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 3bap_1_A DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRXREE DATA SEQUENCE FDKIGXRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLXTEILG RXXXXLQDWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 21 G C 0.000 174.840 174.900 -0.099 0.000 0.946 21 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 22 N N 1.608 120.226 118.700 -0.137 0.000 2.441 22 N HA 0.382 5.115 4.740 -0.011 0.000 0.251 22 N C -0.169 175.157 175.510 -0.306 0.000 1.242 22 N CA 0.587 53.516 53.050 -0.201 0.000 0.898 22 N CB 0.781 39.131 38.487 -0.229 0.000 1.100 22 N HN 0.316 nan 8.380 nan 0.000 0.443 23 K N 1.427 121.655 120.400 -0.287 0.000 2.371 23 K HA 0.344 4.657 4.320 -0.011 0.000 0.251 23 K C -1.061 175.376 176.600 -0.272 0.000 0.934 23 K CA -0.632 55.491 56.287 -0.274 0.000 0.798 23 K CB 1.367 33.799 32.500 -0.112 0.000 1.204 23 K HN 0.343 nan 8.250 nan 0.000 0.427 24 Y N 1.899 122.201 120.300 0.003 0.000 2.316 24 Y HA 0.177 4.720 4.550 -0.011 0.000 0.331 24 Y C 0.762 176.664 175.900 0.003 0.000 1.083 24 Y CA -0.940 57.162 58.100 0.003 0.000 1.206 24 Y CB 0.474 38.936 38.460 0.003 0.000 1.195 24 Y HN 0.276 nan 8.280 nan 0.000 0.497 25 I N 4.123 124.796 120.570 0.171 0.000 2.618 25 I HA -0.045 4.118 4.170 -0.011 0.000 0.284 25 I C 0.574 176.746 176.117 0.091 0.000 1.146 25 I CA -0.281 61.076 61.300 0.095 0.000 1.425 25 I CB 0.336 38.378 38.000 0.070 0.000 1.383 25 I HN 0.695 nan 8.210 nan 0.000 0.562 26 Q N 6.220 126.058 119.800 0.064 0.000 2.352 26 Q HA 0.149 4.482 4.340 -0.011 0.000 0.260 26 Q C -0.321 175.698 176.000 0.032 0.000 0.976 26 Q CA -0.423 55.408 55.803 0.048 0.000 0.881 26 Q CB 1.206 29.966 28.738 0.036 0.000 1.235 26 Q HN 0.621 nan 8.270 nan 0.000 0.419 27 Q N 1.382 121.194 119.800 0.021 0.000 2.306 27 Q HA 0.147 4.480 4.340 -0.011 0.000 0.241 27 Q C -0.689 175.318 176.000 0.011 0.000 0.948 27 Q CA -0.361 55.450 55.803 0.012 0.000 0.886 27 Q CB 1.098 29.837 28.738 0.001 0.000 1.227 27 Q HN 0.722 nan 8.270 nan 0.000 0.457 28 T N 3.839 118.399 114.554 0.011 0.000 2.946 28 T HA 0.001 4.344 4.350 -0.011 0.000 0.312 28 T C -0.182 174.522 174.700 0.006 0.000 1.066 28 T CA 0.178 62.283 62.100 0.010 0.000 1.138 28 T CB 0.275 69.150 68.868 0.011 0.000 1.014 28 T HN 0.416 nan 8.240 nan 0.000 0.544 29 K N 3.706 124.108 120.400 0.004 0.000 2.469 29 K HA 0.065 4.378 4.320 -0.011 0.000 0.274 29 K C -2.231 174.368 176.600 -0.001 0.000 0.983 29 K CA -1.071 55.216 56.287 -0.000 0.000 0.974 29 K CB -0.163 32.334 32.500 -0.005 0.000 0.913 29 K HN 0.366 nan 8.250 nan 0.000 0.493 30 P HA -0.072 nan 4.420 nan 0.000 0.265 30 P C 0.464 177.763 177.300 -0.003 0.000 1.187 30 P CA 0.263 63.362 63.100 -0.002 0.000 0.766 30 P CB 0.413 32.110 31.700 -0.005 0.000 0.820 31 L N 1.609 122.836 121.223 0.006 0.000 2.456 31 L HA -0.128 4.205 4.340 -0.011 0.000 0.224 31 L C 2.071 178.939 176.870 -0.004 0.000 1.148 31 L CA 1.619 56.465 54.840 0.011 0.000 0.825 31 L CB -1.042 41.036 42.059 0.033 0.000 0.937 31 L HN 0.520 nan 8.230 nan 0.000 0.450 32 T N -2.995 111.552 114.554 -0.012 0.000 2.985 32 T HA -0.102 4.241 4.350 -0.011 0.000 0.266 32 T C 1.676 176.344 174.700 -0.053 0.000 1.076 32 T CA 0.444 62.526 62.100 -0.029 0.000 1.135 32 T CB -0.012 68.846 68.868 -0.018 0.000 0.890 32 T HN 0.153 nan 8.240 nan 0.000 0.480 33 L N 0.806 122.003 121.223 -0.043 0.000 2.253 33 L HA 0.432 4.765 4.340 -0.011 0.000 0.205 33 L C 0.141 176.974 176.870 -0.062 0.000 1.078 33 L CA 0.991 55.801 54.840 -0.050 0.000 0.805 33 L CB 0.126 42.166 42.059 -0.032 0.000 0.963 33 L HN 0.247 nan 8.230 nan 0.000 0.459 34 E N 0.176 120.346 120.200 -0.050 0.000 2.316 34 E HA 0.326 4.669 4.350 -0.011 0.000 0.254 34 E C -1.194 175.385 176.600 -0.035 0.000 0.902 34 E CA -0.536 55.833 56.400 -0.052 0.000 0.801 34 E CB 1.686 31.366 29.700 -0.033 0.000 1.270 34 E HN -0.123 nan 8.360 nan 0.000 0.414 35 R N 1.843 122.316 120.500 -0.046 0.000 2.275 35 R HA 0.292 4.625 4.340 -0.011 0.000 0.326 35 R C -1.093 175.242 176.300 0.059 0.000 0.973 35 R CA -0.197 55.922 56.100 0.032 0.000 0.854 35 R CB 0.829 31.172 30.300 0.071 0.000 1.156 35 R HN 0.264 nan 8.270 nan 0.000 0.487 36 T N 5.479 120.055 114.554 0.036 0.000 2.806 36 T HA 0.487 4.830 4.350 -0.011 0.000 0.290 36 T C -0.198 174.512 174.700 0.016 0.000 0.966 36 T CA -0.286 61.815 62.100 0.001 0.000 1.060 36 T CB 0.569 69.434 68.868 -0.005 0.000 0.927 36 T HN 0.307 nan 8.240 nan 0.000 0.485 37 I N 3.629 124.189 120.570 -0.016 0.000 2.499 37 I HA 0.307 4.470 4.170 -0.011 0.000 0.288 37 I C -0.168 175.967 176.117 0.030 0.000 1.048 37 I CA -0.932 60.380 61.300 0.020 0.000 1.062 37 I CB 1.920 39.924 38.000 0.006 0.000 1.238 37 I HN 0.526 nan 8.210 nan 0.000 0.426 38 N N 6.830 125.523 118.700 -0.012 0.000 2.458 38 N HA 0.465 5.198 4.740 -0.011 0.000 0.270 38 N C -0.641 174.721 175.510 -0.246 0.000 1.102 38 N CA -0.172 52.788 53.050 -0.151 0.000 0.967 38 N CB 1.742 40.153 38.487 -0.126 0.000 1.078 38 N HN 0.435 nan 8.380 nan 0.000 0.471 39 L N 2.505 123.509 121.223 -0.365 0.000 2.330 39 L HA 0.518 4.851 4.340 -0.011 0.000 0.271 39 L C -0.831 175.842 176.870 -0.328 0.000 1.013 39 L CA -0.888 53.820 54.840 -0.219 0.000 0.816 39 L CB 1.001 42.998 42.059 -0.104 0.000 1.287 39 L HN 0.387 nan 8.230 nan 0.000 0.435 40 Y N 0.366 120.872 120.300 0.343 0.000 2.536 40 Y HA 0.445 4.988 4.550 -0.012 0.000 0.347 40 Y C -2.259 173.668 175.900 0.045 0.000 1.000 40 Y CA -2.676 55.578 58.100 0.258 0.000 1.051 40 Y CB 1.322 39.896 38.460 0.191 0.000 1.259 40 Y HN 0.355 nan 8.280 nan 0.000 0.468 41 P HA -0.066 nan 4.420 nan 0.000 0.265 41 P C 0.695 177.951 177.300 -0.073 0.000 1.187 41 P CA 0.052 62.960 63.100 -0.320 0.000 0.766 41 P CB 0.725 32.328 31.700 -0.163 0.000 0.820 42 L N 4.290 125.433 121.223 -0.132 0.000 2.081 42 L HA -0.191 4.142 4.340 -0.011 0.000 0.212 42 L C 1.999 178.908 176.870 0.066 0.000 1.080 42 L CA 2.693 57.543 54.840 0.016 0.000 0.754 42 L CB -1.758 40.208 42.059 -0.155 0.000 0.893 42 L HN 0.473 nan 8.230 nan 0.000 0.433 43 T N -4.055 110.474 114.554 -0.042 0.000 3.098 43 T HA -0.091 4.252 4.350 -0.011 0.000 0.266 43 T C 1.549 176.184 174.700 -0.110 0.000 1.145 43 T CA 1.168 63.241 62.100 -0.045 0.000 1.092 43 T CB -0.683 68.154 68.868 -0.052 0.000 0.908 43 T HN 0.318 nan 8.240 nan 0.000 0.526 44 N N 0.387 118.944 118.700 -0.239 0.000 2.467 44 N HA 0.161 4.894 4.740 -0.011 0.000 0.184 44 N C -0.823 174.259 175.510 -0.713 0.000 1.106 44 N CA 0.290 53.033 53.050 -0.512 0.000 0.892 44 N CB -0.038 38.018 38.487 -0.717 0.000 0.969 44 N HN 0.568 nan 8.380 nan 0.000 0.454 45 Y N -0.913 119.399 120.300 0.020 0.000 2.468 45 Y HA 0.531 5.074 4.550 -0.011 0.000 0.342 45 Y C 0.721 176.682 175.900 0.101 0.000 1.021 45 Y CA -1.184 56.951 58.100 0.059 0.000 1.079 45 Y CB 1.706 40.305 38.460 0.232 0.000 1.226 45 Y HN -0.203 nan 8.280 nan 0.000 0.460 46 T N -0.468 114.229 114.554 0.238 0.000 2.841 46 T HA 0.817 5.160 4.350 -0.011 0.000 0.296 46 T C -1.260 173.644 174.700 0.339 0.000 1.166 46 T CA -0.893 61.340 62.100 0.221 0.000 1.007 46 T CB 1.855 70.744 68.868 0.034 0.000 1.253 46 T HN 0.553 nan 8.240 nan 0.000 0.511 47 F N -1.278 118.758 119.950 0.142 0.000 2.626 47 F HA 0.934 5.454 4.527 -0.011 0.000 0.311 47 F C -0.429 175.422 175.800 0.085 0.000 1.088 47 F CA -1.036 57.061 58.000 0.160 0.000 0.949 47 F CB 1.391 40.511 39.000 0.201 0.000 1.322 47 F HN 0.988 nan 8.300 nan 0.000 0.461 48 G N 0.214 109.041 108.800 0.044 0.000 2.574 48 G HA2 0.568 4.521 3.960 -0.011 0.000 0.299 48 G HA3 0.568 4.521 3.960 -0.011 0.000 0.299 48 G C -1.083 173.906 174.900 0.149 0.000 1.298 48 G CA -0.585 44.467 45.100 -0.081 0.000 0.952 48 G HN 0.991 nan 8.290 nan 0.000 0.477 49 T N -1.636 112.972 114.554 0.091 0.000 2.816 49 T HA 0.704 5.047 4.350 -0.011 0.000 0.282 49 T C 0.019 174.756 174.700 0.062 0.000 0.993 49 T CA -0.458 61.725 62.100 0.138 0.000 0.994 49 T CB 1.462 70.393 68.868 0.105 0.000 1.025 49 T HN 0.894 nan 8.240 nan 0.000 0.529 50 K N -0.958 119.457 120.400 0.026 0.000 2.533 50 K HA 0.522 4.835 4.320 -0.011 0.000 0.284 50 K C -1.117 175.443 176.600 -0.067 0.000 1.025 50 K CA -1.169 55.106 56.287 -0.019 0.000 0.900 50 K CB 0.995 33.482 32.500 -0.022 0.000 1.519 50 K HN 0.332 nan 8.250 nan 0.000 0.432 51 E N 2.304 122.453 120.200 -0.085 0.000 2.437 51 E HA 0.078 4.421 4.350 -0.011 0.000 0.263 51 E C -2.042 174.425 176.600 -0.221 0.000 1.030 51 E CA -1.387 54.938 56.400 -0.126 0.000 0.934 51 E CB 0.060 29.694 29.700 -0.111 0.000 0.943 51 E HN 0.442 nan 8.360 nan 0.000 0.444 52 P HA -0.017 nan 4.420 nan 0.000 0.267 52 P C -0.410 176.531 177.300 -0.599 0.000 1.200 52 P CA -0.231 62.601 63.100 -0.446 0.000 0.772 52 P CB 0.555 31.975 31.700 -0.466 0.000 0.855 53 L N 4.295 125.157 121.223 -0.601 0.000 2.324 53 L HA 0.387 4.721 4.340 -0.011 0.000 0.274 53 L C -1.017 175.724 176.870 -0.214 0.000 1.012 53 L CA -1.022 53.556 54.840 -0.437 0.000 0.859 53 L CB -0.018 41.783 42.059 -0.430 0.000 1.224 53 L HN 0.138 nan 8.230 nan 0.000 0.429 54 Y N 2.421 122.728 120.300 0.013 0.000 2.336 54 Y HA 0.346 4.893 4.550 -0.005 0.000 0.331 54 Y C 0.961 176.907 175.900 0.077 0.000 1.211 54 Y CA -0.529 57.606 58.100 0.059 0.000 1.346 54 Y CB 0.408 38.886 38.460 0.029 0.000 1.271 54 Y HN 0.476 nan 8.280 nan 0.000 0.538 55 E N 2.116 122.480 120.200 0.274 0.000 2.413 55 E HA -0.021 4.322 4.350 -0.011 0.000 0.263 55 E C 0.604 177.272 176.600 0.113 0.000 1.015 55 E CA 0.030 56.532 56.400 0.170 0.000 0.916 55 E CB 0.677 30.461 29.700 0.140 0.000 0.947 55 E HN 0.666 nan 8.360 nan 0.000 0.440 56 K N 1.059 121.504 120.400 0.075 0.000 2.147 56 K HA -0.064 4.250 4.320 -0.011 0.000 0.205 56 K C -0.012 176.598 176.600 0.016 0.000 1.049 56 K CA 0.913 57.227 56.287 0.045 0.000 0.936 56 K CB 0.205 32.724 32.500 0.031 0.000 0.722 56 K HN 0.398 nan 8.250 nan 0.000 0.446 57 D N -0.213 120.185 120.400 -0.003 0.000 2.391 57 D HA 0.045 4.678 4.640 -0.011 0.000 0.245 57 D C 0.530 176.805 176.300 -0.042 0.000 1.069 57 D CA -0.070 53.907 54.000 -0.037 0.000 0.831 57 D CB 2.023 42.776 40.800 -0.078 0.000 1.204 57 D HN -0.021 nan 8.370 nan 0.000 0.503 58 S N 0.920 116.592 115.700 -0.046 0.000 2.436 58 S HA -0.032 4.432 4.470 -0.011 0.000 0.228 58 S C 0.969 175.526 174.600 -0.071 0.000 1.014 58 S CA 0.262 58.428 58.200 -0.055 0.000 0.950 58 S CB 0.001 63.167 63.200 -0.056 0.000 0.784 58 S HN 0.506 nan 8.310 nan 0.000 0.504 59 S N -0.842 114.813 115.700 -0.075 0.000 2.685 59 S HA 0.607 5.070 4.470 -0.011 0.000 0.282 59 S C 0.642 175.185 174.600 -0.096 0.000 1.159 59 S CA -0.374 57.777 58.200 -0.081 0.000 0.833 59 S CB 1.225 64.393 63.200 -0.053 0.000 1.151 59 S HN -0.045 nan 8.310 nan 0.000 0.485 60 V N 1.247 121.116 119.914 -0.076 0.000 2.427 60 V HA -0.055 4.059 4.120 -0.011 0.000 0.248 60 V C 2.986 179.094 176.094 0.023 0.000 1.051 60 V CA 2.393 64.660 62.300 -0.054 0.000 1.048 60 V CB -1.622 30.224 31.823 0.037 0.000 0.666 60 V HN 0.982 nan 8.190 nan 0.000 0.456 61 A N 0.220 123.065 122.820 0.042 0.000 1.877 61 A HA -0.137 4.176 4.320 -0.011 0.000 0.216 61 A C 2.429 180.032 177.584 0.031 0.000 1.186 61 A CA 2.149 54.227 52.037 0.069 0.000 0.620 61 A CB -0.846 18.174 19.000 0.032 0.000 0.822 61 A HN 0.566 nan 8.150 nan 0.000 0.443 62 A N -0.507 122.301 122.820 -0.019 0.000 1.972 62 A HA -0.143 4.170 4.320 -0.011 0.000 0.219 62 A C 2.210 179.753 177.584 -0.068 0.000 1.169 62 A CA 1.746 53.761 52.037 -0.036 0.000 0.635 62 A CB -0.477 18.498 19.000 -0.042 0.000 0.810 62 A HN 0.581 nan 8.150 nan 0.000 0.446 63 R N -1.452 118.963 120.500 -0.143 0.000 2.070 63 R HA -0.136 4.197 4.340 -0.011 0.000 0.233 63 R C 1.612 177.736 176.300 -0.293 0.000 1.137 63 R CA 2.045 57.979 56.100 -0.277 0.000 0.945 63 R CB -0.407 29.604 30.300 -0.482 0.000 0.845 63 R HN 0.437 nan 8.270 nan 0.000 0.430 64 F N 0.620 120.570 119.950 -0.001 0.000 2.407 64 F HA -0.023 4.493 4.527 -0.018 0.000 0.299 64 F C 2.473 178.221 175.800 -0.086 0.000 1.097 64 F CA 0.783 58.783 58.000 0.000 0.000 1.422 64 F CB -0.431 38.583 39.000 0.022 0.000 1.067 64 F HN 0.165 nan 8.300 nan 0.000 0.539 65 Q N 1.021 120.856 119.800 0.057 0.000 2.083 65 Q HA -0.093 4.240 4.340 -0.011 0.000 0.198 65 Q C 1.456 177.434 176.000 -0.037 0.000 0.969 65 Q CA 0.992 56.784 55.803 -0.019 0.000 0.838 65 Q CB -0.086 28.646 28.738 -0.011 0.000 0.900 65 Q HN 0.311 nan 8.270 nan 0.000 0.436 69 E N 1.852 122.034 120.200 -0.031 0.000 2.031 69 E HA -0.182 4.161 4.350 -0.011 0.000 0.193 69 E C 1.292 177.942 176.600 0.083 0.000 0.994 69 E CA 1.612 58.027 56.400 0.026 0.000 0.800 69 E CB 0.077 29.783 29.700 0.010 0.000 0.752 69 E HN 0.333 nan 8.360 nan 0.000 0.447 70 E N 0.137 120.403 120.200 0.111 0.000 2.150 70 E HA -0.180 4.163 4.350 -0.011 0.000 0.193 70 E C 1.900 178.612 176.600 0.188 0.000 0.985 70 E CA 0.573 57.050 56.400 0.129 0.000 0.814 70 E CB -0.191 29.586 29.700 0.129 0.000 0.752 70 E HN 0.185 nan 8.360 nan 0.000 0.466 71 F N 2.687 122.721 119.950 0.140 0.000 2.126 71 F HA -0.209 4.311 4.527 -0.013 0.000 0.299 71 F C 1.696 177.582 175.800 0.143 0.000 1.096 71 F CA 1.573 59.692 58.000 0.199 0.000 1.255 71 F CB 0.014 39.249 39.000 0.393 0.000 0.997 71 F HN -0.105 nan 8.300 nan 0.000 0.479 72 D N 0.019 120.504 120.400 0.142 0.000 2.178 72 D HA -0.120 4.513 4.640 -0.011 0.000 0.202 72 D C 2.082 178.360 176.300 -0.036 0.000 0.974 72 D CA 1.112 55.126 54.000 0.024 0.000 0.841 72 D CB -0.086 40.764 40.800 0.084 0.000 0.953 72 D HN 0.399 nan 8.370 nan 0.000 0.478 73 K N 0.296 120.693 120.400 -0.005 0.000 2.029 73 K HA 0.103 4.416 4.320 -0.011 0.000 0.205 73 K C 2.116 178.698 176.600 -0.029 0.000 1.042 73 K CA 0.685 56.966 56.287 -0.009 0.000 0.949 73 K CB 0.214 32.724 32.500 0.016 0.000 0.740 73 K HN 0.182 nan 8.250 nan 0.000 0.442 74 I N -2.645 117.913 120.570 -0.019 0.000 4.082 74 I HA 0.359 4.523 4.170 -0.011 0.000 0.337 74 I C 0.496 176.584 176.117 -0.049 0.000 1.352 74 I CA -0.307 60.983 61.300 -0.018 0.000 1.097 74 I CB 0.396 38.409 38.000 0.022 0.000 1.048 74 I HN 0.198 nan 8.210 nan 0.000 0.393 78 R N 2.356 122.915 120.500 0.099 0.000 2.288 78 R HA 0.381 4.714 4.340 -0.011 0.000 0.326 78 R C -0.933 175.362 176.300 -0.008 0.000 0.959 78 R CA -0.587 55.536 56.100 0.038 0.000 0.834 78 R CB 2.293 32.623 30.300 0.049 0.000 1.157 78 R HN 0.454 nan 8.270 nan 0.000 0.470 79 T N 2.301 116.819 114.554 -0.060 0.000 2.895 79 T HA 0.527 4.870 4.350 -0.011 0.000 0.283 79 T C -0.443 174.206 174.700 -0.084 0.000 1.014 79 T CA -0.682 61.385 62.100 -0.055 0.000 1.037 79 T CB 1.673 70.513 68.868 -0.047 0.000 1.006 79 T HN 0.363 nan 8.240 nan 0.000 0.468 80 V N 0.157 120.052 119.914 -0.033 0.000 2.841 80 V HA 0.813 4.926 4.120 -0.011 0.000 0.310 80 V C -1.063 175.038 176.094 0.012 0.000 1.090 80 V CA -0.990 61.329 62.300 0.031 0.000 0.930 80 V CB 2.094 33.983 31.823 0.110 0.000 1.014 80 V HN 0.912 nan 8.190 nan 0.000 0.425 81 E N 1.941 122.164 120.200 0.040 0.000 2.331 81 E HA 0.676 5.020 4.350 -0.011 0.000 0.275 81 E C -0.483 176.130 176.600 0.022 0.000 0.895 81 E CA -0.744 55.646 56.400 -0.017 0.000 0.753 81 E CB 2.651 32.313 29.700 -0.063 0.000 1.216 81 E HN 1.118 nan 8.360 nan 0.000 0.434 82 G N 0.586 109.352 108.800 -0.057 0.000 2.371 82 G HA2 0.493 4.446 3.960 -0.011 0.000 0.326 82 G HA3 0.493 4.446 3.960 -0.011 0.000 0.326 82 G C -0.778 174.072 174.900 -0.083 0.000 1.127 82 G CA -0.434 44.631 45.100 -0.059 0.000 0.885 82 G HN 0.240 nan 8.290 nan 0.000 0.477 83 V N 3.154 123.041 119.914 -0.045 0.000 2.313 83 V HA 0.275 4.388 4.120 -0.011 0.000 0.278 83 V C -0.621 175.431 176.094 -0.070 0.000 1.017 83 V CA -0.629 61.632 62.300 -0.064 0.000 0.823 83 V CB 0.862 32.669 31.823 -0.027 0.000 1.010 83 V HN 0.476 nan 8.190 nan 0.000 0.443 84 L N 6.746 127.904 121.223 -0.108 0.000 2.275 84 L HA 0.579 4.912 4.340 -0.011 0.000 0.288 84 L C -0.114 176.686 176.870 -0.116 0.000 1.046 84 L CA 0.137 54.918 54.840 -0.098 0.000 0.805 84 L CB 1.188 43.162 42.059 -0.142 0.000 1.193 84 L HN 0.428 nan 8.230 nan 0.000 0.426 85 I N 4.067 124.581 120.570 -0.094 0.000 2.474 85 I HA 0.734 4.897 4.170 -0.011 0.000 0.294 85 I C -0.018 176.049 176.117 -0.083 0.000 1.005 85 I CA -0.909 60.319 61.300 -0.121 0.000 1.113 85 I CB 1.950 39.835 38.000 -0.191 0.000 1.289 85 I HN 0.434 nan 8.210 nan 0.000 0.436 86 V N 1.847 121.727 119.914 -0.057 0.000 3.084 86 V HA 0.764 4.878 4.120 -0.011 0.000 0.311 86 V C -1.285 174.867 176.094 0.096 0.000 1.311 86 V CA -0.588 61.734 62.300 0.036 0.000 1.062 86 V CB 2.032 33.850 31.823 -0.008 0.000 1.113 86 V HN 0.995 nan 8.190 nan 0.000 0.468 87 H N -1.480 117.611 119.070 0.035 0.000 3.037 87 H HA 0.830 5.379 4.556 -0.012 0.000 0.355 87 H C -1.299 173.973 175.328 -0.093 0.000 1.263 87 H CA -0.359 55.714 56.048 0.041 0.000 1.129 87 H CB 1.961 31.855 29.762 0.220 0.000 1.861 87 H HN 0.971 nan 8.280 nan 0.000 0.546 88 E N 1.550 121.697 120.200 -0.088 0.000 2.281 88 E HA 0.218 4.561 4.350 -0.011 0.000 0.266 88 E C -1.075 175.530 176.600 0.010 0.000 0.893 88 E CA -0.840 55.393 56.400 -0.277 0.000 0.798 88 E CB 0.530 29.913 29.700 -0.528 0.000 1.245 88 E HN 0.997 nan 8.360 nan 0.000 0.410 89 H N 1.672 120.851 119.070 0.182 0.000 2.819 89 H HA -0.255 4.294 4.556 -0.011 0.000 0.315 89 H C 0.564 175.899 175.328 0.012 0.000 1.242 89 H CA 0.492 56.605 56.048 0.109 0.000 1.157 89 H CB -1.688 28.119 29.762 0.075 0.000 1.451 89 H HN 0.826 nan 8.280 nan 0.000 0.430 90 R N -1.065 119.461 120.500 0.044 0.000 3.770 90 R HA -0.183 4.150 4.340 -0.011 0.000 0.305 90 R C -0.436 175.440 176.300 -0.707 0.000 1.184 90 R CA 1.630 57.278 56.100 -0.755 0.000 0.823 90 R CB -2.576 27.320 30.300 -0.673 0.000 1.285 90 R HN 0.503 nan 8.270 nan 0.000 0.499 91 L N -0.292 120.885 121.223 -0.078 0.000 2.343 91 L HA 0.529 4.862 4.340 -0.011 0.000 0.278 91 L C -2.453 174.580 176.870 0.271 0.000 0.996 91 L CA -2.510 52.381 54.840 0.085 0.000 0.831 91 L CB 2.649 44.826 42.059 0.198 0.000 1.232 91 L HN -0.018 nan 8.230 nan 0.000 0.413 92 P HA 0.107 nan 4.420 nan 0.000 0.268 92 P C -1.252 176.053 177.300 0.008 0.000 1.204 92 P CA 0.157 63.278 63.100 0.035 0.000 0.768 92 P CB 0.402 31.956 31.700 -0.243 0.000 0.842 93 H N 0.038 119.019 119.070 -0.148 0.000 2.717 93 H HA 0.467 5.016 4.556 -0.012 0.000 0.366 93 H C -0.677 174.536 175.328 -0.193 0.000 1.132 93 H CA -0.760 55.178 56.048 -0.183 0.000 1.180 93 H CB 1.214 30.885 29.762 -0.153 0.000 1.678 93 H HN 0.015 nan 8.280 nan 0.000 0.537 94 V N 4.194 124.035 119.914 -0.122 0.000 2.427 94 V HA 0.211 4.324 4.120 -0.011 0.000 0.286 94 V C 0.147 176.147 176.094 -0.157 0.000 1.034 94 V CA -0.802 61.408 62.300 -0.150 0.000 0.893 94 V CB 1.257 32.970 31.823 -0.184 0.000 0.982 94 V HN 0.543 nan 8.190 nan 0.000 0.452 95 L N 6.158 127.280 121.223 -0.169 0.000 2.367 95 L HA 0.457 4.791 4.340 -0.011 0.000 0.275 95 L C -0.377 176.381 176.870 -0.187 0.000 1.129 95 L CA 0.136 54.860 54.840 -0.194 0.000 0.839 95 L CB 0.411 42.305 42.059 -0.276 0.000 1.133 95 L HN 0.434 nan 8.230 nan 0.000 0.453 96 L N 4.179 125.311 121.223 -0.152 0.000 2.350 96 L HA 0.583 4.917 4.340 -0.011 0.000 0.260 96 L C -0.714 176.099 176.870 -0.095 0.000 1.015 96 L CA -0.773 54.002 54.840 -0.108 0.000 0.821 96 L CB 2.471 44.506 42.059 -0.039 0.000 1.370 96 L HN 0.436 nan 8.230 nan 0.000 0.416 97 L N 1.825 122.962 121.223 -0.145 0.000 2.280 97 L HA 0.435 4.768 4.340 -0.011 0.000 0.287 97 L C -0.343 176.327 176.870 -0.333 0.000 1.023 97 L CA -0.249 54.440 54.840 -0.251 0.000 0.819 97 L CB 1.620 43.446 42.059 -0.388 0.000 1.212 97 L HN 0.580 nan 8.230 nan 0.000 0.420 98 Q N 2.669 122.295 119.800 -0.290 0.000 2.296 98 Q HA 0.300 4.633 4.340 -0.011 0.000 0.257 98 Q C -0.283 175.421 176.000 -0.494 0.000 0.942 98 Q CA -0.491 54.999 55.803 -0.521 0.000 0.939 98 Q CB 1.344 29.828 28.738 -0.422 0.000 1.198 98 Q HN 0.609 nan 8.270 nan 0.000 0.429 99 L N 3.025 123.896 121.223 -0.586 0.000 2.701 99 L HA 0.496 4.829 4.340 -0.011 0.000 0.238 99 L C 0.525 177.335 176.870 -0.101 0.000 1.106 99 L CA 0.468 55.117 54.840 -0.318 0.000 0.898 99 L CB 1.203 43.044 42.059 -0.363 0.000 1.188 99 L HN 0.688 nan 8.230 nan 0.000 0.508 100 G N -2.694 105.997 108.800 -0.183 0.000 2.645 100 G HA2 0.361 4.314 3.960 -0.011 0.000 0.292 100 G HA3 0.361 4.314 3.960 -0.011 0.000 0.292 100 G C 0.241 175.017 174.900 -0.207 0.000 1.415 100 G CA 0.190 45.233 45.100 -0.095 0.000 0.785 100 G HN -0.225 nan 8.290 nan 0.000 0.483 101 T N 0.042 114.525 114.554 -0.119 0.000 2.699 101 T HA -0.124 4.219 4.350 -0.011 0.000 0.268 101 T C 2.078 176.702 174.700 -0.126 0.000 1.036 101 T CA 2.499 64.537 62.100 -0.103 0.000 1.147 101 T CB -0.287 68.551 68.868 -0.049 0.000 0.862 101 T HN 1.016 nan 8.240 nan 0.000 0.446 102 T N -1.623 112.863 114.554 -0.113 0.000 3.288 102 T HA 0.399 4.742 4.350 -0.011 0.000 0.293 102 T C -0.452 174.233 174.700 -0.025 0.000 1.008 102 T CA -0.694 61.372 62.100 -0.056 0.000 0.929 102 T CB -0.349 68.503 68.868 -0.027 0.000 1.152 102 T HN 0.097 nan 8.240 nan 0.000 0.517 103 F N 2.385 122.085 119.950 -0.416 0.000 2.375 103 F HA 0.765 5.288 4.527 -0.007 0.000 0.361 103 F C -1.768 173.697 175.800 -0.558 0.000 1.117 103 F CA -2.861 54.934 58.000 -0.342 0.000 1.037 103 F CB 0.530 39.373 39.000 -0.262 0.000 1.192 103 F HN 0.090 nan 8.300 nan 0.000 0.452 104 F N 5.148 124.920 119.950 -0.298 0.000 2.563 104 F HA 0.603 5.124 4.527 -0.010 0.000 0.316 104 F C -0.468 175.059 175.800 -0.456 0.000 1.076 104 F CA -0.823 56.955 58.000 -0.370 0.000 0.921 104 F CB 2.261 41.233 39.000 -0.047 0.000 1.209 104 F HN 0.413 nan 8.300 nan 0.000 0.462 105 K N 1.696 121.917 120.400 -0.299 0.000 2.533 105 K HA 0.749 5.062 4.320 -0.011 0.000 0.272 105 K C -1.981 174.496 176.600 -0.205 0.000 0.985 105 K CA -0.935 55.183 56.287 -0.281 0.000 0.876 105 K CB 2.229 34.465 32.500 -0.441 0.000 1.452 105 K HN 0.608 nan 8.250 nan 0.000 0.439 106 L N 1.783 122.905 121.223 -0.168 0.000 2.379 106 L HA 0.469 4.802 4.340 -0.011 0.000 0.269 106 L C -1.997 174.775 176.870 -0.163 0.000 1.084 106 L CA -2.235 52.511 54.840 -0.157 0.000 0.802 106 L CB 1.312 43.291 42.059 -0.133 0.000 1.175 106 L HN 0.600 nan 8.230 nan 0.000 0.448 107 P HA 0.312 nan 4.420 nan 0.000 0.276 107 P C -0.280 176.930 177.300 -0.151 0.000 1.230 107 P CA 0.173 63.175 63.100 -0.165 0.000 0.776 107 P CB 1.502 33.070 31.700 -0.219 0.000 0.888 108 G N 0.614 109.344 108.800 -0.117 0.000 2.356 108 G HA2 0.509 4.462 3.960 -0.011 0.000 0.266 108 G HA3 0.509 4.462 3.960 -0.011 0.000 0.266 108 G C -0.803 174.060 174.900 -0.061 0.000 1.312 108 G CA 0.188 45.230 45.100 -0.097 0.000 0.922 108 G HN 0.818 nan 8.290 nan 0.000 0.480 109 G N -1.341 107.431 108.800 -0.046 0.000 2.360 109 G HA2 0.506 4.460 3.960 -0.011 0.000 0.276 109 G HA3 0.506 4.460 3.960 -0.011 0.000 0.276 109 G C -1.595 173.295 174.900 -0.016 0.000 1.256 109 G CA -0.164 44.921 45.100 -0.025 0.000 0.890 109 G HN 0.749 nan 8.290 nan 0.000 0.486 110 E N 0.239 120.437 120.200 -0.002 0.000 2.227 110 E HA 0.520 4.863 4.350 -0.011 0.000 0.282 110 E C -0.040 176.565 176.600 0.009 0.000 1.015 110 E CA -0.321 56.084 56.400 0.009 0.000 0.823 110 E CB 1.767 31.481 29.700 0.023 0.000 1.081 110 E HN 0.341 nan 8.360 nan 0.000 0.396 111 L N 2.806 124.036 121.223 0.012 0.000 2.439 111 L HA 0.221 4.554 4.340 -0.011 0.000 0.261 111 L C 0.557 177.442 176.870 0.024 0.000 1.153 111 L CA -0.699 54.149 54.840 0.014 0.000 0.808 111 L CB 0.448 42.517 42.059 0.016 0.000 1.126 111 L HN 0.479 nan 8.230 nan 0.000 0.460 112 N N 1.194 119.906 118.700 0.021 0.000 2.515 112 N HA 0.301 5.034 4.740 -0.011 0.000 0.279 112 N C -2.392 173.136 175.510 0.030 0.000 1.164 112 N CA -1.405 51.660 53.050 0.025 0.000 0.982 112 N CB 0.607 39.106 38.487 0.020 0.000 1.170 112 N HN 0.260 nan 8.380 nan 0.000 0.474 113 P HA 0.042 nan 4.420 nan 0.000 0.262 113 P C 0.803 178.121 177.300 0.030 0.000 1.182 113 P CA 0.766 63.887 63.100 0.034 0.000 0.761 113 P CB 0.269 31.987 31.700 0.029 0.000 0.795 114 G N 1.775 110.596 108.800 0.035 0.000 2.212 114 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.266 114 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.266 114 G C 0.273 175.191 174.900 0.030 0.000 0.978 114 G CA 0.157 45.276 45.100 0.033 0.000 0.632 114 G HN 0.644 nan 8.290 nan 0.000 0.537 115 E N 0.981 121.198 120.200 0.028 0.000 2.360 115 E HA 0.383 4.726 4.350 -0.011 0.000 0.269 115 E C 0.042 176.655 176.600 0.023 0.000 1.022 115 E CA -0.325 56.088 56.400 0.021 0.000 0.887 115 E CB 0.305 30.014 29.700 0.016 0.000 0.990 115 E HN 0.262 nan 8.360 nan 0.000 0.426 116 D N 3.379 123.788 120.400 0.015 0.000 2.425 116 D HA -0.052 4.581 4.640 -0.011 0.000 0.247 116 D C 0.748 177.045 176.300 -0.005 0.000 1.147 116 D CA 0.385 54.392 54.000 0.013 0.000 0.879 116 D CB 0.874 41.676 40.800 0.004 0.000 1.179 116 D HN 0.470 nan 8.370 nan 0.000 0.456 117 E N 1.854 122.062 120.200 0.013 0.000 2.048 117 E HA -0.231 4.112 4.350 -0.011 0.000 0.202 117 E C 1.990 178.495 176.600 -0.158 0.000 1.021 117 E CA 1.435 57.838 56.400 0.004 0.000 0.825 117 E CB -0.099 29.686 29.700 0.142 0.000 0.756 117 E HN 0.386 nan 8.360 nan 0.000 0.454 118 V N 1.783 121.545 119.914 -0.253 0.000 2.358 118 V HA -0.202 3.911 4.120 -0.011 0.000 0.246 118 V C 2.199 178.170 176.094 -0.205 0.000 1.047 118 V CA 1.712 63.781 62.300 -0.386 0.000 1.035 118 V CB -0.498 31.138 31.823 -0.313 0.000 0.658 118 V HN 0.182 nan 8.190 nan 0.000 0.452 119 E N 0.870 121.006 120.200 -0.107 0.000 2.110 119 E HA -0.131 4.212 4.350 -0.011 0.000 0.193 119 E C 2.352 178.921 176.600 -0.051 0.000 0.988 119 E CA 1.418 57.786 56.400 -0.053 0.000 0.804 119 E CB -0.770 28.917 29.700 -0.022 0.000 0.745 119 E HN 0.608 nan 8.360 nan 0.000 0.458 120 G N 1.360 110.123 108.800 -0.061 0.000 2.402 120 G HA2 -0.219 3.734 3.960 -0.011 0.000 0.216 120 G HA3 -0.219 3.734 3.960 -0.011 0.000 0.216 120 G C 1.602 176.455 174.900 -0.077 0.000 1.162 120 G CA 0.675 45.747 45.100 -0.048 0.000 0.777 120 G HN 0.240 nan 8.290 nan 0.000 0.539 121 L N 0.736 121.881 121.223 -0.130 0.000 2.046 121 L HA 0.065 4.398 4.340 -0.011 0.000 0.208 121 L C 2.679 179.425 176.870 -0.208 0.000 1.077 121 L CA 1.895 56.632 54.840 -0.172 0.000 0.747 121 L CB -0.574 41.337 42.059 -0.247 0.000 0.896 121 L HN 0.147 nan 8.230 nan 0.000 0.432 122 K N -0.801 119.507 120.400 -0.154 0.000 2.063 122 K HA -0.227 4.086 4.320 -0.011 0.000 0.208 122 K C 2.267 178.866 176.600 -0.002 0.000 1.048 122 K CA 1.698 57.946 56.287 -0.066 0.000 0.928 122 K CB -0.286 32.270 32.500 0.093 0.000 0.713 122 K HN 0.332 nan 8.250 nan 0.000 0.442 123 R N 1.278 121.775 120.500 -0.004 0.000 2.073 123 R HA -0.076 4.258 4.340 -0.011 0.000 0.234 123 R C 0.956 177.251 176.300 -0.007 0.000 1.134 123 R CA 0.732 56.844 56.100 0.020 0.000 0.952 123 R CB -0.315 29.989 30.300 0.008 0.000 0.850 123 R HN 0.019 nan 8.270 nan 0.000 0.433 127 E N 1.077 121.326 120.200 0.081 0.000 2.118 127 E HA -0.015 4.328 4.350 -0.011 0.000 0.195 127 E C 1.676 178.289 176.600 0.022 0.000 0.992 127 E CA 1.366 57.789 56.400 0.038 0.000 0.804 127 E CB -0.038 29.668 29.700 0.011 0.000 0.741 127 E HN 0.534 nan 8.360 nan 0.000 0.458 128 I N -0.207 120.374 120.570 0.018 0.000 2.494 128 I HA -0.117 4.046 4.170 -0.011 0.000 0.250 128 I C 1.822 177.969 176.117 0.049 0.000 1.112 128 I CA 0.758 62.063 61.300 0.008 0.000 1.438 128 I CB 0.235 38.237 38.000 0.004 0.000 1.111 128 I HN 0.044 nan 8.210 nan 0.000 0.431 129 L N 0.035 121.332 121.223 0.123 0.000 2.817 129 L HA 0.336 4.669 4.340 -0.011 0.000 0.248 129 L C 1.192 178.314 176.870 0.420 0.000 1.133 129 L CA -0.360 54.634 54.840 0.256 0.000 0.935 129 L CB 0.110 42.306 42.059 0.230 0.000 1.266 129 L HN 0.094 nan 8.230 nan 0.000 0.535 130 G N 1.239 110.263 108.800 0.372 0.000 2.353 130 G HA2 0.122 4.075 3.960 -0.011 0.000 0.239 130 G HA3 0.122 4.075 3.960 -0.011 0.000 0.239 130 G C 0.366 175.370 174.900 0.173 0.000 1.295 130 G CA -0.217 45.069 45.100 0.311 0.000 0.884 130 G HN 0.194 nan 8.290 nan 0.000 0.537 137 Q N 1.078 120.743 119.800 -0.225 0.000 2.309 137 Q HA 0.695 5.028 4.340 -0.011 0.000 0.264 137 Q C 0.037 175.766 176.000 -0.450 0.000 1.008 137 Q CA -0.003 55.550 55.803 -0.416 0.000 0.853 137 Q CB 2.383 30.713 28.738 -0.679 0.000 1.314 137 Q HN 1.124 nan 8.270 nan 0.000 0.448 138 D N 2.599 122.755 120.400 -0.407 0.000 2.464 138 D HA 0.311 4.944 4.640 -0.011 0.000 0.243 138 D C -1.143 175.028 176.300 -0.214 0.000 1.104 138 D CA -0.606 53.250 54.000 -0.241 0.000 0.883 138 D CB 0.274 41.005 40.800 -0.115 0.000 1.050 138 D HN 0.398 nan 8.370 nan 0.000 0.524 139 W N 1.221 122.527 121.300 0.010 0.000 2.210 139 W HA 0.401 5.054 4.660 -0.011 0.000 0.330 139 W C 0.274 176.795 176.519 0.003 0.000 1.334 139 W CA -0.716 56.637 57.345 0.014 0.000 1.227 139 W CB 0.973 30.436 29.460 0.005 0.000 1.178 139 W HN 0.302 nan 8.180 nan 0.000 0.560 140 V N 6.142 126.206 119.914 0.251 0.000 2.333 140 V HA 0.319 4.432 4.120 -0.011 0.000 0.274 140 V C 0.013 176.188 176.094 0.134 0.000 1.028 140 V CA -0.719 61.670 62.300 0.148 0.000 0.851 140 V CB 0.261 32.154 31.823 0.116 0.000 1.000 140 V HN 0.361 nan 8.190 nan 0.000 0.456 141 I N 4.390 125.007 120.570 0.080 0.000 2.495 141 I HA 0.432 4.595 4.170 -0.011 0.000 0.277 141 I C -0.255 175.885 176.117 0.039 0.000 1.045 141 I CA -0.087 61.232 61.300 0.033 0.000 1.135 141 I CB 1.547 39.491 38.000 -0.093 0.000 1.241 141 I HN 0.491 nan 8.210 nan 0.000 0.469 142 D N 3.389 123.844 120.400 0.092 0.000 2.500 142 D HA 0.177 4.810 4.640 -0.011 0.000 0.217 142 D C -0.546 175.855 176.300 0.168 0.000 1.159 142 D CA 0.193 54.259 54.000 0.110 0.000 0.828 142 D CB 0.982 41.837 40.800 0.092 0.000 1.039 142 D HN 0.472 nan 8.370 nan 0.000 0.512 143 D N 0.197 120.732 120.400 0.225 0.000 2.757 143 D HA 0.194 4.828 4.640 -0.011 0.000 0.249 143 D C -0.948 175.551 176.300 0.331 0.000 1.168 143 D CA -0.480 53.681 54.000 0.269 0.000 0.870 143 D CB 2.185 43.151 40.800 0.277 0.000 1.411 143 D HN -0.105 nan 8.370 nan 0.000 0.525 144 C N 3.701 123.138 119.300 0.229 0.000 2.347 144 C HA 0.535 4.988 4.460 -0.011 0.000 0.353 144 C C 1.451 176.456 174.990 0.025 0.000 1.273 144 C CA -0.468 58.540 59.018 -0.017 0.000 1.861 144 C CB -1.204 26.481 27.740 -0.092 0.000 2.420 144 C HN 0.819 nan 8.230 nan 0.000 0.542 145 I N 3.769 124.328 120.570 -0.019 0.000 4.070 145 I HA 0.561 4.724 4.170 -0.011 0.000 0.328 145 I C 0.697 176.833 176.117 0.031 0.000 1.298 145 I CA 0.348 61.700 61.300 0.087 0.000 1.173 145 I CB 0.001 38.119 38.000 0.196 0.000 1.051 145 I HN 0.758 nan 8.210 nan 0.000 0.409 146 G N 0.760 109.529 108.800 -0.052 0.000 2.368 146 G HA2 0.335 4.288 3.960 -0.011 0.000 0.293 146 G HA3 0.335 4.288 3.960 -0.011 0.000 0.293 146 G C -2.247 172.597 174.900 -0.092 0.000 1.467 146 G CA -0.698 44.385 45.100 -0.029 0.000 0.804 146 G HN 0.078 nan 8.290 nan 0.000 0.535 147 N N -0.755 117.859 118.700 -0.143 0.000 2.264 147 N HA 0.574 5.307 4.740 -0.011 0.000 0.288 147 N C -1.846 173.387 175.510 -0.462 0.000 1.094 147 N CA -0.298 52.564 53.050 -0.314 0.000 0.817 147 N CB 2.489 40.697 38.487 -0.465 0.000 1.604 147 N HN 0.508 nan 8.380 nan 0.000 0.473 148 W N 0.929 121.934 121.300 -0.493 0.000 2.915 148 W HA 0.547 5.201 4.660 -0.011 0.000 0.337 148 W C -0.723 175.609 176.519 -0.312 0.000 1.102 148 W CA -0.511 56.691 57.345 -0.238 0.000 1.224 148 W CB 1.559 30.948 29.460 -0.119 0.000 1.416 148 W HN 0.230 nan 8.180 nan 0.000 0.503 149 W N 2.561 124.001 121.300 0.233 0.000 2.736 149 W HA 0.499 5.152 4.660 -0.012 0.000 0.335 149 W C -0.265 176.344 176.519 0.150 0.000 1.059 149 W CA -1.289 56.149 57.345 0.156 0.000 1.226 149 W CB 2.208 31.690 29.460 0.036 0.000 1.416 149 W HN 0.072 nan 8.180 nan 0.000 0.505 150 R N 4.690 125.380 120.500 0.317 0.000 2.239 150 R HA 0.207 4.540 4.340 -0.011 0.000 0.332 150 R C -1.448 174.920 176.300 0.112 0.000 0.988 150 R CA -1.442 54.772 56.100 0.189 0.000 0.859 150 R CB 1.562 31.941 30.300 0.132 0.000 1.148 150 R HN 0.076 nan 8.270 nan 0.000 0.482 151 P HA -0.092 nan 4.420 nan 0.000 0.219 151 P C -0.603 176.593 177.300 -0.173 0.000 1.150 151 P CA 0.990 64.083 63.100 -0.011 0.000 0.814 151 P CB 0.408 32.122 31.700 0.024 0.000 0.787 152 N N -1.066 117.523 118.700 -0.185 0.000 2.701 152 N HA 0.246 4.979 4.740 -0.011 0.000 0.290 152 N C -0.524 174.757 175.510 -0.382 0.000 1.338 152 N CA -0.675 52.169 53.050 -0.344 0.000 0.799 152 N CB 0.324 38.706 38.487 -0.176 0.000 1.491 152 N HN -0.171 nan 8.380 nan 0.000 0.540 153 F N 1.202 121.056 119.950 -0.161 0.000 2.733 153 F HA 0.286 4.810 4.527 -0.005 0.000 0.344 153 F C 0.525 175.936 175.800 -0.648 0.000 1.179 153 F CA 0.069 57.952 58.000 -0.196 0.000 1.316 153 F CB -0.519 38.414 39.000 -0.112 0.000 1.577 153 F HN 0.108 nan 8.300 nan 0.000 0.591 154 E N -0.281 119.650 120.200 -0.448 0.000 2.433 154 E HA 0.281 4.624 4.350 -0.011 0.000 0.273 154 E C -1.990 174.462 176.600 -0.247 0.000 0.950 154 E CA -2.043 54.008 56.400 -0.582 0.000 0.796 154 E CB 1.744 31.291 29.700 -0.255 0.000 1.330 154 E HN -0.122 nan 8.360 nan 0.000 0.455 155 P HA -0.048 nan 4.420 nan 0.000 0.217 155 P C -2.174 175.137 177.300 0.019 0.000 1.150 155 P CA 0.953 64.122 63.100 0.115 0.000 0.832 155 P CB -0.863 30.888 31.700 0.086 0.000 0.787 156 P HA -0.025 nan 4.420 nan 0.000 0.264 156 P C -0.497 176.687 177.300 -0.194 0.000 1.183 156 P CA 1.036 64.046 63.100 -0.150 0.000 0.763 156 P CB 0.535 32.173 31.700 -0.103 0.000 0.807 157 Q N 1.585 121.176 119.800 -0.348 0.000 2.423 157 Q HA 0.570 4.903 4.340 -0.011 0.000 0.278 157 Q C -1.179 174.638 176.000 -0.305 0.000 1.097 157 Q CA -0.618 55.102 55.803 -0.139 0.000 0.809 157 Q CB 2.255 31.026 28.738 0.055 0.000 1.391 157 Q HN 0.426 nan 8.270 nan 0.000 0.428 158 Y N -0.133 120.320 120.300 0.255 0.000 2.545 158 Y HA 0.338 4.881 4.550 -0.012 0.000 0.348 158 Y C -1.915 173.799 175.900 -0.310 0.000 1.002 158 Y CA -2.261 55.775 58.100 -0.108 0.000 1.039 158 Y CB 1.694 39.769 38.460 -0.642 0.000 1.271 158 Y HN 0.476 nan 8.280 nan 0.000 0.467 159 P HA 0.013 nan 4.420 nan 0.000 0.255 159 P C -1.315 176.007 177.300 0.036 0.000 1.357 159 P CA 0.748 63.416 63.100 -0.719 0.000 0.839 159 P CB -0.283 30.849 31.700 -0.947 0.000 1.356 160 Y N -3.122 117.281 120.300 0.172 0.000 2.689 160 Y HA 0.532 5.076 4.550 -0.010 0.000 0.333 160 Y C -0.734 175.020 175.900 -0.243 0.000 1.208 160 Y CA -1.897 56.171 58.100 -0.054 0.000 1.055 160 Y CB 0.344 38.731 38.460 -0.122 0.000 1.304 160 Y HN -0.375 nan 8.280 nan 0.000 0.455 161 I N 3.516 123.793 120.570 -0.489 0.000 2.337 161 I HA 0.314 4.477 4.170 -0.011 0.000 0.291 161 I C -2.270 173.763 176.117 -0.139 0.000 1.046 161 I CA -1.754 59.220 61.300 -0.542 0.000 1.324 161 I CB 0.814 38.344 38.000 -0.783 0.000 1.409 161 I HN 0.381 nan 8.210 nan 0.000 0.494 162 P HA -0.002 nan 4.420 nan 0.000 0.267 162 P C -0.309 176.939 177.300 -0.087 0.000 1.201 162 P CA -0.217 62.846 63.100 -0.062 0.000 0.775 162 P CB 0.521 32.086 31.700 -0.226 0.000 0.854 163 A N 1.938 124.713 122.820 -0.075 0.000 2.540 163 A HA 0.367 4.680 4.320 -0.011 0.000 0.239 163 A C 1.296 178.831 177.584 -0.083 0.000 1.061 163 A CA 1.129 53.113 52.037 -0.088 0.000 0.758 163 A CB -1.668 17.280 19.000 -0.087 0.000 0.991 163 A HN 1.017 nan 8.150 nan 0.000 0.502 164 H N -0.133 118.891 119.070 -0.078 0.000 3.237 164 H HA -0.156 4.393 4.556 -0.011 0.000 0.231 164 H C 0.016 175.305 175.328 -0.065 0.000 1.148 164 H CA 1.031 57.041 56.048 -0.064 0.000 1.155 164 H CB -2.574 27.155 29.762 -0.054 0.000 1.210 164 H HN 0.859 nan 8.280 nan 0.000 0.317 165 I N 3.261 123.781 120.570 -0.084 0.000 2.337 165 I HA 0.301 4.464 4.170 -0.011 0.000 0.285 165 I C 1.611 177.678 176.117 -0.083 0.000 1.041 165 I CA 0.694 61.943 61.300 -0.084 0.000 1.199 165 I CB 0.642 38.577 38.000 -0.108 0.000 1.370 165 I HN 0.657 nan 8.210 nan 0.000 0.470 166 T N 1.634 116.161 114.554 -0.046 0.000 3.040 166 T HA 0.222 4.565 4.350 -0.011 0.000 0.250 166 T C 0.736 175.445 174.700 0.014 0.000 1.058 166 T CA 0.076 62.159 62.100 -0.029 0.000 0.988 166 T CB 0.341 69.201 68.868 -0.013 0.000 0.993 166 T HN 0.232 nan 8.240 nan 0.000 0.519 167 K N 2.459 122.879 120.400 0.034 0.000 2.920 167 K HA 0.382 4.696 4.320 -0.011 0.000 0.175 167 K C -3.159 173.489 176.600 0.079 0.000 1.099 167 K CA -1.779 54.584 56.287 0.125 0.000 0.939 167 K CB 1.507 34.139 32.500 0.220 0.000 1.148 167 K HN 0.228 nan 8.250 nan 0.000 0.613 168 P HA 0.094 nan 4.420 nan 0.000 0.269 168 P C 0.736 178.066 177.300 0.051 0.000 1.209 168 P CA -0.228 62.911 63.100 0.064 0.000 0.776 168 P CB 0.914 32.744 31.700 0.216 0.000 0.876 169 K N 1.059 121.357 120.400 -0.169 0.000 2.228 169 K HA 0.005 4.318 4.320 -0.011 0.000 0.202 169 K C 0.656 177.303 176.600 0.080 0.000 1.051 169 K CA 1.040 57.141 56.287 -0.311 0.000 0.960 169 K CB 0.223 32.269 32.500 -0.757 0.000 0.743 169 K HN 0.586 nan 8.250 nan 0.000 0.458 170 E N -0.184 120.102 120.200 0.144 0.000 2.343 170 E HA 0.161 4.504 4.350 -0.011 0.000 0.278 170 E C -1.663 175.081 176.600 0.240 0.000 0.910 170 E CA -0.548 55.969 56.400 0.194 0.000 0.757 170 E CB 1.622 31.409 29.700 0.146 0.000 1.218 170 E HN 0.188 nan 8.360 nan 0.000 0.435 171 H N 3.845 122.940 119.070 0.042 0.000 2.727 171 H HA 0.369 4.918 4.556 -0.012 0.000 0.330 171 H C -1.361 173.857 175.328 -0.183 0.000 0.986 171 H CA -0.862 55.078 56.048 -0.181 0.000 1.251 171 H CB 1.341 31.050 29.762 -0.087 0.000 1.493 171 H HN 0.312 nan 8.280 nan 0.000 0.515 172 K N 5.158 125.442 120.400 -0.192 0.000 2.235 172 K HA 0.256 4.569 4.320 -0.011 0.000 0.266 172 K C -1.151 175.246 176.600 -0.339 0.000 0.980 172 K CA -0.798 55.351 56.287 -0.230 0.000 0.849 172 K CB 1.162 33.614 32.500 -0.079 0.000 1.098 172 K HN 0.519 nan 8.250 nan 0.000 0.445 173 K N 5.320 125.491 120.400 -0.382 0.000 2.323 173 K HA 0.371 4.684 4.320 -0.011 0.000 0.259 173 K C -1.153 175.249 176.600 -0.331 0.000 0.947 173 K CA -0.621 55.425 56.287 -0.400 0.000 0.819 173 K CB 0.884 33.105 32.500 -0.465 0.000 1.109 173 K HN 0.513 nan 8.250 nan 0.000 0.429 174 L N 5.027 126.037 121.223 -0.354 0.000 2.295 174 L HA 0.535 4.869 4.340 -0.011 0.000 0.285 174 L C -0.821 175.805 176.870 -0.407 0.000 1.035 174 L CA -0.836 53.867 54.840 -0.228 0.000 0.806 174 L CB 0.731 42.753 42.059 -0.062 0.000 1.214 174 L HN 0.540 nan 8.230 nan 0.000 0.426 175 F N 2.448 122.391 119.950 -0.011 0.000 2.546 175 F HA 0.459 4.979 4.527 -0.012 0.000 0.320 175 F C -0.210 175.583 175.800 -0.012 0.000 1.076 175 F CA -0.847 57.155 58.000 0.002 0.000 0.928 175 F CB 1.963 40.953 39.000 -0.017 0.000 1.189 175 F HN 0.184 nan 8.300 nan 0.000 0.465 176 L N 3.461 124.803 121.223 0.199 0.000 2.265 176 L HA 0.607 4.940 4.340 -0.011 0.000 0.288 176 L C -0.959 175.953 176.870 0.070 0.000 1.058 176 L CA -0.387 54.487 54.840 0.057 0.000 0.809 176 L CB 0.834 42.845 42.059 -0.081 0.000 1.179 176 L HN 0.358 nan 8.230 nan 0.000 0.429 177 V N 5.809 125.748 119.914 0.042 0.000 2.328 177 V HA 0.352 4.465 4.120 -0.011 0.000 0.278 177 V C 0.062 176.218 176.094 0.103 0.000 1.021 177 V CA -0.623 61.722 62.300 0.075 0.000 0.838 177 V CB 1.009 32.853 31.823 0.035 0.000 0.999 177 V HN 0.754 nan 8.190 nan 0.000 0.447 178 Q N 4.540 124.415 119.800 0.125 0.000 2.296 178 Q HA 0.481 4.814 4.340 -0.011 0.000 0.262 178 Q C -0.648 175.477 176.000 0.209 0.000 0.981 178 Q CA -0.083 55.804 55.803 0.140 0.000 0.905 178 Q CB 1.303 30.113 28.738 0.121 0.000 1.186 178 Q HN 0.606 nan 8.270 nan 0.000 0.399 179 L N 1.855 123.219 121.223 0.235 0.000 2.399 179 L HA 0.347 4.681 4.340 -0.011 0.000 0.265 179 L C 0.821 177.865 176.870 0.289 0.000 1.089 179 L CA -0.520 54.489 54.840 0.283 0.000 0.802 179 L CB 0.719 42.941 42.059 0.270 0.000 1.180 179 L HN 0.683 nan 8.230 nan 0.000 0.454 180 Q N 0.605 120.510 119.800 0.175 0.000 2.407 180 Q HA 0.073 4.406 4.340 -0.011 0.000 0.214 180 Q C 0.971 176.841 176.000 -0.217 0.000 1.043 180 Q CA 0.419 56.226 55.803 0.007 0.000 0.983 180 Q CB 0.119 28.814 28.738 -0.073 0.000 1.211 180 Q HN 0.781 nan 8.270 nan 0.000 0.564 181 E N -0.450 119.353 120.200 -0.662 0.000 2.085 181 E HA -0.054 4.289 4.350 -0.011 0.000 0.194 181 E C 0.522 176.694 176.600 -0.714 0.000 0.994 181 E CA 1.857 57.489 56.400 -1.280 0.000 0.801 181 E CB 0.025 29.207 29.700 -0.864 0.000 0.743 181 E HN 0.695 nan 8.360 nan 0.000 0.453 182 K N -0.372 119.755 120.400 -0.456 0.000 2.435 182 K HA 0.817 5.130 4.320 -0.011 0.000 0.251 182 K C -0.961 175.480 176.600 -0.264 0.000 0.954 182 K CA -0.292 55.716 56.287 -0.464 0.000 0.820 182 K CB 1.984 34.274 32.500 -0.350 0.000 1.292 182 K HN 0.265 nan 8.250 nan 0.000 0.436 183 A N 0.518 123.196 122.820 -0.237 0.000 2.605 183 A HA 0.741 5.054 4.320 -0.011 0.000 0.294 183 A C -2.074 175.261 177.584 -0.415 0.000 1.062 183 A CA -0.475 51.402 52.037 -0.267 0.000 0.682 183 A CB 1.391 20.243 19.000 -0.246 0.000 1.278 183 A HN 1.633 nan 8.150 nan 0.000 0.410 184 L N 1.532 122.470 121.223 -0.475 0.000 2.325 184 L HA 0.897 5.230 4.340 -0.011 0.000 0.281 184 L C -1.707 174.939 176.870 -0.374 0.000 1.004 184 L CA -0.395 54.243 54.840 -0.337 0.000 0.823 184 L CB 0.645 42.603 42.059 -0.169 0.000 1.236 184 L HN 0.537 nan 8.230 nan 0.000 0.415 185 F N 3.468 123.516 119.950 0.163 0.000 2.483 185 F HA 0.807 5.327 4.527 -0.011 0.000 0.329 185 F C 0.466 176.373 175.800 0.178 0.000 1.064 185 F CA -0.587 57.521 58.000 0.180 0.000 0.986 185 F CB 1.794 40.916 39.000 0.203 0.000 1.218 185 F HN 0.584 nan 8.300 nan 0.000 0.484 186 A N 1.821 124.851 122.820 0.349 0.000 2.293 186 A HA 0.706 5.019 4.320 -0.011 0.000 0.312 186 A C -1.341 176.361 177.584 0.197 0.000 1.309 186 A CA -0.599 51.575 52.037 0.227 0.000 0.839 186 A CB 0.303 19.384 19.000 0.135 0.000 1.155 186 A HN 0.514 nan 8.150 nan 0.000 0.501 187 V N 4.385 124.427 119.914 0.214 0.000 2.398 187 V HA 0.327 4.440 4.120 -0.011 0.000 0.286 187 V C -2.321 173.765 176.094 -0.015 0.000 1.026 187 V CA -1.956 60.397 62.300 0.087 0.000 0.868 187 V CB 1.449 33.297 31.823 0.041 0.000 0.982 187 V HN 0.718 nan 8.190 nan 0.000 0.443 188 P HA 0.062 nan 4.420 nan 0.000 0.264 188 P C 0.739 177.917 177.300 -0.203 0.000 1.183 188 P CA 0.137 63.038 63.100 -0.332 0.000 0.763 188 P CB 0.524 31.756 31.700 -0.781 0.000 0.807 189 K N 2.590 122.915 120.400 -0.125 0.000 2.113 189 K HA -0.200 4.113 4.320 -0.011 0.000 0.208 189 K C 1.396 177.994 176.600 -0.004 0.000 1.047 189 K CA 1.699 57.967 56.287 -0.031 0.000 0.928 189 K CB -0.360 32.125 32.500 -0.025 0.000 0.716 189 K HN 0.595 nan 8.250 nan 0.000 0.446 190 N N -0.159 118.520 118.700 -0.035 0.000 2.521 190 N HA -0.111 4.622 4.740 -0.011 0.000 0.188 190 N C -0.346 175.329 175.510 0.275 0.000 1.146 190 N CA 0.583 53.692 53.050 0.097 0.000 0.893 190 N CB 0.090 38.648 38.487 0.119 0.000 0.975 190 N HN 0.028 nan 8.380 nan 0.000 0.451 191 Y N 0.709 120.962 120.300 -0.080 0.000 2.487 191 Y HA 0.521 5.064 4.550 -0.013 0.000 0.337 191 Y C 0.095 175.903 175.900 -0.152 0.000 1.076 191 Y CA -2.011 56.014 58.100 -0.125 0.000 1.115 191 Y CB 1.324 39.701 38.460 -0.140 0.000 1.235 191 Y HN -0.152 nan 8.280 nan 0.000 0.468 192 K N 2.293 122.672 120.400 -0.035 0.000 2.502 192 K HA 0.440 4.753 4.320 -0.011 0.000 0.254 192 K C -1.609 174.884 176.600 -0.179 0.000 0.947 192 K CA -0.858 55.346 56.287 -0.138 0.000 0.834 192 K CB 1.084 33.527 32.500 -0.095 0.000 1.112 192 K HN 0.527 nan 8.250 nan 0.000 0.427 193 L N 5.786 126.819 121.223 -0.317 0.000 2.385 193 L HA 0.303 4.636 4.340 -0.011 0.000 0.281 193 L C -0.919 175.845 176.870 -0.178 0.000 1.106 193 L CA 0.167 54.847 54.840 -0.267 0.000 0.856 193 L CB 1.011 42.859 42.059 -0.352 0.000 1.186 193 L HN 0.440 nan 8.230 nan 0.000 0.453 194 V N 5.279 125.136 119.914 -0.095 0.000 2.960 194 V HA 0.904 5.017 4.120 -0.011 0.000 0.315 194 V C -0.425 175.633 176.094 -0.060 0.000 1.087 194 V CA -0.267 62.011 62.300 -0.036 0.000 0.982 194 V CB 2.044 33.904 31.823 0.061 0.000 1.039 194 V HN 0.935 nan 8.190 nan 0.000 0.437 195 A N 4.770 127.570 122.820 -0.032 0.000 2.267 195 A HA 0.885 5.198 4.320 -0.011 0.000 0.315 195 A C -0.081 177.519 177.584 0.027 0.000 1.297 195 A CA -0.026 52.001 52.037 -0.017 0.000 0.865 195 A CB 0.761 19.745 19.000 -0.026 0.000 1.165 195 A HN 1.695 nan 8.150 nan 0.000 0.513 196 A N 5.441 128.190 122.820 -0.118 0.000 2.260 196 A HA 0.765 5.078 4.320 -0.011 0.000 0.314 196 A C -2.486 174.789 177.584 -0.515 0.000 1.257 196 A CA -1.742 50.110 52.037 -0.307 0.000 0.871 196 A CB 0.236 18.950 19.000 -0.476 0.000 1.166 196 A HN 0.600 nan 8.150 nan 0.000 0.522 197 P HA 0.109 nan 4.420 nan 0.000 0.272 197 P C 0.836 177.597 177.300 -0.899 0.000 1.230 197 P CA -0.296 62.001 63.100 -1.338 0.000 0.788 197 P CB 0.814 31.449 31.700 -1.774 0.000 0.949 198 L N 1.375 122.233 121.223 -0.607 0.000 2.131 198 L HA -0.174 4.159 4.340 -0.011 0.000 0.210 198 L C 2.506 179.255 176.870 -0.202 0.000 1.092 198 L CA 1.725 56.380 54.840 -0.308 0.000 0.759 198 L CB -1.051 40.934 42.059 -0.125 0.000 0.903 198 L HN 0.396 nan 8.230 nan 0.000 0.435 199 F N 0.168 120.061 119.950 -0.095 0.000 2.451 199 F HA -0.108 4.413 4.527 -0.011 0.000 0.299 199 F C 2.304 178.096 175.800 -0.014 0.000 1.101 199 F CA 0.926 58.914 58.000 -0.020 0.000 1.436 199 F CB -0.481 38.504 39.000 -0.025 0.000 1.074 199 F HN 0.002 nan 8.300 nan 0.000 0.553 200 E N 1.458 121.481 120.200 -0.296 0.000 2.230 200 E HA -0.020 4.323 4.350 -0.011 0.000 0.192 200 E C 1.777 178.275 176.600 -0.170 0.000 0.987 200 E CA 1.033 57.340 56.400 -0.154 0.000 0.841 200 E CB -0.308 29.173 29.700 -0.366 0.000 0.783 200 E HN 0.581 nan 8.360 nan 0.000 0.481 201 L N -0.533 120.516 121.223 -0.291 0.000 2.168 201 L HA 0.096 4.429 4.340 -0.011 0.000 0.203 201 L C 0.733 177.573 176.870 -0.050 0.000 1.078 201 L CA -0.077 54.578 54.840 -0.310 0.000 0.780 201 L CB -0.502 41.322 42.059 -0.391 0.000 0.939 201 L HN 0.133 nan 8.230 nan 0.000 0.451 202 Y N 2.962 123.218 120.300 -0.072 0.000 2.881 202 Y HA -0.168 4.376 4.550 -0.011 0.000 0.335 202 Y C 0.822 176.742 175.900 0.033 0.000 1.263 202 Y CA 0.316 58.416 58.100 0.000 0.000 1.572 202 Y CB -0.267 38.209 38.460 0.028 0.000 1.237 202 Y HN 0.239 nan 8.280 nan 0.000 0.568 203 D N 3.212 123.212 120.400 -0.667 0.000 2.811 203 D HA -0.287 4.347 4.640 -0.011 0.000 0.231 203 D C -0.850 175.336 176.300 -0.190 0.000 1.157 203 D CA 1.360 55.049 54.000 -0.518 0.000 0.716 203 D CB -1.330 39.033 40.800 -0.728 0.000 1.077 203 D HN 0.595 nan 8.370 nan 0.000 0.428 204 N N -0.934 117.719 118.700 -0.077 0.000 2.660 204 N HA 0.498 5.231 4.740 -0.011 0.000 0.316 204 N C 1.007 176.557 175.510 0.068 0.000 1.774 204 N CA 0.380 53.449 53.050 0.032 0.000 0.946 204 N CB 0.041 38.607 38.487 0.130 0.000 1.322 204 N HN 0.210 nan 8.380 nan 0.000 0.492 205 A N 0.689 123.515 122.820 0.010 0.000 1.972 205 A HA 0.042 4.356 4.320 -0.011 0.000 0.219 205 A C -0.475 177.111 177.584 0.003 0.000 1.169 205 A CA 1.030 53.073 52.037 0.010 0.000 0.635 205 A CB -0.829 18.165 19.000 -0.010 0.000 0.810 205 A HN 0.358 nan 8.150 nan 0.000 0.446 206 P HA -0.071 nan 4.420 nan 0.000 0.218 206 P C 1.555 178.825 177.300 -0.051 0.000 1.149 206 P CA 1.723 64.810 63.100 -0.021 0.000 0.817 206 P CB -0.172 31.518 31.700 -0.016 0.000 0.785 207 G N -2.976 105.782 108.800 -0.070 0.000 2.603 207 G HA2 -0.115 3.838 3.960 -0.011 0.000 0.214 207 G HA3 -0.115 3.838 3.960 -0.011 0.000 0.214 207 G C 0.590 175.170 174.900 -0.533 0.000 1.140 207 G CA 0.413 45.351 45.100 -0.270 0.000 0.800 207 G HN 0.260 nan 8.290 nan 0.000 0.533 208 Y N -0.409 119.877 120.300 -0.024 0.000 2.610 208 Y HA 0.428 4.971 4.550 -0.011 0.000 0.254 208 Y C 1.270 177.140 175.900 -0.050 0.000 1.110 208 Y CA -0.265 57.813 58.100 -0.036 0.000 1.238 208 Y CB 1.115 39.495 38.460 -0.134 0.000 1.322 208 Y HN 0.376 nan 8.280 nan 0.000 0.547 209 G N 1.497 110.324 108.800 0.045 0.000 2.707 209 G HA2 -0.177 3.776 3.960 -0.011 0.000 0.686 209 G HA3 -0.177 3.776 3.960 -0.011 0.000 0.686 209 G C -2.094 172.751 174.900 -0.092 0.000 1.315 209 G CA -0.467 44.611 45.100 -0.037 0.000 0.832 209 G HN -0.030 nan 8.290 nan 0.000 0.573 210 P HA 0.019 nan 4.420 nan 0.000 0.221 210 P C 1.965 178.998 177.300 -0.444 0.000 1.150 210 P CA 1.313 64.270 63.100 -0.238 0.000 0.800 210 P CB 0.210 31.760 31.700 -0.251 0.000 0.787 211 I N -0.505 119.662 120.570 -0.672 0.000 2.206 211 I HA -0.127 4.036 4.170 -0.011 0.000 0.239 211 I C 2.677 178.632 176.117 -0.270 0.000 1.078 211 I CA 1.018 61.865 61.300 -0.755 0.000 1.367 211 I CB -0.508 36.966 38.000 -0.876 0.000 1.078 211 I HN -0.215 nan 8.210 nan 0.000 0.413 212 I N 1.019 121.472 120.570 -0.196 0.000 2.286 212 I HA -0.267 3.897 4.170 -0.011 0.000 0.248 212 I C 2.689 178.742 176.117 -0.106 0.000 1.115 212 I CA 1.649 62.873 61.300 -0.128 0.000 1.392 212 I CB -0.332 37.614 38.000 -0.090 0.000 1.065 212 I HN 0.311 nan 8.210 nan 0.000 0.418 213 S N -0.013 115.652 115.700 -0.058 0.000 2.474 213 S HA -0.104 4.359 4.470 -0.011 0.000 0.235 213 S C 1.766 176.384 174.600 0.031 0.000 0.997 213 S CA 0.966 59.149 58.200 -0.028 0.000 0.949 213 S CB -0.501 62.699 63.200 0.000 0.000 0.766 213 S HN 0.520 nan 8.310 nan 0.000 0.517 214 S N 0.583 116.329 115.700 0.076 0.000 2.597 214 S HA 0.372 4.836 4.470 -0.011 0.000 0.224 214 S C 1.354 176.053 174.600 0.165 0.000 0.955 214 S CA -0.435 57.869 58.200 0.173 0.000 0.933 214 S CB -0.546 62.830 63.200 0.294 0.000 0.788 214 S HN 0.459 nan 8.310 nan 0.000 0.488 215 L N 0.922 122.200 121.223 0.092 0.000 2.093 215 L HA 0.039 4.372 4.340 -0.011 0.000 0.208 215 L C -0.759 176.177 176.870 0.109 0.000 1.085 215 L CA 1.019 55.909 54.840 0.083 0.000 0.755 215 L CB -1.635 40.425 42.059 0.000 0.000 0.904 215 L HN 0.256 nan 8.230 nan 0.000 0.435 216 P HA -0.194 nan 4.420 nan 0.000 0.215 216 P C 1.414 178.793 177.300 0.133 0.000 1.157 216 P CA 1.245 64.412 63.100 0.112 0.000 0.868 216 P CB 0.088 31.866 31.700 0.129 0.000 0.788 217 Q N -0.691 119.204 119.800 0.159 0.000 2.050 217 Q HA -0.103 4.230 4.340 -0.011 0.000 0.202 217 Q C 2.136 178.207 176.000 0.118 0.000 0.980 217 Q CA 1.312 57.195 55.803 0.134 0.000 0.840 217 Q CB -1.118 27.718 28.738 0.163 0.000 0.898 217 Q HN 0.234 nan 8.270 nan 0.000 0.424 218 L N -0.266 121.045 121.223 0.147 0.000 2.353 218 L HA -0.116 4.218 4.340 -0.011 0.000 0.220 218 L C 1.553 178.553 176.870 0.218 0.000 1.133 218 L CA 0.717 55.648 54.840 0.152 0.000 0.798 218 L CB -0.214 41.951 42.059 0.177 0.000 0.922 218 L HN 0.264 nan 8.230 nan 0.000 0.445 219 L N -1.327 120.057 121.223 0.269 0.000 2.616 219 L HA 0.044 4.377 4.340 -0.011 0.000 0.229 219 L C 2.538 179.617 176.870 0.348 0.000 1.110 219 L CA 0.266 55.393 54.840 0.479 0.000 0.884 219 L CB -0.056 42.291 42.059 0.480 0.000 1.115 219 L HN 0.220 nan 8.230 nan 0.000 0.481 220 S N 1.113 116.908 115.700 0.159 0.000 2.419 220 S HA -0.243 4.220 4.470 -0.011 0.000 0.235 220 S C 2.036 176.606 174.600 -0.051 0.000 1.019 220 S CA 1.159 59.403 58.200 0.073 0.000 0.982 220 S CB -0.418 62.803 63.200 0.034 0.000 0.789 220 S HN 0.607 nan 8.310 nan 0.000 0.490 221 R N -0.064 120.326 120.500 -0.183 0.000 2.235 221 R HA 0.137 4.470 4.340 -0.011 0.000 0.213 221 R C -0.336 175.699 176.300 -0.441 0.000 1.059 221 R CA 0.188 56.093 56.100 -0.325 0.000 0.997 221 R CB -0.610 29.433 30.300 -0.428 0.000 0.884 221 R HN 0.399 nan 8.270 nan 0.000 0.462 222 F N 2.238 121.996 119.950 -0.321 0.000 2.443 222 F HA 0.134 4.654 4.527 -0.012 0.000 0.353 222 F C 0.562 175.940 175.800 -0.703 0.000 1.101 222 F CA -0.953 56.699 58.000 -0.580 0.000 1.226 222 F CB 0.606 39.049 39.000 -0.928 0.000 1.140 222 F HN -0.009 nan 8.300 nan 0.000 0.557 223 N N 3.305 121.824 118.700 -0.302 0.000 2.558 223 N HA 0.216 4.949 4.740 -0.011 0.000 0.233 223 N C -1.327 174.021 175.510 -0.269 0.000 1.038 223 N CA -0.266 52.646 53.050 -0.230 0.000 0.934 223 N CB -0.179 38.244 38.487 -0.107 0.000 1.175 223 N HN 0.215 nan 8.380 nan 0.000 0.512 224 F N 3.266 123.142 119.950 -0.123 0.000 2.456 224 F HA 0.307 4.827 4.527 -0.012 0.000 0.358 224 F C 0.619 176.082 175.800 -0.561 0.000 1.095 224 F CA -0.657 57.117 58.000 -0.377 0.000 1.216 224 F CB 0.538 39.195 39.000 -0.572 0.000 1.125 224 F HN 0.248 nan 8.300 nan 0.000 0.549 225 I N 4.843 125.248 120.570 -0.274 0.000 2.312 225 I HA 0.097 4.260 4.170 -0.011 0.000 0.290 225 I C -0.684 175.187 176.117 -0.409 0.000 1.008 225 I CA -1.057 60.085 61.300 -0.263 0.000 1.226 225 I CB 0.287 38.209 38.000 -0.129 0.000 1.371 225 I HN 0.427 nan 8.210 nan 0.000 0.468 226 Y N 5.665 125.877 120.300 -0.148 0.000 2.600 226 Y HA 0.236 4.779 4.550 -0.012 0.000 0.351 226 Y C 1.021 176.818 175.900 -0.172 0.000 1.042 226 Y CA -0.248 57.630 58.100 -0.370 0.000 1.333 226 Y CB -0.187 37.963 38.460 -0.517 0.000 1.172 226 Y HN 0.476 nan 8.280 nan 0.000 0.517 227 N N 0.000 118.718 118.700 0.029 0.000 1.763 227 N HA 0.000 4.733 4.740 -0.011 0.000 0.220 227 N CA 0.000 53.129 53.050 0.132 0.000 0.885 227 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667