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 1npt_1_Q DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASA DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.030 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 1 V N 2.958 122.849 119.914 -0.038 0.000 2.498 1 V HA 0.450 4.569 4.120 -0.000 0.000 0.279 1 V C -0.375 175.692 176.094 -0.045 0.000 1.048 1 V CA -0.370 61.906 62.300 -0.040 0.000 0.967 1 V CB 1.056 32.850 31.823 -0.049 0.000 0.988 1 V HN 0.401 nan 8.190 nan 0.000 0.473 2 K N 5.345 125.723 120.400 -0.036 0.000 2.312 2 K HA 0.509 4.829 4.320 -0.000 0.000 0.287 2 K C -0.892 175.668 176.600 -0.065 0.000 1.062 2 K CA -0.288 55.979 56.287 -0.033 0.000 0.934 2 K CB 1.486 33.982 32.500 -0.006 0.000 1.027 2 K HN 0.563 nan 8.250 nan 0.000 0.478 3 V N 1.735 121.604 119.914 -0.075 0.000 2.715 3 V HA 0.574 4.694 4.120 -0.000 0.000 0.310 3 V C 0.339 176.351 176.094 -0.137 0.000 1.054 3 V CA -0.862 61.360 62.300 -0.129 0.000 0.928 3 V CB 2.058 33.814 31.823 -0.111 0.000 1.007 3 V HN 0.928 nan 8.190 nan 0.000 0.437 4 G N 2.877 111.486 108.800 -0.319 0.000 2.482 4 G HA2 0.773 4.733 3.960 -0.000 0.000 0.317 4 G HA3 0.773 4.733 3.960 -0.000 0.000 0.317 4 G C -1.262 173.458 174.900 -0.300 0.000 1.241 4 G CA -0.568 44.303 45.100 -0.381 0.000 0.967 4 G HN 0.579 nan 8.290 nan 0.000 0.482 5 I N 1.505 122.078 120.570 0.005 0.000 2.389 5 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 5 I C -0.707 175.563 176.117 0.255 0.000 0.999 5 I CA -0.866 60.504 61.300 0.116 0.000 1.129 5 I CB 2.142 40.306 38.000 0.273 0.000 1.288 5 I HN 0.317 nan 8.210 nan 0.000 0.444 6 N N 4.955 123.800 118.700 0.241 0.000 2.485 6 N HA 0.568 5.308 4.740 -0.000 0.000 0.243 6 N C -0.184 175.517 175.510 0.318 0.000 0.987 6 N CA 0.098 53.372 53.050 0.374 0.000 0.940 6 N CB 1.122 39.905 38.487 0.494 0.000 1.122 6 N HN 0.842 nan 8.380 nan 0.000 0.509 7 G N 3.083 112.068 108.800 0.308 0.000 2.788 7 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.301 7 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.301 7 G C -0.627 174.457 174.900 0.308 0.000 1.000 7 G CA -0.801 44.455 45.100 0.261 0.000 1.267 7 G HN 0.481 nan 8.290 nan 0.000 0.578 8 F N 3.107 123.120 119.950 0.105 0.000 2.833 8 F HA 0.495 5.022 4.527 -0.000 0.000 0.327 8 F C 1.240 177.081 175.800 0.069 0.000 1.184 8 F CA 0.013 58.061 58.000 0.080 0.000 1.328 8 F CB -0.187 38.844 39.000 0.052 0.000 1.440 8 F HN 0.536 nan 8.300 nan 0.000 0.569 9 G N 0.988 109.820 108.800 0.054 0.000 3.022 9 G HA2 0.121 4.081 3.960 -0.000 0.000 0.157 9 G HA3 0.121 4.081 3.960 -0.000 0.000 0.157 9 G C 1.198 176.066 174.900 -0.053 0.000 1.468 9 G CA -0.298 44.803 45.100 0.002 0.000 1.058 9 G HN 0.101 nan 8.290 nan 0.000 0.581 10 R N -0.551 119.954 120.500 0.009 0.000 2.070 10 R HA -0.009 4.331 4.340 -0.000 0.000 0.233 10 R C 2.420 178.745 176.300 0.043 0.000 1.137 10 R CA 0.827 56.946 56.100 0.030 0.000 0.945 10 R CB -0.981 29.359 30.300 0.066 0.000 0.845 10 R HN 0.376 nan 8.270 nan 0.000 0.430 11 I N -0.125 120.487 120.570 0.071 0.000 2.286 11 I HA -0.056 4.114 4.170 -0.000 0.000 0.245 11 I C 2.392 178.561 176.117 0.086 0.000 1.104 11 I CA 1.309 62.678 61.300 0.116 0.000 1.397 11 I CB -1.806 36.294 38.000 0.168 0.000 1.072 11 I HN 0.194 nan 8.210 nan 0.000 0.417 12 G N 1.228 110.070 108.800 0.069 0.000 2.476 12 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.218 12 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.218 12 G C 1.892 176.752 174.900 -0.067 0.000 1.164 12 G CA 0.509 45.670 45.100 0.102 0.000 0.768 12 G HN 0.322 nan 8.290 nan 0.000 0.560 13 R N -0.014 120.250 120.500 -0.395 0.000 2.090 13 R HA 0.032 4.372 4.340 -0.000 0.000 0.228 13 R C 2.239 178.472 176.300 -0.112 0.000 1.110 13 R CA 0.876 56.635 56.100 -0.569 0.000 0.973 13 R CB -0.269 29.638 30.300 -0.655 0.000 0.869 13 R HN 0.283 nan 8.270 nan 0.000 0.440 14 N N 0.452 119.129 118.700 -0.039 0.000 2.396 14 N HA -0.077 4.663 4.740 -0.000 0.000 0.180 14 N C 1.753 177.272 175.510 0.014 0.000 1.028 14 N CA 0.696 53.748 53.050 0.003 0.000 0.893 14 N CB 0.190 38.688 38.487 0.019 0.000 0.967 14 N HN 0.016 nan 8.380 nan 0.000 0.440 15 V N 0.809 120.751 119.914 0.047 0.000 2.453 15 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 15 V C 1.944 178.057 176.094 0.032 0.000 1.048 15 V CA 1.053 63.364 62.300 0.018 0.000 1.049 15 V CB -0.554 31.306 31.823 0.062 0.000 0.672 15 V HN 0.147 nan 8.190 nan 0.000 0.457 16 F N 1.212 121.168 119.950 0.010 0.000 2.134 16 F HA -0.184 4.342 4.527 -0.000 0.000 0.299 16 F C 2.568 178.366 175.800 -0.003 0.000 1.097 16 F CA 1.748 59.789 58.000 0.068 0.000 1.264 16 F CB -0.220 38.913 39.000 0.221 0.000 1.001 16 F HN -0.017 nan 8.300 nan 0.000 0.479 17 R N 0.090 120.689 120.500 0.165 0.000 2.083 17 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 17 R C 2.449 178.682 176.300 -0.111 0.000 1.137 17 R CA 1.341 57.473 56.100 0.053 0.000 0.951 17 R CB -0.994 29.332 30.300 0.042 0.000 0.851 17 R HN 0.403 nan 8.270 nan 0.000 0.434 18 A N 1.255 123.943 122.820 -0.220 0.000 1.902 18 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 18 A C 2.373 179.762 177.584 -0.326 0.000 1.181 18 A CA 1.643 53.399 52.037 -0.469 0.000 0.623 18 A CB -0.572 17.953 19.000 -0.790 0.000 0.818 18 A HN 0.404 nan 8.150 nan 0.000 0.443 19 A N -0.293 122.357 122.820 -0.284 0.000 1.972 19 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 19 A C 2.072 179.487 177.584 -0.281 0.000 1.169 19 A CA 1.368 53.239 52.037 -0.277 0.000 0.635 19 A CB -0.585 18.227 19.000 -0.313 0.000 0.810 19 A HN 0.484 nan 8.150 nan 0.000 0.446 20 L N -1.089 119.946 121.223 -0.313 0.000 2.265 20 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 20 L C 1.851 178.643 176.870 -0.131 0.000 1.117 20 L CA 1.373 56.074 54.840 -0.231 0.000 0.782 20 L CB -0.249 41.713 42.059 -0.162 0.000 0.914 20 L HN 0.359 nan 8.230 nan 0.000 0.441 21 K N -0.770 119.559 120.400 -0.118 0.000 2.387 21 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 21 K C 0.327 176.888 176.600 -0.064 0.000 1.022 21 K CA -0.121 56.127 56.287 -0.066 0.000 1.128 21 K CB 0.151 32.636 32.500 -0.026 0.000 0.853 21 K HN 0.051 nan 8.250 nan 0.000 0.523 22 N N 1.538 120.181 118.700 -0.095 0.000 2.524 22 N HA 0.119 4.859 4.740 -0.000 0.000 0.261 22 N C -2.089 173.375 175.510 -0.076 0.000 0.998 22 N CA -1.940 51.064 53.050 -0.078 0.000 0.915 22 N CB 1.555 39.986 38.487 -0.094 0.000 1.187 22 N HN -0.145 nan 8.380 nan 0.000 0.507 23 P HA -0.059 nan 4.420 nan 0.000 0.222 23 P C 0.124 177.395 177.300 -0.047 0.000 1.147 23 P CA 0.955 64.026 63.100 -0.047 0.000 0.790 23 P CB 0.608 32.289 31.700 -0.032 0.000 0.780 24 D N 0.143 120.515 120.400 -0.048 0.000 2.347 24 D HA 0.049 4.689 4.640 -0.000 0.000 0.213 24 D C 1.075 177.342 176.300 -0.056 0.000 0.985 24 D CA 0.527 54.500 54.000 -0.045 0.000 0.879 24 D CB 0.161 40.939 40.800 -0.037 0.000 0.919 24 D HN 0.365 nan 8.370 nan 0.000 0.526 25 I N -1.290 119.236 120.570 -0.073 0.000 2.498 25 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 25 I C -1.191 174.867 176.117 -0.099 0.000 1.032 25 I CA -1.009 60.240 61.300 -0.084 0.000 1.073 25 I CB 2.733 40.675 38.000 -0.097 0.000 1.251 25 I HN -0.405 nan 8.210 nan 0.000 0.426 26 E N 5.115 125.264 120.200 -0.084 0.000 2.216 26 E HA 0.535 4.885 4.350 -0.000 0.000 0.260 26 E C -1.620 174.942 176.600 -0.064 0.000 0.880 26 E CA -0.660 55.690 56.400 -0.082 0.000 0.765 26 E CB 1.793 31.464 29.700 -0.049 0.000 1.174 26 E HN 0.594 nan 8.360 nan 0.000 0.417 27 V N 6.129 125.994 119.914 -0.081 0.000 2.427 27 V HA 0.074 4.193 4.120 -0.000 0.000 0.268 27 V C 1.207 177.346 176.094 0.074 0.000 1.046 27 V CA 0.215 62.519 62.300 0.007 0.000 0.970 27 V CB 0.766 32.627 31.823 0.063 0.000 1.001 27 V HN 0.731 nan 8.190 nan 0.000 0.476 28 V N 2.060 122.019 119.914 0.074 0.000 3.565 28 V HA 0.738 4.858 4.120 -0.000 0.000 0.260 28 V C 0.641 176.803 176.094 0.113 0.000 1.231 28 V CA 0.732 63.085 62.300 0.088 0.000 1.100 28 V CB 0.079 31.946 31.823 0.073 0.000 0.807 28 V HN 0.879 nan 8.190 nan 0.000 0.454 29 A N 0.300 123.208 122.820 0.147 0.000 2.604 29 A HA 0.833 5.153 4.320 -0.000 0.000 0.295 29 A C -0.943 176.739 177.584 0.164 0.000 1.067 29 A CA 0.043 52.177 52.037 0.162 0.000 0.683 29 A CB 2.003 21.165 19.000 0.269 0.000 1.281 29 A HN 1.440 nan 8.150 nan 0.000 0.407 30 V N -0.663 119.271 119.914 0.034 0.000 2.925 30 V HA 0.922 5.042 4.120 -0.000 0.000 0.311 30 V C -0.949 175.149 176.094 0.007 0.000 1.104 30 V CA -0.850 61.423 62.300 -0.046 0.000 0.954 30 V CB 1.896 33.349 31.823 -0.617 0.000 1.022 30 V HN 1.136 nan 8.190 nan 0.000 0.427 31 N N 1.338 120.112 118.700 0.123 0.000 2.258 31 N HA 0.736 5.476 4.740 -0.000 0.000 0.299 31 N C -1.038 174.560 175.510 0.147 0.000 1.047 31 N CA -0.093 53.023 53.050 0.111 0.000 0.814 31 N CB 2.688 41.266 38.487 0.151 0.000 1.413 31 N HN 1.100 nan 8.380 nan 0.000 0.478 32 D N 0.737 121.202 120.400 0.108 0.000 3.236 32 D HA 0.436 5.075 4.640 -0.000 0.000 0.325 32 D C -0.740 175.617 176.300 0.096 0.000 1.352 32 D CA -0.469 53.611 54.000 0.133 0.000 0.979 32 D CB 0.775 41.668 40.800 0.155 0.000 1.410 32 D HN 0.370 nan 8.370 nan 0.000 0.588 33 L N 0.530 121.806 121.223 0.088 0.000 3.202 33 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 33 L C 0.194 177.096 176.870 0.053 0.000 1.268 33 L CA -0.041 54.837 54.840 0.065 0.000 1.034 33 L CB 0.970 43.066 42.059 0.062 0.000 1.407 33 L HN 0.231 nan 8.230 nan 0.000 0.581 37 A N 0.318 123.147 122.820 0.014 0.000 1.902 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 37 A C 1.828 179.432 177.584 0.034 0.000 1.181 37 A CA 2.420 54.462 52.037 0.009 0.000 0.623 37 A CB -1.217 17.781 19.000 -0.003 0.000 0.818 37 A HN 0.649 nan 8.150 nan 0.000 0.443 38 N N -0.571 118.152 118.700 0.039 0.000 2.120 38 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 38 N C 1.657 177.222 175.510 0.092 0.000 1.024 38 N CA 2.377 55.461 53.050 0.057 0.000 0.852 38 N CB -0.415 38.095 38.487 0.038 0.000 1.003 38 N HN 0.386 nan 8.380 nan 0.000 0.424 39 T N 0.684 115.288 114.554 0.083 0.000 2.737 39 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 39 T C 1.838 176.631 174.700 0.155 0.000 1.038 39 T CA 0.993 63.162 62.100 0.115 0.000 1.144 39 T CB -0.281 68.637 68.868 0.085 0.000 0.866 39 T HN 0.174 nan 8.240 nan 0.000 0.434 40 L N 0.737 122.040 121.223 0.133 0.000 2.131 40 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 40 L C 3.041 180.004 176.870 0.156 0.000 1.092 40 L CA 1.068 56.017 54.840 0.181 0.000 0.759 40 L CB -0.734 41.425 42.059 0.166 0.000 0.903 40 L HN 0.257 nan 8.230 nan 0.000 0.435 41 A N -0.343 122.542 122.820 0.108 0.000 1.873 41 A HA -0.287 4.033 4.320 -0.000 0.000 0.215 41 A C 2.122 179.756 177.584 0.084 0.000 1.186 41 A CA 1.861 53.940 52.037 0.071 0.000 0.616 41 A CB -0.810 18.227 19.000 0.062 0.000 0.823 41 A HN 0.479 nan 8.150 nan 0.000 0.442 42 H N -0.081 119.031 119.070 0.071 0.000 2.353 42 H HA -0.012 4.544 4.556 -0.000 0.000 0.300 42 H C 1.721 177.128 175.328 0.131 0.000 1.090 42 H CA 1.967 58.093 56.048 0.130 0.000 1.327 42 H CB -0.240 29.606 29.762 0.141 0.000 1.383 42 H HN 0.362 nan 8.280 nan 0.000 0.508 43 L N -0.608 120.670 121.223 0.091 0.000 2.141 43 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 43 L C 2.292 179.128 176.870 -0.057 0.000 1.094 43 L CA 0.699 55.551 54.840 0.021 0.000 0.763 43 L CB -0.288 41.812 42.059 0.070 0.000 0.908 43 L HN 0.306 nan 8.230 nan 0.000 0.437 44 L N -0.327 120.863 121.223 -0.055 0.000 2.156 44 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 44 L C 2.445 179.231 176.870 -0.140 0.000 1.095 44 L CA 1.699 56.478 54.840 -0.102 0.000 0.770 44 L CB -0.542 41.479 42.059 -0.064 0.000 0.914 44 L HN 0.040 nan 8.230 nan 0.000 0.439 45 K N -0.789 119.472 120.400 -0.230 0.000 2.076 45 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 45 K C -0.374 175.882 176.600 -0.573 0.000 1.051 45 K CA 0.848 56.865 56.287 -0.450 0.000 0.949 45 K CB 0.032 32.137 32.500 -0.659 0.000 0.726 45 K HN 0.286 nan 8.250 nan 0.000 0.443 46 Y N 1.212 121.401 120.300 -0.184 0.000 2.388 46 Y HA 0.259 4.809 4.550 -0.000 0.000 0.328 46 Y C -0.443 175.387 175.900 -0.118 0.000 0.963 46 Y CA -1.359 56.644 58.100 -0.163 0.000 1.240 46 Y CB 1.146 39.450 38.460 -0.260 0.000 1.118 46 Y HN -0.088 nan 8.280 nan 0.000 0.484 47 D N 1.495 121.935 120.400 0.068 0.000 2.303 47 D HA 0.171 4.811 4.640 -0.000 0.000 0.236 47 D C 0.327 176.646 176.300 0.031 0.000 1.068 47 D CA -0.028 53.998 54.000 0.044 0.000 0.830 47 D CB 1.752 42.591 40.800 0.065 0.000 1.109 47 D HN 0.516 nan 8.370 nan 0.000 0.496 48 S N 1.935 117.643 115.700 0.013 0.000 2.442 48 S HA -0.080 4.390 4.470 -0.000 0.000 0.236 48 S C 1.752 176.317 174.600 -0.058 0.000 1.007 48 S CA 0.434 58.631 58.200 -0.005 0.000 0.965 48 S CB 0.391 63.596 63.200 0.009 0.000 0.773 48 S HN 0.460 nan 8.310 nan 0.000 0.504 49 V N -0.030 119.804 119.914 -0.132 0.000 2.788 49 V HA 0.094 4.213 4.120 -0.000 0.000 0.241 49 V C 1.119 176.980 176.094 -0.388 0.000 1.083 49 V CA 0.673 62.784 62.300 -0.315 0.000 1.103 49 V CB -0.274 31.237 31.823 -0.521 0.000 0.800 49 V HN 0.463 nan 8.190 nan 0.000 0.476 50 H N 0.527 119.601 119.070 0.007 0.000 2.505 50 H HA 0.487 5.043 4.556 -0.000 0.000 0.286 50 H C 1.204 176.538 175.328 0.010 0.000 1.072 50 H CA 0.696 56.748 56.048 0.007 0.000 1.141 50 H CB 0.113 29.883 29.762 0.013 0.000 1.550 50 H HN 0.461 nan 8.280 nan 0.000 0.547 51 G N 1.679 110.525 108.800 0.076 0.000 2.804 51 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.230 51 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.230 51 G C -0.105 174.837 174.900 0.069 0.000 1.386 51 G CA -0.399 44.742 45.100 0.068 0.000 0.875 51 G HN 0.494 nan 8.290 nan 0.000 0.557 52 R N -0.651 119.888 120.500 0.065 0.000 2.522 52 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 52 R C 0.591 176.880 176.300 -0.018 0.000 1.032 52 R CA -0.619 55.491 56.100 0.017 0.000 1.049 52 R CB 0.185 30.513 30.300 0.048 0.000 0.956 52 R HN 0.771 nan 8.270 nan 0.000 0.422 53 L N 3.998 125.177 121.223 -0.073 0.000 2.410 53 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 53 L C -0.351 176.502 176.870 -0.029 0.000 1.144 53 L CA 0.520 55.339 54.840 -0.035 0.000 0.863 53 L CB 0.869 42.902 42.059 -0.044 0.000 1.140 53 L HN 0.594 nan 8.230 nan 0.000 0.463 54 D N 4.702 125.103 120.400 0.002 0.000 2.619 54 D HA 0.568 5.208 4.640 -0.000 0.000 0.224 54 D C -0.690 175.618 176.300 0.013 0.000 1.133 54 D CA 0.585 54.588 54.000 0.005 0.000 1.017 54 D CB -0.131 40.676 40.800 0.012 0.000 1.077 54 D HN 0.791 nan 8.370 nan 0.000 0.503 55 A N 2.041 124.865 122.820 0.007 0.000 2.583 55 A HA 0.400 4.720 4.320 -0.000 0.000 0.292 55 A C -0.899 176.691 177.584 0.010 0.000 1.045 55 A CA -0.879 51.172 52.037 0.023 0.000 0.672 55 A CB 1.019 20.053 19.000 0.058 0.000 1.283 55 A HN 0.118 nan 8.150 nan 0.000 0.419 56 E N 0.746 120.958 120.200 0.020 0.000 2.257 56 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 56 E C -0.881 175.729 176.600 0.017 0.000 1.049 56 E CA 0.160 56.568 56.400 0.013 0.000 0.876 56 E CB 1.270 30.982 29.700 0.019 0.000 1.035 56 E HN 0.423 nan 8.360 nan 0.000 0.419 57 V N 3.198 123.109 119.914 -0.005 0.000 2.531 57 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 57 V C 0.071 176.166 176.094 0.001 0.000 1.034 57 V CA -0.508 61.788 62.300 -0.006 0.000 0.865 57 V CB 1.715 33.511 31.823 -0.044 0.000 0.995 57 V HN 0.779 nan 8.190 nan 0.000 0.424 58 S N 3.752 119.460 115.700 0.013 0.000 2.705 58 S HA 0.862 5.332 4.470 -0.000 0.000 0.280 58 S C -1.258 173.354 174.600 0.019 0.000 1.174 58 S CA -0.809 57.403 58.200 0.021 0.000 0.823 58 S CB 2.110 65.323 63.200 0.022 0.000 1.162 58 S HN 0.396 nan 8.310 nan 0.000 0.487 59 V N 1.763 121.690 119.914 0.022 0.000 2.680 59 V HA 0.705 4.825 4.120 -0.000 0.000 0.309 59 V C -1.010 175.092 176.094 0.015 0.000 1.052 59 V CA -0.606 61.704 62.300 0.017 0.000 0.908 59 V CB 1.648 33.484 31.823 0.022 0.000 1.001 59 V HN 0.969 nan 8.190 nan 0.000 0.431 60 N N 2.828 121.534 118.700 0.010 0.000 2.577 60 N HA 0.593 5.333 4.740 -0.000 0.000 0.275 60 N C 0.184 175.697 175.510 0.005 0.000 1.091 60 N CA 0.903 53.959 53.050 0.009 0.000 0.843 60 N CB 1.484 39.977 38.487 0.011 0.000 1.295 60 N HN 1.062 nan 8.380 nan 0.000 0.530 61 G N 3.644 112.447 108.800 0.005 0.000 2.536 61 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.280 61 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.280 61 G C 0.140 175.040 174.900 -0.000 0.000 1.152 61 G CA 0.365 45.467 45.100 0.002 0.000 0.970 61 G HN 0.615 nan 8.290 nan 0.000 0.549 62 N N 2.165 120.863 118.700 -0.005 0.000 2.321 62 N HA 0.307 5.047 4.740 -0.000 0.000 0.242 62 N C 0.003 175.504 175.510 -0.016 0.000 1.141 62 N CA 0.150 53.194 53.050 -0.009 0.000 0.864 62 N CB 0.263 38.743 38.487 -0.012 0.000 1.100 62 N HN 0.562 nan 8.380 nan 0.000 0.510 63 N N -0.437 118.255 118.700 -0.012 0.000 2.380 63 N HA 0.478 5.218 4.740 -0.000 0.000 0.290 63 N C -1.129 174.371 175.510 -0.018 0.000 1.236 63 N CA -0.759 52.280 53.050 -0.018 0.000 0.780 63 N CB 2.016 40.499 38.487 -0.007 0.000 1.438 63 N HN -0.141 nan 8.380 nan 0.000 0.491 64 L N 1.021 122.225 121.223 -0.031 0.000 2.375 64 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 64 L C -0.674 176.197 176.870 0.002 0.000 1.058 64 L CA -0.877 53.945 54.840 -0.030 0.000 0.803 64 L CB 1.538 43.546 42.059 -0.086 0.000 1.212 64 L HN 0.194 nan 8.230 nan 0.000 0.451 65 V N 2.533 122.455 119.914 0.014 0.000 2.488 65 V HA 0.355 4.475 4.120 -0.000 0.000 0.293 65 V C -0.535 175.590 176.094 0.051 0.000 1.027 65 V CA -0.546 61.775 62.300 0.036 0.000 0.862 65 V CB 1.974 33.814 31.823 0.028 0.000 1.008 65 V HN 0.393 nan 8.190 nan 0.000 0.428 66 V N 4.821 124.791 119.914 0.092 0.000 2.407 66 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 66 V C 0.337 176.490 176.094 0.098 0.000 1.018 66 V CA -0.877 61.497 62.300 0.123 0.000 0.842 66 V CB 1.539 33.520 31.823 0.264 0.000 0.996 66 V HN 0.967 nan 8.190 nan 0.000 0.426 67 N N 4.306 123.047 118.700 0.067 0.000 2.705 67 N HA -0.236 4.504 4.740 -0.000 0.000 0.255 67 N C 1.302 176.836 175.510 0.040 0.000 1.008 67 N CA 1.428 54.506 53.050 0.047 0.000 0.742 67 N CB -0.925 37.589 38.487 0.044 0.000 0.906 67 N HN 1.509 nan 8.380 nan 0.000 0.541 68 G N -1.483 107.340 108.800 0.038 0.000 2.284 68 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 68 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 68 G C 0.090 175.012 174.900 0.035 0.000 0.997 68 G CA 0.921 46.040 45.100 0.031 0.000 0.621 68 G HN 0.433 nan 8.290 nan 0.000 0.534 69 K N 1.289 121.718 120.400 0.048 0.000 2.205 69 K HA 0.439 4.758 4.320 -0.000 0.000 0.279 69 K C 0.027 176.665 176.600 0.063 0.000 1.027 69 K CA -0.416 55.903 56.287 0.053 0.000 0.932 69 K CB 1.785 34.322 32.500 0.061 0.000 1.032 69 K HN 0.538 nan 8.250 nan 0.000 0.466 70 E N 3.326 123.557 120.200 0.050 0.000 2.174 70 E HA 0.206 4.556 4.350 -0.000 0.000 0.282 70 E C -0.668 175.965 176.600 0.054 0.000 0.992 70 E CA -0.608 55.819 56.400 0.045 0.000 0.803 70 E CB 0.666 30.384 29.700 0.030 0.000 1.090 70 E HN 0.302 nan 8.360 nan 0.000 0.396 71 I N 6.183 126.783 120.570 0.049 0.000 2.330 71 I HA 0.263 4.433 4.170 -0.000 0.000 0.289 71 I C 0.344 176.462 176.117 0.001 0.000 1.001 71 I CA -0.691 60.637 61.300 0.047 0.000 1.193 71 I CB 0.850 38.878 38.000 0.046 0.000 1.345 71 I HN 0.600 nan 8.210 nan 0.000 0.461 72 I N 6.161 126.741 120.570 0.016 0.000 2.648 72 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 72 I C 0.086 176.182 176.117 -0.035 0.000 1.153 72 I CA -0.025 61.274 61.300 -0.001 0.000 1.426 72 I CB 0.783 38.795 38.000 0.020 0.000 1.381 72 I HN 0.193 nan 8.210 nan 0.000 0.571 73 V N 7.283 127.166 119.914 -0.051 0.000 2.417 73 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 73 V C 0.000 176.061 176.094 -0.055 0.000 1.024 73 V CA -0.727 61.529 62.300 -0.074 0.000 0.861 73 V CB 1.584 33.361 31.823 -0.076 0.000 0.985 73 V HN 0.678 nan 8.190 nan 0.000 0.436 74 K N 2.718 123.084 120.400 -0.056 0.000 2.295 74 K HA 0.887 5.207 4.320 -0.000 0.000 0.239 74 K C -0.416 176.166 176.600 -0.029 0.000 0.991 74 K CA -0.740 55.510 56.287 -0.061 0.000 0.845 74 K CB 2.400 34.829 32.500 -0.118 0.000 1.197 74 K HN 0.677 nan 8.250 nan 0.000 0.441 75 A N 2.120 124.925 122.820 -0.026 0.000 3.355 75 A HA 0.188 4.508 4.320 -0.000 0.000 0.290 75 A C -1.035 176.549 177.584 -0.001 0.000 0.973 75 A CA -0.549 51.489 52.037 0.002 0.000 0.933 75 A CB 0.296 19.299 19.000 0.005 0.000 1.138 75 A HN 0.499 nan 8.150 nan 0.000 0.490 76 E N 0.763 120.959 120.200 -0.006 0.000 2.092 76 E HA 0.196 4.546 4.350 -0.000 0.000 0.271 76 E C 0.733 177.357 176.600 0.041 0.000 0.919 76 E CA -0.509 55.883 56.400 -0.013 0.000 0.760 76 E CB 1.718 31.374 29.700 -0.074 0.000 1.106 76 E HN 0.634 nan 8.360 nan 0.000 0.408 77 R N 2.129 122.664 120.500 0.058 0.000 2.115 77 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 77 R C 0.075 176.465 176.300 0.151 0.000 1.111 77 R CA 1.052 57.223 56.100 0.119 0.000 0.976 77 R CB 0.287 30.642 30.300 0.093 0.000 0.870 77 R HN 0.258 nan 8.270 nan 0.000 0.445 78 D N 0.434 120.857 120.400 0.039 0.000 2.373 78 D HA 0.123 4.763 4.640 -0.000 0.000 0.227 78 D C -1.581 174.630 176.300 -0.149 0.000 1.091 78 D CA -2.616 51.354 54.000 -0.050 0.000 0.840 78 D CB 1.705 42.473 40.800 -0.054 0.000 1.060 78 D HN -0.030 nan 8.370 nan 0.000 0.502 79 P HA -0.219 nan 4.420 nan 0.000 0.220 79 P C 0.980 178.097 177.300 -0.305 0.000 1.144 79 P CA 0.905 63.788 63.100 -0.361 0.000 0.800 79 P CB 0.346 31.555 31.700 -0.818 0.000 0.772 80 E N 0.421 120.464 120.200 -0.262 0.000 2.338 80 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 80 E C 0.993 177.503 176.600 -0.149 0.000 1.007 80 E CA 0.685 56.979 56.400 -0.177 0.000 0.849 80 E CB -0.504 29.112 29.700 -0.141 0.000 0.774 80 E HN 0.405 nan 8.360 nan 0.000 0.506 81 N N -0.357 118.244 118.700 -0.165 0.000 2.251 81 N HA 0.125 4.864 4.740 -0.000 0.000 0.217 81 N C 0.861 176.230 175.510 -0.235 0.000 1.124 81 N CA -0.270 52.686 53.050 -0.157 0.000 0.843 81 N CB 0.465 38.882 38.487 -0.117 0.000 1.024 81 N HN 0.121 nan 8.380 nan 0.000 0.501 82 L N 0.657 121.666 121.223 -0.358 0.000 2.313 82 L HA 0.111 4.451 4.340 -0.000 0.000 0.214 82 L C 1.047 177.530 176.870 -0.645 0.000 1.119 82 L CA 0.027 54.472 54.840 -0.659 0.000 0.809 82 L CB -0.291 41.073 42.059 -1.158 0.000 0.933 82 L HN 0.158 nan 8.230 nan 0.000 0.449 83 A N -0.781 121.816 122.820 -0.372 0.000 2.687 83 A HA -0.238 4.082 4.320 -0.000 0.000 0.299 83 A C 0.837 178.364 177.584 -0.096 0.000 1.497 83 A CA 0.950 52.879 52.037 -0.181 0.000 0.751 83 A CB -2.350 16.569 19.000 -0.136 0.000 1.048 83 A HN 0.649 nan 8.150 nan 0.000 0.464 84 W N -0.691 120.629 121.300 0.034 0.000 2.358 84 W HA 0.020 4.680 4.660 -0.000 0.000 0.303 84 W C 2.292 178.824 176.519 0.021 0.000 1.208 84 W CA 1.031 58.396 57.345 0.034 0.000 1.274 84 W CB -0.433 29.058 29.460 0.051 0.000 1.138 84 W HN 0.693 nan 8.180 nan 0.000 0.515 85 G N 0.826 109.773 108.800 0.244 0.000 2.476 85 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.218 85 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.218 85 G C 1.185 176.143 174.900 0.097 0.000 1.164 85 G CA 1.289 46.474 45.100 0.141 0.000 0.768 85 G HN 0.338 nan 8.290 nan 0.000 0.560 86 E N 0.282 120.525 120.200 0.071 0.000 2.209 86 E HA -0.121 4.228 4.350 -0.000 0.000 0.196 86 E C 2.102 178.734 176.600 0.053 0.000 0.993 86 E CA 1.035 57.461 56.400 0.044 0.000 0.819 86 E CB -0.206 29.503 29.700 0.016 0.000 0.745 86 E HN 0.802 nan 8.360 nan 0.000 0.477 87 I N -3.922 116.700 120.570 0.086 0.000 3.914 87 I HA 0.419 4.589 4.170 -0.000 0.000 0.333 87 I C 0.902 177.076 176.117 0.095 0.000 1.449 87 I CA 0.031 61.383 61.300 0.087 0.000 1.135 87 I CB 0.294 38.356 38.000 0.102 0.000 1.073 87 I HN 0.013 nan 8.210 nan 0.000 0.401 88 G N 1.876 110.731 108.800 0.091 0.000 2.198 88 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 88 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 88 G C 0.087 175.029 174.900 0.070 0.000 1.025 88 G CA 0.260 45.402 45.100 0.070 0.000 0.769 88 G HN 0.339 nan 8.290 nan 0.000 0.507 89 V N 0.794 120.777 119.914 0.115 0.000 2.427 89 V HA 0.249 4.369 4.120 -0.000 0.000 0.268 89 V C 0.979 177.065 176.094 -0.012 0.000 1.046 89 V CA 0.231 62.560 62.300 0.049 0.000 0.970 89 V CB 1.428 33.309 31.823 0.096 0.000 1.001 89 V HN 0.318 nan 8.190 nan 0.000 0.476 90 D N 3.794 124.162 120.400 -0.054 0.000 2.324 90 D HA 0.230 4.870 4.640 -0.000 0.000 0.212 90 D C 0.435 176.673 176.300 -0.105 0.000 0.984 90 D CA 0.937 54.906 54.000 -0.051 0.000 0.885 90 D CB 0.810 41.595 40.800 -0.025 0.000 0.996 90 D HN 0.409 nan 8.370 nan 0.000 0.505 91 I N 1.470 121.942 120.570 -0.164 0.000 2.418 91 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 91 I C -0.721 175.188 176.117 -0.346 0.000 1.008 91 I CA -0.709 60.472 61.300 -0.198 0.000 1.104 91 I CB 2.790 40.706 38.000 -0.139 0.000 1.264 91 I HN -0.397 nan 8.210 nan 0.000 0.438 92 V N 7.134 126.792 119.914 -0.428 0.000 2.417 92 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 92 V C 0.058 175.920 176.094 -0.385 0.000 1.024 92 V CA -0.728 61.191 62.300 -0.634 0.000 0.861 92 V CB 2.066 33.271 31.823 -1.031 0.000 0.985 92 V HN 0.377 nan 8.190 nan 0.000 0.436 93 V N 4.268 124.014 119.914 -0.281 0.000 2.353 93 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 93 V C 0.334 176.391 176.094 -0.062 0.000 1.049 93 V CA -0.367 61.864 62.300 -0.114 0.000 0.896 93 V CB 1.223 33.026 31.823 -0.033 0.000 1.025 93 V HN 0.920 nan 8.190 nan 0.000 0.475 94 E N 4.430 124.622 120.200 -0.013 0.000 1.941 94 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 94 E C 0.487 177.189 176.600 0.170 0.000 1.113 94 E CA -0.136 56.336 56.400 0.120 0.000 0.878 94 E CB 0.452 30.273 29.700 0.203 0.000 1.070 94 E HN 0.656 nan 8.360 nan 0.000 0.399 95 S N 1.474 117.284 115.700 0.183 0.000 2.668 95 S HA 0.066 4.536 4.470 -0.000 0.000 0.244 95 S C 0.945 175.632 174.600 0.144 0.000 1.140 95 S CA -0.011 58.285 58.200 0.161 0.000 1.134 95 S CB -0.050 63.247 63.200 0.162 0.000 0.954 95 S HN 0.433 nan 8.310 nan 0.000 0.490 96 T N -2.487 112.153 114.554 0.143 0.000 3.009 96 T HA 0.441 4.790 4.350 -0.000 0.000 0.258 96 T C 1.811 176.495 174.700 -0.027 0.000 1.063 96 T CA 1.051 63.190 62.100 0.066 0.000 1.139 96 T CB -0.466 68.417 68.868 0.026 0.000 0.890 96 T HN 1.365 nan 8.240 nan 0.000 0.471 97 G N 1.426 110.208 108.800 -0.030 0.000 2.195 97 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 97 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 97 G C 1.132 175.946 174.900 -0.145 0.000 0.984 97 G CA 0.189 45.257 45.100 -0.054 0.000 0.633 97 G HN 0.466 nan 8.290 nan 0.000 0.525 98 R N -0.615 119.676 120.500 -0.348 0.000 2.312 98 R HA 0.333 4.673 4.340 -0.000 0.000 0.205 98 R C 0.193 176.128 176.300 -0.608 0.000 0.904 98 R CA 0.329 56.080 56.100 -0.582 0.000 1.052 98 R CB 0.015 29.774 30.300 -0.903 0.000 1.014 98 R HN 0.428 nan 8.270 nan 0.000 0.503 99 F N 0.409 120.409 119.950 0.083 0.000 2.597 99 F HA 0.199 4.726 4.527 -0.000 0.000 0.336 99 F C 1.274 177.129 175.800 0.091 0.000 1.432 99 F CA -0.725 57.327 58.000 0.087 0.000 1.120 99 F CB 0.449 39.518 39.000 0.115 0.000 1.253 99 F HN -0.176 nan 8.300 nan 0.000 0.546 100 T N -3.346 111.315 114.554 0.178 0.000 3.088 100 T HA 0.106 4.456 4.350 -0.000 0.000 0.259 100 T C 0.789 175.562 174.700 0.123 0.000 1.122 100 T CA 0.171 62.352 62.100 0.134 0.000 1.095 100 T CB -0.012 68.903 68.868 0.079 0.000 0.930 100 T HN 0.110 nan 8.240 nan 0.000 0.508 101 K N 1.258 121.738 120.400 0.134 0.000 2.218 101 K HA 0.347 4.667 4.320 -0.000 0.000 0.276 101 K C 1.384 178.052 176.600 0.114 0.000 1.022 101 K CA -0.622 55.728 56.287 0.106 0.000 0.946 101 K CB 1.092 33.651 32.500 0.098 0.000 1.000 101 K HN 0.013 nan 8.250 nan 0.000 0.468 102 R N 2.569 123.124 120.500 0.091 0.000 2.091 102 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 102 R C 1.571 177.919 176.300 0.080 0.000 1.136 102 R CA 2.281 58.436 56.100 0.091 0.000 0.959 102 R CB 0.020 30.367 30.300 0.078 0.000 0.856 102 R HN 0.815 nan 8.270 nan 0.000 0.437 103 E N -0.170 120.069 120.200 0.065 0.000 2.160 103 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 103 E C 1.039 177.654 176.600 0.025 0.000 0.991 103 E CA 1.530 57.956 56.400 0.044 0.000 0.810 103 E CB -0.181 29.543 29.700 0.039 0.000 0.742 103 E HN 0.388 nan 8.360 nan 0.000 0.466 104 D N 1.154 121.586 120.400 0.053 0.000 2.120 104 D HA 0.013 4.653 4.640 -0.000 0.000 0.202 104 D C 2.098 178.364 176.300 -0.056 0.000 0.972 104 D CA 1.542 55.547 54.000 0.007 0.000 0.837 104 D CB -0.321 40.602 40.800 0.204 0.000 0.989 104 D HN 0.299 nan 8.370 nan 0.000 0.469 105 A N 1.201 124.080 122.820 0.098 0.000 1.972 105 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 105 A C 2.241 179.908 177.584 0.138 0.000 1.169 105 A CA 1.903 54.048 52.037 0.180 0.000 0.635 105 A CB -0.585 18.548 19.000 0.222 0.000 0.810 105 A HN 0.218 nan 8.150 nan 0.000 0.446 106 A N -0.116 122.751 122.820 0.077 0.000 2.125 106 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 106 A C 1.950 179.547 177.584 0.022 0.000 1.156 106 A CA 1.566 53.646 52.037 0.070 0.000 0.671 106 A CB -0.420 18.614 19.000 0.056 0.000 0.794 106 A HN 0.576 nan 8.150 nan 0.000 0.459 107 K N -0.864 119.486 120.400 -0.084 0.000 2.280 107 K HA -0.142 4.178 4.320 -0.000 0.000 0.202 107 K C 1.565 178.106 176.600 -0.099 0.000 1.047 107 K CA 1.163 57.358 56.287 -0.154 0.000 0.942 107 K CB -0.262 32.051 32.500 -0.312 0.000 0.739 107 K HN 0.618 nan 8.250 nan 0.000 0.457 108 H N 0.649 119.777 119.070 0.097 0.000 2.428 108 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 108 H C 2.120 177.573 175.328 0.209 0.000 1.062 108 H CA 0.946 57.146 56.048 0.253 0.000 1.350 108 H CB 0.025 29.904 29.762 0.196 0.000 1.403 108 H HN 0.145 nan 8.280 nan 0.000 0.533 109 L N 0.468 121.819 121.223 0.213 0.000 2.056 109 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 109 L C 2.255 179.182 176.870 0.096 0.000 1.078 109 L CA 1.112 56.030 54.840 0.130 0.000 0.749 109 L CB -0.341 41.765 42.059 0.080 0.000 0.901 109 L HN 0.215 nan 8.230 nan 0.000 0.433 110 E N 0.468 120.707 120.200 0.066 0.000 2.265 110 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 110 E C 1.931 178.559 176.600 0.047 0.000 0.996 110 E CA 0.960 57.379 56.400 0.033 0.000 0.832 110 E CB -0.101 29.599 29.700 -0.001 0.000 0.756 110 E HN 0.471 nan 8.360 nan 0.000 0.491 111 A N 0.084 122.962 122.820 0.097 0.000 2.251 111 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 111 A C 1.633 179.319 177.584 0.170 0.000 1.187 111 A CA 0.724 52.821 52.037 0.100 0.000 0.823 111 A CB -0.057 18.997 19.000 0.089 0.000 0.846 111 A HN 0.328 nan 8.150 nan 0.000 0.486 112 G N -2.278 106.624 108.800 0.171 0.000 2.201 112 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 112 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 112 G C 0.443 175.449 174.900 0.176 0.000 0.994 112 G CA 0.066 45.262 45.100 0.159 0.000 0.644 112 G HN 1.457 nan 8.290 nan 0.000 0.508 113 A N -0.047 122.902 122.820 0.214 0.000 2.304 113 A HA 0.780 5.100 4.320 -0.000 0.000 0.271 113 A C 1.115 178.730 177.584 0.053 0.000 1.091 113 A CA 0.830 52.916 52.037 0.082 0.000 0.812 113 A CB 0.559 19.527 19.000 -0.054 0.000 1.056 113 A HN 0.289 nan 8.150 nan 0.000 0.489 114 K N -0.190 120.221 120.400 0.019 0.000 2.313 114 K HA 0.130 4.449 4.320 -0.000 0.000 0.197 114 K C -0.217 176.429 176.600 0.076 0.000 1.061 114 K CA 0.678 56.989 56.287 0.040 0.000 0.980 114 K CB 0.208 32.731 32.500 0.039 0.000 0.888 114 K HN 0.456 nan 8.250 nan 0.000 0.502 115 K N 1.025 121.448 120.400 0.038 0.000 2.469 115 K HA 0.419 4.739 4.320 -0.000 0.000 0.254 115 K C -1.170 175.422 176.600 -0.014 0.000 0.939 115 K CA -0.713 55.611 56.287 0.061 0.000 0.812 115 K CB 2.790 35.322 32.500 0.053 0.000 1.301 115 K HN -0.263 nan 8.250 nan 0.000 0.433 116 V N 3.187 123.116 119.914 0.025 0.000 2.531 116 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 116 V C -0.262 175.832 176.094 0.000 0.000 1.034 116 V CA -0.806 61.483 62.300 -0.018 0.000 0.865 116 V CB 1.828 33.691 31.823 0.067 0.000 0.995 116 V HN 0.606 nan 8.190 nan 0.000 0.424 117 I N 5.686 126.232 120.570 -0.040 0.000 2.330 117 I HA 0.418 4.588 4.170 -0.000 0.000 0.286 117 I C -0.230 175.905 176.117 0.030 0.000 1.025 117 I CA -0.296 60.995 61.300 -0.015 0.000 1.197 117 I CB 1.276 39.245 38.000 -0.052 0.000 1.358 117 I HN 0.453 nan 8.210 nan 0.000 0.467 118 I N 5.582 126.194 120.570 0.070 0.000 2.396 118 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 118 I C 1.178 177.378 176.117 0.140 0.000 1.056 118 I CA 0.048 61.416 61.300 0.113 0.000 1.365 118 I CB 1.129 39.200 38.000 0.119 0.000 1.407 118 I HN 0.630 nan 8.210 nan 0.000 0.509 119 S N 5.409 121.215 115.700 0.177 0.000 3.227 119 S HA 0.579 5.049 4.470 -0.000 0.000 0.249 119 S C 0.110 174.848 174.600 0.229 0.000 1.322 119 S CA -0.232 58.151 58.200 0.306 0.000 1.253 119 S CB -0.356 63.038 63.200 0.324 0.000 1.076 119 S HN 0.780 nan 8.310 nan 0.000 0.471 120 A N 0.521 123.444 122.820 0.171 0.000 2.490 120 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 120 A C -3.274 174.352 177.584 0.069 0.000 1.047 120 A CA -1.410 50.667 52.037 0.066 0.000 0.632 120 A CB -0.168 18.844 19.000 0.021 0.000 1.323 120 A HN 0.315 nan 8.150 nan 0.000 0.448 121 P HA 0.289 nan 4.420 nan 0.000 0.272 121 P C -0.833 176.491 177.300 0.040 0.000 1.248 121 P CA 0.076 63.195 63.100 0.032 0.000 0.799 121 P CB 0.381 32.088 31.700 0.012 0.000 0.997 122 K N 1.641 122.070 120.400 0.048 0.000 2.615 122 K HA 0.217 4.537 4.320 -0.000 0.000 0.249 122 K C -0.758 175.869 176.600 0.045 0.000 0.977 122 K CA -0.420 55.892 56.287 0.041 0.000 0.833 122 K CB 0.357 32.883 32.500 0.043 0.000 1.208 122 K HN 0.405 nan 8.250 nan 0.000 0.443 123 N N 1.890 120.611 118.700 0.036 0.000 2.776 123 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 123 N C -0.413 175.123 175.510 0.044 0.000 1.112 123 N CA 1.389 54.462 53.050 0.038 0.000 0.733 123 N CB -0.684 37.829 38.487 0.044 0.000 1.097 123 N HN 0.869 nan 8.380 nan 0.000 0.558 124 E N 0.852 121.074 120.200 0.037 0.000 2.404 124 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 124 E C 0.330 176.938 176.600 0.014 0.000 1.074 124 E CA 0.062 56.483 56.400 0.035 0.000 0.917 124 E CB 0.779 30.494 29.700 0.025 0.000 0.965 124 E HN -0.017 nan 8.360 nan 0.000 0.433 125 D N 1.175 121.584 120.400 0.015 0.000 2.219 125 D HA 0.100 4.740 4.640 -0.000 0.000 0.205 125 D C 0.665 176.859 176.300 -0.176 0.000 0.970 125 D CA 1.021 55.017 54.000 -0.005 0.000 0.851 125 D CB 0.246 41.085 40.800 0.066 0.000 0.943 125 D HN 0.460 nan 8.370 nan 0.000 0.488 126 I N -1.060 119.384 120.570 -0.209 0.000 2.763 126 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 126 I C -1.560 174.481 176.117 -0.128 0.000 1.610 126 I CA -0.256 60.882 61.300 -0.271 0.000 1.002 126 I CB 2.205 39.816 38.000 -0.649 0.000 1.416 126 I HN -0.350 nan 8.210 nan 0.000 0.479 127 T N 6.972 121.474 114.554 -0.086 0.000 2.779 127 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 127 T C -0.506 174.167 174.700 -0.045 0.000 0.987 127 T CA -0.254 61.820 62.100 -0.044 0.000 0.966 127 T CB 0.981 69.834 68.868 -0.025 0.000 0.933 127 T HN 0.265 nan 8.240 nan 0.000 0.442 128 I N 2.554 123.100 120.570 -0.040 0.000 2.608 128 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 128 I C -0.818 175.262 176.117 -0.061 0.000 1.049 128 I CA -1.180 60.087 61.300 -0.055 0.000 1.063 128 I CB 2.378 40.335 38.000 -0.072 0.000 1.248 128 I HN 0.245 nan 8.210 nan 0.000 0.424 129 V N 6.178 126.048 119.914 -0.072 0.000 2.380 129 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 129 V C 0.221 176.253 176.094 -0.103 0.000 1.015 129 V CA -0.725 61.532 62.300 -0.072 0.000 0.834 129 V CB 1.499 33.288 31.823 -0.057 0.000 1.009 129 V HN 0.608 nan 8.190 nan 0.000 0.428 130 M N 3.370 122.894 119.600 -0.127 0.000 2.261 130 M HA 0.210 4.690 4.480 -0.000 0.000 0.350 130 M C 1.455 177.690 176.300 -0.108 0.000 1.343 130 M CA 1.468 56.675 55.300 -0.155 0.000 1.003 130 M CB -0.526 31.984 32.600 -0.149 0.000 1.848 130 M HN 1.044 nan 8.290 nan 0.000 0.456 131 G N 2.615 111.346 108.800 -0.115 0.000 2.213 131 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.236 131 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.236 131 G C 0.477 175.342 174.900 -0.058 0.000 0.991 131 G CA 0.211 45.269 45.100 -0.069 0.000 0.629 131 G HN 0.544 nan 8.290 nan 0.000 0.517 132 V N 0.461 120.332 119.914 -0.070 0.000 3.090 132 V HA 0.271 4.391 4.120 -0.000 0.000 0.237 132 V C 1.229 177.292 176.094 -0.052 0.000 1.209 132 V CA 1.591 63.858 62.300 -0.054 0.000 1.209 132 V CB 0.492 32.281 31.823 -0.056 0.000 0.971 132 V HN 0.750 nan 8.190 nan 0.000 0.477 133 N N 0.359 119.019 118.700 -0.067 0.000 2.453 133 N HA -0.027 4.712 4.740 -0.000 0.000 0.267 133 N C 1.228 176.706 175.510 -0.054 0.000 1.482 133 N CA 0.094 53.117 53.050 -0.045 0.000 0.841 133 N CB -0.137 38.334 38.487 -0.027 0.000 1.408 133 N HN 0.494 nan 8.380 nan 0.000 0.490 134 Q N 0.916 120.628 119.800 -0.147 0.000 2.291 134 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 134 Q C 0.627 176.623 176.000 -0.007 0.000 0.976 134 Q CA 1.579 57.230 55.803 -0.253 0.000 0.875 134 Q CB -0.454 27.801 28.738 -0.805 0.000 0.927 134 Q HN 0.588 nan 8.270 nan 0.000 0.450 135 D N 0.603 121.026 120.400 0.037 0.000 2.309 135 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 135 D C 1.101 177.496 176.300 0.159 0.000 0.968 135 D CA 0.616 54.705 54.000 0.150 0.000 0.882 135 D CB 0.002 40.852 40.800 0.084 0.000 0.918 135 D HN 0.090 nan 8.370 nan 0.000 0.503 136 K N 0.064 120.547 120.400 0.138 0.000 2.459 136 K HA -0.011 4.309 4.320 -0.000 0.000 0.193 136 K C 0.889 177.644 176.600 0.257 0.000 1.030 136 K CA -0.250 56.125 56.287 0.147 0.000 1.026 136 K CB -0.454 32.103 32.500 0.094 0.000 0.809 136 K HN 0.415 nan 8.250 nan 0.000 0.504 137 Y N 2.796 123.219 120.300 0.206 0.000 2.183 137 Y HA -0.022 4.528 4.550 -0.000 0.000 0.380 137 Y C -1.210 174.829 175.900 0.232 0.000 1.308 137 Y CA -0.198 58.099 58.100 0.327 0.000 1.813 137 Y CB 0.471 39.118 38.460 0.311 0.000 1.584 137 Y HN -0.089 nan 8.280 nan 0.000 0.665 138 P HA 0.161 nan 4.420 nan 0.000 0.411 138 P C 0.207 177.360 177.300 -0.245 0.000 1.133 138 P CA 0.289 63.107 63.100 -0.470 0.000 1.549 138 P CB 1.074 32.669 31.700 -0.175 0.000 1.380 139 K N 0.480 120.717 120.400 -0.273 0.000 2.314 139 K HA 0.305 4.625 4.320 -0.000 0.000 0.198 139 K C 1.687 178.190 176.600 -0.162 0.000 1.045 139 K CA 0.987 57.197 56.287 -0.129 0.000 0.988 139 K CB -0.104 32.330 32.500 -0.109 0.000 0.783 139 K HN 0.094 nan 8.250 nan 0.000 0.484 140 A N -0.007 122.556 122.820 -0.429 0.000 2.324 140 A HA 0.118 4.438 4.320 -0.000 0.000 0.220 140 A C -0.133 177.117 177.584 -0.558 0.000 1.209 140 A CA -0.112 51.664 52.037 -0.435 0.000 0.918 140 A CB -0.072 18.701 19.000 -0.379 0.000 0.959 140 A HN 0.260 nan 8.150 nan 0.000 0.507 141 H N -0.211 118.512 119.070 -0.577 0.000 2.638 141 H HA 0.430 4.986 4.556 -0.000 0.000 0.303 141 H C 0.141 175.267 175.328 -0.337 0.000 1.034 141 H CA -0.737 55.092 56.048 -0.366 0.000 1.225 141 H CB 0.750 30.471 29.762 -0.067 0.000 1.394 141 H HN 0.368 nan 8.280 nan 0.000 0.477 142 H N 1.659 120.868 119.070 0.232 0.000 2.695 142 H HA 0.136 4.692 4.556 -0.000 0.000 0.267 142 H C 0.167 175.576 175.328 0.136 0.000 0.973 142 H CA 0.242 56.389 56.048 0.165 0.000 1.223 142 H CB 1.061 30.889 29.762 0.110 0.000 1.442 142 H HN 0.253 nan 8.280 nan 0.000 0.478 143 V N 3.336 123.372 119.914 0.204 0.000 2.293 143 V HA 0.238 4.358 4.120 -0.000 0.000 0.275 143 V C -0.517 175.632 176.094 0.092 0.000 1.021 143 V CA -0.427 61.958 62.300 0.142 0.000 0.815 143 V CB 0.904 32.810 31.823 0.138 0.000 1.025 143 V HN 0.040 nan 8.190 nan 0.000 0.448 144 I N 3.442 124.056 120.570 0.073 0.000 2.493 144 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 144 I C 0.386 176.518 176.117 0.025 0.000 0.998 144 I CA 0.062 61.381 61.300 0.031 0.000 1.137 144 I CB 2.076 40.086 38.000 0.017 0.000 1.310 144 I HN 0.512 nan 8.210 nan 0.000 0.445 145 S N 3.767 119.476 115.700 0.015 0.000 2.525 145 S HA 0.331 4.801 4.470 -0.000 0.000 0.290 145 S C 0.369 174.986 174.600 0.029 0.000 1.152 145 S CA -0.577 57.647 58.200 0.039 0.000 1.072 145 S CB 0.586 63.810 63.200 0.041 0.000 1.027 145 S HN 0.753 nan 8.310 nan 0.000 0.500 146 N N 2.749 121.490 118.700 0.069 0.000 2.251 146 N HA 0.289 5.029 4.740 -0.000 0.000 0.217 146 N C 0.568 176.178 175.510 0.167 0.000 1.124 146 N CA 0.439 53.517 53.050 0.048 0.000 0.843 146 N CB -0.057 38.403 38.487 -0.046 0.000 1.024 146 N HN 0.900 nan 8.380 nan 0.000 0.501 147 A N 0.444 123.352 122.820 0.145 0.000 6.088 147 A HA -0.235 4.085 4.320 -0.000 0.000 0.261 147 A C 0.209 177.904 177.584 0.184 0.000 2.138 147 A CA 0.707 52.822 52.037 0.129 0.000 0.708 147 A CB -1.856 17.193 19.000 0.081 0.000 1.068 147 A HN 0.584 nan 8.150 nan 0.000 0.364 148 S N -1.020 114.731 115.700 0.084 0.000 2.718 148 S HA 0.797 5.267 4.470 -0.000 0.000 0.300 148 S C 1.218 175.824 174.600 0.010 0.000 1.117 148 S CA 0.459 58.629 58.200 -0.050 0.000 1.002 148 S CB 1.626 64.800 63.200 -0.044 0.000 1.092 148 S HN 2.370 nan 8.310 nan 0.000 0.542 149 A N 1.099 123.855 122.820 -0.105 0.000 1.930 149 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 149 A C 2.129 179.691 177.584 -0.037 0.000 1.175 149 A CA 2.014 54.131 52.037 0.134 0.000 0.627 149 A CB -1.871 17.284 19.000 0.258 0.000 0.815 149 A HN 0.876 nan 8.150 nan 0.000 0.443 150 T N -0.118 114.426 114.554 -0.017 0.000 2.708 150 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 150 T C 1.992 176.550 174.700 -0.238 0.000 1.037 150 T CA 2.004 63.972 62.100 -0.218 0.000 1.146 150 T CB -0.597 68.300 68.868 0.049 0.000 0.865 150 T HN 0.536 nan 8.240 nan 0.000 0.435 151 T N 2.000 116.488 114.554 -0.110 0.000 2.788 151 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 151 T C 1.951 176.584 174.700 -0.113 0.000 1.044 151 T CA 1.198 63.236 62.100 -0.104 0.000 1.139 151 T CB -0.450 68.389 68.868 -0.048 0.000 0.867 151 T HN 0.370 nan 8.240 nan 0.000 0.454 152 N N 0.009 118.673 118.700 -0.059 0.000 2.381 152 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 152 N C 1.922 177.371 175.510 -0.103 0.000 1.025 152 N CA 0.644 53.673 53.050 -0.034 0.000 0.888 152 N CB -0.283 38.254 38.487 0.084 0.000 0.965 152 N HN 0.414 nan 8.380 nan 0.000 0.438 153 C N -0.643 118.506 119.300 -0.251 0.000 2.522 153 C HA 0.205 4.665 4.460 -0.000 0.000 0.280 153 C C 2.376 177.282 174.990 -0.140 0.000 1.303 153 C CA 0.016 58.877 59.018 -0.263 0.000 1.709 153 C CB -1.042 26.231 27.740 -0.779 0.000 2.071 153 C HN 0.449 nan 8.230 nan 0.000 0.492 154 L N 2.322 123.375 121.223 -0.284 0.000 2.023 154 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 154 L C 2.707 179.203 176.870 -0.623 0.000 1.073 154 L CA 2.592 57.099 54.840 -0.555 0.000 0.745 154 L CB -1.213 40.608 42.059 -0.397 0.000 0.900 154 L HN 0.355 nan 8.230 nan 0.000 0.435 155 A N 0.251 122.873 122.820 -0.330 0.000 1.903 155 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 155 A C 0.188 177.654 177.584 -0.197 0.000 1.191 155 A CA 2.438 54.332 52.037 -0.239 0.000 0.638 155 A CB -2.239 16.675 19.000 -0.142 0.000 0.823 155 A HN 0.462 nan 8.150 nan 0.000 0.451 156 P HA -0.178 nan 4.420 nan 0.000 0.215 156 P C 1.430 178.761 177.300 0.053 0.000 1.157 156 P CA 1.683 64.774 63.100 -0.015 0.000 0.874 156 P CB -0.226 31.502 31.700 0.046 0.000 0.790 157 F N -2.049 117.902 119.950 0.001 0.000 2.569 157 F HA 0.409 4.936 4.527 -0.000 0.000 0.295 157 F C 1.958 177.778 175.800 0.033 0.000 1.115 157 F CA 0.401 58.416 58.000 0.025 0.000 1.450 157 F CB -1.320 37.701 39.000 0.036 0.000 1.107 157 F HN -0.205 nan 8.300 nan 0.000 0.563 158 A N 1.520 124.118 122.820 -0.370 0.000 1.969 158 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 158 A C 2.395 179.962 177.584 -0.028 0.000 1.169 158 A CA 1.630 53.538 52.037 -0.216 0.000 0.635 158 A CB -0.739 18.064 19.000 -0.329 0.000 0.810 158 A HN 0.504 nan 8.150 nan 0.000 0.445 159 K N -0.092 120.286 120.400 -0.036 0.000 2.057 159 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 159 K C 1.755 178.381 176.600 0.043 0.000 1.049 159 K CA 1.710 58.007 56.287 0.017 0.000 0.931 159 K CB -0.278 32.217 32.500 -0.008 0.000 0.714 159 K HN 0.209 nan 8.250 nan 0.000 0.440 160 V N 1.948 121.896 119.914 0.056 0.000 2.307 160 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 160 V C 2.406 178.501 176.094 0.000 0.000 1.045 160 V CA 1.634 63.952 62.300 0.030 0.000 1.024 160 V CB -0.398 31.477 31.823 0.087 0.000 0.651 160 V HN 0.319 nan 8.190 nan 0.000 0.449 161 L N -0.573 120.731 121.223 0.136 0.000 2.042 161 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 161 L C 2.640 179.600 176.870 0.150 0.000 1.076 161 L CA 2.106 57.084 54.840 0.230 0.000 0.749 161 L CB -0.838 41.419 42.059 0.330 0.000 0.893 161 L HN 0.433 nan 8.230 nan 0.000 0.432 162 H N 0.329 119.413 119.070 0.025 0.000 2.357 162 H HA -0.144 4.412 4.556 -0.000 0.000 0.301 162 H C 2.145 177.442 175.328 -0.051 0.000 1.082 162 H CA 1.802 57.851 56.048 0.002 0.000 1.342 162 H CB 0.136 29.890 29.762 -0.012 0.000 1.389 162 H HN 0.310 nan 8.280 nan 0.000 0.511 163 E N -0.476 119.632 120.200 -0.153 0.000 2.072 163 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 163 E C 2.154 178.571 176.600 -0.305 0.000 0.985 163 E CA 0.974 57.235 56.400 -0.232 0.000 0.801 163 E CB 0.167 29.785 29.700 -0.137 0.000 0.750 163 E HN 0.534 nan 8.360 nan 0.000 0.452 164 Q N -0.713 118.815 119.800 -0.453 0.000 2.123 164 Q HA -0.010 4.330 4.340 -0.000 0.000 0.196 164 Q C 1.622 177.147 176.000 -0.791 0.000 0.958 164 Q CA 1.182 56.513 55.803 -0.788 0.000 0.841 164 Q CB 0.167 28.071 28.738 -1.390 0.000 0.915 164 Q HN 0.372 nan 8.270 nan 0.000 0.455 165 F N -1.019 118.917 119.950 -0.023 0.000 2.789 165 F HA 0.424 4.951 4.527 -0.000 0.000 0.320 165 F C 0.793 176.581 175.800 -0.020 0.000 1.079 165 F CA 0.046 58.038 58.000 -0.012 0.000 1.205 165 F CB 0.756 39.766 39.000 0.017 0.000 1.046 165 F HN 0.013 nan 8.300 nan 0.000 0.586 166 G N 2.748 111.581 108.800 0.055 0.000 3.450 166 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.668 166 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.668 166 G C -0.742 174.303 174.900 0.240 0.000 0.941 166 G CA -0.857 44.267 45.100 0.039 0.000 0.766 166 G HN 0.231 nan 8.290 nan 0.000 0.451 167 I N 3.071 123.917 120.570 0.459 0.000 2.325 167 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 167 I C 1.747 177.956 176.117 0.154 0.000 1.019 167 I CA -0.855 60.591 61.300 0.244 0.000 1.302 167 I CB 1.338 39.425 38.000 0.146 0.000 1.401 167 I HN 0.325 nan 8.210 nan 0.000 0.485 168 V N 6.452 126.426 119.914 0.099 0.000 2.302 168 V HA -0.004 4.116 4.120 -0.000 0.000 0.243 168 V C 0.738 176.849 176.094 0.029 0.000 1.036 168 V CA 1.290 63.627 62.300 0.062 0.000 1.020 168 V CB -0.504 31.349 31.823 0.049 0.000 0.657 168 V HN 0.894 nan 8.190 nan 0.000 0.453 169 R N -1.162 119.352 120.500 0.024 0.000 2.690 169 R HA 0.640 4.980 4.340 -0.000 0.000 0.269 169 R C -0.746 175.558 176.300 0.008 0.000 1.037 169 R CA -0.342 55.760 56.100 0.004 0.000 0.877 169 R CB 1.540 31.841 30.300 0.002 0.000 1.255 169 R HN 0.215 nan 8.270 nan 0.000 0.467 170 G N 1.327 110.124 108.800 -0.004 0.000 2.698 170 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 170 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 170 G C -1.352 173.545 174.900 -0.006 0.000 1.437 170 G CA -0.879 44.222 45.100 0.002 0.000 0.852 170 G HN 0.269 nan 8.290 nan 0.000 0.499 171 M N 0.801 120.402 119.600 0.002 0.000 2.464 171 M HA 0.621 5.101 4.480 -0.000 0.000 0.308 171 M C -0.427 175.877 176.300 0.006 0.000 1.127 171 M CA -0.688 54.611 55.300 -0.001 0.000 0.913 171 M CB 1.911 34.512 32.600 0.000 0.000 1.689 171 M HN 0.816 nan 8.290 nan 0.000 0.445 172 M N 0.609 120.210 119.600 0.003 0.000 2.593 172 M HA 0.827 5.306 4.480 -0.000 0.000 0.290 172 M C -1.120 175.188 176.300 0.012 0.000 1.244 172 M CA -0.261 55.047 55.300 0.013 0.000 0.857 172 M CB 2.451 35.056 32.600 0.010 0.000 1.738 172 M HN 0.419 nan 8.290 nan 0.000 0.461 173 T N 0.732 115.297 114.554 0.020 0.000 2.921 173 T HA 0.586 4.936 4.350 -0.000 0.000 0.297 173 T C -1.334 173.390 174.700 0.039 0.000 1.013 173 T CA -0.605 61.508 62.100 0.022 0.000 0.990 173 T CB 1.830 70.704 68.868 0.009 0.000 1.023 173 T HN 0.835 nan 8.240 nan 0.000 0.447 174 T N 2.600 117.195 114.554 0.069 0.000 2.772 174 T HA 0.480 4.830 4.350 -0.000 0.000 0.288 174 T C -0.352 174.411 174.700 0.105 0.000 0.994 174 T CA -0.480 61.691 62.100 0.119 0.000 0.951 174 T CB 0.273 69.282 68.868 0.234 0.000 0.933 174 T HN 0.338 nan 8.240 nan 0.000 0.447 175 V N 7.823 127.763 119.914 0.044 0.000 2.370 175 V HA 0.264 4.384 4.120 -0.000 0.000 0.257 175 V C 0.419 176.534 176.094 0.034 0.000 1.064 175 V CA -0.514 61.802 62.300 0.027 0.000 0.975 175 V CB -0.261 31.545 31.823 -0.028 0.000 1.067 175 V HN 0.791 nan 8.190 nan 0.000 0.485 176 H N 3.707 122.763 119.070 -0.023 0.000 2.469 176 H HA 0.440 4.996 4.556 -0.000 0.000 0.342 176 H C 0.298 175.588 175.328 -0.062 0.000 1.115 176 H CA -0.366 55.653 56.048 -0.049 0.000 1.204 176 H CB 2.097 31.859 29.762 0.000 0.000 1.492 176 H HN 0.674 nan 8.280 nan 0.000 0.499 177 S N 3.953 119.642 115.700 -0.019 0.000 2.584 177 S HA 0.083 4.553 4.470 -0.000 0.000 0.270 177 S C 0.007 174.672 174.600 0.109 0.000 1.346 177 S CA -0.621 57.530 58.200 -0.082 0.000 1.018 177 S CB 0.175 63.209 63.200 -0.277 0.000 0.899 177 S HN 0.509 nan 8.310 nan 0.000 0.542 178 Y N 0.059 120.420 120.300 0.102 0.000 2.357 178 Y HA 0.578 5.128 4.550 -0.000 0.000 0.340 178 Y C 0.666 176.611 175.900 0.075 0.000 1.260 178 Y CA -0.500 57.642 58.100 0.070 0.000 1.425 178 Y CB -0.403 38.075 38.460 0.029 0.000 1.326 178 Y HN 0.936 nan 8.280 nan 0.000 0.580 179 T N -2.235 112.502 114.554 0.304 0.000 2.831 179 T HA 0.327 4.677 4.350 -0.000 0.000 0.287 179 T C 0.210 175.009 174.700 0.165 0.000 1.070 179 T CA -1.047 61.177 62.100 0.206 0.000 1.010 179 T CB 1.155 70.089 68.868 0.110 0.000 1.264 179 T HN 0.585 nan 8.240 nan 0.000 0.532 180 N N 0.370 119.139 118.700 0.115 0.000 2.571 180 N HA -0.001 4.739 4.740 -0.000 0.000 0.189 180 N C 0.791 176.341 175.510 0.066 0.000 1.154 180 N CA 0.569 53.667 53.050 0.080 0.000 0.907 180 N CB -0.271 38.255 38.487 0.064 0.000 0.977 180 N HN 0.747 nan 8.380 nan 0.000 0.449 181 D N -0.248 120.198 120.400 0.076 0.000 2.349 181 D HA 0.026 4.666 4.640 -0.000 0.000 0.215 181 D C 0.628 177.029 176.300 0.168 0.000 1.016 181 D CA 0.363 54.426 54.000 0.105 0.000 0.870 181 D CB 0.530 41.388 40.800 0.096 0.000 0.917 181 D HN 0.226 nan 8.370 nan 0.000 0.524 182 Q N -0.441 119.414 119.800 0.092 0.000 2.204 182 Q HA 0.465 4.805 4.340 -0.000 0.000 0.175 182 Q C -0.169 175.861 176.000 0.050 0.000 1.020 182 Q CA -0.681 55.150 55.803 0.047 0.000 1.078 182 Q CB 0.887 29.627 28.738 0.004 0.000 1.228 182 Q HN -0.072 nan 8.270 nan 0.000 0.550 183 R N 0.213 120.711 120.500 -0.003 0.000 2.744 183 R HA 0.364 4.704 4.340 -0.000 0.000 0.279 183 R C 0.930 177.190 176.300 -0.068 0.000 0.977 183 R CA -0.386 55.708 56.100 -0.011 0.000 0.906 183 R CB 0.889 31.200 30.300 0.018 0.000 1.197 183 R HN 0.647 nan 8.270 nan 0.000 0.463 184 I N 0.895 121.424 120.570 -0.068 0.000 2.163 184 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 184 I C 0.498 176.572 176.117 -0.072 0.000 1.081 184 I CA 1.520 62.764 61.300 -0.093 0.000 1.353 184 I CB 0.152 38.111 38.000 -0.069 0.000 1.054 184 I HN 0.202 nan 8.210 nan 0.000 0.407 185 L N 0.797 121.993 121.223 -0.044 0.000 2.482 185 L HA 0.259 4.598 4.340 -0.000 0.000 0.269 185 L C -1.347 175.511 176.870 -0.020 0.000 0.967 185 L CA -0.946 53.874 54.840 -0.033 0.000 0.851 185 L CB 1.745 43.788 42.059 -0.027 0.000 1.242 185 L HN 0.017 nan 8.230 nan 0.000 0.404 186 D N 3.974 124.363 120.400 -0.018 0.000 8.042 186 D HA -0.164 4.476 4.640 -0.000 0.000 0.152 186 D C -0.673 175.628 176.300 0.001 0.000 1.198 186 D CA 1.410 55.404 54.000 -0.009 0.000 0.893 186 D CB -0.123 40.672 40.800 -0.009 0.000 1.674 186 D HN 0.254 nan 8.370 nan 0.000 0.952 187 L N 2.418 123.650 121.223 0.014 0.000 2.350 187 L HA 0.480 4.820 4.340 -0.000 0.000 0.260 187 L C -1.980 174.917 176.870 0.046 0.000 1.015 187 L CA -2.218 52.635 54.840 0.023 0.000 0.821 187 L CB 2.211 44.282 42.059 0.021 0.000 1.370 187 L HN 0.045 nan 8.230 nan 0.000 0.416 191 K N 1.343 121.827 120.400 0.140 0.000 2.152 191 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 191 K C 0.259 176.984 176.600 0.208 0.000 1.048 191 K CA 1.460 57.828 56.287 0.135 0.000 0.933 191 K CB 0.331 32.859 32.500 0.047 0.000 0.721 191 K HN 0.174 nan 8.250 nan 0.000 0.447 192 D N 1.179 121.822 120.400 0.405 0.000 2.412 192 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 192 D C 0.834 177.115 176.300 -0.033 0.000 1.093 192 D CA -0.369 53.675 54.000 0.074 0.000 0.850 192 D CB 1.073 41.822 40.800 -0.085 0.000 1.046 192 D HN 0.108 nan 8.370 nan 0.000 0.507 193 L N 3.411 124.631 121.223 -0.005 0.000 2.349 193 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 193 L C 2.345 179.182 176.870 -0.056 0.000 1.130 193 L CA 0.650 55.481 54.840 -0.016 0.000 0.791 193 L CB -0.122 41.936 42.059 -0.002 0.000 0.918 193 L HN 0.274 nan 8.230 nan 0.000 0.444 194 R N 0.150 120.597 120.500 -0.088 0.000 2.080 194 R HA 0.001 4.341 4.340 -0.000 0.000 0.222 194 R C 2.112 178.324 176.300 -0.146 0.000 1.107 194 R CA 0.668 56.713 56.100 -0.092 0.000 0.980 194 R CB -0.328 29.924 30.300 -0.078 0.000 0.879 194 R HN 0.369 nan 8.270 nan 0.000 0.439 195 R N 0.823 121.155 120.500 -0.279 0.000 2.328 195 R HA 0.067 4.407 4.340 -0.000 0.000 0.207 195 R C 1.861 177.964 176.300 -0.328 0.000 1.056 195 R CA 0.763 56.619 56.100 -0.407 0.000 1.016 195 R CB -0.098 29.715 30.300 -0.812 0.000 0.872 195 R HN 0.151 nan 8.270 nan 0.000 0.471 196 A N 1.156 123.858 122.820 -0.197 0.000 2.119 196 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 196 A C 0.668 178.234 177.584 -0.029 0.000 1.152 196 A CA 0.417 52.436 52.037 -0.029 0.000 0.708 196 A CB 0.103 19.119 19.000 0.026 0.000 0.805 196 A HN 0.010 nan 8.150 nan 0.000 0.460 197 R N -0.003 120.465 120.500 -0.053 0.000 2.459 197 R HA 0.469 4.809 4.340 -0.000 0.000 0.281 197 R C 0.261 176.534 176.300 -0.045 0.000 1.050 197 R CA 0.116 56.193 56.100 -0.039 0.000 1.055 197 R CB -0.074 30.205 30.300 -0.036 0.000 1.045 197 R HN 0.217 nan 8.270 nan 0.000 0.495 198 A N 2.195 124.990 122.820 -0.041 0.000 2.547 198 A HA 0.041 4.361 4.320 -0.000 0.000 0.269 198 A C 1.508 179.052 177.584 -0.067 0.000 1.041 198 A CA 0.867 52.870 52.037 -0.056 0.000 0.855 198 A CB -0.363 18.611 19.000 -0.044 0.000 0.934 198 A HN 0.862 nan 8.150 nan 0.000 0.521 199 A N 3.207 125.961 122.820 -0.110 0.000 1.940 199 A HA 0.121 4.441 4.320 -0.000 0.000 0.219 199 A C 2.134 179.663 177.584 -0.093 0.000 1.176 199 A CA 1.988 53.954 52.037 -0.118 0.000 0.631 199 A CB -0.393 18.470 19.000 -0.227 0.000 0.814 199 A HN 1.833 nan 8.150 nan 0.000 0.446 200 A N -1.347 121.379 122.820 -0.157 0.000 2.275 200 A HA 0.220 4.540 4.320 -0.000 0.000 0.212 200 A C 1.520 179.110 177.584 0.009 0.000 1.201 200 A CA 0.560 52.571 52.037 -0.043 0.000 0.843 200 A CB -0.050 18.894 19.000 -0.093 0.000 0.873 200 A HN 0.366 nan 8.150 nan 0.000 0.492 201 E N -0.332 119.864 120.200 -0.007 0.000 2.447 201 E HA 0.179 4.529 4.350 -0.000 0.000 0.204 201 E C -0.127 176.480 176.600 0.012 0.000 0.977 201 E CA 0.416 56.818 56.400 0.002 0.000 0.950 201 E CB 0.567 30.259 29.700 -0.012 0.000 0.975 201 E HN 0.422 nan 8.360 nan 0.000 0.496 202 S N -0.241 115.469 115.700 0.017 0.000 2.685 202 S HA 0.530 5.000 4.470 -0.000 0.000 0.282 202 S C -0.220 174.398 174.600 0.031 0.000 1.159 202 S CA -0.687 57.524 58.200 0.018 0.000 0.833 202 S CB 1.717 64.920 63.200 0.005 0.000 1.151 202 S HN -0.022 nan 8.310 nan 0.000 0.485 203 I N 1.863 122.446 120.570 0.023 0.000 2.325 203 I HA 0.377 4.547 4.170 -0.000 0.000 0.291 203 I C -0.972 175.153 176.117 0.014 0.000 1.019 203 I CA -0.095 61.219 61.300 0.024 0.000 1.302 203 I CB 0.458 38.469 38.000 0.018 0.000 1.401 203 I HN 0.373 nan 8.210 nan 0.000 0.485 204 I N 8.823 129.402 120.570 0.015 0.000 2.420 204 I HA 0.318 4.488 4.170 -0.000 0.000 0.282 204 I C -2.417 173.694 176.117 -0.009 0.000 1.019 204 I CA -2.038 59.260 61.300 -0.004 0.000 1.130 204 I CB 1.472 39.464 38.000 -0.014 0.000 1.262 204 I HN 0.224 nan 8.210 nan 0.000 0.454 205 P HA 0.163 nan 4.420 nan 0.000 0.271 205 P C -0.367 176.917 177.300 -0.027 0.000 1.216 205 P CA 0.104 63.196 63.100 -0.013 0.000 0.771 205 P CB 0.985 32.678 31.700 -0.011 0.000 0.864 206 T N 0.558 115.096 114.554 -0.027 0.000 2.840 206 T HA 0.491 4.841 4.350 -0.000 0.000 0.317 206 T C -0.595 174.087 174.700 -0.030 0.000 1.401 206 T CA -0.503 61.573 62.100 -0.040 0.000 1.028 206 T CB 0.648 69.477 68.868 -0.064 0.000 1.317 206 T HN 0.400 nan 8.240 nan 0.000 0.495 207 T N 0.502 115.039 114.554 -0.028 0.000 2.788 207 T HA 0.626 4.976 4.350 -0.000 0.000 0.287 207 T C 0.096 174.782 174.700 -0.024 0.000 1.007 207 T CA -0.454 61.634 62.100 -0.020 0.000 1.005 207 T CB 1.244 70.103 68.868 -0.014 0.000 1.012 207 T HN 0.759 nan 8.240 nan 0.000 0.530 208 T N -0.898 113.645 114.554 -0.018 0.000 3.097 208 T HA 0.553 4.903 4.350 -0.000 0.000 0.332 208 T C 0.749 175.439 174.700 -0.016 0.000 1.269 208 T CA -0.136 61.953 62.100 -0.018 0.000 1.076 208 T CB 1.047 69.909 68.868 -0.010 0.000 1.209 208 T HN 0.944 nan 8.240 nan 0.000 0.474 209 G N 1.537 110.327 108.800 -0.017 0.000 3.189 209 G HA2 0.421 4.381 3.960 -0.000 0.000 0.225 209 G HA3 0.421 4.381 3.960 -0.000 0.000 0.225 209 G C 1.497 176.383 174.900 -0.025 0.000 1.159 209 G CA 0.650 45.739 45.100 -0.018 0.000 0.763 209 G HN 0.977 nan 8.290 nan 0.000 0.549 210 A N 1.504 124.308 122.820 -0.026 0.000 1.873 210 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 210 A C 2.803 180.353 177.584 -0.057 0.000 1.193 210 A CA 2.402 54.415 52.037 -0.040 0.000 0.629 210 A CB -0.854 18.125 19.000 -0.037 0.000 0.826 210 A HN 0.764 nan 8.150 nan 0.000 0.447 211 A N -0.247 122.542 122.820 -0.051 0.000 1.865 211 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 211 A C 2.128 179.676 177.584 -0.061 0.000 1.191 211 A CA 2.021 54.021 52.037 -0.062 0.000 0.623 211 A CB -0.531 18.441 19.000 -0.046 0.000 0.826 211 A HN 0.577 nan 8.150 nan 0.000 0.444 212 K N -0.423 119.949 120.400 -0.046 0.000 2.148 212 K HA 0.041 4.361 4.320 -0.000 0.000 0.204 212 K C 2.199 178.773 176.600 -0.044 0.000 1.050 212 K CA 0.896 57.158 56.287 -0.042 0.000 0.942 212 K CB -0.288 32.194 32.500 -0.030 0.000 0.724 212 K HN 0.445 nan 8.250 nan 0.000 0.446 213 A N 1.239 124.034 122.820 -0.042 0.000 2.019 213 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 213 A C 2.293 179.846 177.584 -0.053 0.000 1.164 213 A CA 1.105 53.119 52.037 -0.039 0.000 0.644 213 A CB -0.593 18.388 19.000 -0.031 0.000 0.805 213 A HN 0.063 nan 8.150 nan 0.000 0.449 214 V N -0.092 119.779 119.914 -0.072 0.000 2.453 214 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 214 V C 2.954 178.999 176.094 -0.081 0.000 1.068 214 V CA 1.824 64.070 62.300 -0.091 0.000 1.070 214 V CB -1.169 30.580 31.823 -0.124 0.000 0.664 214 V HN 0.627 nan 8.190 nan 0.000 0.461 215 A N -0.389 122.388 122.820 -0.071 0.000 2.019 215 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 215 A C 2.155 179.710 177.584 -0.048 0.000 1.164 215 A CA 1.480 53.479 52.037 -0.063 0.000 0.644 215 A CB -0.423 18.544 19.000 -0.054 0.000 0.805 215 A HN 0.553 nan 8.150 nan 0.000 0.449 216 L N -0.388 120.809 121.223 -0.043 0.000 2.217 216 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 216 L C 2.294 179.142 176.870 -0.036 0.000 1.107 216 L CA 1.338 56.157 54.840 -0.035 0.000 0.783 216 L CB -0.305 41.736 42.059 -0.030 0.000 0.919 216 L HN 0.451 nan 8.230 nan 0.000 0.442 217 V N -4.320 115.567 119.914 -0.044 0.000 3.565 217 V HA 0.188 4.308 4.120 -0.000 0.000 0.260 217 V C 0.884 176.952 176.094 -0.042 0.000 1.231 217 V CA 0.044 62.318 62.300 -0.043 0.000 1.100 217 V CB 0.249 32.042 31.823 -0.051 0.000 0.807 217 V HN 0.200 nan 8.190 nan 0.000 0.454 218 L N 0.991 122.183 121.223 -0.052 0.000 2.480 218 L HA 0.438 4.778 4.340 -0.000 0.000 0.253 218 L C -1.952 174.882 176.870 -0.060 0.000 1.324 218 L CA -1.342 53.467 54.840 -0.052 0.000 0.916 218 L CB 1.821 43.835 42.059 -0.075 0.000 1.160 218 L HN 0.017 nan 8.230 nan 0.000 0.503 219 P HA -0.229 nan 4.420 nan 0.000 0.218 219 P C 1.046 178.320 177.300 -0.043 0.000 1.152 219 P CA 1.438 64.518 63.100 -0.033 0.000 0.857 219 P CB 0.303 31.994 31.700 -0.014 0.000 0.787 220 E N -0.914 119.262 120.200 -0.040 0.000 2.333 220 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 220 E C 1.430 177.931 176.600 -0.165 0.000 1.007 220 E CA 0.630 57.002 56.400 -0.046 0.000 0.845 220 E CB -0.408 29.328 29.700 0.060 0.000 0.766 220 E HN 0.358 nan 8.360 nan 0.000 0.507 221 L N 1.051 122.155 121.223 -0.199 0.000 2.611 221 L HA 0.074 4.414 4.340 -0.000 0.000 0.229 221 L C 0.779 177.572 176.870 -0.128 0.000 1.137 221 L CA -0.283 54.422 54.840 -0.225 0.000 0.901 221 L CB -0.075 41.844 42.059 -0.234 0.000 1.098 221 L HN -0.091 nan 8.230 nan 0.000 0.456 222 K N 1.494 121.841 120.400 -0.089 0.000 2.491 222 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 222 K C 1.180 177.749 176.600 -0.051 0.000 1.026 222 K CA 1.025 57.277 56.287 -0.059 0.000 1.070 222 K CB 0.168 32.644 32.500 -0.040 0.000 0.887 222 K HN 0.226 nan 8.250 nan 0.000 0.481 223 G N 3.863 112.638 108.800 -0.043 0.000 2.175 223 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 223 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 223 G C 0.595 175.473 174.900 -0.037 0.000 0.979 223 G CA 0.890 45.970 45.100 -0.034 0.000 0.663 223 G HN 0.681 nan 8.290 nan 0.000 0.533 224 K N -0.904 119.464 120.400 -0.053 0.000 2.353 224 K HA 0.446 4.766 4.320 -0.000 0.000 0.195 224 K C 0.730 177.300 176.600 -0.050 0.000 1.031 224 K CA 0.156 56.412 56.287 -0.052 0.000 1.079 224 K CB 0.569 33.023 32.500 -0.076 0.000 0.857 224 K HN 0.378 nan 8.250 nan 0.000 0.535 225 L N 0.644 121.834 121.223 -0.055 0.000 2.370 225 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 225 L C -0.680 176.166 176.870 -0.040 0.000 1.002 225 L CA -1.054 53.755 54.840 -0.051 0.000 0.818 225 L CB 1.789 43.804 42.059 -0.074 0.000 1.325 225 L HN -0.060 nan 8.230 nan 0.000 0.418 226 N N -0.069 118.612 118.700 -0.032 0.000 2.823 226 N HA 0.826 5.566 4.740 -0.000 0.000 0.251 226 N C -1.122 174.376 175.510 -0.020 0.000 1.392 226 N CA 0.023 53.059 53.050 -0.025 0.000 0.864 226 N CB 2.838 41.315 38.487 -0.018 0.000 1.481 226 N HN 0.814 nan 8.380 nan 0.000 0.508 227 G N -0.354 108.437 108.800 -0.016 0.000 2.428 227 G HA2 0.566 4.525 3.960 -0.000 0.000 0.304 227 G HA3 0.566 4.525 3.960 -0.000 0.000 0.304 227 G C -1.407 173.490 174.900 -0.006 0.000 1.303 227 G CA -0.263 44.832 45.100 -0.009 0.000 0.825 227 G HN 0.709 nan 8.290 nan 0.000 0.484 228 M N -1.622 117.978 119.600 0.001 0.000 3.079 228 M HA 0.921 5.401 4.480 -0.000 0.000 0.277 228 M C -0.959 175.349 176.300 0.013 0.000 1.317 228 M CA -1.028 54.273 55.300 0.001 0.000 0.793 228 M CB 1.688 34.288 32.600 -0.001 0.000 1.690 228 M HN 1.719 nan 8.290 nan 0.000 0.451 229 A N 0.890 123.715 122.820 0.009 0.000 2.469 229 A HA 0.932 5.252 4.320 -0.000 0.000 0.299 229 A C -1.388 176.207 177.584 0.018 0.000 1.098 229 A CA -0.875 51.177 52.037 0.025 0.000 0.737 229 A CB 2.268 21.271 19.000 0.005 0.000 1.312 229 A HN 0.919 nan 8.150 nan 0.000 0.414 230 M N 2.395 122.018 119.600 0.039 0.000 2.060 230 M HA 0.308 4.788 4.480 -0.000 0.000 0.275 230 M C -0.774 175.559 176.300 0.055 0.000 0.919 230 M CA -0.604 54.715 55.300 0.031 0.000 0.970 230 M CB 1.524 34.139 32.600 0.024 0.000 1.670 230 M HN 0.610 nan 8.290 nan 0.000 0.440 231 R N 2.238 122.765 120.500 0.045 0.000 2.389 231 R HA 0.553 4.893 4.340 -0.000 0.000 0.295 231 R C -0.422 175.929 176.300 0.085 0.000 1.075 231 R CA -0.210 55.937 56.100 0.077 0.000 1.005 231 R CB 0.592 30.925 30.300 0.055 0.000 0.987 231 R HN 0.588 nan 8.270 nan 0.000 0.452 232 V N 0.388 120.364 119.914 0.103 0.000 3.074 232 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 232 V C -2.399 173.787 176.094 0.154 0.000 1.117 232 V CA -2.736 59.622 62.300 0.097 0.000 1.014 232 V CB 2.360 34.216 31.823 0.055 0.000 1.057 232 V HN 0.438 nan 8.190 nan 0.000 0.438 233 P HA 0.158 nan 4.420 nan 0.000 0.251 233 P C -0.154 177.234 177.300 0.147 0.000 1.624 233 P CA 0.665 63.923 63.100 0.264 0.000 0.907 233 P CB -0.923 30.875 31.700 0.164 0.000 1.867 234 T N -3.551 110.940 114.554 -0.105 0.000 2.876 234 T HA 0.430 4.780 4.350 -0.000 0.000 0.289 234 T C -2.232 171.977 174.700 -0.819 0.000 1.014 234 T CA -2.443 59.494 62.100 -0.272 0.000 0.986 234 T CB 2.519 71.291 68.868 -0.160 0.000 1.021 234 T HN -0.179 nan 8.240 nan 0.000 0.458 235 P HA 0.082 nan 4.420 nan 0.000 0.224 235 P C 0.061 177.113 177.300 -0.413 0.000 1.157 235 P CA 0.695 63.402 63.100 -0.654 0.000 0.799 235 P CB 0.125 31.697 31.700 -0.215 0.000 0.809 236 N N -1.832 116.688 118.700 -0.300 0.000 2.745 236 N HA 0.365 5.105 4.740 -0.000 0.000 0.256 236 N C -1.977 173.423 175.510 -0.183 0.000 1.268 236 N CA -0.422 52.503 53.050 -0.207 0.000 0.887 236 N CB 1.334 39.728 38.487 -0.155 0.000 1.575 236 N HN -0.268 nan 8.380 nan 0.000 0.496 237 V N 0.385 120.174 119.914 -0.207 0.000 3.231 237 V HA -0.056 4.064 4.120 -0.000 0.000 0.466 237 V C -0.717 175.178 176.094 -0.332 0.000 0.682 237 V CA 0.097 62.269 62.300 -0.213 0.000 2.006 237 V CB -1.267 30.515 31.823 -0.069 0.000 2.469 237 V HN 0.826 nan 8.190 nan 0.000 0.497 238 S N 2.207 117.543 115.700 -0.606 0.000 2.811 238 S HA 0.952 5.422 4.470 -0.000 0.000 0.311 238 S C -0.589 173.724 174.600 -0.478 0.000 1.152 238 S CA -0.328 57.459 58.200 -0.689 0.000 0.864 238 S CB 2.542 64.994 63.200 -1.247 0.000 1.226 238 S HN 1.790 nan 8.310 nan 0.000 0.541 239 V N 1.289 121.061 119.914 -0.237 0.000 2.817 239 V HA 0.537 4.657 4.120 -0.000 0.000 0.303 239 V C -1.489 174.624 176.094 0.032 0.000 1.151 239 V CA -0.465 61.735 62.300 -0.167 0.000 0.929 239 V CB 1.782 33.171 31.823 -0.723 0.000 1.030 239 V HN 0.687 nan 8.190 nan 0.000 0.427 240 V N 5.058 125.040 119.914 0.114 0.000 2.509 240 V HA 0.501 4.621 4.120 -0.000 0.000 0.284 240 V C -0.400 175.699 176.094 0.008 0.000 1.047 240 V CA -0.188 62.176 62.300 0.106 0.000 0.952 240 V CB 1.797 33.717 31.823 0.161 0.000 0.988 240 V HN 0.963 nan 8.190 nan 0.000 0.469 241 D N 4.317 124.728 120.400 0.018 0.000 2.454 241 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 241 D C -1.062 175.265 176.300 0.046 0.000 1.129 241 D CA -0.367 53.625 54.000 -0.013 0.000 0.877 241 D CB 1.360 42.131 40.800 -0.047 0.000 1.082 241 D HN 0.329 nan 8.370 nan 0.000 0.537 242 L N 4.368 125.653 121.223 0.103 0.000 2.296 242 L HA 0.622 4.962 4.340 -0.000 0.000 0.286 242 L C -1.444 175.477 176.870 0.084 0.000 1.023 242 L CA -0.613 54.303 54.840 0.128 0.000 0.812 242 L CB 1.738 43.961 42.059 0.273 0.000 1.223 242 L HN 0.200 nan 8.230 nan 0.000 0.421 243 V N 5.145 125.090 119.914 0.052 0.000 2.409 243 V HA 0.914 5.034 4.120 -0.000 0.000 0.291 243 V C -0.083 176.034 176.094 0.037 0.000 1.020 243 V CA -0.152 62.169 62.300 0.034 0.000 0.848 243 V CB 1.099 32.931 31.823 0.014 0.000 0.990 243 V HN 0.999 nan 8.190 nan 0.000 0.430 244 A N 3.798 126.644 122.820 0.044 0.000 2.475 244 A HA 0.828 5.148 4.320 -0.000 0.000 0.301 244 A C -0.772 176.835 177.584 0.038 0.000 1.059 244 A CA -0.671 51.393 52.037 0.045 0.000 0.710 244 A CB 1.670 20.711 19.000 0.069 0.000 1.288 244 A HN 0.604 nan 8.150 nan 0.000 0.408 245 E N 1.078 121.299 120.200 0.035 0.000 2.229 245 E HA 0.433 4.783 4.350 -0.000 0.000 0.283 245 E C -1.000 175.633 176.600 0.054 0.000 1.030 245 E CA -0.284 56.135 56.400 0.032 0.000 0.836 245 E CB 1.245 30.960 29.700 0.025 0.000 1.068 245 E HN 0.424 nan 8.360 nan 0.000 0.401 246 L N 2.439 123.693 121.223 0.051 0.000 2.358 246 L HA 0.230 4.570 4.340 -0.000 0.000 0.268 246 L C 1.579 178.493 176.870 0.073 0.000 1.032 246 L CA 0.015 54.906 54.840 0.085 0.000 0.805 246 L CB 0.725 42.830 42.059 0.076 0.000 1.253 246 L HN 0.546 nan 8.230 nan 0.000 0.452 247 E N 0.015 120.273 120.200 0.097 0.000 2.170 247 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 247 E C -0.168 176.470 176.600 0.064 0.000 0.981 247 E CA 0.748 57.191 56.400 0.072 0.000 0.830 247 E CB 0.328 30.070 29.700 0.069 0.000 0.775 247 E HN 0.399 nan 8.360 nan 0.000 0.470 248 K N 1.060 121.514 120.400 0.090 0.000 2.123 248 K HA 0.247 4.566 4.320 -0.000 0.000 0.248 248 K C -0.446 176.166 176.600 0.021 0.000 0.969 248 K CA -0.431 55.901 56.287 0.076 0.000 0.882 248 K CB 1.688 34.279 32.500 0.151 0.000 1.080 248 K HN -0.104 nan 8.250 nan 0.000 0.441 249 E N 1.731 121.932 120.200 0.000 0.000 2.249 249 E HA 0.255 4.605 4.350 -0.000 0.000 0.280 249 E C -0.845 175.708 176.600 -0.079 0.000 1.016 249 E CA -0.700 55.678 56.400 -0.036 0.000 0.830 249 E CB 1.025 30.713 29.700 -0.020 0.000 1.081 249 E HN 0.391 nan 8.360 nan 0.000 0.395 250 V N 0.590 120.417 119.914 -0.144 0.000 3.156 250 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 250 V C -0.324 175.675 176.094 -0.158 0.000 1.234 250 V CA -0.422 61.748 62.300 -0.218 0.000 1.065 250 V CB 1.508 33.018 31.823 -0.521 0.000 1.088 250 V HN 0.794 nan 8.190 nan 0.000 0.451 251 T N -2.430 112.033 114.554 -0.152 0.000 2.930 251 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 251 T C 0.753 175.395 174.700 -0.098 0.000 1.052 251 T CA -0.012 62.032 62.100 -0.093 0.000 1.017 251 T CB 1.508 70.346 68.868 -0.051 0.000 1.137 251 T HN 0.748 nan 8.240 nan 0.000 0.511 252 V N 1.273 121.152 119.914 -0.059 0.000 2.332 252 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 252 V C 2.644 178.733 176.094 -0.008 0.000 1.055 252 V CA 2.089 64.367 62.300 -0.037 0.000 1.038 252 V CB -1.042 30.770 31.823 -0.018 0.000 0.651 252 V HN 0.901 nan 8.190 nan 0.000 0.450 253 E N 0.007 120.206 120.200 -0.000 0.000 2.110 253 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 253 E C 2.191 178.808 176.600 0.028 0.000 0.988 253 E CA 1.408 57.822 56.400 0.023 0.000 0.804 253 E CB -0.268 29.443 29.700 0.017 0.000 0.745 253 E HN 0.738 nan 8.360 nan 0.000 0.458 254 E N 0.306 120.510 120.200 0.007 0.000 2.047 254 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 254 E C 1.929 178.591 176.600 0.103 0.000 0.987 254 E CA 1.160 57.585 56.400 0.042 0.000 0.799 254 E CB 0.132 29.829 29.700 -0.005 0.000 0.752 254 E HN 0.092 nan 8.360 nan 0.000 0.449 255 V N 1.610 121.517 119.914 -0.012 0.000 2.261 255 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 255 V C 2.034 178.224 176.094 0.160 0.000 1.047 255 V CA 2.295 64.635 62.300 0.067 0.000 1.015 255 V CB -0.804 30.980 31.823 -0.064 0.000 0.642 255 V HN 0.354 nan 8.190 nan 0.000 0.446 256 N N -0.041 118.731 118.700 0.120 0.000 2.104 256 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 256 N C 1.930 177.466 175.510 0.044 0.000 1.024 256 N CA 1.199 54.363 53.050 0.190 0.000 0.853 256 N CB -0.272 38.359 38.487 0.239 0.000 1.008 256 N HN 0.493 nan 8.380 nan 0.000 0.424 257 A N 1.157 123.989 122.820 0.020 0.000 1.902 257 A HA -0.060 4.259 4.320 -0.000 0.000 0.217 257 A C 2.304 179.857 177.584 -0.053 0.000 1.181 257 A CA 1.754 53.758 52.037 -0.055 0.000 0.623 257 A CB -0.828 18.172 19.000 0.000 0.000 0.818 257 A HN 0.368 nan 8.150 nan 0.000 0.443 258 A N -0.420 122.435 122.820 0.058 0.000 1.933 258 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 258 A C 2.145 179.738 177.584 0.014 0.000 1.175 258 A CA 1.423 53.490 52.037 0.050 0.000 0.628 258 A CB -0.540 18.543 19.000 0.140 0.000 0.814 258 A HN 0.476 nan 8.150 nan 0.000 0.444 259 L N -0.878 120.372 121.223 0.045 0.000 2.093 259 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 259 L C 2.596 179.430 176.870 -0.060 0.000 1.085 259 L CA 1.756 56.633 54.840 0.063 0.000 0.755 259 L CB -0.349 41.817 42.059 0.178 0.000 0.904 259 L HN 0.430 nan 8.230 nan 0.000 0.435 260 K N 0.400 120.589 120.400 -0.352 0.000 2.103 260 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 260 K C 2.160 178.631 176.600 -0.215 0.000 1.052 260 K CA 1.053 57.022 56.287 -0.530 0.000 0.945 260 K CB -0.002 31.904 32.500 -0.989 0.000 0.722 260 K HN 0.241 nan 8.250 nan 0.000 0.443 261 A N 1.055 123.785 122.820 -0.151 0.000 1.902 261 A HA -0.107 4.212 4.320 -0.000 0.000 0.217 261 A C 2.278 179.832 177.584 -0.049 0.000 1.181 261 A CA 1.850 53.837 52.037 -0.083 0.000 0.623 261 A CB -0.681 18.281 19.000 -0.064 0.000 0.818 261 A HN 0.456 nan 8.150 nan 0.000 0.443 262 A N -0.379 122.421 122.820 -0.033 0.000 1.929 262 A HA 0.279 4.599 4.320 -0.000 0.000 0.216 262 A C 2.439 180.031 177.584 0.012 0.000 1.176 262 A CA 1.696 53.731 52.037 -0.004 0.000 0.628 262 A CB -0.838 18.172 19.000 0.017 0.000 0.816 262 A HN 0.998 nan 8.150 nan 0.000 0.444 263 A N -0.480 122.352 122.820 0.019 0.000 1.969 263 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 263 A C 1.811 179.413 177.584 0.029 0.000 1.169 263 A CA 1.494 53.560 52.037 0.049 0.000 0.635 263 A CB -0.240 18.819 19.000 0.098 0.000 0.810 263 A HN 0.417 nan 8.150 nan 0.000 0.445 264 E N -0.719 119.481 120.200 0.001 0.000 2.442 264 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 264 E C 1.386 177.985 176.600 -0.002 0.000 1.030 264 E CA 0.775 57.175 56.400 -0.001 0.000 0.869 264 E CB 0.306 29.995 29.700 -0.019 0.000 0.857 264 E HN 0.565 nan 8.360 nan 0.000 0.505 265 G N 0.723 109.521 108.800 -0.004 0.000 2.665 265 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.204 265 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.204 265 G C 1.059 175.959 174.900 0.000 0.000 1.883 265 G CA 0.237 45.335 45.100 -0.004 0.000 0.734 265 G HN 0.149 nan 8.290 nan 0.000 0.811 266 E N -0.208 119.990 120.200 -0.004 0.000 2.136 266 E HA -0.176 4.174 4.350 -0.000 0.000 0.208 266 E C 1.432 178.034 176.600 0.003 0.000 1.035 266 E CA 1.343 57.741 56.400 -0.003 0.000 0.838 266 E CB -0.239 29.456 29.700 -0.008 0.000 0.748 266 E HN 0.312 nan 8.360 nan 0.000 0.459 267 L N 0.589 121.819 121.223 0.012 0.000 3.017 267 L HA 0.231 4.571 4.340 -0.000 0.000 0.255 267 L C 0.267 177.153 176.870 0.027 0.000 1.247 267 L CA -0.450 54.401 54.840 0.019 0.000 1.038 267 L CB 0.383 42.462 42.059 0.033 0.000 1.380 267 L HN -0.061 nan 8.230 nan 0.000 0.548 268 K N 0.871 121.284 120.400 0.022 0.000 2.484 268 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 268 K C 1.278 177.893 176.600 0.025 0.000 1.013 268 K CA 1.220 57.523 56.287 0.026 0.000 1.029 268 K CB 0.342 32.853 32.500 0.019 0.000 0.902 268 K HN 0.302 nan 8.250 nan 0.000 0.481 269 G N 3.638 112.457 108.800 0.031 0.000 2.241 269 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 269 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 269 G C 0.564 175.480 174.900 0.027 0.000 0.998 269 G CA 0.203 45.318 45.100 0.025 0.000 0.621 269 G HN 0.538 nan 8.290 nan 0.000 0.519 270 I N -0.532 120.057 120.570 0.032 0.000 3.136 270 I HA 0.437 4.607 4.170 -0.000 0.000 0.262 270 I C 0.896 177.051 176.117 0.062 0.000 1.132 270 I CA 0.409 61.730 61.300 0.034 0.000 1.450 270 I CB -0.448 37.562 38.000 0.017 0.000 1.315 270 I HN 0.249 nan 8.210 nan 0.000 0.460 271 L N 1.359 122.626 121.223 0.074 0.000 2.313 271 L HA 0.760 5.099 4.340 -0.000 0.000 0.283 271 L C -0.238 176.700 176.870 0.114 0.000 1.013 271 L CA -0.222 54.682 54.840 0.106 0.000 0.816 271 L CB 1.260 43.390 42.059 0.119 0.000 1.236 271 L HN 0.128 nan 8.230 nan 0.000 0.419 272 A N 4.186 127.087 122.820 0.136 0.000 2.346 272 A HA 0.705 5.025 4.320 -0.000 0.000 0.313 272 A C -1.908 175.806 177.584 0.216 0.000 1.140 272 A CA -0.464 51.668 52.037 0.158 0.000 0.826 272 A CB 1.036 20.126 19.000 0.149 0.000 1.332 272 A HN 0.738 nan 8.150 nan 0.000 0.457 273 Y N 0.407 120.750 120.300 0.072 0.000 2.373 273 Y HA 0.592 5.142 4.550 -0.000 0.000 0.336 273 Y C -0.248 175.701 175.900 0.082 0.000 0.979 273 Y CA -0.267 57.871 58.100 0.063 0.000 1.080 273 Y CB 1.947 40.434 38.460 0.043 0.000 1.190 273 Y HN 0.722 nan 8.280 nan 0.000 0.446 274 S N 4.294 119.800 115.700 -0.323 0.000 2.557 274 S HA 0.394 4.864 4.470 -0.000 0.000 0.291 274 S C -0.500 173.910 174.600 -0.317 0.000 1.116 274 S CA -0.573 57.519 58.200 -0.181 0.000 0.992 274 S CB 1.262 64.495 63.200 0.054 0.000 1.028 274 S HN 0.892 nan 8.310 nan 0.000 0.484 275 E N 1.925 122.023 120.200 -0.170 0.000 2.499 275 E HA 0.166 4.516 4.350 -0.000 0.000 0.199 275 E C -0.403 176.175 176.600 -0.036 0.000 1.016 275 E CA -0.111 56.222 56.400 -0.112 0.000 0.933 275 E CB 0.491 30.178 29.700 -0.021 0.000 1.050 275 E HN 0.573 nan 8.360 nan 0.000 0.462 276 E N 2.046 122.232 120.200 -0.023 0.000 2.266 276 E HA 0.148 4.498 4.350 -0.000 0.000 0.277 276 E C -2.202 174.408 176.600 0.017 0.000 1.018 276 E CA -2.122 54.271 56.400 -0.012 0.000 0.840 276 E CB 1.253 30.930 29.700 -0.039 0.000 1.082 276 E HN -0.007 nan 8.360 nan 0.000 0.395 277 P HA 0.198 nan 4.420 nan 0.000 0.231 277 P C -0.312 177.004 177.300 0.027 0.000 1.811 277 P CA 0.091 63.214 63.100 0.039 0.000 1.051 277 P CB -0.014 31.700 31.700 0.023 0.000 1.951 278 L N 1.877 123.122 121.223 0.038 0.000 2.440 278 L HA 0.644 4.984 4.340 -0.000 0.000 0.262 278 L C 0.975 177.823 176.870 -0.036 0.000 1.072 278 L CA -1.210 53.593 54.840 -0.062 0.000 0.798 278 L CB 1.252 43.187 42.059 -0.206 0.000 1.307 278 L HN 0.045 nan 8.230 nan 0.000 0.475 279 V N -3.391 116.406 119.914 -0.195 0.000 3.141 279 V HA 0.382 4.502 4.120 -0.000 0.000 0.312 279 V C 0.839 176.644 176.094 -0.481 0.000 1.157 279 V CA -0.052 62.136 62.300 -0.187 0.000 1.041 279 V CB 1.405 33.199 31.823 -0.048 0.000 1.071 279 V HN 0.902 nan 8.190 nan 0.000 0.441 280 S N 0.811 116.285 115.700 -0.376 0.000 2.381 280 S HA -0.265 4.205 4.470 -0.000 0.000 0.230 280 S C 1.812 176.296 174.600 -0.193 0.000 1.052 280 S CA 1.897 59.925 58.200 -0.287 0.000 1.068 280 S CB -0.794 62.445 63.200 0.065 0.000 0.918 280 S HN 0.827 nan 8.310 nan 0.000 0.448 281 R N 1.699 122.110 120.500 -0.148 0.000 2.117 281 R HA -0.085 4.255 4.340 -0.000 0.000 0.243 281 R C 1.786 177.981 176.300 -0.176 0.000 1.143 281 R CA 1.626 57.648 56.100 -0.130 0.000 0.968 281 R CB -1.330 28.907 30.300 -0.105 0.000 0.863 281 R HN 0.580 nan 8.270 nan 0.000 0.444 282 D N -0.522 119.716 120.400 -0.269 0.000 2.265 282 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 282 D C 1.127 177.112 176.300 -0.526 0.000 0.977 282 D CA 1.109 54.870 54.000 -0.399 0.000 0.871 282 D CB -0.112 40.378 40.800 -0.517 0.000 0.925 282 D HN 0.338 nan 8.370 nan 0.000 0.485 283 Y N -0.138 119.972 120.300 -0.316 0.000 2.457 283 Y HA 0.118 4.668 4.550 -0.000 0.000 0.263 283 Y C 0.607 176.436 175.900 -0.117 0.000 1.164 283 Y CA -0.656 57.304 58.100 -0.233 0.000 1.274 283 Y CB -0.091 38.193 38.460 -0.294 0.000 1.097 283 Y HN -0.221 nan 8.280 nan 0.000 0.523 284 N N 0.864 119.558 118.700 -0.008 0.000 2.438 284 N HA 0.272 5.012 4.740 -0.000 0.000 0.267 284 N C 0.989 176.541 175.510 0.070 0.000 1.222 284 N CA 1.534 54.610 53.050 0.044 0.000 0.930 284 N CB 0.410 38.894 38.487 -0.004 0.000 1.083 284 N HN 0.503 nan 8.380 nan 0.000 0.476 285 G N 1.467 110.339 108.800 0.120 0.000 2.213 285 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.226 285 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.226 285 G C 0.194 175.082 174.900 -0.020 0.000 0.992 285 G CA 0.155 45.279 45.100 0.041 0.000 0.632 285 G HN 0.833 nan 8.290 nan 0.000 0.511 286 S N 1.148 116.861 115.700 0.020 0.000 2.544 286 S HA 0.408 4.878 4.470 -0.000 0.000 0.290 286 S C 1.828 176.403 174.600 -0.042 0.000 1.276 286 S CA 1.433 59.647 58.200 0.024 0.000 1.075 286 S CB 0.812 64.113 63.200 0.169 0.000 0.849 286 S HN 1.277 nan 8.310 nan 0.000 0.494 287 T N 2.085 116.552 114.554 -0.146 0.000 3.081 287 T HA 0.161 4.511 4.350 -0.000 0.000 0.250 287 T C 0.814 175.436 174.700 -0.130 0.000 1.100 287 T CA 0.336 62.245 62.100 -0.320 0.000 1.038 287 T CB -0.644 67.825 68.868 -0.666 0.000 0.962 287 T HN 0.610 nan 8.240 nan 0.000 0.516 288 V N -0.215 119.689 119.914 -0.017 0.000 3.264 288 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 288 V C 1.276 177.419 176.094 0.082 0.000 1.086 288 V CA -0.339 61.984 62.300 0.037 0.000 1.090 288 V CB 0.900 32.766 31.823 0.072 0.000 1.112 288 V HN 0.203 nan 8.190 nan 0.000 0.472 289 S N 0.238 115.988 115.700 0.083 0.000 2.478 289 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 289 S C 0.799 175.469 174.600 0.118 0.000 1.008 289 S CA 0.914 59.173 58.200 0.099 0.000 0.928 289 S CB 0.006 63.238 63.200 0.054 0.000 0.781 289 S HN 1.072 nan 8.310 nan 0.000 0.518 290 S N 0.639 116.415 115.700 0.127 0.000 2.584 290 S HA 0.434 4.904 4.470 -0.000 0.000 0.280 290 S C -1.439 173.243 174.600 0.136 0.000 1.162 290 S CA -0.533 57.755 58.200 0.146 0.000 0.951 290 S CB 1.442 64.745 63.200 0.172 0.000 1.108 290 S HN 0.041 nan 8.310 nan 0.000 0.464 291 T N 5.616 120.239 114.554 0.114 0.000 2.815 291 T HA 0.429 4.779 4.350 -0.000 0.000 0.289 291 T C -0.121 174.602 174.700 0.038 0.000 1.000 291 T CA -0.543 61.623 62.100 0.111 0.000 0.958 291 T CB 0.436 69.411 68.868 0.179 0.000 0.944 291 T HN 0.567 nan 8.240 nan 0.000 0.442 292 I N 3.239 123.807 120.570 -0.004 0.000 2.598 292 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 292 I C 0.968 177.003 176.117 -0.137 0.000 1.140 292 I CA -0.028 61.194 61.300 -0.131 0.000 1.420 292 I CB 0.232 38.192 38.000 -0.067 0.000 1.387 292 I HN 0.708 nan 8.210 nan 0.000 0.553 293 D N 6.624 126.939 120.400 -0.141 0.000 2.522 293 D HA 0.247 4.887 4.640 -0.000 0.000 0.218 293 D C 1.051 177.263 176.300 -0.147 0.000 1.149 293 D CA -0.161 53.813 54.000 -0.044 0.000 0.981 293 D CB 1.033 41.820 40.800 -0.020 0.000 1.041 293 D HN 0.672 nan 8.370 nan 0.000 0.518 294 A N 4.011 126.667 122.820 -0.273 0.000 1.948 294 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 294 A C 2.214 179.738 177.584 -0.101 0.000 1.177 294 A CA 0.969 52.853 52.037 -0.255 0.000 0.636 294 A CB -0.354 18.331 19.000 -0.525 0.000 0.815 294 A HN 0.691 nan 8.150 nan 0.000 0.449 295 L N -0.506 120.673 121.223 -0.074 0.000 2.265 295 L HA -0.119 4.221 4.340 -0.000 0.000 0.215 295 L C 2.374 179.228 176.870 -0.027 0.000 1.117 295 L CA 1.194 56.017 54.840 -0.028 0.000 0.782 295 L CB -0.228 41.828 42.059 -0.004 0.000 0.914 295 L HN 0.306 nan 8.230 nan 0.000 0.441 296 S N -1.615 114.056 115.700 -0.048 0.000 2.501 296 S HA -0.001 4.469 4.470 -0.000 0.000 0.220 296 S C 0.922 175.484 174.600 -0.065 0.000 0.997 296 S CA 0.043 58.207 58.200 -0.060 0.000 0.919 296 S CB -0.030 63.112 63.200 -0.097 0.000 0.778 296 S HN 0.350 nan 8.310 nan 0.000 0.523 297 T N 2.985 117.501 114.554 -0.063 0.000 2.933 297 T HA 0.165 4.515 4.350 -0.000 0.000 0.306 297 T C -0.319 174.359 174.700 -0.037 0.000 1.045 297 T CA 0.838 62.908 62.100 -0.051 0.000 1.143 297 T CB 0.114 68.967 68.868 -0.024 0.000 1.003 297 T HN 0.267 nan 8.240 nan 0.000 0.540 298 M N 3.214 122.791 119.600 -0.039 0.000 2.421 298 M HA 0.579 5.059 4.480 -0.000 0.000 0.287 298 M C -2.030 174.247 176.300 -0.037 0.000 1.183 298 M CA -0.731 54.549 55.300 -0.034 0.000 0.916 298 M CB 1.897 34.478 32.600 -0.032 0.000 1.701 298 M HN 0.366 nan 8.290 nan 0.000 0.470 299 V N 4.314 124.205 119.914 -0.038 0.000 2.638 299 V HA 0.639 4.759 4.120 -0.000 0.000 0.306 299 V C -1.356 174.718 176.094 -0.034 0.000 1.052 299 V CA -0.716 61.557 62.300 -0.045 0.000 0.885 299 V CB 2.051 33.835 31.823 -0.064 0.000 0.999 299 V HN 0.760 nan 8.190 nan 0.000 0.424 300 I N 3.415 123.967 120.570 -0.030 0.000 2.466 300 I HA 0.643 4.813 4.170 -0.000 0.000 0.289 300 I C 0.162 176.266 176.117 -0.022 0.000 1.026 300 I CA 0.228 61.515 61.300 -0.023 0.000 1.078 300 I CB 1.436 39.426 38.000 -0.017 0.000 1.249 300 I HN 0.781 nan 8.210 nan 0.000 0.429 301 D N 5.407 125.795 120.400 -0.020 0.000 2.751 301 D HA -0.190 4.450 4.640 -0.000 0.000 0.233 301 D C 1.280 177.567 176.300 -0.022 0.000 1.149 301 D CA 1.746 55.736 54.000 -0.017 0.000 0.682 301 D CB -0.967 39.826 40.800 -0.012 0.000 1.068 301 D HN 1.316 nan 8.370 nan 0.000 0.429 302 G N -0.230 108.551 108.800 -0.031 0.000 2.587 302 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.246 302 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.246 302 G C 1.311 176.182 174.900 -0.049 0.000 1.058 302 G CA 1.127 46.202 45.100 -0.041 0.000 0.658 302 G HN 0.493 nan 8.290 nan 0.000 0.538 303 K N -0.503 119.878 120.400 -0.032 0.000 2.348 303 K HA 0.358 4.678 4.320 -0.000 0.000 0.194 303 K C 1.194 177.782 176.600 -0.021 0.000 1.052 303 K CA 0.257 56.529 56.287 -0.025 0.000 1.004 303 K CB 0.417 32.912 32.500 -0.007 0.000 0.873 303 K HN 0.565 nan 8.250 nan 0.000 0.523 304 M N 1.527 121.114 119.600 -0.022 0.000 2.205 304 M HA 0.266 4.746 4.480 -0.000 0.000 0.344 304 M C -1.226 175.059 176.300 -0.024 0.000 1.085 304 M CA -0.489 54.803 55.300 -0.014 0.000 1.001 304 M CB 1.631 34.226 32.600 -0.008 0.000 1.626 304 M HN -0.209 nan 8.290 nan 0.000 0.442 305 V N 5.046 124.951 119.914 -0.014 0.000 3.001 305 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 305 V C -1.499 174.597 176.094 0.002 0.000 1.099 305 V CA -0.675 61.613 62.300 -0.019 0.000 0.989 305 V CB 2.404 34.207 31.823 -0.033 0.000 1.040 305 V HN 0.950 nan 8.190 nan 0.000 0.434 306 K N 4.037 124.431 120.400 -0.011 0.000 2.376 306 K HA 0.761 5.081 4.320 -0.000 0.000 0.257 306 K C -2.097 174.483 176.600 -0.035 0.000 0.939 306 K CA -0.513 55.767 56.287 -0.011 0.000 0.809 306 K CB 2.001 34.485 32.500 -0.027 0.000 1.121 306 K HN 0.545 nan 8.250 nan 0.000 0.425 307 V N 4.274 124.167 119.914 -0.036 0.000 2.588 307 V HA 0.420 4.540 4.120 -0.000 0.000 0.304 307 V C -0.808 175.142 176.094 -0.240 0.000 1.042 307 V CA -0.898 61.308 62.300 -0.157 0.000 0.877 307 V CB 1.946 33.652 31.823 -0.195 0.000 0.996 307 V HN 0.554 nan 8.190 nan 0.000 0.425 308 V N 3.256 122.977 119.914 -0.320 0.000 2.448 308 V HA 0.691 4.811 4.120 -0.000 0.000 0.295 308 V C -0.108 175.708 176.094 -0.463 0.000 1.025 308 V CA -0.265 61.823 62.300 -0.353 0.000 0.859 308 V CB 1.872 33.495 31.823 -0.333 0.000 0.988 308 V HN 0.855 nan 8.190 nan 0.000 0.431 309 S N 3.873 119.319 115.700 -0.423 0.000 2.571 309 S HA 0.652 5.122 4.470 -0.000 0.000 0.284 309 S C -1.311 173.165 174.600 -0.208 0.000 1.128 309 S CA -0.582 57.427 58.200 -0.318 0.000 0.970 309 S CB 0.805 63.866 63.200 -0.231 0.000 1.039 309 S HN 0.546 nan 8.310 nan 0.000 0.485 310 W N 3.919 125.098 121.300 -0.200 0.000 2.303 310 W HA 0.601 5.261 4.660 -0.000 0.000 0.334 310 W C -0.309 176.195 176.519 -0.025 0.000 1.197 310 W CA -0.306 56.862 57.345 -0.294 0.000 1.262 310 W CB 0.632 29.465 29.460 -1.045 0.000 1.153 310 W HN 0.689 nan 8.180 nan 0.000 0.596 311 Y N -0.468 119.877 120.300 0.074 0.000 2.424 311 Y HA 0.211 4.761 4.550 -0.000 0.000 0.323 311 Y C -1.168 174.772 175.900 0.066 0.000 1.174 311 Y CA -1.582 56.555 58.100 0.062 0.000 1.060 311 Y CB 0.789 39.285 38.460 0.059 0.000 1.314 311 Y HN 0.307 nan 8.280 nan 0.000 0.439 312 D N 4.391 124.868 120.400 0.128 0.000 2.402 312 D HA 0.031 4.671 4.640 -0.000 0.000 0.235 312 D C 0.679 177.047 176.300 0.113 0.000 1.226 312 D CA -0.002 54.034 54.000 0.060 0.000 0.918 312 D CB 0.541 41.411 40.800 0.117 0.000 1.043 312 D HN 0.826 nan 8.370 nan 0.000 0.506 313 N N 3.292 121.979 118.700 -0.021 0.000 2.417 313 N HA -0.203 4.537 4.740 -0.000 0.000 0.187 313 N C 0.738 176.357 175.510 0.182 0.000 1.027 313 N CA 1.003 54.125 53.050 0.120 0.000 0.891 313 N CB 0.148 38.604 38.487 -0.050 0.000 0.956 313 N HN 0.582 nan 8.380 nan 0.000 0.442 314 E N 0.226 120.527 120.200 0.167 0.000 2.065 314 E HA 0.026 4.375 4.350 -0.000 0.000 0.191 314 E C 1.674 178.391 176.600 0.195 0.000 0.960 314 E CA 1.013 57.534 56.400 0.203 0.000 0.824 314 E CB -0.035 29.824 29.700 0.265 0.000 0.793 314 E HN 0.293 nan 8.360 nan 0.000 0.459 315 T N 0.667 115.301 114.554 0.133 0.000 2.701 315 T HA -0.096 4.254 4.350 -0.000 0.000 0.263 315 T C 1.941 176.751 174.700 0.183 0.000 1.040 315 T CA 1.243 63.401 62.100 0.096 0.000 1.147 315 T CB -0.654 68.193 68.868 -0.035 0.000 0.865 315 T HN 0.312 nan 8.240 nan 0.000 0.426 316 G N 0.087 108.978 108.800 0.152 0.000 2.446 316 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 316 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 316 G C 1.417 176.433 174.900 0.194 0.000 1.168 316 G CA 0.815 46.002 45.100 0.146 0.000 0.771 316 G HN 0.516 nan 8.290 nan 0.000 0.551 317 Y N 1.955 122.336 120.300 0.135 0.000 2.181 317 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 317 Y C 3.142 179.100 175.900 0.096 0.000 1.146 317 Y CA 1.838 60.005 58.100 0.111 0.000 1.164 317 Y CB -0.169 38.364 38.460 0.122 0.000 0.982 317 Y HN 0.228 nan 8.280 nan 0.000 0.515 318 S N -0.750 115.057 115.700 0.178 0.000 2.382 318 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 318 S C 1.787 176.360 174.600 -0.044 0.000 1.027 318 S CA 1.299 59.537 58.200 0.063 0.000 0.991 318 S CB -0.523 62.738 63.200 0.101 0.000 0.823 318 S HN 0.623 nan 8.310 nan 0.000 0.469 319 H N 0.748 119.784 119.070 -0.058 0.000 2.389 319 H HA 0.067 4.623 4.556 -0.000 0.000 0.299 319 H C 2.223 177.485 175.328 -0.109 0.000 1.081 319 H CA 0.961 56.968 56.048 -0.068 0.000 1.345 319 H CB 0.110 29.849 29.762 -0.038 0.000 1.393 319 H HN 0.142 nan 8.280 nan 0.000 0.520 320 R N 0.575 121.046 120.500 -0.049 0.000 2.115 320 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 320 R C 2.449 178.613 176.300 -0.228 0.000 1.111 320 R CA 0.365 56.375 56.100 -0.150 0.000 0.976 320 R CB -0.869 29.304 30.300 -0.212 0.000 0.870 320 R HN 0.175 nan 8.270 nan 0.000 0.445 321 V N 0.563 120.292 119.914 -0.308 0.000 2.343 321 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 321 V C 2.503 178.501 176.094 -0.160 0.000 1.051 321 V CA 1.506 63.652 62.300 -0.257 0.000 1.036 321 V CB -0.394 31.299 31.823 -0.218 0.000 0.654 321 V HN 0.014 nan 8.190 nan 0.000 0.451 322 V N 0.060 119.886 119.914 -0.147 0.000 2.358 322 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 322 V C 2.274 178.310 176.094 -0.097 0.000 1.047 322 V CA 2.091 64.313 62.300 -0.130 0.000 1.035 322 V CB -0.686 31.034 31.823 -0.172 0.000 0.658 322 V HN 0.561 nan 8.190 nan 0.000 0.452 323 D N -0.034 120.317 120.400 -0.082 0.000 2.149 323 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 323 D C 1.969 178.245 176.300 -0.040 0.000 0.990 323 D CA 1.151 55.123 54.000 -0.046 0.000 0.839 323 D CB -0.251 40.524 40.800 -0.042 0.000 0.948 323 D HN 0.348 nan 8.370 nan 0.000 0.460 324 L N 0.900 122.070 121.223 -0.088 0.000 2.093 324 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 324 L C 2.106 178.935 176.870 -0.069 0.000 1.085 324 L CA 1.582 56.367 54.840 -0.092 0.000 0.755 324 L CB -0.766 41.207 42.059 -0.144 0.000 0.904 324 L HN -0.041 nan 8.230 nan 0.000 0.435 325 A N -0.471 122.298 122.820 -0.085 0.000 1.902 325 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 325 A C 2.455 180.000 177.584 -0.064 0.000 1.181 325 A CA 1.785 53.769 52.037 -0.089 0.000 0.623 325 A CB -1.145 17.797 19.000 -0.096 0.000 0.818 325 A HN 0.558 nan 8.150 nan 0.000 0.443 326 A N -1.497 121.299 122.820 -0.039 0.000 1.877 326 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 326 A C 2.157 179.741 177.584 -0.001 0.000 1.186 326 A CA 1.666 53.689 52.037 -0.023 0.000 0.620 326 A CB -0.882 18.111 19.000 -0.012 0.000 0.822 326 A HN 0.709 nan 8.150 nan 0.000 0.443 327 Y N 0.528 120.772 120.300 -0.093 0.000 2.097 327 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 327 Y C 2.065 177.903 175.900 -0.103 0.000 1.152 327 Y CA 1.937 59.986 58.100 -0.084 0.000 1.136 327 Y CB -0.287 38.114 38.460 -0.098 0.000 0.975 327 Y HN 0.269 nan 8.280 nan 0.000 0.498 328 I N -0.026 120.484 120.570 -0.100 0.000 2.208 328 I HA -0.373 3.797 4.170 -0.000 0.000 0.245 328 I C 2.612 178.663 176.117 -0.111 0.000 1.097 328 I CA 1.301 62.444 61.300 -0.263 0.000 1.363 328 I CB -0.713 37.089 38.000 -0.329 0.000 1.051 328 I HN 0.375 nan 8.210 nan 0.000 0.413 329 A N 0.571 123.336 122.820 -0.091 0.000 1.930 329 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 329 A C 2.427 179.969 177.584 -0.070 0.000 1.175 329 A CA 1.866 53.868 52.037 -0.059 0.000 0.627 329 A CB -0.773 18.195 19.000 -0.054 0.000 0.815 329 A HN 0.525 nan 8.150 nan 0.000 0.443 330 S N -0.758 114.870 115.700 -0.119 0.000 2.500 330 S HA -0.059 4.411 4.470 -0.000 0.000 0.239 330 S C 1.312 175.830 174.600 -0.138 0.000 0.989 330 S CA 1.150 59.272 58.200 -0.130 0.000 0.951 330 S CB -0.124 62.977 63.200 -0.165 0.000 0.759 330 S HN 0.399 nan 8.310 nan 0.000 0.523 331 K N 1.369 121.695 120.400 -0.124 0.000 2.374 331 K HA 0.334 4.654 4.320 -0.000 0.000 0.196 331 K C 0.887 177.484 176.600 -0.005 0.000 1.023 331 K CA 0.545 56.796 56.287 -0.060 0.000 1.103 331 K CB -0.011 32.511 32.500 0.036 0.000 0.848 331 K HN 0.574 nan 8.250 nan 0.000 0.528 332 G N 1.761 110.559 108.800 -0.003 0.000 3.338 332 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 332 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 332 G C -0.861 174.060 174.900 0.035 0.000 1.053 332 G CA -0.842 44.263 45.100 0.007 0.000 0.852 332 G HN -0.044 nan 8.290 nan 0.000 0.545 333 L N 0.000 121.238 121.223 0.025 0.000 2.949 333 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 333 L CA 0.000 54.863 54.840 0.038 0.000 0.813 333 L CB 0.000 42.072 42.059 0.022 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502