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 1exx_1_A DATA FIRST_RESID 182 DATA SEQUENCE LSPQLEELIT KVSKAHQETF PSLCQLGKYT TNSSADHRVQ LDLGLWDKFS DATA SEQUENCE ELATKCIIKI VEFAKRLPGF TGLSIADQIT LLKAACLDIL MLRICTRYTP DATA SEQUENCE EQDTMTFSDG LTLNRTQMHN AGFGPLTDLV FAFAGQLLPL EMDDTETGLL DATA SEQUENCE SAICLICGDR MDLEEPEKVD KLQEPLLEAL RLYARRRRPS QPYMFPRMLM DATA SEQUENCE KITDLRGIST KGAERAITLK MEIPGPMPPL IREMLE 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 182 L HA 0.000 nan 4.340 nan 0.000 0.249 182 L C 0.000 176.871 176.870 0.001 0.000 1.165 182 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 182 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 183 S N 1.967 117.669 115.700 0.003 0.000 2.596 183 S HA 0.697 5.167 4.470 -0.000 0.000 0.318 183 S C -2.061 172.545 174.600 0.009 0.000 1.097 183 S CA -1.280 56.923 58.200 0.005 0.000 1.080 183 S CB 1.516 64.718 63.200 0.004 0.000 0.991 183 S HN 0.475 nan 8.310 nan 0.000 0.471 184 P HA -0.102 nan 4.420 nan 0.000 0.216 184 P C 1.154 178.461 177.300 0.011 0.000 1.150 184 P CA 1.131 64.237 63.100 0.011 0.000 0.837 184 P CB 0.189 31.895 31.700 0.009 0.000 0.786 185 Q N -1.359 118.446 119.800 0.009 0.000 2.119 185 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 185 Q C 1.981 177.987 176.000 0.010 0.000 0.972 185 Q CA 0.885 56.693 55.803 0.008 0.000 0.847 185 Q CB -0.675 28.067 28.738 0.006 0.000 0.903 185 Q HN 0.129 nan 8.270 nan 0.000 0.433 186 L N 1.050 122.279 121.223 0.011 0.000 2.056 186 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 186 L C 2.000 178.882 176.870 0.021 0.000 1.078 186 L CA 1.768 56.616 54.840 0.013 0.000 0.749 186 L CB -0.404 41.661 42.059 0.011 0.000 0.901 186 L HN 0.157 nan 8.230 nan 0.000 0.433 187 E N -0.383 119.832 120.200 0.025 0.000 2.110 187 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 187 E C 2.018 178.636 176.600 0.029 0.000 0.988 187 E CA 0.868 57.290 56.400 0.036 0.000 0.804 187 E CB -0.123 29.598 29.700 0.035 0.000 0.745 187 E HN 0.555 nan 8.360 nan 0.000 0.458 188 E N 0.648 120.859 120.200 0.020 0.000 2.150 188 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 188 E C 2.218 178.824 176.600 0.010 0.000 0.985 188 E CA 0.287 56.697 56.400 0.015 0.000 0.814 188 E CB -0.212 29.496 29.700 0.012 0.000 0.752 188 E HN 0.139 nan 8.360 nan 0.000 0.466 189 L N 1.137 122.364 121.223 0.008 0.000 2.046 189 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 189 L C 2.150 179.016 176.870 -0.005 0.000 1.077 189 L CA 1.341 56.181 54.840 0.000 0.000 0.747 189 L CB -0.410 41.650 42.059 0.002 0.000 0.896 189 L HN 0.020 nan 8.230 nan 0.000 0.432 190 I N -0.566 120.002 120.570 -0.002 0.000 2.179 190 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 190 I C 2.508 178.604 176.117 -0.034 0.000 1.088 190 I CA 1.853 63.134 61.300 -0.031 0.000 1.357 190 I CB -0.755 37.240 38.000 -0.007 0.000 1.051 190 I HN 0.512 nan 8.210 nan 0.000 0.409 191 T N -1.046 113.507 114.554 -0.001 0.000 2.746 191 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 191 T C 1.827 176.535 174.700 0.014 0.000 1.039 191 T CA 1.166 63.271 62.100 0.010 0.000 1.142 191 T CB -0.344 68.538 68.868 0.024 0.000 0.866 191 T HN 0.296 nan 8.240 nan 0.000 0.444 192 K N 0.632 121.038 120.400 0.009 0.000 2.057 192 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 192 K C 2.400 179.012 176.600 0.019 0.000 1.050 192 K CA 1.196 57.490 56.287 0.011 0.000 0.935 192 K CB -0.405 32.094 32.500 -0.002 0.000 0.715 192 K HN 0.222 nan 8.250 nan 0.000 0.439 193 V N 0.733 120.655 119.914 0.013 0.000 2.379 193 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 193 V C 2.383 178.562 176.094 0.141 0.000 1.044 193 V CA 1.764 64.096 62.300 0.054 0.000 1.036 193 V CB -0.219 31.619 31.823 0.025 0.000 0.664 193 V HN 0.338 nan 8.190 nan 0.000 0.453 194 S N -0.292 115.442 115.700 0.057 0.000 2.359 194 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 194 S C 2.080 176.757 174.600 0.129 0.000 1.035 194 S CA 1.988 60.226 58.200 0.064 0.000 1.018 194 S CB -0.192 62.996 63.200 -0.020 0.000 0.876 194 S HN 0.623 nan 8.310 nan 0.000 0.448 195 K N 0.759 121.215 120.400 0.093 0.000 2.097 195 K HA 0.027 4.347 4.320 -0.000 0.000 0.206 195 K C 2.393 179.070 176.600 0.128 0.000 1.049 195 K CA 1.128 57.469 56.287 0.090 0.000 0.933 195 K CB -0.361 32.174 32.500 0.058 0.000 0.717 195 K HN 0.419 nan 8.250 nan 0.000 0.442 196 A N 0.957 123.878 122.820 0.167 0.000 1.902 196 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 196 A C 1.979 179.811 177.584 0.414 0.000 1.181 196 A CA 1.874 54.059 52.037 0.248 0.000 0.623 196 A CB -0.756 18.343 19.000 0.166 0.000 0.818 196 A HN 0.396 nan 8.150 nan 0.000 0.443 197 H N -0.155 119.111 119.070 0.328 0.000 2.293 197 H HA -0.133 4.423 4.556 -0.000 0.000 0.300 197 H C 2.169 177.534 175.328 0.062 0.000 1.082 197 H CA 2.344 58.414 56.048 0.037 0.000 1.308 197 H CB -0.242 29.491 29.762 -0.047 0.000 1.375 197 H HN 0.588 nan 8.280 nan 0.000 0.495 198 Q N 0.013 119.850 119.800 0.062 0.000 2.084 198 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 198 Q C 1.937 177.920 176.000 -0.027 0.000 0.978 198 Q CA 1.704 57.501 55.803 -0.010 0.000 0.844 198 Q CB 0.012 28.785 28.738 0.058 0.000 0.898 198 Q HN 0.662 nan 8.270 nan 0.000 0.426 199 E N -0.136 120.078 120.200 0.022 0.000 2.511 199 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 199 E C 0.934 177.545 176.600 0.019 0.000 1.066 199 E CA 1.120 57.532 56.400 0.020 0.000 0.871 199 E CB 0.282 30.006 29.700 0.041 0.000 0.863 199 E HN 0.400 nan 8.360 nan 0.000 0.520 200 T N -2.489 112.071 114.554 0.010 0.000 3.091 200 T HA 0.214 4.563 4.350 -0.000 0.000 0.277 200 T C -0.096 174.629 174.700 0.042 0.000 0.996 200 T CA -0.507 61.609 62.100 0.026 0.000 0.897 200 T CB -0.040 68.868 68.868 0.067 0.000 1.109 200 T HN 0.054 nan 8.240 nan 0.000 0.534 201 F N 2.106 121.889 119.950 -0.279 0.000 3.361 201 F HA 0.422 4.948 4.527 -0.000 0.000 0.390 201 F C -2.994 172.659 175.800 -0.246 0.000 1.251 201 F CA -1.975 55.836 58.000 -0.315 0.000 1.260 201 F CB 1.493 40.161 39.000 -0.554 0.000 1.847 201 F HN -0.098 nan 8.300 nan 0.000 0.673 202 P HA 0.067 nan 4.420 nan 0.000 0.267 202 P C -0.607 176.454 177.300 -0.398 0.000 1.200 202 P CA 0.111 63.021 63.100 -0.316 0.000 0.772 202 P CB 0.823 32.371 31.700 -0.253 0.000 0.855 203 S N 2.326 117.908 115.700 -0.197 0.000 2.592 203 S HA 0.095 4.565 4.470 -0.000 0.000 0.271 203 S C 1.162 175.678 174.600 -0.140 0.000 1.326 203 S CA -0.567 57.556 58.200 -0.129 0.000 1.024 203 S CB 0.209 63.385 63.200 -0.040 0.000 0.921 203 S HN 0.301 nan 8.310 nan 0.000 0.527 204 L N 2.834 123.991 121.223 -0.110 0.000 2.021 204 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 204 L C 2.758 179.585 176.870 -0.072 0.000 1.074 204 L CA 2.387 57.169 54.840 -0.097 0.000 0.760 204 L CB -1.386 40.633 42.059 -0.067 0.000 0.889 204 L HN 1.063 nan 8.230 nan 0.000 0.433 205 C N -1.704 117.565 119.300 -0.051 0.000 2.422 205 C HA -0.127 4.333 4.460 -0.000 0.000 0.279 205 C C 2.298 177.265 174.990 -0.038 0.000 1.305 205 C CA 0.537 59.533 59.018 -0.037 0.000 1.757 205 C CB -1.533 26.193 27.740 -0.022 0.000 1.962 205 C HN 0.624 nan 8.230 nan 0.000 0.499 206 Q N 0.514 120.284 119.800 -0.051 0.000 2.482 206 Q HA 0.330 4.670 4.340 -0.000 0.000 0.209 206 Q C 0.113 176.083 176.000 -0.049 0.000 0.961 206 Q CA 0.291 56.065 55.803 -0.047 0.000 0.945 206 Q CB -0.027 28.677 28.738 -0.056 0.000 1.012 206 Q HN 0.712 nan 8.270 nan 0.000 0.515 207 L N -0.234 120.956 121.223 -0.055 0.000 2.325 207 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 207 L C 0.531 177.395 176.870 -0.010 0.000 1.023 207 L CA -1.003 53.812 54.840 -0.042 0.000 0.811 207 L CB 1.462 43.480 42.059 -0.068 0.000 1.249 207 L HN -0.047 nan 8.230 nan 0.000 0.431 208 G N 2.598 111.409 108.800 0.018 0.000 2.519 208 G HA2 0.186 4.146 3.960 -0.000 0.000 0.306 208 G HA3 0.186 4.146 3.960 -0.000 0.000 0.306 208 G C -0.096 174.860 174.900 0.093 0.000 0.965 208 G CA -0.449 44.679 45.100 0.046 0.000 1.291 208 G HN 0.514 nan 8.290 nan 0.000 0.450 209 K N 1.313 121.750 120.400 0.062 0.000 2.382 209 K HA 0.282 4.602 4.320 -0.000 0.000 0.275 209 K C -0.497 176.192 176.600 0.148 0.000 1.009 209 K CA 0.158 56.477 56.287 0.053 0.000 0.970 209 K CB 0.823 33.327 32.500 0.007 0.000 0.934 209 K HN 0.711 nan 8.250 nan 0.000 0.479 210 Y N -1.902 118.415 120.300 0.029 0.000 2.615 210 Y HA 0.538 5.088 4.550 -0.000 0.000 0.341 210 Y C -0.557 175.370 175.900 0.046 0.000 1.089 210 Y CA -1.113 57.005 58.100 0.030 0.000 1.049 210 Y CB 1.292 39.766 38.460 0.024 0.000 1.296 210 Y HN 0.654 nan 8.280 nan 0.000 0.470 211 T N -1.350 113.298 114.554 0.156 0.000 2.858 211 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 211 T C -0.840 173.946 174.700 0.143 0.000 1.052 211 T CA -0.617 61.513 62.100 0.049 0.000 1.009 211 T CB 1.604 70.505 68.868 0.054 0.000 1.241 211 T HN 1.007 nan 8.240 nan 0.000 0.542 212 T N 0.124 114.729 114.554 0.086 0.000 2.903 212 T HA 0.458 4.808 4.350 -0.000 0.000 0.299 212 T C -0.227 174.516 174.700 0.072 0.000 1.093 212 T CA -0.696 61.465 62.100 0.101 0.000 1.002 212 T CB 1.126 70.052 68.868 0.097 0.000 1.127 212 T HN 0.794 nan 8.240 nan 0.000 0.488 213 N N 1.477 120.217 118.700 0.067 0.000 2.251 213 N HA 0.160 4.900 4.740 -0.000 0.000 0.217 213 N C -0.165 175.377 175.510 0.052 0.000 1.124 213 N CA -0.446 52.636 53.050 0.054 0.000 0.843 213 N CB 0.179 38.694 38.487 0.047 0.000 1.024 213 N HN 0.266 nan 8.380 nan 0.000 0.501 214 S N 0.601 116.335 115.700 0.057 0.000 2.516 214 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 214 S C 0.380 175.013 174.600 0.054 0.000 1.286 214 S CA -0.347 57.886 58.200 0.056 0.000 1.066 214 S CB 0.195 63.432 63.200 0.062 0.000 0.884 214 S HN 0.391 nan 8.310 nan 0.000 0.491 215 S N 1.453 117.183 115.700 0.051 0.000 3.486 215 S HA -0.271 4.199 4.470 -0.000 0.000 0.371 215 S C 1.192 175.816 174.600 0.041 0.000 1.001 215 S CA 0.509 58.737 58.200 0.046 0.000 1.164 215 S CB -1.368 61.858 63.200 0.043 0.000 0.911 215 S HN 0.963 nan 8.310 nan 0.000 0.472 216 A N 0.139 122.985 122.820 0.043 0.000 2.123 216 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 216 A C 1.606 179.208 177.584 0.030 0.000 1.152 216 A CA 0.937 52.996 52.037 0.037 0.000 0.728 216 A CB 0.085 19.108 19.000 0.038 0.000 0.814 216 A HN 0.603 nan 8.150 nan 0.000 0.464 217 D N -2.473 117.954 120.400 0.044 0.000 2.489 217 D HA 0.099 4.739 4.640 -0.000 0.000 0.231 217 D C 0.047 176.401 176.300 0.090 0.000 1.114 217 D CA 0.057 54.085 54.000 0.048 0.000 0.842 217 D CB 0.203 41.030 40.800 0.045 0.000 1.133 217 D HN 0.650 nan 8.370 nan 0.000 0.506 218 H N 0.804 119.861 119.070 -0.022 0.000 2.600 218 H HA 0.390 4.946 4.556 -0.000 0.000 0.357 218 H C -0.498 174.801 175.328 -0.049 0.000 1.106 218 H CA -0.632 55.393 56.048 -0.039 0.000 1.193 218 H CB 1.835 31.583 29.762 -0.023 0.000 1.594 218 H HN -0.302 nan 8.280 nan 0.000 0.526 219 R N 3.128 123.383 120.500 -0.407 0.000 2.401 219 R HA 0.214 4.554 4.340 -0.000 0.000 0.299 219 R C -0.083 175.761 176.300 -0.760 0.000 1.064 219 R CA -0.266 55.508 56.100 -0.544 0.000 1.000 219 R CB 1.016 30.901 30.300 -0.691 0.000 0.973 219 R HN 0.398 nan 8.270 nan 0.000 0.438 220 V N 0.049 119.769 119.914 -0.322 0.000 3.103 220 V HA 0.217 4.337 4.120 -0.000 0.000 0.318 220 V C 1.197 177.319 176.094 0.047 0.000 1.114 220 V CA -0.879 61.314 62.300 -0.178 0.000 1.020 220 V CB 1.881 33.640 31.823 -0.108 0.000 1.085 220 V HN 0.816 nan 8.190 nan 0.000 0.446 221 Q N 0.011 119.825 119.800 0.023 0.000 2.061 221 Q HA -0.038 4.302 4.340 -0.000 0.000 0.204 221 Q C -0.118 175.866 176.000 -0.026 0.000 0.984 221 Q CA 2.173 57.988 55.803 0.020 0.000 0.846 221 Q CB 0.111 28.847 28.738 -0.004 0.000 0.902 221 Q HN 0.704 nan 8.270 nan 0.000 0.421 222 L N 0.483 121.697 121.223 -0.015 0.000 2.666 222 L HA 0.285 4.625 4.340 -0.000 0.000 0.259 222 L C -2.149 174.736 176.870 0.023 0.000 0.919 222 L CA -0.493 54.335 54.840 -0.020 0.000 0.927 222 L CB 2.206 44.226 42.059 -0.065 0.000 1.423 222 L HN -0.029 nan 8.230 nan 0.000 0.426 223 D N 4.667 125.103 120.400 0.059 0.000 2.373 223 D HA 0.282 4.922 4.640 -0.000 0.000 0.227 223 D C 0.822 177.200 176.300 0.131 0.000 1.091 223 D CA -0.184 53.865 54.000 0.081 0.000 0.840 223 D CB 1.267 42.116 40.800 0.081 0.000 1.060 223 D HN 0.715 nan 8.370 nan 0.000 0.502 224 L N 3.109 124.406 121.223 0.124 0.000 2.217 224 L HA 0.037 4.377 4.340 -0.000 0.000 0.211 224 L C 2.444 179.431 176.870 0.196 0.000 1.107 224 L CA 0.956 55.912 54.840 0.194 0.000 0.783 224 L CB 0.005 42.151 42.059 0.146 0.000 0.919 224 L HN 0.509 nan 8.230 nan 0.000 0.442 225 G N 0.118 108.994 108.800 0.127 0.000 2.418 225 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 225 G C 1.606 176.565 174.900 0.098 0.000 1.158 225 G CA 0.504 45.661 45.100 0.095 0.000 0.771 225 G HN 0.234 nan 8.290 nan 0.000 0.545 226 L N -0.660 120.638 121.223 0.126 0.000 2.109 226 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 226 L C 2.643 179.628 176.870 0.192 0.000 1.086 226 L CA 0.857 55.773 54.840 0.127 0.000 0.760 226 L CB -0.382 41.751 42.059 0.123 0.000 0.910 226 L HN 0.527 nan 8.230 nan 0.000 0.437 227 W N 1.764 123.115 121.300 0.085 0.000 2.338 227 W HA -0.238 4.421 4.660 -0.000 0.000 0.304 227 W C 1.750 178.346 176.519 0.128 0.000 1.212 227 W CA 1.641 59.067 57.345 0.136 0.000 1.264 227 W CB -0.114 29.396 29.460 0.084 0.000 1.142 227 W HN 0.249 nan 8.180 nan 0.000 0.512 228 D N 0.807 121.139 120.400 -0.113 0.000 2.117 228 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 228 D C 1.909 178.039 176.300 -0.284 0.000 0.987 228 D CA 1.941 55.775 54.000 -0.277 0.000 0.829 228 D CB -0.380 40.384 40.800 -0.061 0.000 0.961 228 D HN 0.092 nan 8.370 nan 0.000 0.460 229 K N 0.273 120.581 120.400 -0.153 0.000 2.057 229 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 229 K C 1.956 178.398 176.600 -0.264 0.000 1.050 229 K CA 0.657 56.849 56.287 -0.157 0.000 0.935 229 K CB -0.756 31.698 32.500 -0.077 0.000 0.715 229 K HN 0.078 nan 8.250 nan 0.000 0.439 230 F N 1.274 120.999 119.950 -0.375 0.000 2.095 230 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 230 F C 2.071 177.605 175.800 -0.443 0.000 1.104 230 F CA 2.298 60.033 58.000 -0.442 0.000 1.232 230 F CB -0.857 38.021 39.000 -0.203 0.000 0.987 230 F HN 0.199 nan 8.300 nan 0.000 0.475 231 S N -0.703 114.456 115.700 -0.902 0.000 2.406 231 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 231 S C 2.020 176.229 174.600 -0.651 0.000 1.020 231 S CA 0.965 58.530 58.200 -1.058 0.000 0.965 231 S CB -0.825 61.478 63.200 -1.494 0.000 0.798 231 S HN 0.702 nan 8.310 nan 0.000 0.488 232 E N 1.296 121.196 120.200 -0.500 0.000 2.077 232 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 232 E C 1.969 178.402 176.600 -0.278 0.000 0.989 232 E CA 1.169 57.381 56.400 -0.313 0.000 0.800 232 E CB -0.258 29.306 29.700 -0.227 0.000 0.746 232 E HN 0.603 nan 8.360 nan 0.000 0.452 233 L N 0.321 121.342 121.223 -0.336 0.000 2.109 233 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 233 L C 2.673 179.408 176.870 -0.225 0.000 1.086 233 L CA 0.913 55.613 54.840 -0.234 0.000 0.760 233 L CB -0.415 41.492 42.059 -0.254 0.000 0.910 233 L HN 0.200 nan 8.230 nan 0.000 0.437 234 A N -0.357 122.196 122.820 -0.445 0.000 1.883 234 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 234 A C 2.382 179.845 177.584 -0.201 0.000 1.186 234 A CA 2.469 54.292 52.037 -0.357 0.000 0.624 234 A CB -0.997 17.631 19.000 -0.620 0.000 0.822 234 A HN 0.365 nan 8.150 nan 0.000 0.444 235 T N -0.064 114.358 114.554 -0.220 0.000 2.684 235 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 235 T C 1.930 176.581 174.700 -0.081 0.000 1.036 235 T CA 1.871 63.893 62.100 -0.131 0.000 1.148 235 T CB -0.237 68.551 68.868 -0.132 0.000 0.863 235 T HN 0.567 nan 8.240 nan 0.000 0.436 236 K N 0.078 120.431 120.400 -0.080 0.000 2.097 236 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 236 K C 2.611 179.209 176.600 -0.004 0.000 1.049 236 K CA 1.095 57.362 56.287 -0.034 0.000 0.933 236 K CB -0.434 32.050 32.500 -0.026 0.000 0.717 236 K HN 0.322 nan 8.250 nan 0.000 0.442 237 C N 0.868 120.169 119.300 0.003 0.000 2.446 237 C HA 0.036 4.496 4.460 -0.000 0.000 0.279 237 C C 2.376 177.371 174.990 0.009 0.000 1.366 237 C CA 0.118 59.161 59.018 0.042 0.000 1.763 237 C CB -0.783 27.009 27.740 0.087 0.000 1.929 237 C HN 0.369 nan 8.230 nan 0.000 0.509 238 I N 0.625 121.187 120.570 -0.014 0.000 2.226 238 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 238 I C 2.245 178.364 176.117 0.003 0.000 1.100 238 I CA 1.697 62.990 61.300 -0.011 0.000 1.374 238 I CB -0.325 37.663 38.000 -0.020 0.000 1.057 238 I HN 0.299 nan 8.210 nan 0.000 0.413 239 I N 0.432 121.004 120.570 0.003 0.000 2.226 239 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 239 I C 2.450 178.583 176.117 0.026 0.000 1.100 239 I CA 1.164 62.471 61.300 0.013 0.000 1.374 239 I CB -0.384 37.620 38.000 0.006 0.000 1.057 239 I HN 0.138 nan 8.210 nan 0.000 0.413 240 K N 0.719 121.137 120.400 0.030 0.000 2.097 240 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 240 K C 2.036 178.673 176.600 0.062 0.000 1.049 240 K CA 1.412 57.727 56.287 0.047 0.000 0.933 240 K CB -0.351 32.184 32.500 0.057 0.000 0.717 240 K HN 0.381 nan 8.250 nan 0.000 0.442 241 I N 0.630 121.222 120.570 0.037 0.000 2.315 241 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 241 I C 2.215 178.378 176.117 0.075 0.000 1.117 241 I CA 0.697 62.034 61.300 0.062 0.000 1.404 241 I CB -0.219 37.785 38.000 0.007 0.000 1.071 241 I HN -0.173 nan 8.210 nan 0.000 0.419 242 V N 0.759 120.693 119.914 0.032 0.000 2.343 242 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 242 V C 2.322 178.414 176.094 -0.003 0.000 1.051 242 V CA 1.906 64.210 62.300 0.007 0.000 1.036 242 V CB -0.690 31.152 31.823 0.033 0.000 0.654 242 V HN 0.441 nan 8.190 nan 0.000 0.451 243 E N -0.448 119.773 120.200 0.035 0.000 2.051 243 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 243 E C 2.025 178.652 176.600 0.043 0.000 0.991 243 E CA 1.733 58.157 56.400 0.040 0.000 0.799 243 E CB -0.297 29.435 29.700 0.053 0.000 0.748 243 E HN 0.669 nan 8.360 nan 0.000 0.449 244 F N 1.532 121.438 119.950 -0.073 0.000 2.095 244 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 244 F C 2.265 177.966 175.800 -0.166 0.000 1.104 244 F CA 1.534 59.484 58.000 -0.083 0.000 1.232 244 F CB -0.213 38.750 39.000 -0.062 0.000 0.987 244 F HN -0.031 nan 8.300 nan 0.000 0.475 245 A N 0.468 123.055 122.820 -0.389 0.000 1.908 245 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 245 A C 2.190 179.321 177.584 -0.756 0.000 1.181 245 A CA 2.016 53.538 52.037 -0.859 0.000 0.627 245 A CB -0.759 17.586 19.000 -1.092 0.000 0.818 245 A HN 0.515 nan 8.150 nan 0.000 0.445 246 K N -0.850 119.360 120.400 -0.316 0.000 2.365 246 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 246 K C 1.795 178.369 176.600 -0.043 0.000 1.045 246 K CA 0.645 56.923 56.287 -0.015 0.000 0.962 246 K CB -0.044 32.493 32.500 0.062 0.000 0.759 246 K HN 0.407 nan 8.250 nan 0.000 0.469 247 R N 0.539 120.952 120.500 -0.146 0.000 2.299 247 R HA 0.128 4.468 4.340 -0.000 0.000 0.197 247 R C 0.235 176.435 176.300 -0.167 0.000 0.971 247 R CA 0.067 56.096 56.100 -0.119 0.000 1.030 247 R CB 0.033 30.279 30.300 -0.090 0.000 0.932 247 R HN 0.065 nan 8.270 nan 0.000 0.477 248 L N 2.781 123.848 121.223 -0.260 0.000 2.360 248 L HA 0.221 4.560 4.340 -0.000 0.000 0.276 248 L C -2.107 174.733 176.870 -0.050 0.000 1.121 248 L CA -2.125 52.583 54.840 -0.220 0.000 0.845 248 L CB 0.440 42.299 42.059 -0.333 0.000 1.143 248 L HN -0.306 nan 8.230 nan 0.000 0.452 249 P HA -0.041 nan 4.420 nan 0.000 0.260 249 P C 0.850 178.168 177.300 0.031 0.000 1.172 249 P CA 1.027 64.128 63.100 0.002 0.000 0.760 249 P CB 0.627 32.324 31.700 -0.006 0.000 0.773 250 G N 2.752 111.574 108.800 0.037 0.000 2.225 250 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.254 250 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.254 250 G C 0.867 175.795 174.900 0.046 0.000 0.988 250 G CA 0.255 45.374 45.100 0.031 0.000 0.625 250 G HN 0.504 nan 8.290 nan 0.000 0.527 251 F N 2.779 122.698 119.950 -0.052 0.000 2.102 251 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 251 F C 2.850 178.628 175.800 -0.038 0.000 1.105 251 F CA 2.950 60.919 58.000 -0.052 0.000 1.239 251 F CB -0.413 38.540 39.000 -0.078 0.000 0.991 251 F HN 0.314 nan 8.300 nan 0.000 0.474 252 T N -2.481 112.104 114.554 0.053 0.000 3.163 252 T HA 0.089 4.439 4.350 -0.000 0.000 0.260 252 T C 1.988 176.634 174.700 -0.090 0.000 1.156 252 T CA 0.602 62.675 62.100 -0.046 0.000 1.072 252 T CB -0.851 68.046 68.868 0.047 0.000 0.937 252 T HN 0.319 nan 8.240 nan 0.000 0.528 253 G N 1.057 109.805 108.800 -0.087 0.000 2.712 253 G HA2 0.303 4.262 3.960 -0.000 0.000 0.212 253 G HA3 0.303 4.262 3.960 -0.000 0.000 0.212 253 G C 0.498 175.329 174.900 -0.116 0.000 1.142 253 G CA -0.330 44.724 45.100 -0.078 0.000 0.789 253 G HN 0.496 nan 8.290 nan 0.000 0.535 254 L N 1.617 122.721 121.223 -0.199 0.000 2.466 254 L HA 0.297 4.637 4.340 -0.000 0.000 0.257 254 L C 1.264 178.018 176.870 -0.193 0.000 1.189 254 L CA -0.685 54.026 54.840 -0.214 0.000 0.813 254 L CB 0.756 42.620 42.059 -0.326 0.000 1.118 254 L HN 0.156 nan 8.230 nan 0.000 0.471 255 S N 0.340 115.954 115.700 -0.144 0.000 2.569 255 S HA 0.077 4.547 4.470 -0.000 0.000 0.274 255 S C 1.057 175.578 174.600 -0.133 0.000 1.353 255 S CA -0.420 57.713 58.200 -0.110 0.000 1.023 255 S CB 0.458 63.612 63.200 -0.077 0.000 0.876 255 S HN 0.507 nan 8.310 nan 0.000 0.540 256 I N 1.689 122.204 120.570 -0.091 0.000 2.286 256 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 256 I C 2.793 178.871 176.117 -0.065 0.000 1.115 256 I CA 1.473 62.726 61.300 -0.078 0.000 1.392 256 I CB -0.872 37.103 38.000 -0.041 0.000 1.065 256 I HN 0.881 nan 8.210 nan 0.000 0.418 257 A N 0.486 123.274 122.820 -0.053 0.000 1.902 257 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 257 A C 1.954 179.511 177.584 -0.046 0.000 1.181 257 A CA 2.155 54.169 52.037 -0.037 0.000 0.623 257 A CB -0.582 18.400 19.000 -0.030 0.000 0.818 257 A HN 0.318 nan 8.150 nan 0.000 0.443 258 D N -0.513 119.841 120.400 -0.077 0.000 2.144 258 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 258 D C 2.252 178.483 176.300 -0.115 0.000 0.978 258 D CA 1.327 55.275 54.000 -0.086 0.000 0.833 258 D CB -0.382 40.353 40.800 -0.108 0.000 0.961 258 D HN 0.627 nan 8.370 nan 0.000 0.470 259 Q N 0.020 119.690 119.800 -0.217 0.000 2.061 259 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 259 Q C 2.401 178.450 176.000 0.082 0.000 0.984 259 Q CA 0.942 56.595 55.803 -0.251 0.000 0.846 259 Q CB -0.061 28.454 28.738 -0.373 0.000 0.902 259 Q HN 0.361 nan 8.270 nan 0.000 0.421 260 I N 0.187 120.780 120.570 0.038 0.000 2.252 260 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 260 I C 2.200 178.354 176.117 0.062 0.000 1.102 260 I CA 1.075 62.415 61.300 0.066 0.000 1.385 260 I CB -0.421 37.599 38.000 0.033 0.000 1.064 260 I HN 0.231 nan 8.210 nan 0.000 0.414 261 T N 1.575 116.151 114.554 0.035 0.000 2.684 261 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 261 T C 1.958 176.691 174.700 0.056 0.000 1.036 261 T CA 1.428 63.548 62.100 0.033 0.000 1.148 261 T CB -0.343 68.533 68.868 0.012 0.000 0.863 261 T HN 0.239 nan 8.240 nan 0.000 0.436 262 L N 0.158 121.432 121.223 0.086 0.000 2.046 262 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 262 L C 2.519 179.465 176.870 0.127 0.000 1.077 262 L CA 1.115 56.029 54.840 0.124 0.000 0.747 262 L CB -0.583 41.607 42.059 0.217 0.000 0.896 262 L HN 0.247 nan 8.230 nan 0.000 0.432 263 L N -0.333 120.985 121.223 0.159 0.000 2.017 263 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 263 L C 2.651 179.560 176.870 0.065 0.000 1.073 263 L CA 1.488 56.394 54.840 0.110 0.000 0.745 263 L CB -0.400 41.736 42.059 0.128 0.000 0.894 263 L HN 0.175 nan 8.230 nan 0.000 0.432 264 K N -0.359 120.076 120.400 0.058 0.000 2.147 264 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 264 K C 2.118 178.734 176.600 0.028 0.000 1.049 264 K CA 1.300 57.609 56.287 0.036 0.000 0.936 264 K CB -0.189 32.330 32.500 0.031 0.000 0.722 264 K HN 0.317 nan 8.250 nan 0.000 0.446 265 A N 0.616 123.456 122.820 0.032 0.000 1.970 265 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 265 A C 2.056 179.650 177.584 0.017 0.000 1.170 265 A CA 1.555 53.605 52.037 0.022 0.000 0.645 265 A CB -0.130 18.886 19.000 0.026 0.000 0.816 265 A HN 0.296 nan 8.150 nan 0.000 0.447 266 A N -2.364 120.471 122.820 0.025 0.000 2.288 266 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 266 A C 1.850 179.437 177.584 0.005 0.000 1.199 266 A CA 0.698 52.745 52.037 0.015 0.000 0.891 266 A CB -0.806 18.212 19.000 0.031 0.000 0.923 266 A HN 0.453 nan 8.150 nan 0.000 0.500 267 C N -0.914 118.392 119.300 0.009 0.000 2.429 267 C HA -0.101 4.359 4.460 -0.000 0.000 0.277 267 C C 2.450 177.431 174.990 -0.015 0.000 1.262 267 C CA 1.518 60.535 59.018 -0.001 0.000 1.733 267 C CB -1.053 26.692 27.740 0.007 0.000 2.010 267 C HN 0.649 nan 8.230 nan 0.000 0.483 268 L N 0.995 122.210 121.223 -0.013 0.000 2.093 268 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 268 L C 2.008 178.854 176.870 -0.040 0.000 1.085 268 L CA 1.998 56.826 54.840 -0.020 0.000 0.755 268 L CB -0.985 41.063 42.059 -0.019 0.000 0.904 268 L HN 0.303 nan 8.230 nan 0.000 0.435 269 D N -0.225 120.147 120.400 -0.046 0.000 2.123 269 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 269 D C 2.295 178.553 176.300 -0.071 0.000 0.992 269 D CA 1.926 55.885 54.000 -0.068 0.000 0.833 269 D CB -0.107 40.663 40.800 -0.051 0.000 0.954 269 D HN 0.425 nan 8.370 nan 0.000 0.455 270 I N 0.392 120.925 120.570 -0.062 0.000 2.353 270 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 270 I C 2.398 178.436 176.117 -0.131 0.000 1.119 270 I CA 0.379 61.621 61.300 -0.097 0.000 1.417 270 I CB -0.051 37.898 38.000 -0.085 0.000 1.078 270 I HN -0.052 nan 8.210 nan 0.000 0.421 271 L N -0.280 120.892 121.223 -0.085 0.000 2.046 271 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 271 L C 2.686 179.545 176.870 -0.018 0.000 1.077 271 L CA 1.158 55.965 54.840 -0.055 0.000 0.747 271 L CB -0.453 41.610 42.059 0.006 0.000 0.896 271 L HN 0.267 nan 8.230 nan 0.000 0.432 272 M N -0.842 118.743 119.600 -0.025 0.000 2.117 272 M HA -0.202 4.278 4.480 -0.000 0.000 0.262 272 M C 2.386 178.679 176.300 -0.011 0.000 1.065 272 M CA 1.624 56.911 55.300 -0.022 0.000 1.114 272 M CB -1.101 31.425 32.600 -0.123 0.000 1.361 272 M HN 0.248 nan 8.290 nan 0.000 0.408 273 L N 0.487 121.689 121.223 -0.034 0.000 2.017 273 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 273 L C 2.527 179.386 176.870 -0.018 0.000 1.073 273 L CA 1.891 56.750 54.840 0.031 0.000 0.745 273 L CB -0.635 41.415 42.059 -0.015 0.000 0.894 273 L HN 0.179 nan 8.230 nan 0.000 0.432 274 R N -0.866 119.536 120.500 -0.163 0.000 2.080 274 R HA -0.189 4.150 4.340 -0.000 0.000 0.236 274 R C 2.229 178.544 176.300 0.026 0.000 1.137 274 R CA 1.931 57.814 56.100 -0.362 0.000 0.943 274 R CB -0.669 29.127 30.300 -0.840 0.000 0.846 274 R HN 0.376 nan 8.270 nan 0.000 0.431 275 I N 0.374 120.982 120.570 0.063 0.000 2.394 275 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 275 I C 1.703 177.828 176.117 0.014 0.000 1.136 275 I CA 1.152 62.493 61.300 0.069 0.000 1.425 275 I CB -0.133 37.914 38.000 0.078 0.000 1.079 275 I HN 0.207 nan 8.210 nan 0.000 0.425 276 C N 0.346 119.673 119.300 0.045 0.000 2.437 276 C HA -0.067 4.393 4.460 -0.000 0.000 0.283 276 C C 2.595 177.623 174.990 0.063 0.000 1.424 276 C CA 1.264 60.301 59.018 0.031 0.000 1.782 276 C CB -1.933 25.913 27.740 0.177 0.000 1.833 276 C HN 0.684 nan 8.230 nan 0.000 0.532 277 T N -2.107 112.510 114.554 0.104 0.000 3.148 277 T HA 0.032 4.382 4.350 -0.000 0.000 0.253 277 T C 1.318 176.089 174.700 0.117 0.000 1.134 277 T CA 0.670 62.844 62.100 0.123 0.000 1.051 277 T CB -0.282 68.691 68.868 0.175 0.000 0.959 277 T HN 0.452 nan 8.240 nan 0.000 0.525 278 R N 0.425 120.975 120.500 0.083 0.000 2.552 278 R HA 0.224 4.564 4.340 -0.000 0.000 0.314 278 R C -0.781 175.505 176.300 -0.024 0.000 1.041 278 R CA -0.413 55.685 56.100 -0.002 0.000 1.076 278 R CB -0.140 30.122 30.300 -0.064 0.000 1.290 278 R HN 0.493 nan 8.270 nan 0.000 0.563 279 Y N 1.064 121.280 120.300 -0.140 0.000 2.316 279 Y HA 0.149 4.699 4.550 -0.000 0.000 0.331 279 Y C -0.290 175.551 175.900 -0.100 0.000 1.083 279 Y CA -0.155 57.840 58.100 -0.175 0.000 1.206 279 Y CB 1.180 39.514 38.460 -0.209 0.000 1.195 279 Y HN -0.178 nan 8.280 nan 0.000 0.497 280 T N 10.036 124.218 114.554 -0.619 0.000 2.947 280 T HA 0.197 4.547 4.350 -0.000 0.000 0.337 280 T C -1.893 172.339 174.700 -0.780 0.000 1.139 280 T CA -1.254 60.525 62.100 -0.536 0.000 0.992 280 T CB 1.116 69.834 68.868 -0.249 0.000 1.043 280 T HN 0.527 nan 8.240 nan 0.000 0.498 281 P HA -0.111 nan 4.420 nan 0.000 0.216 281 P C 1.054 178.224 177.300 -0.217 0.000 1.150 281 P CA 1.175 63.933 63.100 -0.571 0.000 0.837 281 P CB 0.502 32.048 31.700 -0.256 0.000 0.786 282 E N -0.260 119.835 120.200 -0.175 0.000 2.110 282 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 282 E C 2.062 178.626 176.600 -0.061 0.000 0.988 282 E CA 1.166 57.514 56.400 -0.086 0.000 0.804 282 E CB -0.492 29.163 29.700 -0.075 0.000 0.745 282 E HN 0.337 nan 8.360 nan 0.000 0.458 283 Q N -0.129 119.622 119.800 -0.082 0.000 2.319 283 Q HA 0.051 4.391 4.340 -0.000 0.000 0.209 283 Q C -0.172 175.841 176.000 0.022 0.000 0.884 283 Q CA 0.394 56.179 55.803 -0.030 0.000 0.938 283 Q CB 0.552 29.271 28.738 -0.033 0.000 1.098 283 Q HN 0.162 nan 8.270 nan 0.000 0.517 284 D N 1.618 122.035 120.400 0.030 0.000 2.699 284 D HA -0.126 4.514 4.640 -0.000 0.000 0.239 284 D C -0.807 175.715 176.300 0.369 0.000 1.136 284 D CA 1.260 55.414 54.000 0.257 0.000 0.668 284 D CB -0.796 40.127 40.800 0.205 0.000 1.060 284 D HN 0.398 nan 8.370 nan 0.000 0.429 285 T N -2.580 112.100 114.554 0.210 0.000 2.930 285 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 285 T C 0.371 175.148 174.700 0.129 0.000 1.052 285 T CA -1.111 61.113 62.100 0.205 0.000 1.017 285 T CB 1.795 70.701 68.868 0.063 0.000 1.137 285 T HN 0.113 nan 8.240 nan 0.000 0.511 286 M N 1.283 120.906 119.600 0.038 0.000 2.535 286 M HA 0.476 4.956 4.480 -0.000 0.000 0.314 286 M C -0.805 175.357 176.300 -0.229 0.000 1.153 286 M CA -0.663 54.546 55.300 -0.152 0.000 0.924 286 M CB 2.709 35.115 32.600 -0.323 0.000 1.710 286 M HN 0.694 nan 8.290 nan 0.000 0.451 287 T N 2.218 116.602 114.554 -0.284 0.000 2.807 287 T HA 0.619 4.969 4.350 -0.000 0.000 0.279 287 T C -0.699 173.792 174.700 -0.349 0.000 0.993 287 T CA -0.361 61.596 62.100 -0.238 0.000 0.970 287 T CB 0.667 69.452 68.868 -0.138 0.000 0.950 287 T HN 0.250 nan 8.240 nan 0.000 0.441 288 F N 0.620 120.551 119.950 -0.032 0.000 2.375 288 F HA 0.320 4.847 4.527 -0.000 0.000 0.317 288 F C 1.990 177.751 175.800 -0.065 0.000 1.124 288 F CA -0.671 57.327 58.000 -0.003 0.000 1.050 288 F CB 0.623 39.640 39.000 0.028 0.000 1.314 288 F HN 0.450 nan 8.300 nan 0.000 0.511 289 S N -0.281 115.504 115.700 0.141 0.000 2.555 289 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 289 S C 1.042 175.654 174.600 0.021 0.000 0.978 289 S CA 0.881 59.066 58.200 -0.024 0.000 0.934 289 S CB -0.496 62.694 63.200 -0.016 0.000 0.766 289 S HN 0.665 nan 8.310 nan 0.000 0.533 290 D N -0.160 120.300 120.400 0.100 0.000 2.340 290 D HA 0.222 4.862 4.640 -0.000 0.000 0.217 290 D C 1.212 177.643 176.300 0.219 0.000 1.081 290 D CA 0.607 54.690 54.000 0.138 0.000 0.842 290 D CB -0.305 40.600 40.800 0.174 0.000 0.934 290 D HN 0.315 nan 8.370 nan 0.000 0.511 291 G N 0.510 109.379 108.800 0.117 0.000 2.175 291 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.244 291 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.244 291 G C 0.048 174.849 174.900 -0.165 0.000 0.982 291 G CA 0.097 45.235 45.100 0.063 0.000 0.641 291 G HN 0.478 nan 8.290 nan 0.000 0.527 292 L N 2.601 123.658 121.223 -0.278 0.000 2.559 292 L HA 0.551 4.891 4.340 -0.000 0.000 0.274 292 L C 0.211 177.002 176.870 -0.132 0.000 1.205 292 L CA 1.053 55.519 54.840 -0.623 0.000 0.907 292 L CB 0.583 42.463 42.059 -0.299 0.000 1.153 292 L HN 0.135 nan 8.230 nan 0.000 0.490 293 T N 7.125 121.559 114.554 -0.200 0.000 2.809 293 T HA 0.515 4.865 4.350 -0.000 0.000 0.296 293 T C -0.281 174.434 174.700 0.026 0.000 1.015 293 T CA -0.371 61.706 62.100 -0.039 0.000 0.954 293 T CB 0.497 69.327 68.868 -0.064 0.000 0.950 293 T HN 0.434 nan 8.240 nan 0.000 0.450 294 L N 4.095 125.391 121.223 0.121 0.000 2.329 294 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 294 L C 0.582 177.534 176.870 0.137 0.000 1.014 294 L CA -1.249 53.677 54.840 0.142 0.000 0.814 294 L CB 1.439 43.638 42.059 0.233 0.000 1.257 294 L HN 0.628 nan 8.230 nan 0.000 0.424 295 N N 1.863 120.622 118.700 0.100 0.000 2.364 295 N HA 0.124 4.864 4.740 -0.000 0.000 0.264 295 N C 0.730 176.286 175.510 0.077 0.000 1.263 295 N CA -0.465 52.644 53.050 0.098 0.000 0.959 295 N CB 0.525 39.040 38.487 0.046 0.000 1.204 295 N HN 0.510 nan 8.380 nan 0.000 0.550 296 R N -1.075 119.397 120.500 -0.046 0.000 2.081 296 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 296 R C 1.202 177.368 176.300 -0.223 0.000 1.131 296 R CA 1.870 57.732 56.100 -0.398 0.000 0.960 296 R CB -0.644 29.210 30.300 -0.744 0.000 0.856 296 R HN 0.742 nan 8.270 nan 0.000 0.436 297 T N 0.889 115.369 114.554 -0.123 0.000 2.788 297 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 297 T C 1.704 176.416 174.700 0.019 0.000 1.044 297 T CA 1.388 63.447 62.100 -0.068 0.000 1.139 297 T CB -0.071 68.760 68.868 -0.062 0.000 0.867 297 T HN 0.425 nan 8.240 nan 0.000 0.454 298 Q N 0.011 119.827 119.800 0.027 0.000 2.119 298 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 298 Q C 2.398 178.440 176.000 0.070 0.000 0.972 298 Q CA 0.947 56.788 55.803 0.062 0.000 0.847 298 Q CB -0.167 28.614 28.738 0.071 0.000 0.903 298 Q HN 0.405 nan 8.270 nan 0.000 0.433 299 M N -0.054 119.568 119.600 0.037 0.000 2.108 299 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 299 M C 2.174 178.465 176.300 -0.016 0.000 1.066 299 M CA 1.584 56.841 55.300 -0.072 0.000 1.107 299 M CB -1.300 31.182 32.600 -0.197 0.000 1.356 299 M HN 0.369 nan 8.290 nan 0.000 0.406 300 H N 0.920 119.953 119.070 -0.060 0.000 2.319 300 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 300 H C 1.397 176.745 175.328 0.033 0.000 1.097 300 H CA 1.955 58.006 56.048 0.005 0.000 1.285 300 H CB -0.028 29.698 29.762 -0.060 0.000 1.368 300 H HN 0.322 nan 8.280 nan 0.000 0.495 301 N N 0.606 119.398 118.700 0.153 0.000 2.396 301 N HA -0.034 4.706 4.740 -0.000 0.000 0.180 301 N C 1.775 177.327 175.510 0.070 0.000 1.028 301 N CA 0.905 54.019 53.050 0.108 0.000 0.893 301 N CB -0.341 38.215 38.487 0.116 0.000 0.967 301 N HN 0.423 nan 8.380 nan 0.000 0.440 302 A N -0.425 122.451 122.820 0.093 0.000 2.167 302 A HA 0.363 4.683 4.320 -0.000 0.000 0.214 302 A C 1.584 179.286 177.584 0.196 0.000 1.151 302 A CA 1.275 53.406 52.037 0.157 0.000 0.735 302 A CB -0.115 18.948 19.000 0.104 0.000 0.802 302 A HN 0.339 nan 8.150 nan 0.000 0.467 303 G N -2.776 106.058 108.800 0.056 0.000 2.485 303 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.181 303 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.181 303 G C 0.614 175.450 174.900 -0.106 0.000 0.999 303 G CA 0.232 45.304 45.100 -0.046 0.000 0.721 303 G HN 0.217 nan 8.290 nan 0.000 0.486 304 F N 1.804 121.612 119.950 -0.237 0.000 2.171 304 F HA 0.280 4.807 4.527 -0.000 0.000 0.300 304 F C 2.485 178.160 175.800 -0.208 0.000 1.090 304 F CA 2.441 60.339 58.000 -0.170 0.000 1.293 304 F CB -0.538 38.412 39.000 -0.083 0.000 1.013 304 F HN 0.765 nan 8.300 nan 0.000 0.486 305 G N 0.784 109.417 108.800 -0.277 0.000 2.596 305 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.295 305 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.295 305 G C -1.755 173.127 174.900 -0.029 0.000 1.240 305 G CA 0.161 44.998 45.100 -0.438 0.000 0.985 305 G HN 0.186 nan 8.290 nan 0.000 0.555 306 P HA 0.180 nan 4.420 nan 0.000 0.253 306 P C 1.396 178.748 177.300 0.088 0.000 1.281 306 P CA 0.543 63.699 63.100 0.095 0.000 0.792 306 P CB 0.092 31.825 31.700 0.054 0.000 1.193 307 L N -0.721 120.562 121.223 0.099 0.000 2.554 307 L HA 0.152 4.492 4.340 -0.000 0.000 0.225 307 L C 1.900 178.907 176.870 0.227 0.000 1.104 307 L CA 1.358 56.275 54.840 0.128 0.000 0.866 307 L CB -1.171 40.940 42.059 0.086 0.000 1.047 307 L HN -0.171 nan 8.230 nan 0.000 0.468 308 T N -0.247 114.455 114.554 0.246 0.000 2.635 308 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 308 T C 1.339 176.151 174.700 0.187 0.000 1.040 308 T CA 2.007 64.249 62.100 0.236 0.000 1.156 308 T CB -0.271 68.679 68.868 0.137 0.000 0.863 308 T HN 0.387 nan 8.240 nan 0.000 0.430 309 D N 0.805 121.261 120.400 0.094 0.000 2.224 309 D HA 0.055 4.695 4.640 -0.000 0.000 0.205 309 D C 2.184 178.560 176.300 0.126 0.000 0.965 309 D CA 0.468 54.505 54.000 0.062 0.000 0.852 309 D CB -0.166 40.642 40.800 0.012 0.000 0.947 309 D HN 0.314 nan 8.370 nan 0.000 0.494 310 L N 0.566 121.867 121.223 0.130 0.000 2.056 310 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 310 L C 2.556 179.527 176.870 0.168 0.000 1.078 310 L CA 0.623 55.539 54.840 0.127 0.000 0.749 310 L CB -0.247 41.870 42.059 0.097 0.000 0.901 310 L HN -0.076 nan 8.230 nan 0.000 0.433 311 V N -0.555 119.485 119.914 0.210 0.000 2.295 311 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 311 V C 2.254 178.430 176.094 0.137 0.000 1.049 311 V CA 1.896 64.321 62.300 0.208 0.000 1.024 311 V CB -0.592 31.413 31.823 0.303 0.000 0.648 311 V HN 0.216 nan 8.190 nan 0.000 0.447 312 F N 0.664 120.568 119.950 -0.077 0.000 2.216 312 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 312 F C 2.362 178.020 175.800 -0.237 0.000 1.085 312 F CA 1.256 59.102 58.000 -0.257 0.000 1.326 312 F CB -0.844 38.026 39.000 -0.216 0.000 1.027 312 F HN 0.092 nan 8.300 nan 0.000 0.497 313 A N -0.624 122.252 122.820 0.093 0.000 1.930 313 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 313 A C 2.093 179.690 177.584 0.022 0.000 1.175 313 A CA 1.155 53.217 52.037 0.042 0.000 0.627 313 A CB -1.365 17.677 19.000 0.070 0.000 0.815 313 A HN 0.391 nan 8.150 nan 0.000 0.443 314 F N 1.240 121.159 119.950 -0.051 0.000 2.126 314 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 314 F C 2.464 178.203 175.800 -0.102 0.000 1.096 314 F CA 1.395 59.361 58.000 -0.057 0.000 1.255 314 F CB -0.368 38.610 39.000 -0.037 0.000 0.997 314 F HN 0.249 nan 8.300 nan 0.000 0.479 315 A N 0.402 123.135 122.820 -0.144 0.000 1.902 315 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 315 A C 2.514 179.928 177.584 -0.284 0.000 1.181 315 A CA 1.687 53.539 52.037 -0.309 0.000 0.623 315 A CB -1.846 16.798 19.000 -0.593 0.000 0.818 315 A HN 0.535 nan 8.150 nan 0.000 0.443 316 G N -1.171 107.461 108.800 -0.279 0.000 2.491 316 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 316 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 316 G C 1.448 176.303 174.900 -0.076 0.000 1.180 316 G CA 1.101 46.159 45.100 -0.069 0.000 0.774 316 G HN 0.443 nan 8.290 nan 0.000 0.562 317 Q N -0.394 119.312 119.800 -0.156 0.000 2.472 317 Q HA 0.157 4.497 4.340 -0.000 0.000 0.208 317 Q C 2.305 178.162 176.000 -0.237 0.000 0.958 317 Q CA 0.152 55.858 55.803 -0.161 0.000 0.932 317 Q CB 0.085 28.738 28.738 -0.143 0.000 1.007 317 Q HN 0.463 nan 8.270 nan 0.000 0.508 318 L N -0.382 120.642 121.223 -0.332 0.000 2.179 318 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 318 L C 1.818 178.616 176.870 -0.119 0.000 1.096 318 L CA 1.093 55.761 54.840 -0.286 0.000 0.779 318 L CB -0.358 41.473 42.059 -0.380 0.000 0.922 318 L HN 0.136 nan 8.230 nan 0.000 0.443 319 L N -0.018 121.169 121.223 -0.061 0.000 2.012 319 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 319 L C -0.122 176.742 176.870 -0.011 0.000 1.073 319 L CA 1.394 56.231 54.840 -0.005 0.000 0.748 319 L CB -1.994 40.089 42.059 0.040 0.000 0.891 319 L HN 0.240 nan 8.230 nan 0.000 0.431 320 P HA -0.196 nan 4.420 nan 0.000 0.217 320 P C 1.634 178.931 177.300 -0.006 0.000 1.148 320 P CA 1.177 64.272 63.100 -0.010 0.000 0.828 320 P CB 0.014 31.706 31.700 -0.014 0.000 0.783 321 L N -0.515 120.699 121.223 -0.015 0.000 2.275 321 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 321 L C 0.869 177.748 176.870 0.015 0.000 1.119 321 L CA 1.196 56.037 54.840 0.001 0.000 0.790 321 L CB -1.512 40.541 42.059 -0.010 0.000 0.919 321 L HN 0.111 nan 8.230 nan 0.000 0.443 322 E N -0.710 119.496 120.200 0.011 0.000 2.269 322 E HA -0.277 4.073 4.350 -0.000 0.000 0.223 322 E C 0.205 176.827 176.600 0.037 0.000 1.244 322 E CA 0.087 56.500 56.400 0.021 0.000 0.713 322 E CB -1.597 28.115 29.700 0.019 0.000 1.178 322 E HN 0.463 nan 8.360 nan 0.000 0.370 323 M N 1.409 121.030 119.600 0.036 0.000 2.248 323 M HA 0.020 4.500 4.480 -0.000 0.000 0.337 323 M C 0.861 177.199 176.300 0.064 0.000 1.121 323 M CA 0.392 55.725 55.300 0.054 0.000 1.155 323 M CB 0.290 32.910 32.600 0.033 0.000 1.514 323 M HN 0.110 nan 8.290 nan 0.000 0.452 324 D N 0.745 121.202 120.400 0.094 0.000 2.478 324 D HA 0.166 4.806 4.640 -0.000 0.000 0.263 324 D C 0.028 176.364 176.300 0.059 0.000 1.153 324 D CA -0.562 53.494 54.000 0.094 0.000 1.038 324 D CB 0.416 41.300 40.800 0.139 0.000 1.120 324 D HN 0.433 nan 8.370 nan 0.000 0.564 325 D N -0.604 119.842 120.400 0.077 0.000 2.178 325 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 325 D C 1.738 178.019 176.300 -0.032 0.000 0.980 325 D CA 1.373 55.426 54.000 0.089 0.000 0.842 325 D CB -0.456 40.462 40.800 0.197 0.000 0.948 325 D HN 0.466 nan 8.370 nan 0.000 0.472 326 T N 0.949 115.458 114.554 -0.074 0.000 2.746 326 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 326 T C 1.810 176.347 174.700 -0.272 0.000 1.039 326 T CA 1.190 63.138 62.100 -0.252 0.000 1.142 326 T CB -0.138 68.370 68.868 -0.600 0.000 0.866 326 T HN 0.291 nan 8.240 nan 0.000 0.444 327 E N 0.435 120.539 120.200 -0.160 0.000 2.072 327 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 327 E C 2.458 178.993 176.600 -0.109 0.000 0.985 327 E CA 1.327 57.691 56.400 -0.060 0.000 0.801 327 E CB -0.186 29.562 29.700 0.081 0.000 0.750 327 E HN 0.355 nan 8.360 nan 0.000 0.452 328 T N 0.141 114.585 114.554 -0.182 0.000 2.788 328 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 328 T C 1.872 176.268 174.700 -0.507 0.000 1.044 328 T CA 1.172 63.090 62.100 -0.303 0.000 1.139 328 T CB -0.500 68.177 68.868 -0.319 0.000 0.867 328 T HN 0.374 nan 8.240 nan 0.000 0.454 329 G N 1.288 109.703 108.800 -0.641 0.000 2.404 329 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 329 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 329 G C 1.492 176.372 174.900 -0.033 0.000 1.174 329 G CA 0.415 45.265 45.100 -0.417 0.000 0.780 329 G HN 0.428 nan 8.290 nan 0.000 0.537 330 L N -0.356 120.835 121.223 -0.052 0.000 2.046 330 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 330 L C 2.693 179.585 176.870 0.036 0.000 1.077 330 L CA 0.459 55.309 54.840 0.016 0.000 0.747 330 L CB -0.368 41.686 42.059 -0.009 0.000 0.896 330 L HN 0.207 nan 8.230 nan 0.000 0.432 331 L N -0.809 120.412 121.223 -0.003 0.000 2.046 331 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 331 L C 2.594 179.471 176.870 0.012 0.000 1.077 331 L CA 1.719 56.565 54.840 0.010 0.000 0.747 331 L CB -0.426 41.628 42.059 -0.009 0.000 0.896 331 L HN 0.109 nan 8.230 nan 0.000 0.432 332 S N -0.313 115.378 115.700 -0.015 0.000 2.368 332 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 332 S C 2.108 176.804 174.600 0.160 0.000 1.030 332 S CA 1.105 59.317 58.200 0.020 0.000 0.999 332 S CB -0.628 62.504 63.200 -0.114 0.000 0.844 332 S HN 0.660 nan 8.310 nan 0.000 0.459 333 A N 1.284 124.248 122.820 0.239 0.000 1.940 333 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 333 A C 2.062 179.692 177.584 0.076 0.000 1.176 333 A CA 1.259 53.384 52.037 0.147 0.000 0.631 333 A CB -0.696 18.354 19.000 0.083 0.000 0.814 333 A HN 0.494 nan 8.150 nan 0.000 0.446 334 I N -1.138 119.475 120.570 0.070 0.000 2.315 334 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 334 I C 2.642 178.787 176.117 0.046 0.000 1.117 334 I CA 1.018 62.352 61.300 0.057 0.000 1.404 334 I CB -0.364 37.671 38.000 0.059 0.000 1.071 334 I HN 0.554 nan 8.210 nan 0.000 0.419 335 C N 0.692 120.017 119.300 0.042 0.000 2.432 335 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 335 C C 2.767 177.782 174.990 0.042 0.000 1.249 335 C CA 1.103 60.139 59.018 0.031 0.000 1.725 335 C CB -0.839 26.912 27.740 0.018 0.000 2.028 335 C HN 0.523 nan 8.230 nan 0.000 0.477 336 L N 1.137 122.395 121.223 0.057 0.000 2.027 336 L HA 0.254 4.593 4.340 -0.000 0.000 0.206 336 L C 1.029 177.953 176.870 0.090 0.000 1.074 336 L CA 1.814 56.693 54.840 0.065 0.000 0.745 336 L CB -0.553 41.532 42.059 0.042 0.000 0.898 336 L HN 0.319 nan 8.230 nan 0.000 0.433 337 I N 1.622 122.243 120.570 0.085 0.000 2.224 337 I HA 0.125 4.295 4.170 -0.000 0.000 0.293 337 I C -0.715 175.443 176.117 0.068 0.000 1.155 337 I CA -0.526 60.836 61.300 0.102 0.000 1.297 337 I CB -0.589 37.472 38.000 0.102 0.000 1.487 337 I HN 0.301 nan 8.210 nan 0.000 0.564 338 C N 1.041 120.378 119.300 0.061 0.000 2.481 338 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 338 C C 1.232 176.241 174.990 0.032 0.000 1.170 338 C CA -0.731 58.311 59.018 0.040 0.000 1.361 338 C CB 0.717 28.476 27.740 0.032 0.000 1.977 338 C HN 0.790 nan 8.230 nan 0.000 0.459 339 G N 1.433 110.248 108.800 0.024 0.000 2.920 339 G HA2 0.008 3.968 3.960 -0.000 0.000 0.208 339 G HA3 0.008 3.968 3.960 -0.000 0.000 0.208 339 G C 0.986 175.893 174.900 0.012 0.000 1.159 339 G CA 0.956 46.065 45.100 0.016 0.000 0.784 339 G HN 0.962 nan 8.290 nan 0.000 0.535 340 D N 0.446 120.853 120.400 0.012 0.000 2.355 340 D HA -0.048 4.592 4.640 -0.000 0.000 0.218 340 D C 0.761 177.066 176.300 0.008 0.000 1.004 340 D CA -0.196 53.809 54.000 0.008 0.000 0.880 340 D CB -0.040 40.764 40.800 0.006 0.000 0.911 340 D HN -0.042 nan 8.370 nan 0.000 0.528 341 R N 1.246 121.753 120.500 0.012 0.000 2.570 341 R HA 0.141 4.481 4.340 -0.000 0.000 0.277 341 R C 0.943 177.248 176.300 0.007 0.000 1.039 341 R CA -0.223 55.884 56.100 0.011 0.000 1.065 341 R CB -0.061 30.251 30.300 0.019 0.000 0.964 341 R HN 0.416 nan 8.270 nan 0.000 0.428 342 M N 1.972 121.574 119.600 0.005 0.000 2.226 342 M HA 0.050 4.529 4.480 -0.000 0.000 0.324 342 M C -0.480 175.821 176.300 0.002 0.000 1.112 342 M CA 0.681 55.982 55.300 0.002 0.000 1.176 342 M CB 0.652 33.252 32.600 0.001 0.000 1.430 342 M HN 0.603 nan 8.290 nan 0.000 0.462 343 D N 0.192 120.591 120.400 -0.001 0.000 3.070 343 D HA -0.142 4.498 4.640 -0.000 0.000 0.210 343 D C -0.588 175.708 176.300 -0.005 0.000 1.103 343 D CA 0.712 54.711 54.000 -0.003 0.000 0.980 343 D CB -1.647 39.152 40.800 -0.001 0.000 1.100 343 D HN 0.639 nan 8.370 nan 0.000 0.423 344 L N 0.935 122.154 121.223 -0.005 0.000 2.426 344 L HA 0.076 4.416 4.340 -0.000 0.000 0.271 344 L C 2.005 178.867 176.870 -0.015 0.000 1.169 344 L CA 0.243 55.077 54.840 -0.011 0.000 0.836 344 L CB 0.518 42.572 42.059 -0.008 0.000 1.112 344 L HN -0.064 nan 8.230 nan 0.000 0.465 345 E N 1.297 121.483 120.200 -0.022 0.000 2.076 345 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 345 E C -0.012 176.574 176.600 -0.022 0.000 0.979 345 E CA 0.945 57.332 56.400 -0.023 0.000 0.807 345 E CB 0.253 29.936 29.700 -0.029 0.000 0.761 345 E HN 0.573 nan 8.360 nan 0.000 0.454 346 E N 0.671 120.854 120.200 -0.028 0.000 3.406 346 E HA 0.081 4.431 4.350 -0.000 0.000 0.210 346 E C -2.046 174.542 176.600 -0.020 0.000 1.167 346 E CA -1.326 55.058 56.400 -0.026 0.000 1.132 346 E CB 1.139 30.818 29.700 -0.035 0.000 1.309 346 E HN 0.102 nan 8.360 nan 0.000 0.424 347 P HA -0.185 nan 4.420 nan 0.000 0.218 347 P C 0.768 178.066 177.300 -0.004 0.000 1.149 347 P CA 1.204 64.300 63.100 -0.006 0.000 0.817 347 P CB 0.407 32.105 31.700 -0.003 0.000 0.785 348 E N 0.278 120.475 120.200 -0.005 0.000 2.152 348 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 348 E C 2.169 178.767 176.600 -0.004 0.000 0.983 348 E CA 0.797 57.196 56.400 -0.003 0.000 0.818 348 E CB -0.310 29.388 29.700 -0.003 0.000 0.758 348 E HN 0.280 nan 8.360 nan 0.000 0.467 349 K N 1.051 121.445 120.400 -0.010 0.000 2.097 349 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 349 K C 2.031 178.626 176.600 -0.008 0.000 1.050 349 K CA 0.917 57.196 56.287 -0.013 0.000 0.938 349 K CB 0.113 32.598 32.500 -0.025 0.000 0.718 349 K HN -0.053 nan 8.250 nan 0.000 0.442 350 V N 1.859 121.769 119.914 -0.007 0.000 2.295 350 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 350 V C 1.706 177.811 176.094 0.018 0.000 1.049 350 V CA 2.038 64.342 62.300 0.007 0.000 1.024 350 V CB -0.528 31.300 31.823 0.009 0.000 0.648 350 V HN 0.380 nan 8.190 nan 0.000 0.447 351 D N 0.086 120.495 120.400 0.014 0.000 2.133 351 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 351 D C 2.247 178.559 176.300 0.019 0.000 0.997 351 D CA 1.198 55.209 54.000 0.018 0.000 0.840 351 D CB -0.220 40.588 40.800 0.013 0.000 0.947 351 D HN 0.322 nan 8.370 nan 0.000 0.452 352 K N 0.209 120.617 120.400 0.013 0.000 2.155 352 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 352 K C 2.308 178.917 176.600 0.016 0.000 1.052 352 K CA 0.118 56.413 56.287 0.013 0.000 0.948 352 K CB -0.191 32.313 32.500 0.007 0.000 0.728 352 K HN 0.262 nan 8.250 nan 0.000 0.448 353 L N 0.684 121.919 121.223 0.019 0.000 2.156 353 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 353 L C 2.694 179.583 176.870 0.033 0.000 1.095 353 L CA 0.984 55.840 54.840 0.026 0.000 0.770 353 L CB -0.225 41.854 42.059 0.034 0.000 0.914 353 L HN 0.283 nan 8.230 nan 0.000 0.439 354 Q N 0.142 119.964 119.800 0.037 0.000 2.172 354 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 354 Q C 1.872 177.898 176.000 0.044 0.000 0.964 354 Q CA 1.154 56.983 55.803 0.043 0.000 0.855 354 Q CB 0.186 28.951 28.738 0.044 0.000 0.918 354 Q HN 0.509 nan 8.270 nan 0.000 0.444 355 E N 0.218 120.440 120.200 0.037 0.000 2.049 355 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 355 E C -0.916 175.706 176.600 0.036 0.000 1.007 355 E CA 1.670 58.092 56.400 0.038 0.000 0.809 355 E CB -0.629 29.087 29.700 0.027 0.000 0.749 355 E HN 0.474 nan 8.360 nan 0.000 0.450 356 P HA -0.106 nan 4.420 nan 0.000 0.221 356 P C 1.237 178.553 177.300 0.026 0.000 1.150 356 P CA 0.951 64.063 63.100 0.021 0.000 0.800 356 P CB -0.004 31.705 31.700 0.015 0.000 0.787 357 L N -1.380 119.864 121.223 0.036 0.000 2.046 357 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 357 L C 2.482 179.398 176.870 0.076 0.000 1.077 357 L CA 1.318 56.185 54.840 0.046 0.000 0.747 357 L CB -0.985 41.103 42.059 0.048 0.000 0.896 357 L HN -0.053 nan 8.230 nan 0.000 0.432 358 L N -0.526 120.756 121.223 0.098 0.000 2.056 358 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 358 L C 2.644 179.559 176.870 0.075 0.000 1.078 358 L CA 1.197 56.142 54.840 0.176 0.000 0.749 358 L CB -0.430 41.746 42.059 0.195 0.000 0.901 358 L HN 0.295 nan 8.230 nan 0.000 0.433 359 E N 0.209 120.420 120.200 0.019 0.000 2.058 359 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 359 E C 2.206 178.768 176.600 -0.064 0.000 0.997 359 E CA 1.329 57.699 56.400 -0.049 0.000 0.801 359 E CB -0.016 29.673 29.700 -0.019 0.000 0.746 359 E HN 0.480 nan 8.360 nan 0.000 0.450 360 A N 0.885 123.699 122.820 -0.010 0.000 1.902 360 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 360 A C 2.113 179.713 177.584 0.026 0.000 1.181 360 A CA 1.275 53.317 52.037 0.009 0.000 0.623 360 A CB -0.611 18.398 19.000 0.016 0.000 0.818 360 A HN 0.363 nan 8.150 nan 0.000 0.443 361 L N -0.141 121.106 121.223 0.041 0.000 2.093 361 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 361 L C 2.426 179.279 176.870 -0.028 0.000 1.085 361 L CA 2.337 57.242 54.840 0.109 0.000 0.755 361 L CB -0.625 41.592 42.059 0.263 0.000 0.904 361 L HN 0.485 nan 8.230 nan 0.000 0.435 362 R N -0.866 119.341 120.500 -0.489 0.000 2.073 362 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 362 R C 2.308 178.418 176.300 -0.317 0.000 1.134 362 R CA 1.835 57.402 56.100 -0.888 0.000 0.952 362 R CB -0.509 28.951 30.300 -1.401 0.000 0.850 362 R HN 0.410 nan 8.270 nan 0.000 0.433 363 L N 0.215 121.326 121.223 -0.187 0.000 1.990 363 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 363 L C 2.112 178.974 176.870 -0.015 0.000 1.072 363 L CA 1.955 56.750 54.840 -0.076 0.000 0.755 363 L CB -0.883 41.159 42.059 -0.029 0.000 0.889 363 L HN 0.267 nan 8.230 nan 0.000 0.432 364 Y N -0.083 120.179 120.300 -0.063 0.000 2.145 364 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 364 Y C 2.395 178.289 175.900 -0.010 0.000 1.145 364 Y CA 2.099 60.185 58.100 -0.023 0.000 1.148 364 Y CB -0.515 37.943 38.460 -0.003 0.000 0.981 364 Y HN 0.285 nan 8.280 nan 0.000 0.507 365 A N 0.474 123.366 122.820 0.120 0.000 1.902 365 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 365 A C 2.270 179.840 177.584 -0.023 0.000 1.181 365 A CA 1.860 53.944 52.037 0.079 0.000 0.623 365 A CB -0.605 18.503 19.000 0.181 0.000 0.818 365 A HN 0.539 nan 8.150 nan 0.000 0.443 366 R N -1.182 119.295 120.500 -0.038 0.000 2.090 366 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 366 R C 2.513 178.768 176.300 -0.075 0.000 1.110 366 R CA 1.404 57.480 56.100 -0.040 0.000 0.973 366 R CB -0.250 30.023 30.300 -0.046 0.000 0.869 366 R HN 0.604 nan 8.270 nan 0.000 0.440 367 R N 0.909 121.337 120.500 -0.120 0.000 2.081 367 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 367 R C 2.255 178.448 176.300 -0.179 0.000 1.131 367 R CA 1.564 57.578 56.100 -0.143 0.000 0.960 367 R CB -0.085 30.115 30.300 -0.166 0.000 0.856 367 R HN 0.029 nan 8.270 nan 0.000 0.436 368 R N -0.136 120.202 120.500 -0.270 0.000 2.119 368 R HA 0.045 4.385 4.340 -0.000 0.000 0.222 368 R C 0.244 176.472 176.300 -0.120 0.000 1.088 368 R CA 0.994 56.945 56.100 -0.249 0.000 0.984 368 R CB 0.326 30.401 30.300 -0.375 0.000 0.884 368 R HN 0.067 nan 8.270 nan 0.000 0.447 369 R N -0.058 120.393 120.500 -0.082 0.000 2.644 369 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 369 R C -2.227 174.059 176.300 -0.023 0.000 1.687 369 R CA -1.446 54.631 56.100 -0.037 0.000 1.655 369 R CB 1.694 31.987 30.300 -0.011 0.000 1.285 369 R HN 0.174 nan 8.270 nan 0.000 0.643 370 P HA -0.127 nan 4.420 nan 0.000 0.223 370 P C 1.156 178.449 177.300 -0.012 0.000 1.151 370 P CA 1.085 64.173 63.100 -0.021 0.000 0.787 370 P CB 0.335 32.019 31.700 -0.027 0.000 0.788 371 S N -1.662 114.028 115.700 -0.016 0.000 2.603 371 S HA 0.003 4.473 4.470 -0.000 0.000 0.220 371 S C 0.999 175.585 174.600 -0.023 0.000 0.967 371 S CA 0.091 58.279 58.200 -0.021 0.000 0.920 371 S CB -0.706 62.480 63.200 -0.023 0.000 0.773 371 S HN 0.178 nan 8.310 nan 0.000 0.529 372 Q N 1.430 121.227 119.800 -0.005 0.000 2.965 372 Q HA 0.281 4.621 4.340 -0.000 0.000 0.288 372 Q C -2.195 173.843 176.000 0.063 0.000 0.974 372 Q CA -1.900 53.908 55.803 0.007 0.000 0.849 372 Q CB 1.580 30.327 28.738 0.016 0.000 1.280 372 Q HN 0.365 nan 8.270 nan 0.000 0.441 373 P HA -0.172 nan 4.420 nan 0.000 0.230 373 P C 0.347 177.853 177.300 0.343 0.000 1.158 373 P CA 1.072 64.272 63.100 0.167 0.000 0.769 373 P CB 0.115 31.904 31.700 0.148 0.000 0.807 374 Y N -1.601 118.730 120.300 0.051 0.000 2.529 374 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 374 Y C 2.384 178.320 175.900 0.060 0.000 1.177 374 Y CA -0.716 57.415 58.100 0.052 0.000 1.305 374 Y CB -0.084 38.392 38.460 0.027 0.000 1.047 374 Y HN -0.110 nan 8.280 nan 0.000 0.522 375 M N 0.094 119.830 119.600 0.228 0.000 2.099 375 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 375 M C 1.871 178.279 176.300 0.180 0.000 1.067 375 M CA 1.566 56.965 55.300 0.165 0.000 1.124 375 M CB -1.054 31.629 32.600 0.138 0.000 1.353 375 M HN 0.356 nan 8.290 nan 0.000 0.410 376 F N 1.841 121.828 119.950 0.062 0.000 2.069 376 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 376 F C -0.806 175.006 175.800 0.020 0.000 1.113 376 F CA 1.802 59.828 58.000 0.043 0.000 1.214 376 F CB -1.514 37.511 39.000 0.042 0.000 0.978 376 F HN 0.183 nan 8.300 nan 0.000 0.474 377 P HA -0.164 nan 4.420 nan 0.000 0.218 377 P C 1.144 178.318 177.300 -0.209 0.000 1.149 377 P CA 1.694 64.615 63.100 -0.299 0.000 0.817 377 P CB -0.276 31.300 31.700 -0.207 0.000 0.785 378 R N -0.847 119.597 120.500 -0.093 0.000 2.092 378 R HA 0.032 4.372 4.340 -0.000 0.000 0.231 378 R C 2.656 178.916 176.300 -0.068 0.000 1.119 378 R CA 1.419 57.487 56.100 -0.053 0.000 0.970 378 R CB -0.680 29.628 30.300 0.012 0.000 0.864 378 R HN 0.210 nan 8.270 nan 0.000 0.440 379 M N 0.399 119.957 119.600 -0.071 0.000 2.086 379 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 379 M C 2.165 178.399 176.300 -0.110 0.000 1.067 379 M CA 1.692 56.957 55.300 -0.059 0.000 1.116 379 M CB -0.276 32.321 32.600 -0.005 0.000 1.348 379 M HN 0.133 nan 8.290 nan 0.000 0.407 380 L N -0.544 120.533 121.223 -0.243 0.000 2.083 380 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 380 L C 2.509 179.302 176.870 -0.128 0.000 1.083 380 L CA 1.121 55.824 54.840 -0.229 0.000 0.752 380 L CB -0.587 41.239 42.059 -0.388 0.000 0.899 380 L HN 0.400 nan 8.230 nan 0.000 0.433 381 M N -0.639 118.891 119.600 -0.118 0.000 2.358 381 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 381 M C 1.958 178.257 176.300 -0.003 0.000 1.064 381 M CA 1.189 56.454 55.300 -0.058 0.000 1.093 381 M CB -0.242 32.323 32.600 -0.059 0.000 1.401 381 M HN 0.084 nan 8.290 nan 0.000 0.440 382 K N 0.686 121.096 120.400 0.016 0.000 2.283 382 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 382 K C 1.619 178.284 176.600 0.109 0.000 1.048 382 K CA 1.096 57.451 56.287 0.113 0.000 0.948 382 K CB -0.511 32.067 32.500 0.130 0.000 0.742 382 K HN 0.430 nan 8.250 nan 0.000 0.458 383 I N 0.843 121.433 120.570 0.034 0.000 2.286 383 I HA -0.261 3.908 4.170 -0.000 0.000 0.248 383 I C 1.946 178.063 176.117 0.000 0.000 1.115 383 I CA 1.292 62.599 61.300 0.012 0.000 1.392 383 I CB -0.523 37.471 38.000 -0.010 0.000 1.065 383 I HN 0.086 nan 8.210 nan 0.000 0.418 384 T N -0.004 114.551 114.554 0.002 0.000 2.788 384 T HA -0.167 4.182 4.350 -0.000 0.000 0.268 384 T C 1.479 176.178 174.700 -0.002 0.000 1.044 384 T CA 1.509 63.606 62.100 -0.004 0.000 1.139 384 T CB -0.314 68.551 68.868 -0.004 0.000 0.867 384 T HN 0.309 nan 8.240 nan 0.000 0.454 385 D N 1.200 121.625 120.400 0.041 0.000 2.097 385 D HA -0.018 4.622 4.640 -0.000 0.000 0.195 385 D C 2.149 178.373 176.300 -0.126 0.000 0.989 385 D CA 0.714 54.748 54.000 0.058 0.000 0.827 385 D CB -0.510 40.472 40.800 0.304 0.000 0.966 385 D HN 0.292 nan 8.370 nan 0.000 0.456 386 L N 0.493 121.616 121.223 -0.167 0.000 2.012 386 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 386 L C 2.616 179.368 176.870 -0.196 0.000 1.073 386 L CA 1.276 55.926 54.840 -0.317 0.000 0.748 386 L CB -0.241 41.710 42.059 -0.179 0.000 0.891 386 L HN -0.009 nan 8.230 nan 0.000 0.431 387 R N -0.363 120.073 120.500 -0.105 0.000 2.105 387 R HA -0.131 4.208 4.340 -0.000 0.000 0.239 387 R C 2.320 178.573 176.300 -0.078 0.000 1.135 387 R CA 1.272 57.326 56.100 -0.075 0.000 0.967 387 R CB -0.773 29.501 30.300 -0.044 0.000 0.861 387 R HN 0.469 nan 8.270 nan 0.000 0.442 388 G N 1.626 110.380 108.800 -0.077 0.000 2.418 388 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 388 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 388 G C 1.429 176.280 174.900 -0.082 0.000 1.158 388 G CA 0.395 45.458 45.100 -0.061 0.000 0.771 388 G HN 0.078 nan 8.290 nan 0.000 0.545 389 I N 2.260 122.743 120.570 -0.144 0.000 2.252 389 I HA -0.150 4.019 4.170 -0.000 0.000 0.245 389 I C 3.161 179.207 176.117 -0.120 0.000 1.102 389 I CA 1.750 62.957 61.300 -0.155 0.000 1.385 389 I CB -1.138 36.676 38.000 -0.309 0.000 1.064 389 I HN 0.348 nan 8.210 nan 0.000 0.414 390 S N 0.090 115.716 115.700 -0.124 0.000 2.382 390 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 390 S C 2.000 176.563 174.600 -0.061 0.000 1.027 390 S CA 1.754 59.902 58.200 -0.086 0.000 0.991 390 S CB -1.029 62.125 63.200 -0.078 0.000 0.823 390 S HN 0.386 nan 8.310 nan 0.000 0.469 391 T N 2.451 116.971 114.554 -0.056 0.000 2.708 391 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 391 T C 1.777 176.453 174.700 -0.040 0.000 1.037 391 T CA 1.640 63.715 62.100 -0.041 0.000 1.146 391 T CB -0.309 68.539 68.868 -0.034 0.000 0.865 391 T HN 0.519 nan 8.240 nan 0.000 0.435 392 K N 0.515 120.890 120.400 -0.042 0.000 2.147 392 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 392 K C 2.573 179.144 176.600 -0.049 0.000 1.049 392 K CA 1.098 57.363 56.287 -0.037 0.000 0.936 392 K CB -0.374 32.110 32.500 -0.026 0.000 0.722 392 K HN 0.370 nan 8.250 nan 0.000 0.446 393 G N 0.955 109.718 108.800 -0.062 0.000 2.408 393 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 393 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 393 G C 1.587 176.447 174.900 -0.066 0.000 1.150 393 G CA 0.797 45.845 45.100 -0.085 0.000 0.776 393 G HN 0.336 nan 8.290 nan 0.000 0.542 394 A N 1.029 123.821 122.820 -0.046 0.000 1.930 394 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 394 A C 2.141 179.703 177.584 -0.037 0.000 1.175 394 A CA 1.805 53.822 52.037 -0.033 0.000 0.627 394 A CB -0.316 18.669 19.000 -0.025 0.000 0.815 394 A HN 0.452 nan 8.150 nan 0.000 0.443 395 E N -0.792 119.384 120.200 -0.039 0.000 2.077 395 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 395 E C 2.246 178.816 176.600 -0.051 0.000 0.989 395 E CA 1.277 57.654 56.400 -0.038 0.000 0.800 395 E CB -0.154 29.527 29.700 -0.032 0.000 0.746 395 E HN 0.482 nan 8.360 nan 0.000 0.452 396 R N 1.451 121.914 120.500 -0.062 0.000 2.096 396 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 396 R C 2.021 178.262 176.300 -0.098 0.000 1.127 396 R CA 1.565 57.615 56.100 -0.084 0.000 0.968 396 R CB -0.694 29.545 30.300 -0.101 0.000 0.861 396 R HN 0.149 nan 8.270 nan 0.000 0.440 397 A N 0.606 123.378 122.820 -0.080 0.000 1.948 397 A HA -0.152 4.167 4.320 -0.000 0.000 0.220 397 A C 2.279 179.814 177.584 -0.081 0.000 1.177 397 A CA 1.809 53.803 52.037 -0.071 0.000 0.636 397 A CB -0.654 18.334 19.000 -0.020 0.000 0.815 397 A HN 0.401 nan 8.150 nan 0.000 0.449 398 I N 0.106 120.639 120.570 -0.063 0.000 2.179 398 I HA -0.251 3.918 4.170 -0.000 0.000 0.242 398 I C 2.882 178.954 176.117 -0.075 0.000 1.088 398 I CA 1.921 63.186 61.300 -0.058 0.000 1.357 398 I CB -0.571 37.404 38.000 -0.042 0.000 1.051 398 I HN 0.565 nan 8.210 nan 0.000 0.409 399 T N -0.505 114.000 114.554 -0.082 0.000 2.904 399 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 399 T C 1.832 176.455 174.700 -0.129 0.000 1.059 399 T CA 0.641 62.687 62.100 -0.090 0.000 1.137 399 T CB -0.540 68.281 68.868 -0.079 0.000 0.879 399 T HN 0.186 nan 8.240 nan 0.000 0.467 400 L N 0.982 122.101 121.223 -0.173 0.000 2.191 400 L HA 0.162 4.502 4.340 -0.000 0.000 0.212 400 L C 2.347 179.045 176.870 -0.287 0.000 1.103 400 L CA 1.500 56.177 54.840 -0.272 0.000 0.769 400 L CB -0.659 41.183 42.059 -0.362 0.000 0.908 400 L HN 0.168 nan 8.230 nan 0.000 0.438 401 K N -1.088 119.192 120.400 -0.199 0.000 2.097 401 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 401 K C 1.980 178.504 176.600 -0.127 0.000 1.049 401 K CA 1.845 58.039 56.287 -0.155 0.000 0.933 401 K CB -0.229 32.219 32.500 -0.087 0.000 0.717 401 K HN 0.380 nan 8.250 nan 0.000 0.442 402 M N 0.320 119.853 119.600 -0.111 0.000 2.279 402 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 402 M C 1.201 177.444 176.300 -0.095 0.000 1.062 402 M CA 1.619 56.868 55.300 -0.085 0.000 1.099 402 M CB -0.161 32.397 32.600 -0.071 0.000 1.394 402 M HN 0.131 nan 8.290 nan 0.000 0.426 403 E N 0.549 120.667 120.200 -0.138 0.000 2.452 403 E HA 0.183 4.533 4.350 -0.000 0.000 0.197 403 E C 0.591 177.101 176.600 -0.151 0.000 1.022 403 E CA -0.048 56.272 56.400 -0.135 0.000 0.890 403 E CB 0.307 29.914 29.700 -0.155 0.000 0.918 403 E HN 0.540 nan 8.360 nan 0.000 0.496 404 I N -1.745 118.711 120.570 -0.190 0.000 2.577 404 I HA 0.321 4.491 4.170 -0.000 0.000 0.305 404 I C -1.752 174.332 176.117 -0.055 0.000 0.986 404 I CA -2.343 58.862 61.300 -0.158 0.000 1.189 404 I CB 1.159 38.980 38.000 -0.299 0.000 1.355 404 I HN -0.261 nan 8.210 nan 0.000 0.476 405 P HA 0.089 nan 4.420 nan 0.000 0.222 405 P C 0.532 177.848 177.300 0.027 0.000 1.147 405 P CA 0.801 63.911 63.100 0.016 0.000 0.790 405 P CB 0.146 31.867 31.700 0.036 0.000 0.780 406 G N -0.281 108.549 108.800 0.049 0.000 2.866 406 G HA2 0.533 4.493 3.960 -0.000 0.000 0.289 406 G HA3 0.533 4.493 3.960 -0.000 0.000 0.289 406 G C -3.094 171.843 174.900 0.063 0.000 1.396 406 G CA -1.342 43.789 45.100 0.052 0.000 0.848 406 G HN -0.200 nan 8.290 nan 0.000 0.515 407 P HA 0.109 nan 4.420 nan 0.000 0.268 407 P C 0.184 177.564 177.300 0.134 0.000 1.208 407 P CA 0.136 63.278 63.100 0.071 0.000 0.777 407 P CB 0.539 32.270 31.700 0.053 0.000 0.875 408 M N 2.410 122.103 119.600 0.154 0.000 2.232 408 M HA 0.145 4.625 4.480 -0.000 0.000 0.321 408 M C -1.849 174.539 176.300 0.147 0.000 1.101 408 M CA -1.226 54.229 55.300 0.259 0.000 1.181 408 M CB -0.635 32.129 32.600 0.273 0.000 1.432 408 M HN 0.204 nan 8.290 nan 0.000 0.457 409 P HA -0.007 nan 4.420 nan 0.000 0.266 409 P C -2.033 175.281 177.300 0.023 0.000 1.195 409 P CA -0.738 62.376 63.100 0.024 0.000 0.768 409 P CB -0.144 31.524 31.700 -0.053 0.000 0.838 410 P HA -0.111 nan 4.420 nan 0.000 0.217 410 P C 1.364 178.670 177.300 0.009 0.000 1.150 410 P CA 1.504 64.612 63.100 0.014 0.000 0.832 410 P CB -0.022 31.683 31.700 0.009 0.000 0.787 411 L N -1.239 119.983 121.223 -0.003 0.000 2.217 411 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 411 L C 2.653 179.523 176.870 -0.000 0.000 1.107 411 L CA 0.917 55.754 54.840 -0.004 0.000 0.783 411 L CB -0.601 41.450 42.059 -0.015 0.000 0.919 411 L HN -0.108 nan 8.230 nan 0.000 0.442 412 I N -0.377 120.193 120.570 0.000 0.000 2.252 412 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 412 I C 2.666 178.804 176.117 0.034 0.000 1.102 412 I CA 1.110 62.421 61.300 0.019 0.000 1.385 412 I CB -0.205 37.819 38.000 0.040 0.000 1.064 412 I HN 0.198 nan 8.210 nan 0.000 0.414 413 R N 0.481 121.003 120.500 0.037 0.000 2.096 413 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 413 R C 2.176 178.489 176.300 0.022 0.000 1.127 413 R CA 1.065 57.184 56.100 0.033 0.000 0.968 413 R CB -0.268 30.052 30.300 0.032 0.000 0.861 413 R HN 0.321 nan 8.270 nan 0.000 0.440 414 E N 0.751 120.962 120.200 0.019 0.000 2.118 414 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 414 E C 1.875 178.485 176.600 0.017 0.000 0.992 414 E CA 1.239 57.649 56.400 0.017 0.000 0.804 414 E CB -0.183 29.527 29.700 0.016 0.000 0.741 414 E HN 0.374 nan 8.360 nan 0.000 0.458 415 M N 0.048 119.659 119.600 0.017 0.000 2.175 415 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 415 M C 1.790 178.099 176.300 0.014 0.000 1.063 415 M CA 1.316 56.625 55.300 0.016 0.000 1.119 415 M CB 0.074 32.682 32.600 0.013 0.000 1.377 415 M HN 0.016 nan 8.290 nan 0.000 0.415 416 L N -0.310 120.923 121.223 0.016 0.000 2.558 416 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 416 L C 1.271 178.146 176.870 0.009 0.000 1.128 416 L CA -0.088 54.759 54.840 0.013 0.000 0.868 416 L CB -0.334 41.736 42.059 0.018 0.000 1.006 416 L HN 0.393 nan 8.230 nan 0.000 0.454 417 E N 0.000 120.206 120.200 0.011 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.405 56.400 0.008 0.000 0.976 417 E CB 0.000 29.706 29.700 0.009 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440