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 2g7z_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXGTIKIVTD SSITIEPELI KALDITVVPL SVXIDSKLYS DNDLKEEGHF DATA SEQUENCE LSLXKASKSL PKTSQPPVGL FAETYENLVK KGVTDIVAIH LSPALSGTIE DATA SEQUENCE ASRQGAEIAE APVTVLDSGF TDQAXKFQVV EAAKXAKAGA SLNEILAAVQ DATA SEQUENCE AIKSKTELYI GVSTLENLVK GGRIGRVTGX XXXXLNVKVV XALKNDELKT DATA SEQUENCE LVKGRGNKTF TKWLDSYLAK NSHRPIAEIA ISYAGEASLA LTLKERIAAY DATA SEQUENCE YNHSISVLET GSIIQTHTGE GAFAVXVRYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.002 0.000 1.274 0 A CA 0.000 52.038 52.037 0.002 0.000 0.836 0 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 T N 1.062 115.620 114.554 0.008 0.000 2.847 3 T HA 0.562 4.912 4.350 -0.000 0.000 0.291 3 T C -0.119 174.588 174.700 0.012 0.000 0.998 3 T CA -0.140 61.967 62.100 0.010 0.000 0.967 3 T CB 0.791 69.667 68.868 0.012 0.000 0.954 3 T HN 0.447 nan 8.240 nan 0.000 0.441 4 I N 3.741 124.318 120.570 0.012 0.000 2.359 4 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 4 I C 0.154 176.283 176.117 0.020 0.000 0.987 4 I CA -0.901 60.407 61.300 0.014 0.000 1.225 4 I CB 1.110 39.116 38.000 0.009 0.000 1.366 4 I HN 0.195 nan 8.210 nan 0.000 0.466 5 K N 6.016 126.433 120.400 0.029 0.000 2.340 5 K HA 0.611 4.931 4.320 -0.000 0.000 0.244 5 K C -0.942 175.684 176.600 0.043 0.000 0.973 5 K CA -0.865 55.444 56.287 0.037 0.000 0.828 5 K CB 2.799 35.327 32.500 0.047 0.000 1.226 5 K HN 0.314 nan 8.250 nan 0.000 0.437 6 I N 1.882 122.476 120.570 0.039 0.000 2.412 6 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 6 I C 0.029 176.177 176.117 0.051 0.000 0.987 6 I CA -1.009 60.313 61.300 0.035 0.000 1.180 6 I CB 1.411 39.422 38.000 0.017 0.000 1.340 6 I HN 0.138 nan 8.210 nan 0.000 0.455 7 V N 4.952 124.904 119.914 0.063 0.000 2.680 7 V HA 0.701 4.821 4.120 -0.000 0.000 0.309 7 V C 0.110 176.200 176.094 -0.006 0.000 1.052 7 V CA -0.273 62.081 62.300 0.090 0.000 0.908 7 V CB 2.344 34.321 31.823 0.257 0.000 1.001 7 V HN 0.952 nan 8.190 nan 0.000 0.431 8 T N 2.059 116.620 114.554 0.011 0.000 2.696 8 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 8 T C -1.755 173.029 174.700 0.140 0.000 1.095 8 T CA -0.431 61.643 62.100 -0.043 0.000 1.026 8 T CB 1.894 70.736 68.868 -0.042 0.000 1.390 8 T HN 0.946 nan 8.240 nan 0.000 0.513 9 D N -0.843 119.678 120.400 0.200 0.000 2.340 9 D HA 0.449 5.089 4.640 -0.000 0.000 0.243 9 D C 1.007 177.342 176.300 0.058 0.000 0.988 9 D CA -0.381 53.731 54.000 0.187 0.000 0.959 9 D CB 1.199 42.175 40.800 0.294 0.000 1.226 9 D HN 0.379 nan 8.370 nan 0.000 0.509 10 S N -0.525 115.178 115.700 0.005 0.000 2.603 10 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 10 S C 1.594 176.169 174.600 -0.043 0.000 0.972 10 S CA 0.513 58.694 58.200 -0.032 0.000 0.935 10 S CB -0.924 62.241 63.200 -0.058 0.000 0.769 10 S HN 0.538 nan 8.310 nan 0.000 0.536 11 S N 0.816 116.502 115.700 -0.023 0.000 2.515 11 S HA 0.141 4.611 4.470 -0.000 0.000 0.231 11 S C 0.689 175.260 174.600 -0.048 0.000 0.987 11 S CA -0.406 57.770 58.200 -0.040 0.000 0.936 11 S CB -0.822 62.362 63.200 -0.027 0.000 0.766 11 S HN 0.674 nan 8.310 nan 0.000 0.528 12 I N 2.114 122.662 120.570 -0.036 0.000 2.813 12 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 12 I C -0.541 175.534 176.117 -0.071 0.000 1.196 12 I CA 0.581 61.849 61.300 -0.054 0.000 1.421 12 I CB 0.830 38.806 38.000 -0.040 0.000 1.365 12 I HN 0.140 nan 8.210 nan 0.000 0.591 13 T N 8.374 122.875 114.554 -0.088 0.000 2.840 13 T HA 0.638 4.988 4.350 -0.000 0.000 0.287 13 T C -0.653 174.004 174.700 -0.071 0.000 0.991 13 T CA -0.337 61.711 62.100 -0.087 0.000 0.964 13 T CB 0.900 69.704 68.868 -0.105 0.000 0.954 13 T HN 0.509 nan 8.240 nan 0.000 0.438 14 I N 1.670 122.210 120.570 -0.050 0.000 2.800 14 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 14 I C -1.136 174.969 176.117 -0.020 0.000 1.538 14 I CA -0.767 60.517 61.300 -0.027 0.000 1.010 14 I CB 1.975 39.961 38.000 -0.023 0.000 1.381 14 I HN 0.500 nan 8.210 nan 0.000 0.462 15 E N 7.561 127.758 120.200 -0.005 0.000 2.384 15 E HA 0.112 4.462 4.350 -0.000 0.000 0.266 15 E C -1.761 174.835 176.600 -0.007 0.000 1.012 15 E CA -1.274 55.124 56.400 -0.004 0.000 0.901 15 E CB 0.569 30.274 29.700 0.007 0.000 0.967 15 E HN 0.373 nan 8.360 nan 0.000 0.435 16 P HA -0.147 nan 4.420 nan 0.000 0.223 16 P C 0.414 177.710 177.300 -0.007 0.000 1.151 16 P CA 1.059 64.152 63.100 -0.013 0.000 0.787 16 P CB 0.366 32.056 31.700 -0.018 0.000 0.788 17 E N -0.233 119.965 120.200 -0.003 0.000 2.153 17 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 17 E C 1.927 178.529 176.600 0.004 0.000 0.988 17 E CA 0.910 57.310 56.400 0.001 0.000 0.811 17 E CB -0.905 28.797 29.700 0.004 0.000 0.746 17 E HN 0.174 nan 8.360 nan 0.000 0.466 18 L N 0.170 121.397 121.223 0.005 0.000 2.072 18 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 18 L C 1.992 178.866 176.870 0.006 0.000 1.079 18 L CA 0.983 55.828 54.840 0.008 0.000 0.752 18 L CB -0.391 41.676 42.059 0.014 0.000 0.906 18 L HN 0.196 nan 8.230 nan 0.000 0.436 19 I N 0.032 120.602 120.570 0.001 0.000 2.163 19 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 19 I C 2.507 178.624 176.117 -0.000 0.000 1.085 19 I CA 1.546 62.845 61.300 -0.002 0.000 1.347 19 I CB -0.994 37.002 38.000 -0.008 0.000 1.044 19 I HN 0.386 nan 8.210 nan 0.000 0.408 20 K N 1.138 121.537 120.400 -0.001 0.000 2.026 20 K HA -0.134 4.185 4.320 -0.000 0.000 0.208 20 K C 2.234 178.836 176.600 0.003 0.000 1.048 20 K CA 1.639 57.925 56.287 -0.000 0.000 0.929 20 K CB -0.112 32.387 32.500 -0.001 0.000 0.713 20 K HN 0.214 nan 8.250 nan 0.000 0.439 21 A N 0.891 123.713 122.820 0.004 0.000 1.940 21 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 21 A C 1.921 179.509 177.584 0.007 0.000 1.176 21 A CA 1.392 53.432 52.037 0.005 0.000 0.631 21 A CB -0.411 18.593 19.000 0.006 0.000 0.814 21 A HN 0.374 nan 8.150 nan 0.000 0.446 22 L N -1.610 119.618 121.223 0.008 0.000 2.640 22 L HA 0.127 4.467 4.340 -0.000 0.000 0.230 22 L C 0.339 177.214 176.870 0.010 0.000 1.123 22 L CA 0.288 55.133 54.840 0.009 0.000 0.900 22 L CB -0.008 42.058 42.059 0.012 0.000 1.146 22 L HN 0.349 nan 8.230 nan 0.000 0.484 23 D N 1.312 121.717 120.400 0.008 0.000 2.699 23 D HA -0.204 4.436 4.640 -0.000 0.000 0.239 23 D C -0.150 176.157 176.300 0.011 0.000 1.136 23 D CA 0.529 54.534 54.000 0.009 0.000 0.668 23 D CB -0.958 39.848 40.800 0.011 0.000 1.060 23 D HN 0.213 nan 8.370 nan 0.000 0.429 24 I N 0.454 121.029 120.570 0.008 0.000 2.474 24 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 24 I C 1.039 177.160 176.117 0.007 0.000 1.048 24 I CA -0.097 61.209 61.300 0.010 0.000 1.383 24 I CB 1.321 39.324 38.000 0.006 0.000 1.412 24 I HN -0.075 nan 8.210 nan 0.000 0.531 25 T N 6.052 120.615 114.554 0.014 0.000 2.743 25 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 25 T C -0.136 174.564 174.700 0.000 0.000 0.945 25 T CA -0.416 61.686 62.100 0.004 0.000 1.030 25 T CB 0.941 69.817 68.868 0.014 0.000 0.912 25 T HN 0.202 nan 8.240 nan 0.000 0.483 26 V N 5.002 124.904 119.914 -0.021 0.000 2.311 26 V HA 0.248 4.367 4.120 -0.000 0.000 0.275 26 V C 0.230 176.286 176.094 -0.064 0.000 1.022 26 V CA -0.845 61.441 62.300 -0.024 0.000 0.830 26 V CB 1.239 33.046 31.823 -0.028 0.000 1.012 26 V HN 0.703 nan 8.190 nan 0.000 0.452 27 V N 8.779 128.646 119.914 -0.078 0.000 2.470 27 V HA 0.244 4.364 4.120 -0.000 0.000 0.276 27 V C -1.765 174.213 176.094 -0.194 0.000 1.040 27 V CA -1.300 60.862 62.300 -0.231 0.000 1.008 27 V CB 1.164 32.688 31.823 -0.499 0.000 0.990 27 V HN 0.702 nan 8.190 nan 0.000 0.477 28 P HA 0.354 nan 4.420 nan 0.000 0.284 28 P C -0.668 176.548 177.300 -0.141 0.000 1.253 28 P CA -0.510 62.511 63.100 -0.133 0.000 0.800 28 P CB 1.408 33.045 31.700 -0.105 0.000 0.961 29 L N 1.668 122.836 121.223 -0.092 0.000 2.479 29 L HA 0.345 4.684 4.340 -0.000 0.000 0.249 29 L C 1.149 177.986 176.870 -0.055 0.000 1.178 29 L CA 0.427 55.226 54.840 -0.068 0.000 0.811 29 L CB 0.079 42.111 42.059 -0.045 0.000 1.187 29 L HN 0.393 nan 8.230 nan 0.000 0.480 30 S N -0.946 114.735 115.700 -0.031 0.000 2.648 30 S HA 0.819 5.289 4.470 -0.000 0.000 0.305 30 S C -0.883 173.726 174.600 0.014 0.000 1.094 30 S CA -0.575 57.622 58.200 -0.004 0.000 0.983 30 S CB 2.326 65.525 63.200 -0.001 0.000 1.101 30 S HN 0.420 nan 8.310 nan 0.000 0.514 34 D N 4.445 124.895 120.400 0.084 0.000 2.810 34 D HA -0.187 4.453 4.640 -0.000 0.000 0.224 34 D C 0.783 177.121 176.300 0.063 0.000 1.222 34 D CA 1.759 55.794 54.000 0.058 0.000 0.698 34 D CB -0.520 40.305 40.800 0.041 0.000 0.961 34 D HN 0.828 nan 8.370 nan 0.000 0.403 35 S N -2.187 113.547 115.700 0.057 0.000 3.084 35 S HA -0.218 4.252 4.470 -0.000 0.000 0.277 35 S C 0.339 174.952 174.600 0.022 0.000 1.295 35 S CA 1.032 59.253 58.200 0.035 0.000 1.170 35 S CB -0.234 62.977 63.200 0.019 0.000 1.412 35 S HN 0.408 nan 8.310 nan 0.000 0.669 36 K N 0.588 121.019 120.400 0.052 0.000 2.244 36 K HA 0.570 4.890 4.320 -0.000 0.000 0.260 36 K C -0.608 175.940 176.600 -0.087 0.000 0.951 36 K CA -0.667 55.590 56.287 -0.050 0.000 0.826 36 K CB 1.856 34.319 32.500 -0.061 0.000 1.108 36 K HN 0.173 nan 8.250 nan 0.000 0.433 37 L N 3.839 124.938 121.223 -0.206 0.000 2.264 37 L HA 0.331 4.671 4.340 -0.000 0.000 0.289 37 L C -1.300 175.391 176.870 -0.298 0.000 1.044 37 L CA -0.218 54.543 54.840 -0.132 0.000 0.807 37 L CB 0.134 42.148 42.059 -0.075 0.000 1.192 37 L HN 0.406 nan 8.230 nan 0.000 0.425 38 Y N 2.384 122.692 120.300 0.014 0.000 2.409 38 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 38 Y C 0.522 176.414 175.900 -0.014 0.000 1.033 38 Y CA -0.437 57.670 58.100 0.012 0.000 1.094 38 Y CB 1.998 40.483 38.460 0.042 0.000 1.210 38 Y HN 0.582 nan 8.280 nan 0.000 0.456 39 S N 1.141 116.909 115.700 0.114 0.000 2.523 39 S HA 0.022 4.492 4.470 -0.000 0.000 0.275 39 S C 0.877 175.502 174.600 0.041 0.000 1.281 39 S CA -0.604 57.620 58.200 0.041 0.000 1.050 39 S CB 0.521 63.721 63.200 -0.000 0.000 0.937 39 S HN 0.838 nan 8.310 nan 0.000 0.492 40 D N 4.103 124.494 120.400 -0.015 0.000 2.221 40 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 40 D C 1.313 177.581 176.300 -0.053 0.000 0.982 40 D CA 1.287 55.250 54.000 -0.062 0.000 0.857 40 D CB -0.089 40.651 40.800 -0.099 0.000 0.934 40 D HN 0.592 nan 8.370 nan 0.000 0.475 41 N N 0.366 119.042 118.700 -0.041 0.000 2.443 41 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 41 N C 0.441 175.941 175.510 -0.017 0.000 1.037 41 N CA 0.702 53.730 53.050 -0.037 0.000 0.896 41 N CB -0.047 38.414 38.487 -0.044 0.000 0.959 41 N HN 0.302 nan 8.380 nan 0.000 0.442 42 D N -0.430 119.977 120.400 0.011 0.000 2.339 42 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 42 D C 0.600 176.925 176.300 0.041 0.000 1.050 42 D CA 0.145 54.169 54.000 0.040 0.000 0.856 42 D CB 0.519 41.373 40.800 0.091 0.000 0.922 42 D HN 0.250 nan 8.370 nan 0.000 0.518 43 L N 0.403 121.630 121.223 0.008 0.000 3.141 43 L HA 0.203 4.543 4.340 -0.000 0.000 0.267 43 L C 1.374 178.232 176.870 -0.020 0.000 1.281 43 L CA -0.060 54.785 54.840 0.008 0.000 1.037 43 L CB 0.561 42.601 42.059 -0.031 0.000 1.407 43 L HN -0.310 nan 8.230 nan 0.000 0.566 44 K N 0.085 120.460 120.400 -0.042 0.000 2.361 44 K HA 0.106 4.426 4.320 -0.000 0.000 0.194 44 K C 0.508 177.054 176.600 -0.091 0.000 1.032 44 K CA 0.027 56.277 56.287 -0.063 0.000 1.048 44 K CB 0.537 33.000 32.500 -0.061 0.000 0.842 44 K HN 0.113 nan 8.250 nan 0.000 0.526 45 E N 2.772 122.881 120.200 -0.152 0.000 2.376 45 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 45 E C -0.478 175.968 176.600 -0.257 0.000 1.009 45 E CA 0.056 56.269 56.400 -0.312 0.000 0.902 45 E CB 0.403 29.714 29.700 -0.648 0.000 0.972 45 E HN 0.024 nan 8.360 nan 0.000 0.439 46 E N 3.201 123.313 120.200 -0.146 0.000 2.558 46 E HA 0.015 4.365 4.350 -0.000 0.000 0.255 46 E C 0.688 177.356 176.600 0.113 0.000 0.968 46 E CA 1.027 57.422 56.400 -0.008 0.000 0.939 46 E CB -0.130 29.586 29.700 0.025 0.000 0.921 46 E HN 0.847 nan 8.360 nan 0.000 0.477 47 G N 4.477 113.362 108.800 0.142 0.000 2.253 47 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.251 47 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.251 47 G C 0.758 175.784 174.900 0.209 0.000 0.998 47 G CA 0.554 45.761 45.100 0.179 0.000 0.621 47 G HN 0.843 nan 8.290 nan 0.000 0.524 48 H N -1.351 117.740 119.070 0.034 0.000 2.326 48 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 48 H C 2.359 177.690 175.328 0.006 0.000 1.081 48 H CA 1.289 57.346 56.048 0.014 0.000 1.334 48 H CB -0.072 29.702 29.762 0.020 0.000 1.385 48 H HN 0.452 nan 8.280 nan 0.000 0.504 49 F N 1.600 121.580 119.950 0.051 0.000 2.134 49 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 49 F C 2.352 178.131 175.800 -0.035 0.000 1.097 49 F CA 0.651 58.629 58.000 -0.035 0.000 1.264 49 F CB -0.426 38.543 39.000 -0.051 0.000 1.001 49 F HN -0.002 nan 8.300 nan 0.000 0.479 50 L N 0.126 121.319 121.223 -0.050 0.000 2.043 50 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 50 L C 2.416 179.160 176.870 -0.211 0.000 1.075 50 L CA 2.331 57.095 54.840 -0.127 0.000 0.752 50 L CB -1.266 40.807 42.059 0.024 0.000 0.891 50 L HN 0.149 nan 8.230 nan 0.000 0.432 51 S N -0.612 114.994 115.700 -0.156 0.000 2.368 51 S HA -0.065 4.404 4.470 -0.000 0.000 0.225 51 S C 1.139 175.603 174.600 -0.227 0.000 1.030 51 S CA 0.657 58.761 58.200 -0.160 0.000 0.999 51 S CB -0.468 62.648 63.200 -0.140 0.000 0.844 51 S HN 0.328 nan 8.310 nan 0.000 0.459 55 A N 1.770 124.514 122.820 -0.128 0.000 2.195 55 A HA 0.119 4.438 4.320 -0.000 0.000 0.210 55 A C 0.889 178.424 177.584 -0.082 0.000 1.165 55 A CA 0.473 52.454 52.037 -0.093 0.000 0.806 55 A CB -0.097 18.847 19.000 -0.092 0.000 0.847 55 A HN 0.295 nan 8.150 nan 0.000 0.482 56 S N 0.063 115.702 115.700 -0.101 0.000 2.572 56 S HA 0.180 4.650 4.470 -0.000 0.000 0.279 56 S C 0.701 175.274 174.600 -0.046 0.000 1.341 56 S CA -0.356 57.801 58.200 -0.071 0.000 1.043 56 S CB 0.840 63.992 63.200 -0.081 0.000 0.887 56 S HN 0.312 nan 8.310 nan 0.000 0.516 57 K N 1.067 121.451 120.400 -0.027 0.000 2.217 57 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 57 K C 0.924 177.514 176.600 -0.016 0.000 1.051 57 K CA 0.960 57.236 56.287 -0.018 0.000 0.952 57 K CB -0.348 32.146 32.500 -0.010 0.000 0.736 57 K HN 0.863 nan 8.250 nan 0.000 0.453 58 S N -0.226 115.466 115.700 -0.014 0.000 2.661 58 S HA 0.393 4.863 4.470 -0.000 0.000 0.285 58 S C -0.557 174.034 174.600 -0.015 0.000 1.138 58 S CA -1.106 57.087 58.200 -0.012 0.000 0.855 58 S CB 1.393 64.591 63.200 -0.004 0.000 1.136 58 S HN -0.012 nan 8.310 nan 0.000 0.484 59 L N 2.214 123.427 121.223 -0.016 0.000 2.540 59 L HA 0.356 4.696 4.340 -0.000 0.000 0.276 59 L C -2.261 174.609 176.870 -0.001 0.000 1.212 59 L CA -0.874 53.955 54.840 -0.019 0.000 0.893 59 L CB -0.521 41.521 42.059 -0.028 0.000 1.138 59 L HN 0.551 nan 8.230 nan 0.000 0.491 60 P HA 0.157 nan 4.420 nan 0.000 0.270 60 P C -1.334 175.986 177.300 0.032 0.000 1.223 60 P CA -0.115 63.031 63.100 0.078 0.000 0.785 60 P CB 0.486 32.317 31.700 0.218 0.000 0.923 61 K N 0.840 121.268 120.400 0.047 0.000 2.471 61 K HA 0.394 4.714 4.320 -0.000 0.000 0.252 61 K C -0.212 176.415 176.600 0.045 0.000 0.938 61 K CA -0.456 55.843 56.287 0.019 0.000 0.796 61 K CB 1.827 34.343 32.500 0.027 0.000 1.161 61 K HN 0.503 nan 8.250 nan 0.000 0.425 62 T N -1.297 113.293 114.554 0.061 0.000 2.902 62 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 62 T C 0.233 174.977 174.700 0.072 0.000 0.992 62 T CA -0.616 61.533 62.100 0.081 0.000 1.015 62 T CB 1.123 70.083 68.868 0.155 0.000 1.044 62 T HN 0.511 nan 8.240 nan 0.000 0.520 63 S N 0.644 116.369 115.700 0.042 0.000 2.541 63 S HA 0.439 4.909 4.470 -0.000 0.000 0.271 63 S C -0.522 174.084 174.600 0.010 0.000 1.133 63 S CA -1.219 56.998 58.200 0.028 0.000 0.876 63 S CB 1.360 64.572 63.200 0.021 0.000 1.105 63 S HN 1.100 nan 8.310 nan 0.000 0.470 64 Q N 0.455 120.261 119.800 0.010 0.000 2.540 64 Q HA 0.353 4.693 4.340 -0.000 0.000 0.256 64 Q C -2.547 173.457 176.000 0.006 0.000 1.084 64 Q CA -1.182 54.629 55.803 0.014 0.000 0.956 64 Q CB -1.011 27.742 28.738 0.025 0.000 1.303 64 Q HN 0.358 nan 8.270 nan 0.000 0.509 65 P HA 0.185 nan 4.420 nan 0.000 0.271 65 P C -2.440 174.857 177.300 -0.003 0.000 1.216 65 P CA -1.145 61.900 63.100 -0.092 0.000 0.776 65 P CB -0.155 31.327 31.700 -0.363 0.000 0.881 66 P HA -0.067 nan 4.420 nan 0.000 0.265 66 P C 1.099 178.455 177.300 0.093 0.000 1.187 66 P CA 0.171 63.280 63.100 0.016 0.000 0.766 66 P CB 0.323 32.011 31.700 -0.019 0.000 0.820 67 V N 3.286 123.272 119.914 0.121 0.000 2.324 67 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 67 V C 2.486 178.668 176.094 0.146 0.000 1.060 67 V CA 2.752 65.151 62.300 0.164 0.000 1.042 67 V CB -1.660 30.216 31.823 0.089 0.000 0.650 67 V HN 0.863 nan 8.190 nan 0.000 0.450 68 G N -0.664 108.179 108.800 0.072 0.000 2.448 68 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 68 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 68 G C 1.536 176.443 174.900 0.013 0.000 1.127 68 G CA 0.942 46.069 45.100 0.044 0.000 0.766 68 G HN 0.455 nan 8.290 nan 0.000 0.552 69 L N -0.602 120.602 121.223 -0.033 0.000 2.072 69 L HA 0.251 4.591 4.340 -0.000 0.000 0.205 69 L C 2.425 179.182 176.870 -0.188 0.000 1.079 69 L CA 1.295 56.055 54.840 -0.134 0.000 0.752 69 L CB -0.565 41.364 42.059 -0.217 0.000 0.906 69 L HN 0.159 nan 8.230 nan 0.000 0.436 70 F N 0.064 119.932 119.950 -0.136 0.000 2.102 70 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 70 F C 2.550 178.219 175.800 -0.217 0.000 1.105 70 F CA 1.495 59.337 58.000 -0.263 0.000 1.239 70 F CB -1.237 37.692 39.000 -0.118 0.000 0.991 70 F HN 0.189 nan 8.300 nan 0.000 0.474 71 A N -0.168 122.763 122.820 0.186 0.000 1.892 71 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 71 A C 2.157 179.802 177.584 0.102 0.000 1.188 71 A CA 2.132 54.277 52.037 0.180 0.000 0.631 71 A CB -0.912 18.166 19.000 0.130 0.000 0.822 71 A HN 0.465 nan 8.150 nan 0.000 0.447 72 E N -1.096 119.120 120.200 0.027 0.000 2.051 72 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 72 E C 2.167 178.755 176.600 -0.019 0.000 0.991 72 E CA 1.568 57.969 56.400 0.002 0.000 0.799 72 E CB -0.339 29.344 29.700 -0.028 0.000 0.748 72 E HN 0.630 nan 8.360 nan 0.000 0.449 73 T N 0.529 115.022 114.554 -0.102 0.000 2.665 73 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 73 T C 1.560 176.229 174.700 -0.053 0.000 1.035 73 T CA 1.438 63.447 62.100 -0.152 0.000 1.151 73 T CB -0.386 68.290 68.868 -0.319 0.000 0.862 73 T HN 0.194 nan 8.240 nan 0.000 0.438 74 Y N 1.516 121.870 120.300 0.089 0.000 2.263 74 Y HA 0.039 4.589 4.550 -0.000 0.000 0.292 74 Y C 2.489 178.417 175.900 0.047 0.000 1.130 74 Y CA 0.069 58.214 58.100 0.076 0.000 1.179 74 Y CB -0.636 37.877 38.460 0.088 0.000 0.998 74 Y HN 0.355 nan 8.280 nan 0.000 0.532 75 E N -0.008 120.303 120.200 0.185 0.000 2.058 75 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 75 E C 1.844 178.489 176.600 0.075 0.000 0.997 75 E CA 1.211 57.675 56.400 0.108 0.000 0.801 75 E CB -0.189 29.557 29.700 0.077 0.000 0.746 75 E HN 0.445 nan 8.360 nan 0.000 0.450 76 N N 0.898 119.633 118.700 0.058 0.000 2.069 76 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 76 N C 1.974 177.513 175.510 0.049 0.000 1.031 76 N CA 0.917 53.990 53.050 0.039 0.000 0.852 76 N CB -0.374 38.123 38.487 0.016 0.000 1.018 76 N HN 0.150 nan 8.380 nan 0.000 0.423 77 L N 0.262 121.530 121.223 0.075 0.000 2.017 77 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 77 L C 2.231 179.142 176.870 0.068 0.000 1.073 77 L CA 0.798 55.686 54.840 0.080 0.000 0.745 77 L CB -0.498 41.638 42.059 0.127 0.000 0.894 77 L HN -0.014 nan 8.230 nan 0.000 0.432 78 V N -0.048 119.912 119.914 0.076 0.000 2.392 78 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 78 V C 2.436 178.553 176.094 0.038 0.000 1.059 78 V CA 1.758 64.089 62.300 0.052 0.000 1.051 78 V CB -0.542 31.311 31.823 0.051 0.000 0.658 78 V HN 0.428 nan 8.190 nan 0.000 0.455 79 K N -0.108 120.314 120.400 0.038 0.000 2.209 79 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 79 K C 1.998 178.612 176.600 0.023 0.000 1.048 79 K CA 1.082 57.385 56.287 0.027 0.000 0.940 79 K CB -0.156 32.359 32.500 0.025 0.000 0.729 79 K HN 0.419 nan 8.250 nan 0.000 0.451 80 K N -0.518 119.897 120.400 0.026 0.000 2.486 80 K HA 0.003 4.322 4.320 -0.000 0.000 0.194 80 K C 0.750 177.363 176.600 0.020 0.000 1.033 80 K CA 0.610 56.910 56.287 0.021 0.000 1.004 80 K CB 0.528 33.042 32.500 0.024 0.000 0.798 80 K HN 0.363 nan 8.250 nan 0.000 0.495 81 G N 1.095 109.908 108.800 0.022 0.000 2.134 81 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.209 81 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.209 81 G C 0.028 174.939 174.900 0.019 0.000 0.993 81 G CA -0.284 44.827 45.100 0.018 0.000 0.669 81 G HN 0.083 nan 8.290 nan 0.000 0.519 82 V N 1.657 121.587 119.914 0.026 0.000 2.572 82 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 82 V C 1.776 177.882 176.094 0.020 0.000 1.039 82 V CA 1.146 63.462 62.300 0.027 0.000 1.055 82 V CB 1.172 33.020 31.823 0.041 0.000 0.969 82 V HN 0.711 nan 8.190 nan 0.000 0.482 83 T N -0.628 113.934 114.554 0.013 0.000 3.014 83 T HA 0.211 4.560 4.350 -0.000 0.000 0.250 83 T C 0.282 174.981 174.700 -0.003 0.000 1.060 83 T CA 0.016 62.118 62.100 0.005 0.000 1.040 83 T CB 0.352 69.221 68.868 0.003 0.000 0.971 83 T HN 0.600 nan 8.240 nan 0.000 0.497 84 D N 0.352 120.751 120.400 -0.001 0.000 2.859 84 D HA 0.516 5.156 4.640 -0.000 0.000 0.223 84 D C -1.355 174.943 176.300 -0.004 0.000 1.218 84 D CA -0.475 53.517 54.000 -0.012 0.000 0.850 84 D CB 2.725 43.517 40.800 -0.013 0.000 1.656 84 D HN 0.231 nan 8.370 nan 0.000 0.484 85 I N 1.294 121.852 120.570 -0.021 0.000 2.436 85 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 85 I C -0.352 175.754 176.117 -0.017 0.000 1.010 85 I CA -0.951 60.351 61.300 0.002 0.000 1.098 85 I CB 2.321 40.330 38.000 0.016 0.000 1.266 85 I HN -0.046 nan 8.210 nan 0.000 0.434 86 V N 5.586 125.505 119.914 0.007 0.000 2.328 86 V HA 0.578 4.698 4.120 -0.000 0.000 0.278 86 V C 0.345 176.440 176.094 0.003 0.000 1.021 86 V CA -0.527 61.769 62.300 -0.007 0.000 0.838 86 V CB 1.274 33.093 31.823 -0.007 0.000 0.999 86 V HN 0.808 nan 8.190 nan 0.000 0.447 87 A N 7.047 129.861 122.820 -0.011 0.000 2.260 87 A HA 0.831 5.151 4.320 -0.000 0.000 0.314 87 A C -0.532 176.924 177.584 -0.214 0.000 1.257 87 A CA -0.367 51.636 52.037 -0.056 0.000 0.871 87 A CB 0.231 19.312 19.000 0.134 0.000 1.166 87 A HN 0.791 nan 8.150 nan 0.000 0.522 88 I N 3.867 124.224 120.570 -0.355 0.000 2.406 88 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 88 I C -0.442 175.417 176.117 -0.430 0.000 0.999 88 I CA -0.396 60.743 61.300 -0.268 0.000 1.124 88 I CB 1.353 39.287 38.000 -0.110 0.000 1.289 88 I HN 0.652 nan 8.210 nan 0.000 0.441 89 H N 5.117 124.205 119.070 0.029 0.000 2.894 89 H HA 0.491 5.046 4.556 -0.000 0.000 0.368 89 H C -0.488 174.841 175.328 0.002 0.000 1.181 89 H CA -0.809 55.255 56.048 0.027 0.000 1.146 89 H CB 2.298 32.074 29.762 0.022 0.000 1.839 89 H HN 0.513 nan 8.280 nan 0.000 0.557 90 L N -0.279 121.034 121.223 0.149 0.000 2.483 90 L HA 0.247 4.587 4.340 -0.000 0.000 0.275 90 L C 0.735 177.608 176.870 0.005 0.000 1.220 90 L CA -0.361 54.507 54.840 0.046 0.000 0.833 90 L CB 0.389 42.457 42.059 0.015 0.000 1.102 90 L HN 0.394 nan 8.230 nan 0.000 0.490 91 S N 2.367 118.036 115.700 -0.053 0.000 2.573 91 S HA 0.096 4.566 4.470 -0.000 0.000 0.297 91 S C -1.121 173.434 174.600 -0.076 0.000 1.280 91 S CA -0.655 57.489 58.200 -0.094 0.000 1.061 91 S CB 0.378 63.488 63.200 -0.150 0.000 0.812 91 S HN 0.758 nan 8.310 nan 0.000 0.500 92 P HA -0.020 nan 4.420 nan 0.000 0.225 92 P C 1.033 178.288 177.300 -0.075 0.000 1.148 92 P CA 1.083 64.143 63.100 -0.068 0.000 0.779 92 P CB -0.192 31.471 31.700 -0.062 0.000 0.780 93 A N -0.194 122.574 122.820 -0.087 0.000 2.019 93 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 93 A C 2.233 179.762 177.584 -0.093 0.000 1.164 93 A CA 1.183 53.169 52.037 -0.086 0.000 0.644 93 A CB -1.208 17.734 19.000 -0.096 0.000 0.805 93 A HN 0.194 nan 8.150 nan 0.000 0.449 94 L N -2.440 118.721 121.223 -0.103 0.000 2.316 94 L HA 0.204 4.544 4.340 -0.000 0.000 0.207 94 L C 0.944 177.732 176.870 -0.138 0.000 1.070 94 L CA 0.586 55.347 54.840 -0.131 0.000 0.820 94 L CB 0.206 42.186 42.059 -0.131 0.000 0.992 94 L HN 0.330 nan 8.230 nan 0.000 0.466 95 S N -1.450 114.191 115.700 -0.099 0.000 2.550 95 S HA 0.498 4.968 4.470 -0.000 0.000 0.270 95 S C 0.314 174.876 174.600 -0.064 0.000 1.145 95 S CA -0.178 57.972 58.200 -0.082 0.000 0.852 95 S CB 1.738 64.893 63.200 -0.075 0.000 1.119 95 S HN 0.156 nan 8.310 nan 0.000 0.465 96 G N 1.493 110.262 108.800 -0.052 0.000 3.026 96 G HA2 0.075 4.035 3.960 -0.000 0.000 0.208 96 G HA3 0.075 4.035 3.960 -0.000 0.000 0.208 96 G C 1.016 175.878 174.900 -0.063 0.000 1.169 96 G CA 0.777 45.846 45.100 -0.052 0.000 0.788 96 G HN 0.743 nan 8.290 nan 0.000 0.533 97 T N 1.096 115.615 114.554 -0.058 0.000 2.649 97 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 97 T C 2.179 176.719 174.700 -0.267 0.000 1.036 97 T CA 1.338 63.394 62.100 -0.074 0.000 1.157 97 T CB -0.153 68.690 68.868 -0.041 0.000 0.861 97 T HN 0.360 nan 8.240 nan 0.000 0.445 98 I N 0.627 121.053 120.570 -0.240 0.000 2.286 98 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 98 I C 2.416 178.391 176.117 -0.237 0.000 1.115 98 I CA 1.459 62.603 61.300 -0.260 0.000 1.392 98 I CB -0.050 37.912 38.000 -0.063 0.000 1.065 98 I HN 0.155 nan 8.210 nan 0.000 0.418 99 E N 1.002 121.102 120.200 -0.166 0.000 2.072 99 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 99 E C 2.255 178.754 176.600 -0.169 0.000 0.985 99 E CA 1.301 57.620 56.400 -0.134 0.000 0.801 99 E CB -0.471 29.180 29.700 -0.082 0.000 0.750 99 E HN 0.594 nan 8.360 nan 0.000 0.452 100 A N 1.110 123.828 122.820 -0.171 0.000 1.940 100 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 100 A C 2.452 179.780 177.584 -0.426 0.000 1.176 100 A CA 2.085 54.044 52.037 -0.131 0.000 0.631 100 A CB -0.678 18.367 19.000 0.074 0.000 0.814 100 A HN 0.251 nan 8.150 nan 0.000 0.446 101 S N -0.818 114.298 115.700 -0.973 0.000 2.348 101 S HA -0.213 4.257 4.470 -0.000 0.000 0.221 101 S C 2.252 176.598 174.600 -0.422 0.000 1.033 101 S CA 1.598 58.951 58.200 -1.413 0.000 1.010 101 S CB -0.368 62.148 63.200 -1.140 0.000 0.891 101 S HN 0.661 nan 8.310 nan 0.000 0.442 102 R N 0.324 120.660 120.500 -0.273 0.000 2.081 102 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 102 R C 2.442 178.684 176.300 -0.096 0.000 1.131 102 R CA 1.894 57.907 56.100 -0.146 0.000 0.960 102 R CB -0.349 29.882 30.300 -0.115 0.000 0.856 102 R HN 0.513 nan 8.270 nan 0.000 0.436 103 Q N -0.737 119.010 119.800 -0.089 0.000 2.084 103 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 103 Q C 2.119 178.135 176.000 0.027 0.000 0.978 103 Q CA 1.521 57.306 55.803 -0.029 0.000 0.844 103 Q CB -0.210 28.515 28.738 -0.022 0.000 0.898 103 Q HN 0.568 nan 8.270 nan 0.000 0.426 104 G N 0.715 109.558 108.800 0.072 0.000 2.418 104 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 104 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 104 G C 1.498 176.563 174.900 0.274 0.000 1.158 104 G CA 0.846 46.075 45.100 0.214 0.000 0.771 104 G HN 0.424 nan 8.290 nan 0.000 0.545 105 A N 0.870 123.814 122.820 0.207 0.000 1.902 105 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 105 A C 2.158 179.727 177.584 -0.024 0.000 1.181 105 A CA 1.956 53.971 52.037 -0.038 0.000 0.623 105 A CB -0.407 18.384 19.000 -0.349 0.000 0.818 105 A HN 0.471 nan 8.150 nan 0.000 0.443 106 E N -0.306 119.885 120.200 -0.015 0.000 2.051 106 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 106 E C 1.916 178.524 176.600 0.014 0.000 0.991 106 E CA 1.341 57.734 56.400 -0.013 0.000 0.799 106 E CB -0.325 29.366 29.700 -0.015 0.000 0.748 106 E HN 0.711 nan 8.360 nan 0.000 0.449 107 I N 1.107 121.701 120.570 0.041 0.000 2.179 107 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 107 I C 2.491 178.642 176.117 0.056 0.000 1.088 107 I CA 1.030 62.359 61.300 0.048 0.000 1.357 107 I CB -0.316 37.722 38.000 0.063 0.000 1.051 107 I HN 0.072 nan 8.210 nan 0.000 0.409 108 A N -0.265 122.608 122.820 0.087 0.000 2.121 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 108 A C 1.033 178.647 177.584 0.050 0.000 1.154 108 A CA 0.698 52.791 52.037 0.093 0.000 0.679 108 A CB -0.250 18.856 19.000 0.176 0.000 0.795 108 A HN 0.531 nan 8.150 nan 0.000 0.458 109 E N -2.016 118.197 120.200 0.022 0.000 2.440 109 E HA -0.239 4.111 4.350 -0.000 0.000 0.246 109 E C 0.237 176.829 176.600 -0.014 0.000 1.165 109 E CA 0.838 57.237 56.400 -0.002 0.000 0.726 109 E CB -2.505 27.197 29.700 0.004 0.000 1.271 109 E HN 0.859 nan 8.360 nan 0.000 0.397 110 A N 1.414 124.214 122.820 -0.035 0.000 2.304 110 A HA 0.518 4.838 4.320 -0.000 0.000 0.301 110 A C -1.699 175.815 177.584 -0.117 0.000 1.132 110 A CA -1.215 50.785 52.037 -0.062 0.000 0.819 110 A CB 0.472 19.436 19.000 -0.060 0.000 1.094 110 A HN -0.042 nan 8.150 nan 0.000 0.492 111 P HA 0.210 nan 4.420 nan 0.000 0.230 111 P C -0.911 176.310 177.300 -0.131 0.000 1.791 111 P CA 0.177 63.223 63.100 -0.089 0.000 1.020 111 P CB -0.236 31.434 31.700 -0.050 0.000 1.977 112 V N 1.985 121.774 119.914 -0.208 0.000 2.394 112 V HA 0.250 4.369 4.120 -0.000 0.000 0.282 112 V C 0.697 176.690 176.094 -0.167 0.000 1.031 112 V CA -0.132 62.008 62.300 -0.267 0.000 0.881 112 V CB 1.595 33.063 31.823 -0.592 0.000 0.982 112 V HN 0.216 nan 8.190 nan 0.000 0.451 113 T N 4.846 119.334 114.554 -0.110 0.000 2.738 113 T HA 0.414 4.764 4.350 -0.000 0.000 0.298 113 T C -0.116 174.547 174.700 -0.061 0.000 0.962 113 T CA -0.222 61.834 62.100 -0.073 0.000 0.972 113 T CB 1.073 69.913 68.868 -0.047 0.000 0.928 113 T HN 0.362 nan 8.240 nan 0.000 0.474 114 V N 6.140 126.022 119.914 -0.054 0.000 2.383 114 V HA 0.407 4.526 4.120 -0.000 0.000 0.275 114 V C -0.010 176.080 176.094 -0.006 0.000 1.036 114 V CA -0.671 61.620 62.300 -0.016 0.000 0.889 114 V CB 0.804 32.618 31.823 -0.015 0.000 0.985 114 V HN 0.723 nan 8.190 nan 0.000 0.459 115 L N 3.774 124.995 121.223 -0.002 0.000 2.329 115 L HA 0.533 4.873 4.340 -0.000 0.000 0.279 115 L C -0.272 176.605 176.870 0.011 0.000 1.014 115 L CA -0.716 54.121 54.840 -0.005 0.000 0.814 115 L CB 1.969 44.020 42.059 -0.013 0.000 1.257 115 L HN 0.537 nan 8.230 nan 0.000 0.424 116 D N 1.021 121.421 120.400 0.001 0.000 2.325 116 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 116 D C 1.150 177.438 176.300 -0.019 0.000 1.196 116 D CA -0.141 53.854 54.000 -0.009 0.000 0.866 116 D CB 1.455 42.231 40.800 -0.039 0.000 1.101 116 D HN 0.542 nan 8.370 nan 0.000 0.476 117 S N 2.950 118.650 115.700 0.000 0.000 2.447 117 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 117 S C 1.890 176.465 174.600 -0.042 0.000 1.006 117 S CA 0.738 58.964 58.200 0.042 0.000 0.957 117 S CB -0.463 62.792 63.200 0.092 0.000 0.773 117 S HN 0.985 nan 8.310 nan 0.000 0.507 118 G N -0.033 108.630 108.800 -0.229 0.000 2.205 118 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.261 118 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.261 118 G C 0.118 174.457 174.900 -0.935 0.000 0.980 118 G CA 0.699 45.427 45.100 -0.620 0.000 0.632 118 G HN 0.583 nan 8.290 nan 0.000 0.533 119 F N -1.382 118.533 119.950 -0.058 0.000 3.585 119 F HA 0.875 5.401 4.527 -0.000 0.000 0.307 119 F C 0.658 176.403 175.800 -0.091 0.000 1.405 119 F CA 0.114 58.061 58.000 -0.089 0.000 0.986 119 F CB 0.831 39.764 39.000 -0.110 0.000 1.695 119 F HN 0.300 nan 8.300 nan 0.000 0.470 120 T N -1.746 112.882 114.554 0.123 0.000 2.661 120 T HA 0.386 4.736 4.350 -0.000 0.000 0.303 120 T C -1.306 173.356 174.700 -0.063 0.000 1.658 120 T CA 0.341 62.446 62.100 0.008 0.000 0.974 120 T CB 0.710 69.565 68.868 -0.021 0.000 1.857 120 T HN 0.841 nan 8.240 nan 0.000 0.475 121 D N -0.378 119.970 120.400 -0.087 0.000 3.497 121 D HA -0.199 4.441 4.640 -0.000 0.000 0.178 121 D C 1.062 177.242 176.300 -0.200 0.000 1.185 121 D CA 1.964 55.888 54.000 -0.128 0.000 1.091 121 D CB -0.807 39.919 40.800 -0.123 0.000 0.574 121 D HN 0.641 nan 8.370 nan 0.000 0.650 122 Q N -0.397 119.241 119.800 -0.271 0.000 2.245 122 Q HA 0.241 4.581 4.340 -0.000 0.000 0.201 122 Q C 0.950 176.381 176.000 -0.948 0.000 0.955 122 Q CA 0.838 56.385 55.803 -0.428 0.000 0.870 122 Q CB 0.058 28.617 28.738 -0.297 0.000 0.945 122 Q HN 0.444 nan 8.270 nan 0.000 0.461 126 F N 3.068 122.998 119.950 -0.033 0.000 2.085 126 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 126 F C 2.353 178.146 175.800 -0.012 0.000 1.096 126 F CA 1.906 59.886 58.000 -0.033 0.000 1.227 126 F CB -1.094 37.868 39.000 -0.063 0.000 0.983 126 F HN 0.239 nan 8.300 nan 0.000 0.482 127 Q N -0.366 119.542 119.800 0.180 0.000 2.083 127 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 127 Q C 2.425 178.465 176.000 0.067 0.000 0.969 127 Q CA 1.425 57.295 55.803 0.111 0.000 0.838 127 Q CB -0.416 28.381 28.738 0.098 0.000 0.900 127 Q HN 0.252 nan 8.270 nan 0.000 0.436 128 V N 0.229 120.170 119.914 0.046 0.000 2.343 128 V HA -0.220 3.899 4.120 -0.000 0.000 0.247 128 V C 2.183 178.296 176.094 0.031 0.000 1.051 128 V CA 1.374 63.687 62.300 0.022 0.000 1.036 128 V CB -0.407 31.416 31.823 0.001 0.000 0.654 128 V HN 0.182 nan 8.190 nan 0.000 0.451 129 V N -0.085 119.858 119.914 0.049 0.000 2.307 129 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 129 V C 2.549 178.667 176.094 0.041 0.000 1.045 129 V CA 2.179 64.507 62.300 0.047 0.000 1.024 129 V CB -0.545 31.317 31.823 0.064 0.000 0.651 129 V HN 0.598 nan 8.190 nan 0.000 0.449 130 E N 0.970 121.200 120.200 0.050 0.000 2.038 130 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 130 E C 2.145 178.761 176.600 0.028 0.000 1.000 130 E CA 1.926 58.348 56.400 0.036 0.000 0.803 130 E CB -0.593 29.132 29.700 0.043 0.000 0.750 130 E HN 0.489 nan 8.360 nan 0.000 0.448 131 A N 0.638 123.476 122.820 0.029 0.000 1.908 131 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 131 A C 2.436 180.030 177.584 0.017 0.000 1.181 131 A CA 2.416 54.465 52.037 0.021 0.000 0.627 131 A CB -1.053 17.957 19.000 0.017 0.000 0.818 131 A HN 0.406 nan 8.150 nan 0.000 0.445 132 A N -0.315 122.515 122.820 0.018 0.000 1.929 132 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 132 A C 1.568 179.161 177.584 0.015 0.000 1.176 132 A CA 1.376 53.423 52.037 0.016 0.000 0.628 132 A CB -0.379 18.631 19.000 0.016 0.000 0.816 132 A HN 0.610 nan 8.150 nan 0.000 0.444 136 K N 0.850 121.256 120.400 0.010 0.000 2.057 136 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 136 K C 1.839 178.443 176.600 0.007 0.000 1.049 136 K CA 1.665 57.957 56.287 0.009 0.000 0.931 136 K CB -0.251 32.255 32.500 0.009 0.000 0.714 136 K HN 0.553 nan 8.250 nan 0.000 0.440 137 A N 0.128 122.952 122.820 0.007 0.000 2.216 137 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 137 A C 1.344 178.931 177.584 0.005 0.000 1.160 137 A CA 1.211 53.251 52.037 0.006 0.000 0.725 137 A CB -0.629 18.374 19.000 0.005 0.000 0.784 137 A HN 0.633 nan 8.150 nan 0.000 0.472 138 G N -2.166 106.637 108.800 0.006 0.000 2.132 138 G HA2 0.125 4.085 3.960 -0.000 0.000 0.228 138 G HA3 0.125 4.085 3.960 -0.000 0.000 0.228 138 G C 0.411 175.314 174.900 0.005 0.000 1.000 138 G CA 0.322 45.425 45.100 0.005 0.000 0.693 138 G HN 1.589 nan 8.290 nan 0.000 0.515 139 A N 0.145 122.969 122.820 0.005 0.000 2.492 139 A HA 0.657 4.977 4.320 -0.000 0.000 0.236 139 A C 1.259 178.845 177.584 0.004 0.000 1.078 139 A CA 1.004 53.044 52.037 0.005 0.000 0.773 139 A CB 0.213 19.216 19.000 0.006 0.000 1.023 139 A HN 2.088 nan 8.150 nan 0.000 0.504 140 S N 0.996 116.699 115.700 0.004 0.000 2.603 140 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 140 S C 1.051 175.652 174.600 0.002 0.000 1.317 140 S CA -0.023 58.178 58.200 0.002 0.000 1.012 140 S CB 0.648 63.849 63.200 0.002 0.000 0.926 140 S HN 1.205 nan 8.310 nan 0.000 0.539 141 L N 2.231 123.454 121.223 -0.000 0.000 2.013 141 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 141 L C 2.039 178.909 176.870 -0.001 0.000 1.073 141 L CA 2.088 56.926 54.840 -0.002 0.000 0.753 141 L CB -1.439 40.616 42.059 -0.006 0.000 0.890 141 L HN 0.886 nan 8.230 nan 0.000 0.432 142 N N -0.998 117.702 118.700 -0.001 0.000 2.149 142 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 142 N C 1.628 177.141 175.510 0.004 0.000 1.019 142 N CA 1.446 54.496 53.050 0.001 0.000 0.857 142 N CB -0.084 38.403 38.487 0.000 0.000 0.997 142 N HN 0.551 nan 8.380 nan 0.000 0.426 143 E N 0.674 120.877 120.200 0.005 0.000 2.072 143 E HA -0.100 4.249 4.350 -0.000 0.000 0.191 143 E C 1.956 178.561 176.600 0.009 0.000 0.985 143 E CA 0.675 57.079 56.400 0.007 0.000 0.801 143 E CB 0.045 29.749 29.700 0.006 0.000 0.750 143 E HN 0.364 nan 8.360 nan 0.000 0.452 144 I N 1.069 121.644 120.570 0.008 0.000 2.179 144 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 144 I C 2.296 178.421 176.117 0.012 0.000 1.088 144 I CA 1.074 62.380 61.300 0.010 0.000 1.357 144 I CB -0.207 37.798 38.000 0.008 0.000 1.051 144 I HN 0.125 nan 8.210 nan 0.000 0.409 145 L N 0.356 121.584 121.223 0.008 0.000 2.046 145 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 145 L C 2.881 179.760 176.870 0.014 0.000 1.077 145 L CA 1.352 56.197 54.840 0.009 0.000 0.747 145 L CB -0.831 41.230 42.059 0.002 0.000 0.896 145 L HN 0.250 nan 8.230 nan 0.000 0.432 146 A N 0.203 123.031 122.820 0.014 0.000 1.883 146 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 146 A C 2.542 180.140 177.584 0.023 0.000 1.186 146 A CA 1.939 53.987 52.037 0.017 0.000 0.624 146 A CB -0.762 18.246 19.000 0.014 0.000 0.822 146 A HN 0.410 nan 8.150 nan 0.000 0.444 147 A N -0.706 122.128 122.820 0.022 0.000 1.902 147 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 147 A C 2.245 179.851 177.584 0.037 0.000 1.181 147 A CA 1.744 53.797 52.037 0.026 0.000 0.623 147 A CB -0.978 18.035 19.000 0.021 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.443 148 V N -0.035 119.901 119.914 0.037 0.000 2.287 148 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 148 V C 2.793 178.924 176.094 0.062 0.000 1.053 148 V CA 2.476 64.806 62.300 0.050 0.000 1.027 148 V CB -0.746 31.099 31.823 0.038 0.000 0.646 148 V HN 0.712 nan 8.190 nan 0.000 0.447 149 Q N 0.466 120.296 119.800 0.049 0.000 2.084 149 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 149 Q C 2.127 178.166 176.000 0.065 0.000 0.978 149 Q CA 2.276 58.111 55.803 0.053 0.000 0.844 149 Q CB -0.716 28.044 28.738 0.036 0.000 0.898 149 Q HN 0.594 nan 8.270 nan 0.000 0.426 150 A N 0.326 123.179 122.820 0.055 0.000 1.883 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 150 A C 2.189 179.818 177.584 0.075 0.000 1.186 150 A CA 1.664 53.735 52.037 0.057 0.000 0.624 150 A CB -0.842 18.184 19.000 0.042 0.000 0.822 150 A HN 0.488 nan 8.150 nan 0.000 0.444 151 I N -0.605 120.012 120.570 0.078 0.000 2.179 151 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 151 I C 2.595 178.799 176.117 0.147 0.000 1.088 151 I CA 1.921 63.277 61.300 0.094 0.000 1.357 151 I CB -0.335 37.723 38.000 0.097 0.000 1.051 151 I HN 0.420 nan 8.210 nan 0.000 0.409 152 K N 1.149 121.653 120.400 0.172 0.000 2.063 152 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 152 K C 2.255 179.013 176.600 0.263 0.000 1.048 152 K CA 2.090 58.536 56.287 0.264 0.000 0.928 152 K CB -0.115 32.505 32.500 0.201 0.000 0.713 152 K HN 0.373 nan 8.250 nan 0.000 0.442 153 S N 0.015 115.815 115.700 0.168 0.000 2.474 153 S HA -0.065 4.404 4.470 -0.000 0.000 0.235 153 S C 1.263 175.960 174.600 0.160 0.000 0.997 153 S CA 0.862 59.149 58.200 0.144 0.000 0.949 153 S CB -0.002 63.255 63.200 0.095 0.000 0.766 153 S HN 0.308 nan 8.310 nan 0.000 0.517 154 K N 0.752 121.253 120.400 0.167 0.000 2.414 154 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 154 K C -0.506 176.220 176.600 0.210 0.000 1.026 154 K CA -0.048 56.354 56.287 0.191 0.000 1.108 154 K CB 0.986 33.577 32.500 0.152 0.000 0.855 154 K HN 0.226 nan 8.250 nan 0.000 0.517 155 T N 1.416 116.071 114.554 0.170 0.000 2.867 155 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 155 T C -0.479 174.233 174.700 0.020 0.000 1.000 155 T CA -0.493 61.613 62.100 0.010 0.000 1.042 155 T CB 1.727 70.465 68.868 -0.216 0.000 0.973 155 T HN 0.039 nan 8.240 nan 0.000 0.465 156 E N 1.506 121.681 120.200 -0.042 0.000 2.288 156 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 156 E C -1.283 175.158 176.600 -0.266 0.000 0.885 156 E CA -0.796 55.583 56.400 -0.037 0.000 0.767 156 E CB 2.643 32.476 29.700 0.222 0.000 1.220 156 E HN 0.351 nan 8.360 nan 0.000 0.427 157 L N 3.110 124.117 121.223 -0.360 0.000 2.376 157 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 157 L C -1.851 174.665 176.870 -0.590 0.000 0.987 157 L CA -0.655 53.989 54.840 -0.327 0.000 0.828 157 L CB 0.769 42.771 42.059 -0.094 0.000 1.249 157 L HN 0.552 nan 8.230 nan 0.000 0.409 158 Y N 5.595 125.841 120.300 -0.090 0.000 2.341 158 Y HA 0.560 5.110 4.550 -0.000 0.000 0.338 158 Y C -0.197 175.492 175.900 -0.352 0.000 0.965 158 Y CA -0.587 57.375 58.100 -0.230 0.000 1.108 158 Y CB 1.994 40.292 38.460 -0.269 0.000 1.180 158 Y HN 0.447 nan 8.280 nan 0.000 0.458 159 I N 2.353 122.716 120.570 -0.346 0.000 2.465 159 I HA 0.847 5.016 4.170 -0.000 0.000 0.291 159 I C -0.346 175.327 176.117 -0.740 0.000 1.014 159 I CA -0.456 60.520 61.300 -0.540 0.000 1.093 159 I CB 1.441 39.236 38.000 -0.342 0.000 1.267 159 I HN 0.741 nan 8.210 nan 0.000 0.431 160 G N 6.980 114.952 108.800 -1.381 0.000 2.379 160 G HA2 0.594 4.554 3.960 -0.000 0.000 0.327 160 G HA3 0.594 4.554 3.960 -0.000 0.000 0.327 160 G C -0.921 173.607 174.900 -0.619 0.000 1.145 160 G CA -0.498 43.937 45.100 -1.108 0.000 0.905 160 G HN 0.712 nan 8.290 nan 0.000 0.466 161 V N -0.279 119.573 119.914 -0.103 0.000 2.960 161 V HA 0.753 4.873 4.120 -0.000 0.000 0.315 161 V C 0.415 176.688 176.094 0.298 0.000 1.087 161 V CA -0.672 61.655 62.300 0.046 0.000 0.982 161 V CB 1.887 33.716 31.823 0.009 0.000 1.039 161 V HN 0.522 nan 8.190 nan 0.000 0.437 162 S N 0.611 116.456 115.700 0.241 0.000 2.539 162 S HA 0.306 4.776 4.470 -0.000 0.000 0.221 162 S C 0.546 175.219 174.600 0.122 0.000 0.987 162 S CA 0.659 59.002 58.200 0.239 0.000 0.929 162 S CB 0.122 63.467 63.200 0.241 0.000 0.832 162 S HN 1.086 nan 8.310 nan 0.000 0.492 163 T N 0.207 114.816 114.554 0.092 0.000 2.932 163 T HA 0.504 4.853 4.350 -0.000 0.000 0.318 163 T C -0.368 174.358 174.700 0.043 0.000 1.265 163 T CA -0.569 61.566 62.100 0.057 0.000 1.036 163 T CB 0.891 69.787 68.868 0.046 0.000 1.209 163 T HN 0.015 nan 8.240 nan 0.000 0.484 164 L N 2.582 123.824 121.223 0.031 0.000 2.607 164 L HA 0.353 4.693 4.340 -0.000 0.000 0.228 164 L C 2.363 179.245 176.870 0.021 0.000 1.123 164 L CA 0.097 54.952 54.840 0.024 0.000 0.890 164 L CB -0.018 42.052 42.059 0.019 0.000 1.103 164 L HN 0.774 nan 8.230 nan 0.000 0.468 165 E N 1.129 121.341 120.200 0.019 0.000 2.077 165 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 165 E C 1.556 178.162 176.600 0.009 0.000 0.989 165 E CA 1.253 57.660 56.400 0.013 0.000 0.800 165 E CB 0.180 29.887 29.700 0.010 0.000 0.746 165 E HN 0.559 nan 8.360 nan 0.000 0.452 166 N N 0.408 119.114 118.700 0.011 0.000 2.142 166 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 166 N C 2.192 177.715 175.510 0.022 0.000 1.023 166 N CA 0.875 53.925 53.050 -0.001 0.000 0.852 166 N CB -0.122 38.366 38.487 0.002 0.000 0.998 166 N HN 0.207 nan 8.380 nan 0.000 0.424 167 L N 0.911 122.159 121.223 0.042 0.000 2.046 167 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 167 L C 2.391 179.291 176.870 0.050 0.000 1.077 167 L CA 0.823 55.699 54.840 0.060 0.000 0.747 167 L CB -0.380 41.699 42.059 0.034 0.000 0.896 167 L HN -0.029 nan 8.230 nan 0.000 0.432 168 V N -0.232 119.700 119.914 0.030 0.000 2.270 168 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 168 V C 2.390 178.498 176.094 0.023 0.000 1.043 168 V CA 1.766 64.080 62.300 0.023 0.000 1.014 168 V CB -0.439 31.393 31.823 0.015 0.000 0.645 168 V HN 0.395 nan 8.190 nan 0.000 0.447 169 K N 0.106 120.515 120.400 0.014 0.000 2.217 169 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 169 K C 1.953 178.556 176.600 0.006 0.000 1.051 169 K CA 1.178 57.468 56.287 0.004 0.000 0.952 169 K CB -0.342 32.151 32.500 -0.010 0.000 0.736 169 K HN 0.546 nan 8.250 nan 0.000 0.453 170 G N -0.484 108.325 108.800 0.016 0.000 3.042 170 G HA2 0.139 4.099 3.960 -0.000 0.000 0.212 170 G HA3 0.139 4.099 3.960 -0.000 0.000 0.212 170 G C 0.887 175.889 174.900 0.169 0.000 1.166 170 G CA 0.427 45.569 45.100 0.071 0.000 0.767 170 G HN 0.380 nan 8.290 nan 0.000 0.546 171 G N 0.025 108.885 108.800 0.100 0.000 2.217 171 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 171 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 171 G C 1.236 176.163 174.900 0.046 0.000 0.990 171 G CA 0.520 45.658 45.100 0.064 0.000 0.627 171 G HN 0.417 nan 8.290 nan 0.000 0.522 172 R N -0.079 120.462 120.500 0.068 0.000 2.307 172 R HA 0.386 4.726 4.340 -0.000 0.000 0.199 172 R C 2.260 178.562 176.300 0.004 0.000 1.000 172 R CA 0.735 56.841 56.100 0.010 0.000 1.023 172 R CB -0.514 29.769 30.300 -0.028 0.000 0.908 172 R HN 0.516 nan 8.270 nan 0.000 0.473 173 I N 0.102 120.683 120.570 0.019 0.000 2.399 173 I HA -0.175 3.994 4.170 -0.000 0.000 0.254 173 I C 1.845 177.961 176.117 -0.002 0.000 1.146 173 I CA 1.439 62.744 61.300 0.008 0.000 1.412 173 I CB -0.534 37.474 38.000 0.013 0.000 1.076 173 I HN 0.256 nan 8.210 nan 0.000 0.432 174 G N -0.085 108.713 108.800 -0.002 0.000 2.501 174 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 174 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 174 G C 1.656 176.546 174.900 -0.017 0.000 1.114 174 G CA 0.332 45.427 45.100 -0.008 0.000 0.757 174 G HN 0.283 nan 8.290 nan 0.000 0.559 175 R N -0.375 120.110 120.500 -0.024 0.000 2.290 175 R HA 0.157 4.497 4.340 -0.000 0.000 0.197 175 R C 0.289 176.570 176.300 -0.031 0.000 0.913 175 R CA -0.083 55.997 56.100 -0.034 0.000 1.040 175 R CB 0.042 30.312 30.300 -0.049 0.000 0.992 175 R HN 0.246 nan 8.270 nan 0.000 0.500 176 V N 3.061 122.961 119.914 -0.023 0.000 2.455 176 V HA 0.089 4.209 4.120 -0.000 0.000 0.273 176 V C 0.568 176.654 176.094 -0.013 0.000 1.045 176 V CA -0.084 62.203 62.300 -0.021 0.000 0.976 176 V CB 1.140 32.954 31.823 -0.016 0.000 0.993 176 V HN 0.238 nan 8.190 nan 0.000 0.475 177 T N 2.229 116.776 114.554 -0.012 0.000 2.788 177 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 177 T C 0.177 174.878 174.700 0.002 0.000 1.009 177 T CA -0.261 61.836 62.100 -0.004 0.000 0.949 177 T CB 1.154 70.019 68.868 -0.004 0.000 0.946 177 T HN 0.794 nan 8.240 nan 0.000 0.453 185 N N 1.003 119.714 118.700 0.017 0.000 2.707 185 N HA 0.542 5.282 4.740 -0.000 0.000 0.235 185 N C -1.541 173.980 175.510 0.018 0.000 1.028 185 N CA 0.239 53.302 53.050 0.021 0.000 0.906 185 N CB 1.462 39.959 38.487 0.018 0.000 1.131 185 N HN -0.027 nan 8.380 nan 0.000 0.509 186 V N 2.605 122.534 119.914 0.024 0.000 3.167 186 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 186 V C -1.669 174.438 176.094 0.022 0.000 1.379 186 V CA -0.880 61.427 62.300 0.010 0.000 1.019 186 V CB 2.230 34.057 31.823 0.006 0.000 1.115 186 V HN 0.357 nan 8.190 nan 0.000 0.442 187 K N 3.758 124.139 120.400 -0.031 0.000 2.248 187 K HA 0.663 4.982 4.320 -0.000 0.000 0.281 187 K C -1.009 175.590 176.600 -0.001 0.000 1.054 187 K CA -0.284 55.964 56.287 -0.065 0.000 0.903 187 K CB 1.573 33.798 32.500 -0.458 0.000 1.077 187 K HN 0.514 nan 8.250 nan 0.000 0.474 188 V N 2.966 122.967 119.914 0.146 0.000 2.709 188 V HA 0.392 4.511 4.120 -0.000 0.000 0.308 188 V C 0.046 176.214 176.094 0.124 0.000 1.062 188 V CA -0.990 61.368 62.300 0.096 0.000 0.901 188 V CB 2.110 33.956 31.823 0.039 0.000 1.003 188 V HN 0.462 nan 8.190 nan 0.000 0.425 192 L N 1.872 123.003 121.223 -0.153 0.000 2.295 192 L HA 0.718 5.058 4.340 -0.000 0.000 0.288 192 L C 0.053 176.880 176.870 -0.072 0.000 1.079 192 L CA 0.428 55.216 54.840 -0.088 0.000 0.830 192 L CB 0.141 42.178 42.059 -0.036 0.000 1.200 192 L HN 0.619 nan 8.230 nan 0.000 0.438 193 K N 4.810 125.160 120.400 -0.083 0.000 2.637 193 K HA 0.514 4.834 4.320 -0.000 0.000 0.248 193 K C 0.094 176.646 176.600 -0.080 0.000 0.971 193 K CA -0.294 55.956 56.287 -0.061 0.000 0.858 193 K CB 0.591 33.082 32.500 -0.015 0.000 1.170 193 K HN 0.856 nan 8.250 nan 0.000 0.443 194 N N 1.408 120.040 118.700 -0.114 0.000 1.298 194 N HA -0.303 4.437 4.740 -0.000 0.000 0.150 194 N C -0.595 174.840 175.510 -0.125 0.000 0.831 194 N CA 1.621 54.606 53.050 -0.108 0.000 0.997 194 N CB -0.824 37.627 38.487 -0.061 0.000 1.257 194 N HN 0.839 nan 8.380 nan 0.000 0.511 195 D N 1.761 122.107 120.400 -0.090 0.000 2.388 195 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 195 D C -0.299 175.957 176.300 -0.074 0.000 1.133 195 D CA 0.366 54.315 54.000 -0.086 0.000 0.831 195 D CB -0.399 40.361 40.800 -0.067 0.000 0.962 195 D HN 0.660 nan 8.370 nan 0.000 0.502 196 E N -0.479 119.678 120.200 -0.073 0.000 2.429 196 E HA 0.463 4.812 4.350 -0.000 0.000 0.276 196 E C -0.963 175.600 176.600 -0.063 0.000 0.953 196 E CA -1.128 55.237 56.400 -0.058 0.000 0.787 196 E CB 1.422 31.099 29.700 -0.040 0.000 1.307 196 E HN -0.074 nan 8.360 nan 0.000 0.458 197 L N 1.930 123.120 121.223 -0.055 0.000 2.315 197 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 197 L C 0.068 176.914 176.870 -0.040 0.000 1.088 197 L CA -0.561 54.244 54.840 -0.059 0.000 0.899 197 L CB 0.416 42.437 42.059 -0.063 0.000 1.277 197 L HN 0.461 nan 8.230 nan 0.000 0.431 198 K N 2.667 123.049 120.400 -0.030 0.000 2.315 198 K HA 0.140 4.460 4.320 -0.000 0.000 0.291 198 K C -0.188 176.413 176.600 0.002 0.000 1.074 198 K CA -0.346 55.939 56.287 -0.004 0.000 0.936 198 K CB 0.428 32.938 32.500 0.016 0.000 1.049 198 K HN 0.371 nan 8.250 nan 0.000 0.471 199 T N 5.696 120.251 114.554 0.001 0.000 2.829 199 T HA 0.031 4.380 4.350 -0.000 0.000 0.293 199 T C 1.257 175.974 174.700 0.028 0.000 0.970 199 T CA 0.080 62.181 62.100 0.003 0.000 1.168 199 T CB 0.371 69.242 68.868 0.005 0.000 0.911 199 T HN 0.552 nan 8.240 nan 0.000 0.535 200 L N 3.579 124.816 121.223 0.023 0.000 2.362 200 L HA 0.440 4.780 4.340 -0.000 0.000 0.204 200 L C 0.635 177.552 176.870 0.078 0.000 1.060 200 L CA 0.088 54.970 54.840 0.070 0.000 0.827 200 L CB 0.229 42.341 42.059 0.088 0.000 1.027 200 L HN 0.383 nan 8.230 nan 0.000 0.474 201 V N -0.141 119.798 119.914 0.043 0.000 3.120 201 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 201 V C -1.707 174.410 176.094 0.038 0.000 1.238 201 V CA -0.655 61.685 62.300 0.067 0.000 1.008 201 V CB 2.776 34.679 31.823 0.133 0.000 1.064 201 V HN 0.143 nan 8.190 nan 0.000 0.434 202 K N 2.588 123.007 120.400 0.032 0.000 2.468 202 K HA 0.849 5.169 4.320 -0.000 0.000 0.252 202 K C -0.585 176.011 176.600 -0.008 0.000 0.932 202 K CA 0.129 56.422 56.287 0.009 0.000 0.794 202 K CB 2.163 34.670 32.500 0.012 0.000 1.241 202 K HN 1.186 nan 8.250 nan 0.000 0.428 203 G N 1.827 110.601 108.800 -0.044 0.000 2.488 203 G HA2 0.210 4.170 3.960 -0.000 0.000 0.301 203 G HA3 0.210 4.170 3.960 -0.000 0.000 0.301 203 G C -0.787 174.058 174.900 -0.092 0.000 1.339 203 G CA -0.568 44.495 45.100 -0.062 0.000 0.803 203 G HN 0.585 nan 8.290 nan 0.000 0.482 204 R N -1.268 119.181 120.500 -0.085 0.000 2.142 204 R HA 0.342 4.682 4.340 -0.000 0.000 0.204 204 R C 1.413 177.656 176.300 -0.096 0.000 1.059 204 R CA 1.079 57.136 56.100 -0.072 0.000 1.055 204 R CB 0.241 30.518 30.300 -0.039 0.000 0.976 204 R HN 0.687 nan 8.270 nan 0.000 0.483 205 G N -1.059 107.673 108.800 -0.113 0.000 2.705 205 G HA2 0.062 4.022 3.960 -0.000 0.000 0.299 205 G HA3 0.062 4.022 3.960 -0.000 0.000 0.299 205 G C -0.246 174.540 174.900 -0.191 0.000 1.315 205 G CA -0.558 44.480 45.100 -0.103 0.000 1.045 205 G HN 0.080 nan 8.290 nan 0.000 0.517 206 N N 0.042 118.685 118.700 -0.096 0.000 2.453 206 N HA -0.098 4.642 4.740 -0.000 0.000 0.183 206 N C 2.134 177.624 175.510 -0.034 0.000 1.041 206 N CA 0.585 53.608 53.050 -0.045 0.000 0.900 206 N CB 0.122 38.679 38.487 0.116 0.000 0.961 206 N HN 0.652 nan 8.380 nan 0.000 0.443 207 K N 0.388 120.763 120.400 -0.041 0.000 2.362 207 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 207 K C 1.020 177.619 176.600 -0.002 0.000 1.046 207 K CA 0.940 57.228 56.287 0.002 0.000 0.952 207 K CB -0.493 32.009 32.500 0.003 0.000 0.753 207 K HN -0.039 nan 8.250 nan 0.000 0.466 208 T N 1.372 115.853 114.554 -0.121 0.000 2.720 208 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 208 T C 1.391 176.149 174.700 0.096 0.000 1.037 208 T CA 1.549 63.581 62.100 -0.113 0.000 1.144 208 T CB -0.243 68.423 68.868 -0.337 0.000 0.864 208 T HN 0.184 nan 8.240 nan 0.000 0.444 209 F N 1.693 121.765 119.950 0.203 0.000 2.187 209 F HA 0.021 4.548 4.527 -0.000 0.000 0.295 209 F C 2.934 178.890 175.800 0.259 0.000 1.091 209 F CA 1.014 59.186 58.000 0.287 0.000 1.308 209 F CB -1.605 37.497 39.000 0.171 0.000 1.030 209 F HN 0.233 nan 8.300 nan 0.000 0.487 210 T N -1.925 112.807 114.554 0.296 0.000 2.896 210 T HA -0.132 4.218 4.350 -0.000 0.000 0.263 210 T C 2.016 176.793 174.700 0.129 0.000 1.050 210 T CA 1.145 63.343 62.100 0.163 0.000 1.140 210 T CB -0.365 68.561 68.868 0.096 0.000 0.877 210 T HN 0.190 nan 8.240 nan 0.000 0.457 211 K N -0.128 120.357 120.400 0.142 0.000 2.026 211 K HA -0.140 4.179 4.320 -0.000 0.000 0.208 211 K C 2.129 178.796 176.600 0.112 0.000 1.048 211 K CA 1.527 57.878 56.287 0.106 0.000 0.929 211 K CB -0.454 32.106 32.500 0.100 0.000 0.713 211 K HN 0.567 nan 8.250 nan 0.000 0.439 212 W N 1.494 122.850 121.300 0.094 0.000 2.335 212 W HA -0.265 4.394 4.660 -0.000 0.000 0.311 212 W C 1.685 178.251 176.519 0.079 0.000 1.213 212 W CA 1.482 58.886 57.345 0.100 0.000 1.274 212 W CB -0.597 28.955 29.460 0.153 0.000 1.148 212 W HN 0.194 nan 8.180 nan 0.000 0.498 213 L N 1.470 122.488 121.223 -0.342 0.000 2.017 213 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 213 L C 2.002 178.594 176.870 -0.463 0.000 1.073 213 L CA 2.565 56.989 54.840 -0.694 0.000 0.745 213 L CB -1.283 40.684 42.059 -0.153 0.000 0.894 213 L HN -0.078 nan 8.230 nan 0.000 0.432 214 D N -0.645 119.628 120.400 -0.212 0.000 2.104 214 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 214 D C 2.412 178.583 176.300 -0.214 0.000 0.994 214 D CA 1.734 55.657 54.000 -0.128 0.000 0.830 214 D CB -0.324 40.479 40.800 0.005 0.000 0.959 214 D HN 0.584 nan 8.370 nan 0.000 0.452 215 S N -0.174 115.393 115.700 -0.221 0.000 2.356 215 S HA -0.259 4.211 4.470 -0.000 0.000 0.223 215 S C 2.216 176.635 174.600 -0.303 0.000 1.032 215 S CA 1.023 59.103 58.200 -0.200 0.000 1.005 215 S CB -1.008 62.118 63.200 -0.123 0.000 0.867 215 S HN 0.341 nan 8.310 nan 0.000 0.449 216 Y N 2.437 122.359 120.300 -0.630 0.000 2.081 216 Y HA -0.126 4.424 4.550 -0.000 0.000 0.280 216 Y C 2.168 177.787 175.900 -0.468 0.000 1.163 216 Y CA 1.990 59.715 58.100 -0.625 0.000 1.135 216 Y CB -0.604 37.208 38.460 -1.080 0.000 0.970 216 Y HN 0.256 nan 8.280 nan 0.000 0.498 217 L N -0.443 120.457 121.223 -0.537 0.000 2.046 217 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 217 L C 2.787 179.191 176.870 -0.777 0.000 1.077 217 L CA 1.143 55.528 54.840 -0.760 0.000 0.747 217 L CB -1.026 40.354 42.059 -1.131 0.000 0.896 217 L HN 0.351 nan 8.230 nan 0.000 0.432 218 A N 0.096 122.576 122.820 -0.566 0.000 1.902 218 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 218 A C 2.350 179.850 177.584 -0.139 0.000 1.181 218 A CA 1.796 53.714 52.037 -0.199 0.000 0.623 218 A CB -0.323 18.644 19.000 -0.055 0.000 0.818 218 A HN 0.323 nan 8.150 nan 0.000 0.443 219 K N -1.018 119.253 120.400 -0.216 0.000 2.103 219 K HA -0.050 4.270 4.320 -0.000 0.000 0.204 219 K C 1.293 177.843 176.600 -0.083 0.000 1.052 219 K CA 1.647 57.846 56.287 -0.148 0.000 0.945 219 K CB -0.109 32.282 32.500 -0.182 0.000 0.722 219 K HN 0.587 nan 8.250 nan 0.000 0.443 220 N N -0.942 117.590 118.700 -0.280 0.000 2.273 220 N HA -0.048 4.691 4.740 -0.000 0.000 0.192 220 N C 1.241 176.614 175.510 -0.229 0.000 1.132 220 N CA 0.263 53.127 53.050 -0.310 0.000 0.887 220 N CB 0.747 38.850 38.487 -0.640 0.000 1.048 220 N HN 0.023 nan 8.380 nan 0.000 0.490 221 S N 0.715 116.333 115.700 -0.137 0.000 2.481 221 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 221 S C 1.808 176.430 174.600 0.036 0.000 0.996 221 S CA 0.443 58.633 58.200 -0.016 0.000 0.942 221 S CB -0.698 62.505 63.200 0.006 0.000 0.768 221 S HN 0.511 nan 8.310 nan 0.000 0.520 222 H N 1.687 120.776 119.070 0.031 0.000 2.457 222 H HA 0.022 4.577 4.556 -0.000 0.000 0.297 222 H C 1.061 176.414 175.328 0.042 0.000 1.092 222 H CA 0.898 56.966 56.048 0.034 0.000 1.309 222 H CB -0.457 29.305 29.762 0.001 0.000 1.382 222 H HN 0.392 nan 8.280 nan 0.000 0.535 223 R N 2.566 122.634 120.500 -0.720 0.000 2.288 223 R HA 0.180 4.520 4.340 -0.000 0.000 0.330 223 R C -2.514 173.813 176.300 0.045 0.000 1.069 223 R CA -1.820 54.062 56.100 -0.364 0.000 0.941 223 R CB 0.417 30.361 30.300 -0.594 0.000 0.998 223 R HN 0.117 nan 8.270 nan 0.000 0.452 224 P HA -0.065 nan 4.420 nan 0.000 0.260 224 P C -0.564 176.875 177.300 0.232 0.000 1.185 224 P CA 0.533 63.729 63.100 0.160 0.000 0.763 224 P CB 0.339 32.108 31.700 0.115 0.000 0.776 225 I N 2.581 123.266 120.570 0.191 0.000 2.441 225 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 225 I C 1.461 177.644 176.117 0.111 0.000 1.049 225 I CA 0.068 61.373 61.300 0.007 0.000 1.381 225 I CB 1.284 39.183 38.000 -0.168 0.000 1.409 225 I HN 0.376 nan 8.210 nan 0.000 0.523 226 A N 5.113 127.916 122.820 -0.029 0.000 1.984 226 A HA 0.096 4.416 4.320 -0.000 0.000 0.214 226 A C 0.695 178.248 177.584 -0.052 0.000 1.173 226 A CA 0.816 52.841 52.037 -0.019 0.000 0.673 226 A CB 0.066 19.013 19.000 -0.088 0.000 0.830 226 A HN 0.794 nan 8.150 nan 0.000 0.453 227 E N -1.639 118.429 120.200 -0.219 0.000 2.422 227 E HA 0.572 4.922 4.350 -0.000 0.000 0.289 227 E C -2.008 174.337 176.600 -0.424 0.000 0.985 227 E CA -0.528 55.690 56.400 -0.302 0.000 0.812 227 E CB 1.260 30.633 29.700 -0.545 0.000 1.226 227 E HN 0.252 nan 8.360 nan 0.000 0.419 228 I N 2.866 123.248 120.570 -0.313 0.000 2.656 228 I HA 0.841 5.011 4.170 -0.000 0.000 0.292 228 I C -1.762 174.362 176.117 0.012 0.000 1.144 228 I CA -0.487 60.682 61.300 -0.217 0.000 1.038 228 I CB 1.701 39.431 38.000 -0.451 0.000 1.244 228 I HN 0.684 nan 8.210 nan 0.000 0.420 229 A N 7.561 130.465 122.820 0.140 0.000 2.454 229 A HA 0.886 5.206 4.320 -0.000 0.000 0.302 229 A C -1.436 176.216 177.584 0.114 0.000 1.079 229 A CA -0.546 51.584 52.037 0.156 0.000 0.731 229 A CB 1.457 20.592 19.000 0.226 0.000 1.299 229 A HN 0.609 nan 8.150 nan 0.000 0.413 230 I N 0.964 121.602 120.570 0.114 0.000 2.545 230 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 230 I C -0.106 176.099 176.117 0.146 0.000 1.040 230 I CA -0.268 61.117 61.300 0.141 0.000 1.068 230 I CB 2.478 40.566 38.000 0.147 0.000 1.251 230 I HN 0.560 nan 8.210 nan 0.000 0.424 231 S N 3.854 119.637 115.700 0.139 0.000 2.638 231 S HA 0.786 5.256 4.470 -0.000 0.000 0.302 231 S C -1.397 173.315 174.600 0.186 0.000 1.096 231 S CA -0.643 57.608 58.200 0.085 0.000 0.953 231 S CB 2.048 65.222 63.200 -0.044 0.000 1.107 231 S HN 0.558 nan 8.310 nan 0.000 0.503 232 Y N -1.487 118.845 120.300 0.055 0.000 2.571 232 Y HA 0.850 5.400 4.550 0.000 0.000 0.341 232 Y C -1.002 174.929 175.900 0.052 0.000 1.076 232 Y CA -1.512 56.630 58.100 0.071 0.000 1.029 232 Y CB 0.796 39.301 38.460 0.076 0.000 1.308 232 Y HN 0.712 nan 8.280 nan 0.000 0.461 233 A N 2.243 125.172 122.820 0.181 0.000 2.318 233 A HA 0.932 5.252 4.320 -0.000 0.000 0.317 233 A C 0.480 178.201 177.584 0.229 0.000 1.159 233 A CA -0.132 51.986 52.037 0.135 0.000 0.799 233 A CB 0.402 19.451 19.000 0.082 0.000 1.194 233 A HN 2.346 nan 8.150 nan 0.000 0.479 234 G N 1.788 110.726 108.800 0.230 0.000 2.443 234 G HA2 0.059 4.019 3.960 -0.000 0.000 0.209 234 G HA3 0.059 4.019 3.960 -0.000 0.000 0.209 234 G C -0.594 174.463 174.900 0.260 0.000 1.176 234 G CA -0.115 45.106 45.100 0.201 0.000 1.074 234 G HN 0.900 nan 8.290 nan 0.000 0.577 235 E N 0.247 120.529 120.200 0.137 0.000 2.283 235 E HA 0.675 5.025 4.350 -0.000 0.000 0.267 235 E C 1.225 177.694 176.600 -0.219 0.000 1.045 235 E CA 0.270 56.690 56.400 0.034 0.000 0.884 235 E CB 1.397 31.100 29.700 0.006 0.000 1.106 235 E HN 1.152 nan 8.360 nan 0.000 0.408 236 A N 1.351 123.898 122.820 -0.455 0.000 2.167 236 A HA -0.106 4.213 4.320 -0.000 0.000 0.214 236 A C 1.894 179.213 177.584 -0.442 0.000 1.151 236 A CA 1.139 52.631 52.037 -0.907 0.000 0.735 236 A CB -0.766 17.812 19.000 -0.704 0.000 0.802 236 A HN 0.572 nan 8.150 nan 0.000 0.467 237 S N 0.368 115.931 115.700 -0.228 0.000 2.365 237 S HA -0.238 4.231 4.470 -0.000 0.000 0.225 237 S C 1.861 176.390 174.600 -0.118 0.000 1.039 237 S CA 1.580 59.702 58.200 -0.130 0.000 1.033 237 S CB -0.743 62.416 63.200 -0.067 0.000 0.887 237 S HN 0.581 nan 8.310 nan 0.000 0.447 238 L N 2.427 123.585 121.223 -0.108 0.000 2.017 238 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 238 L C 2.727 179.503 176.870 -0.156 0.000 1.073 238 L CA 1.901 56.688 54.840 -0.089 0.000 0.745 238 L CB -1.400 40.642 42.059 -0.029 0.000 0.894 238 L HN 0.356 nan 8.230 nan 0.000 0.432 239 A N -0.381 122.334 122.820 -0.175 0.000 1.917 239 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 239 A C 2.283 179.807 177.584 -0.100 0.000 1.182 239 A CA 2.266 54.226 52.037 -0.128 0.000 0.633 239 A CB -1.010 17.948 19.000 -0.069 0.000 0.819 239 A HN 0.548 nan 8.150 nan 0.000 0.448 240 L N -1.180 119.971 121.223 -0.119 0.000 2.109 240 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 240 L C 2.753 179.595 176.870 -0.047 0.000 1.086 240 L CA 1.568 56.367 54.840 -0.068 0.000 0.760 240 L CB -0.832 41.181 42.059 -0.077 0.000 0.910 240 L HN 0.328 nan 8.230 nan 0.000 0.437 241 T N 0.467 114.986 114.554 -0.059 0.000 2.720 241 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 241 T C 1.955 176.632 174.700 -0.038 0.000 1.037 241 T CA 1.268 63.344 62.100 -0.039 0.000 1.144 241 T CB -0.193 68.654 68.868 -0.035 0.000 0.864 241 T HN 0.201 nan 8.240 nan 0.000 0.444 242 L N 0.598 121.774 121.223 -0.078 0.000 2.056 242 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 242 L C 2.630 179.491 176.870 -0.015 0.000 1.078 242 L CA 1.294 56.088 54.840 -0.077 0.000 0.749 242 L CB -0.504 41.442 42.059 -0.189 0.000 0.901 242 L HN 0.228 nan 8.230 nan 0.000 0.433 243 K N 0.760 121.157 120.400 -0.004 0.000 2.063 243 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 243 K C 1.999 178.628 176.600 0.047 0.000 1.048 243 K CA 1.657 57.964 56.287 0.034 0.000 0.928 243 K CB -0.036 32.487 32.500 0.038 0.000 0.713 243 K HN 0.223 nan 8.250 nan 0.000 0.442 244 E N 0.082 120.299 120.200 0.028 0.000 2.085 244 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 244 E C 2.080 178.708 176.600 0.047 0.000 0.994 244 E CA 1.261 57.679 56.400 0.030 0.000 0.801 244 E CB 0.142 29.849 29.700 0.012 0.000 0.743 244 E HN 0.304 nan 8.360 nan 0.000 0.453 245 R N 0.058 120.590 120.500 0.054 0.000 2.066 245 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 245 R C 2.509 178.909 176.300 0.167 0.000 1.131 245 R CA 1.199 57.356 56.100 0.095 0.000 0.955 245 R CB -0.568 29.779 30.300 0.077 0.000 0.851 245 R HN 0.286 nan 8.270 nan 0.000 0.432 246 I N 1.404 122.052 120.570 0.131 0.000 2.208 246 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 246 I C 2.586 178.841 176.117 0.229 0.000 1.097 246 I CA 1.425 62.826 61.300 0.169 0.000 1.363 246 I CB -0.516 37.540 38.000 0.095 0.000 1.051 246 I HN 0.162 nan 8.210 nan 0.000 0.413 247 A N 0.542 123.460 122.820 0.163 0.000 2.131 247 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 247 A C 2.386 180.013 177.584 0.072 0.000 1.158 247 A CA 1.745 53.858 52.037 0.128 0.000 0.665 247 A CB -0.629 18.416 19.000 0.076 0.000 0.795 247 A HN 0.481 nan 8.150 nan 0.000 0.460 248 A N -2.380 120.476 122.820 0.060 0.000 2.072 248 A HA 0.236 4.555 4.320 -0.000 0.000 0.216 248 A C 1.687 179.162 177.584 -0.182 0.000 1.156 248 A CA 0.888 52.872 52.037 -0.089 0.000 0.701 248 A CB -0.317 18.583 19.000 -0.166 0.000 0.816 248 A HN 0.569 nan 8.150 nan 0.000 0.458 249 Y N -3.249 117.079 120.300 0.047 0.000 2.462 249 Y HA 0.311 4.861 4.550 -0.000 0.000 0.253 249 Y C 0.109 176.079 175.900 0.117 0.000 1.095 249 Y CA -0.043 58.093 58.100 0.061 0.000 1.283 249 Y CB 0.470 38.965 38.460 0.057 0.000 1.138 249 Y HN 0.314 nan 8.280 nan 0.000 0.522 250 Y N 0.320 120.678 120.300 0.097 0.000 2.361 250 Y HA 0.285 4.834 4.550 -0.000 0.000 0.328 250 Y C 0.346 176.225 175.900 -0.035 0.000 1.044 250 Y CA -1.488 56.629 58.100 0.029 0.000 1.085 250 Y CB 1.012 39.504 38.460 0.054 0.000 1.194 250 Y HN -0.073 nan 8.280 nan 0.000 0.438 251 N N 2.222 120.555 118.700 -0.611 0.000 2.354 251 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 251 N C 0.124 175.280 175.510 -0.589 0.000 1.021 251 N CA 1.075 53.792 53.050 -0.556 0.000 0.887 251 N CB 0.064 38.194 38.487 -0.594 0.000 0.974 251 N HN 0.643 nan 8.380 nan 0.000 0.437 252 H N -0.654 117.944 119.070 -0.787 0.000 2.490 252 H HA 0.189 4.745 4.556 -0.000 0.000 0.354 252 H C -0.026 175.285 175.328 -0.029 0.000 1.365 252 H CA -0.502 55.319 56.048 -0.378 0.000 1.413 252 H CB 0.271 29.825 29.762 -0.347 0.000 1.631 252 H HN -0.027 nan 8.280 nan 0.000 0.607 253 S N 0.020 115.844 115.700 0.207 0.000 2.560 253 S HA 0.153 4.623 4.470 -0.000 0.000 0.284 253 S C 0.098 174.845 174.600 0.245 0.000 1.327 253 S CA -0.348 57.957 58.200 0.174 0.000 1.055 253 S CB -0.437 62.831 63.200 0.113 0.000 0.868 253 S HN 0.327 nan 8.310 nan 0.000 0.506 254 I N 3.588 124.271 120.570 0.189 0.000 2.411 254 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 254 I C 0.100 176.291 176.117 0.123 0.000 1.012 254 I CA -0.382 61.017 61.300 0.166 0.000 1.119 254 I CB 1.842 39.934 38.000 0.153 0.000 1.261 254 I HN 0.499 nan 8.210 nan 0.000 0.448 255 S N 6.089 121.861 115.700 0.120 0.000 2.443 255 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 255 S C -0.313 174.353 174.600 0.109 0.000 1.206 255 S CA -0.373 57.892 58.200 0.108 0.000 1.074 255 S CB -0.033 63.234 63.200 0.111 0.000 0.963 255 S HN 0.364 nan 8.310 nan 0.000 0.501 256 V N 8.055 128.038 119.914 0.115 0.000 2.313 256 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 256 V C -0.095 176.106 176.094 0.179 0.000 1.017 256 V CA -0.511 61.883 62.300 0.157 0.000 0.823 256 V CB 0.733 32.648 31.823 0.153 0.000 1.010 256 V HN 0.780 nan 8.190 nan 0.000 0.443 257 L N 3.077 124.379 121.223 0.133 0.000 2.354 257 L HA 0.586 4.926 4.340 -0.000 0.000 0.264 257 L C 0.186 176.891 176.870 -0.274 0.000 1.008 257 L CA -0.677 54.173 54.840 0.018 0.000 0.819 257 L CB 2.592 44.634 42.059 -0.027 0.000 1.339 257 L HN 0.563 nan 8.230 nan 0.000 0.420 258 E N 0.968 120.867 120.200 -0.502 0.000 2.384 258 E HA 0.060 4.409 4.350 -0.000 0.000 0.266 258 E C -0.461 175.884 176.600 -0.426 0.000 1.012 258 E CA -0.136 55.720 56.400 -0.906 0.000 0.901 258 E CB 1.205 30.586 29.700 -0.531 0.000 0.967 258 E HN 0.515 nan 8.360 nan 0.000 0.435 259 T N 2.214 116.543 114.554 -0.376 0.000 2.766 259 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 259 T C 0.351 174.961 174.700 -0.149 0.000 1.024 259 T CA 0.045 62.027 62.100 -0.198 0.000 1.018 259 T CB 0.728 69.510 68.868 -0.142 0.000 1.002 259 T HN 0.590 nan 8.240 nan 0.000 0.532 260 G N 0.449 109.170 108.800 -0.131 0.000 2.547 260 G HA2 0.350 4.310 3.960 -0.000 0.000 0.291 260 G HA3 0.350 4.310 3.960 -0.000 0.000 0.291 260 G C 1.326 176.095 174.900 -0.217 0.000 1.211 260 G CA 0.084 45.094 45.100 -0.150 0.000 0.950 260 G HN 0.868 nan 8.290 nan 0.000 0.504 261 S N -0.420 115.032 115.700 -0.413 0.000 2.400 261 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 261 S C 2.134 176.353 174.600 -0.634 0.000 1.025 261 S CA 1.017 58.609 58.200 -1.014 0.000 0.993 261 S CB -0.240 61.989 63.200 -1.618 0.000 0.808 261 S HN 0.356 nan 8.310 nan 0.000 0.478 262 I N 1.953 122.328 120.570 -0.325 0.000 2.179 262 I HA -0.084 4.086 4.170 -0.000 0.000 0.242 262 I C 2.399 178.520 176.117 0.007 0.000 1.088 262 I CA 0.944 62.170 61.300 -0.124 0.000 1.357 262 I CB -1.232 36.719 38.000 -0.082 0.000 1.051 262 I HN 0.307 nan 8.210 nan 0.000 0.409 263 I N 0.668 121.213 120.570 -0.042 0.000 2.202 263 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 263 I C 2.608 178.750 176.117 0.043 0.000 1.091 263 I CA 1.208 62.510 61.300 0.002 0.000 1.368 263 I CB -1.421 36.551 38.000 -0.047 0.000 1.058 263 I HN 0.348 nan 8.210 nan 0.000 0.410 264 Q N 0.220 120.034 119.800 0.024 0.000 2.112 264 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 264 Q C 2.169 178.264 176.000 0.158 0.000 0.987 264 Q CA 2.302 58.178 55.803 0.121 0.000 0.858 264 Q CB -0.449 28.446 28.738 0.261 0.000 0.905 264 Q HN 0.476 nan 8.270 nan 0.000 0.420 265 T N 0.082 114.720 114.554 0.140 0.000 2.720 265 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 265 T C 1.460 176.085 174.700 -0.125 0.000 1.037 265 T CA 1.246 63.376 62.100 0.049 0.000 1.144 265 T CB -0.194 68.649 68.868 -0.042 0.000 0.864 265 T HN 0.400 nan 8.240 nan 0.000 0.444 266 H N 0.186 119.271 119.070 0.025 0.000 2.525 266 H HA 0.096 4.652 4.556 -0.000 0.000 0.275 266 H C 2.665 177.993 175.328 -0.001 0.000 0.984 266 H CA 1.667 57.718 56.048 0.005 0.000 1.264 266 H CB 0.122 29.874 29.762 -0.017 0.000 1.432 266 H HN 0.519 nan 8.280 nan 0.000 0.549 267 T N -2.403 112.206 114.554 0.092 0.000 3.031 267 T HA 0.310 4.659 4.350 -0.000 0.000 0.254 267 T C 1.266 175.989 174.700 0.038 0.000 1.060 267 T CA 0.562 62.687 62.100 0.042 0.000 1.135 267 T CB 0.527 69.399 68.868 0.007 0.000 0.896 267 T HN 0.500 nan 8.240 nan 0.000 0.472 268 G N 1.103 109.932 108.800 0.049 0.000 2.828 268 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.463 268 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.463 268 G C -0.727 174.210 174.900 0.063 0.000 1.394 268 G CA -0.517 44.612 45.100 0.048 0.000 0.862 268 G HN 0.633 nan 8.290 nan 0.000 0.540 269 E N 0.114 120.352 120.200 0.063 0.000 2.408 269 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 269 E C 1.326 177.986 176.600 0.100 0.000 1.110 269 E CA 0.879 57.328 56.400 0.082 0.000 0.929 269 E CB 0.378 30.117 29.700 0.065 0.000 0.971 269 E HN 2.233 nan 8.360 nan 0.000 0.438 270 G N 0.659 109.535 108.800 0.127 0.000 2.176 270 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 270 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 270 G C -0.014 174.979 174.900 0.154 0.000 1.024 270 G CA 0.230 45.426 45.100 0.160 0.000 0.755 270 G HN 0.667 nan 8.290 nan 0.000 0.507 271 A N -0.610 122.273 122.820 0.105 0.000 2.311 271 A HA 1.095 5.415 4.320 -0.000 0.000 0.334 271 A C -0.329 177.300 177.584 0.075 0.000 1.139 271 A CA -0.201 51.832 52.037 -0.006 0.000 0.830 271 A CB 1.339 20.309 19.000 -0.050 0.000 1.234 271 A HN 1.736 nan 8.150 nan 0.000 0.483 272 F N -1.848 118.011 119.950 -0.152 0.000 2.686 272 F HA 0.846 5.373 4.527 0.000 0.000 0.311 272 F C -0.461 175.269 175.800 -0.116 0.000 1.128 272 F CA -0.808 57.136 58.000 -0.095 0.000 0.946 272 F CB 1.263 40.184 39.000 -0.130 0.000 1.336 272 F HN 0.881 nan 8.300 nan 0.000 0.457 273 A N 1.609 124.460 122.820 0.051 0.000 2.414 273 A HA 0.851 5.171 4.320 -0.000 0.000 0.306 273 A C -1.581 176.147 177.584 0.241 0.000 1.054 273 A CA -0.785 51.243 52.037 -0.014 0.000 0.724 273 A CB 1.561 20.511 19.000 -0.083 0.000 1.267 273 A HN 0.850 nan 8.150 nan 0.000 0.418 277 R N 2.767 123.042 120.500 -0.375 0.000 2.409 277 R HA 0.654 4.994 4.340 -0.000 0.000 0.313 277 R C -1.585 174.499 176.300 -0.360 0.000 0.953 277 R CA -0.512 55.385 56.100 -0.338 0.000 0.849 277 R CB 1.132 31.100 30.300 -0.553 0.000 1.171 277 R HN 0.684 nan 8.270 nan 0.000 0.458 278 Y N 1.829 122.101 120.300 -0.047 0.000 2.301 278 Y HA 0.103 4.653 4.550 -0.000 0.000 0.328 278 Y C 1.173 177.054 175.900 -0.031 0.000 1.242 278 Y CA -0.021 58.062 58.100 -0.029 0.000 1.323 278 Y CB 0.662 39.117 38.460 -0.008 0.000 1.266 278 Y HN 0.448 nan 8.280 nan 0.000 0.527 279 E N 0.000 120.292 120.200 0.154 0.000 2.725 279 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 279 E CA 0.000 56.451 56.400 0.086 0.000 0.976 279 E CB 0.000 29.748 29.700 0.080 0.000 0.812 279 E HN 0.000 nan 8.360 nan 0.000 0.440