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 2hii_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKIVYPNAKD FFSFINSITN VTDSIILNFT EDGIFSRHLT EDKVLXAIXR DATA SEQUENCE IPKDVLSEYS IDSPTSVKLD VSSVKKILSK ASSKKATIEL TETDSGLKII DATA SEQUENCE IRDEKSGAKS TIYIKAEKGQ VEQLTEPKVN LAVNFTTDES VLNVIAADVT DATA SEQUENCE LVGEEXRIST EEDKIKIEAG EEGKRYVAFL XKDKPLKELS IDTSASSSYS DATA SEQUENCE AEXFKDAVKG LRGFSAPTXV SFGENLPXKI DVEAVSGGHX IFWIAPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.735 175.800 -0.108 0.000 0.967 2 F CA 0.000 57.949 58.000 -0.086 0.000 1.383 2 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 3 K N 5.319 125.828 120.400 0.182 0.000 2.513 3 K HA 0.813 5.133 4.320 -0.001 0.000 0.251 3 K C -2.203 174.445 176.600 0.080 0.000 0.939 3 K CA -0.771 55.570 56.287 0.089 0.000 0.793 3 K CB 2.000 34.507 32.500 0.012 0.000 1.241 3 K HN 0.722 nan 8.250 nan 0.000 0.431 4 I N 3.623 124.224 120.570 0.051 0.000 2.466 4 I HA 0.295 4.465 4.170 -0.001 0.000 0.289 4 I C -1.150 174.959 176.117 -0.013 0.000 1.026 4 I CA -0.682 60.635 61.300 0.028 0.000 1.078 4 I CB 2.205 40.127 38.000 -0.130 0.000 1.249 4 I HN 0.224 nan 8.210 nan 0.000 0.429 5 V N 6.619 126.543 119.914 0.017 0.000 2.443 5 V HA 0.352 4.471 4.120 -0.001 0.000 0.293 5 V C -1.151 174.966 176.094 0.039 0.000 1.021 5 V CA -0.830 61.470 62.300 -0.000 0.000 0.848 5 V CB 1.380 33.203 31.823 -0.000 0.000 0.998 5 V HN 0.510 nan 8.190 nan 0.000 0.424 6 Y N 8.316 128.543 120.300 -0.123 0.000 2.341 6 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 6 Y C -1.573 174.317 175.900 -0.016 0.000 1.014 6 Y CA -2.214 55.850 58.100 -0.060 0.000 1.111 6 Y CB 2.726 41.144 38.460 -0.070 0.000 1.194 6 Y HN 0.448 nan 8.280 nan 0.000 0.462 7 P HA -0.161 nan 4.420 nan 0.000 0.222 7 P C -0.588 176.627 177.300 -0.142 0.000 1.147 7 P CA 1.274 64.221 63.100 -0.254 0.000 0.790 7 P CB 0.418 31.938 31.700 -0.301 0.000 0.780 8 N N -0.891 117.752 118.700 -0.094 0.000 2.549 8 N HA 0.313 5.052 4.740 -0.001 0.000 0.281 8 N C 0.703 176.432 175.510 0.364 0.000 1.084 8 N CA -0.142 52.982 53.050 0.123 0.000 0.862 8 N CB 1.746 40.284 38.487 0.085 0.000 1.333 8 N HN -0.257 nan 8.380 nan 0.000 0.523 9 A N 4.117 127.089 122.820 0.253 0.000 1.902 9 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 9 A C 2.025 179.819 177.584 0.349 0.000 1.181 9 A CA 1.188 53.407 52.037 0.304 0.000 0.623 9 A CB -0.120 18.977 19.000 0.162 0.000 0.818 9 A HN 0.632 nan 8.150 nan 0.000 0.443 10 K N 0.101 120.624 120.400 0.205 0.000 2.002 10 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 10 K C 1.573 178.261 176.600 0.147 0.000 1.048 10 K CA 1.610 57.982 56.287 0.141 0.000 0.930 10 K CB -0.752 31.773 32.500 0.041 0.000 0.714 10 K HN 0.431 nan 8.250 nan 0.000 0.438 11 D N 0.271 120.766 120.400 0.160 0.000 2.123 11 D HA -0.156 4.484 4.640 -0.001 0.000 0.196 11 D C 1.741 178.165 176.300 0.207 0.000 0.992 11 D CA 0.696 54.751 54.000 0.091 0.000 0.833 11 D CB -0.327 40.619 40.800 0.243 0.000 0.954 11 D HN 0.089 nan 8.370 nan 0.000 0.455 12 F N -0.139 119.979 119.950 0.279 0.000 2.126 12 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 12 F C 1.921 177.806 175.800 0.143 0.000 1.096 12 F CA 1.193 59.285 58.000 0.154 0.000 1.255 12 F CB -0.222 38.809 39.000 0.051 0.000 0.997 12 F HN -0.121 nan 8.300 nan 0.000 0.479 13 F N -0.440 119.623 119.950 0.187 0.000 2.615 13 F HA -0.047 4.480 4.527 0.000 0.000 0.297 13 F C 2.486 178.270 175.800 -0.026 0.000 1.124 13 F CA 0.918 58.962 58.000 0.073 0.000 1.451 13 F CB -0.712 38.353 39.000 0.108 0.000 1.103 13 F HN -0.171 nan 8.300 nan 0.000 0.569 14 S N 0.051 115.739 115.700 -0.020 0.000 2.370 14 S HA -0.193 4.276 4.470 -0.001 0.000 0.226 14 S C 1.893 176.491 174.600 -0.003 0.000 1.033 14 S CA 1.338 59.422 58.200 -0.194 0.000 1.011 14 S CB -0.582 62.125 63.200 -0.821 0.000 0.852 14 S HN 0.295 nan 8.310 nan 0.000 0.457 15 F N 1.595 121.589 119.950 0.073 0.000 2.046 15 F HA -0.119 4.407 4.527 -0.001 0.000 0.297 15 F C 2.280 177.964 175.800 -0.194 0.000 1.123 15 F CA 0.869 58.832 58.000 -0.062 0.000 1.199 15 F CB -0.490 38.292 39.000 -0.362 0.000 0.972 15 F HN 0.152 nan 8.300 nan 0.000 0.474 16 I N 0.346 120.811 120.570 -0.174 0.000 2.208 16 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 16 I C 1.942 178.022 176.117 -0.061 0.000 1.097 16 I CA 1.431 62.573 61.300 -0.264 0.000 1.363 16 I CB -1.344 36.258 38.000 -0.663 0.000 1.051 16 I HN 0.225 nan 8.210 nan 0.000 0.413 17 N N 1.019 119.744 118.700 0.040 0.000 2.104 17 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 17 N C 2.031 177.581 175.510 0.067 0.000 1.024 17 N CA 1.457 54.557 53.050 0.084 0.000 0.853 17 N CB -0.386 38.166 38.487 0.109 0.000 1.008 17 N HN 0.254 nan 8.380 nan 0.000 0.424 18 S N 0.931 116.691 115.700 0.100 0.000 2.383 18 S HA -0.044 4.426 4.470 -0.001 0.000 0.227 18 S C 2.002 176.658 174.600 0.094 0.000 1.026 18 S CA 0.853 59.147 58.200 0.156 0.000 0.981 18 S CB -0.173 63.159 63.200 0.220 0.000 0.818 18 S HN 0.581 nan 8.310 nan 0.000 0.472 19 I N 0.613 121.188 120.570 0.009 0.000 3.226 19 I HA 0.085 4.254 4.170 -0.001 0.000 0.277 19 I C 1.519 177.535 176.117 -0.168 0.000 1.243 19 I CA 1.017 62.293 61.300 -0.040 0.000 1.459 19 I CB -0.377 37.602 38.000 -0.034 0.000 1.093 19 I HN 0.161 nan 8.210 nan 0.000 0.453 20 T N -2.453 112.033 114.554 -0.114 0.000 3.223 20 T HA 0.184 4.533 4.350 -0.001 0.000 0.259 20 T C 1.247 175.889 174.700 -0.097 0.000 1.015 20 T CA 0.032 62.050 62.100 -0.136 0.000 0.908 20 T CB -0.610 68.224 68.868 -0.056 0.000 1.054 20 T HN 0.330 nan 8.240 nan 0.000 0.567 21 N N 1.561 120.214 118.700 -0.079 0.000 2.094 21 N HA -0.125 4.614 4.740 -0.001 0.000 0.191 21 N C 1.500 176.991 175.510 -0.031 0.000 1.023 21 N CA 1.664 54.699 53.050 -0.025 0.000 0.857 21 N CB -0.410 38.089 38.487 0.020 0.000 1.013 21 N HN 0.361 nan 8.380 nan 0.000 0.426 22 V N -2.124 117.748 119.914 -0.071 0.000 3.572 22 V HA 0.264 4.384 4.120 -0.001 0.000 0.260 22 V C 0.161 176.242 176.094 -0.022 0.000 1.324 22 V CA 0.717 63.007 62.300 -0.015 0.000 1.068 22 V CB 0.472 32.328 31.823 0.056 0.000 0.837 22 V HN 0.340 nan 8.190 nan 0.000 0.450 23 T N -0.870 113.630 114.554 -0.091 0.000 2.916 23 T HA 0.312 4.662 4.350 -0.001 0.000 0.298 23 T C 0.032 174.696 174.700 -0.059 0.000 1.031 23 T CA -0.378 61.696 62.100 -0.043 0.000 0.993 23 T CB 1.645 70.518 68.868 0.007 0.000 1.045 23 T HN 0.231 nan 8.240 nan 0.000 0.454 24 D N 1.831 122.223 120.400 -0.013 0.000 2.355 24 D HA 0.034 4.673 4.640 -0.001 0.000 0.218 24 D C 0.910 177.213 176.300 0.005 0.000 1.004 24 D CA 0.413 54.414 54.000 0.002 0.000 0.880 24 D CB 0.392 41.206 40.800 0.024 0.000 0.911 24 D HN 0.491 nan 8.370 nan 0.000 0.528 25 S N 0.772 116.473 115.700 0.003 0.000 2.545 25 S HA 0.392 4.862 4.470 -0.001 0.000 0.275 25 S C -0.228 174.372 174.600 -0.002 0.000 1.299 25 S CA -0.651 57.556 58.200 0.011 0.000 1.048 25 S CB 0.866 64.081 63.200 0.024 0.000 0.938 25 S HN 0.210 nan 8.310 nan 0.000 0.496 26 I N 3.871 124.437 120.570 -0.007 0.000 2.722 26 I HA 0.567 4.736 4.170 -0.001 0.000 0.295 26 I C -1.742 174.345 176.117 -0.049 0.000 1.161 26 I CA -1.170 60.113 61.300 -0.028 0.000 1.032 26 I CB 1.708 39.678 38.000 -0.050 0.000 1.244 26 I HN 0.725 nan 8.210 nan 0.000 0.421 27 I N 7.902 128.428 120.570 -0.073 0.000 2.359 27 I HA 0.341 4.510 4.170 -0.001 0.000 0.284 27 I C -0.648 175.332 176.117 -0.229 0.000 1.018 27 I CA -0.475 60.743 61.300 -0.136 0.000 1.173 27 I CB 1.247 39.179 38.000 -0.113 0.000 1.326 27 I HN 0.410 nan 8.210 nan 0.000 0.462 28 L N 6.707 127.744 121.223 -0.310 0.000 2.334 28 L HA 0.445 4.785 4.340 -0.001 0.000 0.277 28 L C -0.013 176.406 176.870 -0.751 0.000 1.075 28 L CA -0.521 54.045 54.840 -0.457 0.000 0.804 28 L CB 0.683 42.517 42.059 -0.375 0.000 1.174 28 L HN 0.550 nan 8.230 nan 0.000 0.438 29 N N 3.050 121.257 118.700 -0.822 0.000 2.407 29 N HA 0.432 5.171 4.740 -0.001 0.000 0.277 29 N C -1.317 173.866 175.510 -0.545 0.000 0.995 29 N CA -0.293 52.231 53.050 -0.876 0.000 0.903 29 N CB 1.810 39.540 38.487 -1.260 0.000 1.218 29 N HN 0.354 nan 8.380 nan 0.000 0.487 30 F N 1.024 120.817 119.950 -0.262 0.000 2.388 30 F HA 0.339 4.865 4.527 -0.001 0.000 0.358 30 F C 1.273 177.070 175.800 -0.005 0.000 1.122 30 F CA -0.758 57.184 58.000 -0.097 0.000 1.056 30 F CB 1.686 40.577 39.000 -0.182 0.000 1.155 30 F HN 0.301 nan 8.300 nan 0.000 0.461 31 T N -1.570 113.169 114.554 0.309 0.000 2.742 31 T HA 0.254 4.603 4.350 -0.001 0.000 0.282 31 T C 0.904 175.765 174.700 0.267 0.000 1.025 31 T CA -0.676 61.564 62.100 0.233 0.000 1.020 31 T CB 1.480 70.492 68.868 0.240 0.000 1.317 31 T HN 0.631 nan 8.240 nan 0.000 0.538 32 E N 0.504 120.813 120.200 0.182 0.000 2.130 32 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 32 E C 0.958 177.671 176.600 0.188 0.000 0.998 32 E CA 1.822 58.318 56.400 0.159 0.000 0.806 32 E CB -0.333 29.426 29.700 0.099 0.000 0.738 32 E HN 0.650 nan 8.360 nan 0.000 0.459 33 D N 0.293 120.791 120.400 0.163 0.000 2.350 33 D HA 0.146 4.786 4.640 -0.001 0.000 0.213 33 D C 1.040 177.389 176.300 0.083 0.000 1.031 33 D CA 0.946 55.013 54.000 0.112 0.000 0.861 33 D CB 1.096 41.938 40.800 0.071 0.000 0.926 33 D HN 0.339 nan 8.370 nan 0.000 0.520 34 G N 0.735 109.599 108.800 0.106 0.000 2.236 34 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.231 34 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.231 34 G C -1.365 173.544 174.900 0.015 0.000 1.334 34 G CA -0.824 44.202 45.100 -0.123 0.000 1.137 34 G HN 0.080 nan 8.290 nan 0.000 0.482 35 I N 1.079 121.632 120.570 -0.028 0.000 2.530 35 I HA 0.753 4.923 4.170 -0.001 0.000 0.297 35 I C -0.422 175.751 176.117 0.094 0.000 1.011 35 I CA -0.816 60.520 61.300 0.060 0.000 1.107 35 I CB 1.700 39.719 38.000 0.032 0.000 1.285 35 I HN 0.715 nan 8.210 nan 0.000 0.436 36 F N 2.975 122.885 119.950 -0.065 0.000 2.628 36 F HA 0.783 5.310 4.527 -0.001 0.000 0.309 36 F C -0.936 174.791 175.800 -0.123 0.000 1.108 36 F CA -0.642 57.289 58.000 -0.115 0.000 0.971 36 F CB 1.715 40.662 39.000 -0.089 0.000 1.279 36 F HN 0.367 nan 8.300 nan 0.000 0.441 37 S N 2.159 117.855 115.700 -0.007 0.000 2.595 37 S HA 0.809 5.278 4.470 -0.001 0.000 0.281 37 S C -1.538 173.093 174.600 0.051 0.000 1.117 37 S CA -0.797 57.356 58.200 -0.079 0.000 0.873 37 S CB 1.927 65.038 63.200 -0.148 0.000 1.108 37 S HN 1.081 nan 8.310 nan 0.000 0.477 38 R N 1.943 122.473 120.500 0.050 0.000 2.698 38 R HA 0.460 4.799 4.340 -0.001 0.000 0.275 38 R C -1.997 174.372 176.300 0.115 0.000 1.001 38 R CA -0.563 55.587 56.100 0.083 0.000 0.896 38 R CB 1.466 31.831 30.300 0.108 0.000 1.218 38 R HN 0.836 nan 8.270 nan 0.000 0.462 39 H N 4.811 123.884 119.070 0.006 0.000 2.954 39 H HA 0.389 4.944 4.556 -0.001 0.000 0.361 39 H C -1.693 173.658 175.328 0.038 0.000 1.122 39 H CA -0.518 55.541 56.048 0.017 0.000 1.217 39 H CB 1.694 31.468 29.762 0.020 0.000 1.776 39 H HN 0.461 nan 8.280 nan 0.000 0.533 40 L N 3.645 124.554 121.223 -0.523 0.000 2.346 40 L HA 0.280 4.619 4.340 -0.001 0.000 0.274 40 L C 0.624 177.227 176.870 -0.445 0.000 1.007 40 L CA -0.756 53.895 54.840 -0.315 0.000 0.818 40 L CB 2.146 44.099 42.059 -0.177 0.000 1.284 40 L HN 0.767 nan 8.230 nan 0.000 0.424 41 T N -1.772 112.714 114.554 -0.113 0.000 2.860 41 T HA 0.035 4.385 4.350 -0.001 0.000 0.299 41 T C 0.822 175.500 174.700 -0.037 0.000 1.045 41 T CA -0.467 61.627 62.100 -0.009 0.000 1.071 41 T CB 1.329 70.242 68.868 0.075 0.000 0.985 41 T HN 0.620 nan 8.240 nan 0.000 0.537 42 E N 0.739 120.941 120.200 0.003 0.000 2.204 42 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 42 E C 1.476 178.078 176.600 0.003 0.000 0.990 42 E CA 1.448 57.846 56.400 -0.002 0.000 0.821 42 E CB -0.357 29.353 29.700 0.017 0.000 0.750 42 E HN 0.831 nan 8.360 nan 0.000 0.477 43 D N -0.814 119.596 120.400 0.017 0.000 2.328 43 D HA -0.026 4.613 4.640 -0.001 0.000 0.226 43 D C 0.208 176.521 176.300 0.022 0.000 1.066 43 D CA 0.158 54.171 54.000 0.021 0.000 0.861 43 D CB 0.115 40.933 40.800 0.031 0.000 0.912 43 D HN -0.019 nan 8.370 nan 0.000 0.521 44 K N -1.339 119.068 120.400 0.012 0.000 3.547 44 K HA -0.196 4.124 4.320 -0.001 0.000 0.309 44 K C 1.106 177.732 176.600 0.043 0.000 1.324 44 K CA 0.913 57.206 56.287 0.010 0.000 0.988 44 K CB -2.149 30.354 32.500 0.004 0.000 1.261 44 K HN 0.262 nan 8.250 nan 0.000 0.444 45 V N -0.553 119.400 119.914 0.066 0.000 2.878 45 V HA 0.250 4.370 4.120 -0.001 0.000 0.250 45 V C 0.850 177.025 176.094 0.135 0.000 1.075 45 V CA 1.002 63.363 62.300 0.103 0.000 1.096 45 V CB 0.111 31.997 31.823 0.105 0.000 0.724 45 V HN 0.284 nan 8.190 nan 0.000 0.467 52 I N 4.911 125.405 120.570 -0.128 0.000 2.420 52 I HA 0.318 4.487 4.170 -0.001 0.000 0.282 52 I C -2.270 173.819 176.117 -0.046 0.000 1.019 52 I CA -2.221 59.016 61.300 -0.105 0.000 1.130 52 I CB 2.082 39.965 38.000 -0.195 0.000 1.262 52 I HN 0.189 nan 8.210 nan 0.000 0.454 53 P HA 0.090 nan 4.420 nan 0.000 0.269 53 P C 0.349 177.618 177.300 -0.050 0.000 1.215 53 P CA -0.421 62.676 63.100 -0.004 0.000 0.780 53 P CB 0.655 32.377 31.700 0.037 0.000 0.898 54 K N 1.702 122.054 120.400 -0.080 0.000 2.147 54 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 54 K C 0.931 177.517 176.600 -0.022 0.000 1.049 54 K CA 2.061 58.270 56.287 -0.130 0.000 0.936 54 K CB -0.849 31.638 32.500 -0.021 0.000 0.722 54 K HN 0.383 nan 8.250 nan 0.000 0.446 55 D N 1.025 121.434 120.400 0.015 0.000 2.354 55 D HA -0.142 4.497 4.640 -0.001 0.000 0.216 55 D C 1.512 177.825 176.300 0.021 0.000 0.970 55 D CA 0.712 54.728 54.000 0.027 0.000 0.905 55 D CB 0.037 40.856 40.800 0.032 0.000 0.903 55 D HN 0.142 nan 8.370 nan 0.000 0.508 56 V N 0.016 119.943 119.914 0.022 0.000 2.992 56 V HA 0.100 4.219 4.120 -0.001 0.000 0.250 56 V C 1.184 177.284 176.094 0.010 0.000 1.090 56 V CA 0.173 62.490 62.300 0.029 0.000 1.101 56 V CB -0.292 31.581 31.823 0.084 0.000 0.743 56 V HN 0.239 nan 8.190 nan 0.000 0.468 57 L N 0.351 121.584 121.223 0.017 0.000 2.426 57 L HA 0.164 4.503 4.340 -0.001 0.000 0.271 57 L C 1.584 178.463 176.870 0.014 0.000 1.169 57 L CA 0.074 54.927 54.840 0.021 0.000 0.836 57 L CB 1.027 43.075 42.059 -0.018 0.000 1.112 57 L HN 0.127 nan 8.230 nan 0.000 0.465 58 S N 0.643 116.345 115.700 0.002 0.000 2.377 58 S HA -0.001 4.468 4.470 -0.001 0.000 0.223 58 S C 0.376 174.994 174.600 0.029 0.000 1.030 58 S CA 0.807 59.008 58.200 0.001 0.000 0.970 58 S CB -0.009 63.179 63.200 -0.020 0.000 0.830 58 S HN 0.614 nan 8.310 nan 0.000 0.473 59 E N -0.104 120.126 120.200 0.050 0.000 2.241 59 E HA 0.436 4.785 4.350 -0.001 0.000 0.263 59 E C -2.058 174.634 176.600 0.153 0.000 0.882 59 E CA -0.438 56.005 56.400 0.072 0.000 0.769 59 E CB 1.947 31.669 29.700 0.037 0.000 1.185 59 E HN 0.240 nan 8.360 nan 0.000 0.415 60 Y N 1.732 122.020 120.300 -0.019 0.000 2.386 60 Y HA 0.415 4.964 4.550 -0.001 0.000 0.334 60 Y C -1.224 174.665 175.900 -0.018 0.000 1.002 60 Y CA -0.849 57.232 58.100 -0.033 0.000 1.068 60 Y CB 1.899 40.343 38.460 -0.027 0.000 1.203 60 Y HN 0.379 nan 8.280 nan 0.000 0.443 61 S N 7.329 122.791 115.700 -0.397 0.000 2.571 61 S HA 0.868 5.338 4.470 -0.001 0.000 0.284 61 S C -1.449 172.896 174.600 -0.425 0.000 1.128 61 S CA -0.502 57.481 58.200 -0.361 0.000 0.970 61 S CB 0.289 63.412 63.200 -0.128 0.000 1.039 61 S HN 0.648 nan 8.310 nan 0.000 0.485 62 I N 1.405 121.753 120.570 -0.370 0.000 2.656 62 I HA 0.614 4.783 4.170 -0.001 0.000 0.292 62 I C -0.173 175.904 176.117 -0.068 0.000 1.144 62 I CA -0.872 60.325 61.300 -0.172 0.000 1.038 62 I CB 1.976 39.859 38.000 -0.195 0.000 1.244 62 I HN 0.303 nan 8.210 nan 0.000 0.420 63 D N 1.847 122.254 120.400 0.012 0.000 2.137 63 D HA 0.009 4.649 4.640 -0.001 0.000 0.202 63 D C 0.639 176.949 176.300 0.016 0.000 0.970 63 D CA 1.466 55.476 54.000 0.016 0.000 0.837 63 D CB 0.341 41.166 40.800 0.041 0.000 0.981 63 D HN 0.549 nan 8.370 nan 0.000 0.475 64 S N -0.924 114.794 115.700 0.031 0.000 2.533 64 S HA 0.448 4.918 4.470 -0.001 0.000 0.271 64 S C -2.848 171.774 174.600 0.037 0.000 1.143 64 S CA -1.405 56.814 58.200 0.031 0.000 0.891 64 S CB 1.603 64.823 63.200 0.033 0.000 1.105 64 S HN -0.330 nan 8.310 nan 0.000 0.468 65 P HA 0.179 nan 4.420 nan 0.000 0.260 65 P C -0.733 176.574 177.300 0.012 0.000 1.172 65 P CA 0.553 63.679 63.100 0.044 0.000 0.760 65 P CB 0.447 32.177 31.700 0.050 0.000 0.773 66 T N 1.162 115.702 114.554 -0.024 0.000 2.864 66 T HA 0.600 4.949 4.350 -0.001 0.000 0.299 66 T C -0.840 173.704 174.700 -0.260 0.000 1.166 66 T CA -0.549 61.498 62.100 -0.088 0.000 1.007 66 T CB 0.941 69.795 68.868 -0.025 0.000 1.219 66 T HN 0.285 nan 8.240 nan 0.000 0.506 67 S N 1.163 116.711 115.700 -0.254 0.000 2.621 67 S HA 0.844 5.314 4.470 -0.001 0.000 0.302 67 S C -0.661 173.751 174.600 -0.315 0.000 1.093 67 S CA -0.554 57.424 58.200 -0.371 0.000 1.017 67 S CB 1.273 64.313 63.200 -0.266 0.000 1.077 67 S HN 1.155 nan 8.310 nan 0.000 0.517 68 V N -0.200 119.489 119.914 -0.375 0.000 2.569 68 V HA 0.629 4.749 4.120 -0.001 0.000 0.301 68 V C -0.612 175.395 176.094 -0.145 0.000 1.044 68 V CA -0.879 61.303 62.300 -0.198 0.000 0.874 68 V CB 1.296 33.027 31.823 -0.154 0.000 1.002 68 V HN 1.035 nan 8.190 nan 0.000 0.424 69 K N 4.931 125.290 120.400 -0.068 0.000 2.240 69 K HA 0.791 5.110 4.320 -0.001 0.000 0.271 69 K C -1.299 175.301 176.600 -0.001 0.000 1.018 69 K CA -0.555 55.708 56.287 -0.041 0.000 0.874 69 K CB 1.505 33.988 32.500 -0.028 0.000 1.098 69 K HN 0.882 nan 8.250 nan 0.000 0.458 70 L N 0.700 121.928 121.223 0.008 0.000 2.424 70 L HA 0.546 4.885 4.340 -0.001 0.000 0.258 70 L C -0.867 176.026 176.870 0.039 0.000 0.995 70 L CA -1.001 53.862 54.840 0.038 0.000 0.821 70 L CB 1.486 43.584 42.059 0.066 0.000 1.383 70 L HN 0.352 nan 8.230 nan 0.000 0.410 71 D N 0.901 121.331 120.400 0.049 0.000 2.280 71 D HA 0.296 4.936 4.640 -0.001 0.000 0.243 71 D C -0.188 176.155 176.300 0.071 0.000 1.129 71 D CA 0.024 54.054 54.000 0.050 0.000 0.848 71 D CB 2.212 43.039 40.800 0.046 0.000 1.107 71 D HN 0.482 nan 8.370 nan 0.000 0.471 72 V N 3.544 123.504 119.914 0.077 0.000 3.427 72 V HA -0.053 4.066 4.120 -0.001 0.000 0.305 72 V C 1.878 178.046 176.094 0.124 0.000 1.412 72 V CA 0.971 63.344 62.300 0.122 0.000 1.086 72 V CB -0.151 31.753 31.823 0.136 0.000 0.964 72 V HN 0.679 nan 8.190 nan 0.000 0.439 73 S N 0.198 115.947 115.700 0.082 0.000 2.377 73 S HA -0.257 4.212 4.470 -0.001 0.000 0.224 73 S C 2.098 176.737 174.600 0.065 0.000 1.042 73 S CA 2.133 60.373 58.200 0.066 0.000 1.086 73 S CB -0.828 62.400 63.200 0.046 0.000 0.995 73 S HN 0.532 nan 8.310 nan 0.000 0.428 74 S N 1.824 117.560 115.700 0.060 0.000 2.365 74 S HA -0.126 4.343 4.470 -0.001 0.000 0.221 74 S C 2.125 176.752 174.600 0.045 0.000 1.037 74 S CA 1.645 59.874 58.200 0.049 0.000 1.060 74 S CB -1.014 62.218 63.200 0.052 0.000 0.974 74 S HN 0.475 nan 8.310 nan 0.000 0.427 75 V N 1.872 121.832 119.914 0.076 0.000 2.278 75 V HA -0.292 3.827 4.120 -0.001 0.000 0.251 75 V C 2.282 178.365 176.094 -0.018 0.000 1.062 75 V CA 2.003 64.341 62.300 0.063 0.000 1.038 75 V CB -0.754 31.189 31.823 0.199 0.000 0.646 75 V HN 0.391 nan 8.190 nan 0.000 0.447 76 K N -0.037 120.411 120.400 0.080 0.000 2.032 76 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 76 K C 2.313 178.890 176.600 -0.039 0.000 1.048 76 K CA 1.751 58.064 56.287 0.043 0.000 0.927 76 K CB -0.234 32.353 32.500 0.146 0.000 0.712 76 K HN 0.465 nan 8.250 nan 0.000 0.441 77 K N 0.737 121.132 120.400 -0.009 0.000 2.009 77 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 77 K C 2.204 178.777 176.600 -0.046 0.000 1.049 77 K CA 1.858 58.134 56.287 -0.018 0.000 0.929 77 K CB -0.297 32.203 32.500 -0.000 0.000 0.714 77 K HN 0.353 nan 8.250 nan 0.000 0.440 78 I N -1.236 119.301 120.570 -0.056 0.000 2.500 78 I HA -0.141 4.028 4.170 -0.001 0.000 0.252 78 I C 1.768 177.823 176.117 -0.103 0.000 1.142 78 I CA 1.253 62.515 61.300 -0.062 0.000 1.451 78 I CB -0.317 37.659 38.000 -0.040 0.000 1.093 78 I HN 0.047 nan 8.210 nan 0.000 0.430 79 L N 1.863 122.978 121.223 -0.180 0.000 2.217 79 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 79 L C 2.962 179.731 176.870 -0.168 0.000 1.107 79 L CA 1.421 56.118 54.840 -0.239 0.000 0.783 79 L CB -0.422 41.333 42.059 -0.506 0.000 0.919 79 L HN 0.458 nan 8.230 nan 0.000 0.442 80 S N -0.606 115.016 115.700 -0.131 0.000 2.447 80 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 80 S C 1.853 176.418 174.600 -0.058 0.000 1.006 80 S CA 0.922 59.074 58.200 -0.079 0.000 0.957 80 S CB -0.074 63.094 63.200 -0.052 0.000 0.773 80 S HN 0.211 nan 8.310 nan 0.000 0.507 81 K N 1.423 121.788 120.400 -0.059 0.000 2.393 81 K HA 0.462 4.781 4.320 -0.001 0.000 0.193 81 K C 0.525 177.099 176.600 -0.044 0.000 1.026 81 K CA 0.495 56.756 56.287 -0.043 0.000 1.064 81 K CB 0.165 32.644 32.500 -0.035 0.000 0.833 81 K HN 0.432 nan 8.250 nan 0.000 0.521 82 A N 1.273 124.057 122.820 -0.060 0.000 2.805 82 A HA 0.120 4.439 4.320 -0.001 0.000 0.301 82 A C -0.038 177.521 177.584 -0.043 0.000 1.557 82 A CA -0.119 51.886 52.037 -0.053 0.000 1.254 82 A CB -0.307 18.651 19.000 -0.070 0.000 1.114 82 A HN 0.093 nan 8.150 nan 0.000 0.553 83 S N 2.580 118.261 115.700 -0.032 0.000 2.560 83 S HA 0.350 4.820 4.470 -0.001 0.000 0.323 83 S C 0.171 174.758 174.600 -0.022 0.000 1.191 83 S CA 0.172 58.356 58.200 -0.025 0.000 1.231 83 S CB -0.624 62.564 63.200 -0.020 0.000 1.224 83 S HN 0.679 nan 8.310 nan 0.000 0.545 84 S N 3.576 119.263 115.700 -0.021 0.000 2.541 84 S HA 0.434 4.903 4.470 -0.001 0.000 0.271 84 S C 0.043 174.637 174.600 -0.011 0.000 1.133 84 S CA -0.940 57.250 58.200 -0.016 0.000 0.876 84 S CB 2.072 65.263 63.200 -0.016 0.000 1.105 84 S HN 0.648 nan 8.310 nan 0.000 0.470 85 K N 1.663 122.058 120.400 -0.008 0.000 2.230 85 K HA 0.341 4.661 4.320 -0.001 0.000 0.219 85 K C 1.342 177.942 176.600 -0.000 0.000 1.033 85 K CA 0.082 56.365 56.287 -0.007 0.000 0.937 85 K CB 0.049 32.544 32.500 -0.008 0.000 1.018 85 K HN 0.352 nan 8.250 nan 0.000 0.463 86 K N 0.489 120.889 120.400 -0.001 0.000 2.374 86 K HA 0.338 4.658 4.320 -0.001 0.000 0.202 86 K C -0.494 176.109 176.600 0.004 0.000 1.040 86 K CA -0.171 56.116 56.287 -0.000 0.000 1.085 86 K CB 0.885 33.381 32.500 -0.007 0.000 0.873 86 K HN 0.222 nan 8.250 nan 0.000 0.539 87 A N 1.158 123.983 122.820 0.008 0.000 2.587 87 A HA -0.017 4.302 4.320 -0.001 0.000 0.233 87 A C 0.356 177.953 177.584 0.022 0.000 1.049 87 A CA 0.627 52.670 52.037 0.009 0.000 0.754 87 A CB 0.176 19.180 19.000 0.007 0.000 0.977 87 A HN 0.266 nan 8.150 nan 0.000 0.509 88 T N 0.938 115.497 114.554 0.009 0.000 2.847 88 T HA 0.562 4.911 4.350 -0.001 0.000 0.279 88 T C -0.145 174.567 174.700 0.019 0.000 0.984 88 T CA -0.298 61.808 62.100 0.009 0.000 0.988 88 T CB 0.192 69.052 68.868 -0.014 0.000 1.040 88 T HN 0.676 nan 8.240 nan 0.000 0.528 89 I N 1.828 122.409 120.570 0.018 0.000 2.582 89 I HA 0.546 4.715 4.170 -0.001 0.000 0.292 89 I C -0.846 175.222 176.117 -0.082 0.000 1.066 89 I CA -0.661 60.622 61.300 -0.027 0.000 1.053 89 I CB 1.756 39.731 38.000 -0.042 0.000 1.241 89 I HN 0.728 nan 8.210 nan 0.000 0.421 90 E N 7.196 127.348 120.200 -0.080 0.000 2.222 90 E HA 0.568 4.918 4.350 -0.001 0.000 0.267 90 E C -2.025 174.528 176.600 -0.077 0.000 0.884 90 E CA -0.743 55.611 56.400 -0.076 0.000 0.764 90 E CB 1.802 31.472 29.700 -0.051 0.000 1.169 90 E HN 0.544 nan 8.360 nan 0.000 0.413 91 L N 3.661 124.850 121.223 -0.057 0.000 2.372 91 L HA 0.364 4.703 4.340 -0.001 0.000 0.273 91 L C -0.469 176.437 176.870 0.061 0.000 0.989 91 L CA -0.499 54.354 54.840 0.021 0.000 0.841 91 L CB 1.697 43.805 42.059 0.083 0.000 1.225 91 L HN 0.537 nan 8.230 nan 0.000 0.414 92 T N -1.263 113.280 114.554 -0.018 0.000 2.859 92 T HA 0.482 4.831 4.350 -0.001 0.000 0.281 92 T C -0.133 174.380 174.700 -0.310 0.000 1.005 92 T CA -0.875 61.148 62.100 -0.127 0.000 1.025 92 T CB 1.891 70.689 68.868 -0.117 0.000 0.977 92 T HN 0.526 nan 8.240 nan 0.000 0.458 93 E N 1.142 120.854 120.200 -0.814 0.000 2.452 93 E HA 0.178 4.528 4.350 -0.001 0.000 0.261 93 E C -0.540 175.842 176.600 -0.363 0.000 0.987 93 E CA 0.134 55.946 56.400 -0.981 0.000 0.926 93 E CB 0.437 29.318 29.700 -1.364 0.000 0.934 93 E HN 0.602 nan 8.360 nan 0.000 0.452 94 T N 3.765 118.206 114.554 -0.189 0.000 2.932 94 T HA 0.054 4.403 4.350 -0.001 0.000 0.289 94 T C 0.294 174.974 174.700 -0.033 0.000 1.039 94 T CA -0.773 61.300 62.100 -0.045 0.000 1.024 94 T CB 1.407 70.320 68.868 0.076 0.000 1.090 94 T HN 0.502 nan 8.240 nan 0.000 0.496 95 D N 0.879 121.273 120.400 -0.011 0.000 2.190 95 D HA -0.088 4.552 4.640 -0.001 0.000 0.200 95 D C 1.783 178.089 176.300 0.010 0.000 0.992 95 D CA 1.428 55.424 54.000 -0.007 0.000 0.854 95 D CB 0.200 40.995 40.800 -0.007 0.000 0.936 95 D HN 0.438 nan 8.370 nan 0.000 0.462 96 S N -1.854 113.862 115.700 0.025 0.000 2.497 96 S HA 0.474 4.943 4.470 -0.001 0.000 0.218 96 S C 1.177 175.813 174.600 0.059 0.000 1.023 96 S CA 0.258 58.480 58.200 0.037 0.000 0.913 96 S CB 1.720 64.941 63.200 0.035 0.000 0.800 96 S HN 0.408 nan 8.310 nan 0.000 0.505 97 G N 0.794 109.636 108.800 0.069 0.000 2.528 97 G HA2 0.293 4.253 3.960 -0.001 0.000 0.078 97 G HA3 0.293 4.253 3.960 -0.001 0.000 0.078 97 G C -1.358 173.602 174.900 0.099 0.000 1.008 97 G CA -0.686 44.474 45.100 0.099 0.000 1.309 97 G HN 0.171 nan 8.290 nan 0.000 0.564 98 L N 0.435 121.736 121.223 0.131 0.000 2.298 98 L HA 0.791 5.130 4.340 -0.001 0.000 0.268 98 L C -0.419 176.484 176.870 0.056 0.000 1.010 98 L CA -0.901 54.011 54.840 0.121 0.000 0.812 98 L CB 2.091 44.264 42.059 0.189 0.000 1.331 98 L HN 0.530 nan 8.230 nan 0.000 0.450 99 K N 2.122 122.512 120.400 -0.017 0.000 2.793 99 K HA 0.381 4.700 4.320 -0.001 0.000 0.269 99 K C -1.611 174.916 176.600 -0.123 0.000 1.124 99 K CA -0.316 55.861 56.287 -0.184 0.000 1.074 99 K CB 0.947 33.328 32.500 -0.199 0.000 1.322 99 K HN 0.468 nan 8.250 nan 0.000 0.532 100 I N 6.217 126.730 120.570 -0.095 0.000 2.371 100 I HA 0.297 4.467 4.170 -0.001 0.000 0.290 100 I C 0.280 176.340 176.117 -0.096 0.000 1.028 100 I CA -0.772 60.505 61.300 -0.039 0.000 1.345 100 I CB 0.882 38.920 38.000 0.064 0.000 1.407 100 I HN 0.518 nan 8.210 nan 0.000 0.501 101 I N 6.251 126.773 120.570 -0.081 0.000 2.466 101 I HA 0.600 4.769 4.170 -0.001 0.000 0.289 101 I C -1.283 174.806 176.117 -0.046 0.000 1.026 101 I CA -0.552 60.700 61.300 -0.079 0.000 1.078 101 I CB 1.590 39.534 38.000 -0.094 0.000 1.249 101 I HN 0.336 nan 8.210 nan 0.000 0.429 102 I N 6.159 126.706 120.570 -0.038 0.000 2.530 102 I HA 0.574 4.744 4.170 -0.001 0.000 0.297 102 I C -0.334 175.769 176.117 -0.023 0.000 1.011 102 I CA -0.466 60.819 61.300 -0.024 0.000 1.107 102 I CB 2.033 40.019 38.000 -0.024 0.000 1.285 102 I HN 0.575 nan 8.210 nan 0.000 0.436 103 R N 2.934 123.424 120.500 -0.017 0.000 2.513 103 R HA 0.416 4.756 4.340 -0.001 0.000 0.301 103 R C -1.270 175.023 176.300 -0.012 0.000 0.968 103 R CA -0.752 55.339 56.100 -0.015 0.000 0.872 103 R CB 1.712 32.003 30.300 -0.015 0.000 1.177 103 R HN 0.498 nan 8.270 nan 0.000 0.444 104 D N 1.850 122.243 120.400 -0.013 0.000 2.198 104 D HA 0.002 4.641 4.640 -0.001 0.000 0.245 104 D C 0.391 176.685 176.300 -0.010 0.000 1.079 104 D CA -0.113 53.880 54.000 -0.011 0.000 0.854 104 D CB 1.772 42.564 40.800 -0.013 0.000 1.148 104 D HN 0.619 nan 8.370 nan 0.000 0.456 105 E N 3.753 123.947 120.200 -0.009 0.000 2.046 105 E HA -0.165 4.185 4.350 -0.001 0.000 0.190 105 E C 1.891 178.486 176.600 -0.008 0.000 0.982 105 E CA 2.258 58.653 56.400 -0.009 0.000 0.800 105 E CB -0.179 29.516 29.700 -0.008 0.000 0.756 105 E HN 0.457 nan 8.360 nan 0.000 0.449 106 K N 0.282 120.677 120.400 -0.008 0.000 2.155 106 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 106 K C 2.236 178.832 176.600 -0.007 0.000 1.052 106 K CA 1.637 57.920 56.287 -0.007 0.000 0.948 106 K CB -0.871 31.625 32.500 -0.008 0.000 0.728 106 K HN 0.410 nan 8.250 nan 0.000 0.448 107 S N -3.007 112.688 115.700 -0.008 0.000 2.499 107 S HA 0.384 4.853 4.470 -0.001 0.000 0.225 107 S C 1.886 176.482 174.600 -0.007 0.000 1.050 107 S CA 0.965 59.161 58.200 -0.007 0.000 0.928 107 S CB 0.433 63.627 63.200 -0.008 0.000 0.803 107 S HN 1.559 nan 8.310 nan 0.000 0.506 108 G N 1.350 110.146 108.800 -0.008 0.000 2.157 108 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.248 108 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.248 108 G C 0.194 175.090 174.900 -0.007 0.000 0.979 108 G CA -0.145 44.951 45.100 -0.007 0.000 0.650 108 G HN 1.325 nan 8.290 nan 0.000 0.529 109 A N 0.448 123.262 122.820 -0.009 0.000 2.410 109 A HA 0.594 4.913 4.320 -0.001 0.000 0.292 109 A C 0.578 178.155 177.584 -0.012 0.000 1.232 109 A CA 0.681 52.712 52.037 -0.009 0.000 0.893 109 A CB 0.161 19.154 19.000 -0.010 0.000 1.131 109 A HN 0.596 nan 8.150 nan 0.000 0.530 110 K N 3.222 123.616 120.400 -0.010 0.000 2.250 110 K HA 0.264 4.583 4.320 -0.001 0.000 0.285 110 K C -0.418 176.173 176.600 -0.016 0.000 1.097 110 K CA -0.091 56.188 56.287 -0.014 0.000 0.913 110 K CB 0.185 32.678 32.500 -0.012 0.000 1.179 110 K HN 0.599 nan 8.250 nan 0.000 0.462 111 S N 2.603 118.289 115.700 -0.023 0.000 2.422 111 S HA 0.162 4.632 4.470 -0.001 0.000 0.298 111 S C -0.073 174.499 174.600 -0.047 0.000 1.118 111 S CA -0.887 57.297 58.200 -0.026 0.000 1.083 111 S CB 1.093 64.277 63.200 -0.027 0.000 0.971 111 S HN 0.630 nan 8.310 nan 0.000 0.478 112 T N 1.548 116.068 114.554 -0.057 0.000 2.771 112 T HA 0.622 4.971 4.350 -0.001 0.000 0.281 112 T C -0.369 174.234 174.700 -0.161 0.000 0.982 112 T CA -0.943 61.072 62.100 -0.141 0.000 0.978 112 T CB 0.207 68.961 68.868 -0.191 0.000 0.930 112 T HN 0.470 nan 8.240 nan 0.000 0.447 113 I N 4.143 124.597 120.570 -0.194 0.000 2.362 113 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 113 I C -0.811 175.196 176.117 -0.183 0.000 0.994 113 I CA -1.376 59.861 61.300 -0.105 0.000 1.158 113 I CB 0.679 38.668 38.000 -0.018 0.000 1.315 113 I HN 0.744 nan 8.210 nan 0.000 0.451 114 Y N 6.850 127.171 120.300 0.034 0.000 2.454 114 Y HA 0.510 5.059 4.550 -0.001 0.000 0.345 114 Y C 0.611 176.538 175.900 0.045 0.000 0.970 114 Y CA -0.585 57.535 58.100 0.034 0.000 1.204 114 Y CB 1.033 39.505 38.460 0.020 0.000 1.122 114 Y HN 0.454 nan 8.280 nan 0.000 0.514 115 I N 0.373 121.047 120.570 0.172 0.000 2.569 115 I HA 0.590 4.759 4.170 -0.001 0.000 0.296 115 I C -0.639 175.556 176.117 0.130 0.000 1.028 115 I CA -1.454 59.931 61.300 0.141 0.000 1.082 115 I CB 1.911 39.986 38.000 0.124 0.000 1.264 115 I HN 0.287 nan 8.210 nan 0.000 0.429 116 K N 4.018 124.480 120.400 0.104 0.000 2.326 116 K HA 0.706 5.025 4.320 -0.001 0.000 0.275 116 K C -0.685 175.965 176.600 0.083 0.000 1.018 116 K CA -0.037 56.301 56.287 0.085 0.000 0.962 116 K CB 0.896 33.434 32.500 0.063 0.000 0.953 116 K HN 0.936 nan 8.250 nan 0.000 0.475 117 A N 3.334 126.202 122.820 0.080 0.000 2.517 117 A HA 0.300 4.619 4.320 -0.001 0.000 0.297 117 A C -1.676 175.947 177.584 0.064 0.000 1.050 117 A CA -0.772 51.312 52.037 0.077 0.000 0.694 117 A CB 1.449 20.516 19.000 0.112 0.000 1.277 117 A HN 0.728 nan 8.150 nan 0.000 0.400 118 E N 2.310 122.535 120.200 0.042 0.000 2.089 118 E HA 0.369 4.718 4.350 -0.001 0.000 0.284 118 E C -0.274 176.339 176.600 0.022 0.000 1.023 118 E CA -0.197 56.221 56.400 0.031 0.000 0.819 118 E CB 0.476 30.186 29.700 0.017 0.000 1.076 118 E HN 0.439 nan 8.360 nan 0.000 0.396 119 K N 2.633 123.057 120.400 0.039 0.000 2.219 119 K HA 0.517 4.836 4.320 -0.001 0.000 0.258 119 K C 0.264 176.861 176.600 -0.004 0.000 1.008 119 K CA 0.188 56.492 56.287 0.029 0.000 0.928 119 K CB 1.238 33.784 32.500 0.076 0.000 0.983 119 K HN 0.725 nan 8.250 nan 0.000 0.484 120 G N 0.047 108.828 108.800 -0.032 0.000 2.731 120 G HA2 0.228 4.187 3.960 -0.001 0.000 0.309 120 G HA3 0.228 4.187 3.960 -0.001 0.000 0.309 120 G C -1.671 173.202 174.900 -0.045 0.000 1.273 120 G CA -0.633 44.445 45.100 -0.037 0.000 0.798 120 G HN 0.570 nan 8.290 nan 0.000 0.509 121 Q N -0.376 119.399 119.800 -0.042 0.000 2.226 121 Q HA 0.625 4.964 4.340 -0.001 0.000 0.256 121 Q C 0.138 176.103 176.000 -0.057 0.000 0.962 121 Q CA -0.910 54.870 55.803 -0.037 0.000 0.887 121 Q CB 2.184 30.913 28.738 -0.017 0.000 1.282 121 Q HN 0.756 nan 8.270 nan 0.000 0.449 122 V N -0.565 119.319 119.914 -0.050 0.000 2.694 122 V HA 0.025 4.145 4.120 -0.001 0.000 0.306 122 V C 0.205 176.293 176.094 -0.010 0.000 1.054 122 V CA -0.303 61.963 62.300 -0.058 0.000 1.161 122 V CB -0.285 31.542 31.823 0.005 0.000 0.916 122 V HN 0.811 nan 8.190 nan 0.000 0.490 123 E N 2.259 122.448 120.200 -0.019 0.000 2.409 123 E HA 0.212 4.562 4.350 -0.001 0.000 0.257 123 E C -0.411 176.303 176.600 0.189 0.000 1.150 123 E CA -0.527 55.910 56.400 0.062 0.000 0.942 123 E CB 0.460 30.195 29.700 0.059 0.000 0.979 123 E HN 0.752 nan 8.360 nan 0.000 0.447 124 Q N 2.060 121.939 119.800 0.133 0.000 2.303 124 Q HA 0.172 4.512 4.340 -0.001 0.000 0.257 124 Q C -1.079 174.938 176.000 0.030 0.000 0.941 124 Q CA -0.544 55.319 55.803 0.100 0.000 0.931 124 Q CB 0.838 29.587 28.738 0.018 0.000 1.215 124 Q HN 0.381 nan 8.270 nan 0.000 0.437 125 L N 4.763 125.872 121.223 -0.191 0.000 2.455 125 L HA 0.454 4.793 4.340 -0.001 0.000 0.272 125 L C -1.084 175.612 176.870 -0.289 0.000 1.174 125 L CA 0.884 55.413 54.840 -0.518 0.000 0.869 125 L CB -0.223 41.055 42.059 -1.302 0.000 1.130 125 L HN 0.851 nan 8.230 nan 0.000 0.474 126 T N 2.288 116.710 114.554 -0.220 0.000 2.868 126 T HA 0.522 4.871 4.350 -0.001 0.000 0.306 126 T C -0.988 173.591 174.700 -0.200 0.000 1.224 126 T CA -0.791 61.199 62.100 -0.184 0.000 1.012 126 T CB 2.172 70.955 68.868 -0.143 0.000 1.221 126 T HN 0.569 nan 8.240 nan 0.000 0.499 127 E N 1.820 121.901 120.200 -0.199 0.000 2.216 127 E HA 0.515 4.864 4.350 -0.001 0.000 0.260 127 E C -2.671 173.732 176.600 -0.329 0.000 0.880 127 E CA -2.137 54.122 56.400 -0.236 0.000 0.765 127 E CB 0.988 30.627 29.700 -0.101 0.000 1.174 127 E HN 0.345 nan 8.360 nan 0.000 0.417 128 P HA -0.173 nan 4.420 nan 0.000 0.252 128 P C -0.817 176.291 177.300 -0.320 0.000 1.136 128 P CA 0.554 63.311 63.100 -0.572 0.000 0.778 128 P CB 0.230 31.247 31.700 -1.139 0.000 0.722 129 K N 3.840 124.130 120.400 -0.182 0.000 2.220 129 K HA 0.351 4.670 4.320 -0.001 0.000 0.283 129 K C -0.887 175.682 176.600 -0.052 0.000 1.098 129 K CA -0.358 55.876 56.287 -0.089 0.000 0.928 129 K CB 0.186 32.643 32.500 -0.072 0.000 1.214 129 K HN 0.285 nan 8.250 nan 0.000 0.442 130 V N 3.701 123.614 119.914 -0.002 0.000 3.077 130 V HA 0.277 4.396 4.120 -0.001 0.000 0.299 130 V C -1.743 174.401 176.094 0.083 0.000 1.276 130 V CA -1.068 61.255 62.300 0.040 0.000 0.993 130 V CB 2.210 34.063 31.823 0.051 0.000 1.076 130 V HN 0.799 nan 8.190 nan 0.000 0.434 131 N N 5.184 123.922 118.700 0.064 0.000 2.422 131 N HA 0.475 5.215 4.740 -0.001 0.000 0.266 131 N C -1.254 174.289 175.510 0.056 0.000 1.007 131 N CA -0.282 52.800 53.050 0.053 0.000 0.941 131 N CB 1.202 39.705 38.487 0.027 0.000 1.115 131 N HN 0.691 nan 8.380 nan 0.000 0.492 132 L N 3.363 124.616 121.223 0.050 0.000 2.295 132 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 132 L C 1.435 178.275 176.870 -0.049 0.000 1.018 132 L CA -0.501 54.350 54.840 0.018 0.000 0.841 132 L CB 1.508 43.596 42.059 0.048 0.000 1.218 132 L HN 0.547 nan 8.230 nan 0.000 0.424 133 A N 3.721 126.486 122.820 -0.090 0.000 1.898 133 A HA 0.028 4.348 4.320 -0.001 0.000 0.216 133 A C 0.922 178.416 177.584 -0.150 0.000 1.181 133 A CA 0.870 52.844 52.037 -0.104 0.000 0.620 133 A CB 0.011 18.951 19.000 -0.098 0.000 0.819 133 A HN 0.405 nan 8.150 nan 0.000 0.442 134 V N 2.030 121.767 119.914 -0.296 0.000 2.432 134 V HA 0.276 4.395 4.120 -0.001 0.000 0.275 134 V C -0.654 175.351 176.094 -0.147 0.000 1.043 134 V CA -0.690 61.432 62.300 -0.298 0.000 0.925 134 V CB 1.025 32.438 31.823 -0.683 0.000 0.985 134 V HN 0.452 nan 8.190 nan 0.000 0.466 135 N N 4.810 123.509 118.700 -0.003 0.000 2.346 135 N HA 0.596 5.336 4.740 -0.001 0.000 0.289 135 N C -1.147 174.471 175.510 0.180 0.000 1.027 135 N CA -0.262 52.807 53.050 0.032 0.000 0.864 135 N CB 2.724 41.208 38.487 -0.004 0.000 1.370 135 N HN 0.660 nan 8.380 nan 0.000 0.481 136 F N -0.808 119.173 119.950 0.051 0.000 2.576 136 F HA 0.658 5.184 4.527 -0.001 0.000 0.313 136 F C -0.057 175.771 175.800 0.047 0.000 1.078 136 F CA -0.955 57.078 58.000 0.055 0.000 0.921 136 F CB 1.849 40.897 39.000 0.079 0.000 1.232 136 F HN 0.144 nan 8.300 nan 0.000 0.459 137 T N 0.870 115.522 114.554 0.163 0.000 2.824 137 T HA 0.657 5.007 4.350 -0.001 0.000 0.282 137 T C -0.731 174.055 174.700 0.144 0.000 0.993 137 T CA 0.223 62.362 62.100 0.065 0.000 0.967 137 T CB 1.768 70.653 68.868 0.028 0.000 0.960 137 T HN 1.172 nan 8.240 nan 0.000 0.441 138 T N 2.088 116.711 114.554 0.116 0.000 2.606 138 T HA 0.432 4.782 4.350 -0.001 0.000 0.232 138 T C -1.749 173.001 174.700 0.083 0.000 0.853 138 T CA -0.356 61.825 62.100 0.136 0.000 1.301 138 T CB 0.994 69.998 68.868 0.227 0.000 1.633 138 T HN 0.698 nan 8.240 nan 0.000 0.448 139 D N 0.071 120.523 120.400 0.086 0.000 2.738 139 D HA 0.327 4.966 4.640 -0.001 0.000 0.237 139 D C 0.624 176.953 176.300 0.048 0.000 1.123 139 D CA -0.196 53.839 54.000 0.059 0.000 0.856 139 D CB 2.396 43.230 40.800 0.058 0.000 1.552 139 D HN 0.650 nan 8.370 nan 0.000 0.480 140 E N 1.266 121.485 120.200 0.032 0.000 2.171 140 E HA -0.245 4.104 4.350 -0.001 0.000 0.197 140 E C 1.488 178.091 176.600 0.004 0.000 0.997 140 E CA 2.056 58.462 56.400 0.011 0.000 0.810 140 E CB -0.335 29.382 29.700 0.028 0.000 0.738 140 E HN 0.288 nan 8.360 nan 0.000 0.467 141 S N 0.363 116.075 115.700 0.019 0.000 2.355 141 S HA -0.134 4.335 4.470 -0.001 0.000 0.222 141 S C 2.145 176.764 174.600 0.031 0.000 1.031 141 S CA 1.069 59.280 58.200 0.018 0.000 0.993 141 S CB -0.871 62.341 63.200 0.021 0.000 0.859 141 S HN 0.166 nan 8.310 nan 0.000 0.453 142 V N 2.128 122.075 119.914 0.054 0.000 2.287 142 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 142 V C 2.667 178.821 176.094 0.100 0.000 1.053 142 V CA 1.524 63.872 62.300 0.081 0.000 1.027 142 V CB -0.876 31.011 31.823 0.107 0.000 0.646 142 V HN 0.393 nan 8.190 nan 0.000 0.447 143 L N 0.175 121.454 121.223 0.092 0.000 2.046 143 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 143 L C 2.199 179.081 176.870 0.019 0.000 1.077 143 L CA 1.913 56.812 54.840 0.098 0.000 0.747 143 L CB -2.015 40.041 42.059 -0.004 0.000 0.896 143 L HN 0.394 nan 8.230 nan 0.000 0.432 144 N N -0.776 117.905 118.700 -0.032 0.000 2.223 144 N HA -0.142 4.598 4.740 -0.001 0.000 0.185 144 N C 1.906 177.410 175.510 -0.010 0.000 1.016 144 N CA 0.980 53.998 53.050 -0.053 0.000 0.863 144 N CB -0.112 38.345 38.487 -0.051 0.000 0.983 144 N HN 0.112 nan 8.380 nan 0.000 0.429 145 V N 0.753 120.680 119.914 0.021 0.000 2.358 145 V HA -0.178 3.941 4.120 -0.001 0.000 0.246 145 V C 2.037 178.149 176.094 0.031 0.000 1.047 145 V CA 1.317 63.630 62.300 0.023 0.000 1.035 145 V CB -0.487 31.362 31.823 0.042 0.000 0.658 145 V HN 0.288 nan 8.190 nan 0.000 0.452 146 I N 0.678 121.311 120.570 0.106 0.000 2.142 146 I HA -0.224 3.946 4.170 -0.001 0.000 0.240 146 I C 2.751 178.965 176.117 0.161 0.000 1.078 146 I CA 1.530 62.925 61.300 0.159 0.000 1.343 146 I CB -0.676 37.483 38.000 0.265 0.000 1.046 146 I HN 0.281 nan 8.210 nan 0.000 0.405 147 A N 0.791 123.771 122.820 0.267 0.000 1.908 147 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 147 A C 2.493 180.107 177.584 0.050 0.000 1.181 147 A CA 2.147 54.326 52.037 0.236 0.000 0.627 147 A CB -0.831 18.162 19.000 -0.013 0.000 0.818 147 A HN 0.467 nan 8.150 nan 0.000 0.445 148 A N 0.579 123.389 122.820 -0.016 0.000 1.968 148 A HA -0.049 4.270 4.320 -0.001 0.000 0.217 148 A C 1.597 179.112 177.584 -0.116 0.000 1.169 148 A CA 1.767 53.770 52.037 -0.056 0.000 0.638 148 A CB -0.526 18.444 19.000 -0.051 0.000 0.812 148 A HN 0.673 nan 8.150 nan 0.000 0.446 149 D N -1.236 119.040 120.400 -0.206 0.000 2.346 149 D HA 0.048 4.688 4.640 -0.001 0.000 0.206 149 D C 1.352 177.336 176.300 -0.527 0.000 1.001 149 D CA 0.614 54.382 54.000 -0.386 0.000 0.871 149 D CB -0.273 40.235 40.800 -0.485 0.000 0.943 149 D HN 0.134 nan 8.370 nan 0.000 0.518 150 V N 1.190 120.885 119.914 -0.365 0.000 2.307 150 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 150 V C 2.771 178.816 176.094 -0.082 0.000 1.045 150 V CA 2.244 64.438 62.300 -0.177 0.000 1.024 150 V CB -0.852 30.957 31.823 -0.024 0.000 0.651 150 V HN 0.562 nan 8.190 nan 0.000 0.449 151 T N -1.278 113.245 114.554 -0.052 0.000 2.995 151 T HA -0.137 4.213 4.350 -0.001 0.000 0.269 151 T C 1.828 176.506 174.700 -0.037 0.000 1.091 151 T CA 1.481 63.568 62.100 -0.022 0.000 1.128 151 T CB -0.312 68.552 68.868 -0.006 0.000 0.891 151 T HN 0.316 nan 8.240 nan 0.000 0.492 152 L N 1.992 123.173 121.223 -0.069 0.000 2.141 152 L HA 0.164 4.503 4.340 -0.001 0.000 0.209 152 L C 2.455 179.302 176.870 -0.039 0.000 1.094 152 L CA 1.634 56.440 54.840 -0.058 0.000 0.763 152 L CB -0.368 41.642 42.059 -0.082 0.000 0.908 152 L HN 0.346 nan 8.230 nan 0.000 0.437 153 V N -3.332 116.558 119.914 -0.040 0.000 3.307 153 V HA 0.642 4.761 4.120 -0.001 0.000 0.253 153 V C 0.962 177.061 176.094 0.007 0.000 1.149 153 V CA 0.524 62.822 62.300 -0.004 0.000 1.112 153 V CB -0.415 31.425 31.823 0.029 0.000 0.777 153 V HN 0.458 nan 8.190 nan 0.000 0.464 154 G N -0.621 108.180 108.800 0.002 0.000 2.570 154 G HA2 0.402 4.361 3.960 -0.001 0.000 0.310 154 G HA3 0.402 4.361 3.960 -0.001 0.000 0.310 154 G C -0.311 174.594 174.900 0.009 0.000 1.266 154 G CA 0.523 45.628 45.100 0.008 0.000 0.825 154 G HN -0.046 nan 8.290 nan 0.000 0.483 155 E N -0.556 119.651 120.200 0.012 0.000 2.485 155 E HA 0.171 4.520 4.350 -0.001 0.000 0.213 155 E C 0.421 177.035 176.600 0.022 0.000 0.923 155 E CA 0.326 56.736 56.400 0.017 0.000 1.054 155 E CB 0.802 30.510 29.700 0.014 0.000 1.077 155 E HN 0.525 nan 8.360 nan 0.000 0.509 159 I N 2.331 122.783 120.570 -0.196 0.000 2.392 159 I HA 0.638 4.807 4.170 -0.001 0.000 0.295 159 I C -0.405 175.627 176.117 -0.141 0.000 0.985 159 I CA -0.002 61.148 61.300 -0.249 0.000 1.221 159 I CB 1.400 39.139 38.000 -0.435 0.000 1.366 159 I HN 0.814 nan 8.210 nan 0.000 0.467 160 S N 3.469 119.146 115.700 -0.039 0.000 2.596 160 S HA 0.616 5.086 4.470 -0.001 0.000 0.270 160 S C -0.689 173.989 174.600 0.130 0.000 1.155 160 S CA -0.663 57.597 58.200 0.100 0.000 0.827 160 S CB 1.614 64.823 63.200 0.015 0.000 1.130 160 S HN 0.685 nan 8.310 nan 0.000 0.467 161 T N -0.107 114.534 114.554 0.145 0.000 2.902 161 T HA 0.748 5.098 4.350 -0.001 0.000 0.283 161 T C -0.164 174.578 174.700 0.071 0.000 1.009 161 T CA -0.687 61.474 62.100 0.101 0.000 1.051 161 T CB 1.611 70.525 68.868 0.076 0.000 0.999 161 T HN 0.734 nan 8.240 nan 0.000 0.474 162 E N 0.829 121.074 120.200 0.075 0.000 4.087 162 E HA 0.285 4.634 4.350 -0.001 0.000 0.195 162 E C -0.762 175.872 176.600 0.056 0.000 0.963 162 E CA -0.699 55.748 56.400 0.079 0.000 1.167 162 E CB 0.556 30.339 29.700 0.138 0.000 1.838 162 E HN 0.641 nan 8.360 nan 0.000 0.390 163 E N 1.585 121.816 120.200 0.052 0.000 1.993 163 E HA 0.084 4.433 4.350 -0.001 0.000 0.271 163 E C -1.215 175.401 176.600 0.026 0.000 1.008 163 E CA 0.141 56.558 56.400 0.028 0.000 0.814 163 E CB -0.167 29.540 29.700 0.013 0.000 1.098 163 E HN 0.373 nan 8.360 nan 0.000 0.407 164 D N 2.641 123.056 120.400 0.026 0.000 3.059 164 D HA -0.206 4.434 4.640 -0.001 0.000 0.220 164 D C -0.738 175.580 176.300 0.030 0.000 1.169 164 D CA 1.119 55.133 54.000 0.024 0.000 0.902 164 D CB -0.476 40.333 40.800 0.014 0.000 1.116 164 D HN 0.485 nan 8.370 nan 0.000 0.417 165 K N -0.275 120.154 120.400 0.048 0.000 2.422 165 K HA 0.607 4.926 4.320 -0.001 0.000 0.251 165 K C -0.353 176.274 176.600 0.045 0.000 0.933 165 K CA -0.859 55.470 56.287 0.070 0.000 0.798 165 K CB 2.094 34.693 32.500 0.164 0.000 1.238 165 K HN -0.154 nan 8.250 nan 0.000 0.428 166 I N 2.359 122.908 120.570 -0.035 0.000 2.353 166 I HA 0.195 4.364 4.170 -0.001 0.000 0.293 166 I C -0.192 175.822 176.117 -0.172 0.000 0.992 166 I CA -0.113 61.121 61.300 -0.109 0.000 1.268 166 I CB 1.128 38.944 38.000 -0.308 0.000 1.387 166 I HN 0.379 nan 8.210 nan 0.000 0.478 167 K N 7.075 127.341 120.400 -0.223 0.000 2.244 167 K HA 0.683 5.002 4.320 -0.001 0.000 0.260 167 K C -1.372 174.995 176.600 -0.388 0.000 0.951 167 K CA -0.512 55.482 56.287 -0.488 0.000 0.826 167 K CB 1.066 33.259 32.500 -0.511 0.000 1.108 167 K HN 0.528 nan 8.250 nan 0.000 0.433 168 I N 4.466 124.761 120.570 -0.458 0.000 2.439 168 I HA 0.177 4.346 4.170 -0.001 0.000 0.285 168 I C -0.815 175.077 176.117 -0.376 0.000 1.021 168 I CA -0.402 60.704 61.300 -0.324 0.000 1.091 168 I CB 1.858 39.729 38.000 -0.214 0.000 1.242 168 I HN 0.672 nan 8.210 nan 0.000 0.439 169 E N 6.313 126.358 120.200 -0.260 0.000 2.312 169 E HA 0.944 5.293 4.350 -0.001 0.000 0.267 169 E C -1.318 175.248 176.600 -0.057 0.000 0.894 169 E CA -1.121 55.154 56.400 -0.209 0.000 0.773 169 E CB 2.799 32.378 29.700 -0.202 0.000 1.241 169 E HN 0.500 nan 8.360 nan 0.000 0.432 170 A N 0.982 123.825 122.820 0.039 0.000 2.609 170 A HA 0.909 5.228 4.320 -0.001 0.000 0.291 170 A C -0.010 177.614 177.584 0.067 0.000 1.096 170 A CA -0.227 51.847 52.037 0.063 0.000 0.684 170 A CB 1.329 20.395 19.000 0.109 0.000 1.282 170 A HN 1.474 nan 8.150 nan 0.000 0.412 171 G N 0.006 108.829 108.800 0.037 0.000 2.592 171 G HA2 0.460 4.420 3.960 -0.001 0.000 0.684 171 G HA3 0.460 4.420 3.960 -0.001 0.000 0.684 171 G C -0.674 174.234 174.900 0.014 0.000 1.291 171 G CA 0.293 45.411 45.100 0.031 0.000 0.891 171 G HN 1.904 nan 8.290 nan 0.000 0.544 172 E N -0.711 119.497 120.200 0.013 0.000 2.405 172 E HA 0.689 5.038 4.350 -0.001 0.000 0.249 172 E C 1.156 177.760 176.600 0.007 0.000 1.028 172 E CA -0.059 56.345 56.400 0.006 0.000 0.897 172 E CB 0.661 30.364 29.700 0.004 0.000 1.262 172 E HN 0.589 nan 8.360 nan 0.000 0.442 173 E N 0.361 120.564 120.200 0.004 0.000 2.187 173 E HA -0.167 4.182 4.350 -0.001 0.000 0.199 173 E C 1.510 178.115 176.600 0.008 0.000 1.004 173 E CA 2.250 58.653 56.400 0.004 0.000 0.813 173 E CB -0.813 28.888 29.700 0.002 0.000 0.736 173 E HN 0.633 nan 8.360 nan 0.000 0.468 174 G N 0.458 109.263 108.800 0.009 0.000 2.679 174 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.214 174 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.214 174 G C 0.006 174.916 174.900 0.016 0.000 1.315 174 G CA 0.664 45.770 45.100 0.011 0.000 0.836 174 G HN 0.295 nan 8.290 nan 0.000 0.580 175 K N 1.635 122.047 120.400 0.020 0.000 2.290 175 K HA 0.388 4.707 4.320 -0.001 0.000 0.250 175 K C -0.329 176.297 176.600 0.042 0.000 1.092 175 K CA -0.269 56.036 56.287 0.029 0.000 1.006 175 K CB 1.381 33.897 32.500 0.026 0.000 1.549 175 K HN 0.098 nan 8.250 nan 0.000 0.436 176 R N 1.698 122.224 120.500 0.044 0.000 2.459 176 R HA 0.214 4.553 4.340 -0.001 0.000 0.281 176 R C -0.764 175.602 176.300 0.109 0.000 1.050 176 R CA -0.637 55.496 56.100 0.054 0.000 1.055 176 R CB 0.710 31.021 30.300 0.019 0.000 1.045 176 R HN 0.435 nan 8.270 nan 0.000 0.495 177 Y N 1.224 121.509 120.300 -0.025 0.000 2.393 177 Y HA 0.449 4.998 4.550 -0.001 0.000 0.341 177 Y C -1.249 174.618 175.900 -0.055 0.000 0.988 177 Y CA -0.800 57.282 58.100 -0.030 0.000 1.078 177 Y CB 1.472 39.914 38.460 -0.030 0.000 1.203 177 Y HN 0.214 nan 8.280 nan 0.000 0.453 178 V N 5.259 124.681 119.914 -0.820 0.000 2.612 178 V HA 0.814 4.933 4.120 -0.001 0.000 0.301 178 V C -0.879 174.684 176.094 -0.884 0.000 1.059 178 V CA -0.543 61.300 62.300 -0.761 0.000 0.886 178 V CB 1.340 32.964 31.823 -0.332 0.000 1.007 178 V HN 1.010 nan 8.190 nan 0.000 0.426 179 A N 4.599 126.899 122.820 -0.867 0.000 2.365 179 A HA 0.956 5.276 4.320 -0.001 0.000 0.318 179 A C -1.388 175.910 177.584 -0.478 0.000 1.091 179 A CA -0.383 51.370 52.037 -0.473 0.000 0.763 179 A CB 1.132 19.975 19.000 -0.263 0.000 1.248 179 A HN 0.627 nan 8.150 nan 0.000 0.442 180 F N 1.824 121.691 119.950 -0.138 0.000 2.449 180 F HA 0.596 5.122 4.527 -0.001 0.000 0.342 180 F C 0.092 175.836 175.800 -0.093 0.000 1.127 180 F CA -0.249 57.684 58.000 -0.111 0.000 0.975 180 F CB 1.675 40.622 39.000 -0.089 0.000 1.146 180 F HN 0.415 nan 8.300 nan 0.000 0.444 184 D N 2.085 122.506 120.400 0.036 0.000 2.946 184 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 184 D C -0.619 175.698 176.300 0.029 0.000 1.068 184 D CA 1.220 55.239 54.000 0.032 0.000 1.011 184 D CB -0.445 40.370 40.800 0.025 0.000 1.105 184 D HN 0.626 nan 8.370 nan 0.000 0.425 185 K N 0.103 120.521 120.400 0.029 0.000 2.992 185 K HA 0.219 4.538 4.320 -0.001 0.000 0.178 185 K C -2.204 174.414 176.600 0.031 0.000 1.122 185 K CA -0.671 55.632 56.287 0.028 0.000 0.926 185 K CB 1.948 34.460 32.500 0.020 0.000 1.121 185 K HN -0.048 nan 8.250 nan 0.000 0.610 186 P HA 0.147 nan 4.420 nan 0.000 0.282 186 P C -0.132 177.206 177.300 0.064 0.000 1.373 186 P CA -0.251 62.879 63.100 0.049 0.000 1.001 186 P CB 0.463 32.197 31.700 0.057 0.000 1.489 187 L N 0.770 122.033 121.223 0.066 0.000 2.485 187 L HA 0.072 4.412 4.340 -0.001 0.000 0.275 187 L C 1.782 178.708 176.870 0.092 0.000 1.207 187 L CA 0.156 55.059 54.840 0.105 0.000 0.855 187 L CB 0.407 42.528 42.059 0.103 0.000 1.114 187 L HN -0.110 nan 8.230 nan 0.000 0.485 188 K N 1.379 121.842 120.400 0.106 0.000 2.098 188 K HA 0.049 4.369 4.320 -0.001 0.000 0.203 188 K C 0.211 176.856 176.600 0.075 0.000 1.051 188 K CA 0.766 57.100 56.287 0.078 0.000 0.957 188 K CB 0.210 32.753 32.500 0.071 0.000 0.738 188 K HN 0.451 nan 8.250 nan 0.000 0.447 189 E N 0.033 120.291 120.200 0.096 0.000 2.383 189 E HA 0.449 4.798 4.350 -0.001 0.000 0.275 189 E C -2.007 174.668 176.600 0.124 0.000 0.918 189 E CA -0.499 55.953 56.400 0.087 0.000 0.764 189 E CB 1.953 31.694 29.700 0.068 0.000 1.252 189 E HN -0.042 nan 8.360 nan 0.000 0.449 190 L N 2.330 123.614 121.223 0.101 0.000 2.505 190 L HA 0.648 4.988 4.340 -0.001 0.000 0.266 190 L C -1.559 175.358 176.870 0.078 0.000 0.954 190 L CA -0.327 54.584 54.840 0.118 0.000 0.852 190 L CB 1.799 43.914 42.059 0.093 0.000 1.282 190 L HN 0.581 nan 8.230 nan 0.000 0.403 191 S N 5.656 121.403 115.700 0.078 0.000 2.557 191 S HA 0.730 5.199 4.470 -0.001 0.000 0.291 191 S C -1.069 173.545 174.600 0.022 0.000 1.116 191 S CA -0.498 57.726 58.200 0.040 0.000 0.992 191 S CB 1.465 64.680 63.200 0.025 0.000 1.028 191 S HN 0.523 nan 8.310 nan 0.000 0.484 192 I N 4.570 125.143 120.570 0.006 0.000 2.493 192 I HA 0.313 4.483 4.170 -0.001 0.000 0.279 192 I C -0.266 175.839 176.117 -0.021 0.000 1.045 192 I CA -0.622 60.667 61.300 -0.018 0.000 1.106 192 I CB 1.759 39.755 38.000 -0.007 0.000 1.216 192 I HN 0.576 nan 8.210 nan 0.000 0.459 193 D N 2.635 123.015 120.400 -0.033 0.000 2.091 193 D HA -0.036 4.604 4.640 -0.001 0.000 0.199 193 D C 0.891 177.177 176.300 -0.023 0.000 0.980 193 D CA 1.560 55.545 54.000 -0.024 0.000 0.831 193 D CB 0.188 40.972 40.800 -0.026 0.000 0.987 193 D HN 0.543 nan 8.370 nan 0.000 0.460 194 T N -2.468 112.065 114.554 -0.034 0.000 2.971 194 T HA 0.401 4.751 4.350 -0.001 0.000 0.304 194 T C -0.142 174.538 174.700 -0.032 0.000 1.038 194 T CA -0.911 61.174 62.100 -0.025 0.000 1.007 194 T CB 2.103 70.959 68.868 -0.020 0.000 1.055 194 T HN -0.044 nan 8.240 nan 0.000 0.451 195 S N 1.738 117.430 115.700 -0.013 0.000 2.643 195 S HA 0.392 4.862 4.470 -0.001 0.000 0.310 195 S C 0.265 174.866 174.600 0.001 0.000 1.253 195 S CA 0.358 58.558 58.200 -0.001 0.000 1.047 195 S CB -0.849 62.358 63.200 0.013 0.000 0.767 195 S HN 1.682 nan 8.310 nan 0.000 0.498 196 A N 3.385 126.218 122.820 0.023 0.000 2.604 196 A HA 0.727 5.047 4.320 -0.001 0.000 0.295 196 A C -0.599 177.101 177.584 0.193 0.000 1.067 196 A CA -0.432 51.642 52.037 0.062 0.000 0.683 196 A CB 1.874 20.851 19.000 -0.039 0.000 1.281 196 A HN 1.044 nan 8.150 nan 0.000 0.407 197 S N 0.009 115.830 115.700 0.203 0.000 2.546 197 S HA 0.848 5.317 4.470 -0.001 0.000 0.272 197 S C -0.838 173.838 174.600 0.128 0.000 1.140 197 S CA 0.175 58.488 58.200 0.188 0.000 0.920 197 S CB 1.643 64.887 63.200 0.073 0.000 1.083 197 S HN 1.865 nan 8.310 nan 0.000 0.476 198 S N 1.823 117.545 115.700 0.036 0.000 2.656 198 S HA 0.847 5.317 4.470 -0.001 0.000 0.273 198 S C -1.701 172.684 174.600 -0.359 0.000 1.168 198 S CA -0.444 57.661 58.200 -0.159 0.000 0.817 198 S CB 1.740 64.861 63.200 -0.133 0.000 1.146 198 S HN 0.740 nan 8.310 nan 0.000 0.475 199 S N 1.070 116.415 115.700 -0.593 0.000 2.557 199 S HA 0.759 5.229 4.470 -0.001 0.000 0.291 199 S C -1.897 172.273 174.600 -0.717 0.000 1.116 199 S CA -0.448 57.456 58.200 -0.492 0.000 0.992 199 S CB 0.961 64.011 63.200 -0.250 0.000 1.028 199 S HN 0.569 nan 8.310 nan 0.000 0.484 200 Y N 0.211 120.461 120.300 -0.083 0.000 2.605 200 Y HA 0.586 5.135 4.550 -0.001 0.000 0.343 200 Y C 0.577 176.461 175.900 -0.027 0.000 1.036 200 Y CA -1.100 56.973 58.100 -0.044 0.000 1.065 200 Y CB 1.211 39.639 38.460 -0.053 0.000 1.288 200 Y HN 0.593 nan 8.280 nan 0.000 0.481 201 S N 0.749 116.561 115.700 0.187 0.000 2.537 201 S HA 0.261 4.731 4.470 -0.001 0.000 0.286 201 S C 0.989 175.670 174.600 0.136 0.000 1.299 201 S CA 0.143 58.417 58.200 0.122 0.000 1.067 201 S CB 0.635 63.902 63.200 0.112 0.000 0.864 201 S HN 0.865 nan 8.310 nan 0.000 0.494 202 A N 4.395 127.273 122.820 0.097 0.000 1.873 202 A HA 0.050 4.369 4.320 -0.001 0.000 0.215 202 A C 1.199 178.860 177.584 0.129 0.000 1.186 202 A CA 0.974 53.081 52.037 0.117 0.000 0.616 202 A CB -0.843 18.198 19.000 0.068 0.000 0.823 202 A HN 0.938 nan 8.150 nan 0.000 0.442 206 K N 0.990 121.343 120.400 -0.078 0.000 2.009 206 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 206 K C 0.974 177.422 176.600 -0.253 0.000 1.049 206 K CA 2.541 58.729 56.287 -0.165 0.000 0.929 206 K CB -0.355 32.118 32.500 -0.044 0.000 0.714 206 K HN 0.297 nan 8.250 nan 0.000 0.440 207 D N 0.079 120.365 120.400 -0.190 0.000 2.117 207 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 207 D C 1.766 177.840 176.300 -0.376 0.000 0.982 207 D CA 1.278 55.163 54.000 -0.191 0.000 0.828 207 D CB -0.222 40.531 40.800 -0.079 0.000 0.967 207 D HN 0.349 nan 8.370 nan 0.000 0.464 208 A N 0.476 122.962 122.820 -0.557 0.000 1.902 208 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 208 A C 2.409 179.287 177.584 -1.177 0.000 1.181 208 A CA 1.091 52.388 52.037 -1.234 0.000 0.623 208 A CB -0.710 17.735 19.000 -0.926 0.000 0.818 208 A HN 0.155 nan 8.150 nan 0.000 0.443 209 V N 0.010 119.443 119.914 -0.801 0.000 2.759 209 V HA -0.192 3.927 4.120 -0.001 0.000 0.256 209 V C 2.413 178.286 176.094 -0.367 0.000 1.080 209 V CA 2.115 64.052 62.300 -0.605 0.000 1.101 209 V CB -0.536 30.857 31.823 -0.716 0.000 0.698 209 V HN 0.603 nan 8.190 nan 0.000 0.477 210 K N 0.274 120.480 120.400 -0.323 0.000 2.217 210 K HA -0.070 4.249 4.320 -0.001 0.000 0.202 210 K C 1.986 178.541 176.600 -0.075 0.000 1.051 210 K CA 1.138 57.328 56.287 -0.163 0.000 0.952 210 K CB -0.258 32.166 32.500 -0.126 0.000 0.736 210 K HN 0.531 nan 8.250 nan 0.000 0.453 211 G N 0.409 109.143 108.800 -0.109 0.000 2.744 211 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.211 211 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.211 211 G C 1.169 176.231 174.900 0.271 0.000 1.143 211 G CA -0.028 45.182 45.100 0.184 0.000 0.788 211 G HN 0.160 nan 8.290 nan 0.000 0.534 212 L N -0.280 121.001 121.223 0.096 0.000 2.509 212 L HA 0.224 4.564 4.340 -0.001 0.000 0.222 212 L C 1.135 178.183 176.870 0.296 0.000 1.123 212 L CA -0.222 54.733 54.840 0.191 0.000 0.856 212 L CB 0.007 42.062 42.059 -0.007 0.000 0.985 212 L HN 0.078 nan 8.230 nan 0.000 0.456 213 R N 0.477 121.068 120.500 0.152 0.000 2.522 213 R HA 0.218 4.558 4.340 -0.001 0.000 0.284 213 R C 1.162 177.441 176.300 -0.036 0.000 1.032 213 R CA 0.805 56.936 56.100 0.053 0.000 1.049 213 R CB 0.140 30.442 30.300 0.003 0.000 0.956 213 R HN 0.268 nan 8.270 nan 0.000 0.422 214 G N 2.180 110.892 108.800 -0.145 0.000 2.175 214 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.244 214 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.244 214 G C -0.221 174.281 174.900 -0.664 0.000 0.982 214 G CA -0.457 44.407 45.100 -0.392 0.000 0.641 214 G HN 0.500 nan 8.290 nan 0.000 0.527 215 F N 1.715 121.613 119.950 -0.087 0.000 2.366 215 F HA 0.555 5.081 4.527 -0.000 0.000 0.366 215 F C 1.298 177.067 175.800 -0.052 0.000 1.096 215 F CA -0.193 57.754 58.000 -0.087 0.000 1.060 215 F CB 1.855 40.791 39.000 -0.107 0.000 1.282 215 F HN 0.112 nan 8.300 nan 0.000 0.450 216 S N 1.762 117.502 115.700 0.067 0.000 2.501 216 S HA 0.321 4.790 4.470 -0.001 0.000 0.220 216 S C 0.996 175.628 174.600 0.053 0.000 0.997 216 S CA 0.140 58.366 58.200 0.042 0.000 0.919 216 S CB -0.050 63.156 63.200 0.009 0.000 0.778 216 S HN 0.524 nan 8.310 nan 0.000 0.523 217 A N 2.565 125.427 122.820 0.070 0.000 2.346 217 A HA 0.598 4.918 4.320 -0.001 0.000 0.252 217 A C -2.330 175.281 177.584 0.045 0.000 1.089 217 A CA -1.499 50.569 52.037 0.051 0.000 0.797 217 A CB -0.730 18.299 19.000 0.048 0.000 1.047 217 A HN 0.338 nan 8.150 nan 0.000 0.494 218 P HA 0.055 nan 4.420 nan 0.000 0.264 218 P C -0.028 177.284 177.300 0.020 0.000 1.173 218 P CA 0.792 63.911 63.100 0.032 0.000 0.761 218 P CB 0.288 32.007 31.700 0.032 0.000 0.794 222 S N 3.455 119.038 115.700 -0.195 0.000 2.569 222 S HA 1.041 5.511 4.470 -0.001 0.000 0.280 222 S C -0.875 173.830 174.600 0.175 0.000 1.111 222 S CA -0.823 57.356 58.200 -0.034 0.000 0.887 222 S CB 2.755 65.894 63.200 -0.102 0.000 1.095 222 S HN 1.756 nan 8.310 nan 0.000 0.476 223 F N -1.777 118.183 119.950 0.016 0.000 3.122 223 F HA 0.937 5.463 4.527 -0.001 0.000 0.325 223 F C -0.398 175.475 175.800 0.121 0.000 1.162 223 F CA -0.553 57.507 58.000 0.100 0.000 0.876 223 F CB 0.749 39.851 39.000 0.171 0.000 1.429 223 F HN 1.028 nan 8.300 nan 0.000 0.484 224 G N -0.460 108.496 108.800 0.260 0.000 2.600 224 G HA2 0.442 4.401 3.960 -0.001 0.000 0.293 224 G HA3 0.442 4.401 3.960 -0.001 0.000 0.293 224 G C -1.975 173.067 174.900 0.237 0.000 1.408 224 G CA -0.973 44.181 45.100 0.090 0.000 0.782 224 G HN 0.673 nan 8.290 nan 0.000 0.482 225 E N 1.827 122.103 120.200 0.127 0.000 2.606 225 E HA -0.024 4.326 4.350 -0.001 0.000 0.248 225 E C 0.010 176.665 176.600 0.091 0.000 1.005 225 E CA 0.207 56.671 56.400 0.107 0.000 0.946 225 E CB 0.136 29.870 29.700 0.058 0.000 0.928 225 E HN 0.475 nan 8.360 nan 0.000 0.494 226 N N 2.087 120.825 118.700 0.064 0.000 2.707 226 N HA -0.242 4.497 4.740 -0.001 0.000 0.253 226 N C -0.530 175.028 175.510 0.080 0.000 0.998 226 N CA 0.945 54.011 53.050 0.027 0.000 0.751 226 N CB -1.070 37.422 38.487 0.008 0.000 0.920 226 N HN 0.416 nan 8.380 nan 0.000 0.539 227 L N -1.019 120.300 121.223 0.160 0.000 2.283 227 L HA 0.622 4.962 4.340 -0.001 0.000 0.259 227 L C -1.978 175.113 176.870 0.368 0.000 1.027 227 L CA -2.032 52.942 54.840 0.224 0.000 0.828 227 L CB 1.856 44.044 42.059 0.215 0.000 1.380 227 L HN -0.187 nan 8.230 nan 0.000 0.425 231 I N 3.986 124.331 120.570 -0.374 0.000 2.436 231 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 231 I C -1.094 174.938 176.117 -0.141 0.000 1.010 231 I CA -0.430 60.752 61.300 -0.196 0.000 1.098 231 I CB 1.806 39.752 38.000 -0.089 0.000 1.266 231 I HN 0.568 nan 8.210 nan 0.000 0.434 232 D N 6.775 127.097 120.400 -0.131 0.000 2.970 232 D HA 0.447 5.086 4.640 -0.001 0.000 0.230 232 D C -1.784 174.494 176.300 -0.036 0.000 1.276 232 D CA -0.292 53.658 54.000 -0.083 0.000 0.910 232 D CB 2.336 43.083 40.800 -0.088 0.000 1.590 232 D HN 0.221 nan 8.370 nan 0.000 0.551 233 V N 2.020 121.893 119.914 -0.069 0.000 2.735 233 V HA 0.396 4.515 4.120 -0.001 0.000 0.310 233 V C -0.055 175.953 176.094 -0.143 0.000 1.061 233 V CA -0.890 61.354 62.300 -0.094 0.000 0.913 233 V CB 1.871 33.592 31.823 -0.170 0.000 1.005 233 V HN 0.625 nan 8.190 nan 0.000 0.428 234 E N 2.556 122.647 120.200 -0.181 0.000 2.130 234 E HA 0.582 4.931 4.350 -0.001 0.000 0.284 234 E C 0.157 176.746 176.600 -0.019 0.000 1.018 234 E CA -0.485 55.701 56.400 -0.357 0.000 0.817 234 E CB 1.438 30.874 29.700 -0.441 0.000 1.078 234 E HN 0.923 nan 8.360 nan 0.000 0.396 235 A N 3.562 126.480 122.820 0.163 0.000 2.561 235 A HA -0.043 4.277 4.320 -0.001 0.000 0.234 235 A C 1.415 179.097 177.584 0.162 0.000 1.055 235 A CA -0.173 52.039 52.037 0.291 0.000 0.756 235 A CB 0.519 19.798 19.000 0.465 0.000 0.986 235 A HN 0.649 nan 8.150 nan 0.000 0.505 236 V N 2.517 122.497 119.914 0.111 0.000 2.282 236 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 236 V C 2.381 178.513 176.094 0.062 0.000 1.057 236 V CA 2.761 65.098 62.300 0.062 0.000 1.032 236 V CB -0.629 31.212 31.823 0.029 0.000 0.645 236 V HN 0.915 nan 8.190 nan 0.000 0.447 237 S N -0.638 115.116 115.700 0.089 0.000 2.607 237 S HA 0.396 4.866 4.470 -0.001 0.000 0.224 237 S C 0.768 175.400 174.600 0.054 0.000 0.969 237 S CA 0.714 58.922 58.200 0.013 0.000 0.927 237 S CB -0.003 63.145 63.200 -0.086 0.000 0.772 237 S HN 1.062 nan 8.310 nan 0.000 0.533 238 G N -0.210 108.703 108.800 0.189 0.000 2.640 238 G HA2 0.470 4.429 3.960 -0.001 0.000 0.686 238 G HA3 0.470 4.429 3.960 -0.001 0.000 0.686 238 G C -0.202 174.923 174.900 0.375 0.000 1.229 238 G CA -0.524 44.702 45.100 0.210 0.000 0.796 238 G HN 1.169 nan 8.290 nan 0.000 0.654 239 G N 1.419 110.351 108.800 0.220 0.000 2.906 239 G HA2 0.373 4.333 3.960 -0.001 0.000 0.686 239 G HA3 0.373 4.333 3.960 -0.001 0.000 0.686 239 G C -0.405 174.626 174.900 0.219 0.000 1.170 239 G CA 0.157 45.372 45.100 0.191 0.000 0.775 239 G HN 1.330 nan 8.290 nan 0.000 0.630 243 F N 5.217 125.075 119.950 -0.152 0.000 2.532 243 F HA 0.674 5.200 4.527 -0.001 0.000 0.321 243 F C -1.113 174.559 175.800 -0.212 0.000 1.089 243 F CA -0.169 57.773 58.000 -0.098 0.000 0.926 243 F CB 1.892 40.819 39.000 -0.123 0.000 1.168 243 F HN 0.391 nan 8.300 nan 0.000 0.459 244 W N 4.147 125.532 121.300 0.143 0.000 2.739 244 W HA 0.728 5.387 4.660 -0.001 0.000 0.331 244 W C -1.159 175.411 176.519 0.084 0.000 1.049 244 W CA -0.430 56.962 57.345 0.078 0.000 1.234 244 W CB 1.715 31.200 29.460 0.042 0.000 1.404 244 W HN 0.158 nan 8.180 nan 0.000 0.477 245 I N 3.978 124.704 120.570 0.260 0.000 2.410 245 I HA 0.401 4.571 4.170 -0.001 0.000 0.286 245 I C 0.379 176.670 176.117 0.290 0.000 1.009 245 I CA -1.030 60.375 61.300 0.176 0.000 1.111 245 I CB 1.153 39.131 38.000 -0.037 0.000 1.262 245 I HN 0.479 nan 8.210 nan 0.000 0.443 246 A N 9.327 132.320 122.820 0.288 0.000 2.511 246 A HA 0.427 4.746 4.320 -0.001 0.000 0.242 246 A C -2.240 175.555 177.584 0.352 0.000 1.069 246 A CA -0.663 51.541 52.037 0.278 0.000 0.763 246 A CB -0.445 18.657 19.000 0.170 0.000 1.001 246 A HN 0.433 nan 8.150 nan 0.000 0.498 247 P HA 0.376 nan 4.420 nan 0.000 0.277 247 P C -0.537 176.745 177.300 -0.031 0.000 1.271 247 P CA -0.365 62.741 63.100 0.010 0.000 0.795 247 P CB 0.853 32.548 31.700 -0.009 0.000 1.101 248 R N -0.531 119.889 120.500 -0.133 0.000 2.902 248 R HA 0.513 4.853 4.340 -0.001 0.000 0.258 248 R C 0.342 176.602 176.300 -0.067 0.000 1.071 248 R CA -1.336 54.720 56.100 -0.074 0.000 1.024 248 R CB 0.515 30.767 30.300 -0.079 0.000 1.184 248 R HN 0.386 nan 8.270 nan 0.000 0.492 249 L N 0.000 121.199 121.223 -0.040 0.000 2.949 249 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 249 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 249 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502