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 1kyw_1_F DATA FIRST_RESID 5 DATA SEQUENCE GETQITPTHI SDEEANLFAM QLASASVLPM ILKSALELDL LEIIAKAGPG DATA SEQUENCE AQISPIEIAS QLPTTNPDAP VMLDRMLRLL ACYIILTCSV RTQQDGKVQR DATA SEQUENCE LYGLATVAKY LVKNEDGVSI SALNLMNQDK VLMESWYHLK DAVLDGGIPF DATA SEQUENCE NKAYGMTAFE YHGTDPRFNK VFNKGMSDHS TITMKKILET YTGFEGLKSL DATA SEQUENCE VDVGGGTGAV INTIVSKYPT IKGINFDLPH VIEDAPSYPG VEHVGGDMFV DATA SEQUENCE SIPKADAVFM KWICHDWSDE HCLKFLKNCY EALPDNGKVI VAECILPVAP DATA SEQUENCE DSSLATKGVV HIDVIMLAHN PGGKERTQKE FEDLAKGAGF QGFKVHCNAF DATA SEQUENCE NTYIMEFLKK V 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 5 G C 0.000 174.901 174.900 0.002 0.000 0.946 5 G CA 0.000 45.105 45.100 0.008 0.000 0.502 6 E N -0.458 119.746 120.200 0.007 0.000 2.201 6 E HA 0.122 4.475 4.350 0.006 0.000 0.193 6 E C 0.694 177.293 176.600 -0.001 0.000 0.957 6 E CA 0.890 57.292 56.400 0.003 0.000 0.858 6 E CB 0.259 29.967 29.700 0.014 0.000 0.816 6 E HN 0.338 nan 8.360 nan 0.000 0.475 7 T N 3.126 117.685 114.554 0.008 0.000 2.738 7 T HA 0.376 4.730 4.350 0.006 0.000 0.298 7 T C 0.052 174.762 174.700 0.017 0.000 0.962 7 T CA -0.221 61.889 62.100 0.016 0.000 0.972 7 T CB 1.007 69.892 68.868 0.028 0.000 0.928 7 T HN -0.050 nan 8.240 nan 0.000 0.474 8 Q N 1.397 121.211 119.800 0.023 0.000 2.544 8 Q HA 0.471 4.814 4.340 0.006 0.000 0.291 8 Q C 1.280 177.336 176.000 0.093 0.000 1.068 8 Q CA -1.001 54.822 55.803 0.035 0.000 0.785 8 Q CB 2.120 30.860 28.738 0.004 0.000 1.481 8 Q HN 0.702 nan 8.270 nan 0.000 0.430 9 I N -2.324 118.320 120.570 0.125 0.000 2.439 9 I HA -0.033 4.141 4.170 0.006 0.000 0.251 9 I C 0.788 177.059 176.117 0.257 0.000 1.139 9 I CA 0.828 62.273 61.300 0.243 0.000 1.438 9 I CB -0.245 37.832 38.000 0.128 0.000 1.085 9 I HN 0.548 nan 8.210 nan 0.000 0.427 10 T N -0.685 113.948 114.554 0.132 0.000 2.916 10 T HA 0.577 4.930 4.350 0.006 0.000 0.292 10 T C -2.808 171.839 174.700 -0.088 0.000 1.055 10 T CA -1.943 60.200 62.100 0.071 0.000 1.009 10 T CB 1.794 70.771 68.868 0.181 0.000 1.118 10 T HN -0.040 nan 8.240 nan 0.000 0.497 11 P HA 0.145 nan 4.420 nan 0.000 0.271 11 P C 1.131 178.235 177.300 -0.327 0.000 1.216 11 P CA -0.229 62.694 63.100 -0.295 0.000 0.771 11 P CB 1.002 32.478 31.700 -0.373 0.000 0.864 12 T N -0.914 113.432 114.554 -0.346 0.000 3.023 12 T HA -0.037 4.316 4.350 0.006 0.000 0.266 12 T C 0.637 174.965 174.700 -0.621 0.000 1.093 12 T CA 0.905 62.708 62.100 -0.495 0.000 1.129 12 T CB -0.426 68.040 68.868 -0.669 0.000 0.899 12 T HN 0.489 nan 8.240 nan 0.000 0.491 13 H N -0.375 118.635 119.070 -0.100 0.000 2.771 13 H HA 0.691 5.250 4.556 0.006 0.000 0.361 13 H C -1.414 173.841 175.328 -0.122 0.000 1.108 13 H CA -1.500 54.500 56.048 -0.080 0.000 1.201 13 H CB 1.588 31.323 29.762 -0.046 0.000 1.681 13 H HN 0.096 nan 8.280 nan 0.000 0.534 14 I N 1.925 122.507 120.570 0.019 0.000 2.545 14 I HA 0.187 4.360 4.170 0.006 0.000 0.292 14 I C -0.063 176.070 176.117 0.027 0.000 1.040 14 I CA -0.338 60.944 61.300 -0.031 0.000 1.068 14 I CB 1.729 39.680 38.000 -0.083 0.000 1.251 14 I HN 0.590 nan 8.210 nan 0.000 0.424 15 S N 4.006 119.716 115.700 0.017 0.000 2.562 15 S HA 0.282 4.756 4.470 0.006 0.000 0.275 15 S C 0.572 175.193 174.600 0.034 0.000 1.281 15 S CA -0.702 57.512 58.200 0.023 0.000 1.045 15 S CB 1.043 64.251 63.200 0.013 0.000 0.962 15 S HN 0.553 nan 8.310 nan 0.000 0.503 16 D N 1.800 122.221 120.400 0.035 0.000 2.280 16 D HA -0.181 4.462 4.640 0.006 0.000 0.206 16 D C 1.730 178.053 176.300 0.038 0.000 0.988 16 D CA 1.705 55.729 54.000 0.040 0.000 0.886 16 D CB -0.216 40.602 40.800 0.030 0.000 0.914 16 D HN 0.913 nan 8.370 nan 0.000 0.473 17 E N 0.417 120.635 120.200 0.029 0.000 2.274 17 E HA -0.109 4.244 4.350 0.006 0.000 0.194 17 E C 1.215 177.834 176.600 0.033 0.000 0.996 17 E CA 0.751 57.167 56.400 0.026 0.000 0.840 17 E CB -0.258 29.452 29.700 0.017 0.000 0.772 17 E HN 0.383 nan 8.360 nan 0.000 0.491 18 E N 0.767 120.992 120.200 0.042 0.000 2.481 18 E HA 0.199 4.553 4.350 0.006 0.000 0.198 18 E C 1.822 178.484 176.600 0.104 0.000 1.027 18 E CA 0.254 56.688 56.400 0.056 0.000 0.900 18 E CB 0.302 30.022 29.700 0.033 0.000 0.993 18 E HN 0.302 nan 8.360 nan 0.000 0.482 19 A N 2.586 125.468 122.820 0.104 0.000 1.894 19 A HA -0.400 3.923 4.320 0.006 0.000 0.220 19 A C 2.053 179.702 177.584 0.109 0.000 1.237 19 A CA 2.489 54.602 52.037 0.127 0.000 0.660 19 A CB -1.043 18.004 19.000 0.080 0.000 0.835 19 A HN 0.348 nan 8.150 nan 0.000 0.461 20 N N -0.365 118.376 118.700 0.068 0.000 2.061 20 N HA -0.143 4.600 4.740 0.006 0.000 0.193 20 N C 1.598 177.148 175.510 0.066 0.000 1.030 20 N CA 1.953 55.032 53.050 0.048 0.000 0.856 20 N CB -0.352 38.156 38.487 0.034 0.000 1.023 20 N HN 0.511 nan 8.380 nan 0.000 0.424 21 L N -0.893 120.382 121.223 0.087 0.000 2.141 21 L HA -0.114 4.229 4.340 0.006 0.000 0.209 21 L C 2.107 179.085 176.870 0.180 0.000 1.094 21 L CA 0.941 55.841 54.840 0.100 0.000 0.763 21 L CB -0.506 41.599 42.059 0.077 0.000 0.908 21 L HN 0.316 nan 8.230 nan 0.000 0.437 22 F N 0.467 120.422 119.950 0.007 0.000 2.163 22 F HA -0.161 4.369 4.527 0.006 0.000 0.297 22 F C 2.536 178.342 175.800 0.009 0.000 1.094 22 F CA 0.764 58.770 58.000 0.010 0.000 1.290 22 F CB 0.117 39.123 39.000 0.010 0.000 1.017 22 F HN 0.023 nan 8.300 nan 0.000 0.483 23 A N 0.637 123.438 122.820 -0.031 0.000 1.940 23 A HA -0.229 4.095 4.320 0.006 0.000 0.219 23 A C 2.081 179.614 177.584 -0.084 0.000 1.176 23 A CA 1.676 53.628 52.037 -0.142 0.000 0.631 23 A CB -0.608 18.349 19.000 -0.070 0.000 0.814 23 A HN 0.422 nan 8.150 nan 0.000 0.446 24 M N -0.813 118.783 119.600 -0.007 0.000 2.254 24 M HA -0.105 4.378 4.480 0.006 0.000 0.265 24 M C 2.285 178.600 176.300 0.025 0.000 1.066 24 M CA 1.570 56.875 55.300 0.008 0.000 1.123 24 M CB -1.136 31.481 32.600 0.028 0.000 1.388 24 M HN 0.739 nan 8.290 nan 0.000 0.425 25 Q N 0.729 120.569 119.800 0.067 0.000 2.046 25 Q HA -0.134 4.209 4.340 0.006 0.000 0.200 25 Q C 2.036 178.064 176.000 0.046 0.000 0.975 25 Q CA 1.259 57.129 55.803 0.111 0.000 0.836 25 Q CB -0.050 28.827 28.738 0.230 0.000 0.896 25 Q HN 0.467 nan 8.270 nan 0.000 0.428 26 L N 0.536 121.727 121.223 -0.054 0.000 2.131 26 L HA -0.139 4.204 4.340 0.006 0.000 0.210 26 L C 2.576 179.389 176.870 -0.095 0.000 1.092 26 L CA 0.862 55.624 54.840 -0.131 0.000 0.759 26 L CB -0.632 41.233 42.059 -0.324 0.000 0.903 26 L HN 0.283 nan 8.230 nan 0.000 0.435 27 A N -0.277 122.498 122.820 -0.074 0.000 2.076 27 A HA -0.154 4.170 4.320 0.006 0.000 0.220 27 A C 1.844 179.408 177.584 -0.034 0.000 1.160 27 A CA 1.821 53.825 52.037 -0.054 0.000 0.653 27 A CB -0.343 18.634 19.000 -0.038 0.000 0.801 27 A HN 0.519 nan 8.150 nan 0.000 0.455 28 S N -2.790 112.899 115.700 -0.018 0.000 2.941 28 S HA 0.565 5.039 4.470 0.006 0.000 0.248 28 S C 0.904 175.502 174.600 -0.003 0.000 0.962 28 S CA 0.406 58.602 58.200 -0.007 0.000 1.092 28 S CB 0.061 63.267 63.200 0.010 0.000 1.113 28 S HN 0.768 nan 8.310 nan 0.000 0.512 29 A N 2.239 125.047 122.820 -0.020 0.000 2.121 29 A HA 0.027 4.350 4.320 0.006 0.000 0.218 29 A C 2.258 179.803 177.584 -0.064 0.000 1.154 29 A CA 1.442 53.465 52.037 -0.023 0.000 0.679 29 A CB -0.958 18.025 19.000 -0.028 0.000 0.795 29 A HN 1.089 nan 8.150 nan 0.000 0.458 30 S N -0.707 114.954 115.700 -0.065 0.000 2.507 30 S HA -0.071 4.402 4.470 0.006 0.000 0.235 30 S C 1.601 176.169 174.600 -0.053 0.000 0.988 30 S CA 1.008 59.167 58.200 -0.069 0.000 0.944 30 S CB -0.639 62.530 63.200 -0.052 0.000 0.762 30 S HN 0.219 nan 8.310 nan 0.000 0.526 31 V N 1.645 121.534 119.914 -0.042 0.000 2.332 31 V HA -0.121 4.003 4.120 0.006 0.000 0.248 31 V C 2.439 178.488 176.094 -0.075 0.000 1.055 31 V CA 1.894 64.174 62.300 -0.033 0.000 1.038 31 V CB -0.536 31.288 31.823 0.001 0.000 0.651 31 V HN 0.582 nan 8.190 nan 0.000 0.450 32 L N 0.859 121.989 121.223 -0.155 0.000 1.988 32 L HA -0.041 4.302 4.340 0.006 0.000 0.207 32 L C 0.150 176.918 176.870 -0.170 0.000 1.071 32 L CA 2.348 57.026 54.840 -0.270 0.000 0.744 32 L CB -1.991 39.731 42.059 -0.560 0.000 0.893 32 L HN 0.318 nan 8.230 nan 0.000 0.433 33 P HA -0.203 nan 4.420 nan 0.000 0.216 33 P C 1.749 179.026 177.300 -0.038 0.000 1.150 33 P CA 1.614 64.671 63.100 -0.072 0.000 0.843 33 P CB -0.158 31.509 31.700 -0.055 0.000 0.787 34 M N -1.558 118.022 119.600 -0.033 0.000 2.288 34 M HA -0.002 4.482 4.480 0.006 0.000 0.266 34 M C 2.201 178.494 176.300 -0.012 0.000 1.072 34 M CA 0.868 56.164 55.300 -0.007 0.000 1.132 34 M CB -1.189 31.414 32.600 0.004 0.000 1.386 34 M HN -0.069 nan 8.290 nan 0.000 0.432 35 I N 0.089 120.641 120.570 -0.029 0.000 2.500 35 I HA -0.182 3.992 4.170 0.006 0.000 0.252 35 I C 2.341 178.440 176.117 -0.029 0.000 1.142 35 I CA 0.805 62.090 61.300 -0.026 0.000 1.451 35 I CB -0.924 37.058 38.000 -0.029 0.000 1.093 35 I HN 0.229 nan 8.210 nan 0.000 0.430 36 L N 1.454 122.653 121.223 -0.039 0.000 2.027 36 L HA -0.186 4.157 4.340 0.006 0.000 0.206 36 L C 2.512 179.375 176.870 -0.013 0.000 1.074 36 L CA 1.949 56.770 54.840 -0.032 0.000 0.745 36 L CB -0.899 41.135 42.059 -0.041 0.000 0.898 36 L HN 0.096 nan 8.230 nan 0.000 0.433 37 K N -0.916 119.482 120.400 -0.004 0.000 2.020 37 K HA -0.185 4.139 4.320 0.006 0.000 0.212 37 K C 2.043 178.651 176.600 0.013 0.000 1.050 37 K CA 1.977 58.272 56.287 0.013 0.000 0.929 37 K CB -0.214 32.301 32.500 0.026 0.000 0.714 37 K HN 0.392 nan 8.250 nan 0.000 0.443 38 S N 0.283 115.987 115.700 0.008 0.000 2.399 38 S HA -0.123 4.351 4.470 0.006 0.000 0.231 38 S C 1.933 176.532 174.600 -0.001 0.000 1.022 38 S CA 1.072 59.276 58.200 0.007 0.000 0.983 38 S CB -0.207 62.996 63.200 0.004 0.000 0.803 38 S HN 0.529 nan 8.310 nan 0.000 0.480 39 A N 1.373 124.187 122.820 -0.010 0.000 1.930 39 A HA 0.054 4.378 4.320 0.006 0.000 0.217 39 A C 2.064 179.643 177.584 -0.007 0.000 1.175 39 A CA 0.968 52.995 52.037 -0.018 0.000 0.627 39 A CB -0.586 18.396 19.000 -0.030 0.000 0.815 39 A HN 0.456 nan 8.150 nan 0.000 0.443 40 L N -0.676 120.547 121.223 -0.000 0.000 2.093 40 L HA -0.166 4.177 4.340 0.006 0.000 0.208 40 L C 2.450 179.327 176.870 0.012 0.000 1.085 40 L CA 1.457 56.301 54.840 0.007 0.000 0.755 40 L CB -0.608 41.458 42.059 0.011 0.000 0.904 40 L HN 0.460 nan 8.230 nan 0.000 0.435 41 E N 0.170 120.379 120.200 0.015 0.000 2.204 41 E HA -0.157 4.196 4.350 0.006 0.000 0.194 41 E C 2.127 178.736 176.600 0.014 0.000 0.989 41 E CA 0.822 57.234 56.400 0.019 0.000 0.824 41 E CB 0.005 29.719 29.700 0.024 0.000 0.756 41 E HN 0.484 nan 8.360 nan 0.000 0.477 42 L N 0.275 121.503 121.223 0.008 0.000 2.509 42 L HA 0.013 4.357 4.340 0.006 0.000 0.222 42 L C 0.238 177.111 176.870 0.004 0.000 1.123 42 L CA 0.084 54.926 54.840 0.005 0.000 0.856 42 L CB 0.302 42.361 42.059 -0.001 0.000 0.985 42 L HN 0.058 nan 8.230 nan 0.000 0.456 43 D N -1.122 119.281 120.400 0.004 0.000 3.068 43 D HA -0.205 4.438 4.640 0.006 0.000 0.218 43 D C 1.219 177.519 176.300 0.001 0.000 1.145 43 D CA 0.506 54.508 54.000 0.005 0.000 0.896 43 D CB -1.090 39.715 40.800 0.007 0.000 1.105 43 D HN 0.170 nan 8.370 nan 0.000 0.423 44 L N -0.282 120.937 121.223 -0.006 0.000 2.013 44 L HA -0.205 4.138 4.340 0.006 0.000 0.212 44 L C 2.586 179.452 176.870 -0.008 0.000 1.073 44 L CA 1.306 56.138 54.840 -0.013 0.000 0.753 44 L CB -0.556 41.483 42.059 -0.033 0.000 0.890 44 L HN 0.270 nan 8.230 nan 0.000 0.432 45 L N -0.738 120.482 121.223 -0.006 0.000 2.046 45 L HA -0.167 4.177 4.340 0.006 0.000 0.208 45 L C 2.761 179.634 176.870 0.005 0.000 1.077 45 L CA 1.040 55.880 54.840 0.001 0.000 0.747 45 L CB -0.665 41.395 42.059 0.002 0.000 0.896 45 L HN 0.280 nan 8.230 nan 0.000 0.432 46 E N 0.480 120.683 120.200 0.005 0.000 2.110 46 E HA -0.170 4.184 4.350 0.006 0.000 0.193 46 E C 2.299 178.903 176.600 0.008 0.000 0.988 46 E CA 1.136 57.539 56.400 0.006 0.000 0.804 46 E CB -0.173 29.530 29.700 0.006 0.000 0.745 46 E HN 0.543 nan 8.360 nan 0.000 0.458 47 I N 0.811 121.386 120.570 0.009 0.000 2.208 47 I HA -0.269 3.905 4.170 0.006 0.000 0.245 47 I C 2.405 178.532 176.117 0.017 0.000 1.097 47 I CA 1.046 62.353 61.300 0.012 0.000 1.363 47 I CB -0.254 37.753 38.000 0.011 0.000 1.051 47 I HN 0.052 nan 8.210 nan 0.000 0.413 48 I N 0.547 121.129 120.570 0.019 0.000 2.286 48 I HA -0.222 3.951 4.170 0.006 0.000 0.245 48 I C 2.823 178.954 176.117 0.023 0.000 1.104 48 I CA 1.065 62.383 61.300 0.030 0.000 1.397 48 I CB -0.448 37.576 38.000 0.039 0.000 1.072 48 I HN 0.149 nan 8.210 nan 0.000 0.417 49 A N 0.934 123.764 122.820 0.016 0.000 1.883 49 A HA -0.228 4.095 4.320 0.006 0.000 0.217 49 A C 2.202 179.791 177.584 0.009 0.000 1.186 49 A CA 1.580 53.623 52.037 0.010 0.000 0.624 49 A CB -0.447 18.555 19.000 0.003 0.000 0.822 49 A HN 0.213 nan 8.150 nan 0.000 0.444 50 K N 0.001 120.407 120.400 0.010 0.000 2.442 50 K HA -0.084 4.239 4.320 0.006 0.000 0.200 50 K C 1.816 178.423 176.600 0.011 0.000 1.045 50 K CA 1.049 57.341 56.287 0.009 0.000 0.937 50 K CB -0.597 31.909 32.500 0.010 0.000 0.757 50 K HN 0.522 nan 8.250 nan 0.000 0.474 51 A N 0.838 123.667 122.820 0.015 0.000 2.206 51 A HA 0.248 4.571 4.320 0.006 0.000 0.211 51 A C 0.856 178.448 177.584 0.013 0.000 1.158 51 A CA 0.926 52.973 52.037 0.016 0.000 0.761 51 A CB -0.120 18.893 19.000 0.023 0.000 0.801 51 A HN 0.364 nan 8.150 nan 0.000 0.473 52 G N -1.376 107.431 108.800 0.011 0.000 2.629 52 G HA2 0.108 4.072 3.960 0.006 0.000 0.686 52 G HA3 0.108 4.072 3.960 0.006 0.000 0.686 52 G C -3.234 171.671 174.900 0.008 0.000 1.232 52 G CA -0.691 44.414 45.100 0.008 0.000 0.803 52 G HN 0.127 nan 8.290 nan 0.000 0.638 53 P HA 0.383 nan 4.420 nan 0.000 0.264 53 P C 1.210 178.515 177.300 0.008 0.000 1.193 53 P CA 1.993 65.097 63.100 0.005 0.000 0.763 53 P CB 0.765 32.467 31.700 0.003 0.000 0.810 54 G N 1.911 110.717 108.800 0.011 0.000 2.189 54 G HA2 -0.243 3.720 3.960 0.006 0.000 0.267 54 G HA3 -0.243 3.720 3.960 0.006 0.000 0.267 54 G C 0.521 175.429 174.900 0.014 0.000 0.975 54 G CA 0.108 45.215 45.100 0.012 0.000 0.644 54 G HN 0.875 nan 8.290 nan 0.000 0.537 55 A N -0.424 122.406 122.820 0.016 0.000 2.445 55 A HA 0.633 4.957 4.320 0.006 0.000 0.242 55 A C 0.443 178.043 177.584 0.027 0.000 1.075 55 A CA 0.595 52.643 52.037 0.018 0.000 0.777 55 A CB 0.346 19.357 19.000 0.019 0.000 1.013 55 A HN 0.553 nan 8.150 nan 0.000 0.493 56 Q N 0.600 120.414 119.800 0.024 0.000 2.274 56 Q HA 0.555 4.898 4.340 0.006 0.000 0.268 56 Q C -1.005 175.014 176.000 0.032 0.000 1.015 56 Q CA -0.240 55.581 55.803 0.031 0.000 0.775 56 Q CB 2.011 30.751 28.738 0.003 0.000 1.256 56 Q HN 0.791 nan 8.270 nan 0.000 0.442 57 I N -1.323 119.285 120.570 0.063 0.000 2.892 57 I HA 0.678 4.851 4.170 0.006 0.000 0.306 57 I C 0.254 176.431 176.117 0.100 0.000 1.078 57 I CA -1.014 60.324 61.300 0.063 0.000 1.032 57 I CB 2.022 40.057 38.000 0.059 0.000 1.229 57 I HN 0.499 nan 8.210 nan 0.000 0.435 58 S N 1.956 117.702 115.700 0.078 0.000 2.624 58 S HA 0.440 4.913 4.470 0.006 0.000 0.263 58 S C -1.991 172.692 174.600 0.139 0.000 1.287 58 S CA -0.944 57.319 58.200 0.105 0.000 0.990 58 S CB 0.927 64.161 63.200 0.057 0.000 0.950 58 S HN 0.595 nan 8.310 nan 0.000 0.561 59 P HA 0.047 nan 4.420 nan 0.000 0.220 59 P C 1.198 178.538 177.300 0.067 0.000 1.148 59 P CA 0.846 64.016 63.100 0.116 0.000 0.803 59 P CB -0.079 31.695 31.700 0.123 0.000 0.782 60 I N -0.444 120.163 120.570 0.061 0.000 2.252 60 I HA -0.204 3.969 4.170 0.006 0.000 0.245 60 I C 2.491 178.630 176.117 0.036 0.000 1.102 60 I CA 1.433 62.757 61.300 0.041 0.000 1.385 60 I CB -0.535 37.485 38.000 0.034 0.000 1.064 60 I HN 0.009 nan 8.210 nan 0.000 0.414 61 E N 1.652 121.876 120.200 0.041 0.000 2.106 61 E HA -0.198 4.155 4.350 0.006 0.000 0.192 61 E C 2.275 178.895 176.600 0.033 0.000 0.984 61 E CA 1.184 57.605 56.400 0.034 0.000 0.806 61 E CB 0.014 29.735 29.700 0.036 0.000 0.750 61 E HN 0.448 nan 8.360 nan 0.000 0.458 62 I N 0.855 121.450 120.570 0.041 0.000 2.252 62 I HA -0.209 3.964 4.170 0.006 0.000 0.245 62 I C 2.534 178.664 176.117 0.021 0.000 1.102 62 I CA 0.928 62.247 61.300 0.031 0.000 1.385 62 I CB -0.314 37.705 38.000 0.032 0.000 1.064 62 I HN 0.176 nan 8.210 nan 0.000 0.414 63 A N 0.729 123.562 122.820 0.022 0.000 1.972 63 A HA -0.205 4.118 4.320 0.006 0.000 0.219 63 A C 2.428 180.021 177.584 0.016 0.000 1.169 63 A CA 1.915 53.962 52.037 0.017 0.000 0.635 63 A CB -0.763 18.249 19.000 0.019 0.000 0.810 63 A HN 0.528 nan 8.150 nan 0.000 0.446 64 S N -1.120 114.591 115.700 0.018 0.000 2.547 64 S HA -0.089 4.384 4.470 0.006 0.000 0.235 64 S C 1.374 175.982 174.600 0.014 0.000 0.980 64 S CA 1.072 59.282 58.200 0.015 0.000 0.941 64 S CB -0.150 63.060 63.200 0.016 0.000 0.763 64 S HN 0.544 nan 8.310 nan 0.000 0.532 65 Q N 0.351 120.159 119.800 0.014 0.000 2.282 65 Q HA 0.429 4.772 4.340 0.006 0.000 0.206 65 Q C 0.208 176.214 176.000 0.011 0.000 0.878 65 Q CA 0.010 55.820 55.803 0.012 0.000 0.944 65 Q CB 0.155 28.901 28.738 0.013 0.000 1.100 65 Q HN 0.552 nan 8.270 nan 0.000 0.509 66 L N 3.357 124.586 121.223 0.010 0.000 2.395 66 L HA 0.207 4.551 4.340 0.006 0.000 0.269 66 L C -1.631 175.245 176.870 0.009 0.000 1.133 66 L CA -1.539 53.306 54.840 0.009 0.000 0.812 66 L CB 0.621 42.684 42.059 0.008 0.000 1.125 66 L HN -0.113 nan 8.230 nan 0.000 0.452 67 P HA 0.100 nan 4.420 nan 0.000 0.225 67 P C -0.473 176.833 177.300 0.009 0.000 1.813 67 P CA 0.126 63.231 63.100 0.009 0.000 1.013 67 P CB 0.243 31.949 31.700 0.009 0.000 1.961 68 T N -0.546 114.013 114.554 0.009 0.000 2.802 68 T HA 0.411 4.764 4.350 0.006 0.000 0.311 68 T C 0.495 175.201 174.700 0.009 0.000 1.405 68 T CA -0.169 61.936 62.100 0.009 0.000 1.016 68 T CB 1.287 70.160 68.868 0.009 0.000 1.352 68 T HN 0.100 nan 8.240 nan 0.000 0.498 69 T N -0.131 114.429 114.554 0.009 0.000 3.084 69 T HA 0.276 4.629 4.350 0.006 0.000 0.270 69 T C 0.502 175.207 174.700 0.009 0.000 1.008 69 T CA -0.270 61.835 62.100 0.009 0.000 0.900 69 T CB -0.311 68.562 68.868 0.008 0.000 1.084 69 T HN 0.472 nan 8.240 nan 0.000 0.538 70 N N 3.591 122.296 118.700 0.009 0.000 2.417 70 N HA 0.125 4.868 4.740 0.006 0.000 0.272 70 N C -1.692 173.824 175.510 0.010 0.000 1.304 70 N CA -1.719 51.337 53.050 0.009 0.000 0.906 70 N CB 1.220 39.712 38.487 0.009 0.000 1.135 70 N HN 0.102 nan 8.380 nan 0.000 0.483 71 P HA -0.070 nan 4.420 nan 0.000 0.219 71 P C 0.122 177.429 177.300 0.013 0.000 1.146 71 P CA 1.014 64.121 63.100 0.011 0.000 0.808 71 P CB 0.310 32.016 31.700 0.010 0.000 0.779 72 D N -1.089 119.318 120.400 0.012 0.000 2.355 72 D HA 0.057 4.700 4.640 0.006 0.000 0.218 72 D C 1.896 178.204 176.300 0.013 0.000 1.004 72 D CA 0.591 54.599 54.000 0.013 0.000 0.880 72 D CB -0.420 40.386 40.800 0.011 0.000 0.911 72 D HN 0.052 nan 8.370 nan 0.000 0.528 73 A N 2.096 124.924 122.820 0.012 0.000 1.884 73 A HA -0.176 4.148 4.320 0.006 0.000 0.219 73 A C -0.159 177.434 177.584 0.014 0.000 1.197 73 A CA 1.536 53.580 52.037 0.011 0.000 0.637 73 A CB -1.591 17.415 19.000 0.011 0.000 0.827 73 A HN 0.191 nan 8.150 nan 0.000 0.450 74 P HA -0.136 nan 4.420 nan 0.000 0.214 74 P C 1.611 178.930 177.300 0.032 0.000 1.163 74 P CA 1.638 64.755 63.100 0.028 0.000 0.889 74 P CB -0.214 31.505 31.700 0.032 0.000 0.790 75 V N -1.253 118.679 119.914 0.029 0.000 2.490 75 V HA -0.248 3.876 4.120 0.006 0.000 0.250 75 V C 2.384 178.493 176.094 0.025 0.000 1.061 75 V CA 1.828 64.148 62.300 0.033 0.000 1.064 75 V CB -1.158 30.681 31.823 0.028 0.000 0.670 75 V HN 0.106 nan 8.190 nan 0.000 0.461 76 M N -0.946 118.663 119.600 0.016 0.000 2.156 76 M HA -0.095 4.388 4.480 0.006 0.000 0.264 76 M C 2.135 178.433 176.300 -0.004 0.000 1.067 76 M CA 1.787 57.092 55.300 0.008 0.000 1.131 76 M CB -0.397 32.206 32.600 0.006 0.000 1.368 76 M HN 0.251 nan 8.290 nan 0.000 0.416 77 L N -0.187 121.032 121.223 -0.008 0.000 2.046 77 L HA -0.230 4.114 4.340 0.006 0.000 0.208 77 L C 2.226 179.057 176.870 -0.064 0.000 1.077 77 L CA 1.093 55.911 54.840 -0.037 0.000 0.747 77 L CB -0.809 41.233 42.059 -0.028 0.000 0.896 77 L HN 0.289 nan 8.230 nan 0.000 0.432 78 D N 0.491 120.887 120.400 -0.005 0.000 2.133 78 D HA -0.206 4.437 4.640 0.006 0.000 0.195 78 D C 2.296 178.609 176.300 0.022 0.000 0.997 78 D CA 1.501 55.528 54.000 0.045 0.000 0.840 78 D CB 0.087 40.956 40.800 0.116 0.000 0.947 78 D HN 0.142 nan 8.370 nan 0.000 0.452 79 R N -0.989 119.521 120.500 0.017 0.000 2.148 79 R HA 0.036 4.380 4.340 0.006 0.000 0.223 79 R C 2.492 178.788 176.300 -0.006 0.000 1.088 79 R CA 0.957 57.070 56.100 0.022 0.000 0.985 79 R CB -0.077 30.237 30.300 0.023 0.000 0.880 79 R HN 0.315 nan 8.270 nan 0.000 0.451 80 M N -0.311 119.263 119.600 -0.044 0.000 2.160 80 M HA -0.091 4.393 4.480 0.006 0.000 0.264 80 M C 1.692 177.924 176.300 -0.112 0.000 1.073 80 M CA 1.055 56.321 55.300 -0.057 0.000 1.142 80 M CB -0.130 32.435 32.600 -0.059 0.000 1.358 80 M HN 0.034 nan 8.290 nan 0.000 0.422 81 L N 0.569 121.644 121.223 -0.246 0.000 2.043 81 L HA -0.205 4.139 4.340 0.006 0.000 0.212 81 L C 2.500 179.129 176.870 -0.401 0.000 1.075 81 L CA 1.871 56.396 54.840 -0.526 0.000 0.752 81 L CB -1.257 40.117 42.059 -1.141 0.000 0.891 81 L HN 0.344 nan 8.230 nan 0.000 0.432 82 R N -0.440 119.972 120.500 -0.148 0.000 2.091 82 R HA -0.208 4.135 4.340 0.006 0.000 0.238 82 R C 2.366 178.735 176.300 0.114 0.000 1.136 82 R CA 1.549 57.733 56.100 0.141 0.000 0.959 82 R CB -0.378 30.024 30.300 0.170 0.000 0.856 82 R HN 0.292 nan 8.270 nan 0.000 0.437 83 L N 0.878 122.146 121.223 0.076 0.000 2.017 83 L HA -0.124 4.219 4.340 0.006 0.000 0.208 83 L C 2.046 179.041 176.870 0.208 0.000 1.073 83 L CA 1.615 56.542 54.840 0.145 0.000 0.745 83 L CB -0.260 41.864 42.059 0.108 0.000 0.894 83 L HN 0.257 nan 8.230 nan 0.000 0.432 84 L N -0.571 120.712 121.223 0.101 0.000 2.083 84 L HA -0.193 4.150 4.340 0.006 0.000 0.209 84 L C 2.697 179.660 176.870 0.156 0.000 1.083 84 L CA 1.103 56.008 54.840 0.109 0.000 0.752 84 L CB -1.063 41.004 42.059 0.013 0.000 0.899 84 L HN 0.418 nan 8.230 nan 0.000 0.433 85 A N -0.725 122.185 122.820 0.149 0.000 1.898 85 A HA -0.198 4.125 4.320 0.006 0.000 0.216 85 A C 2.317 179.970 177.584 0.115 0.000 1.181 85 A CA 1.592 53.732 52.037 0.171 0.000 0.620 85 A CB -1.067 18.099 19.000 0.276 0.000 0.819 85 A HN 0.539 nan 8.150 nan 0.000 0.442 86 C N -2.143 117.214 119.300 0.095 0.000 2.430 86 C HA -0.044 4.419 4.460 0.006 0.000 0.288 86 C C 1.398 176.274 174.990 -0.190 0.000 1.448 86 C CA 0.473 59.464 59.018 -0.046 0.000 1.784 86 C CB -1.843 25.848 27.740 -0.083 0.000 1.776 86 C HN 0.637 nan 8.230 nan 0.000 0.547 87 Y N -0.062 120.259 120.300 0.033 0.000 2.720 87 Y HA 0.317 4.869 4.550 0.004 0.000 0.277 87 Y C 1.116 177.030 175.900 0.025 0.000 1.144 87 Y CA -0.404 57.711 58.100 0.025 0.000 1.221 87 Y CB 0.020 38.493 38.460 0.022 0.000 1.163 87 Y HN 0.029 nan 8.280 nan 0.000 0.537 88 I N -0.824 119.813 120.570 0.111 0.000 5.935 88 I HA -0.403 3.771 4.170 0.006 0.000 0.128 88 I C 0.981 177.155 176.117 0.095 0.000 1.817 88 I CA 0.808 62.159 61.300 0.084 0.000 2.060 88 I CB -2.334 35.702 38.000 0.060 0.000 3.409 88 I HN 0.399 nan 8.210 nan 0.000 0.176 89 I N -0.512 120.127 120.570 0.115 0.000 2.716 89 I HA 0.004 4.178 4.170 0.006 0.000 0.259 89 I C 1.378 177.542 176.117 0.077 0.000 1.172 89 I CA 0.953 62.305 61.300 0.086 0.000 1.478 89 I CB 0.202 38.248 38.000 0.075 0.000 1.104 89 I HN 0.093 nan 8.210 nan 0.000 0.439 90 L N -0.577 120.705 121.223 0.098 0.000 2.283 90 L HA 0.456 4.799 4.340 0.006 0.000 0.259 90 L C -0.147 176.800 176.870 0.129 0.000 1.027 90 L CA -0.749 54.162 54.840 0.119 0.000 0.828 90 L CB 2.127 44.279 42.059 0.155 0.000 1.380 90 L HN -0.006 nan 8.230 nan 0.000 0.425 91 T N -2.363 112.269 114.554 0.130 0.000 2.918 91 T HA 0.577 4.930 4.350 0.006 0.000 0.286 91 T C -0.822 173.928 174.700 0.083 0.000 1.026 91 T CA -0.734 61.416 62.100 0.084 0.000 1.031 91 T CB 1.782 70.679 68.868 0.048 0.000 1.046 91 T HN 0.657 nan 8.240 nan 0.000 0.479 92 C N 3.244 122.545 119.300 0.000 0.000 2.607 92 C HA 0.795 5.258 4.460 0.006 0.000 0.350 92 C C -0.349 174.554 174.990 -0.145 0.000 1.101 92 C CA -0.308 58.620 59.018 -0.149 0.000 1.282 92 C CB 0.303 27.945 27.740 -0.164 0.000 1.825 92 C HN 1.209 nan 8.230 nan 0.000 0.460 93 S N 4.396 119.990 115.700 -0.178 0.000 2.532 93 S HA 0.853 5.326 4.470 0.006 0.000 0.301 93 S C -1.009 173.502 174.600 -0.149 0.000 1.083 93 S CA -0.641 57.487 58.200 -0.121 0.000 1.025 93 S CB 1.608 64.760 63.200 -0.080 0.000 1.056 93 S HN 0.799 nan 8.310 nan 0.000 0.494 94 V N 3.215 123.067 119.914 -0.103 0.000 2.384 94 V HA 0.618 4.741 4.120 0.006 0.000 0.287 94 V C 0.259 176.317 176.094 -0.060 0.000 1.020 94 V CA -0.776 61.469 62.300 -0.091 0.000 0.850 94 V CB 0.890 32.672 31.823 -0.069 0.000 0.987 94 V HN 1.051 nan 8.190 nan 0.000 0.436 95 R N 2.164 122.631 120.500 -0.054 0.000 2.892 95 R HA 0.796 5.139 4.340 0.006 0.000 0.265 95 R C -0.858 175.426 176.300 -0.027 0.000 1.025 95 R CA -0.642 55.437 56.100 -0.036 0.000 0.982 95 R CB 1.802 32.083 30.300 -0.032 0.000 1.185 95 R HN 0.450 nan 8.270 nan 0.000 0.484 96 T N 1.773 116.316 114.554 -0.018 0.000 2.795 96 T HA 0.155 4.508 4.350 0.006 0.000 0.282 96 T C -0.587 174.107 174.700 -0.009 0.000 0.980 96 T CA -0.432 61.661 62.100 -0.012 0.000 1.012 96 T CB 1.481 70.343 68.868 -0.009 0.000 0.936 96 T HN 0.452 nan 8.240 nan 0.000 0.457 97 Q N 1.371 121.167 119.800 -0.006 0.000 2.260 97 Q HA 0.232 4.575 4.340 0.006 0.000 0.238 97 Q C 1.219 177.218 176.000 -0.002 0.000 0.948 97 Q CA 0.052 55.853 55.803 -0.003 0.000 0.895 97 Q CB 0.738 29.476 28.738 -0.000 0.000 1.218 97 Q HN 0.592 nan 8.270 nan 0.000 0.470 98 Q N 0.590 120.389 119.800 -0.001 0.000 2.443 98 Q HA -0.155 4.188 4.340 0.006 0.000 0.213 98 Q C 0.138 176.139 176.000 0.001 0.000 0.982 98 Q CA 1.245 57.048 55.803 -0.000 0.000 0.894 98 Q CB 0.206 28.944 28.738 0.000 0.000 0.947 98 Q HN 0.652 nan 8.270 nan 0.000 0.480 99 D N -1.494 118.908 120.400 0.002 0.000 2.328 99 D HA 0.039 4.682 4.640 0.006 0.000 0.221 99 D C 0.901 177.202 176.300 0.002 0.000 1.072 99 D CA 0.613 54.615 54.000 0.003 0.000 0.850 99 D CB 0.024 40.826 40.800 0.004 0.000 0.922 99 D HN 0.192 nan 8.370 nan 0.000 0.516 100 G N 0.772 109.573 108.800 0.001 0.000 2.176 100 G HA2 -0.280 3.683 3.960 0.006 0.000 0.252 100 G HA3 -0.280 3.683 3.960 0.006 0.000 0.252 100 G C -0.132 174.768 174.900 0.001 0.000 1.024 100 G CA 0.190 45.290 45.100 0.000 0.000 0.755 100 G HN 0.465 nan 8.290 nan 0.000 0.507 101 K N -0.092 120.309 120.400 0.001 0.000 2.371 101 K HA 0.629 4.953 4.320 0.006 0.000 0.251 101 K C 0.622 177.222 176.600 0.000 0.000 0.934 101 K CA -0.721 55.568 56.287 0.002 0.000 0.798 101 K CB 2.902 35.406 32.500 0.006 0.000 1.204 101 K HN 0.471 nan 8.250 nan 0.000 0.427 102 V N -0.417 119.497 119.914 -0.001 0.000 2.843 102 V HA 0.152 4.276 4.120 0.006 0.000 0.305 102 V C -0.110 175.981 176.094 -0.005 0.000 1.065 102 V CA -0.259 62.037 62.300 -0.006 0.000 1.116 102 V CB 0.611 32.430 31.823 -0.006 0.000 0.968 102 V HN 0.899 nan 8.190 nan 0.000 0.487 103 Q N 2.465 122.255 119.800 -0.017 0.000 2.268 103 Q HA 0.462 4.806 4.340 0.006 0.000 0.266 103 Q C -1.017 174.947 176.000 -0.060 0.000 1.006 103 Q CA -0.764 55.028 55.803 -0.018 0.000 0.824 103 Q CB 2.260 30.993 28.738 -0.009 0.000 1.306 103 Q HN 0.909 nan 8.270 nan 0.000 0.424 104 R N 2.465 122.912 120.500 -0.088 0.000 2.459 104 R HA 0.576 4.920 4.340 0.006 0.000 0.281 104 R C -0.656 175.455 176.300 -0.315 0.000 1.050 104 R CA -0.239 55.699 56.100 -0.270 0.000 1.055 104 R CB 0.956 31.011 30.300 -0.409 0.000 1.045 104 R HN 0.491 nan 8.270 nan 0.000 0.495 105 L N 3.482 124.461 121.223 -0.406 0.000 2.356 105 L HA 0.448 4.792 4.340 0.006 0.000 0.277 105 L C -1.142 175.529 176.870 -0.332 0.000 0.996 105 L CA -0.791 53.909 54.840 -0.233 0.000 0.822 105 L CB 1.169 43.161 42.059 -0.112 0.000 1.256 105 L HN 0.525 nan 8.230 nan 0.000 0.413 106 Y N 1.006 121.314 120.300 0.012 0.000 2.387 106 Y HA 0.766 5.318 4.550 0.003 0.000 0.336 106 Y C 0.735 176.642 175.900 0.013 0.000 1.067 106 Y CA -0.581 57.528 58.100 0.014 0.000 1.114 106 Y CB 2.283 40.754 38.460 0.017 0.000 1.208 106 Y HN 0.562 nan 8.280 nan 0.000 0.458 107 G N 1.680 110.587 108.800 0.179 0.000 2.694 107 G HA2 0.626 4.589 3.960 0.006 0.000 0.290 107 G HA3 0.626 4.589 3.960 0.006 0.000 0.290 107 G C -1.855 173.101 174.900 0.095 0.000 1.386 107 G CA -1.095 44.067 45.100 0.103 0.000 0.872 107 G HN 0.536 nan 8.290 nan 0.000 0.475 108 L N 1.100 122.360 121.223 0.062 0.000 2.331 108 L HA 0.543 4.886 4.340 0.006 0.000 0.278 108 L C 1.042 177.938 176.870 0.045 0.000 1.106 108 L CA -0.595 54.275 54.840 0.050 0.000 0.824 108 L CB 1.390 43.467 42.059 0.030 0.000 1.142 108 L HN 0.637 nan 8.230 nan 0.000 0.443 109 A N 1.577 124.426 122.820 0.049 0.000 2.371 109 A HA 0.338 4.662 4.320 0.006 0.000 0.257 109 A C 1.302 178.907 177.584 0.035 0.000 1.089 109 A CA 0.110 52.173 52.037 0.044 0.000 0.794 109 A CB 0.606 19.637 19.000 0.052 0.000 1.029 109 A HN 0.913 nan 8.150 nan 0.000 0.488 110 T N -0.214 114.359 114.554 0.031 0.000 2.720 110 T HA -0.172 4.181 4.350 0.006 0.000 0.268 110 T C 1.537 176.260 174.700 0.038 0.000 1.037 110 T CA 1.776 63.892 62.100 0.027 0.000 1.144 110 T CB -0.692 68.193 68.868 0.028 0.000 0.864 110 T HN 0.721 nan 8.240 nan 0.000 0.444 111 V N 1.398 121.341 119.914 0.048 0.000 3.186 111 V HA 0.235 4.358 4.120 0.006 0.000 0.270 111 V C 2.394 178.530 176.094 0.070 0.000 1.149 111 V CA 1.221 63.559 62.300 0.063 0.000 1.160 111 V CB -1.217 30.639 31.823 0.055 0.000 0.758 111 V HN 0.741 nan 8.190 nan 0.000 0.516 112 A N -0.806 122.046 122.820 0.053 0.000 2.379 112 A HA 0.134 4.458 4.320 0.006 0.000 0.236 112 A C 1.999 179.601 177.584 0.030 0.000 1.272 112 A CA 0.579 52.646 52.037 0.049 0.000 0.886 112 A CB -0.361 18.663 19.000 0.040 0.000 0.962 112 A HN 0.573 nan 8.150 nan 0.000 0.504 113 K N -0.330 120.077 120.400 0.012 0.000 2.034 113 K HA -0.233 4.091 4.320 0.006 0.000 0.214 113 K C 0.803 177.287 176.600 -0.193 0.000 1.051 113 K CA 2.146 58.369 56.287 -0.106 0.000 0.931 113 K CB -0.369 32.030 32.500 -0.168 0.000 0.715 113 K HN 0.538 nan 8.250 nan 0.000 0.446 114 Y N 0.706 120.991 120.300 -0.025 0.000 2.553 114 Y HA 0.032 4.594 4.550 0.020 0.000 0.303 114 Y C 1.416 177.300 175.900 -0.027 0.000 1.194 114 Y CA 0.258 58.337 58.100 -0.036 0.000 1.305 114 Y CB 0.155 38.563 38.460 -0.088 0.000 1.045 114 Y HN 0.085 nan 8.280 nan 0.000 0.514 115 L N -1.323 119.940 121.223 0.067 0.000 2.554 115 L HA 0.128 4.471 4.340 0.006 0.000 0.225 115 L C 0.155 177.035 176.870 0.017 0.000 1.104 115 L CA 0.032 54.897 54.840 0.042 0.000 0.866 115 L CB 0.266 42.344 42.059 0.032 0.000 1.047 115 L HN -0.137 nan 8.230 nan 0.000 0.468 116 V N 0.533 120.443 119.914 -0.007 0.000 2.472 116 V HA 0.182 4.305 4.120 0.006 0.000 0.290 116 V C 0.563 176.646 176.094 -0.019 0.000 1.037 116 V CA -0.894 61.396 62.300 -0.015 0.000 0.908 116 V CB 1.790 33.596 31.823 -0.028 0.000 0.985 116 V HN 0.142 nan 8.190 nan 0.000 0.454 117 K N 2.312 122.709 120.400 -0.005 0.000 2.213 117 K HA 0.025 4.348 4.320 0.006 0.000 0.243 117 K C 0.802 177.398 176.600 -0.006 0.000 1.085 117 K CA 0.204 56.492 56.287 0.002 0.000 0.818 117 K CB 0.012 32.517 32.500 0.009 0.000 1.106 117 K HN 0.812 nan 8.250 nan 0.000 0.520 118 N N 1.225 119.929 118.700 0.006 0.000 2.525 118 N HA -0.159 4.585 4.740 0.006 0.000 0.283 118 N C -0.971 174.544 175.510 0.008 0.000 1.259 118 N CA 0.411 53.466 53.050 0.008 0.000 0.689 118 N CB -0.250 38.239 38.487 0.003 0.000 0.899 118 N HN 0.507 nan 8.380 nan 0.000 0.541 119 E N 1.439 121.655 120.200 0.026 0.000 2.651 119 E HA 0.116 4.470 4.350 0.006 0.000 0.208 119 E C -0.440 176.183 176.600 0.039 0.000 0.997 119 E CA -0.191 56.233 56.400 0.040 0.000 1.020 119 E CB 0.286 30.032 29.700 0.075 0.000 1.052 119 E HN 0.514 nan 8.360 nan 0.000 0.465 120 D N -0.546 119.870 120.400 0.028 0.000 3.069 120 D HA -0.095 4.548 4.640 0.006 0.000 0.199 120 D C 0.637 176.954 176.300 0.027 0.000 1.029 120 D CA 0.690 54.705 54.000 0.025 0.000 0.869 120 D CB -1.104 39.714 40.800 0.029 0.000 1.035 120 D HN 0.474 nan 8.370 nan 0.000 0.453 121 G N -1.029 107.786 108.800 0.025 0.000 2.148 121 G HA2 -0.205 3.758 3.960 0.006 0.000 0.203 121 G HA3 -0.205 3.758 3.960 0.006 0.000 0.203 121 G C 0.211 175.131 174.900 0.033 0.000 0.993 121 G CA 0.168 45.283 45.100 0.025 0.000 0.661 121 G HN 0.471 nan 8.290 nan 0.000 0.518 122 V N 0.894 120.833 119.914 0.042 0.000 2.713 122 V HA 0.937 5.060 4.120 0.006 0.000 0.307 122 V C 0.550 176.684 176.094 0.067 0.000 1.052 122 V CA 0.188 62.524 62.300 0.060 0.000 0.967 122 V CB 1.639 33.510 31.823 0.079 0.000 1.019 122 V HN 1.523 nan 8.190 nan 0.000 0.459 123 S N 2.432 118.182 115.700 0.084 0.000 2.627 123 S HA 0.428 4.901 4.470 0.006 0.000 0.268 123 S C -0.095 174.564 174.600 0.098 0.000 1.130 123 S CA -0.713 57.547 58.200 0.099 0.000 0.819 123 S CB 1.039 64.273 63.200 0.058 0.000 1.100 123 S HN 0.291 nan 8.310 nan 0.000 0.465 124 I N 1.576 122.211 120.570 0.108 0.000 2.830 124 I HA -0.005 4.168 4.170 0.006 0.000 0.263 124 I C 2.337 178.458 176.117 0.008 0.000 1.230 124 I CA 0.893 62.217 61.300 0.039 0.000 1.480 124 I CB -1.646 36.361 38.000 0.011 0.000 1.095 124 I HN 0.757 nan 8.210 nan 0.000 0.455 125 S N 1.328 117.044 115.700 0.028 0.000 2.402 125 S HA -0.185 4.289 4.470 0.006 0.000 0.233 125 S C 2.261 176.867 174.600 0.010 0.000 1.030 125 S CA 1.374 59.584 58.200 0.016 0.000 1.003 125 S CB -0.110 63.102 63.200 0.021 0.000 0.813 125 S HN 0.579 nan 8.310 nan 0.000 0.477 126 A N 1.404 124.231 122.820 0.012 0.000 1.933 126 A HA -0.046 4.277 4.320 0.006 0.000 0.218 126 A C 1.909 179.487 177.584 -0.010 0.000 1.175 126 A CA 1.062 53.102 52.037 0.005 0.000 0.628 126 A CB -0.508 18.496 19.000 0.006 0.000 0.814 126 A HN 0.408 nan 8.150 nan 0.000 0.444 127 L N 0.685 121.887 121.223 -0.034 0.000 2.131 127 L HA -0.166 4.177 4.340 0.006 0.000 0.210 127 L C 2.374 179.239 176.870 -0.009 0.000 1.092 127 L CA 1.855 56.661 54.840 -0.057 0.000 0.759 127 L CB -1.714 40.261 42.059 -0.141 0.000 0.903 127 L HN 0.627 nan 8.230 nan 0.000 0.435 128 N N 0.765 119.464 118.700 -0.001 0.000 2.106 128 N HA -0.172 4.572 4.740 0.006 0.000 0.188 128 N C 1.940 177.477 175.510 0.045 0.000 1.029 128 N CA 1.050 54.112 53.050 0.021 0.000 0.848 128 N CB 0.084 38.578 38.487 0.011 0.000 1.007 128 N HN 0.313 nan 8.380 nan 0.000 0.423 129 L N 0.474 121.723 121.223 0.043 0.000 2.265 129 L HA -0.100 4.243 4.340 0.006 0.000 0.215 129 L C 2.634 179.564 176.870 0.099 0.000 1.117 129 L CA 0.634 55.512 54.840 0.063 0.000 0.782 129 L CB -0.254 41.835 42.059 0.051 0.000 0.914 129 L HN 0.323 nan 8.230 nan 0.000 0.441 130 M N 0.073 119.729 119.600 0.094 0.000 2.171 130 M HA -0.139 4.344 4.480 0.006 0.000 0.260 130 M C 1.813 178.232 176.300 0.198 0.000 1.087 130 M CA 1.784 57.175 55.300 0.151 0.000 1.154 130 M CB -0.087 32.564 32.600 0.085 0.000 1.331 130 M HN 0.197 nan 8.290 nan 0.000 0.431 131 N N -0.164 118.628 118.700 0.155 0.000 2.205 131 N HA -0.199 4.544 4.740 0.006 0.000 0.186 131 N C 0.834 176.462 175.510 0.197 0.000 1.015 131 N CA 1.187 54.350 53.050 0.189 0.000 0.862 131 N CB 0.034 38.620 38.487 0.165 0.000 0.986 131 N HN 0.375 nan 8.380 nan 0.000 0.429 132 Q N 0.392 120.283 119.800 0.151 0.000 2.220 132 Q HA 0.131 4.474 4.340 0.006 0.000 0.205 132 Q C -0.806 175.274 176.000 0.132 0.000 0.865 132 Q CA -0.013 55.872 55.803 0.137 0.000 0.960 132 Q CB 0.296 29.089 28.738 0.092 0.000 1.097 132 Q HN 0.260 nan 8.270 nan 0.000 0.493 133 D N 0.493 120.985 120.400 0.154 0.000 2.414 133 D HA -0.061 4.582 4.640 0.006 0.000 0.242 133 D C 0.821 177.185 176.300 0.107 0.000 1.129 133 D CA 0.167 54.259 54.000 0.154 0.000 0.885 133 D CB 0.988 41.943 40.800 0.258 0.000 1.198 133 D HN 0.044 nan 8.370 nan 0.000 0.437 134 K N 2.458 122.913 120.400 0.092 0.000 2.144 134 K HA -0.185 4.138 4.320 0.006 0.000 0.209 134 K C 1.788 178.405 176.600 0.029 0.000 1.047 134 K CA 1.385 57.720 56.287 0.081 0.000 0.927 134 K CB 0.017 32.563 32.500 0.077 0.000 0.716 134 K HN 0.358 nan 8.250 nan 0.000 0.454 135 V N 1.388 121.245 119.914 -0.095 0.000 2.287 135 V HA -0.268 3.856 4.120 0.006 0.000 0.248 135 V C 2.262 178.202 176.094 -0.258 0.000 1.053 135 V CA 1.835 63.945 62.300 -0.317 0.000 1.027 135 V CB -0.316 30.951 31.823 -0.927 0.000 0.646 135 V HN 0.361 nan 8.190 nan 0.000 0.447 136 L N -1.263 119.819 121.223 -0.235 0.000 2.240 136 L HA -0.078 4.265 4.340 0.006 0.000 0.211 136 L C 2.495 179.356 176.870 -0.015 0.000 1.106 136 L CA 0.688 55.414 54.840 -0.189 0.000 0.793 136 L CB -0.414 41.553 42.059 -0.153 0.000 0.927 136 L HN 0.302 nan 8.230 nan 0.000 0.446 137 M N -0.331 119.308 119.600 0.064 0.000 2.213 137 M HA -0.197 4.286 4.480 0.006 0.000 0.263 137 M C 2.096 178.398 176.300 0.003 0.000 1.062 137 M CA 1.360 56.744 55.300 0.140 0.000 1.105 137 M CB -0.857 31.861 32.600 0.197 0.000 1.385 137 M HN 0.151 nan 8.290 nan 0.000 0.417 138 E N 0.511 120.757 120.200 0.077 0.000 2.160 138 E HA -0.124 4.229 4.350 0.006 0.000 0.195 138 E C 1.890 178.526 176.600 0.060 0.000 0.991 138 E CA 1.752 58.242 56.400 0.149 0.000 0.810 138 E CB -0.059 29.662 29.700 0.035 0.000 0.742 138 E HN 0.370 nan 8.360 nan 0.000 0.466 139 S N -0.420 115.240 115.700 -0.066 0.000 2.383 139 S HA -0.168 4.305 4.470 0.006 0.000 0.229 139 S C 1.512 176.013 174.600 -0.165 0.000 1.030 139 S CA 1.260 59.395 58.200 -0.108 0.000 1.002 139 S CB -0.604 62.530 63.200 -0.110 0.000 0.829 139 S HN 0.482 nan 8.310 nan 0.000 0.467 140 W N 0.759 121.968 121.300 -0.153 0.000 2.321 140 W HA -0.203 4.460 4.660 0.005 0.000 0.306 140 W C 1.842 178.206 176.519 -0.259 0.000 1.217 140 W CA 0.684 57.863 57.345 -0.276 0.000 1.257 140 W CB -0.733 28.469 29.460 -0.430 0.000 1.145 140 W HN 0.380 nan 8.180 nan 0.000 0.509 141 Y N -1.426 118.982 120.300 0.180 0.000 2.483 141 Y HA -0.187 4.366 4.550 0.006 0.000 0.291 141 Y C 1.610 177.373 175.900 -0.229 0.000 1.143 141 Y CA 1.069 59.141 58.100 -0.045 0.000 1.289 141 Y CB -0.731 37.639 38.460 -0.151 0.000 0.983 141 Y HN 0.116 nan 8.280 nan 0.000 0.556 142 H N -1.859 117.262 119.070 0.086 0.000 2.652 142 H HA 0.058 4.617 4.556 0.005 0.000 0.274 142 H C 1.608 176.950 175.328 0.022 0.000 1.021 142 H CA -0.146 55.919 56.048 0.028 0.000 1.187 142 H CB 0.279 30.021 29.762 -0.032 0.000 1.505 142 H HN 0.157 nan 8.280 nan 0.000 0.530 143 L N 1.361 122.659 121.223 0.126 0.000 2.046 143 L HA -0.144 4.199 4.340 0.006 0.000 0.208 143 L C 2.299 179.212 176.870 0.073 0.000 1.077 143 L CA 1.859 56.763 54.840 0.106 0.000 0.747 143 L CB -0.403 41.758 42.059 0.169 0.000 0.896 143 L HN 0.131 nan 8.230 nan 0.000 0.432 144 K N -0.499 119.935 120.400 0.057 0.000 2.057 144 K HA -0.194 4.129 4.320 0.006 0.000 0.207 144 K C 1.623 178.241 176.600 0.030 0.000 1.049 144 K CA 1.852 58.160 56.287 0.034 0.000 0.931 144 K CB -0.349 32.163 32.500 0.019 0.000 0.714 144 K HN 0.380 nan 8.250 nan 0.000 0.440 145 D N 0.575 120.996 120.400 0.035 0.000 2.178 145 D HA -0.090 4.554 4.640 0.006 0.000 0.202 145 D C 1.744 178.069 176.300 0.042 0.000 0.974 145 D CA 1.184 55.206 54.000 0.037 0.000 0.841 145 D CB -0.067 40.765 40.800 0.052 0.000 0.953 145 D HN 0.351 nan 8.370 nan 0.000 0.478 146 A N 0.508 123.359 122.820 0.052 0.000 1.930 146 A HA -0.107 4.216 4.320 0.006 0.000 0.217 146 A C 2.490 180.091 177.584 0.028 0.000 1.175 146 A CA 0.955 53.016 52.037 0.039 0.000 0.627 146 A CB -0.560 18.463 19.000 0.039 0.000 0.815 146 A HN 0.140 nan 8.150 nan 0.000 0.443 147 V N -0.006 119.925 119.914 0.028 0.000 2.307 147 V HA -0.215 3.908 4.120 0.006 0.000 0.245 147 V C 2.512 178.616 176.094 0.016 0.000 1.045 147 V CA 1.881 64.193 62.300 0.021 0.000 1.024 147 V CB -0.676 31.160 31.823 0.021 0.000 0.651 147 V HN 0.558 nan 8.190 nan 0.000 0.449 148 L N -0.382 120.851 121.223 0.016 0.000 2.179 148 L HA -0.045 4.298 4.340 0.006 0.000 0.208 148 L C 1.737 178.614 176.870 0.011 0.000 1.096 148 L CA 1.254 56.101 54.840 0.012 0.000 0.779 148 L CB -0.345 41.720 42.059 0.009 0.000 0.922 148 L HN 0.376 nan 8.230 nan 0.000 0.443 149 D N -0.742 119.668 120.400 0.015 0.000 2.441 149 D HA 0.221 4.864 4.640 0.006 0.000 0.210 149 D C 0.908 177.216 176.300 0.014 0.000 1.102 149 D CA 0.797 54.805 54.000 0.014 0.000 0.840 149 D CB 1.058 41.868 40.800 0.016 0.000 0.990 149 D HN 0.237 nan 8.370 nan 0.000 0.505 150 G N 0.364 109.173 108.800 0.016 0.000 2.758 150 G HA2 0.336 4.299 3.960 0.006 0.000 0.686 150 G HA3 0.336 4.299 3.960 0.006 0.000 0.686 150 G C 0.262 175.173 174.900 0.018 0.000 1.389 150 G CA -0.353 44.757 45.100 0.016 0.000 0.845 150 G HN 0.811 nan 8.290 nan 0.000 0.572 151 G N -1.422 107.389 108.800 0.018 0.000 2.555 151 G HA2 0.389 4.352 3.960 0.006 0.000 0.686 151 G HA3 0.389 4.352 3.960 0.006 0.000 0.686 151 G C -0.716 174.197 174.900 0.021 0.000 1.275 151 G CA 0.013 45.125 45.100 0.020 0.000 0.871 151 G HN 1.740 nan 8.290 nan 0.000 0.603 152 I N 1.881 122.467 120.570 0.026 0.000 2.353 152 I HA 0.412 4.585 4.170 0.006 0.000 0.293 152 I C -0.903 175.231 176.117 0.028 0.000 0.992 152 I CA -2.178 59.140 61.300 0.030 0.000 1.268 152 I CB 1.805 39.836 38.000 0.053 0.000 1.387 152 I HN 0.285 nan 8.210 nan 0.000 0.478 153 P HA -0.248 nan 4.420 nan 0.000 0.214 153 P C 1.824 179.110 177.300 -0.024 0.000 1.169 153 P CA 1.555 64.660 63.100 0.010 0.000 0.908 153 P CB 0.032 31.713 31.700 -0.032 0.000 0.791 154 F N 0.606 120.504 119.950 -0.087 0.000 2.091 154 F HA -0.255 4.275 4.527 0.006 0.000 0.299 154 F C 1.910 177.685 175.800 -0.043 0.000 1.103 154 F CA 1.858 59.837 58.000 -0.034 0.000 1.228 154 F CB -1.014 37.990 39.000 0.007 0.000 0.984 154 F HN -0.076 nan 8.300 nan 0.000 0.477 155 N N -0.022 118.754 118.700 0.126 0.000 2.166 155 N HA -0.198 4.545 4.740 0.006 0.000 0.186 155 N C 1.508 176.939 175.510 -0.133 0.000 1.019 155 N CA 1.310 54.379 53.050 0.031 0.000 0.856 155 N CB -0.242 38.293 38.487 0.080 0.000 0.993 155 N HN 0.381 nan 8.380 nan 0.000 0.426 156 K N 0.502 120.789 120.400 -0.188 0.000 2.365 156 K HA 0.054 4.378 4.320 0.006 0.000 0.199 156 K C 1.739 177.988 176.600 -0.585 0.000 1.045 156 K CA 0.597 56.731 56.287 -0.255 0.000 0.962 156 K CB 0.184 32.608 32.500 -0.127 0.000 0.759 156 K HN 0.163 nan 8.250 nan 0.000 0.469 157 A N -0.209 122.086 122.820 -0.874 0.000 1.997 157 A HA 0.039 4.362 4.320 0.006 0.000 0.212 157 A C 1.109 178.052 177.584 -1.068 0.000 1.178 157 A CA 0.547 51.831 52.037 -1.254 0.000 0.698 157 A CB -0.020 18.147 19.000 -1.387 0.000 0.842 157 A HN 0.258 nan 8.150 nan 0.000 0.458 158 Y N -1.251 118.700 120.300 -0.580 0.000 2.500 158 Y HA 0.379 4.933 4.550 0.006 0.000 0.246 158 Y C 1.711 177.479 175.900 -0.220 0.000 1.146 158 Y CA 0.010 57.850 58.100 -0.433 0.000 1.230 158 Y CB 0.520 38.578 38.460 -0.670 0.000 1.214 158 Y HN 0.373 nan 8.280 nan 0.000 0.526 159 G N 1.710 110.453 108.800 -0.094 0.000 2.187 159 G HA2 -0.330 3.633 3.960 0.006 0.000 0.261 159 G HA3 -0.330 3.633 3.960 0.006 0.000 0.261 159 G C 0.129 175.053 174.900 0.040 0.000 1.000 159 G CA 1.023 46.108 45.100 -0.025 0.000 0.718 159 G HN 0.434 nan 8.290 nan 0.000 0.519 160 M N -2.106 117.545 119.600 0.085 0.000 2.644 160 M HA 0.686 5.169 4.480 0.006 0.000 0.273 160 M C 0.183 176.620 176.300 0.229 0.000 1.253 160 M CA -0.379 55.006 55.300 0.142 0.000 0.852 160 M CB 1.007 33.701 32.600 0.156 0.000 1.708 160 M HN 0.543 nan 8.290 nan 0.000 0.471 161 T N -0.622 114.073 114.554 0.234 0.000 2.766 161 T HA 0.544 4.897 4.350 0.006 0.000 0.295 161 T C 1.117 176.026 174.700 0.348 0.000 1.024 161 T CA -0.005 62.255 62.100 0.267 0.000 1.018 161 T CB 0.931 69.923 68.868 0.208 0.000 1.002 161 T HN 0.854 nan 8.240 nan 0.000 0.532 162 A N 0.765 123.668 122.820 0.139 0.000 1.930 162 A HA 0.079 4.403 4.320 0.006 0.000 0.217 162 A C 1.906 179.520 177.584 0.050 0.000 1.175 162 A CA 1.255 53.142 52.037 -0.250 0.000 0.627 162 A CB -1.188 17.289 19.000 -0.871 0.000 0.815 162 A HN 0.900 nan 8.150 nan 0.000 0.443 163 F N 0.967 120.940 119.950 0.039 0.000 2.046 163 F HA -0.223 4.307 4.527 0.005 0.000 0.297 163 F C 2.144 178.017 175.800 0.121 0.000 1.123 163 F CA 2.452 60.512 58.000 0.100 0.000 1.199 163 F CB -0.439 38.587 39.000 0.043 0.000 0.972 163 F HN 0.346 nan 8.300 nan 0.000 0.474 164 E N -0.790 119.568 120.200 0.264 0.000 2.033 164 E HA -0.328 4.025 4.350 0.006 0.000 0.199 164 E C 2.076 178.670 176.600 -0.011 0.000 1.011 164 E CA 1.997 58.477 56.400 0.132 0.000 0.815 164 E CB -0.720 29.106 29.700 0.210 0.000 0.755 164 E HN 0.631 nan 8.360 nan 0.000 0.451 165 Y N 1.200 121.484 120.300 -0.027 0.000 2.139 165 Y HA -0.377 4.176 4.550 0.005 0.000 0.282 165 Y C 2.285 178.090 175.900 -0.159 0.000 1.179 165 Y CA 2.119 60.156 58.100 -0.104 0.000 1.161 165 Y CB -0.214 38.185 38.460 -0.101 0.000 0.970 165 Y HN 0.237 nan 8.280 nan 0.000 0.511 166 H N -0.905 118.111 119.070 -0.091 0.000 2.321 166 H HA -0.208 4.351 4.556 0.005 0.000 0.295 166 H C 2.396 177.561 175.328 -0.272 0.000 1.102 166 H CA 1.612 57.560 56.048 -0.166 0.000 1.266 166 H CB -0.973 28.589 29.762 -0.334 0.000 1.363 166 H HN 0.556 nan 8.280 nan 0.000 0.492 167 G N -0.193 108.483 108.800 -0.208 0.000 2.442 167 G HA2 -0.286 3.677 3.960 0.006 0.000 0.219 167 G HA3 -0.286 3.677 3.960 0.006 0.000 0.219 167 G C 1.925 176.699 174.900 -0.211 0.000 1.141 167 G CA 1.703 46.681 45.100 -0.204 0.000 0.763 167 G HN 0.568 nan 8.290 nan 0.000 0.554 168 T N -3.003 111.361 114.554 -0.317 0.000 3.085 168 T HA 0.037 4.391 4.350 0.006 0.000 0.263 168 T C 0.625 175.093 174.700 -0.387 0.000 1.127 168 T CA 1.068 62.957 62.100 -0.352 0.000 1.103 168 T CB 0.198 68.807 68.868 -0.433 0.000 0.921 168 T HN 0.081 nan 8.240 nan 0.000 0.510 169 D N 1.747 121.896 120.400 -0.418 0.000 2.412 169 D HA 0.306 4.949 4.640 0.006 0.000 0.276 169 D C -1.878 174.404 176.300 -0.030 0.000 1.196 169 D CA -2.296 51.568 54.000 -0.226 0.000 0.905 169 D CB 1.959 42.605 40.800 -0.257 0.000 1.081 169 D HN 0.052 nan 8.370 nan 0.000 0.502 170 P HA -0.150 nan 4.420 nan 0.000 0.218 170 P C 1.508 178.836 177.300 0.046 0.000 1.149 170 P CA 0.494 63.598 63.100 0.006 0.000 0.817 170 P CB 0.651 32.345 31.700 -0.010 0.000 0.785 171 R N -0.840 119.703 120.500 0.071 0.000 2.073 171 R HA -0.158 4.185 4.340 0.006 0.000 0.234 171 R C 2.292 178.678 176.300 0.143 0.000 1.134 171 R CA 1.341 57.498 56.100 0.095 0.000 0.952 171 R CB -0.874 29.489 30.300 0.105 0.000 0.850 171 R HN 0.047 nan 8.270 nan 0.000 0.433 172 F N 2.042 122.026 119.950 0.057 0.000 2.171 172 F HA -0.169 4.361 4.527 0.006 0.000 0.300 172 F C 1.959 177.845 175.800 0.144 0.000 1.090 172 F CA 1.930 59.983 58.000 0.088 0.000 1.293 172 F CB -0.686 38.368 39.000 0.089 0.000 1.013 172 F HN 0.111 nan 8.300 nan 0.000 0.486 173 N N 0.729 119.397 118.700 -0.054 0.000 2.104 173 N HA -0.265 4.479 4.740 0.006 0.000 0.190 173 N C 2.009 177.505 175.510 -0.023 0.000 1.024 173 N CA 1.904 54.938 53.050 -0.026 0.000 0.853 173 N CB -0.418 38.108 38.487 0.065 0.000 1.008 173 N HN 0.414 nan 8.380 nan 0.000 0.424 174 K N -0.188 120.206 120.400 -0.010 0.000 2.097 174 K HA -0.061 4.262 4.320 0.006 0.000 0.206 174 K C 1.697 178.288 176.600 -0.016 0.000 1.049 174 K CA 1.000 57.288 56.287 0.002 0.000 0.933 174 K CB -0.102 32.406 32.500 0.015 0.000 0.717 174 K HN 0.055 nan 8.250 nan 0.000 0.442 175 V N 1.143 121.034 119.914 -0.039 0.000 2.307 175 V HA -0.225 3.898 4.120 0.006 0.000 0.245 175 V C 2.055 178.106 176.094 -0.072 0.000 1.045 175 V CA 1.952 64.234 62.300 -0.029 0.000 1.024 175 V CB -0.563 31.282 31.823 0.036 0.000 0.651 175 V HN 0.380 nan 8.190 nan 0.000 0.449 176 F N 1.660 121.386 119.950 -0.373 0.000 2.161 176 F HA -0.201 4.331 4.527 0.008 0.000 0.300 176 F C 2.255 177.968 175.800 -0.145 0.000 1.089 176 F CA 1.971 59.779 58.000 -0.320 0.000 1.282 176 F CB -0.293 38.392 39.000 -0.524 0.000 1.010 176 F HN 0.211 nan 8.300 nan 0.000 0.485 177 N N 0.713 119.364 118.700 -0.082 0.000 2.216 177 N HA -0.149 4.594 4.740 0.006 0.000 0.183 177 N C 1.793 177.228 175.510 -0.125 0.000 1.017 177 N CA 1.187 54.167 53.050 -0.117 0.000 0.861 177 N CB -0.416 38.081 38.487 0.016 0.000 0.986 177 N HN 0.240 nan 8.380 nan 0.000 0.428 178 K N 1.017 121.369 120.400 -0.081 0.000 2.057 178 K HA 0.007 4.330 4.320 0.006 0.000 0.206 178 K C 1.875 178.441 176.600 -0.057 0.000 1.050 178 K CA 1.472 57.733 56.287 -0.043 0.000 0.935 178 K CB -0.844 31.645 32.500 -0.018 0.000 0.715 178 K HN 0.129 nan 8.250 nan 0.000 0.439 179 G N 0.328 109.061 108.800 -0.112 0.000 2.404 179 G HA2 -0.178 3.786 3.960 0.006 0.000 0.215 179 G HA3 -0.178 3.786 3.960 0.006 0.000 0.215 179 G C 1.386 176.226 174.900 -0.100 0.000 1.174 179 G CA 0.909 45.947 45.100 -0.103 0.000 0.780 179 G HN 0.187 nan 8.290 nan 0.000 0.537 180 M N 1.242 120.693 119.600 -0.250 0.000 2.175 180 M HA 0.007 4.490 4.480 0.006 0.000 0.264 180 M C 2.752 179.078 176.300 0.042 0.000 1.063 180 M CA 1.352 56.560 55.300 -0.153 0.000 1.119 180 M CB -1.095 31.254 32.600 -0.418 0.000 1.377 180 M HN 0.371 nan 8.290 nan 0.000 0.415 181 S N 0.464 116.160 115.700 -0.007 0.000 2.355 181 S HA -0.158 4.315 4.470 0.006 0.000 0.222 181 S C 1.511 176.167 174.600 0.094 0.000 1.031 181 S CA 1.679 59.909 58.200 0.050 0.000 0.993 181 S CB -0.132 63.081 63.200 0.023 0.000 0.859 181 S HN 0.343 nan 8.310 nan 0.000 0.453 182 D N -0.012 120.442 120.400 0.089 0.000 2.144 182 D HA -0.076 4.568 4.640 0.006 0.000 0.199 182 D C 1.771 178.194 176.300 0.204 0.000 0.984 182 D CA 1.259 55.330 54.000 0.118 0.000 0.834 182 D CB -0.508 40.344 40.800 0.087 0.000 0.955 182 D HN 0.698 nan 8.370 nan 0.000 0.465 183 H N -0.490 118.643 119.070 0.106 0.000 2.326 183 H HA -0.077 4.481 4.556 0.003 0.000 0.301 183 H C 2.117 177.646 175.328 0.335 0.000 1.081 183 H CA 1.334 57.486 56.048 0.173 0.000 1.334 183 H CB 0.220 30.033 29.762 0.085 0.000 1.385 183 H HN 0.017 nan 8.280 nan 0.000 0.504 184 S N -0.534 115.352 115.700 0.310 0.000 2.359 184 S HA -0.162 4.312 4.470 0.006 0.000 0.224 184 S C 2.122 176.758 174.600 0.060 0.000 1.035 184 S CA 1.947 60.233 58.200 0.144 0.000 1.018 184 S CB -0.474 62.797 63.200 0.117 0.000 0.876 184 S HN 0.548 nan 8.310 nan 0.000 0.448 185 T N 2.526 117.140 114.554 0.100 0.000 2.652 185 T HA -0.039 4.315 4.350 0.006 0.000 0.267 185 T C 1.742 176.514 174.700 0.120 0.000 1.039 185 T CA 1.731 63.880 62.100 0.083 0.000 1.153 185 T CB -0.481 68.441 68.868 0.089 0.000 0.863 185 T HN 0.414 nan 8.240 nan 0.000 0.428 186 I N 0.957 121.643 120.570 0.193 0.000 2.264 186 I HA -0.191 3.982 4.170 0.006 0.000 0.248 186 I C 2.596 178.901 176.117 0.313 0.000 1.111 186 I CA 1.170 62.639 61.300 0.281 0.000 1.382 186 I CB -0.487 37.712 38.000 0.332 0.000 1.060 186 I HN 0.275 nan 8.210 nan 0.000 0.418 187 T N 0.064 114.763 114.554 0.241 0.000 2.942 187 T HA -0.036 4.317 4.350 0.006 0.000 0.265 187 T C 1.908 176.627 174.700 0.031 0.000 1.062 187 T CA 0.805 63.018 62.100 0.188 0.000 1.139 187 T CB 0.026 68.969 68.868 0.125 0.000 0.883 187 T HN 0.099 nan 8.240 nan 0.000 0.468 188 M N 1.406 121.001 119.600 -0.008 0.000 2.099 188 M HA 0.036 4.519 4.480 0.006 0.000 0.262 188 M C 2.184 178.479 176.300 -0.010 0.000 1.067 188 M CA 1.412 56.691 55.300 -0.035 0.000 1.124 188 M CB -0.933 31.632 32.600 -0.059 0.000 1.353 188 M HN 0.157 nan 8.290 nan 0.000 0.410 189 K N 0.070 120.481 120.400 0.019 0.000 2.044 189 K HA -0.273 4.051 4.320 0.006 0.000 0.210 189 K C 2.086 178.677 176.600 -0.013 0.000 1.049 189 K CA 1.984 58.283 56.287 0.020 0.000 0.927 189 K CB -0.049 32.491 32.500 0.066 0.000 0.713 189 K HN -0.038 nan 8.250 nan 0.000 0.443 190 K N 1.105 121.472 120.400 -0.055 0.000 2.026 190 K HA -0.059 4.264 4.320 0.006 0.000 0.208 190 K C 1.890 178.405 176.600 -0.142 0.000 1.048 190 K CA 1.501 57.661 56.287 -0.212 0.000 0.929 190 K CB -0.262 31.896 32.500 -0.570 0.000 0.713 190 K HN 0.249 nan 8.250 nan 0.000 0.439 191 I N 0.166 120.688 120.570 -0.080 0.000 2.208 191 I HA -0.258 3.916 4.170 0.006 0.000 0.245 191 I C 1.434 177.598 176.117 0.080 0.000 1.097 191 I CA 0.775 62.066 61.300 -0.016 0.000 1.363 191 I CB -0.233 37.771 38.000 0.007 0.000 1.051 191 I HN 0.099 nan 8.210 nan 0.000 0.413 192 L N 0.296 121.571 121.223 0.086 0.000 2.650 192 L HA -0.046 4.298 4.340 0.006 0.000 0.235 192 L C 1.770 178.684 176.870 0.072 0.000 1.149 192 L CA 1.392 56.316 54.840 0.140 0.000 0.887 192 L CB -0.865 41.251 42.059 0.095 0.000 1.021 192 L HN 0.213 nan 8.230 nan 0.000 0.441 193 E N -2.304 117.909 120.200 0.021 0.000 2.490 193 E HA 0.039 4.392 4.350 0.006 0.000 0.209 193 E C 1.419 178.011 176.600 -0.013 0.000 0.971 193 E CA 0.821 57.214 56.400 -0.011 0.000 0.988 193 E CB 0.583 30.255 29.700 -0.048 0.000 1.029 193 E HN 0.490 nan 8.360 nan 0.000 0.496 194 T N -2.690 111.867 114.554 0.006 0.000 2.992 194 T HA 0.050 4.403 4.350 0.006 0.000 0.255 194 T C -0.048 174.688 174.700 0.059 0.000 0.938 194 T CA -0.453 61.651 62.100 0.006 0.000 0.895 194 T CB -0.141 68.708 68.868 -0.032 0.000 1.221 194 T HN 0.035 nan 8.240 nan 0.000 0.512 195 Y N 3.041 123.301 120.300 -0.066 0.000 2.310 195 Y HA 0.555 5.107 4.550 0.004 0.000 0.326 195 Y C 1.343 177.186 175.900 -0.094 0.000 1.151 195 Y CA -0.130 57.903 58.100 -0.111 0.000 1.195 195 Y CB 2.106 40.441 38.460 -0.208 0.000 1.210 195 Y HN 0.188 nan 8.280 nan 0.000 0.483 196 T N -0.501 113.576 114.554 -0.795 0.000 2.971 196 T HA 0.148 4.501 4.350 0.006 0.000 0.252 196 T C 1.761 175.903 174.700 -0.930 0.000 1.022 196 T CA 0.406 62.132 62.100 -0.625 0.000 0.980 196 T CB -0.272 68.423 68.868 -0.289 0.000 1.044 196 T HN 0.763 nan 8.240 nan 0.000 0.501 197 G N 0.485 108.231 108.800 -1.757 0.000 2.621 197 G HA2 -0.061 3.902 3.960 0.006 0.000 0.215 197 G HA3 -0.061 3.902 3.960 0.006 0.000 0.215 197 G C 0.890 175.391 174.900 -0.665 0.000 1.127 197 G CA 0.336 44.791 45.100 -1.076 0.000 0.747 197 G HN 0.590 nan 8.290 nan 0.000 0.561 198 F N 0.286 119.878 119.950 -0.598 0.000 2.317 198 F HA 0.163 4.692 4.527 0.003 0.000 0.293 198 F C 1.385 176.754 175.800 -0.718 0.000 1.085 198 F CA -0.330 57.312 58.000 -0.596 0.000 1.390 198 F CB 0.181 38.707 39.000 -0.789 0.000 1.077 198 F HN 0.102 nan 8.300 nan 0.000 0.517 199 E N 0.897 120.798 120.200 -0.498 0.000 2.585 199 E HA 0.109 4.462 4.350 0.006 0.000 0.252 199 E C 1.028 177.542 176.600 -0.143 0.000 0.981 199 E CA 0.789 57.040 56.400 -0.247 0.000 0.943 199 E CB 0.097 29.790 29.700 -0.012 0.000 0.923 199 E HN 0.501 nan 8.360 nan 0.000 0.486 200 G N 3.002 111.756 108.800 -0.076 0.000 2.157 200 G HA2 -0.281 3.683 3.960 0.006 0.000 0.239 200 G HA3 -0.281 3.683 3.960 0.006 0.000 0.239 200 G C 0.156 175.023 174.900 -0.054 0.000 0.982 200 G CA -0.364 44.708 45.100 -0.048 0.000 0.650 200 G HN 0.415 nan 8.290 nan 0.000 0.527 201 L N 0.557 121.734 121.223 -0.078 0.000 2.371 201 L HA 0.392 4.735 4.340 0.006 0.000 0.272 201 L C 1.885 178.728 176.870 -0.044 0.000 1.124 201 L CA -0.105 54.702 54.840 -0.055 0.000 0.816 201 L CB 1.125 43.154 42.059 -0.050 0.000 1.129 201 L HN 0.375 nan 8.230 nan 0.000 0.448 202 K N 0.595 120.976 120.400 -0.032 0.000 2.137 202 K HA 0.079 4.402 4.320 0.006 0.000 0.202 202 K C 0.393 176.973 176.600 -0.033 0.000 1.052 202 K CA 0.392 56.662 56.287 -0.027 0.000 0.961 202 K CB 0.196 32.682 32.500 -0.022 0.000 0.741 202 K HN 0.545 nan 8.250 nan 0.000 0.452 203 S N 0.328 116.007 115.700 -0.035 0.000 2.541 203 S HA 0.609 5.082 4.470 0.006 0.000 0.271 203 S C -1.464 173.114 174.600 -0.037 0.000 1.133 203 S CA -1.109 57.068 58.200 -0.039 0.000 0.876 203 S CB 2.034 65.215 63.200 -0.032 0.000 1.105 203 S HN 0.175 nan 8.310 nan 0.000 0.470 204 L N 2.226 123.420 121.223 -0.050 0.000 2.470 204 L HA 0.797 5.140 4.340 0.006 0.000 0.268 204 L C -1.352 175.499 176.870 -0.031 0.000 0.964 204 L CA -0.610 54.208 54.840 -0.037 0.000 0.839 204 L CB 1.952 43.959 42.059 -0.087 0.000 1.276 204 L HN 0.852 nan 8.230 nan 0.000 0.403 205 V N 4.245 124.160 119.914 0.002 0.000 2.417 205 V HA 0.528 4.652 4.120 0.006 0.000 0.291 205 V C -1.079 175.054 176.094 0.064 0.000 1.024 205 V CA -0.321 61.987 62.300 0.014 0.000 0.861 205 V CB 1.682 33.491 31.823 -0.022 0.000 0.985 205 V HN 0.892 nan 8.190 nan 0.000 0.436 206 D N 5.494 125.945 120.400 0.084 0.000 2.396 206 D HA 0.330 4.973 4.640 0.006 0.000 0.225 206 D C -0.323 176.053 176.300 0.127 0.000 1.121 206 D CA -0.021 54.057 54.000 0.131 0.000 0.853 206 D CB 1.391 42.262 40.800 0.117 0.000 1.043 206 D HN 0.394 nan 8.370 nan 0.000 0.500 207 V N 3.687 123.654 119.914 0.087 0.000 2.555 207 V HA 0.439 4.563 4.120 0.006 0.000 0.286 207 V C 1.538 177.645 176.094 0.022 0.000 1.044 207 V CA 0.374 62.740 62.300 0.110 0.000 1.026 207 V CB 0.992 32.819 31.823 0.007 0.000 0.981 207 V HN 0.905 nan 8.190 nan 0.000 0.480 208 G N 4.157 112.972 108.800 0.026 0.000 2.221 208 G HA2 -0.197 3.766 3.960 0.006 0.000 0.265 208 G HA3 -0.197 3.766 3.960 0.006 0.000 0.265 208 G C 0.866 175.783 174.900 0.028 0.000 1.041 208 G CA 0.277 45.380 45.100 0.006 0.000 0.807 208 G HN 1.348 nan 8.290 nan 0.000 0.502 209 G N -0.627 108.195 108.800 0.036 0.000 2.848 209 G HA2 0.477 4.440 3.960 0.006 0.000 0.208 209 G HA3 0.477 4.440 3.960 0.006 0.000 0.208 209 G C 1.826 176.758 174.900 0.054 0.000 1.152 209 G CA 1.488 46.618 45.100 0.049 0.000 0.789 209 G HN 2.018 nan 8.290 nan 0.000 0.531 210 G N 0.080 108.901 108.800 0.036 0.000 2.629 210 G HA2 -0.422 3.541 3.960 0.006 0.000 0.313 210 G HA3 -0.422 3.541 3.960 0.006 0.000 0.313 210 G C 1.312 176.247 174.900 0.058 0.000 1.217 210 G CA 1.181 46.300 45.100 0.031 0.000 0.994 210 G HN 0.593 nan 8.290 nan 0.000 0.549 211 T N 1.691 116.295 114.554 0.083 0.000 3.072 211 T HA 0.342 4.695 4.350 0.006 0.000 0.266 211 T C 2.011 176.902 174.700 0.318 0.000 1.127 211 T CA 2.212 64.395 62.100 0.138 0.000 1.107 211 T CB -1.006 67.939 68.868 0.128 0.000 0.910 211 T HN 2.598 nan 8.240 nan 0.000 0.513 212 G N -0.003 108.926 108.800 0.214 0.000 2.137 212 G HA2 -0.189 3.774 3.960 0.006 0.000 0.237 212 G HA3 -0.189 3.774 3.960 0.006 0.000 0.237 212 G C 0.930 175.732 174.900 -0.163 0.000 1.002 212 G CA 0.298 45.480 45.100 0.135 0.000 0.702 212 G HN 0.750 nan 8.290 nan 0.000 0.515 213 A N -0.896 121.871 122.820 -0.088 0.000 1.969 213 A HA 0.336 4.659 4.320 0.006 0.000 0.218 213 A C 2.523 179.966 177.584 -0.235 0.000 1.169 213 A CA 2.332 54.249 52.037 -0.200 0.000 0.635 213 A CB -0.179 18.811 19.000 -0.016 0.000 0.810 213 A HN 1.065 nan 8.150 nan 0.000 0.445 214 V N -0.398 119.423 119.914 -0.155 0.000 2.244 214 V HA -0.212 3.911 4.120 0.006 0.000 0.244 214 V C 2.340 178.284 176.094 -0.250 0.000 1.042 214 V CA 2.021 64.229 62.300 -0.153 0.000 1.006 214 V CB -0.522 31.274 31.823 -0.045 0.000 0.641 214 V HN 0.593 nan 8.190 nan 0.000 0.446 215 I N 0.680 121.105 120.570 -0.240 0.000 2.493 215 I HA -0.220 3.953 4.170 0.006 0.000 0.254 215 I C 2.219 178.137 176.117 -0.333 0.000 1.160 215 I CA 1.615 62.742 61.300 -0.289 0.000 1.445 215 I CB -0.655 37.221 38.000 -0.206 0.000 1.086 215 I HN 0.409 nan 8.210 nan 0.000 0.433 216 N N -0.715 117.721 118.700 -0.440 0.000 2.084 216 N HA -0.222 4.521 4.740 0.006 0.000 0.190 216 N C 1.732 177.054 175.510 -0.313 0.000 1.030 216 N CA 1.974 54.717 53.050 -0.511 0.000 0.849 216 N CB -0.081 37.799 38.487 -1.012 0.000 1.012 216 N HN 0.319 nan 8.380 nan 0.000 0.423 217 T N 1.313 115.697 114.554 -0.283 0.000 2.746 217 T HA -0.041 4.313 4.350 0.006 0.000 0.267 217 T C 1.954 176.536 174.700 -0.196 0.000 1.039 217 T CA 0.960 62.941 62.100 -0.199 0.000 1.142 217 T CB -0.089 68.680 68.868 -0.166 0.000 0.866 217 T HN 0.246 nan 8.240 nan 0.000 0.444 218 I N 0.381 120.782 120.570 -0.281 0.000 2.252 218 I HA -0.116 4.057 4.170 0.006 0.000 0.245 218 I C 2.435 178.474 176.117 -0.130 0.000 1.102 218 I CA 0.773 61.887 61.300 -0.309 0.000 1.385 218 I CB -0.340 37.226 38.000 -0.724 0.000 1.064 218 I HN 0.085 nan 8.210 nan 0.000 0.414 219 V N 0.246 120.055 119.914 -0.175 0.000 2.343 219 V HA -0.266 3.857 4.120 0.006 0.000 0.247 219 V C 2.546 178.596 176.094 -0.073 0.000 1.051 219 V CA 2.111 64.348 62.300 -0.105 0.000 1.036 219 V CB -0.332 31.415 31.823 -0.126 0.000 0.654 219 V HN 0.383 nan 8.190 nan 0.000 0.451 220 S N -0.701 114.936 115.700 -0.104 0.000 2.383 220 S HA -0.277 4.196 4.470 0.006 0.000 0.229 220 S C 1.991 176.511 174.600 -0.133 0.000 1.030 220 S CA 2.039 60.181 58.200 -0.098 0.000 1.002 220 S CB -0.261 62.881 63.200 -0.096 0.000 0.829 220 S HN 0.616 nan 8.310 nan 0.000 0.467 221 K N -0.030 120.263 120.400 -0.178 0.000 2.116 221 K HA -0.014 4.310 4.320 0.006 0.000 0.203 221 K C -0.479 175.788 176.600 -0.555 0.000 1.052 221 K CA 0.808 56.856 56.287 -0.398 0.000 0.952 221 K CB 0.113 32.301 32.500 -0.520 0.000 0.729 221 K HN 0.356 nan 8.250 nan 0.000 0.446 222 Y N 0.106 120.339 120.300 -0.112 0.000 2.837 222 Y HA 0.306 4.859 4.550 0.006 0.000 0.356 222 Y C -2.225 173.619 175.900 -0.093 0.000 1.035 222 Y CA -2.653 55.391 58.100 -0.093 0.000 1.165 222 Y CB 1.328 39.730 38.460 -0.096 0.000 1.147 222 Y HN 0.112 nan 8.280 nan 0.000 0.628 223 P HA -0.229 nan 4.420 nan 0.000 0.218 223 P C 1.970 179.274 177.300 0.005 0.000 1.146 223 P CA 2.013 65.109 63.100 -0.006 0.000 0.813 223 P CB 0.237 31.923 31.700 -0.023 0.000 0.778 224 T N -1.684 112.886 114.554 0.026 0.000 2.778 224 T HA -0.143 4.211 4.350 0.006 0.000 0.269 224 T C 0.785 175.488 174.700 0.005 0.000 1.050 224 T CA 0.783 62.894 62.100 0.019 0.000 1.137 224 T CB -1.113 67.777 68.868 0.036 0.000 0.860 224 T HN -0.045 nan 8.240 nan 0.000 0.468 225 I N 1.328 121.901 120.570 0.005 0.000 2.581 225 I HA 0.274 4.447 4.170 0.006 0.000 0.288 225 I C 0.385 176.476 176.117 -0.043 0.000 1.047 225 I CA -0.611 60.670 61.300 -0.032 0.000 1.374 225 I CB 0.891 38.850 38.000 -0.069 0.000 1.423 225 I HN -0.005 nan 8.210 nan 0.000 0.549 226 K N 4.829 125.201 120.400 -0.047 0.000 2.347 226 K HA 0.350 4.674 4.320 0.006 0.000 0.262 226 K C -0.007 176.556 176.600 -0.061 0.000 1.052 226 K CA -0.276 55.983 56.287 -0.046 0.000 0.946 226 K CB 1.468 33.948 32.500 -0.033 0.000 1.220 226 K HN 0.864 nan 8.250 nan 0.000 0.450 227 G N 2.875 111.627 108.800 -0.080 0.000 2.444 227 G HA2 0.488 4.451 3.960 0.006 0.000 0.268 227 G HA3 0.488 4.451 3.960 0.006 0.000 0.268 227 G C -0.237 174.613 174.900 -0.084 0.000 1.203 227 G CA -0.552 44.488 45.100 -0.099 0.000 0.835 227 G HN 0.510 nan 8.290 nan 0.000 0.543 228 I N 1.366 121.896 120.570 -0.065 0.000 2.447 228 I HA 0.189 4.362 4.170 0.006 0.000 0.287 228 I C -0.312 175.806 176.117 0.001 0.000 1.023 228 I CA -0.596 60.686 61.300 -0.031 0.000 1.083 228 I CB 2.112 40.114 38.000 0.003 0.000 1.245 228 I HN 0.495 nan 8.210 nan 0.000 0.434 229 N N 6.660 125.353 118.700 -0.013 0.000 2.500 229 N HA 0.252 4.995 4.740 0.006 0.000 0.236 229 N C -1.387 174.234 175.510 0.185 0.000 1.022 229 N CA -0.391 52.696 53.050 0.063 0.000 0.935 229 N CB 0.761 39.274 38.487 0.044 0.000 1.147 229 N HN 0.349 nan 8.380 nan 0.000 0.512 230 F N 3.780 123.743 119.950 0.020 0.000 2.415 230 F HA 0.462 4.992 4.527 0.005 0.000 0.348 230 F C -0.177 175.628 175.800 0.009 0.000 1.119 230 F CA -0.217 57.793 58.000 0.016 0.000 1.069 230 F CB 0.901 39.894 39.000 -0.012 0.000 1.124 230 F HN 0.436 nan 8.300 nan 0.000 0.472 231 D N 3.568 123.513 120.400 -0.758 0.000 2.738 231 D HA 0.276 4.919 4.640 0.006 0.000 0.308 231 D C -1.190 174.752 176.300 -0.596 0.000 1.311 231 D CA -0.451 53.194 54.000 -0.591 0.000 0.799 231 D CB 1.533 42.191 40.800 -0.238 0.000 1.332 231 D HN 0.477 nan 8.370 nan 0.000 0.441 232 L N 1.834 122.832 121.223 -0.375 0.000 2.483 232 L HA 0.138 4.481 4.340 0.006 0.000 0.276 232 L C -1.259 175.463 176.870 -0.247 0.000 1.213 232 L CA -1.041 53.639 54.840 -0.267 0.000 0.843 232 L CB 0.262 42.212 42.059 -0.181 0.000 1.107 232 L HN 0.340 nan 8.230 nan 0.000 0.487 233 P HA -0.240 nan 4.420 nan 0.000 0.215 233 P C 1.458 178.730 177.300 -0.048 0.000 1.163 233 P CA 1.591 64.659 63.100 -0.054 0.000 0.894 233 P CB -0.162 31.552 31.700 0.023 0.000 0.791 234 H N -1.359 117.712 119.070 0.002 0.000 2.489 234 H HA -0.026 4.533 4.556 0.006 0.000 0.293 234 H C 1.400 176.726 175.328 -0.004 0.000 1.066 234 H CA 1.060 57.114 56.048 0.010 0.000 1.305 234 H CB -0.952 28.836 29.762 0.043 0.000 1.386 234 H HN 0.017 nan 8.280 nan 0.000 0.551 235 V N 1.347 120.952 119.914 -0.515 0.000 2.500 235 V HA -0.126 3.998 4.120 0.006 0.000 0.243 235 V C 2.825 178.810 176.094 -0.183 0.000 1.039 235 V CA 0.635 62.737 62.300 -0.331 0.000 1.053 235 V CB -0.178 31.429 31.823 -0.361 0.000 0.695 235 V HN 0.266 nan 8.190 nan 0.000 0.463 236 I N 1.031 121.491 120.570 -0.183 0.000 2.315 236 I HA -0.199 3.974 4.170 0.006 0.000 0.248 236 I C 2.640 178.659 176.117 -0.164 0.000 1.117 236 I CA 1.722 62.924 61.300 -0.163 0.000 1.404 236 I CB -1.132 36.799 38.000 -0.115 0.000 1.071 236 I HN 0.601 nan 8.210 nan 0.000 0.419 237 E N 1.653 121.792 120.200 -0.101 0.000 2.273 237 E HA -0.264 4.090 4.350 0.006 0.000 0.198 237 E C 0.781 177.333 176.600 -0.081 0.000 1.002 237 E CA 1.919 58.278 56.400 -0.068 0.000 0.828 237 E CB -0.109 29.580 29.700 -0.019 0.000 0.747 237 E HN 0.618 nan 8.360 nan 0.000 0.491 238 D N 0.107 120.449 120.400 -0.096 0.000 2.474 238 D HA 0.203 4.846 4.640 0.006 0.000 0.213 238 D C 0.499 176.720 176.300 -0.132 0.000 1.120 238 D CA 0.267 54.214 54.000 -0.089 0.000 0.836 238 D CB -0.263 40.507 40.800 -0.049 0.000 1.019 238 D HN 0.290 nan 8.370 nan 0.000 0.507 239 A N 2.407 125.104 122.820 -0.204 0.000 2.609 239 A HA 0.297 4.620 4.320 0.006 0.000 0.232 239 A C -1.811 175.608 177.584 -0.275 0.000 1.041 239 A CA -0.399 51.477 52.037 -0.270 0.000 0.753 239 A CB -0.380 18.282 19.000 -0.565 0.000 0.966 239 A HN 0.141 nan 8.150 nan 0.000 0.510 240 P HA 0.253 nan 4.420 nan 0.000 0.276 240 P C -0.525 176.566 177.300 -0.347 0.000 1.252 240 P CA -0.391 62.521 63.100 -0.314 0.000 0.802 240 P CB 0.819 32.277 31.700 -0.403 0.000 1.035 241 S N 0.544 116.067 115.700 -0.296 0.000 2.525 241 S HA 0.423 4.896 4.470 0.006 0.000 0.278 241 S C -0.684 173.748 174.600 -0.281 0.000 1.234 241 S CA -0.114 58.011 58.200 -0.126 0.000 1.058 241 S CB -0.092 63.077 63.200 -0.051 0.000 0.983 241 S HN 0.296 nan 8.310 nan 0.000 0.495 242 Y N 2.457 122.801 120.300 0.074 0.000 2.361 242 Y HA 0.376 4.929 4.550 0.006 0.000 0.337 242 Y C -2.191 173.697 175.900 -0.020 0.000 0.965 242 Y CA -2.436 55.670 58.100 0.011 0.000 1.091 242 Y CB 1.455 39.906 38.460 -0.015 0.000 1.182 242 Y HN 0.457 nan 8.280 nan 0.000 0.450 243 P HA 0.109 nan 4.420 nan 0.000 0.267 243 P C 0.689 178.013 177.300 0.039 0.000 1.209 243 P CA 0.912 64.049 63.100 0.061 0.000 0.763 243 P CB 1.043 32.769 31.700 0.043 0.000 0.816 244 G N 1.598 110.406 108.800 0.013 0.000 2.157 244 G HA2 -0.162 3.802 3.960 0.006 0.000 0.239 244 G HA3 -0.162 3.802 3.960 0.006 0.000 0.239 244 G C -0.231 174.647 174.900 -0.037 0.000 0.982 244 G CA -0.124 44.967 45.100 -0.013 0.000 0.650 244 G HN 0.571 nan 8.290 nan 0.000 0.527 245 V N 0.652 120.547 119.914 -0.032 0.000 2.531 245 V HA 0.620 4.744 4.120 0.006 0.000 0.301 245 V C -0.065 175.952 176.094 -0.129 0.000 1.034 245 V CA -0.846 61.395 62.300 -0.098 0.000 0.865 245 V CB 1.963 33.714 31.823 -0.121 0.000 0.995 245 V HN 0.358 nan 8.190 nan 0.000 0.424 246 E N 3.811 123.932 120.200 -0.132 0.000 2.151 246 E HA 0.372 4.725 4.350 0.006 0.000 0.275 246 E C -1.069 175.461 176.600 -0.116 0.000 0.936 246 E CA -0.705 55.648 56.400 -0.077 0.000 0.777 246 E CB 0.878 30.568 29.700 -0.017 0.000 1.108 246 E HN 0.721 nan 8.360 nan 0.000 0.401 247 H N 2.479 121.588 119.070 0.065 0.000 2.502 247 H HA 0.351 4.910 4.556 0.005 0.000 0.327 247 H C -0.668 174.703 175.328 0.072 0.000 1.099 247 H CA -0.396 55.691 56.048 0.066 0.000 1.323 247 H CB 1.615 31.406 29.762 0.047 0.000 1.450 247 H HN 0.184 nan 8.280 nan 0.000 0.502 248 V N 2.629 122.676 119.914 0.223 0.000 2.524 248 V HA 0.295 4.418 4.120 0.006 0.000 0.297 248 V C 0.541 176.714 176.094 0.132 0.000 1.035 248 V CA -0.984 61.446 62.300 0.217 0.000 0.867 248 V CB 1.856 33.865 31.823 0.310 0.000 1.004 248 V HN 0.944 nan 8.190 nan 0.000 0.426 249 G N 2.383 111.207 108.800 0.041 0.000 2.372 249 G HA2 0.732 4.695 3.960 0.006 0.000 0.283 249 G HA3 0.732 4.695 3.960 0.006 0.000 0.283 249 G C 0.113 174.971 174.900 -0.070 0.000 1.177 249 G CA 0.352 45.382 45.100 -0.116 0.000 0.842 249 G HN 1.230 nan 8.290 nan 0.000 0.503 250 G N 0.234 108.844 108.800 -0.318 0.000 2.427 250 G HA2 0.435 4.398 3.960 0.006 0.000 0.306 250 G HA3 0.435 4.398 3.960 0.006 0.000 0.306 250 G C -2.081 172.773 174.900 -0.077 0.000 1.280 250 G CA -0.519 44.582 45.100 0.002 0.000 0.837 250 G HN 0.633 nan 8.290 nan 0.000 0.482 251 D N 0.423 120.969 120.400 0.243 0.000 2.481 251 D HA 0.291 4.935 4.640 0.006 0.000 0.246 251 D C 1.711 178.206 176.300 0.325 0.000 1.109 251 D CA -0.675 53.449 54.000 0.207 0.000 0.845 251 D CB 1.478 42.392 40.800 0.190 0.000 1.160 251 D HN 0.527 nan 8.370 nan 0.000 0.534 252 M N 1.658 121.409 119.600 0.252 0.000 2.446 252 M HA -0.031 4.452 4.480 0.006 0.000 0.263 252 M C 0.252 176.480 176.300 -0.119 0.000 1.066 252 M CA 1.215 56.564 55.300 0.081 0.000 1.087 252 M CB -0.343 32.140 32.600 -0.196 0.000 1.406 252 M HN 0.125 nan 8.290 nan 0.000 0.459 253 F N 0.203 120.189 119.950 0.059 0.000 2.710 253 F HA 0.069 4.599 4.527 0.006 0.000 0.298 253 F C 1.951 177.789 175.800 0.063 0.000 1.137 253 F CA 0.289 58.321 58.000 0.053 0.000 1.444 253 F CB -0.034 38.960 39.000 -0.010 0.000 1.111 253 F HN -0.022 nan 8.300 nan 0.000 0.580 254 V N -1.549 118.495 119.914 0.217 0.000 2.490 254 V HA 0.130 4.254 4.120 0.006 0.000 0.238 254 V C 0.526 176.677 176.094 0.095 0.000 1.056 254 V CA 1.021 63.411 62.300 0.150 0.000 1.075 254 V CB 0.139 32.047 31.823 0.143 0.000 0.746 254 V HN 0.251 nan 8.190 nan 0.000 0.479 255 S N -0.961 114.782 115.700 0.072 0.000 2.565 255 S HA 0.632 5.105 4.470 0.006 0.000 0.274 255 S C -1.567 172.922 174.600 -0.186 0.000 1.144 255 S CA -0.656 57.532 58.200 -0.020 0.000 0.849 255 S CB 1.810 65.004 63.200 -0.011 0.000 1.103 255 S HN -0.013 nan 8.310 nan 0.000 0.455 256 I N 2.060 122.468 120.570 -0.272 0.000 2.441 256 I HA 0.582 4.756 4.170 0.006 0.000 0.295 256 I C -2.357 173.500 176.117 -0.434 0.000 0.994 256 I CA -2.108 58.857 61.300 -0.560 0.000 1.144 256 I CB 1.259 39.047 38.000 -0.353 0.000 1.314 256 I HN 0.518 nan 8.210 nan 0.000 0.445 257 P HA 0.027 nan 4.420 nan 0.000 0.266 257 P C -0.741 176.456 177.300 -0.171 0.000 1.193 257 P CA -0.223 62.717 63.100 -0.266 0.000 0.770 257 P CB 0.330 31.905 31.700 -0.208 0.000 0.836 258 K N 1.833 122.169 120.400 -0.106 0.000 2.412 258 K HA 0.533 4.856 4.320 0.006 0.000 0.281 258 K C 0.026 176.588 176.600 -0.063 0.000 1.027 258 K CA 0.225 56.465 56.287 -0.078 0.000 0.989 258 K CB 0.531 32.996 32.500 -0.059 0.000 0.935 258 K HN 0.578 nan 8.250 nan 0.000 0.475 259 A N 2.550 125.338 122.820 -0.054 0.000 2.608 259 A HA 0.288 4.611 4.320 0.006 0.000 0.292 259 A C -0.296 177.272 177.584 -0.028 0.000 1.066 259 A CA -0.720 51.294 52.037 -0.038 0.000 0.676 259 A CB 0.859 19.838 19.000 -0.035 0.000 1.277 259 A HN 0.573 nan 8.150 nan 0.000 0.413 260 D N 0.317 120.705 120.400 -0.021 0.000 2.219 260 D HA 0.342 4.986 4.640 0.006 0.000 0.205 260 D C 0.801 177.104 176.300 0.005 0.000 0.970 260 D CA 2.301 56.293 54.000 -0.013 0.000 0.851 260 D CB 0.212 41.003 40.800 -0.015 0.000 0.943 260 D HN 0.906 nan 8.370 nan 0.000 0.488 261 A N -0.565 122.263 122.820 0.014 0.000 2.556 261 A HA 0.652 4.975 4.320 0.006 0.000 0.294 261 A C -1.412 176.204 177.584 0.052 0.000 1.091 261 A CA -0.622 51.441 52.037 0.043 0.000 0.704 261 A CB 1.690 20.725 19.000 0.059 0.000 1.300 261 A HN -0.102 nan 8.150 nan 0.000 0.406 262 V N 1.083 121.038 119.914 0.069 0.000 2.531 262 V HA 0.524 4.647 4.120 0.006 0.000 0.301 262 V C -1.327 174.837 176.094 0.116 0.000 1.034 262 V CA -0.321 62.020 62.300 0.068 0.000 0.865 262 V CB 1.532 33.375 31.823 0.032 0.000 0.995 262 V HN 0.793 nan 8.190 nan 0.000 0.424 263 F N 4.719 124.646 119.950 -0.038 0.000 2.388 263 F HA 0.610 5.141 4.527 0.005 0.000 0.358 263 F C 0.408 176.150 175.800 -0.096 0.000 1.122 263 F CA -0.540 57.427 58.000 -0.054 0.000 1.056 263 F CB 1.795 40.798 39.000 0.005 0.000 1.155 263 F HN 0.545 nan 8.300 nan 0.000 0.461 264 M N 3.726 122.957 119.600 -0.615 0.000 2.119 264 M HA 0.238 4.721 4.480 0.006 0.000 0.230 264 M C -0.126 175.737 176.300 -0.728 0.000 1.199 264 M CA 0.921 55.913 55.300 -0.513 0.000 1.142 264 M CB -0.121 32.252 32.600 -0.379 0.000 1.151 264 M HN 0.463 nan 8.290 nan 0.000 0.439 265 K N -0.075 119.844 120.400 -0.802 0.000 6.320 265 K HA -0.180 4.143 4.320 0.006 0.000 0.744 265 K C -1.820 174.567 176.600 -0.354 0.000 1.766 265 K CA 0.721 56.534 56.287 -0.790 0.000 1.669 265 K CB -1.333 30.524 32.500 -1.072 0.000 2.014 265 K HN 0.576 nan 8.250 nan 0.000 0.322 266 W N 3.492 124.657 121.300 -0.224 0.000 5.361 266 W HA -0.283 4.379 4.660 0.002 0.000 0.385 266 W C 0.256 176.848 176.519 0.121 0.000 1.458 266 W CA 0.597 57.822 57.345 -0.200 0.000 0.922 266 W CB -2.253 27.139 29.460 -0.113 0.000 2.606 266 W HN 0.543 nan 8.180 nan 0.000 1.450 267 I N -1.842 118.926 120.570 0.331 0.000 3.518 267 I HA -0.071 4.102 4.170 0.006 0.000 0.260 267 I C 2.295 178.779 176.117 0.612 0.000 1.148 267 I CA 0.731 62.261 61.300 0.384 0.000 1.440 267 I CB -1.421 36.627 38.000 0.079 0.000 1.485 267 I HN -0.001 nan 8.210 nan 0.000 0.456 268 C N 1.531 121.173 119.300 0.570 0.000 2.403 268 C HA -0.212 4.251 4.460 0.006 0.000 0.277 268 C C 2.716 178.093 174.990 0.645 0.000 1.248 268 C CA 1.646 61.086 59.018 0.703 0.000 1.762 268 C CB -1.997 26.124 27.740 0.634 0.000 2.014 268 C HN 0.642 nan 8.230 nan 0.000 0.486 269 H N -0.996 118.311 119.070 0.396 0.000 2.559 269 H HA 0.038 4.598 4.556 0.006 0.000 0.273 269 H C 1.159 176.602 175.328 0.193 0.000 1.000 269 H CA 0.789 56.998 56.048 0.269 0.000 1.195 269 H CB -0.281 29.624 29.762 0.238 0.000 1.368 269 H HN 0.328 nan 8.280 nan 0.000 0.592 270 D N -0.309 120.236 120.400 0.243 0.000 2.339 270 D HA 0.010 4.653 4.640 0.006 0.000 0.217 270 D C -0.375 175.782 176.300 -0.239 0.000 1.050 270 D CA 0.240 54.137 54.000 -0.172 0.000 0.856 270 D CB 0.309 40.902 40.800 -0.345 0.000 0.922 270 D HN 0.416 nan 8.370 nan 0.000 0.518 271 W N 1.147 122.622 121.300 0.291 0.000 2.936 271 W HA 0.188 4.851 4.660 0.005 0.000 0.338 271 W C 0.535 177.215 176.519 0.269 0.000 1.121 271 W CA -0.934 56.624 57.345 0.355 0.000 1.209 271 W CB 1.251 31.055 29.460 0.573 0.000 1.420 271 W HN -0.287 nan 8.180 nan 0.000 0.516 272 S N 0.467 116.465 115.700 0.497 0.000 2.598 272 S HA -0.046 4.427 4.470 0.006 0.000 0.256 272 S C 0.841 175.557 174.600 0.193 0.000 1.350 272 S CA 0.277 58.619 58.200 0.236 0.000 0.984 272 S CB 0.982 64.244 63.200 0.102 0.000 0.930 272 S HN 0.434 nan 8.310 nan 0.000 0.577 273 D N 1.073 121.515 120.400 0.070 0.000 2.117 273 D HA -0.136 4.507 4.640 0.006 0.000 0.197 273 D C 2.085 178.382 176.300 -0.005 0.000 0.987 273 D CA 1.861 55.877 54.000 0.026 0.000 0.829 273 D CB -0.401 40.391 40.800 -0.013 0.000 0.961 273 D HN 0.939 nan 8.370 nan 0.000 0.460 274 E N 0.192 120.363 120.200 -0.048 0.000 2.106 274 E HA -0.202 4.151 4.350 0.006 0.000 0.192 274 E C 1.754 178.357 176.600 0.004 0.000 0.984 274 E CA 0.939 57.299 56.400 -0.067 0.000 0.806 274 E CB -0.356 29.269 29.700 -0.125 0.000 0.750 274 E HN 0.312 nan 8.360 nan 0.000 0.458 275 H N 0.692 119.837 119.070 0.125 0.000 2.357 275 H HA -0.014 4.545 4.556 0.005 0.000 0.301 275 H C 2.352 177.591 175.328 -0.148 0.000 1.082 275 H CA 1.154 57.322 56.048 0.200 0.000 1.342 275 H CB -0.713 29.306 29.762 0.429 0.000 1.389 275 H HN 0.311 nan 8.280 nan 0.000 0.511 276 C N 0.761 119.991 119.300 -0.118 0.000 2.413 276 C HA -0.122 4.341 4.460 0.006 0.000 0.276 276 C C 3.086 177.600 174.990 -0.792 0.000 1.248 276 C CA 0.564 59.104 59.018 -0.797 0.000 1.742 276 C CB -1.221 26.435 27.740 -0.139 0.000 2.017 276 C HN 0.432 nan 8.230 nan 0.000 0.481 277 L N 0.439 121.488 121.223 -0.290 0.000 2.042 277 L HA -0.218 4.126 4.340 0.006 0.000 0.210 277 L C 2.674 179.454 176.870 -0.149 0.000 1.076 277 L CA 1.646 56.390 54.840 -0.160 0.000 0.749 277 L CB -0.632 41.388 42.059 -0.065 0.000 0.893 277 L HN 0.417 nan 8.230 nan 0.000 0.432 278 K N 0.332 120.666 120.400 -0.110 0.000 2.002 278 K HA -0.213 4.111 4.320 0.006 0.000 0.209 278 K C 2.042 178.637 176.600 -0.009 0.000 1.048 278 K CA 2.032 58.338 56.287 0.031 0.000 0.930 278 K CB -0.186 32.476 32.500 0.271 0.000 0.714 278 K HN 0.328 nan 8.250 nan 0.000 0.438 279 F N -0.576 119.307 119.950 -0.112 0.000 2.558 279 F HA 0.043 4.573 4.527 0.006 0.000 0.298 279 F C 1.503 177.276 175.800 -0.046 0.000 1.119 279 F CA 0.083 57.944 58.000 -0.231 0.000 1.451 279 F CB -0.494 38.146 39.000 -0.601 0.000 1.091 279 F HN -0.087 nan 8.300 nan 0.000 0.563 280 L N 0.964 122.147 121.223 -0.066 0.000 2.156 280 L HA -0.013 4.331 4.340 0.006 0.000 0.208 280 L C 2.269 179.334 176.870 0.326 0.000 1.095 280 L CA 1.342 56.296 54.840 0.191 0.000 0.770 280 L CB -1.067 41.053 42.059 0.103 0.000 0.914 280 L HN 0.138 nan 8.230 nan 0.000 0.439 281 K N -0.892 119.615 120.400 0.178 0.000 2.103 281 K HA -0.081 4.242 4.320 0.006 0.000 0.204 281 K C 1.766 178.485 176.600 0.198 0.000 1.052 281 K CA 0.938 57.328 56.287 0.172 0.000 0.945 281 K CB -0.057 32.486 32.500 0.071 0.000 0.722 281 K HN 0.273 nan 8.250 nan 0.000 0.443 282 N N 0.727 119.517 118.700 0.151 0.000 2.244 282 N HA -0.129 4.615 4.740 0.006 0.000 0.183 282 N C 1.694 177.272 175.510 0.113 0.000 1.016 282 N CA 0.911 54.025 53.050 0.106 0.000 0.866 282 N CB -0.463 38.066 38.487 0.069 0.000 0.980 282 N HN 0.184 nan 8.380 nan 0.000 0.430 283 C N 0.045 119.461 119.300 0.194 0.000 2.440 283 C HA -0.070 4.393 4.460 0.006 0.000 0.278 283 C C 2.465 177.611 174.990 0.260 0.000 1.295 283 C CA -0.116 59.027 59.018 0.208 0.000 1.738 283 C CB -1.206 26.707 27.740 0.288 0.000 1.987 283 C HN 0.421 nan 8.230 nan 0.000 0.492 284 Y N 2.074 122.487 120.300 0.188 0.000 2.070 284 Y HA -0.212 4.341 4.550 0.005 0.000 0.279 284 Y C 2.359 178.230 175.900 -0.048 0.000 1.134 284 Y CA 2.112 60.194 58.100 -0.031 0.000 1.113 284 Y CB -0.639 37.671 38.460 -0.250 0.000 0.981 284 Y HN 0.384 nan 8.280 nan 0.000 0.487 285 E N -0.203 120.019 120.200 0.036 0.000 2.171 285 E HA -0.235 4.118 4.350 0.006 0.000 0.197 285 E C 2.055 178.599 176.600 -0.093 0.000 0.997 285 E CA 1.003 57.377 56.400 -0.044 0.000 0.810 285 E CB -0.344 29.379 29.700 0.038 0.000 0.738 285 E HN 0.552 nan 8.360 nan 0.000 0.467 286 A N 0.458 123.240 122.820 -0.064 0.000 2.206 286 A HA 0.061 4.384 4.320 0.006 0.000 0.211 286 A C 0.903 178.434 177.584 -0.087 0.000 1.158 286 A CA 0.341 52.333 52.037 -0.075 0.000 0.761 286 A CB -0.040 18.914 19.000 -0.076 0.000 0.801 286 A HN 0.048 nan 8.150 nan 0.000 0.473 287 L N 0.466 121.613 121.223 -0.126 0.000 2.352 287 L HA 0.396 4.740 4.340 0.006 0.000 0.269 287 L C -2.131 174.643 176.870 -0.160 0.000 1.034 287 L CA -2.446 52.321 54.840 -0.121 0.000 0.806 287 L CB 1.699 43.700 42.059 -0.096 0.000 1.244 287 L HN 0.052 nan 8.230 nan 0.000 0.447 288 P HA 0.163 nan 4.420 nan 0.000 0.278 288 P C -0.574 176.661 177.300 -0.109 0.000 1.266 288 P CA -0.449 62.593 63.100 -0.095 0.000 0.807 288 P CB 0.975 32.642 31.700 -0.056 0.000 1.094 289 D N -0.131 120.216 120.400 -0.088 0.000 2.203 289 D HA -0.186 4.458 4.640 0.006 0.000 0.199 289 D C 0.409 176.685 176.300 -0.038 0.000 0.997 289 D CA 1.696 55.653 54.000 -0.072 0.000 0.863 289 D CB -0.466 40.309 40.800 -0.041 0.000 0.928 289 D HN 0.380 nan 8.370 nan 0.000 0.458 290 N N -0.423 118.263 118.700 -0.023 0.000 2.535 290 N HA 0.330 5.073 4.740 0.006 0.000 0.294 290 N C -0.179 175.341 175.510 0.018 0.000 1.408 290 N CA -0.192 52.862 53.050 0.007 0.000 0.927 290 N CB 1.288 39.779 38.487 0.007 0.000 1.276 290 N HN 0.038 nan 8.380 nan 0.000 0.505 291 G N 0.280 109.090 108.800 0.017 0.000 2.511 291 G HA2 0.636 4.599 3.960 0.006 0.000 0.316 291 G HA3 0.636 4.599 3.960 0.006 0.000 0.316 291 G C -0.631 174.345 174.900 0.127 0.000 1.210 291 G CA -0.512 44.615 45.100 0.045 0.000 0.969 291 G HN 0.262 nan 8.290 nan 0.000 0.492 292 K N -1.517 118.961 120.400 0.129 0.000 2.546 292 K HA 0.600 4.924 4.320 0.006 0.000 0.264 292 K C -1.734 174.924 176.600 0.097 0.000 0.937 292 K CA -0.894 55.489 56.287 0.160 0.000 0.833 292 K CB 2.251 34.802 32.500 0.086 0.000 1.378 292 K HN 0.262 nan 8.250 nan 0.000 0.432 293 V N 3.497 123.428 119.914 0.029 0.000 2.394 293 V HA 0.366 4.489 4.120 0.006 0.000 0.282 293 V C -0.199 175.727 176.094 -0.280 0.000 1.031 293 V CA -0.707 61.510 62.300 -0.137 0.000 0.881 293 V CB 0.970 32.613 31.823 -0.300 0.000 0.982 293 V HN 0.646 nan 8.190 nan 0.000 0.451 294 I N 5.607 126.057 120.570 -0.200 0.000 2.307 294 I HA 0.347 4.521 4.170 0.006 0.000 0.289 294 I C -0.384 175.494 176.117 -0.398 0.000 1.021 294 I CA -0.526 60.628 61.300 -0.243 0.000 1.224 294 I CB 1.362 39.363 38.000 0.002 0.000 1.376 294 I HN 0.278 nan 8.210 nan 0.000 0.470 295 V N 5.698 125.271 119.914 -0.568 0.000 2.370 295 V HA 0.554 4.678 4.120 0.006 0.000 0.279 295 V C 0.514 176.303 176.094 -0.508 0.000 1.029 295 V CA -0.569 61.367 62.300 -0.606 0.000 0.870 295 V CB 1.352 32.732 31.823 -0.738 0.000 0.984 295 V HN 0.820 nan 8.190 nan 0.000 0.451 296 A N 5.037 127.528 122.820 -0.547 0.000 2.273 296 A HA 0.806 5.129 4.320 0.006 0.000 0.320 296 A C -0.110 177.318 177.584 -0.260 0.000 1.358 296 A CA -0.411 51.372 52.037 -0.423 0.000 0.910 296 A CB 0.310 18.978 19.000 -0.553 0.000 1.159 296 A HN 0.779 nan 8.150 nan 0.000 0.526 297 E N 0.749 120.911 120.200 -0.064 0.000 2.445 297 E HA 0.292 4.646 4.350 0.006 0.000 0.279 297 E C -1.115 175.660 176.600 0.292 0.000 1.018 297 E CA -0.482 56.023 56.400 0.176 0.000 0.816 297 E CB 1.704 31.543 29.700 0.232 0.000 1.356 297 E HN 0.574 nan 8.360 nan 0.000 0.462 298 C N 1.030 120.548 119.300 0.363 0.000 2.520 298 C HA 0.512 4.975 4.460 0.006 0.000 0.376 298 C C 0.487 175.728 174.990 0.418 0.000 1.268 298 C CA -0.215 59.036 59.018 0.389 0.000 2.414 298 C CB -0.319 27.598 27.740 0.294 0.000 2.521 298 C HN 0.383 nan 8.230 nan 0.000 0.618 299 I N 2.727 123.488 120.570 0.319 0.000 2.498 299 I HA 0.304 4.477 4.170 0.006 0.000 0.290 299 I C -0.684 175.509 176.117 0.126 0.000 1.032 299 I CA -0.537 60.875 61.300 0.186 0.000 1.073 299 I CB 1.492 39.371 38.000 -0.202 0.000 1.251 299 I HN 0.322 nan 8.210 nan 0.000 0.426 300 L N 9.400 130.695 121.223 0.120 0.000 2.292 300 L HA 0.548 4.892 4.340 0.006 0.000 0.284 300 L C -2.189 174.713 176.870 0.053 0.000 1.065 300 L CA -1.736 53.154 54.840 0.084 0.000 0.806 300 L CB 0.741 42.838 42.059 0.065 0.000 1.175 300 L HN 0.309 nan 8.230 nan 0.000 0.431 301 P HA 0.096 nan 4.420 nan 0.000 0.277 301 P C 0.755 178.076 177.300 0.035 0.000 1.240 301 P CA -0.360 62.766 63.100 0.043 0.000 0.798 301 P CB 1.351 33.083 31.700 0.053 0.000 0.979 302 V N 0.990 120.921 119.914 0.027 0.000 2.490 302 V HA -0.125 3.999 4.120 0.006 0.000 0.250 302 V C 1.310 177.418 176.094 0.025 0.000 1.061 302 V CA 2.252 64.564 62.300 0.020 0.000 1.064 302 V CB -0.923 30.909 31.823 0.015 0.000 0.670 302 V HN 0.727 nan 8.190 nan 0.000 0.461 303 A N -0.331 122.507 122.820 0.031 0.000 2.340 303 A HA 0.757 5.081 4.320 0.006 0.000 0.331 303 A C -2.703 174.905 177.584 0.041 0.000 1.140 303 A CA -1.583 50.474 52.037 0.033 0.000 0.801 303 A CB 0.861 19.880 19.000 0.032 0.000 1.234 303 A HN 0.193 nan 8.150 nan 0.000 0.469 304 P HA 0.459 nan 4.420 nan 0.000 0.274 304 P C -1.075 176.256 177.300 0.052 0.000 1.231 304 P CA 0.088 63.217 63.100 0.048 0.000 0.790 304 P CB 0.793 32.520 31.700 0.046 0.000 0.951 305 D N -2.236 118.197 120.400 0.055 0.000 2.692 305 D HA 0.297 4.940 4.640 0.006 0.000 0.303 305 D C -0.349 175.980 176.300 0.050 0.000 1.278 305 D CA -0.724 53.309 54.000 0.056 0.000 0.852 305 D CB 0.147 40.981 40.800 0.058 0.000 1.375 305 D HN 0.105 nan 8.370 nan 0.000 0.453 306 S N -1.176 114.549 115.700 0.041 0.000 2.572 306 S HA 0.250 4.723 4.470 0.006 0.000 0.228 306 S C 0.478 175.078 174.600 -0.001 0.000 0.963 306 S CA -0.172 58.035 58.200 0.012 0.000 0.939 306 S CB -0.903 62.278 63.200 -0.031 0.000 0.804 306 S HN 0.686 nan 8.310 nan 0.000 0.480 307 S N 1.137 116.848 115.700 0.018 0.000 2.593 307 S HA 0.424 4.897 4.470 0.006 0.000 0.269 307 S C 1.153 175.754 174.600 0.001 0.000 1.334 307 S CA -0.836 57.372 58.200 0.014 0.000 1.015 307 S CB 0.357 63.578 63.200 0.035 0.000 0.912 307 S HN 0.323 nan 8.310 nan 0.000 0.541 308 L N 1.424 122.641 121.223 -0.010 0.000 2.046 308 L HA -0.112 4.231 4.340 0.006 0.000 0.208 308 L C 3.079 179.930 176.870 -0.033 0.000 1.077 308 L CA 1.626 56.442 54.840 -0.039 0.000 0.747 308 L CB -1.212 40.823 42.059 -0.040 0.000 0.896 308 L HN 0.955 nan 8.230 nan 0.000 0.432 309 A N -0.256 122.570 122.820 0.011 0.000 1.892 309 A HA -0.241 4.082 4.320 0.006 0.000 0.218 309 A C 2.366 179.984 177.584 0.058 0.000 1.188 309 A CA 2.608 54.674 52.037 0.047 0.000 0.631 309 A CB -0.991 18.061 19.000 0.087 0.000 0.822 309 A HN 0.412 nan 8.150 nan 0.000 0.447 310 T N -0.322 114.264 114.554 0.054 0.000 2.777 310 T HA -0.089 4.265 4.350 0.006 0.000 0.266 310 T C 1.912 176.638 174.700 0.044 0.000 1.040 310 T CA 1.615 63.753 62.100 0.064 0.000 1.141 310 T CB -0.181 68.725 68.868 0.063 0.000 0.868 310 T HN 0.542 nan 8.240 nan 0.000 0.444 311 K N 0.661 121.062 120.400 0.002 0.000 2.147 311 K HA -0.029 4.295 4.320 0.006 0.000 0.205 311 K C 2.543 179.049 176.600 -0.157 0.000 1.049 311 K CA 1.014 57.277 56.287 -0.040 0.000 0.936 311 K CB -0.439 32.002 32.500 -0.099 0.000 0.722 311 K HN 0.368 nan 8.250 nan 0.000 0.446 312 G N 0.900 109.622 108.800 -0.130 0.000 2.491 312 G HA2 -0.277 3.686 3.960 0.006 0.000 0.218 312 G HA3 -0.277 3.686 3.960 0.006 0.000 0.218 312 G C 1.487 176.390 174.900 0.005 0.000 1.180 312 G CA 1.089 46.122 45.100 -0.112 0.000 0.774 312 G HN 0.284 nan 8.290 nan 0.000 0.562 313 V N 0.129 120.087 119.914 0.073 0.000 2.719 313 V HA -0.016 4.107 4.120 0.006 0.000 0.252 313 V C 2.780 178.954 176.094 0.133 0.000 1.065 313 V CA 1.589 63.964 62.300 0.124 0.000 1.086 313 V CB -0.040 31.877 31.823 0.156 0.000 0.700 313 V HN 0.155 nan 8.190 nan 0.000 0.467 314 V N 0.353 120.345 119.914 0.129 0.000 2.427 314 V HA -0.213 3.910 4.120 0.006 0.000 0.248 314 V C 2.391 178.608 176.094 0.205 0.000 1.051 314 V CA 2.415 64.804 62.300 0.148 0.000 1.048 314 V CB -1.054 30.853 31.823 0.140 0.000 0.666 314 V HN 0.694 nan 8.190 nan 0.000 0.456 315 H N -0.494 118.604 119.070 0.046 0.000 2.321 315 H HA -0.140 4.420 4.556 0.007 0.000 0.300 315 H C 2.370 177.739 175.328 0.068 0.000 1.087 315 H CA 1.680 57.756 56.048 0.046 0.000 1.319 315 H CB 0.105 29.883 29.762 0.026 0.000 1.379 315 H HN 0.271 nan 8.280 nan 0.000 0.501 316 I N 0.962 121.651 120.570 0.199 0.000 2.208 316 I HA -0.251 3.923 4.170 0.006 0.000 0.245 316 I C 2.226 178.410 176.117 0.111 0.000 1.097 316 I CA 1.394 62.776 61.300 0.138 0.000 1.363 316 I CB -1.166 36.921 38.000 0.144 0.000 1.051 316 I HN 0.286 nan 8.210 nan 0.000 0.413 317 D N 0.839 121.310 120.400 0.118 0.000 2.123 317 D HA -0.154 4.489 4.640 0.006 0.000 0.196 317 D C 2.220 178.556 176.300 0.060 0.000 0.992 317 D CA 1.116 55.166 54.000 0.083 0.000 0.833 317 D CB 0.218 41.069 40.800 0.085 0.000 0.954 317 D HN 0.076 nan 8.370 nan 0.000 0.455 318 V N 0.293 120.259 119.914 0.086 0.000 2.548 318 V HA -0.135 3.988 4.120 0.006 0.000 0.249 318 V C 2.383 178.550 176.094 0.122 0.000 1.055 318 V CA 1.009 63.373 62.300 0.107 0.000 1.065 318 V CB -0.288 31.595 31.823 0.100 0.000 0.681 318 V HN 0.333 nan 8.190 nan 0.000 0.462 319 I N -0.991 119.641 120.570 0.104 0.000 2.315 319 I HA -0.276 3.897 4.170 0.006 0.000 0.248 319 I C 2.430 178.431 176.117 -0.193 0.000 1.117 319 I CA 1.529 62.819 61.300 -0.018 0.000 1.404 319 I CB -0.237 37.826 38.000 0.105 0.000 1.071 319 I HN 0.315 nan 8.210 nan 0.000 0.419 320 M N 0.330 119.881 119.600 -0.082 0.000 2.159 320 M HA -0.198 4.286 4.480 0.006 0.000 0.263 320 M C 2.000 178.224 176.300 -0.127 0.000 1.063 320 M CA 1.724 56.960 55.300 -0.107 0.000 1.110 320 M CB -0.340 32.210 32.600 -0.083 0.000 1.374 320 M HN 0.191 nan 8.290 nan 0.000 0.411 321 L N -0.239 120.923 121.223 -0.101 0.000 2.141 321 L HA 0.040 4.383 4.340 0.006 0.000 0.209 321 L C 2.133 178.905 176.870 -0.163 0.000 1.094 321 L CA 1.942 56.733 54.840 -0.082 0.000 0.763 321 L CB -0.910 41.139 42.059 -0.017 0.000 0.908 321 L HN 0.254 nan 8.230 nan 0.000 0.437 322 A N -1.391 121.212 122.820 -0.362 0.000 1.930 322 A HA -0.117 4.206 4.320 0.006 0.000 0.215 322 A C 1.774 179.052 177.584 -0.511 0.000 1.176 322 A CA 1.684 53.331 52.037 -0.650 0.000 0.632 322 A CB -0.711 17.416 19.000 -1.455 0.000 0.819 322 A HN 0.735 nan 8.150 nan 0.000 0.445 323 H N -2.839 116.103 119.070 -0.214 0.000 3.046 323 H HA 0.227 4.786 4.556 0.005 0.000 0.262 323 H C 0.085 175.283 175.328 -0.216 0.000 1.044 323 H CA -0.221 55.684 56.048 -0.239 0.000 1.209 323 H CB 0.506 30.038 29.762 -0.383 0.000 1.507 323 H HN 0.308 nan 8.280 nan 0.000 0.507 324 N N 1.106 119.762 118.700 -0.073 0.000 2.269 324 N HA 0.097 4.840 4.740 0.006 0.000 0.304 324 N C -1.973 173.505 175.510 -0.054 0.000 1.072 324 N CA -2.184 50.813 53.050 -0.088 0.000 0.802 324 N CB 2.577 40.981 38.487 -0.138 0.000 1.348 324 N HN -0.087 nan 8.380 nan 0.000 0.484 325 P HA 0.068 nan 4.420 nan 0.000 0.217 325 P C 0.684 177.995 177.300 0.018 0.000 1.154 325 P CA 1.162 64.266 63.100 0.007 0.000 0.841 325 P CB 0.478 32.198 31.700 0.033 0.000 0.788 326 G N -0.990 107.822 108.800 0.021 0.000 3.274 326 G HA2 0.296 4.260 3.960 0.006 0.000 0.250 326 G HA3 0.296 4.260 3.960 0.006 0.000 0.250 326 G C 0.763 175.694 174.900 0.052 0.000 1.024 326 G CA 0.260 45.400 45.100 0.067 0.000 0.840 326 G HN 0.449 nan 8.290 nan 0.000 0.522 327 G N 0.643 109.428 108.800 -0.026 0.000 2.594 327 G HA2 0.502 4.465 3.960 0.006 0.000 0.243 327 G HA3 0.502 4.465 3.960 0.006 0.000 0.243 327 G C -0.188 174.708 174.900 -0.006 0.000 1.229 327 G CA 0.118 45.195 45.100 -0.038 0.000 0.843 327 G HN 0.713 nan 8.290 nan 0.000 0.578 328 K N -0.268 120.148 120.400 0.027 0.000 2.774 328 K HA 0.220 4.543 4.320 0.006 0.000 0.283 328 K C -1.430 175.223 176.600 0.088 0.000 1.050 328 K CA -0.972 55.339 56.287 0.040 0.000 0.872 328 K CB 0.890 33.405 32.500 0.025 0.000 1.434 328 K HN 0.323 nan 8.250 nan 0.000 0.372 329 E N 1.672 121.924 120.200 0.087 0.000 2.349 329 E HA 0.388 4.741 4.350 0.006 0.000 0.265 329 E C -0.523 176.067 176.600 -0.016 0.000 1.064 329 E CA -0.497 55.967 56.400 0.106 0.000 0.886 329 E CB 1.165 30.946 29.700 0.136 0.000 1.036 329 E HN 0.456 nan 8.360 nan 0.000 0.413 330 R N -0.278 120.144 120.500 -0.130 0.000 2.888 330 R HA 0.438 4.782 4.340 0.006 0.000 0.266 330 R C -0.006 176.194 176.300 -0.168 0.000 1.020 330 R CA -0.722 55.194 56.100 -0.307 0.000 0.963 330 R CB 1.489 31.310 30.300 -0.797 0.000 1.197 330 R HN 0.594 nan 8.270 nan 0.000 0.481 331 T N -2.213 112.268 114.554 -0.122 0.000 2.874 331 T HA 0.033 4.386 4.350 0.006 0.000 0.281 331 T C 1.081 175.825 174.700 0.073 0.000 0.994 331 T CA -0.650 61.447 62.100 -0.005 0.000 1.015 331 T CB 1.497 70.355 68.868 -0.016 0.000 1.028 331 T HN 0.682 nan 8.240 nan 0.000 0.523 332 Q N 0.105 119.987 119.800 0.138 0.000 2.135 332 Q HA -0.178 4.165 4.340 0.006 0.000 0.204 332 Q C 2.098 178.145 176.000 0.079 0.000 0.981 332 Q CA 1.240 57.180 55.803 0.229 0.000 0.856 332 Q CB -0.072 28.764 28.738 0.163 0.000 0.902 332 Q HN 0.594 nan 8.270 nan 0.000 0.425 333 K N 0.640 121.035 120.400 -0.008 0.000 2.148 333 K HA -0.148 4.175 4.320 0.006 0.000 0.204 333 K C 1.623 178.140 176.600 -0.138 0.000 1.050 333 K CA 1.402 57.633 56.287 -0.093 0.000 0.942 333 K CB 0.094 32.558 32.500 -0.060 0.000 0.724 333 K HN 0.363 nan 8.250 nan 0.000 0.446 334 E N -0.845 119.283 120.200 -0.119 0.000 2.072 334 E HA -0.104 4.249 4.350 0.006 0.000 0.190 334 E C 1.964 178.468 176.600 -0.160 0.000 0.982 334 E CA 0.947 57.249 56.400 -0.164 0.000 0.803 334 E CB -0.147 29.425 29.700 -0.213 0.000 0.755 334 E HN 0.246 nan 8.360 nan 0.000 0.453 335 F N 1.302 121.187 119.950 -0.108 0.000 2.171 335 F HA -0.196 4.335 4.527 0.006 0.000 0.300 335 F C 2.514 178.017 175.800 -0.496 0.000 1.090 335 F CA 1.034 58.982 58.000 -0.086 0.000 1.293 335 F CB 0.104 39.192 39.000 0.147 0.000 1.013 335 F HN 0.052 nan 8.300 nan 0.000 0.486 336 E N 0.270 120.089 120.200 -0.636 0.000 2.106 336 E HA -0.206 4.147 4.350 0.006 0.000 0.192 336 E C 1.460 177.744 176.600 -0.527 0.000 0.984 336 E CA 1.325 57.083 56.400 -1.069 0.000 0.806 336 E CB 0.013 29.122 29.700 -0.985 0.000 0.750 336 E HN 0.288 nan 8.360 nan 0.000 0.458 337 D N 0.313 120.521 120.400 -0.321 0.000 2.224 337 D HA -0.092 4.551 4.640 0.006 0.000 0.205 337 D C 1.967 178.163 176.300 -0.174 0.000 0.965 337 D CA 0.469 54.346 54.000 -0.205 0.000 0.852 337 D CB 0.006 40.719 40.800 -0.145 0.000 0.947 337 D HN 0.249 nan 8.370 nan 0.000 0.494 338 L N 0.589 121.710 121.223 -0.169 0.000 2.005 338 L HA -0.129 4.214 4.340 0.006 0.000 0.207 338 L C 2.502 179.281 176.870 -0.151 0.000 1.072 338 L CA 1.142 55.930 54.840 -0.087 0.000 0.744 338 L CB -0.454 41.645 42.059 0.067 0.000 0.895 338 L HN -0.009 nan 8.230 nan 0.000 0.433 339 A N -0.006 122.533 122.820 -0.468 0.000 1.917 339 A HA -0.293 4.031 4.320 0.006 0.000 0.219 339 A C 2.261 179.791 177.584 -0.090 0.000 1.182 339 A CA 2.205 53.905 52.037 -0.563 0.000 0.633 339 A CB -0.432 17.909 19.000 -1.098 0.000 0.819 339 A HN 0.226 nan 8.150 nan 0.000 0.448 340 K N -0.462 119.845 120.400 -0.155 0.000 1.985 340 K HA -0.034 4.290 4.320 0.006 0.000 0.210 340 K C 2.018 178.583 176.600 -0.058 0.000 1.047 340 K CA 1.703 57.942 56.287 -0.080 0.000 0.932 340 K CB -1.090 31.344 32.500 -0.109 0.000 0.716 340 K HN 0.317 nan 8.250 nan 0.000 0.439 341 G N -0.315 108.445 108.800 -0.066 0.000 2.485 341 G HA2 -0.260 3.703 3.960 0.006 0.000 0.221 341 G HA3 -0.260 3.703 3.960 0.006 0.000 0.221 341 G C 1.412 176.285 174.900 -0.045 0.000 1.115 341 G CA 1.108 46.174 45.100 -0.056 0.000 0.751 341 G HN 0.443 nan 8.290 nan 0.000 0.567 342 A N -0.693 122.141 122.820 0.023 0.000 2.208 342 A HA 0.476 4.800 4.320 0.006 0.000 0.209 342 A C 2.028 179.493 177.584 -0.198 0.000 1.161 342 A CA 1.257 53.334 52.037 0.066 0.000 0.782 342 A CB -0.295 18.929 19.000 0.375 0.000 0.816 342 A HN 1.586 nan 8.150 nan 0.000 0.477 343 G N -2.041 106.615 108.800 -0.241 0.000 2.176 343 G HA2 -0.213 3.751 3.960 0.006 0.000 0.232 343 G HA3 -0.213 3.751 3.960 0.006 0.000 0.232 343 G C -0.024 174.567 174.900 -0.515 0.000 0.986 343 G CA -0.094 44.678 45.100 -0.545 0.000 0.643 343 G HN 0.297 nan 8.290 nan 0.000 0.522 344 F N 1.183 121.041 119.950 -0.154 0.000 2.484 344 F HA 0.475 5.006 4.527 0.006 0.000 0.360 344 F C 1.688 177.506 175.800 0.030 0.000 1.101 344 F CA 0.162 58.191 58.000 0.047 0.000 1.251 344 F CB 1.048 40.127 39.000 0.131 0.000 1.132 344 F HN -0.030 nan 8.300 nan 0.000 0.570 345 Q N 1.731 121.661 119.800 0.217 0.000 2.245 345 Q HA 0.181 4.525 4.340 0.006 0.000 0.201 345 Q C 0.962 177.060 176.000 0.164 0.000 0.955 345 Q CA 0.720 56.609 55.803 0.143 0.000 0.870 345 Q CB 0.171 28.980 28.738 0.119 0.000 0.945 345 Q HN 0.779 nan 8.270 nan 0.000 0.461 346 G N -1.137 107.804 108.800 0.234 0.000 2.605 346 G HA2 0.600 4.564 3.960 0.006 0.000 0.296 346 G HA3 0.600 4.564 3.960 0.006 0.000 0.296 346 G C -1.814 173.255 174.900 0.282 0.000 1.304 346 G CA -0.529 44.702 45.100 0.217 0.000 0.941 346 G HN 0.047 nan 8.290 nan 0.000 0.475 347 F N 0.114 120.107 119.950 0.071 0.000 2.641 347 F HA 0.789 5.320 4.527 0.006 0.000 0.308 347 F C -0.912 174.945 175.800 0.095 0.000 1.105 347 F CA -0.958 57.076 58.000 0.057 0.000 0.964 347 F CB 2.406 41.378 39.000 -0.047 0.000 1.294 347 F HN 0.555 nan 8.300 nan 0.000 0.442 348 K N 4.885 124.816 120.400 -0.782 0.000 2.578 348 K HA 0.451 4.774 4.320 0.006 0.000 0.263 348 K C -2.269 174.066 176.600 -0.442 0.000 0.973 348 K CA -0.623 55.384 56.287 -0.467 0.000 0.909 348 K CB 1.639 34.079 32.500 -0.099 0.000 1.326 348 K HN 0.495 nan 8.250 nan 0.000 0.440 349 V N 5.929 125.624 119.914 -0.365 0.000 2.427 349 V HA 0.110 4.234 4.120 0.006 0.000 0.268 349 V C 1.157 177.265 176.094 0.023 0.000 1.046 349 V CA 0.015 62.231 62.300 -0.140 0.000 0.970 349 V CB 0.781 32.583 31.823 -0.034 0.000 1.001 349 V HN 0.839 nan 8.190 nan 0.000 0.476 350 H N 3.267 122.291 119.070 -0.077 0.000 2.370 350 H HA 0.114 4.673 4.556 0.005 0.000 0.304 350 H C 0.857 176.203 175.328 0.029 0.000 1.055 350 H CA 1.451 57.495 56.048 -0.007 0.000 1.373 350 H CB 0.968 30.763 29.762 0.054 0.000 1.423 350 H HN 0.822 nan 8.280 nan 0.000 0.533 351 C N -0.239 119.154 119.300 0.155 0.000 3.272 351 C HA 0.417 4.881 4.460 0.006 0.000 0.363 351 C C -1.283 173.669 174.990 -0.064 0.000 1.514 351 C CA -1.232 57.824 59.018 0.062 0.000 1.185 351 C CB 1.758 29.533 27.740 0.059 0.000 1.716 351 C HN 0.598 nan 8.230 nan 0.000 0.440 352 N N 0.824 119.392 118.700 -0.220 0.000 2.310 352 N HA 0.606 5.349 4.740 0.006 0.000 0.292 352 N C -1.296 174.038 175.510 -0.295 0.000 1.049 352 N CA 0.067 52.820 53.050 -0.495 0.000 0.849 352 N CB 2.416 40.278 38.487 -1.043 0.000 1.532 352 N HN 1.549 nan 8.380 nan 0.000 0.479 353 A N 3.073 125.744 122.820 -0.249 0.000 2.310 353 A HA 0.556 4.880 4.320 0.006 0.000 0.304 353 A C -0.290 177.238 177.584 -0.094 0.000 1.231 353 A CA -0.642 51.254 52.037 -0.236 0.000 0.799 353 A CB -0.257 18.617 19.000 -0.211 0.000 1.162 353 A HN 0.788 nan 8.150 nan 0.000 0.486 354 F N 2.067 121.972 119.950 -0.075 0.000 2.667 354 F HA -0.313 4.209 4.527 -0.007 0.000 0.250 354 F C 1.210 176.993 175.800 -0.028 0.000 1.029 354 F CA 0.804 58.773 58.000 -0.053 0.000 0.944 354 F CB -0.886 38.097 39.000 -0.027 0.000 0.994 354 F HN 0.977 nan 8.300 nan 0.000 0.842 355 N N -0.993 117.765 118.700 0.096 0.000 2.857 355 N HA -0.210 4.534 4.740 0.006 0.000 0.242 355 N C -0.110 175.469 175.510 0.115 0.000 0.983 355 N CA 1.984 55.083 53.050 0.082 0.000 0.934 355 N CB -0.518 38.052 38.487 0.138 0.000 1.115 355 N HN 0.479 nan 8.380 nan 0.000 0.593 356 T N 0.766 115.366 114.554 0.077 0.000 2.749 356 T HA 0.399 4.753 4.350 0.006 0.000 0.287 356 T C -0.391 174.279 174.700 -0.051 0.000 0.970 356 T CA -0.294 61.894 62.100 0.146 0.000 0.980 356 T CB 0.473 69.463 68.868 0.202 0.000 0.924 356 T HN 0.058 nan 8.240 nan 0.000 0.456 357 Y N 2.369 122.681 120.300 0.020 0.000 2.335 357 Y HA 0.471 5.027 4.550 0.009 0.000 0.323 357 Y C 0.572 176.373 175.900 -0.166 0.000 1.224 357 Y CA -1.375 56.694 58.100 -0.051 0.000 1.241 357 Y CB 0.763 39.208 38.460 -0.025 0.000 1.235 357 Y HN 0.372 nan 8.280 nan 0.000 0.492 358 I N 4.286 124.810 120.570 -0.077 0.000 2.330 358 I HA 0.319 4.492 4.170 0.006 0.000 0.289 358 I C -0.391 175.569 176.117 -0.262 0.000 1.001 358 I CA -0.501 60.617 61.300 -0.304 0.000 1.193 358 I CB 0.582 38.230 38.000 -0.586 0.000 1.345 358 I HN 0.619 nan 8.210 nan 0.000 0.461 359 M N 5.275 124.680 119.600 -0.325 0.000 2.644 359 M HA 0.450 4.934 4.480 0.006 0.000 0.316 359 M C -0.356 175.746 176.300 -0.331 0.000 1.200 359 M CA -0.548 54.572 55.300 -0.301 0.000 0.944 359 M CB 2.400 34.866 32.600 -0.222 0.000 1.691 359 M HN 0.358 nan 8.290 nan 0.000 0.471 360 E N 1.509 121.579 120.200 -0.218 0.000 2.218 360 E HA 0.416 4.770 4.350 0.006 0.000 0.263 360 E C -1.699 175.021 176.600 0.200 0.000 0.879 360 E CA -0.502 55.827 56.400 -0.118 0.000 0.762 360 E CB 1.920 31.526 29.700 -0.156 0.000 1.166 360 E HN 0.312 nan 8.360 nan 0.000 0.415 361 F N 2.878 122.739 119.950 -0.148 0.000 2.415 361 F HA 0.411 4.941 4.527 0.006 0.000 0.348 361 F C 0.014 175.846 175.800 0.053 0.000 1.119 361 F CA -1.094 56.820 58.000 -0.144 0.000 1.069 361 F CB 0.458 39.028 39.000 -0.717 0.000 1.124 361 F HN 0.258 nan 8.300 nan 0.000 0.472 362 L N 4.026 125.516 121.223 0.446 0.000 2.334 362 L HA 0.529 4.873 4.340 0.006 0.000 0.276 362 L C -0.307 176.884 176.870 0.535 0.000 1.014 362 L CA -0.876 54.221 54.840 0.429 0.000 0.815 362 L CB 1.947 44.156 42.059 0.250 0.000 1.268 362 L HN 0.518 nan 8.230 nan 0.000 0.428 363 K N 1.854 122.499 120.400 0.408 0.000 2.367 363 K HA 0.411 4.735 4.320 0.006 0.000 0.263 363 K C -0.281 176.400 176.600 0.136 0.000 1.000 363 K CA -0.744 55.693 56.287 0.250 0.000 0.891 363 K CB 1.118 33.661 32.500 0.073 0.000 1.117 363 K HN 0.650 nan 8.250 nan 0.000 0.443 364 K N 1.172 121.646 120.400 0.123 0.000 2.387 364 K HA 0.139 4.463 4.320 0.006 0.000 0.203 364 K C -0.132 176.501 176.600 0.055 0.000 1.030 364 K CA -0.545 55.790 56.287 0.079 0.000 1.099 364 K CB 0.617 33.167 32.500 0.083 0.000 0.863 364 K HN 0.254 nan 8.250 nan 0.000 0.529 365 V N 0.000 119.949 119.914 0.058 0.000 2.409 365 V HA 0.000 4.123 4.120 0.006 0.000 0.244 365 V CA 0.000 62.326 62.300 0.043 0.000 1.235 365 V CB 0.000 31.856 31.823 0.055 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556