230 nan 0.000 0.435 62 Q N -0.824 118.950 119.800 -0.044 0.000 1.948 62 Q HA -0.229 4.094 4.340 -0.028 0.000 0.205 62 Q C 2.059 178.024 176.000 -0.058 0.000 0.992 62 Q CA 2.787 58.561 55.803 -0.048 0.000 0.849 62 Q CB -0.203 28.505 28.738 -0.050 0.000 0.918 62 Q HN 0.523 nan 8.270 nan 0.000 0.421 63 T N 1.378 115.890 114.554 -0.070 0.000 2.602 63 T HA -0.290 4.043 4.350 -0.028 0.000 0.264 63 T C 1.768 176.409 174.700 -0.097 0.000 1.085 63 T CA 2.103 64.143 62.100 -0.101 0.000 1.164 63 T CB -0.638 68.173 68.868 -0.095 0.000 0.860 63 T HN 0.301 nan 8.240 nan 0.000 0.442 64 I N 1.199 121.735 120.570 -0.056 0.000 2.127 64 I HA -0.245 3.908 4.170 -0.028 0.000 0.241 64 I C 2.772 178.866 176.117 -0.039 0.000 1.075 64 I CA 2.016 63.294 61.300 -0.036 0.000 1.334 64 I CB -0.396 37.603 38.000 -0.001 0.000 1.040 64 I HN 0.398 nan 8.210 nan 0.000 0.405 65 E N 0.575 120.754 120.200 -0.036 0.000 2.153 65 E HA -0.293 4.040 4.350 -0.028 0.000 0.194 65 E C 2.077 178.656 176.600 -0.034 0.000 0.988 65 E CA 1.586 57.968 56.400 -0.030 0.000 0.811 65 E CB -0.283 29.400 29.700 -0.028 0.000 0.746 65 E HN 0.509 nan 8.360 nan 0.000 0.466 66 Q N -0.328 119.441 119.800 -0.052 0.000 2.062 66 Q HA 0.042 4.365 4.340 -0.028 0.000 0.196 66 Q C 2.148 178.112 176.000 -0.059 0.000 0.967 66 Q CA 1.232 57.002 55.803 -0.054 0.000 0.832 66 Q CB 0.056 28.753 28.738 -0.070 0.000 0.899 66 Q HN 0.402 nan 8.270 nan 0.000 0.442 67 L N 0.094 121.251 121.223 -0.110 0.000 2.395 67 L HA -0.034 4.290 4.340 -0.028 0.000 0.218 67 L C 0.165 177.040 176.870 0.008 0.000 1.130 67 L CA 0.394 55.148 54.840 -0.142 0.000 0.826 67 L CB 0.046 41.872 42.059 -0.388 0.000 0.941 67 L HN 0.342 nan 8.230 nan 0.000 0.451 68 Q N 0.173 119.972 119.800 -0.001 0.000 2.470 68 Q HA -0.162 4.161 4.340 -0.028 0.000 0.290 68 Q C -0.304 175.732 176.000 0.060 0.000 1.353 68 Q CA 0.576 56.396 55.803 0.030 0.000 0.787 68 Q CB -2.189 26.579 28.738 0.049 0.000 1.158 68 Q HN 0.407 nan 8.270 nan 0.000 0.426 69 L N 0.829 122.081 121.223 0.048 0.000 2.536 69 L HA 0.011 4.334 4.340 -0.028 0.000 0.282 69 L C 1.752 178.649 176.870 0.045 0.000 1.174 69 L CA 0.123 55.022 54.840 0.098 0.000 0.989 69 L CB 0.135 42.255 42.059 0.102 0.000 1.311 69 L HN 0.073 nan 8.230 nan 0.000 0.455 70 K N 0.762 121.154 120.400 -0.013 0.000 2.001 70 K HA -0.191 4.112 4.320 -0.028 0.000 0.214 70 K C 1.795 178.223 176.600 -0.287 0.000 1.050 70 K CA 1.632 57.792 56.287 -0.212 0.000 0.934 70 K CB -0.029 32.240 32.500 -0.386 0.000 0.718 70 K HN 0.574 nan 8.250 nan 0.000 0.443 71 H N -0.496 118.644 119.070 0.116 0.000 2.556 71 H HA 0.177 4.717 4.556 -0.028 0.000 0.268 71 H C 0.207 175.634 175.328 0.164 0.000 0.996 71 H CA 0.529 56.654 56.048 0.128 0.000 1.157 71 H CB -0.304 29.530 29.762 0.119 0.000 1.355 71 H HN 0.164 nan 8.280 nan 0.000 0.597 72 A N 1.462 124.410 122.820 0.214 0.000 2.425 72 A HA 0.339 4.642 4.320 -0.028 0.000 0.249 72 A C 0.158 177.848 177.584 0.178 0.000 1.084 72 A CA 0.160 52.336 52.037 0.232 0.000 0.781 72 A CB 0.278 19.395 19.000 0.196 0.000 1.019 72 A HN 0.207 nan 8.150 nan 0.000 0.490 73 T N 1.701 116.388 114.554 0.222 0.000 3.031 73 T HA 0.537 4.870 4.350 -0.028 0.000 0.305 73 T C 0.190 174.925 174.700 0.058 0.000 0.985 73 T CA 0.093 62.234 62.100 0.068 0.000 1.008 73 T CB 1.462 70.348 68.868 0.031 0.000 1.005 73 T HN 1.074 nan 8.240 nan 0.000 0.444 74 G N 2.071 110.826 108.800 -0.074 0.000 2.415 74 G HA2 0.605 4.548 3.960 -0.028 0.000 0.269 74 G HA3 0.605 4.548 3.960 -0.028 0.000 0.269 74 G C -0.848 173.907 174.900 -0.243 0.000 1.209 74 G CA -0.307 44.795 45.100 0.002 0.000 0.835 74 G HN 0.476 nan 8.290 nan 0.000 0.534 75 F N 0.166 120.196 119.950 0.133 0.000 2.483 75 F HA 0.441 4.955 4.527 -0.022 0.000 0.329 75 F C 0.823 176.575 175.800 -0.079 0.000 1.064 75 F CA -1.257 56.828 58.000 0.140 0.000 0.986 75 F CB 2.154 41.445 39.000 0.485 0.000 1.218 75 F HN 0.386 nan 8.300 nan 0.000 0.484 76 D N -0.925 119.581 120.400 0.177 0.000 2.482 76 D HA 0.060 4.683 4.640 -0.028 0.000 0.251 76 D C 0.125 176.558 176.300 0.222 0.000 1.073 76 D CA 0.659 54.674 54.000 0.026 0.000 0.892 76 D CB 0.732 41.549 40.800 0.028 0.000 1.202 76 D HN 0.307 nan 8.370 nan 0.000 0.496 77 S N -0.165 115.770 115.700 0.391 0.000 2.578 77 S HA 0.355 4.808 4.470 -0.028 0.000 0.301 77 S C 0.687 175.557 174.600 0.451 0.000 1.091 77 S CA -0.613 57.814 58.200 0.378 0.000 1.032 77 S CB 1.278 64.585 63.200 0.178 0.000 1.064 77 S HN -0.008 nan 8.310 nan 0.000 0.508 78 L N 3.624 124.882 121.223 0.058 0.000 2.023 78 L HA 0.185 4.508 4.340 -0.028 0.000 0.205 78 L C 2.360 179.196 176.870 -0.056 0.000 1.073 78 L CA 1.811 56.487 54.840 -0.274 0.000 0.745 78 L CB -0.759 41.052 42.059 -0.413 0.000 0.900 78 L HN 0.876 nan 8.230 nan 0.000 0.435 79 E N -0.933 119.139 120.200 -0.214 0.000 2.065 79 E HA -0.272 4.061 4.350 -0.028 0.000 0.201 79 E C 2.213 178.793 176.600 -0.034 0.000 1.016 79 E CA 1.686 57.879 56.400 -0.346 0.000 0.818 79 E CB -0.203 29.200 29.700 -0.495 0.000 0.749 79 E HN 0.440 nan 8.360 nan 0.000 0.453 80 S N 0.231 115.982 115.700 0.086 0.000 2.380 80 S HA -0.221 4.233 4.470 -0.028 0.000 0.229 80 S C 1.533 176.266 174.600 0.223 0.000 1.050 80 S CA 1.422 59.765 58.200 0.238 0.000 1.100 80 S CB -0.455 62.984 63.200 0.398 0.000 0.984 80 S HN 0.232 nan 8.310 nan 0.000 0.434 81 F N 1.922 121.839 119.950 -0.055 0.000 1.988 81 F HA -0.153 4.355 4.527 -0.030 0.000 0.296 81 F C 2.468 178.121 175.800 -0.245 0.000 1.178 81 F CA 1.415 59.113 58.000 -0.503 0.000 1.174 81 F CB -1.129 37.715 39.000 -0.260 0.000 0.963 81 F HN 0.203 nan 8.300 nan 0.000 0.489 82 A N -0.680 122.201 122.820 0.102 0.000 2.183 82 A HA -0.345 3.958 4.320 -0.028 0.000 0.224 82 A C 1.920 179.522 177.584 0.029 0.000 1.169 82 A CA 2.437 54.516 52.037 0.071 0.000 0.674 82 A CB -0.901 18.188 19.000 0.149 0.000 0.812 82 A HN 0.762 nan 8.150 nan 0.000 0.481 83 Q N -2.782 117.029 119.800 0.019 0.000 2.349 83 Q HA 0.062 4.386 4.340 -0.028 0.000 0.209 83 Q C 0.083 176.139 176.000 0.093 0.000 0.920 83 Q CA -0.228 55.608 55.803 0.056 0.000 0.901 83 Q CB 0.124 28.910 28.738 0.081 0.000 1.021 83 Q HN 0.643 nan 8.270 nan 0.000 0.519 84 Y N 3.758 123.988 120.300 -0.116 0.000 2.839 84 Y HA -0.163 4.369 4.550 -0.029 0.000 0.381 84 Y C 0.596 176.444 175.900 -0.086 0.000 1.362 84 Y CA 0.142 58.194 58.100 -0.080 0.000 1.750 84 Y CB -0.106 38.192 38.460 -0.271 0.000 1.227 84 Y HN -0.040 nan 8.280 nan 0.000 0.504 85 K N 3.015 123.464 120.400 0.083 0.000 2.555 85 K HA -0.109 4.194 4.320 -0.028 0.000 0.193 85 K C 0.559 177.052 176.600 -0.178 0.000 1.032 85 K CA 0.782 57.044 56.287 -0.042 0.000 1.004 85 K CB 0.209 32.711 32.500 0.002 0.000 0.804 85 K HN 0.571 nan 8.250 nan 0.000 0.496 86 D N 0.749 120.880 120.400 -0.448 0.000 2.355 86 D HA 0.056 4.680 4.640 -0.028 0.000 0.218 86 D C 0.030 176.013 176.300 -0.527 0.000 1.004 86 D CA 0.490 54.127 54.000 -0.606 0.000 0.880 86 D CB 0.156 40.258 40.800 -1.164 0.000 0.911 86 D HN 0.137 nan 8.370 nan 0.000 0.528 87 I N 0.981 121.279 120.570 -0.453 0.000 2.307 87 I HA 0.099 4.252 4.170 -0.028 0.000 0.289 87 I C 0.717 176.737 176.117 -0.162 0.000 1.021 87 I CA -0.436 60.684 61.300 -0.300 0.000 1.224 87 I CB 1.692 39.515 38.000 -0.296 0.000 1.376 87 I HN -0.269 nan 8.210 nan 0.000 0.470 88 D N 5.479 125.809 120.400 -0.116 0.000 2.137 88 D HA -0.006 4.617 4.640 -0.028 0.000 0.202 88 D C 0.503 176.827 176.300 0.040 0.000 0.970 88 D CA 1.436 55.421 54.000 -0.025 0.000 0.837 88 D CB 0.196 40.977 40.800 -0.031 0.000 0.981 88 D HN 0.532 nan 8.370 nan 0.000 0.475 89 M N -0.573 119.011 119.600 -0.028 0.000 2.324 89 M HA 0.492 4.956 4.480 -0.028 0.000 0.288 89 M C -1.825 174.438 176.300 -0.060 0.000 1.097 89 M CA -0.656 54.651 55.300 0.012 0.000 0.928 89 M CB 2.532 35.154 32.600 0.036 0.000 1.648 89 M HN -0.338 nan 8.290 nan 0.000 0.460 90 I N 3.751 124.310 120.570 -0.018 0.000 2.392 90 I HA 0.600 4.753 4.170 -0.028 0.000 0.295 90 I C -0.734 175.374 176.117 -0.014 0.000 0.985 90 I CA -0.757 60.533 61.300 -0.016 0.000 1.221 90 I CB 2.035 40.082 38.000 0.077 0.000 1.366 90 I HN 0.590 nan 8.210 nan 0.000 0.467 91 V N 6.758 126.589 119.914 -0.138 0.000 2.357 91 V HA 0.350 4.454 4.120 -0.028 0.000 0.284 91 V C -0.208 175.967 176.094 0.134 0.000 1.018 91 V CA -0.763 61.501 62.300 -0.060 0.000 0.841 91 V CB 1.466 33.112 31.823 -0.294 0.000 0.991 91 V HN 0.402 nan 8.190 nan 0.000 0.437 92 V N 3.887 123.903 119.914 0.169 0.000 2.318 92 V HA 0.507 4.610 4.120 -0.028 0.000 0.271 92 V C 0.413 176.628 176.094 0.201 0.000 1.030 92 V CA -0.050 62.342 62.300 0.155 0.000 0.844 92 V CB 1.297 33.168 31.823 0.081 0.000 1.015 92 V HN 0.876 nan 8.190 nan 0.000 0.460 93 S N 5.547 121.370 115.700 0.206 0.000 2.539 93 S HA 0.732 5.185 4.470 -0.028 0.000 0.235 93 S C -0.842 173.875 174.600 0.195 0.000 1.326 93 S CA -0.351 57.988 58.200 0.232 0.000 1.183 93 S CB 0.896 64.184 63.200 0.146 0.000 1.073 93 S HN 1.200 nan 8.310 nan 0.000 0.480 94 V N 1.368 121.412 119.914 0.217 0.000 3.120 94 V HA 0.623 4.727 4.120 -0.028 0.000 0.303 94 V C -0.666 175.421 176.094 -0.013 0.000 1.238 94 V CA -1.531 60.831 62.300 0.103 0.000 1.008 94 V CB 1.278 33.160 31.823 0.098 0.000 1.064 94 V HN 0.716 nan 8.190 nan 0.000 0.434 95 K N 1.572 121.892 120.400 -0.133 0.000 2.579 95 K HA -0.005 4.298 4.320 -0.028 0.000 0.277 95 K C 1.149 177.485 176.600 -0.440 0.000 0.985 95 K CA 0.778 56.890 56.287 -0.292 0.000 1.088 95 K CB 0.569 32.842 32.500 -0.378 0.000 0.836 95 K HN 0.655 nan 8.250 nan 0.000 0.487 96 V N 3.993 123.546 119.914 -0.602 0.000 2.490 96 V HA -0.164 3.939 4.120 -0.028 0.000 0.250 96 V C -1.105 174.840 176.094 -0.249 0.000 1.061 96 V CA 1.490 63.306 62.300 -0.806 0.000 1.064 96 V CB -1.053 30.497 31.823 -0.456 0.000 0.670 96 V HN 0.738 nan 8.190 nan 0.000 0.461 97 P HA -0.099 nan 4.420 nan 0.000 0.219 97 P C 1.314 178.601 177.300 -0.021 0.000 1.150 97 P CA 1.194 64.245 63.100 -0.081 0.000 0.814 97 P CB -0.000 31.619 31.700 -0.135 0.000 0.787 98 E N -2.401 117.775 120.200 -0.040 0.000 2.463 98 E HA -0.012 4.321 4.350 -0.028 0.000 0.193 98 E C 1.377 178.045 176.600 0.113 0.000 1.041 98 E CA -0.099 56.312 56.400 0.018 0.000 0.879 98 E CB -0.344 29.343 29.700 -0.022 0.000 0.997 98 E HN 0.522 nan 8.360 nan 0.000 0.478 99 H N -0.427 118.636 119.070 -0.011 0.000 2.326 99 H HA -0.168 4.374 4.556 -0.024 0.000 0.301 99 H C 1.894 177.231 175.328 0.015 0.000 1.081 99 H CA 1.187 57.229 56.048 -0.010 0.000 1.334 99 H CB 0.168 29.912 29.762 -0.031 0.000 1.385 99 H HN 0.200 nan 8.280 nan 0.000 0.504 100 Y N 2.049 122.384 120.300 0.058 0.000 2.070 100 Y HA -0.280 4.256 4.550 -0.025 0.000 0.280 100 Y C 2.372 178.270 175.900 -0.004 0.000 1.148 100 Y CA 1.565 59.665 58.100 0.000 0.000 1.125 100 Y CB -0.259 38.197 38.460 -0.007 0.000 0.975 100 Y HN 0.120 nan 8.280 nan 0.000 0.492 101 E N 0.238 120.439 120.200 0.001 0.000 2.054 101 E HA -0.278 4.055 4.350 -0.028 0.000 0.225 101 E C 2.385 178.902 176.600 -0.139 0.000 1.048 101 E CA 1.776 58.131 56.400 -0.075 0.000 0.899 101 E CB -1.268 28.438 29.700 0.010 0.000 0.801 101 E HN 0.381 nan 8.360 nan 0.000 0.495 102 V N 1.179 121.046 119.914 -0.079 0.000 2.232 102 V HA -0.358 3.745 4.120 -0.028 0.000 0.254 102 V C 2.656 178.686 176.094 -0.106 0.000 1.058 102 V CA 2.561 64.804 62.300 -0.096 0.000 1.048 102 V CB -1.059 30.724 31.823 -0.067 0.000 0.668 102 V HN 0.120 nan 8.190 nan 0.000 0.462 103 V N -0.372 119.479 119.914 -0.106 0.000 2.278 103 V HA -0.384 3.720 4.120 -0.028 0.000 0.251 103 V C 2.412 178.447 176.094 -0.098 0.000 1.062 103 V CA 2.619 64.871 62.300 -0.081 0.000 1.038 103 V CB -0.819 30.953 31.823 -0.085 0.000 0.646 103 V HN 0.572 nan 8.190 nan 0.000 0.447 104 K N 0.253 120.531 120.400 -0.204 0.000 2.015 104 K HA -0.283 4.020 4.320 -0.028 0.000 0.216 104 K C 1.991 178.477 176.600 -0.190 0.000 1.052 104 K CA 2.535 58.665 56.287 -0.261 0.000 0.937 104 K CB -0.376 31.831 32.500 -0.489 0.000 0.719 104 K HN 0.666 nan 8.250 nan 0.000 0.446 105 N N 0.292 118.903 118.700 -0.149 0.000 2.043 105 N HA -0.176 4.547 4.740 -0.028 0.000 0.193 105 N C 2.065 177.591 175.510 0.026 0.000 1.037 105 N CA 1.455 54.459 53.050 -0.077 0.000 0.851 105 N CB -0.258 38.318 38.487 0.149 0.000 1.027 105 N HN 0.112 nan 8.380 nan 0.000 0.422 106 I N 1.578 122.178 120.570 0.049 0.000 2.113 106 I HA -0.346 3.807 4.170 -0.028 0.000 0.242 106 I C 2.151 178.281 176.117 0.021 0.000 1.057 106 I CA 1.350 62.691 61.300 0.069 0.000 1.314 106 I CB -0.369 37.652 38.000 0.035 0.000 1.022 106 I HN 0.172 nan 8.210 nan 0.000 0.408 107 L N 0.156 121.358 121.223 -0.036 0.000 1.989 107 L HA -0.251 4.072 4.340 -0.028 0.000 0.211 107 L C 2.570 179.380 176.870 -0.099 0.000 1.071 107 L CA 2.037 56.844 54.840 -0.055 0.000 0.749 107 L CB -0.935 41.090 42.059 -0.057 0.000 0.890 107 L HN 0.401 nan 8.230 nan 0.000 0.431 108 E N -1.023 119.050 120.200 -0.210 0.000 2.285 108 E HA -0.173 4.160 4.350 -0.028 0.000 0.194 108 E C 1.637 178.076 176.600 -0.267 0.000 0.997 108 E CA 1.053 57.287 56.400 -0.275 0.000 0.845 108 E CB -0.314 29.155 29.700 -0.386 0.000 0.782 108 E HN 0.636 nan 8.360 nan 0.000 0.491 109 H N 0.444 119.505 119.070 -0.016 0.000 2.551 109 H HA 0.113 4.654 4.556 -0.024 0.000 0.266 109 H C 1.798 177.126 175.328 0.000 0.000 0.964 109 H CA 0.959 57.005 56.048 -0.004 0.000 1.180 109 H CB 0.541 30.303 29.762 0.001 0.000 1.408 109 H HN 0.233 nan 8.280 nan 0.000 0.563 110 S N -0.648 115.101 115.700 0.081 0.000 2.524 110 S HA -0.008 4.446 4.470 -0.028 0.000 0.215 110 S C 1.761 176.370 174.600 0.015 0.000 0.986 110 S CA 0.168 58.394 58.200 0.044 0.000 0.911 110 S CB 0.113 63.328 63.200 0.025 0.000 0.805 110 S HN 0.232 nan 8.310 nan 0.000 0.501 111 S N 2.678 118.381 115.700 0.005 0.000 2.400 111 S HA -0.276 4.178 4.470 -0.028 0.000 0.234 111 S C 1.862 176.461 174.600 -0.001 0.000 1.049 111 S CA 1.782 59.977 58.200 -0.008 0.000 1.039 111 S CB -0.570 62.620 63.200 -0.017 0.000 0.856 111 S HN 0.699 nan 8.310 nan 0.000 0.465 112 Q N 0.794 120.601 119.800 0.013 0.000 2.187 112 Q HA 0.086 4.410 4.340 -0.028 0.000 0.199 112 Q C 0.763 176.769 176.000 0.011 0.000 0.957 112 Q CA 0.205 56.017 55.803 0.015 0.000 0.857 112 Q CB -0.153 28.602 28.738 0.028 0.000 0.929 112 Q HN 0.443 nan 8.270 nan 0.000 0.453 113 N N 0.451 119.158 118.700 0.011 0.000 2.492 113 N HA -0.007 4.716 4.740 -0.028 0.000 0.262 113 N C -0.151 175.351 175.510 -0.013 0.000 1.202 113 N CA 0.390 53.440 53.050 0.000 0.000 0.926 113 N CB 0.829 39.312 38.487 -0.006 0.000 1.078 113 N HN 0.026 nan 8.380 nan 0.000 0.454 114 L N 2.493 123.706 121.223 -0.017 0.000 2.966 114 L HA 0.316 4.639 4.340 -0.028 0.000 0.262 114 L C 1.059 177.914 176.870 -0.025 0.000 1.165 114 L CA -0.071 54.756 54.840 -0.022 0.000 0.978 114 L CB 0.099 42.148 42.059 -0.016 0.000 1.337 114 L HN 0.459 nan 8.230 nan 0.000 0.563 115 N N 0.428 119.111 118.700 -0.028 0.000 2.251 115 N HA -0.006 4.717 4.740 -0.028 0.000 0.181 115 N C 0.794 176.291 175.510 -0.023 0.000 1.019 115 N CA 0.193 53.230 53.050 -0.021 0.000 0.862 115 N CB -0.238 38.223 38.487 -0.043 0.000 0.992 115 N HN 0.110 nan 8.380 nan 0.000 0.429 116 L N 1.934 123.133 121.223 -0.040 0.000 2.771 116 L HA -0.088 4.236 4.340 -0.028 0.000 0.278 116 L C 0.810 177.649 176.870 -0.052 0.000 1.175 116 L CA 0.645 55.465 54.840 -0.034 0.000 0.973 116 L CB 0.374 42.410 42.059 -0.038 0.000 1.286 116 L HN 0.078 nan 8.230 nan 0.000 0.481 117 R N 3.695 124.165 120.500 -0.050 0.000 2.435 117 R HA 0.228 4.552 4.340 -0.028 0.000 0.221 117 R C -0.826 175.138 176.300 -0.561 0.000 0.885 117 R CA 0.176 56.098 56.100 -0.296 0.000 1.018 117 R CB 0.446 30.521 30.300 -0.376 0.000 1.259 117 R HN 0.654 nan 8.270 nan 0.000 0.597 118 Y N -0.167 120.087 120.300 -0.077 0.000 2.457 118 Y HA 0.489 5.033 4.550 -0.009 0.000 0.343 118 Y C -0.701 175.150 175.900 -0.082 0.000 0.994 118 Y CA -1.240 56.806 58.100 -0.091 0.000 1.031 118 Y CB 1.723 40.109 38.460 -0.124 0.000 1.246 118 Y HN -0.225 nan 8.280 nan 0.000 0.449 119 L N 4.009 125.259 121.223 0.045 0.000 2.345 119 L HA 0.507 4.830 4.340 -0.028 0.000 0.274 119 L C -1.591 175.345 176.870 0.110 0.000 0.999 119 L CA -0.565 54.308 54.840 0.054 0.000 0.849 119 L CB 0.638 42.699 42.059 0.004 0.000 1.220 119 L HN 0.733 nan 8.230 nan 0.000 0.422 120 Y N 4.271 124.587 120.300 0.026 0.000 2.334 120 Y HA 0.762 5.294 4.550 -0.030 0.000 0.328 120 Y C -0.637 175.358 175.900 0.159 0.000 1.130 120 Y CA -0.327 57.811 58.100 0.064 0.000 1.163 120 Y CB 1.512 39.950 38.460 -0.036 0.000 1.207 120 Y HN 0.399 nan 8.280 nan 0.000 0.471 121 V N 3.881 124.073 119.914 0.464 0.000 3.232 121 V HA 0.292 4.395 4.120 -0.028 0.000 0.303 121 V C -1.422 174.885 176.094 0.355 0.000 1.311 121 V CA -1.175 61.316 62.300 0.318 0.000 1.061 121 V CB 2.562 34.445 31.823 0.100 0.000 1.085 121 V HN 0.742 nan 8.190 nan 0.000 0.447 122 E N 0.855 121.244 120.200 0.316 0.000 2.195 122 E HA 0.223 4.556 4.350 -0.028 0.000 0.271 122 E C -1.013 175.818 176.600 0.386 0.000 0.923 122 E CA -0.615 56.039 56.400 0.424 0.000 0.790 122 E CB 2.085 32.087 29.700 0.503 0.000 1.155 122 E HN 0.713 nan 8.360 nan 0.000 0.402 123 W N 2.503 123.934 121.300 0.219 0.000 2.385 123 W HA 0.069 4.710 4.660 -0.031 0.000 0.336 123 W C -0.441 176.209 176.519 0.218 0.000 1.351 123 W CA -0.081 57.338 57.345 0.124 0.000 1.295 123 W CB 0.355 29.746 29.460 -0.115 0.000 1.239 123 W HN 0.527 nan 8.180 nan 0.000 0.565 124 A N 5.910 128.234 122.820 -0.827 0.000 2.316 124 A HA 0.189 4.492 4.320 -0.028 0.000 0.284 124 A C 0.559 177.895 177.584 -0.414 0.000 1.115 124 A CA -0.574 50.533 52.037 -1.549 0.000 0.812 124 A CB 1.270 19.490 19.000 -1.301 0.000 1.064 124 A HN 0.882 nan 8.150 nan 0.000 0.489 125 L N 1.817 122.825 121.223 -0.357 0.000 2.013 125 L HA 0.071 4.394 4.340 -0.028 0.000 0.212 125 L C 1.102 177.841 176.870 -0.218 0.000 1.073 125 L CA 2.805 57.447 54.840 -0.331 0.000 0.753 125 L CB -0.314 41.441 42.059 -0.506 0.000 0.890 125 L HN 0.910 nan 8.230 nan 0.000 0.432 126 A N -2.874 119.849 122.820 -0.161 0.000 2.507 126 A HA 0.749 5.053 4.320 -0.028 0.000 0.284 126 A C 0.468 178.100 177.584 0.080 0.000 1.281 126 A CA -0.096 51.951 52.037 0.018 0.000 0.744 126 A CB 0.365 19.326 19.000 -0.064 0.000 1.332 126 A HN 0.165 nan 8.150 nan 0.000 0.454 127 A N -0.700 122.159 122.820 0.065 0.000 2.220 127 A HA 0.543 4.846 4.320 -0.028 0.000 0.211 127 A C 0.913 178.509 177.584 0.020 0.000 1.176 127 A CA 1.293 53.341 52.037 0.020 0.000 0.834 127 A CB -0.434 18.557 19.000 -0.016 0.000 0.868 127 A HN 2.014 nan 8.150 nan 0.000 0.488 128 S N -2.123 113.605 115.700 0.046 0.000 2.564 128 S HA 0.426 4.879 4.470 -0.028 0.000 0.274 128 S C 0.677 175.338 174.600 0.102 0.000 1.124 128 S CA 0.141 58.352 58.200 0.018 0.000 0.869 128 S CB 1.220 64.378 63.200 -0.069 0.000 1.105 128 S HN 0.643 nan 8.310 nan 0.000 0.472 129 V N 2.834 122.843 119.914 0.157 0.000 2.219 129 V HA -0.254 3.849 4.120 -0.028 0.000 0.248 129 V C 2.351 178.472 176.094 0.046 0.000 1.053 129 V CA 3.087 65.517 62.300 0.216 0.000 1.009 129 V CB -1.281 30.648 31.823 0.177 0.000 0.636 129 V HN 1.046 nan 8.190 nan 0.000 0.445 130 Q N -0.311 119.494 119.800 0.008 0.000 2.007 130 Q HA -0.361 3.963 4.340 -0.028 0.000 0.214 130 Q C 2.315 178.264 176.000 -0.086 0.000 1.031 130 Q CA 3.036 58.816 55.803 -0.038 0.000 0.886 130 Q CB -0.648 28.049 28.738 -0.068 0.000 0.992 130 Q HN 0.710 nan 8.270 nan 0.000 0.415 131 Q N -0.551 119.145 119.800 -0.173 0.000 2.012 131 Q HA -0.316 4.008 4.340 -0.028 0.000 0.211 131 Q C 2.169 178.150 176.000 -0.033 0.000 1.009 131 Q CA 1.874 57.499 55.803 -0.298 0.000 0.866 131 Q CB -0.426 28.177 28.738 -0.225 0.000 0.945 131 Q HN 0.509 nan 8.270 nan 0.000 0.414 132 A N 0.600 123.373 122.820 -0.077 0.000 1.865 132 A HA -0.270 4.033 4.320 -0.028 0.000 0.217 132 A C 1.882 179.455 177.584 -0.019 0.000 1.191 132 A CA 1.914 53.858 52.037 -0.156 0.000 0.623 132 A CB -0.793 17.872 19.000 -0.558 0.000 0.826 132 A HN 0.410 nan 8.150 nan 0.000 0.444 133 E N -0.272 119.935 120.200 0.012 0.000 2.095 133 E HA -0.288 4.046 4.350 -0.028 0.000 0.212 133 E C 1.903 178.587 176.600 0.138 0.000 1.044 133 E CA 2.076 58.538 56.400 0.103 0.000 0.857 133 E CB -0.330 29.411 29.700 0.068 0.000 0.764 133 E HN 0.734 nan 8.360 nan 0.000 0.462 134 E N -0.199 120.065 120.200 0.106 0.000 2.026 134 E HA -0.259 4.074 4.350 -0.028 0.000 0.206 134 E C 2.170 178.873 176.600 0.172 0.000 1.028 134 E CA 2.046 58.531 56.400 0.142 0.000 0.845 134 E CB -0.380 29.454 29.700 0.223 0.000 0.772 134 E HN 0.297 nan 8.360 nan 0.000 0.462 135 L N 0.090 121.439 121.223 0.210 0.000 2.151 135 L HA -0.257 4.066 4.340 -0.028 0.000 0.215 135 L C 2.657 179.699 176.870 0.286 0.000 1.084 135 L CA 1.468 56.415 54.840 0.178 0.000 0.764 135 L CB -0.911 41.213 42.059 0.108 0.000 0.891 135 L HN 0.351 nan 8.230 nan 0.000 0.435 136 Y N 1.709 122.070 120.300 0.102 0.000 2.084 136 Y HA -0.252 4.279 4.550 -0.031 0.000 0.279 136 Y C 2.971 178.922 175.900 0.085 0.000 1.119 136 Y CA 1.021 59.203 58.100 0.137 0.000 1.101 136 Y CB -0.972 37.539 38.460 0.085 0.000 0.989 136 Y HN 0.275 nan 8.280 nan 0.000 0.484 137 S N 0.731 116.408 115.700 -0.038 0.000 2.414 137 S HA -0.337 4.117 4.470 -0.028 0.000 0.241 137 S C 2.107 176.648 174.600 -0.098 0.000 1.079 137 S CA 2.269 60.365 58.200 -0.172 0.000 1.087 137 S CB -1.439 61.721 63.200 -0.067 0.000 0.927 137 S HN 0.556 nan 8.310 nan 0.000 0.456 138 I N 2.812 123.387 120.570 0.009 0.000 2.110 138 I HA -0.206 3.947 4.170 -0.028 0.000 0.236 138 I C 3.007 179.141 176.117 0.028 0.000 1.068 138 I CA 1.375 62.685 61.300 0.016 0.000 1.333 138 I CB -1.150 36.870 38.000 0.035 0.000 1.054 138 I HN 0.507 nan 8.210 nan 0.000 0.402 139 S N 0.889 116.658 115.700 0.116 0.000 2.408 139 S HA -0.423 4.030 4.470 -0.028 0.000 0.241 139 S C 1.955 176.570 174.600 0.026 0.000 1.080 139 S CA 2.148 60.403 58.200 0.092 0.000 1.109 139 S CB -1.117 62.218 63.200 0.224 0.000 0.966 139 S HN 0.497 nan 8.310 nan 0.000 0.449 140 Q N 0.602 120.406 119.800 0.006 0.000 2.156 140 Q HA -0.233 4.090 4.340 -0.028 0.000 0.211 140 Q C 2.497 178.469 176.000 -0.047 0.000 0.995 140 Q CA 2.074 57.842 55.803 -0.058 0.000 0.877 140 Q CB -0.261 28.360 28.738 -0.194 0.000 0.920 140 Q HN 0.703 nan 8.270 nan 0.000 0.416 141 Q N -0.003 119.770 119.800 -0.046 0.000 2.224 141 Q HA -0.070 4.254 4.340 -0.028 0.000 0.203 141 Q C 0.435 176.414 176.000 -0.035 0.000 0.970 141 Q CA 0.757 56.536 55.803 -0.040 0.000 0.865 141 Q CB -0.099 28.616 28.738 -0.038 0.000 0.922 141 Q HN 0.210 nan 8.270 nan 0.000 0.445 142 R N 1.707 122.185 120.500 -0.037 0.000 3.572 142 R HA 0.211 4.534 4.340 -0.028 0.000 0.186 142 R C 1.097 177.373 176.300 -0.041 0.000 1.727 142 R CA 0.387 56.461 56.100 -0.043 0.000 1.267 142 R CB -0.727 29.540 30.300 -0.056 0.000 1.318 142 R HN 0.206 nan 8.270 nan 0.000 0.718 143 A N 1.952 124.753 122.820 -0.031 0.000 1.971 143 A HA -0.251 4.052 4.320 -0.028 0.000 0.222 143 A C 1.522 179.090 177.584 -0.027 0.000 1.182 143 A CA 1.664 53.687 52.037 -0.022 0.000 0.649 143 A CB -0.106 18.883 19.000 -0.018 0.000 0.818 143 A HN 0.435 nan 8.150 nan 0.000 0.458 144 N N -1.327 117.347 118.700 -0.043 0.000 2.398 144 N HA 0.165 4.889 4.740 -0.028 0.000 0.188 144 N C -0.439 175.008 175.510 -0.106 0.000 1.122 144 N CA 0.106 53.118 53.050 -0.062 0.000 0.866 144 N CB 0.085 38.534 38.487 -0.062 0.000 0.970 144 N HN 0.401 nan 8.380 nan 0.000 0.462 145 L N 1.096 122.261 121.223 -0.096 0.000 2.287 145 L HA 0.399 4.722 4.340 -0.028 0.000 0.287 145 L C -0.489 176.300 176.870 -0.135 0.000 1.022 145 L CA -0.623 54.133 54.840 -0.140 0.000 0.814 145 L CB 1.370 43.354 42.059 -0.126 0.000 1.217 145 L HN -0.137 nan 8.230 nan 0.000 0.420 146 Q N 2.343 122.042 119.800 -0.169 0.000 2.256 146 Q HA 0.563 4.886 4.340 -0.028 0.000 0.254 146 Q C -0.707 175.191 176.000 -0.170 0.000 0.916 146 Q CA -0.185 55.569 55.803 -0.083 0.000 0.932 146 Q CB 1.285 30.039 28.738 0.027 0.000 1.207 146 Q HN 0.760 nan 8.270 nan 0.000 0.426 147 T N 1.013 115.389 114.554 -0.297 0.000 2.895 147 T HA 0.808 5.141 4.350 -0.028 0.000 0.283 147 T C -0.096 174.406 174.700 -0.329 0.000 1.014 147 T CA -0.733 60.934 62.100 -0.722 0.000 1.037 147 T CB 0.761 68.641 68.868 -1.646 0.000 1.006 147 T HN 0.481 nan 8.240 nan 0.000 0.468 148 I N 2.367 122.832 120.570 -0.174 0.000 2.500 148 I HA 0.391 4.544 4.170 -0.028 0.000 0.286 148 I C -0.874 175.246 176.117 0.005 0.000 1.063 148 I CA -0.977 60.246 61.300 -0.129 0.000 1.062 148 I CB 1.759 39.364 38.000 -0.658 0.000 1.223 148 I HN 0.574 nan 8.210 nan 0.000 0.435 149 I N 5.654 126.306 120.570 0.136 0.000 2.499 149 I HA 0.254 4.407 4.170 -0.028 0.000 0.296 149 I C 0.043 176.191 176.117 0.052 0.000 0.992 149 I CA -0.111 61.270 61.300 0.135 0.000 1.297 149 I CB 1.419 39.521 38.000 0.170 0.000 1.410 149 I HN 0.730 nan 8.210 nan 0.000 0.507 150 C N 8.322 127.743 119.300 0.201 0.000 2.379 150 C HA 0.424 4.867 4.460 -0.028 0.000 0.476 150 C C 0.218 175.399 174.990 0.319 0.000 1.068 150 C CA -0.650 58.549 59.018 0.301 0.000 1.406 150 C CB -2.258 25.814 27.740 0.553 0.000 1.496 150 C HN 0.601 nan 8.230 nan 0.000 0.551 151 L N 5.401 126.715 121.223 0.152 0.000 2.657 151 L HA 0.178 4.501 4.340 -0.028 0.000 0.239 151 L C 2.156 179.089 176.870 0.105 0.000 1.215 151 L CA 0.035 54.914 54.840 0.066 0.000 1.161 151 L CB 0.329 42.282 42.059 -0.177 0.000 1.436 151 L HN 0.628 nan 8.230 nan 0.000 0.414 152 Q N -0.014 119.924 119.800 0.230 0.000 2.449 152 Q HA -0.172 4.151 4.340 -0.028 0.000 0.214 152 Q C 1.641 177.749 176.000 0.180 0.000 0.986 152 Q CA 1.400 57.333 55.803 0.216 0.000 0.893 152 Q CB -0.457 28.442 28.738 0.269 0.000 0.940 152 Q HN 0.621 nan 8.270 nan 0.000 0.477 153 G N 2.624 111.529 108.800 0.176 0.000 2.631 153 G HA2 -0.370 3.573 3.960 -0.028 0.000 0.219 153 G HA3 -0.370 3.573 3.960 -0.028 0.000 0.219 153 G C 1.508 176.465 174.900 0.096 0.000 1.214 153 G CA 1.553 46.741 45.100 0.146 0.000 0.785 153 G HN 0.515 nan 8.290 nan 0.000 0.596 154 R N 0.146 120.620 120.500 -0.043 0.000 2.198 154 R HA -0.113 4.210 4.340 -0.028 0.000 0.258 154 R C 1.807 178.137 176.300 0.050 0.000 1.173 154 R CA 1.407 57.412 56.100 -0.158 0.000 0.991 154 R CB -0.235 29.694 30.300 -0.618 0.000 0.879 154 R HN 0.225 nan 8.270 nan 0.000 0.460 155 K N 0.987 121.448 120.400 0.102 0.000 2.437 155 K HA 0.096 4.399 4.320 -0.028 0.000 0.198 155 K C 0.410 177.112 176.600 0.170 0.000 1.024 155 K CA 0.035 56.412 56.287 0.151 0.000 1.148 155 K CB 0.789 33.386 32.500 0.162 0.000 0.860 155 K HN 0.023 nan 8.250 nan 0.000 0.515 156 S N 2.004 117.818 115.700 0.189 0.000 2.528 156 S HA 0.141 4.594 4.470 -0.028 0.000 0.277 156 S C -1.756 172.898 174.600 0.090 0.000 1.297 156 S CA -1.267 57.060 58.200 0.213 0.000 1.052 156 S CB 1.120 64.504 63.200 0.307 0.000 0.917 156 S HN -0.110 nan 8.310 nan 0.000 0.492 157 P HA -0.132 nan 4.420 nan 0.000 0.217 157 P C 0.425 177.704 177.300 -0.035 0.000 1.148 157 P CA 1.570 64.553 63.100 -0.194 0.000 0.834 157 P CB -0.114 31.261 31.700 -0.541 0.000 0.783 158 Y N -1.720 118.742 120.300 0.270 0.000 2.439 158 Y HA -0.096 4.437 4.550 -0.028 0.000 0.292 158 Y C 2.303 178.301 175.900 0.164 0.000 1.130 158 Y CA 0.270 58.537 58.100 0.278 0.000 1.254 158 Y CB -0.592 37.996 38.460 0.212 0.000 1.000 158 Y HN -0.065 nan 8.280 nan 0.000 0.554 159 I N -1.238 119.479 120.570 0.245 0.000 2.405 159 I HA -0.167 3.986 4.170 -0.028 0.000 0.236 159 I C 2.275 178.445 176.117 0.088 0.000 1.071 159 I CA 0.723 62.124 61.300 0.168 0.000 1.398 159 I CB -1.332 36.786 38.000 0.196 0.000 1.162 159 I HN -0.007 nan 8.210 nan 0.000 0.432 160 V N 1.718 121.691 119.914 0.098 0.000 2.311 160 V HA -0.352 3.751 4.120 -0.028 0.000 0.256 160 V C 2.787 178.908 176.094 0.045 0.000 1.077 160 V CA 2.526 64.880 62.300 0.090 0.000 1.067 160 V CB -1.072 30.839 31.823 0.147 0.000 0.659 160 V HN 0.407 nan 8.190 nan 0.000 0.451 161 R N 0.482 120.943 120.500 -0.065 0.000 2.081 161 R HA -0.119 4.204 4.340 -0.028 0.000 0.235 161 R C 2.165 178.375 176.300 -0.150 0.000 1.131 161 R CA 1.864 57.831 56.100 -0.221 0.000 0.960 161 R CB -0.849 29.134 30.300 -0.528 0.000 0.856 161 R HN 0.499 nan 8.270 nan 0.000 0.436 162 A N 0.892 123.677 122.820 -0.059 0.000 1.841 162 A HA -0.219 4.084 4.320 -0.028 0.000 0.216 162 A C 2.093 179.636 177.584 -0.068 0.000 1.199 162 A CA 1.835 53.849 52.037 -0.038 0.000 0.621 162 A CB -0.818 18.194 19.000 0.019 0.000 0.835 162 A HN 0.430 nan 8.150 nan 0.000 0.445 163 K N -0.190 120.165 120.400 -0.075 0.000 2.071 163 K HA -0.294 4.009 4.320 -0.028 0.000 0.217 163 K C 1.979 178.608 176.600 0.048 0.000 1.054 163 K CA 2.271 58.482 56.287 -0.126 0.000 0.937 163 K CB -0.313 31.978 32.500 -0.349 0.000 0.719 163 K HN 0.710 nan 8.250 nan 0.000 0.454 164 E N 0.666 120.960 120.200 0.157 0.000 2.021 164 E HA -0.247 4.086 4.350 -0.028 0.000 0.200 164 E C 2.232 178.797 176.600 -0.058 0.000 1.015 164 E CA 1.720 58.178 56.400 0.097 0.000 0.824 164 E CB -0.389 29.288 29.700 -0.039 0.000 0.762 164 E HN 0.284 nan 8.360 nan 0.000 0.454 165 L N 0.440 121.569 121.223 -0.157 0.000 2.054 165 L HA -0.289 4.034 4.340 -0.028 0.000 0.220 165 L C 2.630 179.405 176.870 -0.157 0.000 1.081 165 L CA 1.281 55.966 54.840 -0.259 0.000 0.780 165 L CB -0.545 41.270 42.059 -0.407 0.000 0.893 165 L HN 0.187 nan 8.230 nan 0.000 0.438 166 I N -0.536 119.977 120.570 -0.095 0.000 2.193 166 I HA -0.280 3.873 4.170 -0.028 0.000 0.240 166 I C 2.797 178.881 176.117 -0.056 0.000 1.084 166 I CA 1.500 62.764 61.300 -0.060 0.000 1.365 166 I CB -0.305 37.653 38.000 -0.070 0.000 1.064 166 I HN 0.340 nan 8.210 nan 0.000 0.410 167 S N 0.411 116.084 115.700 -0.045 0.000 2.380 167 S HA -0.300 4.154 4.470 -0.028 0.000 0.229 167 S C 1.636 176.216 174.600 -0.033 0.000 1.043 167 S CA 1.675 59.861 58.200 -0.023 0.000 1.038 167 S CB -0.761 62.472 63.200 0.054 0.000 0.872 167 S HN 0.503 nan 8.310 nan 0.000 0.456 168 E N 1.354 121.524 120.200 -0.049 0.000 2.321 168 E HA 0.333 4.666 4.350 -0.028 0.000 0.189 168 E C 0.907 177.476 176.600 -0.051 0.000 1.125 168 E CA 0.143 56.508 56.400 -0.060 0.000 1.005 168 E CB -0.745 28.904 29.700 -0.087 0.000 1.140 168 E HN 0.720 nan 8.360 nan 0.000 0.457 169 G N 0.566 109.341 108.800 -0.041 0.000 2.441 169 G HA2 -0.350 3.593 3.960 -0.028 0.000 0.298 169 G HA3 -0.350 3.593 3.960 -0.028 0.000 0.298 169 G C 0.819 175.710 174.900 -0.015 0.000 0.949 169 G CA 0.408 45.490 45.100 -0.029 0.000 1.072 169 G HN 0.487 nan 8.290 nan 0.000 0.512 170 C N -0.894 118.398 119.300 -0.013 0.000 2.514 170 C HA 0.244 4.688 4.460 -0.028 0.000 0.271 170 C C 2.155 177.229 174.990 0.140 0.000 1.399 170 C CA 0.974 60.017 59.018 0.041 0.000 1.765 170 C CB -0.853 26.852 27.740 -0.058 0.000 1.893 170 C HN 0.871 nan 8.230 nan 0.000 0.531 171 I N -2.186 118.437 120.570 0.089 0.000 3.966 171 I HA 0.539 4.692 4.170 -0.028 0.000 0.324 171 I C 0.908 177.031 176.117 0.009 0.000 1.517 171 I CA 0.353 61.702 61.300 0.081 0.000 1.117 171 I CB -0.530 37.549 38.000 0.133 0.000 1.190 171 I HN 0.199 nan 8.210 nan 0.000 0.466 172 G N 1.729 110.526 108.800 -0.006 0.000 2.562 172 G HA2 -0.230 3.713 3.960 -0.028 0.000 0.250 172 G HA3 -0.230 3.713 3.960 -0.028 0.000 0.250 172 G C -0.872 174.008 174.900 -0.034 0.000 1.269 172 G CA 0.132 45.216 45.100 -0.026 0.000 0.919 172 G HN 0.400 nan 8.290 nan 0.000 0.574 173 D N 0.496 120.869 120.400 -0.045 0.000 2.339 173 D HA 0.543 5.166 4.640 -0.028 0.000 0.245 173 D C 1.274 177.539 176.300 -0.058 0.000 1.115 173 D CA -0.106 53.864 54.000 -0.050 0.000 0.917 173 D CB 0.630 41.401 40.800 -0.047 0.000 1.192 173 D HN 0.560 nan 8.370 nan 0.000 0.428 174 I N 1.033 121.570 120.570 -0.055 0.000 2.713 174 I HA 0.151 4.304 4.170 -0.028 0.000 0.300 174 I C 1.403 177.487 176.117 -0.055 0.000 1.009 174 I CA -0.500 60.770 61.300 -0.049 0.000 1.305 174 I CB 0.912 38.890 38.000 -0.037 0.000 1.430 174 I HN 0.380 nan 8.210 nan 0.000 0.546 175 N N 1.436 120.102 118.700 -0.057 0.000 2.871 175 N HA 0.024 4.747 4.740 -0.028 0.000 0.204 175 N C 0.276 175.811 175.510 0.042 0.000 1.233 175 N CA 0.024 53.051 53.050 -0.038 0.000 1.124 175 N CB 1.034 39.438 38.487 -0.139 0.000 1.414 175 N HN 0.596 nan 8.380 nan 0.000 0.511 176 S N 0.054 115.829 115.700 0.124 0.000 2.638 176 S HA 0.656 5.109 4.470 -0.028 0.000 0.298 176 S C -0.532 174.151 174.600 0.138 0.000 1.111 176 S CA -0.728 57.554 58.200 0.136 0.000 1.027 176 S CB 0.687 63.978 63.200 0.151 0.000 1.064 176 S HN 0.257 nan 8.310 nan 0.000 0.525 177 I N 2.001 122.641 120.570 0.117 0.000 2.689 177 I HA 0.508 4.662 4.170 -0.028 0.000 0.299 177 I C -0.907 175.280 176.117 0.117 0.000 1.059 177 I CA -0.682 60.688 61.300 0.117 0.000 1.055 177 I CB 2.303 40.377 38.000 0.123 0.000 1.243 177 I HN 0.659 nan 8.210 nan 0.000 0.425 178 E N 5.375 125.637 120.200 0.104 0.000 2.314 178 E HA 0.729 5.062 4.350 -0.028 0.000 0.272 178 E C -1.391 175.263 176.600 0.090 0.000 0.884 178 E CA -0.461 55.993 56.400 0.090 0.000 0.753 178 E CB 3.298 33.031 29.700 0.055 0.000 1.213 178 E HN 0.364 nan 8.360 nan 0.000 0.432 179 I N 0.554 121.180 120.570 0.093 0.000 2.894 179 I HA 0.559 4.712 4.170 -0.028 0.000 0.302 179 I C -0.826 175.281 176.117 -0.017 0.000 1.188 179 I CA -0.776 60.561 61.300 0.061 0.000 1.014 179 I CB 2.452 40.536 38.000 0.139 0.000 1.242 179 I HN 0.291 nan 8.210 nan 0.000 0.430 180 S N 1.298 116.918 115.700 -0.134 0.000 2.546 180 S HA 0.882 5.335 4.470 -0.028 0.000 0.272 180 S C -0.642 173.630 174.600 -0.546 0.000 1.140 180 S CA -0.505 57.526 58.200 -0.281 0.000 0.920 180 S CB 2.052 65.152 63.200 -0.168 0.000 1.083 180 S HN 0.954 nan 8.310 nan 0.000 0.476 181 G N 1.915 110.145 108.800 -0.950 0.000 2.708 181 G HA2 0.666 4.609 3.960 -0.028 0.000 0.289 181 G HA3 0.666 4.609 3.960 -0.028 0.000 0.289 181 G C -1.828 172.641 174.900 -0.719 0.000 1.416 181 G CA -0.648 43.682 45.100 -1.284 0.000 0.829 181 G HN 0.585 nan 8.290 nan 0.000 0.480 182 N N -1.731 116.723 118.700 -0.411 0.000 2.397 182 N HA 0.491 5.214 4.740 -0.028 0.000 0.291 182 N C 0.951 176.350 175.510 -0.186 0.000 1.065 182 N CA 0.153 53.087 53.050 -0.194 0.000 0.884 182 N CB 2.081 40.428 38.487 -0.233 0.000 1.551 182 N HN 0.593 nan 8.380 nan 0.000 0.487 183 G N 0.919 109.669 108.800 -0.083 0.000 2.448 183 G HA2 0.218 4.161 3.960 -0.028 0.000 0.218 183 G HA3 0.218 4.161 3.960 -0.028 0.000 0.218 183 G C 1.047 175.562 174.900 -0.641 0.000 1.135 183 G CA 0.860 45.828 45.100 -0.220 0.000 0.784 183 G HN 1.005 nan 8.290 nan 0.000 0.543 184 G N -0.268 108.287 108.800 -0.409 0.000 3.206 184 G HA2 -0.277 3.666 3.960 -0.028 0.000 0.217 184 G HA3 -0.277 3.666 3.960 -0.028 0.000 0.217 184 G C 1.111 175.886 174.900 -0.209 0.000 1.350 184 G CA 0.611 45.527 45.100 -0.307 0.000 0.836 184 G HN 0.629 nan 8.290 nan 0.000 0.548 185 W N 0.468 121.703 121.300 -0.109 0.000 3.223 185 W HA 0.672 5.314 4.660 -0.029 0.000 0.389 185 W C 0.286 176.575 176.519 -0.382 0.000 1.118 185 W CA -0.536 56.671 57.345 -0.230 0.000 1.902 185 W CB -0.703 28.592 29.460 -0.274 0.000 1.094 185 W HN 0.382 nan 8.180 nan 0.000 0.666 186 Y N 0.955 121.344 120.300 0.149 0.000 2.720 186 Y HA 0.413 4.946 4.550 -0.029 0.000 0.277 186 Y C 1.695 177.639 175.900 0.074 0.000 1.144 186 Y CA -0.373 57.803 58.100 0.127 0.000 1.221 186 Y CB 0.072 38.539 38.460 0.012 0.000 1.163 186 Y HN -0.148 nan 8.280 nan 0.000 0.537 187 G N -0.848 108.054 108.800 0.170 0.000 2.514 187 G HA2 -0.064 3.879 3.960 -0.028 0.000 0.245 187 G HA3 -0.064 3.879 3.960 -0.028 0.000 0.245 187 G C -0.144 174.824 174.900 0.113 0.000 1.488 187 G CA -0.123 45.075 45.100 0.164 0.000 1.063 187 G HN 0.361 nan 8.290 nan 0.000 0.557 188 Y N -0.003 120.395 120.300 0.163 0.000 2.485 188 Y HA 0.322 4.855 4.550 -0.028 0.000 0.260 188 Y C 0.606 176.656 175.900 0.249 0.000 1.173 188 Y CA 0.140 58.355 58.100 0.192 0.000 1.252 188 Y CB 0.562 39.142 38.460 0.201 0.000 1.123 188 Y HN 0.321 nan 8.280 nan 0.000 0.524 189 E N 0.261 120.648 120.200 0.313 0.000 2.331 189 E HA 0.452 4.785 4.350 -0.028 0.000 0.275 189 E C -1.030 175.693 176.600 0.206 0.000 0.895 189 E CA -1.018 55.540 56.400 0.263 0.000 0.753 189 E CB 2.634 32.471 29.700 0.228 0.000 1.216 189 E HN -0.013 nan 8.360 nan 0.000 0.434 190 R N 2.765 123.359 120.500 0.157 0.000 2.673 190 R HA 0.518 4.841 4.340 -0.028 0.000 0.281 190 R C -2.941 173.394 176.300 0.057 0.000 0.991 190 R CA -1.964 54.200 56.100 0.106 0.000 0.896 190 R CB 1.810 32.070 30.300 -0.066 0.000 1.201 190 R HN 0.240 nan 8.270 nan 0.000 0.457 191 P HA 0.186 nan 4.420 nan 0.000 0.284 191 P C 0.582 177.864 177.300 -0.029 0.000 1.258 191 P CA -0.748 62.362 63.100 0.016 0.000 0.824 191 P CB 0.818 32.529 31.700 0.019 0.000 1.038 192 M N 1.639 121.229 119.600 -0.017 0.000 2.151 192 M HA -0.221 4.243 4.480 -0.028 0.000 0.256 192 M C 1.775 178.049 176.300 -0.043 0.000 1.072 192 M CA 2.288 57.571 55.300 -0.029 0.000 1.090 192 M CB -1.372 31.220 32.600 -0.013 0.000 1.294 192 M HN 0.384 nan 8.290 nan 0.000 0.415 193 R N -0.360 120.115 120.500 -0.041 0.000 2.096 193 R HA -0.007 4.316 4.340 -0.028 0.000 0.235 193 R C 0.739 176.997 176.300 -0.069 0.000 1.127 193 R CA 0.483 56.554 56.100 -0.048 0.000 0.968 193 R CB -0.577 29.699 30.300 -0.041 0.000 0.861 193 R HN 0.278 nan 8.270 nan 0.000 0.440 194 S N 2.197 117.836 115.700 -0.101 0.000 2.702 194 S HA 0.003 4.456 4.470 -0.028 0.000 0.314 194 S C -2.231 172.359 174.600 -0.018 0.000 1.244 194 S CA -0.578 57.544 58.200 -0.129 0.000 1.058 194 S CB 0.332 63.475 63.200 -0.095 0.000 0.783 194 S HN 0.005 nan 8.310 nan 0.000 0.503 195 P HA 0.102 nan 4.420 nan 0.000 0.267 195 P C 0.440 177.849 177.300 0.182 0.000 1.209 195 P CA -0.183 62.978 63.100 0.102 0.000 0.763 195 P CB 0.523 32.333 31.700 0.183 0.000 0.816 196 E N 3.085 123.409 120.200 0.207 0.000 2.130 196 E HA -0.291 4.042 4.350 -0.028 0.000 0.196 196 E C 1.642 178.427 176.600 0.308 0.000 0.998 196 E CA 1.801 58.329 56.400 0.214 0.000 0.806 196 E CB -1.500 28.267 29.700 0.112 0.000 0.738 196 E HN 0.696 nan 8.360 nan 0.000 0.459 197 Y N 0.333 120.699 120.300 0.109 0.000 2.333 197 Y HA -0.083 4.451 4.550 -0.028 0.000 0.290 197 Y C 1.737 177.663 175.900 0.045 0.000 1.144 197 Y CA 0.446 58.582 58.100 0.060 0.000 1.228 197 Y CB -0.327 38.131 38.460 -0.003 0.000 0.985 197 Y HN -0.056 nan 8.280 nan 0.000 0.542 198 L N 0.317 121.003 121.223 -0.894 0.000 2.043 198 L HA -0.236 4.087 4.340 -0.028 0.000 0.212 198 L C 1.723 178.367 176.870 -0.377 0.000 1.075 198 L CA 1.609 55.924 54.840 -0.876 0.000 0.752 198 L CB -1.540 39.751 42.059 -1.280 0.000 0.891 198 L HN 0.456 nan 8.230 nan 0.000 0.432 199 Y N -1.866 118.439 120.300 0.007 0.000 2.462 199 Y HA 0.193 4.726 4.550 -0.028 0.000 0.261 199 Y C 0.733 176.685 175.900 0.087 0.000 1.146 199 Y CA -1.424 56.758 58.100 0.137 0.000 1.283 199 Y CB -0.501 38.012 38.460 0.089 0.000 1.090 199 Y HN 0.145 nan 8.280 nan 0.000 0.526 200 D N 1.386 121.908 120.400 0.203 0.000 2.325 200 D HA 0.005 4.629 4.640 -0.028 0.000 0.251 200 D C 1.355 177.710 176.300 0.091 0.000 1.196 200 D CA -0.076 54.008 54.000 0.141 0.000 0.866 200 D CB 0.541 41.426 40.800 0.142 0.000 1.101 200 D HN 0.290 nan 8.370 nan 0.000 0.476 201 I N 3.185 123.794 120.570 0.064 0.000 2.109 201 I HA -0.394 3.759 4.170 -0.028 0.000 0.233 201 I C 1.625 177.735 176.117 -0.012 0.000 1.005 201 I CA 1.734 63.046 61.300 0.019 0.000 1.294 201 I CB 0.035 38.039 38.000 0.006 0.000 1.005 201 I HN 0.569 nan 8.210 nan 0.000 0.392 202 E N 0.564 120.756 120.200 -0.013 0.000 2.284 202 E HA -0.261 4.072 4.350 -0.028 0.000 0.200 202 E C 2.052 178.640 176.600 -0.021 0.000 1.008 202 E CA 1.586 57.967 56.400 -0.032 0.000 0.829 202 E CB -0.099 29.590 29.700 -0.017 0.000 0.744 202 E HN 0.746 nan 8.360 nan 0.000 0.491 203 S N -0.803 114.912 115.700 0.025 0.000 2.393 203 S HA -0.262 4.191 4.470 -0.028 0.000 0.235 203 S C 1.928 176.542 174.600 0.023 0.000 1.061 203 S CA 1.172 59.417 58.200 0.075 0.000 1.129 203 S CB -0.977 62.315 63.200 0.153 0.000 1.011 203 S HN 0.529 nan 8.310 nan 0.000 0.436 204 G N -0.375 108.413 108.800 -0.021 0.000 2.131 204 G HA2 -0.096 3.847 3.960 -0.028 0.000 0.201 204 G HA3 -0.096 3.847 3.960 -0.028 0.000 0.201 204 G C -0.178 174.699 174.900 -0.039 0.000 1.000 204 G CA -0.221 44.840 45.100 -0.066 0.000 0.680 204 G HN 1.205 nan 8.290 nan 0.000 0.514 205 V N 1.307 121.222 119.914 0.003 0.000 2.398 205 V HA 0.697 4.800 4.120 -0.028 0.000 0.282 205 V C -0.133 175.979 176.094 0.030 0.000 1.014 205 V CA -0.260 62.053 62.300 0.021 0.000 0.838 205 V CB 1.047 32.896 31.823 0.044 0.000 1.018 205 V HN 0.841 nan 8.190 nan 0.000 0.432 206 N N 3.227 121.936 118.700 0.014 0.000 3.277 206 N HA 0.483 5.206 4.740 -0.028 0.000 0.278 206 N C 0.258 175.670 175.510 -0.164 0.000 1.544 206 N CA -0.919 52.043 53.050 -0.146 0.000 0.869 206 N CB 0.650 39.020 38.487 -0.194 0.000 1.584 206 N HN 0.065 nan 8.380 nan 0.000 0.564 207 L N 0.249 121.188 121.223 -0.474 0.000 2.012 207 L HA -0.192 4.131 4.340 -0.028 0.000 0.236 207 L C 1.815 178.515 176.870 -0.284 0.000 1.099 207 L CA 1.878 56.488 54.840 -0.384 0.000 0.821 207 L CB -1.461 40.307 42.059 -0.486 0.000 0.918 207 L HN 0.763 nan 8.230 nan 0.000 0.445 208 I N -0.745 119.649 120.570 -0.292 0.000 2.039 208 I HA -0.365 3.788 4.170 -0.028 0.000 0.233 208 I C 2.783 178.938 176.117 0.063 0.000 1.040 208 I CA 2.015 63.185 61.300 -0.217 0.000 1.308 208 I CB -1.071 36.770 38.000 -0.265 0.000 1.035 208 I HN 0.527 nan 8.210 nan 0.000 0.392 209 S N 0.758 116.530 115.700 0.119 0.000 2.393 209 S HA -0.363 4.090 4.470 -0.028 0.000 0.235 209 S C 1.963 176.740 174.600 0.294 0.000 1.061 209 S CA 2.260 60.559 58.200 0.164 0.000 1.129 209 S CB -0.938 62.298 63.200 0.060 0.000 1.011 209 S HN 0.637 nan 8.310 nan 0.000 0.436 210 N N 0.516 119.368 118.700 0.254 0.000 2.358 210 N HA 0.042 4.766 4.740 -0.028 0.000 0.209 210 N C 1.941 177.777 175.510 0.545 0.000 1.033 210 N CA 1.276 54.615 53.050 0.481 0.000 1.021 210 N CB -0.443 38.262 38.487 0.363 0.000 1.244 210 N HN 0.476 nan 8.380 nan 0.000 0.523 211 S N 1.019 116.915 115.700 0.327 0.000 2.401 211 S HA -0.204 4.250 4.470 -0.028 0.000 0.236 211 S C 1.815 176.486 174.600 0.119 0.000 1.058 211 S CA 1.806 60.139 58.200 0.223 0.000 1.151 211 S CB -0.871 62.360 63.200 0.052 0.000 1.049 211 S HN 0.491 nan 8.310 nan 0.000 0.432 212 F N 2.446 122.110 119.950 -0.477 0.000 2.146 212 F HA 0.064 4.575 4.527 -0.028 0.000 0.298 212 F C 2.363 178.026 175.800 -0.229 0.000 1.096 212 F CA 1.180 58.775 58.000 -0.675 0.000 1.275 212 F CB -1.163 37.255 39.000 -0.969 0.000 1.008 212 F HN 0.205 nan 8.300 nan 0.000 0.480 213 G N -0.220 108.515 108.800 -0.108 0.000 2.469 213 G HA2 -0.301 3.642 3.960 -0.028 0.000 0.219 213 G HA3 -0.301 3.642 3.960 -0.028 0.000 0.219 213 G C 1.746 176.382 174.900 -0.440 0.000 1.150 213 G CA 1.194 46.158 45.100 -0.227 0.000 0.763 213 G HN 0.456 nan 8.290 nan 0.000 0.561 214 H N 0.726 119.650 119.070 -0.244 0.000 2.267 214 H HA -0.099 4.440 4.556 -0.027 0.000 0.297 214 H C 2.963 178.169 175.328 -0.204 0.000 1.080 214 H CA 2.001 57.900 56.048 -0.249 0.000 1.278 214 H CB -0.617 29.171 29.762 0.044 0.000 1.365 214 H HN 0.320 nan 8.280 nan 0.000 0.489 215 T N 1.924 116.493 114.554 0.025 0.000 2.529 215 T HA -0.198 4.136 4.350 -0.028 0.000 0.261 215 T C 2.129 176.741 174.700 -0.146 0.000 1.110 215 T CA 1.478 63.581 62.100 0.005 0.000 1.192 215 T CB -0.776 68.206 68.868 0.190 0.000 0.864 215 T HN 0.135 nan 8.240 nan 0.000 0.407 216 I N 2.374 122.673 120.570 -0.452 0.000 2.113 216 I HA -0.297 3.856 4.170 -0.028 0.000 0.242 216 I C 2.176 178.176 176.117 -0.196 0.000 1.057 216 I CA 2.055 63.087 61.300 -0.447 0.000 1.314 216 I CB -0.854 36.489 38.000 -1.096 0.000 1.022 216 I HN 0.409 nan 8.210 nan 0.000 0.408 217 D N -0.845 119.401 120.400 -0.256 0.000 2.149 217 D HA -0.229 4.395 4.640 -0.028 0.000 0.194 217 D C 2.247 178.531 176.300 -0.027 0.000 1.001 217 D CA 1.869 55.784 54.000 -0.143 0.000 0.849 217 D CB -0.339 40.288 40.800 -0.288 0.000 0.939 217 D HN 0.255 nan 8.370 nan 0.000 0.449 218 V N -0.121 119.778 119.914 -0.025 0.000 2.490 218 V HA -0.151 3.952 4.120 -0.028 0.000 0.250 218 V C 2.273 178.430 176.094 0.105 0.000 1.061 218 V CA 1.709 64.060 62.300 0.085 0.000 1.064 218 V CB -0.328 31.542 31.823 0.078 0.000 0.670 218 V HN 0.427 nan 8.190 nan 0.000 0.461 219 L N -0.814 120.431 121.223 0.037 0.000 2.209 219 L HA -0.078 4.245 4.340 -0.028 0.000 0.207 219 L C 2.410 179.242 176.870 -0.064 0.000 1.094 219 L CA 1.507 56.351 54.840 0.006 0.000 0.790 219 L CB -0.330 41.754 42.059 0.041 0.000 0.932 219 L HN 0.330 nan 8.230 nan 0.000 0.447 220 Q N -1.173 118.605 119.800 -0.036 0.000 2.046 220 Q HA -0.241 4.083 4.340 -0.028 0.000 0.200 220 Q C 2.110 178.002 176.000 -0.181 0.000 0.975 220 Q CA 1.899 57.618 55.803 -0.139 0.000 0.836 220 Q CB -0.530 28.235 28.738 0.045 0.000 0.896 220 Q HN 0.524 nan 8.270 nan 0.000 0.428 221 Y N 1.405 121.626 120.300 -0.131 0.000 2.114 221 Y HA -0.273 4.260 4.550 -0.027 0.000 0.282 221 Y C 1.958 177.723 175.900 -0.225 0.000 1.165 221 Y CA 1.391 59.417 58.100 -0.123 0.000 1.148 221 Y CB -0.318 38.097 38.460 -0.074 0.000 0.972 221 Y HN 0.022 nan 8.280 nan 0.000 0.504 222 I N -0.674 119.762 120.570 -0.223 0.000 2.202 222 I HA -0.318 3.835 4.170 -0.028 0.000 0.242 222 I C 2.444 178.346 176.117 -0.358 0.000 1.091 222 I CA 2.042 63.157 61.300 -0.308 0.000 1.368 222 I CB -0.610 37.318 38.000 -0.120 0.000 1.058 222 I HN 0.335 nan 8.210 nan 0.000 0.410 223 T N -1.564 112.796 114.554 -0.322 0.000 2.951 223 T HA 0.056 4.389 4.350 -0.028 0.000 0.268 223 T C 1.633 176.031 174.700 -0.503 0.000 1.073 223 T CA 0.551 62.455 62.100 -0.326 0.000 1.134 223 T CB -0.633 68.040 68.868 -0.324 0.000 0.884 223 T HN 0.527 nan 8.240 nan 0.000 0.479 224 G N 0.927 109.277 108.800 -0.751 0.000 2.272 224 G HA2 -0.145 3.798 3.960 -0.028 0.000 0.280 224 G HA3 -0.145 3.798 3.960 -0.028 0.000 0.280 224 G C -0.002 173.962 174.900 -1.560 0.000 1.067 224 G CA 0.398 44.730 45.100 -1.281 0.000 0.902 224 G HN 1.151 nan 8.290 nan 0.000 0.500 225 S N -1.397 113.546 115.700 -1.262 0.000 2.546 225 S HA 0.801 5.255 4.470 -0.028 0.000 0.274 225 S C -0.267 174.036 174.600 -0.494 0.000 1.121 225 S CA -0.744 57.011 58.200 -0.742 0.000 0.887 225 S CB 1.560 64.512 63.200 -0.414 0.000 1.094 225 S HN 0.385 nan 8.310 nan 0.000 0.474 226 Y N 1.240 121.506 120.300 -0.057 0.000 2.518 226 Y HA 0.549 5.082 4.550 -0.029 0.000 0.332 226 Y C 0.228 176.026 175.900 -0.169 0.000 1.276 226 Y CA -0.955 57.163 58.100 0.030 0.000 1.418 226 Y CB 0.699 39.285 38.460 0.209 0.000 1.527 226 Y HN 0.627 nan 8.280 nan 0.000 0.549 227 F N 0.460 120.604 119.950 0.324 0.000 2.380 227 F HA 0.089 4.599 4.527 -0.029 0.000 0.325 227 F C 1.165 177.054 175.800 0.148 0.000 1.136 227 F CA 0.302 58.422 58.000 0.200 0.000 1.171 227 F CB 1.020 40.142 39.000 0.204 0.000 1.230 227 F HN 0.496 nan 8.300 nan 0.000 0.554 228 Q N 1.726 121.748 119.800 0.370 0.000 2.527 228 Q HA 0.155 4.478 4.340 -0.028 0.000 0.194 228 Q C -0.516 175.602 176.000 0.197 0.000 0.963 228 Q CA 0.028 55.961 55.803 0.217 0.000 0.861 228 Q CB 0.407 29.235 28.738 0.150 0.000 1.051 228 Q HN 0.676 nan 8.270 nan 0.000 0.605 229 K N 0.072 120.578 120.400 0.177 0.000 2.352 229 K HA 0.672 4.975 4.320 -0.028 0.000 0.240 229 K C -0.673 175.932 176.600 0.007 0.000 1.017 229 K CA -0.934 55.402 56.287 0.081 0.000 0.851 229 K CB 2.360 34.887 32.500 0.045 0.000 1.261 229 K HN 0.373 nan 8.250 nan 0.000 0.451 230 I N -2.877 117.633 120.570 -0.100 0.000 3.021 230 I HA 0.522 4.675 4.170 -0.028 0.000 0.305 230 I C -2.150 173.813 176.117 -0.257 0.000 1.434 230 I CA -0.735 60.379 61.300 -0.309 0.000 0.969 230 I CB 2.313 40.072 38.000 -0.403 0.000 1.328 230 I HN 0.823 nan 8.210 nan 0.000 0.486 231 N N 1.950 120.418 118.700 -0.387 0.000 2.235 231 N HA 0.898 5.621 4.740 -0.028 0.000 0.293 231 N C -1.639 173.750 175.510 -0.202 0.000 1.083 231 N CA -0.141 52.776 53.050 -0.223 0.000 0.801 231 N CB 2.570 40.956 38.487 -0.168 0.000 1.559 231 N HN 1.173 nan 8.380 nan 0.000 0.472 232 A N 2.358 125.128 122.820 -0.084 0.000 2.515 232 A HA 0.793 5.096 4.320 -0.028 0.000 0.298 232 A C -1.344 176.203 177.584 -0.062 0.000 1.059 232 A CA -0.577 51.435 52.037 -0.043 0.000 0.698 232 A CB 1.303 20.300 19.000 -0.006 0.000 1.289 232 A HN 0.631 nan 8.150 nan 0.000 0.404 233 M N 2.618 122.180 119.600 -0.063 0.000 2.165 233 M HA 0.412 4.875 4.480 -0.028 0.000 0.283 233 M C -1.414 174.851 176.300 -0.059 0.000 0.978 233 M CA 0.140 55.409 55.300 -0.052 0.000 0.948 233 M CB 1.695 34.276 32.600 -0.032 0.000 1.599 233 M HN 0.562 nan 8.290 nan 0.000 0.450 234 I N 1.767 122.298 120.570 -0.066 0.000 2.339 234 I HA 0.373 4.526 4.170 -0.028 0.000 0.290 234 I C 0.063 176.168 176.117 -0.020 0.000 0.994 234 I CA -0.387 60.875 61.300 -0.062 0.000 1.191 234 I CB 1.809 39.741 38.000 -0.115 0.000 1.343 234 I HN 0.574 nan 8.210 nan 0.000 0.458 235 S N 4.654 120.353 115.700 -0.001 0.000 2.616 235 S HA 0.377 4.830 4.470 -0.028 0.000 0.277 235 S C -0.094 174.509 174.600 0.004 0.000 1.234 235 S CA -0.550 57.651 58.200 0.001 0.000 1.028 235 S CB 0.866 64.065 63.200 -0.002 0.000 0.988 235 S HN 0.608 nan 8.310 nan 0.000 0.522 236 N N 1.485 120.185 118.700 -0.000 0.000 2.726 236 N HA 0.295 5.018 4.740 -0.028 0.000 0.253 236 N C -0.686 174.819 175.510 -0.007 0.000 1.530 236 N CA -0.220 52.829 53.050 -0.002 0.000 0.772 236 N CB 0.476 38.965 38.487 0.002 0.000 1.220 236 N HN 0.334 nan 8.380 nan 0.000 0.508 237 N N 0.269 118.962 118.700 -0.012 0.000 2.236 237 N HA 0.222 4.945 4.740 -0.028 0.000 0.196 237 N C -0.494 174.989 175.510 -0.046 0.000 1.114 237 N CA 0.397 53.441 53.050 -0.009 0.000 0.859 237 N CB 1.107 39.602 38.487 0.014 0.000 0.982 237 N HN 0.390 nan 8.380 nan 0.000 0.493 238 I N 1.736 122.238 120.570 -0.114 0.000 2.405 238 I HA 0.271 4.424 4.170 -0.028 0.000 0.280 238 I C -1.910 174.139 176.117 -0.112 0.000 1.027 238 I CA -1.504 59.649 61.300 -0.246 0.000 1.161 238 I CB 2.599 40.311 38.000 -0.479 0.000 1.300 238 I HN -0.208 nan 8.210 nan 0.000 0.463 239 P HA 0.167 nan 4.420 nan 0.000 0.282 239 P C 0.183 177.453 177.300 -0.050 0.000 1.327 239 P CA 0.122 63.198 63.100 -0.040 0.000 0.949 239 P CB 1.027 32.712 31.700 -0.025 0.000 1.445 240 T N 0.115 114.617 114.554 -0.087 0.000 3.395 240 T HA 0.323 4.656 4.350 -0.028 0.000 0.330 240 T C -1.272 173.323 174.700 -0.175 0.000 1.076 240 T CA -0.375 61.655 62.100 -0.117 0.000 1.070 240 T CB 1.029 69.828 68.868 -0.116 0.000 1.119 240 T HN -0.106 nan 8.240 nan 0.000 0.462 241 Q N 2.202 121.901 119.800 -0.167 0.000 2.333 241 Q HA 0.662 4.985 4.340 -0.028 0.000 0.266 241 Q C -0.848 175.012 176.000 -0.234 0.000 1.053 241 Q CA -1.029 54.679 55.803 -0.158 0.000 0.890 241 Q CB 1.678 30.404 28.738 -0.021 0.000 1.337 241 Q HN 0.545 nan 8.270 nan 0.000 0.474 242 F N 0.864 120.850 119.950 0.060 0.000 2.427 242 F HA 0.231 4.741 4.527 -0.028 0.000 0.352 242 F C -0.081 175.727 175.800 0.012 0.000 1.100 242 F CA -0.512 57.515 58.000 0.046 0.000 1.191 242 F CB 0.573 39.620 39.000 0.079 0.000 1.128 242 F HN 0.232 nan 8.300 nan 0.000 0.533 243 L N 4.492 125.849 121.223 0.223 0.000 2.326 243 L HA 0.282 4.605 4.340 -0.028 0.000 0.278 243 L C -0.874 176.060 176.870 0.107 0.000 1.092 243 L CA -0.564 54.338 54.840 0.104 0.000 0.810 243 L CB 0.795 42.881 42.059 0.045 0.000 1.153 243 L HN 0.370 nan 8.230 nan 0.000 0.439 244 L N 3.592 124.855 121.223 0.067 0.000 2.296 244 L HA 0.303 4.626 4.340 -0.028 0.000 0.286 244 L C -0.277 176.611 176.870 0.029 0.000 1.023 244 L CA -0.791 54.080 54.840 0.052 0.000 0.812 244 L CB 1.265 43.358 42.059 0.058 0.000 1.223 244 L HN 0.527 nan 8.230 nan 0.000 0.421 245 D N 2.621 123.034 120.400 0.023 0.000 2.424 245 D HA -0.030 4.593 4.640 -0.028 0.000 0.244 245 D C 0.825 177.134 176.300 0.014 0.000 1.134 245 D CA -0.033 53.976 54.000 0.015 0.000 0.881 245 D CB 0.773 41.580 40.800 0.011 0.000 1.191 245 D HN 0.660 nan 8.370 nan 0.000 0.445 246 E N 2.215 122.421 120.200 0.010 0.000 2.348 246 E HA -0.430 3.903 4.350 -0.028 0.000 0.234 246 E C 1.902 178.510 176.600 0.015 0.000 1.110 246 E CA 2.572 58.977 56.400 0.010 0.000 0.987 246 E CB -0.782 28.922 29.700 0.006 0.000 0.834 246 E HN 0.821 nan 8.360 nan 0.000 0.468 247 N N -0.211 118.497 118.700 0.013 0.000 2.459 247 N HA 0.051 4.774 4.740 -0.028 0.000 0.181 247 N C 1.698 177.220 175.510 0.020 0.000 1.046 247 N CA 1.474 54.533 53.050 0.015 0.000 0.904 247 N CB -0.232 38.261 38.487 0.011 0.000 0.964 247 N HN 0.400 nan 8.380 nan 0.000 0.444 248 G N -1.399 107.414 108.800 0.022 0.000 2.192 248 G HA2 -0.159 3.784 3.960 -0.028 0.000 0.193 248 G HA3 -0.159 3.784 3.960 -0.028 0.000 0.193 248 G C 0.037 174.947 174.900 0.016 0.000 0.999 248 G CA 0.227 45.344 45.100 0.028 0.000 0.659 248 G HN 0.669 nan 8.290 nan 0.000 0.503 249 K N 1.015 121.419 120.400 0.008 0.000 2.412 249 K HA 0.396 4.700 4.320 -0.028 0.000 0.281 249 K C 0.873 177.469 176.600 -0.007 0.000 1.027 249 K CA -0.347 55.936 56.287 -0.006 0.000 0.989 249 K CB 0.398 32.895 32.500 -0.006 0.000 0.935 249 K HN 0.315 nan 8.250 nan 0.000 0.475 250 R N 0.852 121.332 120.500 -0.033 0.000 2.649 250 R HA 0.242 4.565 4.340 -0.028 0.000 0.270 250 R C -0.549 175.736 176.300 -0.026 0.000 1.105 250 R CA 0.195 56.271 56.100 -0.041 0.000 1.193 250 R CB 1.046 31.244 30.300 -0.171 0.000 1.120 250 R HN 0.564 nan 8.270 nan 0.000 0.561 251 T N 0.953 115.524 114.554 0.029 0.000 2.993 251 T HA 0.169 4.502 4.350 -0.028 0.000 0.312 251 T C -0.036 174.756 174.700 0.153 0.000 1.115 251 T CA -0.964 61.170 62.100 0.057 0.000 1.027 251 T CB 1.758 70.662 68.868 0.060 0.000 1.116 251 T HN 0.506 nan 8.240 nan 0.000 0.464 252 K N 0.397 120.870 120.400 0.121 0.000 2.588 252 K HA -0.164 4.139 4.320 -0.028 0.000 0.197 252 K C 0.510 177.216 176.600 0.178 0.000 1.047 252 K CA 1.148 57.538 56.287 0.173 0.000 0.927 252 K CB 0.025 32.580 32.500 0.092 0.000 0.770 252 K HN 0.489 nan 8.250 nan 0.000 0.497 253 E N 0.563 120.853 120.200 0.150 0.000 2.266 253 E HA 0.168 4.501 4.350 -0.028 0.000 0.277 253 E C -0.618 176.015 176.600 0.054 0.000 1.018 253 E CA -0.127 56.323 56.400 0.082 0.000 0.840 253 E CB 1.526 31.254 29.700 0.046 0.000 1.082 253 E HN -0.032 nan 8.360 nan 0.000 0.395 254 T N 2.648 117.183 114.554 -0.032 0.000 2.889 254 T HA 0.612 4.945 4.350 -0.028 0.000 0.315 254 T C -1.677 172.956 174.700 -0.112 0.000 1.291 254 T CA -0.626 61.403 62.100 -0.118 0.000 1.028 254 T CB 0.681 69.392 68.868 -0.260 0.000 1.235 254 T HN 0.428 nan 8.240 nan 0.000 0.491 255 I N 2.164 122.655 120.570 -0.133 0.000 2.686 255 I HA 0.578 4.731 4.170 -0.028 0.000 0.295 255 I C 0.005 176.056 176.117 -0.109 0.000 1.114 255 I CA -0.464 60.768 61.300 -0.113 0.000 1.038 255 I CB 2.372 40.296 38.000 -0.126 0.000 1.238 255 I HN 0.703 nan 8.210 nan 0.000 0.420 256 S N 5.420 121.075 115.700 -0.075 0.000 2.563 256 S HA 0.159 4.612 4.470 -0.028 0.000 0.284 256 S C -0.545 174.048 174.600 -0.011 0.000 1.331 256 S CA -0.123 58.051 58.200 -0.043 0.000 1.047 256 S CB 0.296 63.483 63.200 -0.022 0.000 0.859 256 S HN 0.542 nan 8.310 nan 0.000 0.514 257 K N 0.536 120.950 120.400 0.023 0.000 2.427 257 K HA 0.519 4.822 4.320 -0.028 0.000 0.252 257 K C 0.011 176.664 176.600 0.088 0.000 0.931 257 K CA -0.765 55.582 56.287 0.101 0.000 0.793 257 K CB 1.474 34.083 32.500 0.182 0.000 1.211 257 K HN 0.420 nan 8.250 nan 0.000 0.426 258 T N 0.583 115.203 114.554 0.110 0.000 2.988 258 T HA 0.050 4.383 4.350 -0.028 0.000 0.240 258 T C 0.761 175.497 174.700 0.059 0.000 1.014 258 T CA 0.085 62.225 62.100 0.068 0.000 1.155 258 T CB -0.217 68.685 68.868 0.057 0.000 0.872 258 T HN 0.686 nan 8.240 nan 0.000 0.440 259 C N 4.911 124.261 119.300 0.084 0.000 2.550 259 C HA 0.154 4.597 4.460 -0.028 0.000 0.406 259 C C -1.777 173.191 174.990 -0.036 0.000 1.366 259 C CA -1.183 57.832 59.018 -0.005 0.000 1.712 259 C CB -0.285 27.457 27.740 0.003 0.000 2.613 259 C HN 0.405 nan 8.230 nan 0.000 0.608 260 P HA 0.187 nan 4.420 nan 0.000 0.279 260 P C -0.349 176.881 177.300 -0.117 0.000 1.239 260 P CA 0.039 63.087 63.100 -0.086 0.000 0.789 260 P CB 0.750 32.409 31.700 -0.070 0.000 0.933 261 D N -0.125 120.267 120.400 -0.013 0.000 2.347 261 D HA -0.020 4.604 4.640 -0.028 0.000 0.213 261 D C 0.305 176.662 176.300 0.096 0.000 0.985 261 D CA 0.649 54.675 54.000 0.044 0.000 0.879 261 D CB -0.263 40.549 40.800 0.020 0.000 0.919 261 D HN 0.601 nan 8.370 nan 0.000 0.526 262 H N -1.452 117.587 119.070 -0.052 0.000 3.114 262 H HA 0.380 4.920 4.556 -0.028 0.000 0.325 262 H C -2.321 172.953 175.328 -0.089 0.000 1.206 262 H CA -1.238 54.786 56.048 -0.038 0.000 1.316 262 H CB 1.230 30.988 29.762 -0.007 0.000 1.981 262 H HN 0.042 nan 8.280 nan 0.000 0.527 263 L N 4.651 125.848 121.223 -0.042 0.000 2.438 263 L HA 0.605 4.928 4.340 -0.028 0.000 0.270 263 L C -2.108 174.765 176.870 0.006 0.000 0.972 263 L CA -0.475 54.334 54.840 -0.051 0.000 0.831 263 L CB 1.495 43.339 42.059 -0.358 0.000 1.273 263 L HN 0.546 nan 8.230 nan 0.000 0.405 264 L N 4.936 126.218 121.223 0.099 0.000 2.334 264 L HA 0.711 5.034 4.340 -0.028 0.000 0.275 264 L C -0.833 176.084 176.870 0.078 0.000 1.036 264 L CA -0.289 54.620 54.840 0.114 0.000 0.807 264 L CB 1.726 43.842 42.059 0.096 0.000 1.231 264 L HN 0.755 nan 8.230 nan 0.000 0.438 265 F N 2.028 121.918 119.950 -0.100 0.000 2.615 265 F HA 0.546 5.056 4.527 -0.028 0.000 0.312 265 F C -1.520 174.253 175.800 -0.045 0.000 1.119 265 F CA -0.278 57.649 58.000 -0.122 0.000 0.979 265 F CB 1.474 40.343 39.000 -0.219 0.000 1.266 265 F HN 0.589 nan 8.300 nan 0.000 0.444 266 Q N 4.408 123.730 119.800 -0.796 0.000 2.377 266 Q HA 0.862 5.185 4.340 -0.028 0.000 0.279 266 Q C -1.497 173.974 176.000 -0.882 0.000 1.049 266 Q CA -1.272 54.172 55.803 -0.599 0.000 0.825 266 Q CB 2.818 31.416 28.738 -0.234 0.000 1.401 266 Q HN 1.107 nan 8.270 nan 0.000 0.404 267 G N 1.094 109.563 108.800 -0.552 0.000 2.601 267 G HA2 0.520 4.463 3.960 -0.028 0.000 0.291 267 G HA3 0.520 4.463 3.960 -0.028 0.000 0.291 267 G C -1.656 173.334 174.900 0.150 0.000 1.456 267 G CA -0.839 44.016 45.100 -0.407 0.000 0.804 267 G HN 0.560 nan 8.290 nan 0.000 0.499 268 I N 1.418 122.136 120.570 0.247 0.000 2.339 268 I HA 0.311 4.465 4.170 -0.028 0.000 0.290 268 I C 0.300 176.619 176.117 0.336 0.000 0.994 268 I CA -0.670 60.788 61.300 0.262 0.000 1.191 268 I CB 1.606 39.679 38.000 0.121 0.000 1.343 268 I HN 0.219 nan 8.210 nan 0.000 0.458 269 L N 5.855 127.157 121.223 0.132 0.000 2.456 269 L HA 0.041 4.365 4.340 -0.028 0.000 0.272 269 L C 1.632 178.471 176.870 -0.053 0.000 1.189 269 L CA 0.454 55.176 54.840 -0.196 0.000 0.846 269 L CB 0.777 42.665 42.059 -0.286 0.000 1.111 269 L HN 0.744 nan 8.230 nan 0.000 0.475 270 E N 2.168 122.334 120.200 -0.057 0.000 2.023 270 E HA -0.208 4.125 4.350 -0.028 0.000 0.196 270 E C 0.301 176.894 176.600 -0.013 0.000 1.003 270 E CA 1.273 57.685 56.400 0.019 0.000 0.809 270 E CB 0.154 29.893 29.700 0.066 0.000 0.755 270 E HN 0.555 nan 8.360 nan 0.000 0.449 271 N N -0.389 118.272 118.700 -0.064 0.000 2.543 271 N HA 0.097 4.820 4.740 -0.028 0.000 0.289 271 N C 0.092 175.563 175.510 -0.065 0.000 1.223 271 N CA 0.981 53.988 53.050 -0.072 0.000 1.080 271 N CB 0.565 38.973 38.487 -0.133 0.000 1.450 271 N HN 0.403 nan 8.380 nan 0.000 0.501 272 G N 0.960 109.739 108.800 -0.034 0.000 2.428 272 G HA2 -0.238 3.705 3.960 -0.028 0.000 0.199 272 G HA3 -0.238 3.705 3.960 -0.028 0.000 0.199 272 G C 0.220 175.113 174.900 -0.011 0.000 1.005 272 G CA -0.130 44.953 45.100 -0.029 0.000 0.671 272 G HN 0.318 nan 8.290 nan 0.000 0.485 273 K N -1.126 119.271 120.400 -0.006 0.000 3.338 273 K HA -0.121 4.182 4.320 -0.028 0.000 0.292 273 K C 0.605 177.216 176.600 0.020 0.000 1.268 273 K CA 0.899 57.197 56.287 0.017 0.000 0.853 273 K CB -2.636 29.875 32.500 0.019 0.000 1.342 273 K HN 1.226 nan 8.250 nan 0.000 0.501 274 V N 1.942 121.856 119.914 -0.000 0.000 2.673 274 V HA 0.080 4.183 4.120 -0.028 0.000 0.303 274 V C -1.750 174.372 176.094 0.047 0.000 1.046 274 V CA -0.589 61.715 62.300 0.008 0.000 1.126 274 V CB 0.609 32.419 31.823 -0.021 0.000 0.934 274 V HN 0.044 nan 8.190 nan 0.000 0.487 275 P HA 0.450 nan 4.420 nan 0.000 0.286 275 P C -1.261 176.116 177.300 0.130 0.000 1.261 275 P CA -0.394 62.763 63.100 0.095 0.000 0.821 275 P CB 1.265 33.005 31.700 0.065 0.000 1.013 276 V N 1.244 121.262 119.914 0.174 0.000 2.483 276 V HA 0.478 4.582 4.120 -0.028 0.000 0.297 276 V C 0.059 176.243 176.094 0.151 0.000 1.027 276 V CA -0.617 61.811 62.300 0.212 0.000 0.855 276 V CB 1.517 33.571 31.823 0.386 0.000 0.995 276 V HN 0.611 nan 8.190 nan 0.000 0.424 277 S N 4.308 120.099 115.700 0.151 0.000 2.462 277 S HA 0.678 5.131 4.470 -0.028 0.000 0.294 277 S C -0.592 174.126 174.600 0.197 0.000 1.144 277 S CA -0.452 57.826 58.200 0.130 0.000 1.088 277 S CB 1.197 64.450 63.200 0.089 0.000 1.009 277 S HN 1.326 nan 8.310 nan 0.000 0.484 278 C N 4.243 123.685 119.300 0.236 0.000 2.705 278 C HA 0.735 5.178 4.460 -0.028 0.000 0.369 278 C C -0.582 174.535 174.990 0.212 0.000 1.069 278 C CA -0.344 58.839 59.018 0.275 0.000 1.260 278 C CB 0.291 28.320 27.740 0.480 0.000 1.764 278 C HN 0.959 nan 8.230 nan 0.000 0.469 279 S N 4.904 120.667 115.700 0.106 0.000 2.456 279 S HA 0.756 5.209 4.470 -0.028 0.000 0.316 279 S C -1.181 173.339 174.600 -0.133 0.000 1.089 279 S CA -0.244 57.988 58.200 0.054 0.000 1.101 279 S CB 0.537 63.807 63.200 0.117 0.000 0.995 279 S HN 0.697 nan 8.310 nan 0.000 0.468 280 F N 4.812 124.535 119.950 -0.379 0.000 2.347 280 F HA 0.437 4.947 4.527 -0.028 0.000 0.366 280 F C 0.675 176.110 175.800 -0.610 0.000 1.107 280 F CA -0.661 57.095 58.000 -0.406 0.000 1.058 280 F CB 1.061 39.835 39.000 -0.377 0.000 1.236 280 F HN 0.464 nan 8.300 nan 0.000 0.456 281 K N 2.120 122.357 120.400 -0.272 0.000 2.258 281 K HA 0.185 4.488 4.320 -0.028 0.000 0.264 281 K C 1.084 177.683 176.600 -0.002 0.000 1.007 281 K CA 0.373 56.580 56.287 -0.135 0.000 0.941 281 K CB 1.365 33.838 32.500 -0.046 0.000 0.966 281 K HN 0.842 nan 8.250 nan 0.000 0.480 282 G N 1.423 110.252 108.800 0.048 0.000 2.394 282 G HA2 0.023 3.966 3.960 -0.028 0.000 0.214 282 G HA3 0.023 3.966 3.960 -0.028 0.000 0.214 282 G C 0.697 175.657 174.900 0.100 0.000 1.176 282 G CA 1.093 46.261 45.100 0.113 0.000 0.786 282 G HN 0.773 nan 8.290 nan 0.000 0.533 283 G N -1.190 107.657 108.800 0.079 0.000 2.825 283 G HA2 0.399 4.342 3.960 -0.028 0.000 0.100 283 G HA3 0.399 4.342 3.960 -0.028 0.000 0.100 283 G C -0.315 174.643 174.900 0.095 0.000 1.195 283 G CA 0.504 45.635 45.100 0.051 0.000 1.317 283 G HN 0.799 nan 8.290 nan 0.000 0.632 284 T N 1.214 115.854 114.554 0.143 0.000 2.928 284 T HA 0.725 5.058 4.350 -0.028 0.000 0.284 284 T C -2.646 172.215 174.700 0.267 0.000 1.008 284 T CA -1.481 60.718 62.100 0.166 0.000 1.057 284 T CB 2.243 71.208 68.868 0.162 0.000 1.018 284 T HN 0.402 nan 8.240 nan 0.000 0.493 285 P HA 0.230 nan 4.420 nan 0.000 0.275 285 P C 0.207 177.555 177.300 0.081 0.000 1.228 285 P CA -0.475 62.685 63.100 0.100 0.000 0.786 285 P CB 0.724 32.451 31.700 0.046 0.000 0.927 286 V N -0.340 119.606 119.914 0.053 0.000 2.834 286 V HA 0.321 4.425 4.120 -0.028 0.000 0.301 286 V C 0.644 176.748 176.094 0.017 0.000 1.066 286 V CA -1.014 61.303 62.300 0.029 0.000 1.052 286 V CB -0.245 31.589 31.823 0.018 0.000 1.021 286 V HN 0.343 nan 8.190 nan 0.000 0.480 287 K N 2.152 122.554 120.400 0.004 0.000 2.466 287 K HA 0.070 4.373 4.320 -0.028 0.000 0.278 287 K C 0.569 177.166 176.600 -0.005 0.000 1.048 287 K CA 0.684 56.970 56.287 -0.003 0.000 1.088 287 K CB 0.323 32.812 32.500 -0.019 0.000 0.884 287 K HN 0.784 nan 8.250 nan 0.000 0.478 288 K N 2.875 123.273 120.400 -0.003 0.000 2.367 288 K HA 0.163 4.466 4.320 -0.028 0.000 0.195 288 K C 0.744 177.339 176.600 -0.008 0.000 1.060 288 K CA 0.261 56.545 56.287 -0.004 0.000 1.022 288 K CB 0.428 32.926 32.500 -0.003 0.000 0.894 288 K HN 0.455 nan 8.250 nan 0.000 0.540 289 L N 0.212 121.429 121.223 -0.009 0.000 2.640 289 L HA 0.175 4.498 4.340 -0.028 0.000 0.230 289 L C -0.132 176.729 176.870 -0.015 0.000 1.123 289 L CA 0.274 55.107 54.840 -0.012 0.000 0.900 289 L CB 0.877 42.929 42.059 -0.012 0.000 1.146 289 L HN -0.015 nan 8.230 nan 0.000 0.484 290 T N -1.146 113.398 114.554 -0.016 0.000 2.883 290 T HA 0.318 4.652 4.350 -0.028 0.000 0.301 290 T C -0.790 173.896 174.700 -0.023 0.000 1.158 290 T CA -0.880 61.208 62.100 -0.019 0.000 1.007 290 T CB 2.256 71.111 68.868 -0.023 0.000 1.186 290 T HN -0.280 nan 8.240 nan 0.000 0.499 291 K N 2.550 122.937 120.400 -0.021 0.000 2.401 291 K HA 0.180 4.483 4.320 -0.028 0.000 0.278 291 K C 1.188 177.756 176.600 -0.053 0.000 1.018 291 K CA -0.011 56.260 56.287 -0.027 0.000 0.981 291 K CB 0.181 32.674 32.500 -0.011 0.000 0.933 291 K HN 0.508 nan 8.250 nan 0.000 0.477 292 N N 1.117 119.778 118.700 -0.065 0.000 2.550 292 N HA -0.114 4.609 4.740 -0.028 0.000 0.186 292 N C -0.005 175.410 175.510 -0.158 0.000 1.110 292 N CA 0.277 53.263 53.050 -0.106 0.000 0.912 292 N CB 0.123 38.553 38.487 -0.095 0.000 0.968 292 N HN 0.208 nan 8.380 nan 0.000 0.448 293 L N 0.919 122.070 121.223 -0.121 0.000 2.441 293 L HA 0.437 4.760 4.340 -0.028 0.000 0.270 293 L C -1.436 175.388 176.870 -0.077 0.000 0.973 293 L CA -0.530 54.227 54.840 -0.137 0.000 0.842 293 L CB 1.962 43.947 42.059 -0.122 0.000 1.239 293 L HN -0.336 nan 8.230 nan 0.000 0.406 294 V N 5.992 125.860 119.914 -0.077 0.000 2.851 294 V HA 0.503 4.606 4.120 -0.028 0.000 0.307 294 V C -0.513 175.584 176.094 0.004 0.000 1.129 294 V CA -0.474 61.815 62.300 -0.019 0.000 0.932 294 V CB 2.145 33.962 31.823 -0.011 0.000 1.024 294 V HN 0.597 nan 8.190 nan 0.000 0.426 295 I N 3.277 123.873 120.570 0.043 0.000 2.355 295 I HA 0.458 4.611 4.170 -0.028 0.000 0.288 295 I C -0.942 175.224 176.117 0.082 0.000 0.999 295 I CA -0.150 61.188 61.300 0.064 0.000 1.163 295 I CB 1.587 39.631 38.000 0.074 0.000 1.316 295 I HN 0.515 nan 8.210 nan 0.000 0.454 296 D N 7.755 128.202 120.400 0.078 0.000 2.414 296 D HA 0.502 5.126 4.640 -0.028 0.000 0.232 296 D C -0.659 175.702 176.300 0.102 0.000 1.070 296 D CA -0.211 53.839 54.000 0.084 0.000 0.839 296 D CB 1.531 42.363 40.800 0.054 0.000 1.079 296 D HN 0.294 nan 8.370 nan 0.000 0.521 297 I N 2.921 123.564 120.570 0.122 0.000 2.354 297 I HA 0.127 4.280 4.170 -0.028 0.000 0.292 297 I C -0.409 175.825 176.117 0.194 0.000 0.989 297 I CA -0.834 60.546 61.300 0.133 0.000 1.188 297 I CB 1.463 39.529 38.000 0.111 0.000 1.342 297 I HN 0.293 nan 8.210 nan 0.000 0.457 298 H N 5.514 124.616 119.070 0.052 0.000 2.661 298 H HA 0.525 5.064 4.556 -0.028 0.000 0.290 298 H C 0.088 175.441 175.328 0.042 0.000 1.082 298 H CA -0.634 55.444 56.048 0.049 0.000 1.234 298 H CB 0.744 30.530 29.762 0.040 0.000 1.387 298 H HN 0.680 nan 8.280 nan 0.000 0.476 299 G N 2.475 111.267 108.800 -0.014 0.000 2.525 299 G HA2 0.152 4.095 3.960 -0.028 0.000 0.287 299 G HA3 0.152 4.095 3.960 -0.028 0.000 0.287 299 G C 0.621 175.402 174.900 -0.197 0.000 1.350 299 G CA -0.019 45.036 45.100 -0.075 0.000 1.039 299 G HN 0.594 nan 8.290 nan 0.000 0.513 300 T N -0.296 114.186 114.554 -0.119 0.000 2.925 300 T HA 0.015 4.348 4.350 -0.028 0.000 0.245 300 T C 2.296 176.954 174.700 -0.070 0.000 1.025 300 T CA 0.936 62.965 62.100 -0.119 0.000 1.149 300 T CB -0.090 68.730 68.868 -0.080 0.000 0.866 300 T HN 0.284 nan 8.240 nan 0.000 0.437 301 K N 0.702 121.075 120.400 -0.047 0.000 2.305 301 K HA 0.349 4.653 4.320 -0.028 0.000 0.199 301 K C 0.986 177.542 176.600 -0.074 0.000 1.047 301 K CA 0.204 56.463 56.287 -0.047 0.000 0.976 301 K CB 0.249 32.722 32.500 -0.045 0.000 0.765 301 K HN 0.389 nan 8.250 nan 0.000 0.474 302 G N -0.894 107.881 108.800 -0.042 0.000 2.606 302 G HA2 0.393 4.336 3.960 -0.028 0.000 0.300 302 G HA3 0.393 4.336 3.960 -0.028 0.000 0.300 302 G C -1.821 173.129 174.900 0.085 0.000 1.360 302 G CA -0.656 44.403 45.100 -0.069 0.000 0.783 302 G HN -0.048 nan 8.290 nan 0.000 0.484 303 D N -0.861 119.613 120.400 0.123 0.000 2.490 303 D HA 0.718 5.341 4.640 -0.028 0.000 0.232 303 D C -0.835 175.600 176.300 0.225 0.000 1.053 303 D CA -0.321 53.799 54.000 0.200 0.000 0.914 303 D CB 2.406 43.329 40.800 0.206 0.000 1.431 303 D HN 0.251 nan 8.370 nan 0.000 0.483 304 L N 2.053 123.425 121.223 0.248 0.000 2.482 304 L HA 0.456 4.779 4.340 -0.028 0.000 0.269 304 L C -1.338 175.671 176.870 0.233 0.000 0.967 304 L CA -0.549 54.470 54.840 0.298 0.000 0.851 304 L CB 1.586 43.800 42.059 0.259 0.000 1.242 304 L HN 0.282 nan 8.230 nan 0.000 0.404 305 K N 5.005 125.566 120.400 0.268 0.000 2.426 305 K HA 0.623 4.927 4.320 -0.028 0.000 0.254 305 K C -1.188 175.550 176.600 0.231 0.000 0.936 305 K CA -0.508 55.919 56.287 0.233 0.000 0.801 305 K CB 1.924 34.568 32.500 0.239 0.000 1.139 305 K HN 0.467 nan 8.250 nan 0.000 0.424 306 I N 2.778 123.438 120.570 0.151 0.000 2.460 306 I HA 0.370 4.523 4.170 -0.028 0.000 0.298 306 I C -0.419 175.734 176.117 0.061 0.000 0.989 306 I CA -0.695 60.661 61.300 0.093 0.000 1.173 306 I CB 1.932 39.985 38.000 0.089 0.000 1.338 306 I HN 0.623 nan 8.210 nan 0.000 0.456 307 E N 2.858 123.062 120.200 0.006 0.000 2.290 307 E HA 0.593 4.926 4.350 -0.028 0.000 0.274 307 E C -0.816 175.752 176.600 -0.053 0.000 0.889 307 E CA -0.549 55.852 56.400 0.003 0.000 0.760 307 E CB 2.876 32.623 29.700 0.078 0.000 1.206 307 E HN 0.836 nan 8.360 nan 0.000 0.419 308 G N 1.040 109.811 108.800 -0.049 0.000 2.658 308 G HA2 0.322 4.265 3.960 -0.028 0.000 0.292 308 G HA3 0.322 4.265 3.960 -0.028 0.000 0.292 308 G C -0.380 174.495 174.900 -0.041 0.000 1.320 308 G CA -0.464 44.605 45.100 -0.051 0.000 0.933 308 G HN 0.431 nan 8.290 nan 0.000 0.476 309 D N -0.398 119.988 120.400 -0.023 0.000 2.392 309 D HA 0.270 4.894 4.640 -0.028 0.000 0.206 309 D C 1.073 177.365 176.300 -0.014 0.000 1.046 309 D CA 0.510 54.499 54.000 -0.017 0.000 0.865 309 D CB 0.976 41.777 40.800 0.001 0.000 0.969 309 D HN 0.507 nan 8.370 nan 0.000 0.509 310 A N 0.438 123.261 122.820 0.003 0.000 2.304 310 A HA 0.581 4.884 4.320 -0.028 0.000 0.314 310 A C 1.208 178.748 177.584 -0.073 0.000 1.187 310 A CA -0.485 51.563 52.037 0.019 0.000 0.810 310 A CB 1.367 20.475 19.000 0.181 0.000 1.183 310 A HN 0.037 nan 8.150 nan 0.000 0.487 311 G N 0.853 109.488 108.800 -0.274 0.000 2.916 311 G HA2 0.099 4.042 3.960 -0.028 0.000 0.205 311 G HA3 0.099 4.042 3.960 -0.028 0.000 0.205 311 G C 0.010 174.682 174.900 -0.380 0.000 1.163 311 G CA 0.354 45.241 45.100 -0.355 0.000 0.821 311 G HN 0.585 nan 8.290 nan 0.000 0.515 312 F N 0.270 120.237 119.950 0.030 0.000 2.560 312 F HA 0.240 4.750 4.527 -0.028 0.000 0.338 312 F C 1.575 177.405 175.800 0.049 0.000 1.201 312 F CA -0.631 57.390 58.000 0.035 0.000 1.291 312 F CB 1.077 40.102 39.000 0.042 0.000 1.627 312 F HN -0.067 nan 8.300 nan 0.000 0.588 313 V N 1.707 121.718 119.914 0.163 0.000 2.370 313 V HA -0.351 3.752 4.120 -0.028 0.000 0.252 313 V C 1.825 178.037 176.094 0.197 0.000 1.068 313 V CA 2.621 65.014 62.300 0.155 0.000 1.061 313 V CB -0.125 31.773 31.823 0.126 0.000 0.656 313 V HN 0.645 nan 8.190 nan 0.000 0.455 314 E N -0.099 120.211 120.200 0.184 0.000 2.160 314 E HA -0.194 4.139 4.350 -0.028 0.000 0.195 314 E C 1.782 178.505 176.600 0.204 0.000 0.991 314 E CA 2.004 58.510 56.400 0.177 0.000 0.810 314 E CB -0.217 29.486 29.700 0.006 0.000 0.742 314 E HN 0.704 nan 8.360 nan 0.000 0.466 315 I N -0.164 120.532 120.570 0.210 0.000 3.616 315 I HA 0.022 4.175 4.170 -0.028 0.000 0.296 315 I C 0.411 176.646 176.117 0.197 0.000 1.226 315 I CA -0.087 61.335 61.300 0.203 0.000 1.394 315 I CB 0.507 38.617 38.000 0.183 0.000 1.171 315 I HN -0.151 nan 8.210 nan 0.000 0.442 316 S N 1.686 117.515 115.700 0.214 0.000 2.580 316 S HA 0.145 4.598 4.470 -0.028 0.000 0.274 316 S C 0.086 174.805 174.600 0.198 0.000 1.329 316 S CA -0.322 57.986 58.200 0.181 0.000 1.036 316 S CB 0.594 63.883 63.200 0.148 0.000 0.919 316 S HN 0.198 nan 8.310 nan 0.000 0.515 317 N N 1.769 120.565 118.700 0.160 0.000 2.439 317 N HA 0.434 5.157 4.740 -0.028 0.000 0.249 317 N C -0.804 174.660 175.510 -0.076 0.000 1.003 317 N CA -0.243 52.926 53.050 0.199 0.000 0.942 317 N CB -0.153 38.463 38.487 0.214 0.000 1.115 317 N HN 0.488 nan 8.380 nan 0.000 0.505 318 L N 1.580 122.444 121.223 -0.597 0.000 2.558 318 L HA 0.729 5.052 4.340 -0.028 0.000 0.260 318 L C -0.270 176.124 176.870 -0.794 0.000 1.130 318 L CA -1.120 53.366 54.840 -0.590 0.000 1.049 318 L CB 0.505 42.260 42.059 -0.507 0.000 1.758 318 L HN 0.048 nan 8.230 nan 0.000 0.555 319 V N 0.533 120.146 119.914 -0.501 0.000 2.971 319 V HA 0.544 4.647 4.120 -0.028 0.000 0.309 319 V C -1.150 174.799 176.094 -0.241 0.000 1.130 319 V CA -0.496 61.620 62.300 -0.307 0.000 0.964 319 V CB 2.407 33.964 31.823 -0.444 0.000 1.029 319 V HN 0.498 nan 8.190 nan 0.000 0.427 320 L N 3.349 124.516 121.223 -0.092 0.000 2.408 320 L HA 0.738 5.061 4.340 -0.028 0.000 0.268 320 L C -1.808 175.015 176.870 -0.077 0.000 0.986 320 L CA -0.133 54.720 54.840 0.022 0.000 0.820 320 L CB 1.987 44.245 42.059 0.331 0.000 1.303 320 L HN 0.641 nan 8.230 nan 0.000 0.411 321 Y N 5.000 125.444 120.300 0.239 0.000 2.376 321 Y HA 0.613 5.147 4.550 -0.028 0.000 0.340 321 Y C -0.624 175.458 175.900 0.304 0.000 0.965 321 Y CA -0.554 57.685 58.100 0.232 0.000 1.078 321 Y CB 1.945 40.489 38.460 0.140 0.000 1.193 321 Y HN 0.581 nan 8.280 nan 0.000 0.452 322 F N 3.619 123.749 119.950 0.300 0.000 2.613 322 F HA 0.739 5.250 4.527 -0.028 0.000 0.314 322 F C -2.268 173.693 175.800 0.269 0.000 1.075 322 F CA -1.497 56.639 58.000 0.226 0.000 0.945 322 F CB 1.919 41.002 39.000 0.137 0.000 1.310 322 F HN 0.416 nan 8.300 nan 0.000 0.467 323 Y N 2.791 122.279 120.300 -1.352 0.000 2.390 323 Y HA 0.693 5.226 4.550 -0.028 0.000 0.324 323 Y C -0.687 174.508 175.900 -1.175 0.000 1.151 323 Y CA -0.256 57.091 58.100 -1.255 0.000 1.053 323 Y CB 1.605 39.795 38.460 -0.450 0.000 1.277 323 Y HN 1.219 nan 8.280 nan 0.000 0.432 324 G N 4.004 111.642 108.800 -1.937 0.000 2.360 324 G HA2 0.245 4.188 3.960 -0.028 0.000 0.276 324 G HA3 0.245 4.188 3.960 -0.028 0.000 0.276 324 G C -1.405 173.231 174.900 -0.441 0.000 1.256 324 G CA -0.485 43.941 45.100 -1.122 0.000 0.890 324 G HN 1.141 nan 8.290 nan 0.000 0.486 325 I N -0.256 120.239 120.570 -0.125 0.000 2.505 325 I HA 0.339 4.492 4.170 -0.028 0.000 0.287 325 I C 1.493 177.666 176.117 0.095 0.000 1.104 325 I CA -0.434 60.861 61.300 -0.008 0.000 1.387 325 I CB 0.869 38.855 38.000 -0.022 0.000 1.404 325 I HN 0.621 nan 8.210 nan 0.000 0.528 326 K N 3.971 124.417 120.400 0.077 0.000 2.108 326 K HA -0.277 4.026 4.320 -0.028 0.000 0.219 326 K C 1.348 177.963 176.600 0.025 0.000 1.054 326 K CA 2.319 58.650 56.287 0.072 0.000 0.945 326 K CB -0.330 32.192 32.500 0.038 0.000 0.728 326 K HN 0.761 nan 8.250 nan 0.000 0.462 327 N N -0.801 117.904 118.700 0.009 0.000 2.400 327 N HA 0.052 4.775 4.740 -0.028 0.000 0.228 327 N C 0.819 176.316 175.510 -0.022 0.000 1.023 327 N CA 1.187 54.228 53.050 -0.015 0.000 1.150 327 N CB 0.223 38.701 38.487 -0.016 0.000 1.452 327 N HN 0.297 nan 8.380 nan 0.000 0.605 363 E N 3.301 123.501 120.200 -0.001 0.000 1.865 363 E HA 0.050 4.383 4.350 -0.028 0.000 0.269 363 E C -0.452 176.140 176.600 -0.014 0.000 1.177 363 E CA -0.102 56.302 56.400 0.007 0.000 0.932 363 E CB 0.306 30.015 29.700 0.015 0.000 1.066 363 E HN 0.061 nan 8.360 nan 0.000 0.405 364 Q N 2.021 121.807 119.800 -0.024 0.000 2.368 364 Q HA 0.271 4.594 4.340 -0.028 0.000 0.237 364 Q C -0.296 175.677 176.000 -0.044 0.000 0.987 364 Q CA 0.084 55.794 55.803 -0.156 0.000 0.896 364 Q CB 1.567 30.156 28.738 -0.248 0.000 1.241 364 Q HN 0.370 nan 8.270 nan 0.000 0.485 365 T N 1.074 115.516 114.554 -0.186 0.000 2.900 365 T HA 0.372 4.705 4.350 -0.028 0.000 0.303 365 T C -0.796 173.940 174.700 0.061 0.000 1.142 365 T CA -0.688 61.432 62.100 0.033 0.000 1.007 365 T CB 1.510 70.428 68.868 0.084 0.000 1.156 365 T HN 0.364 nan 8.240 nan 0.000 0.490 366 M N 2.883 122.601 119.600 0.197 0.000 2.209 366 M HA 0.478 4.941 4.480 -0.028 0.000 0.355 366 M C -0.416 176.042 176.300 0.265 0.000 1.171 366 M CA -0.460 54.964 55.300 0.207 0.000 1.069 366 M CB 1.175 33.877 32.600 0.170 0.000 1.622 366 M HN 0.860 nan 8.290 nan 0.000 0.459 367 E N 3.418 123.849 120.200 0.385 0.000 2.256 367 E HA 0.530 4.863 4.350 -0.028 0.000 0.268 367 E C -2.048 174.792 176.600 0.400 0.000 0.877 367 E CA -0.765 55.889 56.400 0.424 0.000 0.757 367 E CB 2.061 32.093 29.700 0.554 0.000 1.183 367 E HN 0.410 nan 8.360 nan 0.000 0.418 368 V N 5.483 125.589 119.914 0.320 0.000 2.284 368 V HA 0.303 4.407 4.120 -0.028 0.000 0.274 368 V C -1.084 175.179 176.094 0.281 0.000 1.023 368 V CA -0.560 61.911 62.300 0.285 0.000 0.808 368 V CB 0.439 32.419 31.823 0.262 0.000 1.035 368 V HN 0.689 nan 8.190 nan 0.000 0.445 369 F N 5.989 125.995 119.950 0.094 0.000 2.309 369 F HA 0.482 4.991 4.527 -0.028 0.000 0.366 369 F C -0.030 175.910 175.800 0.232 0.000 1.104 369 F CA -0.277 57.792 58.000 0.116 0.000 1.179 369 F CB -0.006 39.048 39.000 0.091 0.000 1.437 369 F HN 0.565 nan 8.300 nan 0.000 0.528 370 H N 6.229 125.148 119.070 -0.252 0.000 2.717 370 H HA 0.461 5.000 4.556 -0.028 0.000 0.366 370 H C -1.587 173.541 175.328 -0.335 0.000 1.132 370 H CA -0.954 54.964 56.048 -0.216 0.000 1.180 370 H CB 1.955 31.645 29.762 -0.119 0.000 1.678 370 H HN 0.628 nan 8.280 nan 0.000 0.537 371 L N 5.772 126.497 121.223 -0.829 0.000 2.435 371 L HA 0.301 4.624 4.340 -0.028 0.000 0.253 371 L C 0.452 176.992 176.870 -0.550 0.000 1.087 371 L CA -0.484 53.979 54.840 -0.629 0.000 0.950 371 L CB 0.442 42.153 42.059 -0.580 0.000 1.304 371 L HN 0.519 nan 8.230 nan 0.000 0.453 372 R N 3.984 124.156 120.500 -0.547 0.000 2.466 372 R HA -0.178 4.146 4.340 -0.028 0.000 0.280 372 R C 0.750 177.006 176.300 -0.073 0.000 0.926 372 R CA 1.148 57.118 56.100 -0.218 0.000 1.127 372 R CB 0.025 30.299 30.300 -0.042 0.000 0.871 372 R HN 0.840 nan 8.270 nan 0.000 0.421 373 N N 2.431 121.135 118.700 0.007 0.000 2.669 373 N HA -0.341 4.382 4.740 -0.028 0.000 0.266 373 N C -1.450 174.098 175.510 0.063 0.000 1.024 373 N CA 0.631 53.702 53.050 0.034 0.000 0.766 373 N CB -1.000 37.503 38.487 0.027 0.000 0.898 373 N HN 0.550 nan 8.380 nan 0.000 0.548 374 Y N 1.617 121.893 120.300 -0.040 0.000 2.330 374 Y HA 0.439 4.971 4.550 -0.029 0.000 0.336 374 Y C -0.238 175.673 175.900 0.018 0.000 1.036 374 Y CA -1.649 56.437 58.100 -0.023 0.000 1.125 374 Y CB 1.052 39.491 38.460 -0.036 0.000 1.194 374 Y HN 0.278 nan 8.280 nan 0.000 0.469 375 N N 3.551 121.896 118.700 -0.593 0.000 2.602 375 N HA 0.044 4.768 4.740 -0.028 0.000 0.238 375 N C 0.411 175.407 175.510 -0.858 0.000 1.084 375 N CA 0.480 53.223 53.050 -0.511 0.000 0.952 375 N CB 0.616 38.922 38.487 -0.303 0.000 1.244 375 N HN 0.790 nan 8.380 nan 0.000 0.512 376 S N 1.399 116.709 115.700 -0.649 0.000 2.428 376 S HA -0.086 4.367 4.470 -0.028 0.000 0.230 376 S C 1.866 176.411 174.600 -0.092 0.000 1.014 376 S CA 0.487 58.504 58.200 -0.305 0.000 0.957 376 S CB -0.230 63.024 63.200 0.090 0.000 0.784 376 S HN 0.237 nan 8.310 nan 0.000 0.499 377 V N 1.350 121.212 119.914 -0.087 0.000 2.332 377 V HA -0.125 3.978 4.120 -0.028 0.000 0.248 377 V C 2.418 178.477 176.094 -0.057 0.000 1.055 377 V CA 1.858 64.159 62.300 0.002 0.000 1.038 377 V CB -0.504 31.321 31.823 0.004 0.000 0.651 377 V HN 0.505 nan 8.190 nan 0.000 0.450 378 V N -0.584 119.238 119.914 -0.154 0.000 2.908 378 V HA 0.195 4.298 4.120 -0.028 0.000 0.240 378 V C 2.511 178.500 176.094 -0.175 0.000 1.117 378 V CA 1.167 63.353 62.300 -0.191 0.000 1.133 378 V CB -0.515 31.184 31.823 -0.207 0.000 0.857 378 V HN 0.512 nan 8.190 nan 0.000 0.478 379 G N 1.170 109.823 108.800 -0.245 0.000 2.556 379 G HA2 -0.342 3.601 3.960 -0.028 0.000 0.220 379 G HA3 -0.342 3.601 3.960 -0.028 0.000 0.220 379 G C 1.326 176.268 174.900 0.069 0.000 1.156 379 G CA 1.486 46.491 45.100 -0.158 0.000 0.766 379 G HN 0.509 nan 8.290 nan 0.000 0.583 380 N N 0.308 119.068 118.700 0.099 0.000 2.289 380 N HA -0.027 4.696 4.740 -0.028 0.000 0.184 380 N C 2.062 177.655 175.510 0.139 0.000 1.016 380 N CA 0.667 53.828 53.050 0.185 0.000 0.872 380 N CB -0.152 38.468 38.487 0.222 0.000 0.973 380 N HN 0.385 nan 8.380 nan 0.000 0.433 381 I N 0.113 120.710 120.570 0.046 0.000 2.277 381 I HA -0.127 4.026 4.170 -0.028 0.000 0.243 381 I C 2.135 178.280 176.117 0.046 0.000 1.094 381 I CA 0.246 61.566 61.300 0.034 0.000 1.393 381 I CB -0.235 37.629 38.000 -0.226 0.000 1.078 381 I HN -0.006 nan 8.210 nan 0.000 0.417 382 L N 0.603 121.761 121.223 -0.108 0.000 2.030 382 L HA -0.352 3.971 4.340 -0.028 0.000 0.222 382 L C 2.658 179.574 176.870 0.077 0.000 1.082 382 L CA 1.999 56.780 54.840 -0.098 0.000 0.785 382 L CB -0.356 41.659 42.059 -0.073 0.000 0.895 382 L HN 0.119 nan 8.230 nan 0.000 0.439 383 R N -0.985 119.591 120.500 0.127 0.000 2.159 383 R HA -0.143 4.180 4.340 -0.028 0.000 0.237 383 R C 2.074 178.492 176.300 0.197 0.000 1.131 383 R CA 1.247 57.447 56.100 0.167 0.000 0.982 383 R CB -0.162 30.246 30.300 0.180 0.000 0.868 383 R HN 0.399 nan 8.270 nan 0.000 0.453 384 I N -0.769 119.936 120.570 0.225 0.000 2.235 384 I HA -0.225 3.928 4.170 -0.028 0.000 0.241 384 I C 1.678 177.905 176.117 0.183 0.000 1.085 384 I CA 1.278 62.710 61.300 0.221 0.000 1.378 384 I CB -0.936 37.218 38.000 0.256 0.000 1.076 384 I HN 0.111 nan 8.210 nan 0.000 0.415 385 Y N 2.076 122.366 120.300 -0.017 0.000 2.062 385 Y HA -0.313 4.222 4.550 -0.024 0.000 0.276 385 Y C 2.616 178.520 175.900 0.007 0.000 1.189 385 Y CA 1.936 59.945 58.100 -0.152 0.000 1.130 385 Y CB -0.950 37.248 38.460 -0.436 0.000 0.959 385 Y HN 0.299 nan 8.280 nan 0.000 0.499 386 E N -0.741 119.592 120.200 0.222 0.000 2.026 386 E HA -0.282 4.051 4.350 -0.028 0.000 0.206 386 E C 2.401 179.148 176.600 0.246 0.000 1.028 386 E CA 1.792 58.331 56.400 0.233 0.000 0.845 386 E CB -0.632 29.186 29.700 0.196 0.000 0.772 386 E HN 0.222 nan 8.360 nan 0.000 0.462 387 S N 0.191 116.043 115.700 0.253 0.000 2.422 387 S HA -0.248 4.206 4.470 -0.028 0.000 0.241 387 S C 1.873 176.719 174.600 0.409 0.000 1.076 387 S CA 1.295 59.704 58.200 0.348 0.000 1.066 387 S CB -0.364 63.093 63.200 0.428 0.000 0.890 387 S HN 0.202 nan 8.310 nan 0.000 0.465 388 I N 0.691 121.376 120.570 0.192 0.000 2.193 388 I HA -0.132 4.021 4.170 -0.028 0.000 0.240 388 I C 2.686 178.928 176.117 0.209 0.000 1.084 388 I CA 0.981 62.319 61.300 0.065 0.000 1.365 388 I CB -0.680 37.164 38.000 -0.260 0.000 1.064 388 I HN 0.281 nan 8.210 nan 0.000 0.410 389 A N 0.769 123.724 122.820 0.225 0.000 1.892 389 A HA -0.282 4.021 4.320 -0.028 0.000 0.218 389 A C 1.876 179.603 177.584 0.239 0.000 1.188 389 A CA 2.143 54.263 52.037 0.138 0.000 0.631 389 A CB -0.778 18.369 19.000 0.246 0.000 0.822 389 A HN 0.381 nan 8.150 nan 0.000 0.447 390 D N -1.420 119.151 120.400 0.285 0.000 2.454 390 D HA -0.266 4.357 4.640 -0.028 0.000 0.229 390 D C 1.608 178.087 176.300 0.299 0.000 1.176 390 D CA 2.053 56.218 54.000 0.274 0.000 1.003 390 D CB -1.010 39.957 40.800 0.277 0.000 1.467 390 D HN 0.516 nan 8.370 nan 0.000 0.537 391 Y N 0.704 121.115 120.300 0.184 0.000 2.181 391 Y HA -0.373 4.156 4.550 -0.035 0.000 0.279 391 Y C 2.444 178.462 175.900 0.197 0.000 1.228 391 Y CA 2.730 60.929 58.100 0.164 0.000 1.164 391 Y CB -0.464 38.163 38.460 0.279 0.000 0.959 391 Y HN 0.298 nan 8.280 nan 0.000 0.521 392 H N -0.846 118.390 119.070 0.276 0.000 2.300 392 H HA -0.103 4.435 4.556 -0.030 0.000 0.302 392 H C 1.218 176.595 175.328 0.082 0.000 1.049 392 H CA 2.099 58.206 56.048 0.099 0.000 1.254 392 H CB -1.092 28.546 29.762 -0.207 0.000 1.396 392 H HN 0.331 nan 8.280 nan 0.000 0.518 393 F N 0.393 120.288 119.950 -0.091 0.000 2.712 393 F HA 0.156 4.667 4.527 -0.026 0.000 0.297 393 F C -0.247 175.491 175.800 -0.104 0.000 1.278 393 F CA -0.382 57.509 58.000 -0.183 0.000 1.441 393 F CB -0.023 38.942 39.000 -0.059 0.000 1.063 393 F HN 0.040 nan 8.300 nan 0.000 0.511 414 F N 2.052 122.046 119.950 0.074 0.000 2.444 414 F HA 0.180 4.687 4.527 -0.034 0.000 0.331 414 F C 0.626 176.392 175.800 -0.056 0.000 1.167 414 F CA 0.116 58.094 58.000 -0.037 0.000 1.262 414 F CB 1.176 40.040 39.000 -0.227 0.000 1.196 414 F HN 0.730 nan 8.300 nan 0.000 0.583 415 D N 0.528 120.913 120.400 -0.026 0.000 2.652 415 D HA 0.114 4.737 4.640 -0.028 0.000 0.261 415 D C -0.407 175.710 176.300 -0.305 0.000 1.024 415 D CA 0.848 54.781 54.000 -0.112 0.000 0.958 415 D CB 0.220 41.002 40.800 -0.030 0.000 1.113 415 D HN 0.486 nan 8.370 nan 0.000 0.471 416 K N -0.809 119.269 120.400 -0.538 0.000 2.579 416 K HA 0.268 4.571 4.320 -0.028 0.000 0.284 416 K C -0.223 175.906 176.600 -0.786 0.000 0.990 416 K CA -0.770 55.201 56.287 -0.528 0.000 0.880 416 K CB 1.683 34.007 32.500 -0.294 0.000 1.488 416 K HN -0.151 nan 8.250 nan 0.000 0.425 417 Q N 0.764 120.187 119.800 -0.628 0.000 2.302 417 Q HA 0.071 4.394 4.340 -0.028 0.000 0.202 417 Q C 0.916 176.760 176.000 -0.260 0.000 0.936 417 Q CA 1.425 56.921 55.803 -0.512 0.000 0.886 417 Q CB -0.167 28.371 28.738 -0.333 0.000 0.986 417 Q HN 0.953 nan 8.270 nan 0.000 0.487 418 G N 0.935 109.560 108.800 -0.292 0.000 2.651 418 G HA2 -0.388 3.555 3.960 -0.028 0.000 0.315 418 G HA3 -0.388 3.555 3.960 -0.028 0.000 0.315 418 G C 0.441 175.198 174.900 -0.239 0.000 1.258 418 G CA 0.772 45.606 45.100 -0.444 0.000 1.002 418 G HN 0.475 nan 8.290 nan 0.000 0.551 419 F N 1.636 121.563 119.950 -0.038 0.000 2.664 419 F HA 0.244 4.756 4.527 -0.025 0.000 0.296 419 F C 2.003 177.754 175.800 -0.082 0.000 1.125 419 F CA 0.186 58.123 58.000 -0.106 0.000 1.444 419 F CB 0.009 38.873 39.000 -0.227 0.000 1.114 419 F HN 0.106 nan 8.300 nan 0.000 0.576 420 R N 0.249 120.840 120.500 0.151 0.000 2.678 420 R HA -0.102 4.221 4.340 -0.028 0.000 0.264 420 R C 0.619 177.033 176.300 0.190 0.000 0.995 420 R CA 0.131 56.338 56.100 0.177 0.000 1.098 420 R CB 0.072 30.488 30.300 0.192 0.000 0.949 420 R HN 0.096 nan 8.270 nan 0.000 0.422 421 F N 0.867 120.899 119.950 0.138 0.000 2.163 421 F HA -0.061 4.449 4.527 -0.029 0.000 0.297 421 F C 1.008 176.906 175.800 0.164 0.000 1.094 421 F CA 1.212 59.298 58.000 0.144 0.000 1.290 421 F CB 0.188 39.227 39.000 0.066 0.000 1.017 421 F HN 0.560 nan 8.300 nan 0.000 0.483 422 E N -1.218 119.181 120.200 0.332 0.000 2.790 422 E HA 0.484 4.818 4.350 -0.028 0.000 0.256 422 E C 0.719 177.454 176.600 0.226 0.000 1.246 422 E CA -0.004 56.546 56.400 0.249 0.000 1.041 422 E CB 0.122 29.934 29.700 0.188 0.000 1.272 422 E HN 0.174 nan 8.360 nan 0.000 0.603 423 G N -0.436 108.484 108.800 0.199 0.000 2.562 423 G HA2 -0.147 3.797 3.960 -0.028 0.000 0.250 423 G HA3 -0.147 3.797 3.960 -0.028 0.000 0.250 423 G C -0.750 174.251 174.900 0.168 0.000 1.269 423 G CA 0.031 45.211 45.100 0.134 0.000 0.919 423 G HN 0.740 nan 8.290 nan 0.000 0.574 424 F N -3.198 116.864 119.950 0.186 0.000 2.744 424 F HA 0.730 5.237 4.527 -0.034 0.000 0.311 424 F C -2.892 172.834 175.800 -0.123 0.000 1.144 424 F CA -2.044 55.961 58.000 0.008 0.000 0.938 424 F CB 0.683 39.680 39.000 -0.005 0.000 1.292 424 F HN 0.592 nan 8.300 nan 0.000 0.444 425 P HA 0.366 nan 4.420 nan 0.000 0.274 425 P C -0.497 176.813 177.300 0.017 0.000 1.231 425 P CA 0.014 63.056 63.100 -0.098 0.000 0.790 425 P CB 1.429 33.062 31.700 -0.112 0.000 0.951 426 T N -1.871 112.625 114.554 -0.097 0.000 2.807 426 T HA 0.404 4.737 4.350 -0.028 0.000 0.277 426 T C 0.941 175.708 174.700 0.113 0.000 1.006 426 T CA -0.454 61.652 62.100 0.010 0.000 1.006 426 T CB 0.118 68.903 68.868 -0.139 0.000 1.274 426 T HN -0.003 nan 8.240 nan 0.000 0.569 427 F N 0.602 120.424 119.950 -0.213 0.000 2.250 427 F HA 0.105 4.621 4.527 -0.018 0.000 0.301 427 F C 2.423 177.890 175.800 -0.555 0.000 1.077 427 F CA 0.797 58.607 58.000 -0.316 0.000 1.348 427 F CB -1.017 37.797 39.000 -0.311 0.000 1.040 427 F HN 0.588 nan 8.300 nan 0.000 0.509 428 K N 0.859 121.042 120.400 -0.361 0.000 2.026 428 K HA -0.160 4.143 4.320 -0.028 0.000 0.208 428 K C 1.682 178.149 176.600 -0.222 0.000 1.048 428 K CA 1.923 57.947 56.287 -0.438 0.000 0.929 428 K CB -0.415 31.960 32.500 -0.207 0.000 0.713 428 K HN 0.111 nan 8.250 nan 0.000 0.439 429 D N 0.445 120.754 120.400 -0.151 0.000 2.092 429 D HA -0.207 4.417 4.640 -0.028 0.000 0.193 429 D C 1.909 178.181 176.300 -0.047 0.000 0.994 429 D CA 1.620 55.562 54.000 -0.098 0.000 0.828 429 D CB -0.421 40.306 40.800 -0.122 0.000 0.963 429 D HN 0.381 nan 8.370 nan 0.000 0.450 430 A N 1.180 124.002 122.820 0.003 0.000 1.929 430 A HA -0.261 4.042 4.320 -0.028 0.000 0.221 430 A C 2.314 180.043 177.584 0.240 0.000 1.211 430 A CA 1.608 53.753 52.037 0.180 0.000 0.657 430 A CB -0.955 18.047 19.000 0.005 0.000 0.827 430 A HN 0.170 nan 8.150 nan 0.000 0.462 431 I N -0.010 120.561 120.570 0.003 0.000 2.113 431 I HA -0.255 3.898 4.170 -0.028 0.000 0.238 431 I C 2.405 178.594 176.117 0.120 0.000 1.070 431 I CA 1.523 62.837 61.300 0.024 0.000 1.332 431 I CB -0.243 37.692 38.000 -0.109 0.000 1.044 431 I HN 0.411 nan 8.210 nan 0.000 0.402 432 I N -0.547 120.044 120.570 0.035 0.000 2.113 432 I HA -0.352 3.801 4.170 -0.028 0.000 0.242 432 I C 2.480 178.648 176.117 0.085 0.000 1.064 432 I CA 1.352 62.662 61.300 0.016 0.000 1.320 432 I CB -0.767 37.199 38.000 -0.057 0.000 1.028 432 I HN 0.277 nan 8.210 nan 0.000 0.406 433 L N 0.807 122.080 121.223 0.084 0.000 1.971 433 L HA -0.298 4.025 4.340 -0.028 0.000 0.215 433 L C 2.513 179.501 176.870 0.196 0.000 1.072 433 L CA 2.157 57.032 54.840 0.059 0.000 0.758 433 L CB -1.148 40.795 42.059 -0.194 0.000 0.889 433 L HN 0.190 nan 8.230 nan 0.000 0.433 434 H N -0.693 118.533 119.070 0.260 0.000 2.255 434 H HA -0.252 4.290 4.556 -0.025 0.000 0.290 434 H C 2.460 177.886 175.328 0.162 0.000 1.087 434 H CA 2.640 58.843 56.048 0.258 0.000 1.213 434 H CB -0.062 29.814 29.762 0.189 0.000 1.349 434 H HN 0.196 nan 8.280 nan 0.000 0.487 435 R N -0.383 120.270 120.500 0.256 0.000 2.103 435 R HA -0.146 4.178 4.340 -0.028 0.000 0.242 435 R C 2.300 178.682 176.300 0.137 0.000 1.142 435 R CA 1.445 57.643 56.100 0.163 0.000 0.960 435 R CB -0.455 29.913 30.300 0.113 0.000 0.858 435 R HN 0.319 nan 8.270 nan 0.000 0.439 436 L N 0.016 121.319 121.223 0.133 0.000 2.217 436 L HA 0.004 4.327 4.340 -0.028 0.000 0.211 436 L C 1.631 178.582 176.870 0.136 0.000 1.107 436 L CA 1.494 56.413 54.840 0.133 0.000 0.783 436 L CB -0.048 42.096 42.059 0.142 0.000 0.919 436 L HN 0.151 nan 8.230 nan 0.000 0.442 437 I N -0.321 120.333 120.570 0.140 0.000 2.233 437 I HA -0.221 3.932 4.170 -0.028 0.000 0.243 437 I C 2.176 178.422 176.117 0.215 0.000 1.093 437 I CA 1.363 62.753 61.300 0.150 0.000 1.380 437 I CB -0.467 37.619 38.000 0.143 0.000 1.067 437 I HN 0.257 nan 8.210 nan 0.000 0.413 438 D N 1.038 121.566 120.400 0.212 0.000 2.157 438 D HA -0.282 4.341 4.640 -0.028 0.000 0.191 438 D C 2.176 178.599 176.300 0.205 0.000 1.004 438 D CA 1.843 55.979 54.000 0.227 0.000 0.854 438 D CB -0.111 40.774 40.800 0.142 0.000 0.936 438 D HN 0.335 nan 8.370 nan 0.000 0.446 439 A N -0.020 122.887 122.820 0.144 0.000 1.870 439 A HA -0.277 4.027 4.320 -0.028 0.000 0.219 439 A C 2.632 180.269 177.584 0.089 0.000 1.224 439 A CA 2.930 55.032 52.037 0.109 0.000 0.650 439 A CB -1.239 17.825 19.000 0.106 0.000 0.836 439 A HN 0.211 nan 8.150 nan 0.000 0.454 440 V N -1.429 118.528 119.914 0.071 0.000 2.317 440 V HA -0.338 3.766 4.120 -0.028 0.000 0.251 440 V C 2.341 178.364 176.094 -0.118 0.000 1.065 440 V CA 2.473 64.756 62.300 -0.028 0.000 1.049 440 V CB -1.155 30.572 31.823 -0.160 0.000 0.651 440 V HN 0.545 nan 8.190 nan 0.000 0.450 441 F N -0.274 119.680 119.950 0.005 0.000 2.113 441 F HA -0.086 4.424 4.527 -0.028 0.000 0.297 441 F C 2.769 178.565 175.800 -0.006 0.000 1.103 441 F CA 1.772 59.763 58.000 -0.014 0.000 1.248 441 F CB -0.312 38.675 39.000 -0.022 0.000 0.999 441 F HN -0.127 nan 8.300 nan 0.000 0.475 442 R N -0.294 120.327 120.500 0.201 0.000 2.096 442 R HA -0.179 4.144 4.340 -0.028 0.000 0.235 442 R C 2.550 178.892 176.300 0.069 0.000 1.127 442 R CA 1.390 57.559 56.100 0.114 0.000 0.968 442 R CB -0.596 29.758 30.300 0.089 0.000 0.861 442 R HN 0.216 nan 8.270 nan 0.000 0.440 443 S N 0.923 116.653 115.700 0.049 0.000 2.365 443 S HA -0.254 4.199 4.470 -0.028 0.000 0.221 443 S C 1.647 176.249 174.600 0.002 0.000 1.037 443 S CA 2.197 60.405 58.200 0.013 0.000 1.060 443 S CB -0.477 62.721 63.200 -0.005 0.000 0.974 443 S HN 0.507 nan 8.310 nan 0.000 0.427 444 D N 0.638 121.032 120.400 -0.010 0.000 2.108 444 D HA -0.204 4.419 4.640 -0.028 0.000 0.190 444 D C 2.115 178.421 176.300 0.011 0.000 0.995 444 D CA 2.141 56.131 54.000 -0.016 0.000 0.834 444 D CB -0.636 40.141 40.800 -0.039 0.000 0.967 444 D HN 0.502 nan 8.370 nan 0.000 0.446 445 K N 0.067 120.492 120.400 0.041 0.000 2.015 445 K HA -0.268 4.035 4.320 -0.028 0.000 0.220 445 K C 2.171 178.786 176.600 0.025 0.000 1.055 445 K CA 2.049 58.361 56.287 0.042 0.000 0.951 445 K CB -0.249 32.287 32.500 0.060 0.000 0.725 445 K HN 0.291 nan 8.250 nan 0.000 0.449 446 E N 0.191 120.406 120.200 0.025 0.000 2.401 446 E HA -0.161 4.172 4.350 -0.028 0.000 0.199 446 E C -0.218 176.386 176.600 0.006 0.000 1.023 446 E CA 0.484 56.893 56.400 0.016 0.000 0.859 446 E CB 0.041 29.752 29.700 0.018 0.000 0.780 446 E HN 0.320 nan 8.360 nan 0.000 0.523 447 E N 0.671 120.872 120.200 0.002 0.000 2.297 447 E HA -0.209 4.124 4.350 -0.028 0.000 0.228 447 E C -0.951 175.643 176.600 -0.010 0.000 1.213 447 E CA 0.743 57.139 56.400 -0.007 0.000 0.712 447 E CB -0.717 28.980 29.700 -0.005 0.000 1.202 447 E HN 0.007 nan 8.360 nan 0.000 0.376 448 K N -0.297 120.097 120.400 -0.011 0.000 2.546 448 K HA 0.325 4.628 4.320 -0.028 0.000 0.264 448 K C -1.084 175.505 176.600 -0.020 0.000 0.937 448 K CA -0.711 55.569 56.287 -0.012 0.000 0.833 448 K CB 1.916 34.415 32.500 -0.002 0.000 1.378 448 K HN -0.054 nan 8.250 nan 0.000 0.432 449 T N 4.119 118.658 114.554 -0.024 0.000 2.739 449 T HA 0.329 4.662 4.350 -0.028 0.000 0.298 449 T C -0.173 174.517 174.700 -0.017 0.000 0.929 449 T CA -0.393 61.686 62.100 -0.036 0.000 1.014 449 T CB -0.355 68.487 68.868 -0.043 0.000 0.914 449 T HN 0.249 nan 8.240 nan 0.000 0.509 450 L N 2.739 123.956 121.223 -0.010 0.000 2.334 450 L HA 0.603 4.926 4.340 -0.028 0.000 0.275 450 L C 0.359 177.243 176.870 0.023 0.000 1.036 450 L CA -1.279 53.568 54.840 0.011 0.000 0.807 450 L CB 0.811 42.883 42.059 0.022 0.000 1.231 450 L HN 0.391 nan 8.230 nan 0.000 0.438 451 D N 1.182 121.603 120.400 0.034 0.000 2.339 451 D HA 0.207 4.830 4.640 -0.028 0.000 0.256 451 D C -0.121 176.219 176.300 0.066 0.000 1.214 451 D CA -0.316 53.715 54.000 0.052 0.000 0.877 451 D CB 1.326 42.154 40.800 0.047 0.000 1.111 451 D HN 0.290 nan 8.370 nan 0.000 0.478 452 V N 3.978 123.950 119.914 0.097 0.000 2.966 452 V HA 0.072 4.175 4.120 -0.028 0.000 0.378 452 V C 1.141 177.300 176.094 0.108 0.000 1.279 452 V CA 0.310 62.678 62.300 0.112 0.000 1.439 452 V CB -0.365 31.554 31.823 0.160 0.000 1.451 452 V HN 0.705 nan 8.190 nan 0.000 0.570 453 S N -1.117 114.630 115.700 0.078 0.000 2.574 453 S HA 0.278 4.731 4.470 -0.028 0.000 0.242 453 S C 1.064 175.682 174.600 0.029 0.000 0.982 453 S CA -0.324 57.913 58.200 0.063 0.000 0.977 453 S CB 0.319 63.562 63.200 0.072 0.000 0.814 453 S HN 0.409 nan 8.310 nan 0.000 0.464 454 K N 0.827 121.237 120.400 0.017 0.000 2.474 454 K HA 0.529 4.833 4.320 -0.028 0.000 0.204 454 K C 1.317 177.906 176.600 -0.018 0.000 1.220 454 K CA 0.124 56.414 56.287 0.005 0.000 0.966 454 K CB -0.234 32.277 32.500 0.018 0.000 1.049 454 K HN 0.296 nan 8.250 nan 0.000 0.554 455 I N 2.359 122.915 120.570 -0.024 0.000 2.143 455 I HA -0.365 3.788 4.170 -0.028 0.000 0.245 455 I C 2.087 178.129 176.117 -0.125 0.000 1.068 455 I CA 1.518 62.789 61.300 -0.048 0.000 1.326 455 I CB -0.375 37.606 38.000 -0.032 0.000 1.028 455 I HN 0.304 nan 8.210 nan 0.000 0.412 456 M N 0.140 119.593 119.600 -0.245 0.000 2.521 456 M HA -0.049 4.414 4.480 -0.028 0.000 0.260 456 M C 1.056 177.278 176.300 -0.129 0.000 1.068 456 M CA 1.498 56.595 55.300 -0.339 0.000 1.060 456 M CB -1.760 30.544 32.600 -0.494 0.000 1.398 456 M HN 0.107 nan 8.290 nan 0.000 0.473 457 I N 0.000 120.535 120.570 -0.059 0.000 2.984 457 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 457 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 457 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 457 I HN 0.000 nan 8.210 nan 0.000 0.494