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 1aua_1_A DATA FIRST_RESID 4 DATA SEQUENCE QQEKEFLESY PQNCPPDALP GTPGNLDSAQ EKALAELRKL LEDAGFIERL DATA SEQUENCE DDSTLLRFLR ARKFDVQLAK EMFENCEKWR KDYGTDTILQ DFHYDEKPLI DATA SEQUENCE AKFYPQYYHK TDKDGRPVYF EELGAVNLHE MNKVTSEERM LKNLVWEYES DATA SEQUENCE VVQYRLPACS RAAGHLVETS CTIMDLKGIS ISSAYSVMSY VREASYISQN DATA SEQUENCE YYPERMGKFY IINAPFGFST AFRLFKPFLD PVTVSKIFIL GSSYQKELLK DATA SEQUENCE QIPAENLPVK FGGKSEVDES KGGLYLSDIG PWRDPKYIGP EGEAPE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.024 176.000 0.040 0.000 1.003 4 Q CA 0.000 55.821 55.803 0.031 0.000 1.022 4 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 5 Q N -0.178 119.649 119.800 0.044 0.000 2.534 5 Q HA 0.078 4.414 4.340 -0.007 0.000 0.207 5 Q C 1.338 177.389 176.000 0.084 0.000 0.735 5 Q CA 0.081 55.914 55.803 0.050 0.000 0.904 5 Q CB 0.699 29.448 28.738 0.019 0.000 1.294 5 Q HN 0.350 nan 8.270 nan 0.000 0.553 6 E N 1.149 121.395 120.200 0.078 0.000 2.076 6 E HA -0.191 4.155 4.350 -0.007 0.000 0.190 6 E C 1.785 178.475 176.600 0.151 0.000 0.979 6 E CA 0.989 57.466 56.400 0.129 0.000 0.807 6 E CB 0.277 30.033 29.700 0.093 0.000 0.761 6 E HN -0.110 nan 8.360 nan 0.000 0.454 7 K N 1.649 122.099 120.400 0.084 0.000 2.063 7 K HA -0.210 4.106 4.320 -0.007 0.000 0.208 7 K C 1.905 178.534 176.600 0.047 0.000 1.048 7 K CA 1.973 58.289 56.287 0.049 0.000 0.928 7 K CB -0.341 32.176 32.500 0.029 0.000 0.713 7 K HN 0.199 nan 8.250 nan 0.000 0.442 8 E N -1.131 119.114 120.200 0.075 0.000 2.110 8 E HA -0.207 4.139 4.350 -0.007 0.000 0.193 8 E C 1.881 178.551 176.600 0.118 0.000 0.988 8 E CA 1.177 57.624 56.400 0.078 0.000 0.804 8 E CB -0.275 29.477 29.700 0.087 0.000 0.745 8 E HN 0.362 nan 8.360 nan 0.000 0.458 9 F N 0.929 120.887 119.950 0.013 0.000 2.113 9 F HA -0.164 4.359 4.527 -0.007 0.000 0.297 9 F C 1.895 177.691 175.800 -0.007 0.000 1.103 9 F CA 0.894 58.925 58.000 0.051 0.000 1.248 9 F CB -0.363 38.675 39.000 0.063 0.000 0.999 9 F HN 0.054 nan 8.300 nan 0.000 0.475 10 L N 1.001 122.113 121.223 -0.185 0.000 2.127 10 L HA -0.205 4.131 4.340 -0.007 0.000 0.211 10 L C 2.266 178.796 176.870 -0.568 0.000 1.089 10 L CA 2.122 56.674 54.840 -0.480 0.000 0.757 10 L CB -1.405 40.542 42.059 -0.186 0.000 0.899 10 L HN 0.483 nan 8.230 nan 0.000 0.434 11 E N -1.927 118.094 120.200 -0.297 0.000 2.437 11 E HA 0.008 4.354 4.350 -0.007 0.000 0.189 11 E C 1.451 177.944 176.600 -0.177 0.000 1.054 11 E CA 0.655 56.920 56.400 -0.225 0.000 0.874 11 E CB -0.163 29.470 29.700 -0.111 0.000 1.011 11 E HN 0.430 nan 8.360 nan 0.000 0.474 12 S N 0.025 115.602 115.700 -0.204 0.000 2.575 12 S HA 0.050 4.515 4.470 -0.007 0.000 0.215 12 S C 0.087 174.720 174.600 0.054 0.000 0.966 12 S CA -0.559 57.621 58.200 -0.035 0.000 0.911 12 S CB -0.661 62.573 63.200 0.057 0.000 0.780 12 S HN 0.493 nan 8.310 nan 0.000 0.514 13 Y N -2.340 117.875 120.300 -0.140 0.000 2.552 13 Y HA 0.789 5.335 4.550 -0.007 0.000 0.337 13 Y C -3.495 172.353 175.900 -0.086 0.000 1.094 13 Y CA -3.079 54.956 58.100 -0.109 0.000 1.028 13 Y CB -0.099 38.271 38.460 -0.150 0.000 1.321 13 Y HN -0.215 nan 8.280 nan 0.000 0.456 14 P HA 0.014 nan 4.420 nan 0.000 0.263 14 P C -0.203 177.117 177.300 0.033 0.000 1.175 14 P CA 0.328 63.456 63.100 0.048 0.000 0.761 14 P CB 0.591 32.342 31.700 0.085 0.000 0.794 15 Q N 1.045 120.831 119.800 -0.023 0.000 2.159 15 Q HA 0.178 4.514 4.340 -0.007 0.000 0.217 15 Q C -0.449 175.567 176.000 0.027 0.000 0.818 15 Q CA 0.177 55.964 55.803 -0.027 0.000 1.008 15 Q CB 0.444 29.115 28.738 -0.111 0.000 1.148 15 Q HN 0.517 nan 8.270 nan 0.000 0.491 16 N N 0.502 119.233 118.700 0.053 0.000 2.407 16 N HA 0.209 4.945 4.740 -0.007 0.000 0.277 16 N C -0.536 175.021 175.510 0.079 0.000 0.995 16 N CA -0.184 52.898 53.050 0.054 0.000 0.903 16 N CB 1.838 40.347 38.487 0.038 0.000 1.218 16 N HN 0.026 nan 8.380 nan 0.000 0.487 17 C N 2.149 121.487 119.300 0.062 0.000 2.705 17 C HA 0.197 4.653 4.460 -0.007 0.000 0.382 17 C C -1.608 173.362 174.990 -0.033 0.000 1.322 17 C CA -0.496 58.544 59.018 0.037 0.000 2.290 17 C CB -0.229 27.529 27.740 0.029 0.000 2.650 17 C HN 0.538 nan 8.230 nan 0.000 0.695 18 P HA 0.140 nan 4.420 nan 0.000 0.269 18 P C -1.998 175.254 177.300 -0.080 0.000 1.209 18 P CA -0.581 62.409 63.100 -0.183 0.000 0.776 18 P CB 0.078 31.567 31.700 -0.351 0.000 0.876 19 P HA -0.208 nan 4.420 nan 0.000 0.216 19 P C 0.709 177.997 177.300 -0.020 0.000 1.150 19 P CA 1.590 64.677 63.100 -0.023 0.000 0.843 19 P CB -0.208 31.483 31.700 -0.015 0.000 0.787 20 D N -1.475 118.909 120.400 -0.028 0.000 2.328 20 D HA 0.110 4.746 4.640 -0.007 0.000 0.226 20 D C 0.593 176.885 176.300 -0.012 0.000 1.066 20 D CA -0.145 53.845 54.000 -0.016 0.000 0.861 20 D CB -0.698 40.095 40.800 -0.012 0.000 0.912 20 D HN 0.049 nan 8.370 nan 0.000 0.521 21 A N 0.429 123.238 122.820 -0.019 0.000 2.327 21 A HA 0.410 4.726 4.320 -0.007 0.000 0.255 21 A C 0.076 177.667 177.584 0.011 0.000 1.099 21 A CA -0.606 51.427 52.037 -0.007 0.000 0.801 21 A CB 0.139 19.131 19.000 -0.014 0.000 1.062 21 A HN 0.189 nan 8.150 nan 0.000 0.496 22 L N 1.867 123.103 121.223 0.022 0.000 2.525 22 L HA 0.199 4.535 4.340 -0.007 0.000 0.278 22 L C -1.679 175.217 176.870 0.044 0.000 1.218 22 L CA -0.599 54.260 54.840 0.032 0.000 0.878 22 L CB -0.696 41.384 42.059 0.035 0.000 1.127 22 L HN 0.480 nan 8.230 nan 0.000 0.492 23 P HA 0.108 nan 4.420 nan 0.000 0.269 23 P C 0.798 178.168 177.300 0.115 0.000 1.209 23 P CA 0.639 63.772 63.100 0.054 0.000 0.776 23 P CB 1.011 32.730 31.700 0.031 0.000 0.876 24 G N 1.098 109.976 108.800 0.130 0.000 2.213 24 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.236 24 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.236 24 G C 0.289 175.326 174.900 0.229 0.000 0.991 24 G CA 0.297 45.574 45.100 0.295 0.000 0.629 24 G HN 0.891 nan 8.290 nan 0.000 0.517 25 T N -0.014 114.616 114.554 0.126 0.000 2.904 25 T HA 0.579 4.924 4.350 -0.007 0.000 0.290 25 T C -2.446 172.302 174.700 0.080 0.000 1.018 25 T CA -1.513 60.641 62.100 0.089 0.000 1.075 25 T CB 1.843 70.747 68.868 0.060 0.000 0.986 25 T HN 0.054 nan 8.240 nan 0.000 0.523 26 P HA 0.195 nan 4.420 nan 0.000 0.260 26 P C 1.144 178.472 177.300 0.046 0.000 1.172 26 P CA 1.410 64.547 63.100 0.062 0.000 0.760 26 P CB -0.064 31.673 31.700 0.062 0.000 0.773 27 G N 3.239 112.060 108.800 0.035 0.000 2.176 27 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.253 27 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.253 27 G C 0.848 175.759 174.900 0.018 0.000 0.979 27 G CA -0.023 45.091 45.100 0.023 0.000 0.641 27 G HN 0.523 nan 8.290 nan 0.000 0.530 28 N N -0.430 118.285 118.700 0.024 0.000 2.143 28 N HA 0.187 4.923 4.740 -0.007 0.000 0.222 28 N C 0.953 176.471 175.510 0.012 0.000 1.264 28 N CA 0.397 53.457 53.050 0.017 0.000 0.897 28 N CB 0.371 38.870 38.487 0.020 0.000 1.092 28 N HN 0.786 nan 8.380 nan 0.000 0.516 29 L N -1.495 119.741 121.223 0.021 0.000 2.360 29 L HA 0.454 4.790 4.340 -0.007 0.000 0.276 29 L C 0.155 177.006 176.870 -0.033 0.000 1.121 29 L CA 0.413 55.251 54.840 -0.002 0.000 0.845 29 L CB 1.130 43.210 42.059 0.036 0.000 1.143 29 L HN -0.127 nan 8.230 nan 0.000 0.452 30 D N 0.901 121.260 120.400 -0.069 0.000 2.181 30 D HA -0.032 4.604 4.640 -0.007 0.000 0.282 30 D C 0.276 176.520 176.300 -0.093 0.000 1.244 30 D CA -0.034 53.928 54.000 -0.064 0.000 1.190 30 D CB 0.822 41.597 40.800 -0.042 0.000 1.845 30 D HN 0.645 nan 8.370 nan 0.000 0.485 31 S N 1.640 117.274 115.700 -0.111 0.000 3.219 31 S HA 0.260 4.726 4.470 -0.007 0.000 0.278 31 S C 1.148 175.644 174.600 -0.174 0.000 1.024 31 S CA 0.749 58.875 58.200 -0.125 0.000 1.528 31 S CB -0.177 62.952 63.200 -0.119 0.000 1.548 31 S HN 0.529 nan 8.310 nan 0.000 0.596 32 A N 1.821 124.560 122.820 -0.134 0.000 4.485 32 A HA -0.365 3.951 4.320 -0.007 0.000 0.263 32 A C 1.885 179.358 177.584 -0.184 0.000 0.792 32 A CA 1.923 53.880 52.037 -0.132 0.000 1.084 32 A CB -1.772 17.159 19.000 -0.115 0.000 1.053 32 A HN 0.804 nan 8.150 nan 0.000 0.750 33 Q N -0.648 118.966 119.800 -0.310 0.000 2.364 33 Q HA -0.112 4.224 4.340 -0.007 0.000 0.207 33 Q C 1.461 177.366 176.000 -0.158 0.000 0.970 33 Q CA 1.367 56.900 55.803 -0.450 0.000 0.888 33 Q CB -0.383 27.772 28.738 -0.972 0.000 0.951 33 Q HN 0.860 nan 8.270 nan 0.000 0.469 34 E N 1.519 121.657 120.200 -0.102 0.000 2.072 34 E HA -0.135 4.210 4.350 -0.007 0.000 0.191 34 E C 1.834 178.423 176.600 -0.019 0.000 0.985 34 E CA 1.022 57.400 56.400 -0.035 0.000 0.801 34 E CB 0.108 29.786 29.700 -0.035 0.000 0.750 34 E HN 0.336 nan 8.360 nan 0.000 0.452 35 K N 0.799 121.178 120.400 -0.035 0.000 2.155 35 K HA 0.013 4.328 4.320 -0.007 0.000 0.203 35 K C 2.029 178.628 176.600 -0.001 0.000 1.052 35 K CA 1.055 57.330 56.287 -0.020 0.000 0.948 35 K CB -0.381 32.101 32.500 -0.029 0.000 0.728 35 K HN 0.082 nan 8.250 nan 0.000 0.448 36 A N 2.226 125.049 122.820 0.005 0.000 1.898 36 A HA -0.045 4.271 4.320 -0.007 0.000 0.216 36 A C 2.251 179.894 177.584 0.097 0.000 1.181 36 A CA 0.855 52.933 52.037 0.070 0.000 0.620 36 A CB -0.570 18.511 19.000 0.134 0.000 0.819 36 A HN 0.231 nan 8.150 nan 0.000 0.442 37 L N -0.375 120.908 121.223 0.100 0.000 1.988 37 L HA -0.048 4.288 4.340 -0.007 0.000 0.207 37 L C 1.870 178.756 176.870 0.027 0.000 1.071 37 L CA 1.264 56.155 54.840 0.086 0.000 0.744 37 L CB -0.454 41.658 42.059 0.088 0.000 0.893 37 L HN 0.349 nan 8.230 nan 0.000 0.433 38 A N -0.168 122.661 122.820 0.015 0.000 3.052 38 A HA 0.048 4.364 4.320 -0.007 0.000 0.266 38 A C 0.892 178.472 177.584 -0.006 0.000 1.855 38 A CA 0.669 52.705 52.037 -0.002 0.000 1.473 38 A CB -0.450 18.547 19.000 -0.004 0.000 1.038 38 A HN 0.699 nan 8.150 nan 0.000 0.619 39 E N -0.081 120.112 120.200 -0.012 0.000 1.964 39 E HA -0.094 4.252 4.350 -0.007 0.000 0.242 39 E C 1.110 177.690 176.600 -0.032 0.000 1.079 39 E CA 0.155 56.547 56.400 -0.014 0.000 1.600 39 E CB -0.490 29.211 29.700 0.001 0.000 3.831 39 E HN 0.436 nan 8.360 nan 0.000 0.963 40 L N 2.519 123.718 121.223 -0.040 0.000 2.131 40 L HA 0.060 4.395 4.340 -0.007 0.000 0.210 40 L C 2.334 179.112 176.870 -0.154 0.000 1.092 40 L CA 2.106 56.889 54.840 -0.094 0.000 0.759 40 L CB -0.426 41.576 42.059 -0.094 0.000 0.903 40 L HN 0.151 nan 8.230 nan 0.000 0.435 41 R N -0.834 119.594 120.500 -0.120 0.000 2.090 41 R HA -0.115 4.220 4.340 -0.007 0.000 0.228 41 R C 2.101 178.351 176.300 -0.083 0.000 1.110 41 R CA 0.905 56.930 56.100 -0.126 0.000 0.973 41 R CB 0.015 30.267 30.300 -0.080 0.000 0.869 41 R HN 0.247 nan 8.270 nan 0.000 0.440 42 K N 0.730 121.097 120.400 -0.055 0.000 2.002 42 K HA -0.119 4.197 4.320 -0.007 0.000 0.209 42 K C 2.100 178.682 176.600 -0.029 0.000 1.048 42 K CA 0.835 57.101 56.287 -0.034 0.000 0.930 42 K CB -0.541 31.944 32.500 -0.024 0.000 0.714 42 K HN 0.204 nan 8.250 nan 0.000 0.438 43 L N 1.066 122.269 121.223 -0.033 0.000 2.043 43 L HA -0.162 4.174 4.340 -0.007 0.000 0.212 43 L C 2.442 179.318 176.870 0.010 0.000 1.075 43 L CA 1.530 56.361 54.840 -0.016 0.000 0.752 43 L CB -1.095 40.951 42.059 -0.021 0.000 0.891 43 L HN 0.166 nan 8.230 nan 0.000 0.432 44 L N -1.031 120.181 121.223 -0.019 0.000 2.217 44 L HA -0.154 4.182 4.340 -0.007 0.000 0.211 44 L C 2.384 179.334 176.870 0.133 0.000 1.107 44 L CA 0.672 55.567 54.840 0.091 0.000 0.783 44 L CB -0.333 41.596 42.059 -0.217 0.000 0.919 44 L HN 0.303 nan 8.230 nan 0.000 0.442 45 E N 0.088 120.304 120.200 0.026 0.000 2.107 45 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 45 E C 1.512 178.109 176.600 -0.005 0.000 0.982 45 E CA 1.030 57.440 56.400 0.016 0.000 0.809 45 E CB 0.080 29.776 29.700 -0.006 0.000 0.756 45 E HN 0.450 nan 8.360 nan 0.000 0.459 46 D N 0.523 120.918 120.400 -0.009 0.000 2.183 46 D HA -0.062 4.574 4.640 -0.007 0.000 0.203 46 D C 1.543 177.811 176.300 -0.053 0.000 0.969 46 D CA 0.833 54.818 54.000 -0.026 0.000 0.842 46 D CB -0.115 40.674 40.800 -0.018 0.000 0.957 46 D HN 0.105 nan 8.370 nan 0.000 0.484 47 A N -0.218 122.574 122.820 -0.047 0.000 2.239 47 A HA 0.372 4.688 4.320 -0.007 0.000 0.209 47 A C 1.820 179.178 177.584 -0.376 0.000 1.171 47 A CA 1.226 53.180 52.037 -0.139 0.000 0.768 47 A CB -0.409 18.587 19.000 -0.008 0.000 0.790 47 A HN 0.277 nan 8.150 nan 0.000 0.478 48 G N -2.057 106.583 108.800 -0.266 0.000 2.213 48 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.236 48 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.236 48 G C 0.014 174.749 174.900 -0.274 0.000 0.991 48 G CA 0.013 44.938 45.100 -0.293 0.000 0.629 48 G HN 0.340 nan 8.290 nan 0.000 0.517 49 F N 1.149 121.095 119.950 -0.007 0.000 2.484 49 F HA 0.544 5.066 4.527 -0.007 0.000 0.360 49 F C 1.891 177.689 175.800 -0.004 0.000 1.101 49 F CA 0.133 58.139 58.000 0.011 0.000 1.251 49 F CB 0.677 39.694 39.000 0.027 0.000 1.132 49 F HN 0.205 nan 8.300 nan 0.000 0.570 50 I N -2.347 118.348 120.570 0.209 0.000 4.033 50 I HA 0.341 4.506 4.170 -0.007 0.000 0.296 50 I C 0.289 176.470 176.117 0.107 0.000 1.210 50 I CA -0.057 61.310 61.300 0.112 0.000 1.341 50 I CB 0.044 38.084 38.000 0.066 0.000 1.369 50 I HN 0.357 nan 8.210 nan 0.000 0.453 51 E N 1.679 121.958 120.200 0.133 0.000 2.292 51 E HA 0.462 4.808 4.350 -0.007 0.000 0.258 51 E C -0.547 176.142 176.600 0.149 0.000 1.115 51 E CA -0.907 55.560 56.400 0.111 0.000 0.929 51 E CB 0.697 30.447 29.700 0.084 0.000 1.161 51 E HN 0.122 nan 8.360 nan 0.000 0.453 52 R N 0.408 120.990 120.500 0.136 0.000 3.333 52 R HA -0.206 4.130 4.340 -0.007 0.000 0.256 52 R C 0.108 176.536 176.300 0.214 0.000 1.010 52 R CA 0.126 56.339 56.100 0.188 0.000 0.680 52 R CB -1.814 28.593 30.300 0.179 0.000 1.102 52 R HN 0.488 nan 8.270 nan 0.000 0.440 53 L N 0.316 121.596 121.223 0.094 0.000 2.808 53 L HA 0.107 4.443 4.340 -0.007 0.000 0.246 53 L C 0.964 177.843 176.870 0.014 0.000 1.153 53 L CA -0.372 54.462 54.840 -0.010 0.000 0.956 53 L CB 0.034 42.064 42.059 -0.047 0.000 1.270 53 L HN 0.274 nan 8.230 nan 0.000 0.528 54 D N -0.817 119.621 120.400 0.063 0.000 2.368 54 D HA -0.072 4.564 4.640 -0.007 0.000 0.240 54 D C 0.067 176.404 176.300 0.061 0.000 1.169 54 D CA -0.243 53.791 54.000 0.056 0.000 0.906 54 D CB 1.415 42.258 40.800 0.071 0.000 1.187 54 D HN -0.069 nan 8.370 nan 0.000 0.435 55 D N 0.302 120.729 120.400 0.045 0.000 2.126 55 D HA -0.228 4.408 4.640 -0.007 0.000 0.190 55 D C 1.950 178.299 176.300 0.082 0.000 1.001 55 D CA 2.133 56.166 54.000 0.054 0.000 0.841 55 D CB -0.323 40.500 40.800 0.039 0.000 0.949 55 D HN 0.436 nan 8.370 nan 0.000 0.446 56 S N -0.993 114.759 115.700 0.086 0.000 2.359 56 S HA -0.197 4.269 4.470 -0.007 0.000 0.224 56 S C 1.962 176.643 174.600 0.134 0.000 1.035 56 S CA 1.983 60.246 58.200 0.104 0.000 1.018 56 S CB -0.540 62.728 63.200 0.113 0.000 0.876 56 S HN 0.255 nan 8.310 nan 0.000 0.448 57 T N 3.264 117.923 114.554 0.175 0.000 2.588 57 T HA -0.005 4.341 4.350 -0.007 0.000 0.261 57 T C 1.810 176.747 174.700 0.395 0.000 1.069 57 T CA 1.720 63.990 62.100 0.283 0.000 1.172 57 T CB -0.665 68.390 68.868 0.310 0.000 0.863 57 T HN 0.367 nan 8.240 nan 0.000 0.408 58 L N 0.607 121.993 121.223 0.272 0.000 2.127 58 L HA -0.079 4.257 4.340 -0.007 0.000 0.211 58 L C 2.584 179.566 176.870 0.186 0.000 1.089 58 L CA 1.091 56.055 54.840 0.207 0.000 0.757 58 L CB -0.798 41.264 42.059 0.005 0.000 0.899 58 L HN 0.245 nan 8.230 nan 0.000 0.434 59 L N -0.478 120.826 121.223 0.135 0.000 2.141 59 L HA -0.166 4.169 4.340 -0.007 0.000 0.209 59 L C 2.876 179.734 176.870 -0.021 0.000 1.094 59 L CA 1.151 56.039 54.840 0.080 0.000 0.763 59 L CB -0.331 41.796 42.059 0.112 0.000 0.908 59 L HN 0.244 nan 8.230 nan 0.000 0.437 60 R N -1.158 119.350 120.500 0.014 0.000 2.115 60 R HA -0.096 4.240 4.340 -0.007 0.000 0.226 60 R C 2.194 178.358 176.300 -0.226 0.000 1.100 60 R CA 1.083 57.112 56.100 -0.119 0.000 0.980 60 R CB -0.213 30.001 30.300 -0.144 0.000 0.875 60 R HN 0.225 nan 8.270 nan 0.000 0.445 61 F N 0.764 120.660 119.950 -0.090 0.000 2.206 61 F HA -0.068 4.454 4.527 -0.008 0.000 0.298 61 F C 2.137 177.832 175.800 -0.175 0.000 1.090 61 F CA 1.005 58.952 58.000 -0.089 0.000 1.323 61 F CB -0.148 38.874 39.000 0.036 0.000 1.028 61 F HN -0.090 nan 8.300 nan 0.000 0.492 62 L N -0.725 120.450 121.223 -0.080 0.000 2.093 62 L HA -0.150 4.186 4.340 -0.007 0.000 0.208 62 L C 2.521 178.937 176.870 -0.757 0.000 1.085 62 L CA 1.122 55.735 54.840 -0.378 0.000 0.755 62 L CB -0.450 41.357 42.059 -0.420 0.000 0.904 62 L HN 0.009 nan 8.230 nan 0.000 0.435 63 R N -0.302 119.800 120.500 -0.663 0.000 2.115 63 R HA -0.077 4.259 4.340 -0.007 0.000 0.226 63 R C 2.334 178.449 176.300 -0.308 0.000 1.100 63 R CA 1.153 56.928 56.100 -0.542 0.000 0.980 63 R CB -0.219 29.897 30.300 -0.307 0.000 0.875 63 R HN 0.322 nan 8.270 nan 0.000 0.445 64 A N 0.456 123.116 122.820 -0.266 0.000 2.014 64 A HA -0.041 4.275 4.320 -0.007 0.000 0.218 64 A C 1.318 178.805 177.584 -0.162 0.000 1.163 64 A CA 0.962 52.871 52.037 -0.213 0.000 0.652 64 A CB 0.142 18.985 19.000 -0.261 0.000 0.808 64 A HN 0.044 nan 8.150 nan 0.000 0.449 65 R N -0.335 120.071 120.500 -0.156 0.000 2.791 65 R HA 0.151 4.487 4.340 -0.007 0.000 0.357 65 R C -0.326 175.927 176.300 -0.078 0.000 1.173 65 R CA -0.282 55.761 56.100 -0.095 0.000 1.060 65 R CB 0.164 30.434 30.300 -0.049 0.000 1.406 65 R HN 0.336 nan 8.270 nan 0.000 0.580 66 K N 0.105 120.450 120.400 -0.091 0.000 3.013 66 K HA -0.240 4.076 4.320 -0.007 0.000 0.275 66 K C -0.245 176.442 176.600 0.144 0.000 1.086 66 K CA 0.789 57.081 56.287 0.008 0.000 0.814 66 K CB -1.823 30.697 32.500 0.034 0.000 1.212 66 K HN 0.450 nan 8.250 nan 0.000 0.468 67 F N -1.535 118.418 119.950 0.005 0.000 2.893 67 F HA -0.212 4.312 4.527 -0.004 0.000 0.287 67 F C 0.325 176.130 175.800 0.007 0.000 0.766 67 F CA 0.934 58.939 58.000 0.009 0.000 1.362 67 F CB -1.671 37.331 39.000 0.004 0.000 1.518 67 F HN 0.198 nan 8.300 nan 0.000 0.417 68 D N 0.751 121.215 120.400 0.108 0.000 2.422 68 D HA 0.435 5.071 4.640 -0.007 0.000 0.227 68 D C 1.343 177.679 176.300 0.061 0.000 1.190 68 D CA 0.267 54.313 54.000 0.076 0.000 0.905 68 D CB 0.735 41.560 40.800 0.042 0.000 1.034 68 D HN 0.106 nan 8.370 nan 0.000 0.507 69 V N 1.895 121.854 119.914 0.074 0.000 2.439 69 V HA -0.345 3.771 4.120 -0.007 0.000 0.253 69 V C 1.785 177.895 176.094 0.026 0.000 1.074 69 V CA 1.557 63.887 62.300 0.050 0.000 1.076 69 V CB -1.043 30.806 31.823 0.045 0.000 0.664 69 V HN 0.459 nan 8.190 nan 0.000 0.461 70 Q N 0.899 120.715 119.800 0.028 0.000 2.016 70 Q HA 0.047 4.383 4.340 -0.007 0.000 0.200 70 Q C 2.225 178.240 176.000 0.024 0.000 0.978 70 Q CA 1.923 57.739 55.803 0.022 0.000 0.833 70 Q CB -0.556 28.195 28.738 0.021 0.000 0.895 70 Q HN 0.606 nan 8.270 nan 0.000 0.427 71 L N 0.114 121.352 121.223 0.026 0.000 2.275 71 L HA -0.071 4.264 4.340 -0.007 0.000 0.215 71 L C 2.272 179.168 176.870 0.044 0.000 1.119 71 L CA 0.691 55.547 54.840 0.027 0.000 0.790 71 L CB -0.603 41.465 42.059 0.015 0.000 0.919 71 L HN 0.247 nan 8.230 nan 0.000 0.443 72 A N 0.293 123.140 122.820 0.045 0.000 1.930 72 A HA -0.218 4.097 4.320 -0.007 0.000 0.217 72 A C 2.435 180.047 177.584 0.047 0.000 1.175 72 A CA 1.637 53.721 52.037 0.077 0.000 0.627 72 A CB -0.322 18.708 19.000 0.051 0.000 0.815 72 A HN 0.308 nan 8.150 nan 0.000 0.443 73 K N -0.174 120.230 120.400 0.007 0.000 2.057 73 K HA -0.186 4.130 4.320 -0.007 0.000 0.206 73 K C 2.047 178.673 176.600 0.043 0.000 1.050 73 K CA 1.591 57.873 56.287 -0.009 0.000 0.935 73 K CB -0.157 32.343 32.500 -0.000 0.000 0.715 73 K HN 0.629 nan 8.250 nan 0.000 0.439 74 E N 0.573 120.803 120.200 0.050 0.000 2.017 74 E HA -0.242 4.104 4.350 -0.007 0.000 0.193 74 E C 2.108 178.745 176.600 0.062 0.000 0.997 74 E CA 1.453 57.887 56.400 0.058 0.000 0.804 74 E CB -0.124 29.604 29.700 0.046 0.000 0.757 74 E HN 0.307 nan 8.360 nan 0.000 0.448 75 M N -0.256 119.392 119.600 0.080 0.000 2.149 75 M HA -0.169 4.307 4.480 -0.007 0.000 0.261 75 M C 1.944 178.301 176.300 0.093 0.000 1.064 75 M CA 1.416 56.789 55.300 0.122 0.000 1.102 75 M CB -0.130 32.594 32.600 0.207 0.000 1.369 75 M HN 0.219 nan 8.290 nan 0.000 0.408 76 F N 0.973 120.781 119.950 -0.238 0.000 2.084 76 F HA -0.187 4.336 4.527 -0.007 0.000 0.296 76 F C 2.243 177.778 175.800 -0.441 0.000 1.111 76 F CA 1.894 59.504 58.000 -0.650 0.000 1.224 76 F CB -0.271 38.231 39.000 -0.830 0.000 0.991 76 F HN 0.157 nan 8.300 nan 0.000 0.471 77 E N -0.184 119.977 120.200 -0.064 0.000 2.077 77 E HA -0.286 4.060 4.350 -0.007 0.000 0.193 77 E C 1.919 178.528 176.600 0.014 0.000 0.989 77 E CA 1.506 57.904 56.400 -0.004 0.000 0.800 77 E CB -0.505 29.310 29.700 0.192 0.000 0.746 77 E HN 0.464 nan 8.360 nan 0.000 0.452 78 N N 0.062 118.786 118.700 0.040 0.000 2.205 78 N HA -0.163 4.573 4.740 -0.007 0.000 0.186 78 N C 1.931 177.509 175.510 0.114 0.000 1.015 78 N CA 1.129 54.237 53.050 0.098 0.000 0.862 78 N CB -0.071 38.485 38.487 0.116 0.000 0.986 78 N HN 0.141 nan 8.380 nan 0.000 0.429 79 C N 0.471 119.790 119.300 0.032 0.000 2.475 79 C HA 0.096 4.552 4.460 -0.007 0.000 0.279 79 C C 2.296 177.217 174.990 -0.116 0.000 1.322 79 C CA 0.481 59.507 59.018 0.014 0.000 1.734 79 C CB -0.920 26.818 27.740 -0.004 0.000 2.005 79 C HN 0.396 nan 8.230 nan 0.000 0.495 80 E N 0.999 121.068 120.200 -0.218 0.000 2.150 80 E HA -0.170 4.175 4.350 -0.007 0.000 0.193 80 E C 2.135 178.717 176.600 -0.031 0.000 0.985 80 E CA 0.839 57.144 56.400 -0.158 0.000 0.814 80 E CB -0.478 29.129 29.700 -0.154 0.000 0.752 80 E HN 0.747 nan 8.360 nan 0.000 0.466 81 K N 0.053 120.465 120.400 0.020 0.000 2.025 81 K HA -0.180 4.136 4.320 -0.007 0.000 0.207 81 K C 2.071 178.668 176.600 -0.004 0.000 1.049 81 K CA 1.342 57.656 56.287 0.045 0.000 0.933 81 K CB -0.335 32.219 32.500 0.089 0.000 0.714 81 K HN 0.109 nan 8.250 nan 0.000 0.438 82 W N 2.131 123.293 121.300 -0.229 0.000 2.338 82 W HA -0.158 4.498 4.660 -0.007 0.000 0.304 82 W C 1.860 178.211 176.519 -0.279 0.000 1.212 82 W CA 1.800 58.925 57.345 -0.367 0.000 1.264 82 W CB -0.114 28.757 29.460 -0.982 0.000 1.142 82 W HN 0.020 nan 8.180 nan 0.000 0.512 83 R N 0.055 120.227 120.500 -0.548 0.000 2.120 83 R HA -0.166 4.170 4.340 -0.007 0.000 0.234 83 R C 2.079 178.125 176.300 -0.423 0.000 1.123 83 R CA 1.618 57.318 56.100 -0.667 0.000 0.975 83 R CB -0.401 29.696 30.300 -0.339 0.000 0.866 83 R HN 0.031 nan 8.270 nan 0.000 0.446 84 K N 0.640 120.885 120.400 -0.259 0.000 2.007 84 K HA -0.091 4.225 4.320 -0.007 0.000 0.206 84 K C 1.478 177.983 176.600 -0.158 0.000 1.047 84 K CA 1.582 57.776 56.287 -0.155 0.000 0.937 84 K CB -0.101 32.355 32.500 -0.075 0.000 0.718 84 K HN 0.004 nan 8.250 nan 0.000 0.438 85 D N -0.700 119.604 120.400 -0.160 0.000 2.087 85 D HA -0.194 4.442 4.640 -0.007 0.000 0.192 85 D C 1.780 177.999 176.300 -0.135 0.000 0.993 85 D CA 1.278 55.215 54.000 -0.105 0.000 0.828 85 D CB -0.540 40.239 40.800 -0.035 0.000 0.968 85 D HN 0.188 nan 8.370 nan 0.000 0.448 86 Y N 0.614 120.654 120.300 -0.433 0.000 2.403 86 Y HA 0.013 4.559 4.550 -0.007 0.000 0.291 86 Y C 1.361 177.066 175.900 -0.326 0.000 1.143 86 Y CA 1.450 59.293 58.100 -0.428 0.000 1.257 86 Y CB -0.010 37.960 38.460 -0.817 0.000 0.984 86 Y HN 0.162 nan 8.280 nan 0.000 0.550 87 G N -0.307 108.350 108.800 -0.239 0.000 2.225 87 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.264 87 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.264 87 G C 0.870 175.687 174.900 -0.138 0.000 1.060 87 G CA 0.532 45.526 45.100 -0.178 0.000 0.833 87 G HN 0.395 nan 8.290 nan 0.000 0.498 88 T N 0.181 114.617 114.554 -0.198 0.000 2.777 88 T HA -0.059 4.286 4.350 -0.007 0.000 0.266 88 T C 1.978 176.631 174.700 -0.079 0.000 1.040 88 T CA 1.457 63.478 62.100 -0.133 0.000 1.141 88 T CB -0.206 68.454 68.868 -0.347 0.000 0.868 88 T HN 0.528 nan 8.240 nan 0.000 0.444 89 D N 1.593 121.928 120.400 -0.109 0.000 2.271 89 D HA -0.093 4.542 4.640 -0.007 0.000 0.207 89 D C 1.802 178.075 176.300 -0.046 0.000 0.983 89 D CA 1.620 55.576 54.000 -0.074 0.000 0.878 89 D CB -0.205 40.550 40.800 -0.075 0.000 0.920 89 D HN 0.561 nan 8.370 nan 0.000 0.479 90 T N -2.278 112.257 114.554 -0.031 0.000 3.200 90 T HA 0.223 4.568 4.350 -0.007 0.000 0.284 90 T C 1.581 176.307 174.700 0.042 0.000 1.009 90 T CA -0.409 61.692 62.100 0.001 0.000 0.907 90 T CB -0.117 68.752 68.868 0.003 0.000 1.120 90 T HN 0.017 nan 8.240 nan 0.000 0.534 91 I N 0.874 121.474 120.570 0.049 0.000 2.394 91 I HA 0.046 4.212 4.170 -0.007 0.000 0.251 91 I C 1.917 178.161 176.117 0.212 0.000 1.136 91 I CA 1.048 62.435 61.300 0.144 0.000 1.425 91 I CB 0.045 38.136 38.000 0.152 0.000 1.079 91 I HN 0.294 nan 8.210 nan 0.000 0.425 92 L N 0.274 121.514 121.223 0.028 0.000 2.275 92 L HA -0.199 4.137 4.340 -0.007 0.000 0.215 92 L C 2.184 179.131 176.870 0.127 0.000 1.119 92 L CA 1.268 56.072 54.840 -0.059 0.000 0.790 92 L CB -0.415 41.559 42.059 -0.142 0.000 0.919 92 L HN 0.490 nan 8.230 nan 0.000 0.443 93 Q N -2.742 117.124 119.800 0.110 0.000 2.245 93 Q HA 0.058 4.393 4.340 -0.007 0.000 0.236 93 Q C 0.691 176.760 176.000 0.114 0.000 0.842 93 Q CA -0.003 55.859 55.803 0.100 0.000 0.945 93 Q CB 0.295 29.083 28.738 0.083 0.000 1.122 93 Q HN 0.212 nan 8.270 nan 0.000 0.506 94 D N 0.624 121.110 120.400 0.144 0.000 2.201 94 D HA 0.082 4.718 4.640 -0.007 0.000 0.209 94 D C -0.557 175.876 176.300 0.222 0.000 0.961 94 D CA 0.479 54.578 54.000 0.164 0.000 0.861 94 D CB 0.263 41.145 40.800 0.136 0.000 0.997 94 D HN 0.128 nan 8.370 nan 0.000 0.486 95 F N 0.886 120.886 119.950 0.083 0.000 2.404 95 F HA 0.343 4.866 4.527 -0.007 0.000 0.345 95 F C -0.539 175.178 175.800 -0.139 0.000 1.110 95 F CA -0.509 57.527 58.000 0.059 0.000 1.130 95 F CB 0.755 39.827 39.000 0.121 0.000 1.129 95 F HN -0.140 nan 8.300 nan 0.000 0.500 96 H N 5.399 123.962 119.070 -0.844 0.000 2.800 96 H HA 0.186 4.738 4.556 -0.007 0.000 0.322 96 H C -1.281 173.484 175.328 -0.938 0.000 0.979 96 H CA -0.455 55.195 56.048 -0.662 0.000 1.277 96 H CB 0.711 30.285 29.762 -0.313 0.000 1.484 96 H HN 0.566 nan 8.280 nan 0.000 0.512 97 Y N 3.533 123.330 120.300 -0.838 0.000 2.930 97 Y HA 0.061 4.607 4.550 -0.007 0.000 0.386 97 Y C 0.507 176.258 175.900 -0.248 0.000 1.185 97 Y CA -0.724 57.086 58.100 -0.482 0.000 1.922 97 Y CB -0.380 37.963 38.460 -0.195 0.000 2.006 97 Y HN 0.711 nan 8.280 nan 0.000 0.431 98 D N 0.579 120.843 120.400 -0.226 0.000 2.351 98 D HA -0.164 4.471 4.640 -0.007 0.000 0.216 98 D C 1.070 177.230 176.300 -0.233 0.000 0.968 98 D CA 1.043 54.933 54.000 -0.183 0.000 0.899 98 D CB 0.255 40.970 40.800 -0.141 0.000 0.907 98 D HN 0.619 nan 8.370 nan 0.000 0.514 99 E N 0.433 120.407 120.200 -0.377 0.000 2.435 99 E HA -0.012 4.334 4.350 -0.007 0.000 0.195 99 E C 1.699 178.042 176.600 -0.428 0.000 1.029 99 E CA 0.055 56.235 56.400 -0.366 0.000 0.865 99 E CB 0.083 29.560 29.700 -0.372 0.000 0.833 99 E HN 0.170 nan 8.360 nan 0.000 0.510 100 K N 1.343 121.405 120.400 -0.562 0.000 2.052 100 K HA -0.174 4.142 4.320 -0.007 0.000 0.215 100 K C -0.626 175.897 176.600 -0.128 0.000 1.053 100 K CA 1.935 58.028 56.287 -0.323 0.000 0.934 100 K CB -0.810 31.648 32.500 -0.069 0.000 0.717 100 K HN 0.142 nan 8.250 nan 0.000 0.450 101 P HA -0.175 nan 4.420 nan 0.000 0.218 101 P C 1.344 178.604 177.300 -0.066 0.000 1.148 101 P CA 1.444 64.510 63.100 -0.056 0.000 0.822 101 P CB -0.035 31.635 31.700 -0.050 0.000 0.784 102 L N -0.852 120.326 121.223 -0.076 0.000 2.095 102 L HA -0.074 4.262 4.340 -0.007 0.000 0.204 102 L C 2.407 179.273 176.870 -0.006 0.000 1.080 102 L CA 1.156 55.975 54.840 -0.036 0.000 0.759 102 L CB -0.820 41.224 42.059 -0.024 0.000 0.914 102 L HN -0.026 nan 8.230 nan 0.000 0.439 103 I N -3.383 117.181 120.570 -0.009 0.000 3.968 103 I HA 0.289 4.455 4.170 -0.007 0.000 0.328 103 I C 2.334 178.457 176.117 0.010 0.000 1.290 103 I CA 0.442 61.806 61.300 0.107 0.000 1.163 103 I CB -0.814 37.280 38.000 0.156 0.000 1.024 103 I HN -0.059 nan 8.210 nan 0.000 0.413 104 A N 3.154 125.948 122.820 -0.044 0.000 1.927 104 A HA -0.280 4.036 4.320 -0.007 0.000 0.220 104 A C 2.347 179.854 177.584 -0.127 0.000 1.185 104 A CA 2.514 54.537 52.037 -0.023 0.000 0.639 104 A CB -0.805 18.215 19.000 0.033 0.000 0.820 104 A HN 0.699 nan 8.150 nan 0.000 0.451 105 K N -1.822 118.424 120.400 -0.256 0.000 2.362 105 K HA -0.046 4.270 4.320 -0.007 0.000 0.200 105 K C 0.861 177.240 176.600 -0.370 0.000 1.046 105 K CA 1.359 57.461 56.287 -0.308 0.000 0.952 105 K CB -0.339 31.912 32.500 -0.416 0.000 0.753 105 K HN 0.412 nan 8.250 nan 0.000 0.466 106 F N -0.465 119.525 119.950 0.067 0.000 2.746 106 F HA 0.195 4.718 4.527 -0.007 0.000 0.297 106 F C 0.146 176.008 175.800 0.104 0.000 1.113 106 F CA -0.359 57.679 58.000 0.064 0.000 1.367 106 F CB 0.236 39.270 39.000 0.057 0.000 1.111 106 F HN -0.004 nan 8.300 nan 0.000 0.590 107 Y N 0.359 120.689 120.300 0.049 0.000 2.574 107 Y HA 0.297 4.843 4.550 -0.007 0.000 0.299 107 Y C -2.310 173.556 175.900 -0.057 0.000 1.130 107 Y CA -3.571 54.532 58.100 0.004 0.000 1.368 107 Y CB 0.057 38.530 38.460 0.022 0.000 1.129 107 Y HN -0.136 nan 8.280 nan 0.000 0.540 108 P HA -0.247 nan 4.420 nan 0.000 0.211 108 P C -0.649 176.657 177.300 0.009 0.000 0.948 108 P CA 2.694 65.660 63.100 -0.223 0.000 1.010 108 P CB 0.068 31.572 31.700 -0.327 0.000 0.737 109 Q N -2.713 117.090 119.800 0.005 0.000 2.779 109 Q HA -0.186 4.150 4.340 -0.007 0.000 0.160 109 Q C -1.067 175.095 176.000 0.270 0.000 1.477 109 Q CA 0.749 56.566 55.803 0.022 0.000 0.547 109 Q CB -1.818 26.942 28.738 0.037 0.000 0.695 109 Q HN 0.518 nan 8.270 nan 0.000 0.316 110 Y N -0.562 119.796 120.300 0.098 0.000 2.573 110 Y HA 0.630 5.176 4.550 -0.007 0.000 0.328 110 Y C -1.731 174.346 175.900 0.295 0.000 1.170 110 Y CA -1.373 56.882 58.100 0.259 0.000 1.078 110 Y CB 0.785 39.394 38.460 0.248 0.000 1.341 110 Y HN 0.269 nan 8.280 nan 0.000 0.459 111 Y N 1.666 122.310 120.300 0.573 0.000 2.352 111 Y HA 0.597 5.142 4.550 -0.007 0.000 0.326 111 Y C -0.242 176.117 175.900 0.765 0.000 1.166 111 Y CA -0.169 58.263 58.100 0.553 0.000 1.182 111 Y CB 1.522 40.192 38.460 0.350 0.000 1.216 111 Y HN 0.855 nan 8.280 nan 0.000 0.474 112 H N 2.680 122.203 119.070 0.754 0.000 3.240 112 H HA 0.319 4.870 4.556 -0.007 0.000 0.329 112 H C -0.651 174.965 175.328 0.480 0.000 1.024 112 H CA -1.031 55.377 56.048 0.599 0.000 1.487 112 H CB 0.418 30.511 29.762 0.551 0.000 1.909 112 H HN 0.673 nan 8.280 nan 0.000 0.465 113 K N 0.659 121.044 120.400 -0.025 0.000 2.147 113 K HA -0.205 4.111 4.320 -0.007 0.000 0.260 113 K C -0.443 176.272 176.600 0.192 0.000 1.616 113 K CA 1.768 58.010 56.287 -0.076 0.000 0.716 113 K CB -1.239 31.132 32.500 -0.215 0.000 0.803 113 K HN 0.726 nan 8.250 nan 0.000 0.884 114 T N -1.084 113.534 114.554 0.107 0.000 2.901 114 T HA 0.466 4.812 4.350 -0.007 0.000 0.293 114 T C -0.815 173.933 174.700 0.080 0.000 1.084 114 T CA -0.572 61.603 62.100 0.126 0.000 1.008 114 T CB 1.939 70.862 68.868 0.091 0.000 1.170 114 T HN 0.615 nan 8.240 nan 0.000 0.509 115 D N 0.028 120.467 120.400 0.065 0.000 2.506 115 D HA 0.200 4.836 4.640 -0.007 0.000 0.272 115 D C 1.200 177.525 176.300 0.042 0.000 1.214 115 D CA -0.896 53.125 54.000 0.034 0.000 1.067 115 D CB 0.781 41.588 40.800 0.011 0.000 1.117 115 D HN 0.812 nan 8.370 nan 0.000 0.578 116 K N -1.045 119.376 120.400 0.036 0.000 2.442 116 K HA -0.099 4.217 4.320 -0.007 0.000 0.198 116 K C 0.203 176.848 176.600 0.076 0.000 1.044 116 K CA 1.177 57.492 56.287 0.047 0.000 0.948 116 K CB -0.111 32.412 32.500 0.038 0.000 0.762 116 K HN 0.219 nan 8.250 nan 0.000 0.472 117 D N 0.057 120.512 120.400 0.093 0.000 2.349 117 D HA 0.076 4.712 4.640 -0.007 0.000 0.214 117 D C 0.935 177.350 176.300 0.191 0.000 1.063 117 D CA 0.783 54.874 54.000 0.152 0.000 0.847 117 D CB 1.005 41.881 40.800 0.127 0.000 0.933 117 D HN 0.520 nan 8.370 nan 0.000 0.513 118 G N 1.772 110.629 108.800 0.095 0.000 2.195 118 G HA2 -0.289 3.667 3.960 -0.007 0.000 0.246 118 G HA3 -0.289 3.667 3.960 -0.007 0.000 0.246 118 G C 0.405 175.344 174.900 0.064 0.000 0.984 118 G CA -0.445 44.674 45.100 0.031 0.000 0.633 118 G HN 0.261 nan 8.290 nan 0.000 0.525 119 R N 1.782 122.340 120.500 0.098 0.000 2.491 119 R HA 0.353 4.689 4.340 -0.007 0.000 0.283 119 R C -2.202 174.183 176.300 0.142 0.000 1.072 119 R CA -1.061 55.104 56.100 0.108 0.000 1.048 119 R CB 0.518 30.880 30.300 0.103 0.000 0.983 119 R HN 0.212 nan 8.270 nan 0.000 0.450 120 P HA 0.012 nan 4.420 nan 0.000 0.271 120 P C -0.453 176.998 177.300 0.251 0.000 1.216 120 P CA -0.083 63.195 63.100 0.296 0.000 0.771 120 P CB 0.853 32.657 31.700 0.174 0.000 0.864 121 V N 4.986 125.059 119.914 0.264 0.000 2.432 121 V HA 0.134 4.250 4.120 -0.007 0.000 0.275 121 V C -0.051 176.038 176.094 -0.009 0.000 1.043 121 V CA -0.340 61.987 62.300 0.045 0.000 0.925 121 V CB 0.202 32.003 31.823 -0.036 0.000 0.985 121 V HN 0.468 nan 8.190 nan 0.000 0.466 122 Y N 5.979 126.015 120.300 -0.440 0.000 2.331 122 Y HA 0.669 5.215 4.550 -0.007 0.000 0.338 122 Y C -0.995 174.445 175.900 -0.766 0.000 0.992 122 Y CA -1.678 55.996 58.100 -0.711 0.000 1.121 122 Y CB 1.147 39.105 38.460 -0.836 0.000 1.184 122 Y HN 0.500 nan 8.280 nan 0.000 0.469 123 F N 4.403 123.616 119.950 -1.227 0.000 2.443 123 F HA 0.422 4.945 4.527 -0.006 0.000 0.335 123 F C -0.087 174.904 175.800 -1.349 0.000 1.104 123 F CA -0.683 56.576 58.000 -1.236 0.000 1.013 123 F CB 1.715 39.919 39.000 -1.327 0.000 1.136 123 F HN 0.491 nan 8.300 nan 0.000 0.470 124 E N 2.689 122.460 120.200 -0.715 0.000 2.316 124 E HA 0.202 4.548 4.350 -0.007 0.000 0.254 124 E C -1.201 175.332 176.600 -0.113 0.000 0.902 124 E CA -0.433 55.730 56.400 -0.395 0.000 0.801 124 E CB 0.822 30.355 29.700 -0.278 0.000 1.270 124 E HN 0.646 nan 8.360 nan 0.000 0.414 125 E N 4.803 125.005 120.200 0.003 0.000 1.979 125 E HA 0.022 4.367 4.350 -0.007 0.000 0.285 125 E C 0.855 177.491 176.600 0.061 0.000 1.188 125 E CA -0.194 56.241 56.400 0.059 0.000 1.214 125 E CB 0.530 30.285 29.700 0.092 0.000 1.210 125 E HN 0.505 nan 8.360 nan 0.000 0.477 126 L N 1.391 122.637 121.223 0.038 0.000 2.131 126 L HA -0.033 4.302 4.340 -0.007 0.000 0.210 126 L C 2.060 178.859 176.870 -0.119 0.000 1.092 126 L CA 1.835 56.645 54.840 -0.050 0.000 0.759 126 L CB -0.415 41.646 42.059 0.004 0.000 0.903 126 L HN 0.484 nan 8.230 nan 0.000 0.435 127 G N -1.504 107.257 108.800 -0.065 0.000 2.559 127 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.216 127 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.216 127 G C 1.353 176.230 174.900 -0.037 0.000 1.126 127 G CA 0.573 45.638 45.100 -0.057 0.000 0.778 127 G HN 0.572 nan 8.290 nan 0.000 0.543 128 A N -0.372 122.432 122.820 -0.027 0.000 2.267 128 A HA 0.502 4.817 4.320 -0.007 0.000 0.213 128 A C 1.082 178.663 177.584 -0.004 0.000 1.192 128 A CA -0.143 51.900 52.037 0.009 0.000 0.851 128 A CB 0.073 19.099 19.000 0.045 0.000 0.881 128 A HN 0.274 nan 8.150 nan 0.000 0.494 129 V N 1.754 121.597 119.914 -0.118 0.000 2.843 129 V HA 0.001 4.117 4.120 -0.007 0.000 0.305 129 V C -0.247 175.812 176.094 -0.060 0.000 1.120 129 V CA 0.740 62.917 62.300 -0.205 0.000 1.254 129 V CB 0.422 31.909 31.823 -0.560 0.000 0.901 129 V HN 0.553 nan 8.190 nan 0.000 0.503 130 N N 6.136 124.846 118.700 0.017 0.000 2.707 130 N HA 0.187 4.923 4.740 -0.007 0.000 0.249 130 N C 0.329 175.824 175.510 -0.025 0.000 1.299 130 N CA -0.534 52.522 53.050 0.011 0.000 0.769 130 N CB 0.936 39.445 38.487 0.037 0.000 1.236 130 N HN 0.591 nan 8.380 nan 0.000 0.524 131 L N 1.437 122.652 121.223 -0.013 0.000 2.046 131 L HA -0.158 4.177 4.340 -0.007 0.000 0.208 131 L C 2.129 179.000 176.870 0.002 0.000 1.077 131 L CA 1.491 56.336 54.840 0.009 0.000 0.747 131 L CB -0.846 41.230 42.059 0.028 0.000 0.896 131 L HN 0.693 nan 8.230 nan 0.000 0.432 132 H N -0.036 118.981 119.070 -0.087 0.000 2.290 132 H HA -0.251 4.300 4.556 -0.007 0.000 0.298 132 H C 1.964 177.194 175.328 -0.164 0.000 1.087 132 H CA 2.154 58.144 56.048 -0.097 0.000 1.291 132 H CB 0.344 30.053 29.762 -0.089 0.000 1.369 132 H HN 0.224 nan 8.280 nan 0.000 0.492 133 E N 0.266 120.263 120.200 -0.337 0.000 2.268 133 E HA -0.095 4.251 4.350 -0.007 0.000 0.195 133 E C 2.390 178.676 176.600 -0.523 0.000 0.995 133 E CA 0.777 56.805 56.400 -0.619 0.000 0.836 133 E CB -0.094 28.951 29.700 -1.091 0.000 0.763 133 E HN 0.525 nan 8.360 nan 0.000 0.491 134 M N -0.673 118.755 119.600 -0.285 0.000 2.334 134 M HA 0.017 4.493 4.480 -0.007 0.000 0.266 134 M C 1.342 177.618 176.300 -0.041 0.000 1.082 134 M CA 0.767 56.034 55.300 -0.056 0.000 1.141 134 M CB 0.020 32.666 32.600 0.077 0.000 1.380 134 M HN 0.106 nan 8.290 nan 0.000 0.440 135 N N 0.161 118.816 118.700 -0.076 0.000 2.573 135 N HA -0.114 4.621 4.740 -0.007 0.000 0.187 135 N C 1.251 176.719 175.510 -0.070 0.000 1.107 135 N CA 0.558 53.581 53.050 -0.045 0.000 0.918 135 N CB 0.120 38.587 38.487 -0.032 0.000 0.966 135 N HN 0.328 nan 8.380 nan 0.000 0.448 136 K N 0.128 120.454 120.400 -0.123 0.000 2.116 136 K HA -0.009 4.307 4.320 -0.007 0.000 0.203 136 K C 1.640 178.210 176.600 -0.049 0.000 1.052 136 K CA 0.833 57.055 56.287 -0.108 0.000 0.952 136 K CB 0.287 32.697 32.500 -0.151 0.000 0.729 136 K HN 0.035 nan 8.250 nan 0.000 0.446 137 V N 0.584 120.480 119.914 -0.029 0.000 2.490 137 V HA -0.066 4.050 4.120 -0.007 0.000 0.238 137 V C 1.469 177.570 176.094 0.011 0.000 1.056 137 V CA 1.446 63.742 62.300 -0.007 0.000 1.075 137 V CB 0.203 32.029 31.823 0.005 0.000 0.746 137 V HN 0.424 nan 8.190 nan 0.000 0.479 138 T N -1.024 113.552 114.554 0.037 0.000 2.780 138 T HA 0.664 5.010 4.350 -0.007 0.000 0.263 138 T C -0.091 174.667 174.700 0.098 0.000 0.993 138 T CA 0.144 62.296 62.100 0.087 0.000 1.010 138 T CB 1.619 70.576 68.868 0.149 0.000 1.642 138 T HN 0.591 nan 8.240 nan 0.000 0.587 139 S N -1.862 113.923 115.700 0.142 0.000 2.596 139 S HA 0.387 4.853 4.470 -0.007 0.000 0.270 139 S C 0.682 175.378 174.600 0.160 0.000 1.155 139 S CA -0.549 57.729 58.200 0.130 0.000 0.827 139 S CB 1.615 64.887 63.200 0.121 0.000 1.130 139 S HN 0.921 nan 8.310 nan 0.000 0.467 140 E N 0.655 120.948 120.200 0.155 0.000 2.118 140 E HA -0.244 4.102 4.350 -0.007 0.000 0.195 140 E C 1.549 178.286 176.600 0.230 0.000 0.992 140 E CA 1.611 58.132 56.400 0.201 0.000 0.804 140 E CB -0.141 29.685 29.700 0.211 0.000 0.741 140 E HN 0.790 nan 8.360 nan 0.000 0.458 141 E N 0.152 120.468 120.200 0.193 0.000 2.077 141 E HA -0.205 4.140 4.350 -0.007 0.000 0.193 141 E C 2.201 178.907 176.600 0.176 0.000 0.989 141 E CA 0.968 57.480 56.400 0.188 0.000 0.800 141 E CB 0.107 29.898 29.700 0.151 0.000 0.746 141 E HN 0.202 nan 8.360 nan 0.000 0.452 142 R N -0.380 120.242 120.500 0.203 0.000 2.090 142 R HA -0.037 4.299 4.340 -0.007 0.000 0.228 142 R C 2.472 178.867 176.300 0.159 0.000 1.110 142 R CA 1.422 57.678 56.100 0.259 0.000 0.973 142 R CB -0.176 30.382 30.300 0.431 0.000 0.869 142 R HN 0.267 nan 8.270 nan 0.000 0.440 143 M N 0.443 120.155 119.600 0.187 0.000 2.213 143 M HA -0.157 4.319 4.480 -0.007 0.000 0.263 143 M C 2.074 178.451 176.300 0.128 0.000 1.062 143 M CA 1.547 56.896 55.300 0.082 0.000 1.105 143 M CB -0.153 32.468 32.600 0.035 0.000 1.385 143 M HN 0.140 nan 8.290 nan 0.000 0.417 144 L N -0.491 120.871 121.223 0.233 0.000 2.156 144 L HA -0.151 4.185 4.340 -0.007 0.000 0.208 144 L C 2.517 179.466 176.870 0.131 0.000 1.095 144 L CA 0.731 55.715 54.840 0.239 0.000 0.770 144 L CB -0.479 41.744 42.059 0.274 0.000 0.914 144 L HN 0.191 nan 8.230 nan 0.000 0.439 145 K N -0.011 120.363 120.400 -0.043 0.000 2.148 145 K HA -0.151 4.165 4.320 -0.007 0.000 0.204 145 K C 1.759 178.051 176.600 -0.514 0.000 1.050 145 K CA 1.143 57.228 56.287 -0.336 0.000 0.942 145 K CB -0.363 31.574 32.500 -0.938 0.000 0.724 145 K HN 0.227 nan 8.250 nan 0.000 0.446 146 N N 1.342 119.725 118.700 -0.527 0.000 2.188 146 N HA -0.145 4.590 4.740 -0.007 0.000 0.184 146 N C 1.726 177.194 175.510 -0.070 0.000 1.018 146 N CA 0.618 53.433 53.050 -0.391 0.000 0.858 146 N CB -0.110 37.835 38.487 -0.905 0.000 0.989 146 N HN 0.023 nan 8.380 nan 0.000 0.426 147 L N -0.109 121.096 121.223 -0.030 0.000 2.046 147 L HA -0.030 4.306 4.340 -0.007 0.000 0.208 147 L C 1.881 178.813 176.870 0.104 0.000 1.077 147 L CA 1.339 56.191 54.840 0.020 0.000 0.747 147 L CB -0.467 41.639 42.059 0.079 0.000 0.896 147 L HN 0.042 nan 8.230 nan 0.000 0.432 148 V N -1.626 118.409 119.914 0.203 0.000 2.548 148 V HA -0.250 3.866 4.120 -0.007 0.000 0.249 148 V C 2.047 178.294 176.094 0.256 0.000 1.055 148 V CA 1.648 64.130 62.300 0.302 0.000 1.065 148 V CB -0.839 31.227 31.823 0.406 0.000 0.681 148 V HN 0.747 nan 8.190 nan 0.000 0.462 149 W N 1.023 122.333 121.300 0.016 0.000 2.381 149 W HA -0.118 4.538 4.660 -0.007 0.000 0.301 149 W C 2.395 178.907 176.519 -0.012 0.000 1.205 149 W CA 1.508 58.867 57.345 0.024 0.000 1.285 149 W CB 0.184 29.672 29.460 0.046 0.000 1.133 149 W HN 0.126 nan 8.180 nan 0.000 0.521 150 E N -0.586 119.820 120.200 0.344 0.000 2.107 150 E HA -0.213 4.133 4.350 -0.007 0.000 0.191 150 E C 1.870 178.338 176.600 -0.221 0.000 0.982 150 E CA 1.221 57.676 56.400 0.092 0.000 0.809 150 E CB -0.970 28.802 29.700 0.121 0.000 0.756 150 E HN 0.384 nan 8.360 nan 0.000 0.459 151 Y N 1.853 122.014 120.300 -0.231 0.000 2.165 151 Y HA -0.163 4.383 4.550 -0.007 0.000 0.286 151 Y C 2.333 178.047 175.900 -0.309 0.000 1.155 151 Y CA 1.170 59.010 58.100 -0.435 0.000 1.164 151 Y CB -0.037 37.868 38.460 -0.924 0.000 0.978 151 Y HN 0.015 nan 8.280 nan 0.000 0.513 152 E N -0.855 119.316 120.200 -0.048 0.000 2.204 152 E HA -0.114 4.232 4.350 -0.007 0.000 0.194 152 E C 2.264 178.749 176.600 -0.192 0.000 0.989 152 E CA 1.003 57.359 56.400 -0.073 0.000 0.824 152 E CB -0.205 29.446 29.700 -0.083 0.000 0.756 152 E HN 0.336 nan 8.360 nan 0.000 0.477 153 S N 0.201 115.703 115.700 -0.331 0.000 2.414 153 S HA -0.050 4.416 4.470 -0.007 0.000 0.227 153 S C 2.192 176.612 174.600 -0.300 0.000 1.022 153 S CA 0.392 58.399 58.200 -0.322 0.000 0.958 153 S CB 0.080 62.953 63.200 -0.547 0.000 0.797 153 S HN 0.041 nan 8.310 nan 0.000 0.493 154 V N 1.595 121.288 119.914 -0.369 0.000 2.261 154 V HA -0.145 3.971 4.120 -0.007 0.000 0.246 154 V C 2.283 178.268 176.094 -0.181 0.000 1.047 154 V CA 1.646 63.729 62.300 -0.363 0.000 1.015 154 V CB -0.667 30.980 31.823 -0.293 0.000 0.642 154 V HN 0.350 nan 8.190 nan 0.000 0.446 155 V N -1.030 118.834 119.914 -0.084 0.000 2.379 155 V HA -0.189 3.927 4.120 -0.007 0.000 0.245 155 V C 2.414 178.494 176.094 -0.023 0.000 1.044 155 V CA 1.587 63.882 62.300 -0.008 0.000 1.036 155 V CB -0.614 31.252 31.823 0.070 0.000 0.664 155 V HN 0.463 nan 8.190 nan 0.000 0.453 156 Q N -1.270 118.445 119.800 -0.141 0.000 2.123 156 Q HA -0.094 4.242 4.340 -0.007 0.000 0.199 156 Q C 1.949 177.660 176.000 -0.481 0.000 0.966 156 Q CA 1.881 57.454 55.803 -0.384 0.000 0.845 156 Q CB 0.132 28.533 28.738 -0.561 0.000 0.907 156 Q HN 0.800 nan 8.270 nan 0.000 0.439 157 Y N -1.378 118.857 120.300 -0.108 0.000 2.697 157 Y HA 0.187 4.733 4.550 -0.007 0.000 0.268 157 Y C 2.359 178.203 175.900 -0.092 0.000 1.092 157 Y CA -0.196 57.863 58.100 -0.070 0.000 1.304 157 Y CB -0.084 38.313 38.460 -0.105 0.000 1.446 157 Y HN -0.130 nan 8.280 nan 0.000 0.491 158 R N 0.592 121.029 120.500 -0.105 0.000 2.080 158 R HA -0.139 4.197 4.340 -0.007 0.000 0.236 158 R C 2.045 178.277 176.300 -0.114 0.000 1.137 158 R CA 1.875 57.814 56.100 -0.269 0.000 0.943 158 R CB -0.746 29.075 30.300 -0.799 0.000 0.846 158 R HN 0.302 nan 8.270 nan 0.000 0.431 159 L N 0.688 121.821 121.223 -0.150 0.000 2.017 159 L HA -0.117 4.219 4.340 -0.007 0.000 0.208 159 L C -0.599 176.106 176.870 -0.276 0.000 1.073 159 L CA 1.267 56.022 54.840 -0.142 0.000 0.745 159 L CB -1.503 40.497 42.059 -0.098 0.000 0.894 159 L HN 0.183 nan 8.230 nan 0.000 0.432 160 P HA -0.190 nan 4.420 nan 0.000 0.216 160 P C 1.378 178.448 177.300 -0.383 0.000 1.150 160 P CA 2.016 64.560 63.100 -0.926 0.000 0.837 160 P CB 0.038 31.252 31.700 -0.810 0.000 0.786 161 A N -0.273 122.491 122.820 -0.094 0.000 1.898 161 A HA -0.164 4.152 4.320 -0.007 0.000 0.216 161 A C 2.561 180.127 177.584 -0.031 0.000 1.181 161 A CA 1.733 53.804 52.037 0.057 0.000 0.620 161 A CB -1.746 17.396 19.000 0.237 0.000 0.819 161 A HN 0.226 nan 8.150 nan 0.000 0.442 162 C N -0.412 118.876 119.300 -0.020 0.000 2.435 162 C HA -0.041 4.415 4.460 -0.007 0.000 0.279 162 C C 3.248 178.140 174.990 -0.165 0.000 1.321 162 C CA 1.211 60.190 59.018 -0.065 0.000 1.752 162 C CB -1.216 26.538 27.740 0.023 0.000 1.959 162 C HN 0.639 nan 8.230 nan 0.000 0.500 163 S N 0.741 116.350 115.700 -0.152 0.000 2.356 163 S HA -0.162 4.304 4.470 -0.007 0.000 0.223 163 S C 1.915 176.447 174.600 -0.114 0.000 1.032 163 S CA 1.216 59.346 58.200 -0.116 0.000 1.005 163 S CB -0.314 62.880 63.200 -0.011 0.000 0.867 163 S HN 0.635 nan 8.310 nan 0.000 0.449 164 R N 1.428 121.883 120.500 -0.075 0.000 2.081 164 R HA -0.004 4.332 4.340 -0.007 0.000 0.235 164 R C 2.572 178.771 176.300 -0.168 0.000 1.131 164 R CA 1.345 57.437 56.100 -0.013 0.000 0.960 164 R CB -0.538 29.835 30.300 0.122 0.000 0.856 164 R HN 0.426 nan 8.270 nan 0.000 0.436 165 A N 0.878 123.394 122.820 -0.507 0.000 1.968 165 A HA 0.022 4.337 4.320 -0.007 0.000 0.217 165 A C 2.146 179.497 177.584 -0.388 0.000 1.169 165 A CA 1.472 53.002 52.037 -0.844 0.000 0.638 165 A CB -0.265 18.056 19.000 -1.131 0.000 0.812 165 A HN 0.382 nan 8.150 nan 0.000 0.446 166 A N -2.187 120.429 122.820 -0.341 0.000 2.238 166 A HA 0.429 4.744 4.320 -0.007 0.000 0.210 166 A C 1.868 179.248 177.584 -0.341 0.000 1.179 166 A CA 1.162 52.976 52.037 -0.372 0.000 0.827 166 A CB -0.666 17.975 19.000 -0.598 0.000 0.856 166 A HN 1.769 nan 8.150 nan 0.000 0.488 167 G N -0.705 107.971 108.800 -0.207 0.000 2.184 167 G HA2 -0.300 3.655 3.960 -0.007 0.000 0.264 167 G HA3 -0.300 3.655 3.960 -0.007 0.000 0.264 167 G C 0.126 175.038 174.900 0.021 0.000 0.975 167 G CA 1.316 46.385 45.100 -0.052 0.000 0.642 167 G HN 1.520 nan 8.290 nan 0.000 0.536 168 H N -2.993 116.095 119.070 0.029 0.000 2.931 168 H HA 0.779 5.331 4.556 -0.006 0.000 0.331 168 H C 1.167 176.530 175.328 0.057 0.000 1.273 168 H CA -0.496 55.575 56.048 0.039 0.000 1.171 168 H CB 0.368 30.149 29.762 0.032 0.000 1.898 168 H HN 0.050 nan 8.280 nan 0.000 0.562 169 L N -0.128 121.259 121.223 0.274 0.000 1.924 169 L HA -0.124 4.212 4.340 -0.007 0.000 0.234 169 L C -0.247 176.730 176.870 0.178 0.000 1.090 169 L CA 1.966 56.934 54.840 0.214 0.000 0.816 169 L CB -0.259 41.906 42.059 0.178 0.000 0.901 169 L HN 0.657 nan 8.230 nan 0.000 0.433 170 V N -0.166 119.874 119.914 0.210 0.000 3.327 170 V HA -0.167 3.948 4.120 -0.007 0.000 0.455 170 V C 0.302 176.452 176.094 0.093 0.000 0.681 170 V CA 0.701 63.087 62.300 0.144 0.000 1.970 170 V CB -1.279 30.587 31.823 0.073 0.000 2.431 170 V HN 0.738 nan 8.190 nan 0.000 0.494 171 E N 0.845 121.100 120.200 0.092 0.000 2.473 171 E HA 0.143 4.489 4.350 -0.007 0.000 0.204 171 E C 0.962 177.598 176.600 0.061 0.000 0.994 171 E CA 0.704 57.149 56.400 0.075 0.000 0.945 171 E CB 0.983 30.726 29.700 0.072 0.000 0.990 171 E HN 0.964 nan 8.360 nan 0.000 0.493 172 T N -0.742 113.852 114.554 0.068 0.000 2.938 172 T HA 0.547 4.892 4.350 -0.007 0.000 0.285 172 T C 0.195 174.943 174.700 0.080 0.000 1.028 172 T CA -0.793 61.349 62.100 0.069 0.000 1.005 172 T CB 1.855 70.765 68.868 0.070 0.000 1.157 172 T HN 0.001 nan 8.240 nan 0.000 0.550 173 S N -0.992 114.763 115.700 0.092 0.000 2.638 173 S HA 0.607 5.073 4.470 -0.007 0.000 0.302 173 S C -0.626 174.036 174.600 0.105 0.000 1.096 173 S CA -1.031 57.233 58.200 0.107 0.000 0.953 173 S CB 1.213 64.491 63.200 0.129 0.000 1.107 173 S HN 1.140 nan 8.310 nan 0.000 0.503 174 C N 2.913 122.261 119.300 0.081 0.000 2.271 174 C HA 0.776 5.232 4.460 -0.007 0.000 0.323 174 C C 0.404 175.360 174.990 -0.055 0.000 1.245 174 C CA 0.017 59.062 59.018 0.045 0.000 1.548 174 C CB -0.536 27.211 27.740 0.013 0.000 2.214 174 C HN 1.016 nan 8.230 nan 0.000 0.477 175 T N 5.892 120.438 114.554 -0.014 0.000 2.867 175 T HA 0.691 5.036 4.350 -0.007 0.000 0.282 175 T C -0.688 173.766 174.700 -0.411 0.000 1.000 175 T CA -0.417 61.586 62.100 -0.161 0.000 1.042 175 T CB 0.532 69.484 68.868 0.139 0.000 0.973 175 T HN 0.650 nan 8.240 nan 0.000 0.465 176 I N 4.894 125.044 120.570 -0.699 0.000 2.439 176 I HA 0.386 4.551 4.170 -0.007 0.000 0.283 176 I C -0.231 175.508 176.117 -0.631 0.000 1.023 176 I CA -0.653 60.205 61.300 -0.738 0.000 1.100 176 I CB 1.783 39.151 38.000 -1.053 0.000 1.238 176 I HN 0.579 nan 8.210 nan 0.000 0.445 177 M N 5.744 125.028 119.600 -0.527 0.000 2.205 177 M HA 0.382 4.858 4.480 -0.007 0.000 0.344 177 M C -1.293 174.850 176.300 -0.262 0.000 1.085 177 M CA -0.384 54.706 55.300 -0.350 0.000 1.001 177 M CB 1.262 33.687 32.600 -0.293 0.000 1.626 177 M HN 0.373 nan 8.290 nan 0.000 0.442 178 D N 4.486 124.794 120.400 -0.153 0.000 2.280 178 D HA 0.290 4.926 4.640 -0.007 0.000 0.236 178 D C 0.098 176.358 176.300 -0.067 0.000 1.082 178 D CA -0.187 53.763 54.000 -0.084 0.000 0.834 178 D CB 1.093 41.934 40.800 0.069 0.000 1.100 178 D HN 0.711 nan 8.370 nan 0.000 0.486 179 L N 2.618 123.786 121.223 -0.090 0.000 2.628 179 L HA 0.177 4.513 4.340 -0.007 0.000 0.229 179 L C 0.797 177.637 176.870 -0.050 0.000 1.137 179 L CA -0.294 54.489 54.840 -0.096 0.000 0.909 179 L CB -0.220 41.739 42.059 -0.167 0.000 1.137 179 L HN 0.156 nan 8.230 nan 0.000 0.470 180 K N 1.644 122.037 120.400 -0.012 0.000 2.402 180 K HA 0.197 4.513 4.320 -0.007 0.000 0.279 180 K C 0.981 177.588 176.600 0.012 0.000 1.082 180 K CA 1.088 57.386 56.287 0.019 0.000 1.080 180 K CB -0.206 32.323 32.500 0.049 0.000 0.899 180 K HN 0.283 nan 8.250 nan 0.000 0.469 181 G N 3.622 112.427 108.800 0.008 0.000 2.184 181 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.206 181 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.206 181 G C 0.231 175.125 174.900 -0.010 0.000 0.995 181 G CA -0.062 45.042 45.100 0.006 0.000 0.651 181 G HN 0.693 nan 8.290 nan 0.000 0.511 182 I N 0.764 121.317 120.570 -0.029 0.000 2.779 182 I HA 0.670 4.836 4.170 -0.007 0.000 0.285 182 I C 0.616 176.719 176.117 -0.024 0.000 1.134 182 I CA 0.035 61.309 61.300 -0.044 0.000 1.398 182 I CB 1.287 39.237 38.000 -0.084 0.000 1.404 182 I HN 0.407 nan 8.210 nan 0.000 0.587 183 S N 3.731 119.419 115.700 -0.020 0.000 2.661 183 S HA 0.549 5.015 4.470 -0.007 0.000 0.285 183 S C 0.514 175.115 174.600 0.002 0.000 1.138 183 S CA -0.938 57.263 58.200 0.002 0.000 0.855 183 S CB 1.729 64.938 63.200 0.015 0.000 1.136 183 S HN 0.682 nan 8.310 nan 0.000 0.484 184 I N 1.167 121.756 120.570 0.032 0.000 2.286 184 I HA -0.150 4.016 4.170 -0.007 0.000 0.248 184 I C 2.854 179.053 176.117 0.137 0.000 1.115 184 I CA 1.504 62.835 61.300 0.051 0.000 1.392 184 I CB -0.520 37.550 38.000 0.117 0.000 1.065 184 I HN 0.842 nan 8.210 nan 0.000 0.418 185 S N 1.101 116.878 115.700 0.128 0.000 2.354 185 S HA -0.236 4.230 4.470 -0.007 0.000 0.219 185 S C 2.308 176.975 174.600 0.112 0.000 1.035 185 S CA 2.440 60.719 58.200 0.133 0.000 1.037 185 S CB -0.430 62.807 63.200 0.063 0.000 0.956 185 S HN 0.591 nan 8.310 nan 0.000 0.428 186 S N 1.533 117.261 115.700 0.046 0.000 2.423 186 S HA 0.127 4.593 4.470 -0.007 0.000 0.231 186 S C 2.048 176.650 174.600 0.003 0.000 1.014 186 S CA 1.060 59.269 58.200 0.016 0.000 0.965 186 S CB -0.828 62.361 63.200 -0.018 0.000 0.785 186 S HN 0.719 nan 8.310 nan 0.000 0.495 187 A N 0.746 123.553 122.820 -0.022 0.000 1.902 187 A HA 0.035 4.351 4.320 -0.007 0.000 0.217 187 A C 1.999 179.541 177.584 -0.070 0.000 1.181 187 A CA 1.299 53.283 52.037 -0.088 0.000 0.623 187 A CB -1.064 17.833 19.000 -0.171 0.000 0.818 187 A HN 0.565 nan 8.150 nan 0.000 0.443 188 Y N 1.133 121.443 120.300 0.016 0.000 2.314 188 Y HA -0.146 4.400 4.550 -0.007 0.000 0.293 188 Y C 3.067 178.984 175.900 0.029 0.000 1.129 188 Y CA 1.308 59.423 58.100 0.024 0.000 1.201 188 Y CB -0.317 38.156 38.460 0.020 0.000 0.999 188 Y HN 0.482 nan 8.280 nan 0.000 0.541 189 S N -0.756 115.048 115.700 0.173 0.000 2.447 189 S HA -0.093 4.373 4.470 -0.007 0.000 0.233 189 S C 1.688 176.348 174.600 0.100 0.000 1.006 189 S CA 1.062 59.331 58.200 0.114 0.000 0.957 189 S CB -0.984 62.259 63.200 0.072 0.000 0.773 189 S HN 0.272 nan 8.310 nan 0.000 0.507 190 V N -2.452 117.514 119.914 0.086 0.000 3.643 190 V HA 0.353 4.469 4.120 -0.007 0.000 0.280 190 V C 2.004 178.196 176.094 0.163 0.000 1.351 190 V CA 0.232 62.603 62.300 0.118 0.000 1.073 190 V CB -0.835 31.020 31.823 0.055 0.000 0.863 190 V HN 0.310 nan 8.190 nan 0.000 0.436 191 M N 1.074 120.746 119.600 0.121 0.000 2.108 191 M HA -0.224 4.252 4.480 -0.007 0.000 0.257 191 M C 2.505 178.875 176.300 0.116 0.000 1.071 191 M CA 2.505 57.867 55.300 0.103 0.000 1.093 191 M CB -0.402 32.259 32.600 0.102 0.000 1.345 191 M HN 0.596 nan 8.290 nan 0.000 0.403 192 S N -0.718 115.067 115.700 0.142 0.000 2.368 192 S HA -0.182 4.284 4.470 -0.007 0.000 0.224 192 S C 1.782 176.478 174.600 0.160 0.000 1.029 192 S CA 1.114 59.393 58.200 0.133 0.000 0.988 192 S CB -0.331 62.950 63.200 0.136 0.000 0.838 192 S HN 0.553 nan 8.310 nan 0.000 0.462 193 Y N 1.926 122.293 120.300 0.112 0.000 2.200 193 Y HA -0.046 4.500 4.550 -0.006 0.000 0.290 193 Y C 2.153 178.132 175.900 0.132 0.000 1.137 193 Y CA 1.618 59.801 58.100 0.139 0.000 1.163 193 Y CB -0.628 37.950 38.460 0.197 0.000 0.988 193 Y HN 0.110 nan 8.280 nan 0.000 0.518 194 V N 0.980 120.947 119.914 0.089 0.000 2.343 194 V HA -0.286 3.830 4.120 -0.007 0.000 0.247 194 V C 2.518 178.582 176.094 -0.049 0.000 1.051 194 V CA 2.300 64.600 62.300 0.001 0.000 1.036 194 V CB -0.726 31.158 31.823 0.102 0.000 0.654 194 V HN 0.366 nan 8.190 nan 0.000 0.451 195 R N -0.198 120.298 120.500 -0.007 0.000 2.092 195 R HA -0.140 4.196 4.340 -0.007 0.000 0.231 195 R C 2.285 178.569 176.300 -0.026 0.000 1.119 195 R CA 1.359 57.451 56.100 -0.013 0.000 0.970 195 R CB -0.111 30.192 30.300 0.004 0.000 0.864 195 R HN 0.430 nan 8.270 nan 0.000 0.440 196 E N 0.352 120.528 120.200 -0.040 0.000 2.072 196 E HA -0.104 4.242 4.350 -0.007 0.000 0.190 196 E C 1.880 178.438 176.600 -0.069 0.000 0.982 196 E CA 1.298 57.683 56.400 -0.024 0.000 0.803 196 E CB -0.242 29.462 29.700 0.006 0.000 0.755 196 E HN 0.460 nan 8.360 nan 0.000 0.453 197 A N 0.766 123.452 122.820 -0.224 0.000 1.933 197 A HA -0.130 4.185 4.320 -0.007 0.000 0.218 197 A C 2.486 179.990 177.584 -0.134 0.000 1.175 197 A CA 1.701 53.594 52.037 -0.240 0.000 0.628 197 A CB -0.443 18.283 19.000 -0.457 0.000 0.814 197 A HN 0.153 nan 8.150 nan 0.000 0.444 198 S N -1.873 113.760 115.700 -0.110 0.000 2.383 198 S HA -0.129 4.337 4.470 -0.007 0.000 0.227 198 S C 1.814 176.334 174.600 -0.133 0.000 1.026 198 S CA 1.346 59.483 58.200 -0.105 0.000 0.981 198 S CB -0.484 62.670 63.200 -0.077 0.000 0.818 198 S HN 0.688 nan 8.310 nan 0.000 0.472 199 Y N 2.088 122.253 120.300 -0.224 0.000 2.145 199 Y HA -0.063 4.482 4.550 -0.007 0.000 0.286 199 Y C 1.891 177.520 175.900 -0.451 0.000 1.145 199 Y CA 1.079 59.001 58.100 -0.298 0.000 1.148 199 Y CB -0.458 37.864 38.460 -0.230 0.000 0.981 199 Y HN 0.182 nan 8.280 nan 0.000 0.507 200 I N -0.402 119.946 120.570 -0.370 0.000 2.208 200 I HA -0.355 3.811 4.170 -0.007 0.000 0.245 200 I C 2.434 178.248 176.117 -0.504 0.000 1.097 200 I CA 1.738 62.748 61.300 -0.483 0.000 1.363 200 I CB -0.477 37.397 38.000 -0.209 0.000 1.051 200 I HN 0.310 nan 8.210 nan 0.000 0.413 201 S N 0.927 116.400 115.700 -0.378 0.000 2.348 201 S HA -0.193 4.273 4.470 -0.007 0.000 0.219 201 S C 1.696 176.054 174.600 -0.404 0.000 1.033 201 S CA 0.461 58.438 58.200 -0.370 0.000 0.974 201 S CB -0.766 62.280 63.200 -0.258 0.000 0.868 201 S HN 0.582 nan 8.310 nan 0.000 0.459 202 Q N 0.922 120.481 119.800 -0.401 0.000 2.431 202 Q HA 0.239 4.575 4.340 -0.007 0.000 0.210 202 Q C 0.849 176.534 176.000 -0.525 0.000 0.958 202 Q CA 0.333 55.898 55.803 -0.396 0.000 0.957 202 Q CB -0.391 28.169 28.738 -0.297 0.000 1.007 202 Q HN 0.531 nan 8.270 nan 0.000 0.511 203 N N -0.875 117.366 118.700 -0.765 0.000 2.486 203 N HA 0.053 4.788 4.740 -0.007 0.000 0.242 203 N C 0.182 175.130 175.510 -0.937 0.000 1.083 203 N CA 0.377 52.838 53.050 -0.981 0.000 0.844 203 N CB 0.569 38.084 38.487 -1.621 0.000 1.527 203 N HN 0.209 nan 8.380 nan 0.000 0.462 204 Y N -0.994 118.857 120.300 -0.748 0.000 2.481 204 Y HA 0.326 4.872 4.550 -0.007 0.000 0.247 204 Y C -0.332 174.899 175.900 -1.115 0.000 1.151 204 Y CA -0.146 57.415 58.100 -0.898 0.000 1.238 204 Y CB 0.179 37.843 38.460 -1.328 0.000 1.179 204 Y HN 0.011 nan 8.280 nan 0.000 0.524 205 Y N 0.824 120.831 120.300 -0.489 0.000 2.712 205 Y HA 0.330 4.876 4.550 -0.007 0.000 0.287 205 Y C -2.668 172.965 175.900 -0.444 0.000 0.944 205 Y CA -2.999 54.815 58.100 -0.478 0.000 1.122 205 Y CB 0.406 38.430 38.460 -0.726 0.000 1.182 205 Y HN -0.111 nan 8.280 nan 0.000 0.632 206 P HA 0.054 nan 4.420 nan 0.000 0.274 206 P C 0.284 177.408 177.300 -0.293 0.000 1.231 206 P CA 0.367 63.234 63.100 -0.389 0.000 0.790 206 P CB 1.223 32.601 31.700 -0.536 0.000 0.951 207 E N 0.077 120.150 120.200 -0.212 0.000 3.170 207 E HA -0.204 4.142 4.350 -0.007 0.000 0.284 207 E C 0.884 177.441 176.600 -0.073 0.000 0.967 207 E CA 0.597 56.915 56.400 -0.137 0.000 0.919 207 E CB -1.036 28.574 29.700 -0.150 0.000 1.469 207 E HN 0.506 nan 8.360 nan 0.000 0.444 208 R N -0.420 120.044 120.500 -0.060 0.000 2.300 208 R HA 0.190 4.526 4.340 -0.007 0.000 0.199 208 R C 1.296 177.620 176.300 0.041 0.000 0.920 208 R CA 0.072 56.177 56.100 0.009 0.000 1.046 208 R CB 0.090 30.415 30.300 0.041 0.000 0.984 208 R HN 0.279 nan 8.270 nan 0.000 0.493 209 M N 0.076 119.687 119.600 0.018 0.000 2.113 209 M HA 0.257 4.733 4.480 -0.007 0.000 0.352 209 M C 0.442 176.777 176.300 0.057 0.000 1.170 209 M CA -0.010 55.321 55.300 0.052 0.000 1.053 209 M CB 1.659 34.269 32.600 0.016 0.000 1.601 209 M HN 0.072 nan 8.290 nan 0.000 0.459 210 G N 4.941 113.797 108.800 0.093 0.000 2.720 210 G HA2 0.196 4.152 3.960 -0.007 0.000 0.204 210 G HA3 0.196 4.152 3.960 -0.007 0.000 0.204 210 G C 0.078 175.056 174.900 0.129 0.000 1.113 210 G CA 0.040 45.197 45.100 0.095 0.000 0.805 210 G HN 0.534 nan 8.290 nan 0.000 0.536 211 K N -0.588 119.914 120.400 0.169 0.000 2.523 211 K HA 0.463 4.779 4.320 -0.007 0.000 0.257 211 K C -2.311 174.457 176.600 0.279 0.000 0.932 211 K CA -0.668 55.752 56.287 0.221 0.000 0.812 211 K CB 2.762 35.416 32.500 0.256 0.000 1.326 211 K HN 0.060 nan 8.250 nan 0.000 0.433 212 F N 2.524 122.502 119.950 0.047 0.000 2.579 212 F HA 0.398 4.921 4.527 -0.007 0.000 0.325 212 F C -1.614 174.147 175.800 -0.066 0.000 1.162 212 F CA -0.600 57.412 58.000 0.020 0.000 0.946 212 F CB 0.948 39.942 39.000 -0.009 0.000 1.211 212 F HN 0.389 nan 8.300 nan 0.000 0.447 213 Y N 6.487 126.476 120.300 -0.518 0.000 2.341 213 Y HA 0.602 5.148 4.550 -0.007 0.000 0.338 213 Y C -0.287 175.261 175.900 -0.587 0.000 0.965 213 Y CA -0.942 56.923 58.100 -0.391 0.000 1.108 213 Y CB 1.722 39.980 38.460 -0.337 0.000 1.180 213 Y HN 0.351 nan 8.280 nan 0.000 0.458 214 I N 6.103 126.529 120.570 -0.240 0.000 2.355 214 I HA 0.412 4.578 4.170 -0.007 0.000 0.288 214 I C -0.383 175.664 176.117 -0.117 0.000 0.999 214 I CA -0.712 60.455 61.300 -0.222 0.000 1.163 214 I CB 0.869 38.809 38.000 -0.099 0.000 1.316 214 I HN 0.532 nan 8.210 nan 0.000 0.454 215 I N 3.778 124.233 120.570 -0.192 0.000 2.707 215 I HA 0.550 4.716 4.170 -0.007 0.000 0.309 215 I C 0.241 176.277 176.117 -0.134 0.000 1.001 215 I CA -0.621 60.553 61.300 -0.210 0.000 1.129 215 I CB 1.564 39.186 38.000 -0.631 0.000 1.308 215 I HN 0.542 nan 8.210 nan 0.000 0.466 216 N N 1.883 120.577 118.700 -0.010 0.000 2.735 216 N HA -0.174 4.562 4.740 -0.007 0.000 0.248 216 N C -0.172 175.351 175.510 0.022 0.000 1.083 216 N CA 1.012 54.095 53.050 0.056 0.000 0.703 216 N CB -1.110 37.401 38.487 0.041 0.000 1.005 216 N HN 0.925 nan 8.380 nan 0.000 0.550 217 A N 0.747 123.590 122.820 0.038 0.000 2.401 217 A HA 0.465 4.781 4.320 -0.007 0.000 0.259 217 A C -1.392 176.253 177.584 0.102 0.000 1.103 217 A CA -0.824 51.225 52.037 0.021 0.000 0.789 217 A CB 0.366 19.449 19.000 0.138 0.000 1.035 217 A HN 0.106 nan 8.150 nan 0.000 0.491 218 P HA 0.022 nan 4.420 nan 0.000 0.272 218 P C 0.666 178.111 177.300 0.241 0.000 1.223 218 P CA -0.248 62.944 63.100 0.153 0.000 0.784 218 P CB 0.434 32.197 31.700 0.105 0.000 0.923 219 F N 2.820 122.837 119.950 0.111 0.000 2.043 219 F HA -0.220 4.303 4.527 -0.006 0.000 0.297 219 F C 2.416 178.286 175.800 0.116 0.000 1.118 219 F CA 2.908 60.971 58.000 0.105 0.000 1.202 219 F CB -1.225 37.819 39.000 0.073 0.000 0.965 219 F HN 0.440 nan 8.300 nan 0.000 0.482 220 G N -0.952 107.897 108.800 0.081 0.000 2.440 220 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.218 220 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.218 220 G C 1.693 176.581 174.900 -0.019 0.000 1.154 220 G CA 0.905 45.990 45.100 -0.025 0.000 0.767 220 G HN 0.470 nan 8.290 nan 0.000 0.552 221 F N 1.513 121.438 119.950 -0.041 0.000 2.113 221 F HA -0.041 4.482 4.527 -0.007 0.000 0.297 221 F C 2.986 178.773 175.800 -0.021 0.000 1.103 221 F CA 1.801 59.796 58.000 -0.009 0.000 1.248 221 F CB -0.325 38.683 39.000 0.013 0.000 0.999 221 F HN 0.199 nan 8.300 nan 0.000 0.475 222 S N -0.931 114.863 115.700 0.157 0.000 2.382 222 S HA -0.185 4.281 4.470 -0.007 0.000 0.228 222 S C 1.985 176.533 174.600 -0.086 0.000 1.027 222 S CA 1.988 60.229 58.200 0.069 0.000 0.991 222 S CB -0.650 62.610 63.200 0.100 0.000 0.823 222 S HN 0.524 nan 8.310 nan 0.000 0.469 223 T N 1.986 116.370 114.554 -0.284 0.000 2.777 223 T HA 0.053 4.399 4.350 -0.007 0.000 0.266 223 T C 2.116 176.631 174.700 -0.308 0.000 1.040 223 T CA 1.240 63.119 62.100 -0.369 0.000 1.141 223 T CB -0.742 67.755 68.868 -0.619 0.000 0.868 223 T HN 0.529 nan 8.240 nan 0.000 0.444 224 A N 1.091 123.729 122.820 -0.304 0.000 1.908 224 A HA -0.092 4.223 4.320 -0.007 0.000 0.218 224 A C 2.009 179.338 177.584 -0.425 0.000 1.181 224 A CA 1.475 53.263 52.037 -0.414 0.000 0.627 224 A CB -1.009 17.885 19.000 -0.178 0.000 0.818 224 A HN 0.477 nan 8.150 nan 0.000 0.445 225 F N 0.535 120.298 119.950 -0.312 0.000 2.186 225 F HA -0.098 4.425 4.527 -0.007 0.000 0.299 225 F C 2.328 178.025 175.800 -0.172 0.000 1.090 225 F CA 1.588 59.488 58.000 -0.167 0.000 1.307 225 F CB -0.176 38.738 39.000 -0.143 0.000 1.019 225 F HN 0.113 nan 8.300 nan 0.000 0.489 226 R N -0.158 120.257 120.500 -0.141 0.000 2.237 226 R HA -0.066 4.270 4.340 -0.007 0.000 0.219 226 R C 1.896 178.033 176.300 -0.271 0.000 1.080 226 R CA 1.027 57.012 56.100 -0.192 0.000 0.995 226 R CB -0.258 29.985 30.300 -0.095 0.000 0.875 226 R HN 0.385 nan 8.270 nan 0.000 0.462 227 L N -1.365 119.625 121.223 -0.389 0.000 2.408 227 L HA 0.095 4.431 4.340 -0.007 0.000 0.215 227 L C 0.930 177.667 176.870 -0.222 0.000 1.081 227 L CA 0.246 54.864 54.840 -0.369 0.000 0.840 227 L CB 0.155 41.905 42.059 -0.515 0.000 1.002 227 L HN 0.066 nan 8.230 nan 0.000 0.468 228 F N -0.470 119.446 119.950 -0.057 0.000 2.776 228 F HA 0.111 4.634 4.527 -0.007 0.000 0.300 228 F C 2.150 177.844 175.800 -0.176 0.000 1.116 228 F CA -0.274 57.757 58.000 0.051 0.000 1.375 228 F CB -0.408 38.574 39.000 -0.030 0.000 1.109 228 F HN -0.165 nan 8.300 nan 0.000 0.585 229 K N 1.148 121.365 120.400 -0.305 0.000 2.034 229 K HA -0.155 4.161 4.320 -0.007 0.000 0.214 229 K C -0.486 175.889 176.600 -0.375 0.000 1.051 229 K CA 1.660 57.670 56.287 -0.462 0.000 0.931 229 K CB -1.891 30.320 32.500 -0.481 0.000 0.715 229 K HN 0.217 nan 8.250 nan 0.000 0.446 230 P HA -0.089 nan 4.420 nan 0.000 0.234 230 P C 0.726 177.564 177.300 -0.769 0.000 1.167 230 P CA 1.063 63.759 63.100 -0.673 0.000 0.763 230 P CB -0.087 31.104 31.700 -0.849 0.000 0.835 231 F N -1.103 118.810 119.950 -0.061 0.000 2.720 231 F HA 0.258 4.780 4.527 -0.008 0.000 0.301 231 F C 1.387 177.146 175.800 -0.068 0.000 1.103 231 F CA -0.343 57.628 58.000 -0.048 0.000 1.291 231 F CB -0.372 38.618 39.000 -0.018 0.000 1.086 231 F HN -0.279 nan 8.300 nan 0.000 0.592 232 L N 2.071 123.303 121.223 0.015 0.000 2.350 232 L HA 0.199 4.535 4.340 -0.007 0.000 0.275 232 L C 0.221 177.063 176.870 -0.046 0.000 1.099 232 L CA -0.899 53.929 54.840 -0.020 0.000 0.808 232 L CB 0.376 42.403 42.059 -0.054 0.000 1.149 232 L HN 0.140 nan 8.230 nan 0.000 0.442 233 D N 3.378 123.758 120.400 -0.033 0.000 2.443 233 D HA -0.022 4.614 4.640 -0.007 0.000 0.239 233 D C -1.896 174.375 176.300 -0.048 0.000 1.136 233 D CA -1.262 52.716 54.000 -0.036 0.000 0.879 233 D CB 0.819 41.603 40.800 -0.027 0.000 1.195 233 D HN 0.337 nan 8.370 nan 0.000 0.443 234 P HA -0.148 nan 4.420 nan 0.000 0.223 234 P C 1.471 178.747 177.300 -0.039 0.000 1.144 234 P CA 0.444 63.512 63.100 -0.052 0.000 0.783 234 P CB 0.199 31.873 31.700 -0.043 0.000 0.771 235 V N -0.165 119.731 119.914 -0.029 0.000 2.548 235 V HA -0.108 4.008 4.120 -0.007 0.000 0.249 235 V C 2.433 178.513 176.094 -0.024 0.000 1.055 235 V CA 2.170 64.458 62.300 -0.020 0.000 1.065 235 V CB -1.709 30.105 31.823 -0.015 0.000 0.681 235 V HN 0.177 nan 8.190 nan 0.000 0.462 236 T N 0.442 114.977 114.554 -0.032 0.000 3.044 236 T HA -0.029 4.317 4.350 -0.007 0.000 0.255 236 T C 1.822 176.503 174.700 -0.031 0.000 1.073 236 T CA 1.329 63.413 62.100 -0.027 0.000 1.125 236 T CB 0.310 69.164 68.868 -0.023 0.000 0.908 236 T HN 0.484 nan 8.240 nan 0.000 0.480 237 V N 1.171 121.050 119.914 -0.059 0.000 3.217 237 V HA 0.020 4.136 4.120 -0.007 0.000 0.264 237 V C 2.279 178.253 176.094 -0.200 0.000 1.135 237 V CA 1.356 63.592 62.300 -0.107 0.000 1.142 237 V CB -1.030 30.711 31.823 -0.137 0.000 0.754 237 V HN 0.494 nan 8.190 nan 0.000 0.484 238 S N -0.020 115.614 115.700 -0.109 0.000 2.496 238 S HA 0.067 4.533 4.470 -0.007 0.000 0.224 238 S C 1.770 176.376 174.600 0.010 0.000 0.996 238 S CA 0.746 58.913 58.200 -0.055 0.000 0.927 238 S CB -0.217 62.986 63.200 0.005 0.000 0.774 238 S HN 0.710 nan 8.310 nan 0.000 0.524 239 K N -0.076 120.315 120.400 -0.015 0.000 2.350 239 K HA 0.341 4.656 4.320 -0.007 0.000 0.196 239 K C -0.205 176.440 176.600 0.075 0.000 1.084 239 K CA 0.058 56.393 56.287 0.079 0.000 0.967 239 K CB 0.296 32.832 32.500 0.061 0.000 0.950 239 K HN 0.303 nan 8.250 nan 0.000 0.512 240 I N 1.742 122.278 120.570 -0.058 0.000 2.353 240 I HA 0.255 4.421 4.170 -0.007 0.000 0.293 240 I C -0.601 175.309 176.117 -0.346 0.000 0.992 240 I CA -0.337 60.941 61.300 -0.036 0.000 1.268 240 I CB 0.263 38.284 38.000 0.035 0.000 1.387 240 I HN -0.100 nan 8.210 nan 0.000 0.478 241 F N 6.172 125.938 119.950 -0.306 0.000 2.507 241 F HA 0.476 4.999 4.527 -0.007 0.000 0.328 241 F C -0.033 175.570 175.800 -0.329 0.000 1.136 241 F CA -0.639 57.155 58.000 -0.344 0.000 0.930 241 F CB 1.648 40.272 39.000 -0.628 0.000 1.166 241 F HN 0.127 nan 8.300 nan 0.000 0.436 242 I N 6.000 126.423 120.570 -0.245 0.000 2.359 242 I HA 0.448 4.614 4.170 -0.007 0.000 0.284 242 I C -0.536 175.611 176.117 0.051 0.000 1.018 242 I CA -0.556 60.627 61.300 -0.197 0.000 1.173 242 I CB 0.810 38.496 38.000 -0.523 0.000 1.326 242 I HN 0.466 nan 8.210 nan 0.000 0.462 243 L N 4.229 125.522 121.223 0.116 0.000 2.333 243 L HA 0.814 5.149 4.340 -0.007 0.000 0.263 243 L C 1.000 177.976 176.870 0.177 0.000 1.014 243 L CA -0.655 54.293 54.840 0.180 0.000 0.820 243 L CB 2.065 44.269 42.059 0.242 0.000 1.352 243 L HN 0.592 nan 8.230 nan 0.000 0.421 244 G N -0.257 108.663 108.800 0.201 0.000 2.928 244 G HA2 0.137 4.092 3.960 -0.007 0.000 0.163 244 G HA3 0.137 4.092 3.960 -0.007 0.000 0.163 244 G C 0.996 176.052 174.900 0.260 0.000 1.573 244 G CA 0.464 45.685 45.100 0.203 0.000 1.084 244 G HN 0.685 nan 8.290 nan 0.000 0.569 245 S N -1.535 114.302 115.700 0.229 0.000 2.489 245 S HA 0.062 4.528 4.470 -0.007 0.000 0.228 245 S C 1.350 176.066 174.600 0.194 0.000 0.995 245 S CA 1.010 59.363 58.200 0.255 0.000 0.934 245 S CB -0.037 63.256 63.200 0.155 0.000 0.771 245 S HN 0.455 nan 8.310 nan 0.000 0.522 246 S N 0.997 116.781 115.700 0.140 0.000 2.543 246 S HA 0.464 4.930 4.470 -0.007 0.000 0.299 246 S C 0.039 174.687 174.600 0.079 0.000 1.125 246 S CA -0.933 57.276 58.200 0.014 0.000 1.098 246 S CB -0.245 62.977 63.200 0.037 0.000 1.063 246 S HN 0.606 nan 8.310 nan 0.000 0.493 247 Y N 2.540 122.887 120.300 0.079 0.000 2.423 247 Y HA 0.411 4.957 4.550 -0.007 0.000 0.257 247 Y C 1.615 177.544 175.900 0.049 0.000 1.087 247 Y CA -0.350 57.796 58.100 0.076 0.000 1.258 247 Y CB -0.546 37.964 38.460 0.083 0.000 1.237 247 Y HN 0.396 nan 8.280 nan 0.000 0.517 248 Q N 2.129 121.740 119.800 -0.315 0.000 2.062 248 Q HA -0.198 4.138 4.340 -0.007 0.000 0.209 248 Q C 1.904 177.893 176.000 -0.019 0.000 0.996 248 Q CA 2.753 58.479 55.803 -0.128 0.000 0.859 248 Q CB -0.238 28.386 28.738 -0.190 0.000 0.920 248 Q HN 0.491 nan 8.270 nan 0.000 0.415 249 K N 0.058 120.446 120.400 -0.021 0.000 2.074 249 K HA -0.191 4.124 4.320 -0.007 0.000 0.209 249 K C 2.047 178.659 176.600 0.020 0.000 1.048 249 K CA 1.245 57.536 56.287 0.006 0.000 0.926 249 K CB -0.054 32.455 32.500 0.016 0.000 0.713 249 K HN 0.187 nan 8.250 nan 0.000 0.444 250 E N 0.623 120.849 120.200 0.044 0.000 2.047 250 E HA -0.136 4.210 4.350 -0.007 0.000 0.191 250 E C 2.085 178.644 176.600 -0.067 0.000 0.987 250 E CA 0.853 57.278 56.400 0.041 0.000 0.799 250 E CB -0.106 29.673 29.700 0.132 0.000 0.752 250 E HN 0.101 nan 8.360 nan 0.000 0.449 251 L N 0.702 121.874 121.223 -0.085 0.000 1.994 251 L HA -0.130 4.206 4.340 -0.007 0.000 0.208 251 L C 2.459 179.252 176.870 -0.129 0.000 1.071 251 L CA 1.279 55.988 54.840 -0.218 0.000 0.745 251 L CB -0.896 41.118 42.059 -0.076 0.000 0.892 251 L HN 0.113 nan 8.230 nan 0.000 0.431 252 L N -0.770 120.431 121.223 -0.038 0.000 2.450 252 L HA -0.223 4.113 4.340 -0.007 0.000 0.224 252 L C 2.308 179.165 176.870 -0.021 0.000 1.149 252 L CA 0.912 55.744 54.840 -0.013 0.000 0.816 252 L CB -0.451 41.612 42.059 0.007 0.000 0.932 252 L HN 0.298 nan 8.230 nan 0.000 0.449 253 K N -0.412 119.966 120.400 -0.036 0.000 2.400 253 K HA -0.135 4.181 4.320 -0.007 0.000 0.194 253 K C 1.937 178.516 176.600 -0.035 0.000 1.033 253 K CA 0.523 56.798 56.287 -0.020 0.000 1.021 253 K CB 0.403 32.899 32.500 -0.006 0.000 0.808 253 K HN 0.123 nan 8.250 nan 0.000 0.505 254 Q N -0.074 119.675 119.800 -0.086 0.000 2.422 254 Q HA 0.266 4.602 4.340 -0.007 0.000 0.255 254 Q C -0.409 175.549 176.000 -0.069 0.000 0.864 254 Q CA 0.290 56.041 55.803 -0.086 0.000 0.968 254 Q CB 0.848 29.482 28.738 -0.174 0.000 1.130 254 Q HN 0.140 nan 8.270 nan 0.000 0.556 255 I N 1.616 122.138 120.570 -0.080 0.000 2.406 255 I HA 0.329 4.495 4.170 -0.007 0.000 0.290 255 I C -1.924 174.198 176.117 0.007 0.000 0.999 255 I CA -2.569 58.715 61.300 -0.028 0.000 1.124 255 I CB 1.839 39.821 38.000 -0.030 0.000 1.289 255 I HN 0.001 nan 8.210 nan 0.000 0.441 256 P HA -0.349 nan 4.420 nan 0.000 0.223 256 P C 0.672 177.994 177.300 0.036 0.000 0.816 256 P CA 2.937 66.056 63.100 0.031 0.000 1.074 256 P CB 0.305 32.027 31.700 0.036 0.000 0.700 257 A N -4.323 118.528 122.820 0.052 0.000 2.510 257 A HA -0.063 4.253 4.320 -0.007 0.000 0.189 257 A C 1.477 179.101 177.584 0.067 0.000 2.148 257 A CA 0.370 52.441 52.037 0.056 0.000 1.512 257 A CB -1.165 17.857 19.000 0.038 0.000 1.217 257 A HN 0.360 nan 8.150 nan 0.000 0.371 258 E N 1.287 121.521 120.200 0.057 0.000 2.481 258 E HA 0.045 4.391 4.350 -0.007 0.000 0.195 258 E C 0.898 177.546 176.600 0.080 0.000 1.047 258 E CA 1.019 57.454 56.400 0.057 0.000 0.867 258 E CB -0.404 29.318 29.700 0.037 0.000 0.858 258 E HN 0.783 nan 8.360 nan 0.000 0.513 259 N N 0.086 118.843 118.700 0.096 0.000 2.414 259 N HA 0.078 4.814 4.740 -0.007 0.000 0.177 259 N C -0.070 175.595 175.510 0.258 0.000 1.062 259 N CA -0.317 52.808 53.050 0.126 0.000 0.890 259 N CB 0.507 39.045 38.487 0.086 0.000 1.070 259 N HN 0.010 nan 8.380 nan 0.000 0.454 260 L N 2.577 123.935 121.223 0.225 0.000 2.290 260 L HA 0.385 4.721 4.340 -0.007 0.000 0.284 260 L C -2.493 174.514 176.870 0.228 0.000 1.078 260 L CA -1.942 53.066 54.840 0.280 0.000 0.815 260 L CB 0.680 42.869 42.059 0.218 0.000 1.162 260 L HN -0.183 nan 8.230 nan 0.000 0.435 261 P HA -0.062 nan 4.420 nan 0.000 0.265 261 P C 0.992 178.315 177.300 0.039 0.000 1.187 261 P CA 0.025 63.137 63.100 0.020 0.000 0.766 261 P CB 0.455 32.103 31.700 -0.086 0.000 0.820 262 V N 3.069 122.959 119.914 -0.041 0.000 2.380 262 V HA -0.333 3.783 4.120 -0.007 0.000 0.251 262 V C 1.785 177.823 176.094 -0.092 0.000 1.063 262 V CA 2.165 64.436 62.300 -0.048 0.000 1.055 262 V CB -1.652 30.129 31.823 -0.070 0.000 0.657 262 V HN 0.600 nan 8.190 nan 0.000 0.455 263 K N 0.049 120.317 120.400 -0.220 0.000 2.280 263 K HA -0.082 4.234 4.320 -0.007 0.000 0.202 263 K C 1.468 177.839 176.600 -0.382 0.000 1.047 263 K CA 1.857 57.921 56.287 -0.371 0.000 0.942 263 K CB -0.487 31.668 32.500 -0.575 0.000 0.739 263 K HN 0.516 nan 8.250 nan 0.000 0.457 264 F N 0.681 120.680 119.950 0.081 0.000 2.641 264 F HA 0.341 4.864 4.527 -0.006 0.000 0.302 264 F C 1.103 177.005 175.800 0.169 0.000 1.098 264 F CA -0.078 58.062 58.000 0.234 0.000 1.318 264 F CB 1.058 40.202 39.000 0.239 0.000 1.035 264 F HN 0.300 nan 8.300 nan 0.000 0.551 265 G N 0.105 108.999 108.800 0.158 0.000 2.131 265 G HA2 -0.057 3.899 3.960 -0.007 0.000 0.201 265 G HA3 -0.057 3.899 3.960 -0.007 0.000 0.201 265 G C 0.470 175.412 174.900 0.071 0.000 1.000 265 G CA -0.260 44.881 45.100 0.068 0.000 0.680 265 G HN 0.767 nan 8.290 nan 0.000 0.514 266 G N -1.050 107.805 108.800 0.091 0.000 3.107 266 G HA2 0.672 4.628 3.960 -0.007 0.000 0.232 266 G HA3 0.672 4.628 3.960 -0.007 0.000 0.232 266 G C 0.503 175.431 174.900 0.048 0.000 1.339 266 G CA 0.029 45.177 45.100 0.080 0.000 1.033 266 G HN 0.244 nan 8.290 nan 0.000 0.567 267 K N -0.555 119.878 120.400 0.054 0.000 2.402 267 K HA 0.245 4.561 4.320 -0.007 0.000 0.203 267 K C 0.764 177.391 176.600 0.045 0.000 1.077 267 K CA 0.001 56.309 56.287 0.036 0.000 1.051 267 K CB 1.107 33.625 32.500 0.032 0.000 0.907 267 K HN 0.243 nan 8.250 nan 0.000 0.554 268 S N 2.146 117.894 115.700 0.081 0.000 2.465 268 S HA 0.066 4.532 4.470 -0.007 0.000 0.280 268 S C -0.654 173.974 174.600 0.046 0.000 1.232 268 S CA -0.069 58.203 58.200 0.120 0.000 1.066 268 S CB 0.169 63.547 63.200 0.296 0.000 0.929 268 S HN 0.102 nan 8.310 nan 0.000 0.494 269 E N 2.983 123.200 120.200 0.030 0.000 2.210 269 E HA 0.417 4.763 4.350 -0.007 0.000 0.266 269 E C -0.757 175.836 176.600 -0.013 0.000 0.883 269 E CA -0.913 55.471 56.400 -0.026 0.000 0.761 269 E CB 1.855 31.533 29.700 -0.036 0.000 1.156 269 E HN 0.535 nan 8.360 nan 0.000 0.412 270 V N -0.091 119.787 119.914 -0.060 0.000 2.472 270 V HA 0.307 4.423 4.120 -0.007 0.000 0.290 270 V C 0.059 176.113 176.094 -0.066 0.000 1.037 270 V CA -1.074 61.202 62.300 -0.041 0.000 0.908 270 V CB 1.526 33.306 31.823 -0.071 0.000 0.985 270 V HN 0.570 nan 8.190 nan 0.000 0.454 271 D N 2.662 123.036 120.400 -0.042 0.000 2.472 271 D HA 0.007 4.643 4.640 -0.007 0.000 0.248 271 D C 0.986 177.244 176.300 -0.069 0.000 1.174 271 D CA 0.384 54.354 54.000 -0.049 0.000 0.883 271 D CB 1.440 42.221 40.800 -0.031 0.000 1.149 271 D HN 0.884 nan 8.370 nan 0.000 0.488 272 E N 1.796 121.947 120.200 -0.083 0.000 2.409 272 E HA -0.119 4.227 4.350 -0.007 0.000 0.198 272 E C 1.204 177.757 176.600 -0.078 0.000 1.024 272 E CA 0.782 57.121 56.400 -0.100 0.000 0.861 272 E CB -0.088 29.548 29.700 -0.107 0.000 0.788 272 E HN 0.344 nan 8.360 nan 0.000 0.521 273 S N -0.083 115.583 115.700 -0.058 0.000 2.710 273 S HA 0.032 4.498 4.470 -0.007 0.000 0.224 273 S C 0.602 175.180 174.600 -0.037 0.000 0.948 273 S CA -0.043 58.130 58.200 -0.045 0.000 0.949 273 S CB -0.355 62.823 63.200 -0.036 0.000 0.778 273 S HN 0.337 nan 8.310 nan 0.000 0.498 274 K N -0.430 119.946 120.400 -0.041 0.000 3.199 274 K HA 0.411 4.727 4.320 -0.007 0.000 0.181 274 K C 0.301 176.884 176.600 -0.029 0.000 1.067 274 K CA -0.418 55.853 56.287 -0.026 0.000 1.021 274 K CB -0.138 32.354 32.500 -0.013 0.000 0.688 274 K HN 0.432 nan 8.250 nan 0.000 0.415 275 G N 0.670 109.438 108.800 -0.052 0.000 2.694 275 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.247 275 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.247 275 G C 0.191 175.033 174.900 -0.096 0.000 0.989 275 G CA -0.413 44.648 45.100 -0.064 0.000 1.252 275 G HN 0.617 nan 8.290 nan 0.000 0.483 276 G N 0.283 108.984 108.800 -0.167 0.000 2.356 276 G HA2 0.595 4.551 3.960 -0.007 0.000 0.273 276 G HA3 0.595 4.551 3.960 -0.007 0.000 0.273 276 G C 1.261 175.960 174.900 -0.336 0.000 1.213 276 G CA 0.430 45.397 45.100 -0.221 0.000 0.955 276 G HN 1.659 nan 8.290 nan 0.000 0.454 277 L N 1.155 122.201 121.223 -0.296 0.000 3.461 277 L HA -0.389 3.947 4.340 -0.007 0.000 0.094 277 L C 2.249 178.847 176.870 -0.454 0.000 4.424 277 L CA 2.030 56.576 54.840 -0.489 0.000 0.523 277 L CB -1.391 40.227 42.059 -0.734 0.000 3.542 277 L HN 0.563 nan 8.230 nan 0.000 0.792 278 Y N 0.079 120.045 120.300 -0.556 0.000 2.151 278 Y HA -0.168 4.378 4.550 -0.007 0.000 0.284 278 Y C 2.348 178.208 175.900 -0.067 0.000 1.166 278 Y CA 2.008 59.931 58.100 -0.296 0.000 1.163 278 Y CB -0.482 37.878 38.460 -0.167 0.000 0.974 278 Y HN 0.327 nan 8.280 nan 0.000 0.511 279 L N 0.040 121.322 121.223 0.098 0.000 2.741 279 L HA 0.179 4.515 4.340 -0.007 0.000 0.237 279 L C 0.672 177.609 176.870 0.112 0.000 1.178 279 L CA -0.146 54.754 54.840 0.101 0.000 0.973 279 L CB -0.212 41.877 42.059 0.051 0.000 1.255 279 L HN 0.018 nan 8.230 nan 0.000 0.498 280 S N -2.088 113.686 115.700 0.124 0.000 2.681 280 S HA 0.514 4.979 4.470 -0.007 0.000 0.299 280 S C -0.429 174.359 174.600 0.314 0.000 1.113 280 S CA -0.595 57.709 58.200 0.174 0.000 1.013 280 S CB 2.556 65.833 63.200 0.128 0.000 1.076 280 S HN 0.107 nan 8.310 nan 0.000 0.534 281 D N 0.790 121.393 120.400 0.338 0.000 3.118 281 D HA 0.242 4.877 4.640 -0.007 0.000 0.286 281 D C -0.497 176.051 176.300 0.414 0.000 1.255 281 D CA -0.443 53.859 54.000 0.505 0.000 0.748 281 D CB 0.077 41.177 40.800 0.500 0.000 1.332 281 D HN 0.657 nan 8.370 nan 0.000 0.575 282 I N -1.008 119.699 120.570 0.230 0.000 2.392 282 I HA 0.987 5.152 4.170 -0.007 0.000 0.295 282 I C 0.369 176.150 176.117 -0.560 0.000 0.985 282 I CA -0.360 60.853 61.300 -0.145 0.000 1.221 282 I CB 1.028 38.977 38.000 -0.085 0.000 1.366 282 I HN 0.246 nan 8.210 nan 0.000 0.467 283 G N 5.059 113.226 108.800 -1.056 0.000 2.321 283 G HA2 0.317 4.273 3.960 -0.007 0.000 0.296 283 G HA3 0.317 4.273 3.960 -0.007 0.000 0.296 283 G C -2.868 171.399 174.900 -1.056 0.000 1.287 283 G CA -0.448 43.864 45.100 -1.312 0.000 0.846 283 G HN 0.296 nan 8.290 nan 0.000 0.508 284 P HA -0.073 nan 4.420 nan 0.000 0.218 284 P C 1.364 178.662 177.300 -0.003 0.000 1.146 284 P CA 1.980 64.987 63.100 -0.155 0.000 0.820 284 P CB -0.071 31.569 31.700 -0.100 0.000 0.778 285 W N -1.274 120.068 121.300 0.068 0.000 2.961 285 W HA 0.091 4.747 4.660 -0.007 0.000 0.240 285 W C 1.019 177.580 176.519 0.070 0.000 1.305 285 W CA 0.095 57.484 57.345 0.072 0.000 1.465 285 W CB -0.818 28.667 29.460 0.041 0.000 1.135 285 W HN -0.198 nan 8.180 nan 0.000 0.688 286 R N 0.621 121.018 120.500 -0.172 0.000 2.472 286 R HA 0.112 4.448 4.340 -0.007 0.000 0.279 286 R C -0.588 175.685 176.300 -0.044 0.000 0.953 286 R CA -0.051 56.004 56.100 -0.076 0.000 1.088 286 R CB -0.519 29.694 30.300 -0.144 0.000 1.197 286 R HN 0.115 nan 8.270 nan 0.000 0.536 287 D N 1.787 122.179 120.400 -0.013 0.000 2.317 287 D HA 0.211 4.847 4.640 -0.007 0.000 0.234 287 D C -1.725 174.568 176.300 -0.011 0.000 1.112 287 D CA -2.375 51.621 54.000 -0.007 0.000 0.840 287 D CB 2.094 42.931 40.800 0.062 0.000 1.078 287 D HN -0.183 nan 8.370 nan 0.000 0.486 288 P HA -0.181 nan 4.420 nan 0.000 0.218 288 P C 0.877 178.131 177.300 -0.077 0.000 1.146 288 P CA 1.520 64.601 63.100 -0.032 0.000 0.820 288 P CB 0.102 31.780 31.700 -0.036 0.000 0.778 289 K N -2.488 117.784 120.400 -0.212 0.000 2.487 289 K HA -0.019 4.296 4.320 -0.007 0.000 0.192 289 K C 0.291 176.652 176.600 -0.397 0.000 1.027 289 K CA 0.894 56.976 56.287 -0.343 0.000 1.054 289 K CB -0.227 31.984 32.500 -0.482 0.000 0.824 289 K HN 0.159 nan 8.250 nan 0.000 0.510 290 Y N 1.014 121.332 120.300 0.030 0.000 2.641 290 Y HA 0.410 4.956 4.550 -0.007 0.000 0.248 290 Y C 0.047 175.990 175.900 0.072 0.000 1.170 290 Y CA -1.292 56.833 58.100 0.042 0.000 1.201 290 Y CB 0.526 39.002 38.460 0.028 0.000 1.232 290 Y HN -0.083 nan 8.280 nan 0.000 0.537 291 I N 0.357 121.037 120.570 0.183 0.000 2.336 291 I HA 0.481 4.647 4.170 -0.007 0.000 0.292 291 I C 1.002 177.215 176.117 0.161 0.000 0.991 291 I CA -0.447 60.963 61.300 0.184 0.000 1.227 291 I CB 1.173 39.268 38.000 0.158 0.000 1.366 291 I HN 0.179 nan 8.210 nan 0.000 0.466 292 G N 6.177 115.091 108.800 0.189 0.000 2.695 292 G HA2 0.314 4.270 3.960 -0.007 0.000 0.213 292 G HA3 0.314 4.270 3.960 -0.007 0.000 0.213 292 G C -1.550 173.458 174.900 0.179 0.000 1.406 292 G CA -0.511 44.697 45.100 0.180 0.000 1.049 292 G HN 0.468 nan 8.290 nan 0.000 0.573 293 P HA -0.029 nan 4.420 nan 0.000 0.231 293 P C 0.539 177.926 177.300 0.145 0.000 1.158 293 P CA 1.008 64.201 63.100 0.155 0.000 0.763 293 P CB 0.144 31.938 31.700 0.155 0.000 0.805 294 E N -0.370 119.934 120.200 0.174 0.000 2.481 294 E HA 0.299 4.645 4.350 -0.007 0.000 0.195 294 E C 1.291 178.017 176.600 0.210 0.000 1.047 294 E CA 0.331 56.776 56.400 0.076 0.000 0.867 294 E CB -0.873 28.760 29.700 -0.112 0.000 0.858 294 E HN 0.219 nan 8.360 nan 0.000 0.513 295 G N 0.959 109.892 108.800 0.222 0.000 2.804 295 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.230 295 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.230 295 G C -0.652 174.425 174.900 0.296 0.000 1.386 295 G CA -0.158 45.076 45.100 0.223 0.000 0.875 295 G HN 0.370 nan 8.290 nan 0.000 0.557 296 E N 0.151 120.445 120.200 0.156 0.000 2.354 296 E HA 0.539 4.884 4.350 -0.007 0.000 0.269 296 E C 1.003 177.451 176.600 -0.254 0.000 1.036 296 E CA -0.050 56.383 56.400 0.054 0.000 0.876 296 E CB 0.640 30.365 29.700 0.042 0.000 1.009 296 E HN 1.178 nan 8.360 nan 0.000 0.416 297 A N 5.037 127.529 122.820 -0.547 0.000 2.406 297 A HA 0.320 4.636 4.320 -0.007 0.000 0.243 297 A C -2.181 175.124 177.584 -0.465 0.000 1.082 297 A CA -1.039 50.281 52.037 -1.196 0.000 0.786 297 A CB -0.122 18.405 19.000 -0.788 0.000 1.029 297 A HN 0.551 nan 8.150 nan 0.000 0.495 298 P HA 0.355 nan 4.420 nan 0.000 0.275 298 P C -0.235 177.183 177.300 0.198 0.000 1.266 298 P CA -0.271 62.832 63.100 0.005 0.000 0.793 298 P CB 0.573 32.355 31.700 0.137 0.000 1.074 299 E N 0.000 120.355 120.200 0.259 0.000 2.725 299 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 299 E CA 0.000 56.550 56.400 0.249 0.000 0.976 299 E CB 0.000 29.794 29.700 0.156 0.000 0.812 299 E HN 0.000 nan 8.360 nan 0.000 0.440