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 1exa_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 0.000 176.870 176.870 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 -0.000 0.000 0.961 183 S N 1.003 116.706 115.700 0.004 0.000 2.647 183 S HA 0.675 5.145 4.470 -0.000 0.000 0.300 183 S C -2.245 172.360 174.600 0.009 0.000 1.129 183 S CA -1.233 56.969 58.200 0.005 0.000 1.029 183 S CB 1.781 64.983 63.200 0.004 0.000 1.007 183 S HN 0.440 nan 8.310 nan 0.000 0.484 184 P HA -0.062 nan 4.420 nan 0.000 0.217 184 P C 1.206 178.512 177.300 0.011 0.000 1.150 184 P CA 0.916 64.022 63.100 0.011 0.000 0.832 184 P CB 0.240 31.945 31.700 0.008 0.000 0.787 185 Q N -1.119 118.686 119.800 0.009 0.000 2.119 185 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 185 Q C 1.979 177.985 176.000 0.010 0.000 0.972 185 Q CA 1.098 56.906 55.803 0.008 0.000 0.847 185 Q CB -1.234 27.508 28.738 0.006 0.000 0.903 185 Q HN 0.135 nan 8.270 nan 0.000 0.433 186 L N 0.453 121.683 121.223 0.011 0.000 2.109 186 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 186 L C 1.761 178.644 176.870 0.021 0.000 1.086 186 L CA 1.681 56.529 54.840 0.013 0.000 0.760 186 L CB -0.306 41.759 42.059 0.010 0.000 0.910 186 L HN 0.140 nan 8.230 nan 0.000 0.437 187 E N -0.203 120.011 120.200 0.025 0.000 2.110 187 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 187 E C 2.013 178.630 176.600 0.029 0.000 0.988 187 E CA 0.989 57.411 56.400 0.036 0.000 0.804 187 E CB -0.175 29.546 29.700 0.035 0.000 0.745 187 E HN 0.575 nan 8.360 nan 0.000 0.458 188 E N 0.628 120.840 120.200 0.020 0.000 2.150 188 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 188 E C 2.211 178.817 176.600 0.010 0.000 0.985 188 E CA 0.334 56.743 56.400 0.015 0.000 0.814 188 E CB -0.175 29.533 29.700 0.012 0.000 0.752 188 E HN 0.140 nan 8.360 nan 0.000 0.466 189 L N 0.989 122.216 121.223 0.008 0.000 2.056 189 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 189 L C 2.140 179.008 176.870 -0.004 0.000 1.078 189 L CA 1.240 56.081 54.840 0.001 0.000 0.749 189 L CB -0.318 41.743 42.059 0.002 0.000 0.901 189 L HN 0.002 nan 8.230 nan 0.000 0.433 190 I N -0.828 119.742 120.570 -0.001 0.000 2.179 190 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 190 I C 2.202 178.299 176.117 -0.033 0.000 1.088 190 I CA 1.814 63.097 61.300 -0.029 0.000 1.357 190 I CB -0.712 37.286 38.000 -0.003 0.000 1.051 190 I HN 0.279 nan 8.210 nan 0.000 0.409 191 T N 0.467 115.021 114.554 -0.000 0.000 2.746 191 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 191 T C 1.917 176.627 174.700 0.016 0.000 1.039 191 T CA 1.298 63.405 62.100 0.012 0.000 1.142 191 T CB -0.161 68.721 68.868 0.023 0.000 0.866 191 T HN 0.291 nan 8.240 nan 0.000 0.444 192 K N 0.418 120.824 120.400 0.010 0.000 2.026 192 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 192 K C 2.360 178.972 176.600 0.019 0.000 1.048 192 K CA 1.036 57.329 56.287 0.009 0.000 0.929 192 K CB -0.398 32.098 32.500 -0.006 0.000 0.713 192 K HN 0.130 nan 8.250 nan 0.000 0.439 193 V N 0.635 120.558 119.914 0.013 0.000 2.427 193 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 193 V C 2.346 178.533 176.094 0.154 0.000 1.051 193 V CA 1.823 64.158 62.300 0.057 0.000 1.048 193 V CB -0.282 31.560 31.823 0.031 0.000 0.666 193 V HN 0.346 nan 8.190 nan 0.000 0.456 194 S N -0.458 115.284 115.700 0.069 0.000 2.356 194 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 194 S C 2.087 176.772 174.600 0.141 0.000 1.032 194 S CA 1.843 60.089 58.200 0.078 0.000 1.005 194 S CB -0.173 63.020 63.200 -0.011 0.000 0.867 194 S HN 0.613 nan 8.310 nan 0.000 0.449 195 K N 0.673 121.133 120.400 0.100 0.000 2.097 195 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 195 K C 2.365 179.042 176.600 0.128 0.000 1.050 195 K CA 1.034 57.376 56.287 0.093 0.000 0.938 195 K CB -0.331 32.204 32.500 0.058 0.000 0.718 195 K HN 0.410 nan 8.250 nan 0.000 0.442 196 A N 0.894 123.815 122.820 0.169 0.000 1.902 196 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 196 A C 1.962 179.790 177.584 0.407 0.000 1.181 196 A CA 1.880 54.060 52.037 0.239 0.000 0.623 196 A CB -0.716 18.379 19.000 0.158 0.000 0.818 196 A HN 0.397 nan 8.150 nan 0.000 0.443 197 H N -0.289 118.985 119.070 0.339 0.000 2.299 197 H HA -0.078 4.478 4.556 -0.000 0.000 0.302 197 H C 2.139 177.523 175.328 0.094 0.000 1.078 197 H CA 2.201 58.308 56.048 0.099 0.000 1.323 197 H CB -0.243 29.526 29.762 0.012 0.000 1.381 197 H HN 0.564 nan 8.280 nan 0.000 0.498 198 Q N 0.030 119.842 119.800 0.020 0.000 2.124 198 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 198 Q C 1.960 177.936 176.000 -0.041 0.000 0.977 198 Q CA 1.633 57.412 55.803 -0.040 0.000 0.850 198 Q CB 0.040 28.804 28.738 0.043 0.000 0.901 198 Q HN 0.678 nan 8.270 nan 0.000 0.429 199 E N -0.225 119.983 120.200 0.014 0.000 2.427 199 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 199 E C 1.230 177.842 176.600 0.019 0.000 1.028 199 E CA 1.293 57.704 56.400 0.019 0.000 0.864 199 E CB 0.260 29.985 29.700 0.041 0.000 0.813 199 E HN 0.402 nan 8.360 nan 0.000 0.514 200 T N -2.556 112.008 114.554 0.016 0.000 3.043 200 T HA 0.191 4.541 4.350 -0.000 0.000 0.272 200 T C -0.062 174.673 174.700 0.058 0.000 0.990 200 T CA -0.500 61.622 62.100 0.036 0.000 0.897 200 T CB 0.025 68.942 68.868 0.081 0.000 1.111 200 T HN 0.049 nan 8.240 nan 0.000 0.529 201 F N 2.106 121.896 119.950 -0.268 0.000 3.228 201 F HA 0.446 4.973 4.527 -0.000 0.000 0.385 201 F C -3.042 172.616 175.800 -0.237 0.000 1.247 201 F CA -2.092 55.726 58.000 -0.303 0.000 1.211 201 F CB 1.544 40.219 39.000 -0.541 0.000 1.719 201 F HN -0.113 nan 8.300 nan 0.000 0.630 202 P HA 0.067 nan 4.420 nan 0.000 0.266 202 P C -0.658 176.360 177.300 -0.470 0.000 1.195 202 P CA 0.163 63.045 63.100 -0.363 0.000 0.768 202 P CB 0.856 32.393 31.700 -0.272 0.000 0.838 203 S N 2.693 118.250 115.700 -0.239 0.000 2.592 203 S HA 0.108 4.577 4.470 -0.000 0.000 0.271 203 S C 1.135 175.638 174.600 -0.161 0.000 1.326 203 S CA -0.576 57.526 58.200 -0.162 0.000 1.024 203 S CB 0.287 63.457 63.200 -0.050 0.000 0.921 203 S HN 0.309 nan 8.310 nan 0.000 0.527 204 L N 2.419 123.569 121.223 -0.123 0.000 2.043 204 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 204 L C 2.614 179.439 176.870 -0.075 0.000 1.075 204 L CA 2.297 57.076 54.840 -0.103 0.000 0.752 204 L CB -1.208 40.809 42.059 -0.070 0.000 0.891 204 L HN 1.043 nan 8.230 nan 0.000 0.432 205 C N -1.900 117.368 119.300 -0.054 0.000 2.472 205 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 205 C C 2.090 177.057 174.990 -0.039 0.000 1.447 205 C CA 0.205 59.199 59.018 -0.039 0.000 1.773 205 C CB -1.520 26.205 27.740 -0.025 0.000 1.793 205 C HN 0.636 nan 8.230 nan 0.000 0.544 206 Q N 0.317 120.085 119.800 -0.054 0.000 2.360 206 Q HA 0.384 4.724 4.340 -0.000 0.000 0.202 206 Q C 0.005 175.975 176.000 -0.050 0.000 0.915 206 Q CA 0.146 55.920 55.803 -0.049 0.000 0.943 206 Q CB 0.221 28.923 28.738 -0.059 0.000 1.064 206 Q HN 0.675 nan 8.270 nan 0.000 0.511 207 L N 0.345 121.534 121.223 -0.056 0.000 2.309 207 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 207 L C 0.424 177.289 176.870 -0.008 0.000 1.036 207 L CA -0.929 53.888 54.840 -0.039 0.000 0.806 207 L CB 1.484 43.506 42.059 -0.062 0.000 1.220 207 L HN -0.030 nan 8.230 nan 0.000 0.429 208 G N 2.815 111.628 108.800 0.021 0.000 2.391 208 G HA2 0.264 4.224 3.960 -0.000 0.000 0.305 208 G HA3 0.264 4.224 3.960 -0.000 0.000 0.305 208 G C -0.226 174.729 174.900 0.092 0.000 1.072 208 G CA -0.489 44.638 45.100 0.045 0.000 1.016 208 G HN 0.525 nan 8.290 nan 0.000 0.418 209 K N 1.271 121.710 120.400 0.065 0.000 2.295 209 K HA 0.346 4.666 4.320 -0.000 0.000 0.270 209 K C -0.650 176.043 176.600 0.154 0.000 1.011 209 K CA -0.025 56.301 56.287 0.064 0.000 0.953 209 K CB 0.934 33.438 32.500 0.008 0.000 0.956 209 K HN 0.710 nan 8.250 nan 0.000 0.477 210 Y N -2.052 118.267 120.300 0.031 0.000 2.571 210 Y HA 0.478 5.028 4.550 -0.000 0.000 0.341 210 Y C -0.595 175.334 175.900 0.049 0.000 1.076 210 Y CA -1.126 56.994 58.100 0.033 0.000 1.029 210 Y CB 1.250 39.726 38.460 0.027 0.000 1.308 210 Y HN 0.668 nan 8.280 nan 0.000 0.461 211 T N -0.879 113.755 114.554 0.134 0.000 2.905 211 T HA 0.772 5.122 4.350 -0.000 0.000 0.283 211 T C -0.674 174.107 174.700 0.135 0.000 1.031 211 T CA -0.563 61.560 62.100 0.039 0.000 1.002 211 T CB 1.709 70.609 68.868 0.052 0.000 1.200 211 T HN 1.012 nan 8.240 nan 0.000 0.560 212 T N -0.063 114.541 114.554 0.083 0.000 2.900 212 T HA 0.441 4.791 4.350 -0.000 0.000 0.303 212 T C -0.328 174.416 174.700 0.073 0.000 1.142 212 T CA -0.677 61.484 62.100 0.102 0.000 1.007 212 T CB 1.223 70.150 68.868 0.098 0.000 1.156 212 T HN 0.796 nan 8.240 nan 0.000 0.490 213 N N 1.328 120.069 118.700 0.069 0.000 2.235 213 N HA 0.175 4.915 4.740 -0.000 0.000 0.209 213 N C -0.108 175.435 175.510 0.054 0.000 1.122 213 N CA -0.438 52.645 53.050 0.056 0.000 0.845 213 N CB 0.233 38.749 38.487 0.049 0.000 1.004 213 N HN 0.286 nan 8.380 nan 0.000 0.499 214 S N 0.571 116.306 115.700 0.060 0.000 2.549 214 S HA 0.069 4.538 4.470 -0.000 0.000 0.283 214 S C 0.366 174.999 174.600 0.056 0.000 1.320 214 S CA -0.398 57.837 58.200 0.058 0.000 1.058 214 S CB 0.265 63.503 63.200 0.064 0.000 0.882 214 S HN 0.374 nan 8.310 nan 0.000 0.498 215 S N 1.581 117.312 115.700 0.051 0.000 3.348 215 S HA -0.271 4.199 4.470 -0.000 0.000 0.366 215 S C 1.234 175.861 174.600 0.044 0.000 0.953 215 S CA 0.458 58.684 58.200 0.044 0.000 1.255 215 S CB -1.279 61.941 63.200 0.034 0.000 0.906 215 S HN 0.931 nan 8.310 nan 0.000 0.495 216 A N 0.418 123.267 122.820 0.047 0.000 2.072 216 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 216 A C 1.635 179.241 177.584 0.037 0.000 1.156 216 A CA 0.833 52.895 52.037 0.041 0.000 0.701 216 A CB 0.084 19.109 19.000 0.041 0.000 0.816 216 A HN 0.616 nan 8.150 nan 0.000 0.458 217 D N -2.138 118.293 120.400 0.052 0.000 2.441 217 D HA 0.095 4.735 4.640 -0.000 0.000 0.210 217 D C 0.008 176.368 176.300 0.100 0.000 1.102 217 D CA 0.129 54.162 54.000 0.055 0.000 0.840 217 D CB 0.220 41.047 40.800 0.046 0.000 0.990 217 D HN 0.682 nan 8.370 nan 0.000 0.505 218 H N 0.587 119.644 119.070 -0.022 0.000 2.759 218 H HA 0.349 4.905 4.556 -0.000 0.000 0.354 218 H C -0.529 174.769 175.328 -0.049 0.000 1.074 218 H CA -0.670 55.356 56.048 -0.038 0.000 1.226 218 H CB 1.790 31.540 29.762 -0.020 0.000 1.648 218 H HN -0.290 nan 8.280 nan 0.000 0.529 219 R N 2.977 123.370 120.500 -0.177 0.000 2.491 219 R HA 0.275 4.615 4.340 -0.000 0.000 0.283 219 R C -0.282 175.694 176.300 -0.540 0.000 1.072 219 R CA -0.208 55.663 56.100 -0.382 0.000 1.048 219 R CB 1.217 31.158 30.300 -0.599 0.000 0.983 219 R HN 0.421 nan 8.270 nan 0.000 0.450 220 V N -0.362 119.408 119.914 -0.241 0.000 3.160 220 V HA 0.215 4.335 4.120 -0.000 0.000 0.310 220 V C 1.016 177.153 176.094 0.071 0.000 1.181 220 V CA -0.947 61.252 62.300 -0.169 0.000 1.047 220 V CB 1.941 33.654 31.823 -0.183 0.000 1.068 220 V HN 0.852 nan 8.190 nan 0.000 0.441 221 Q N 0.351 120.169 119.800 0.029 0.000 2.061 221 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 221 Q C -0.066 175.919 176.000 -0.025 0.000 0.984 221 Q CA 2.410 58.225 55.803 0.021 0.000 0.846 221 Q CB 0.077 28.809 28.738 -0.010 0.000 0.902 221 Q HN 0.729 nan 8.270 nan 0.000 0.421 222 L N 0.859 122.073 121.223 -0.016 0.000 2.751 222 L HA 0.262 4.601 4.340 -0.000 0.000 0.261 222 L C -2.168 174.718 176.870 0.028 0.000 0.927 222 L CA -0.474 54.358 54.840 -0.015 0.000 0.968 222 L CB 2.122 44.137 42.059 -0.074 0.000 1.432 222 L HN 0.053 nan 8.230 nan 0.000 0.439 223 D N 4.994 125.435 120.400 0.069 0.000 2.359 223 D HA 0.259 4.898 4.640 -0.000 0.000 0.230 223 D C 1.029 177.415 176.300 0.144 0.000 1.118 223 D CA -0.202 53.850 54.000 0.086 0.000 0.844 223 D CB 1.123 41.973 40.800 0.083 0.000 1.059 223 D HN 0.699 nan 8.370 nan 0.000 0.493 224 L N 3.230 124.533 121.223 0.133 0.000 2.131 224 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 224 L C 2.399 179.387 176.870 0.196 0.000 1.092 224 L CA 1.247 56.205 54.840 0.196 0.000 0.759 224 L CB -0.281 41.862 42.059 0.141 0.000 0.903 224 L HN 0.500 nan 8.230 nan 0.000 0.435 225 G N 0.176 109.053 108.800 0.128 0.000 2.418 225 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 225 G C 1.642 176.600 174.900 0.096 0.000 1.158 225 G CA 0.412 45.569 45.100 0.095 0.000 0.771 225 G HN 0.208 nan 8.290 nan 0.000 0.545 226 L N -0.656 120.641 121.223 0.125 0.000 2.056 226 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 226 L C 2.667 179.646 176.870 0.180 0.000 1.078 226 L CA 1.045 55.961 54.840 0.127 0.000 0.749 226 L CB -0.415 41.722 42.059 0.130 0.000 0.901 226 L HN 0.523 nan 8.230 nan 0.000 0.433 227 W N 1.766 123.122 121.300 0.094 0.000 2.338 227 W HA -0.233 4.426 4.660 -0.000 0.000 0.304 227 W C 1.817 178.410 176.519 0.123 0.000 1.212 227 W CA 1.620 59.052 57.345 0.144 0.000 1.264 227 W CB -0.124 29.390 29.460 0.090 0.000 1.142 227 W HN 0.261 nan 8.180 nan 0.000 0.512 228 D N 0.821 121.128 120.400 -0.155 0.000 2.097 228 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 228 D C 1.898 178.020 176.300 -0.296 0.000 0.989 228 D CA 1.865 55.688 54.000 -0.294 0.000 0.827 228 D CB -0.380 40.376 40.800 -0.073 0.000 0.966 228 D HN 0.072 nan 8.370 nan 0.000 0.456 229 K N 0.377 120.681 120.400 -0.160 0.000 2.025 229 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 229 K C 1.965 178.407 176.600 -0.262 0.000 1.049 229 K CA 0.660 56.852 56.287 -0.159 0.000 0.933 229 K CB -0.826 31.631 32.500 -0.071 0.000 0.714 229 K HN 0.083 nan 8.250 nan 0.000 0.438 230 F N 1.372 121.095 119.950 -0.378 0.000 2.095 230 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 230 F C 2.076 177.597 175.800 -0.466 0.000 1.104 230 F CA 2.330 60.059 58.000 -0.452 0.000 1.232 230 F CB -0.973 37.888 39.000 -0.231 0.000 0.987 230 F HN 0.190 nan 8.300 nan 0.000 0.475 231 S N -0.634 114.469 115.700 -0.994 0.000 2.399 231 S HA -0.252 4.218 4.470 -0.000 0.000 0.231 231 S C 2.034 176.224 174.600 -0.683 0.000 1.022 231 S CA 1.274 58.801 58.200 -1.121 0.000 0.983 231 S CB -0.910 61.403 63.200 -1.478 0.000 0.803 231 S HN 0.704 nan 8.310 nan 0.000 0.480 232 E N 1.135 121.026 120.200 -0.515 0.000 2.072 232 E HA -0.061 4.288 4.350 -0.000 0.000 0.191 232 E C 2.024 178.451 176.600 -0.288 0.000 0.985 232 E CA 1.106 57.313 56.400 -0.321 0.000 0.801 232 E CB -0.209 29.351 29.700 -0.233 0.000 0.750 232 E HN 0.578 nan 8.360 nan 0.000 0.452 233 L N 0.254 121.268 121.223 -0.347 0.000 2.093 233 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 233 L C 2.609 179.343 176.870 -0.228 0.000 1.085 233 L CA 0.981 55.673 54.840 -0.246 0.000 0.755 233 L CB -0.386 41.490 42.059 -0.306 0.000 0.904 233 L HN 0.186 nan 8.230 nan 0.000 0.435 234 A N -0.510 122.040 122.820 -0.450 0.000 1.902 234 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 234 A C 2.363 179.826 177.584 -0.202 0.000 1.181 234 A CA 2.268 54.094 52.037 -0.352 0.000 0.623 234 A CB -0.889 17.728 19.000 -0.638 0.000 0.818 234 A HN 0.352 nan 8.150 nan 0.000 0.443 235 T N 0.038 114.458 114.554 -0.223 0.000 2.720 235 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 235 T C 1.923 176.574 174.700 -0.082 0.000 1.037 235 T CA 1.806 63.826 62.100 -0.133 0.000 1.144 235 T CB -0.215 68.572 68.868 -0.136 0.000 0.864 235 T HN 0.542 nan 8.240 nan 0.000 0.444 236 K N 0.105 120.456 120.400 -0.082 0.000 2.097 236 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 236 K C 2.636 179.234 176.600 -0.002 0.000 1.049 236 K CA 1.100 57.366 56.287 -0.035 0.000 0.933 236 K CB -0.446 32.037 32.500 -0.028 0.000 0.717 236 K HN 0.318 nan 8.250 nan 0.000 0.442 237 C N 0.935 120.239 119.300 0.007 0.000 2.450 237 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 237 C C 2.418 177.415 174.990 0.012 0.000 1.335 237 C CA 0.191 59.235 59.018 0.043 0.000 1.749 237 C CB -0.788 27.003 27.740 0.085 0.000 1.963 237 C HN 0.369 nan 8.230 nan 0.000 0.501 238 I N 0.696 121.260 120.570 -0.010 0.000 2.208 238 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 238 I C 2.291 178.411 176.117 0.005 0.000 1.097 238 I CA 1.789 63.084 61.300 -0.008 0.000 1.363 238 I CB -0.367 37.622 38.000 -0.018 0.000 1.051 238 I HN 0.311 nan 8.210 nan 0.000 0.413 239 I N 0.391 120.963 120.570 0.003 0.000 2.226 239 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 239 I C 2.468 178.601 176.117 0.025 0.000 1.100 239 I CA 1.165 62.472 61.300 0.012 0.000 1.374 239 I CB -0.417 37.587 38.000 0.006 0.000 1.057 239 I HN 0.166 nan 8.210 nan 0.000 0.413 240 K N 0.782 121.200 120.400 0.031 0.000 2.097 240 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 240 K C 2.016 178.652 176.600 0.060 0.000 1.049 240 K CA 1.390 57.706 56.287 0.048 0.000 0.933 240 K CB -0.364 32.172 32.500 0.060 0.000 0.717 240 K HN 0.377 nan 8.250 nan 0.000 0.442 241 I N 0.606 121.197 120.570 0.034 0.000 2.315 241 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 241 I C 2.202 178.364 176.117 0.075 0.000 1.117 241 I CA 0.699 62.031 61.300 0.054 0.000 1.404 241 I CB -0.236 37.765 38.000 0.002 0.000 1.071 241 I HN -0.176 nan 8.210 nan 0.000 0.419 242 V N 0.828 120.760 119.914 0.031 0.000 2.343 242 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 242 V C 2.321 178.410 176.094 -0.010 0.000 1.051 242 V CA 1.908 64.209 62.300 0.002 0.000 1.036 242 V CB -0.698 31.142 31.823 0.027 0.000 0.654 242 V HN 0.458 nan 8.190 nan 0.000 0.451 243 E N -0.490 119.730 120.200 0.033 0.000 2.106 243 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 243 E C 2.046 178.672 176.600 0.044 0.000 0.984 243 E CA 1.494 57.915 56.400 0.035 0.000 0.806 243 E CB -0.258 29.472 29.700 0.050 0.000 0.750 243 E HN 0.690 nan 8.360 nan 0.000 0.458 244 F N 1.825 121.727 119.950 -0.080 0.000 2.102 244 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 244 F C 2.308 178.004 175.800 -0.173 0.000 1.105 244 F CA 1.441 59.390 58.000 -0.086 0.000 1.239 244 F CB -0.157 38.806 39.000 -0.061 0.000 0.991 244 F HN -0.051 nan 8.300 nan 0.000 0.474 245 A N 0.670 123.277 122.820 -0.354 0.000 1.908 245 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 245 A C 2.202 179.311 177.584 -0.793 0.000 1.181 245 A CA 1.965 53.487 52.037 -0.858 0.000 0.627 245 A CB -0.783 17.567 19.000 -1.084 0.000 0.818 245 A HN 0.500 nan 8.150 nan 0.000 0.445 246 K N -0.786 119.395 120.400 -0.364 0.000 2.362 246 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 246 K C 1.758 178.317 176.600 -0.067 0.000 1.046 246 K CA 0.952 57.200 56.287 -0.064 0.000 0.952 246 K CB -0.087 32.431 32.500 0.029 0.000 0.753 246 K HN 0.419 nan 8.250 nan 0.000 0.466 247 R N 0.452 120.849 120.500 -0.171 0.000 2.317 247 R HA 0.157 4.497 4.340 -0.000 0.000 0.208 247 R C 0.157 176.346 176.300 -0.186 0.000 0.914 247 R CA -0.052 55.967 56.100 -0.134 0.000 1.060 247 R CB 0.131 30.369 30.300 -0.103 0.000 1.015 247 R HN 0.047 nan 8.270 nan 0.000 0.498 248 L N 2.856 123.910 121.223 -0.282 0.000 2.360 248 L HA 0.232 4.572 4.340 -0.000 0.000 0.276 248 L C -2.115 174.720 176.870 -0.059 0.000 1.121 248 L CA -2.148 52.549 54.840 -0.238 0.000 0.845 248 L CB 0.454 42.306 42.059 -0.345 0.000 1.143 248 L HN -0.300 nan 8.230 nan 0.000 0.452 249 P HA -0.035 nan 4.420 nan 0.000 0.258 249 P C 0.862 178.179 177.300 0.029 0.000 1.172 249 P CA 0.948 64.047 63.100 -0.002 0.000 0.762 249 P CB 0.597 32.291 31.700 -0.009 0.000 0.764 250 G N 2.792 111.615 108.800 0.037 0.000 2.225 250 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.254 250 G C 0.836 175.765 174.900 0.048 0.000 0.988 250 G CA 0.226 45.345 45.100 0.032 0.000 0.625 250 G HN 0.506 nan 8.290 nan 0.000 0.527 251 F N 2.720 122.638 119.950 -0.053 0.000 2.134 251 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 251 F C 2.846 178.624 175.800 -0.037 0.000 1.097 251 F CA 2.898 60.868 58.000 -0.051 0.000 1.264 251 F CB -0.302 38.653 39.000 -0.077 0.000 1.001 251 F HN 0.312 nan 8.300 nan 0.000 0.479 252 T N -2.658 111.942 114.554 0.076 0.000 3.113 252 T HA 0.067 4.417 4.350 -0.000 0.000 0.263 252 T C 2.013 176.667 174.700 -0.076 0.000 1.143 252 T CA 0.674 62.769 62.100 -0.009 0.000 1.090 252 T CB -0.839 68.067 68.868 0.064 0.000 0.922 252 T HN 0.310 nan 8.240 nan 0.000 0.521 253 G N 0.878 109.631 108.800 -0.079 0.000 2.712 253 G HA2 0.323 4.283 3.960 -0.000 0.000 0.212 253 G HA3 0.323 4.283 3.960 -0.000 0.000 0.212 253 G C 0.489 175.321 174.900 -0.113 0.000 1.142 253 G CA -0.328 44.727 45.100 -0.074 0.000 0.789 253 G HN 0.477 nan 8.290 nan 0.000 0.535 254 L N 1.493 122.599 121.223 -0.196 0.000 2.466 254 L HA 0.310 4.650 4.340 -0.000 0.000 0.257 254 L C 1.208 177.965 176.870 -0.189 0.000 1.189 254 L CA -0.705 54.008 54.840 -0.212 0.000 0.813 254 L CB 1.001 42.857 42.059 -0.337 0.000 1.118 254 L HN 0.164 nan 8.230 nan 0.000 0.471 255 S N 0.215 115.829 115.700 -0.144 0.000 2.573 255 S HA 0.118 4.588 4.470 -0.000 0.000 0.277 255 S C 1.063 175.584 174.600 -0.131 0.000 1.346 255 S CA -0.491 57.644 58.200 -0.108 0.000 1.034 255 S CB 0.548 63.702 63.200 -0.077 0.000 0.879 255 S HN 0.497 nan 8.310 nan 0.000 0.528 256 I N 1.829 122.344 120.570 -0.091 0.000 2.286 256 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 256 I C 2.792 178.871 176.117 -0.063 0.000 1.115 256 I CA 1.523 62.778 61.300 -0.075 0.000 1.392 256 I CB -0.854 37.124 38.000 -0.037 0.000 1.065 256 I HN 0.886 nan 8.210 nan 0.000 0.418 257 A N 0.544 123.332 122.820 -0.052 0.000 1.883 257 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 257 A C 1.961 179.517 177.584 -0.047 0.000 1.186 257 A CA 2.211 54.226 52.037 -0.037 0.000 0.624 257 A CB -0.616 18.366 19.000 -0.031 0.000 0.822 257 A HN 0.327 nan 8.150 nan 0.000 0.444 258 D N -0.533 119.819 120.400 -0.079 0.000 2.144 258 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 258 D C 2.230 178.458 176.300 -0.120 0.000 0.978 258 D CA 1.282 55.227 54.000 -0.091 0.000 0.833 258 D CB -0.382 40.350 40.800 -0.113 0.000 0.961 258 D HN 0.631 nan 8.370 nan 0.000 0.470 259 Q N -0.024 119.648 119.800 -0.213 0.000 2.050 259 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 259 Q C 2.397 178.448 176.000 0.085 0.000 0.980 259 Q CA 0.872 56.526 55.803 -0.248 0.000 0.840 259 Q CB -0.027 28.518 28.738 -0.321 0.000 0.898 259 Q HN 0.359 nan 8.270 nan 0.000 0.424 260 I N 0.143 120.737 120.570 0.040 0.000 2.252 260 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 260 I C 2.198 178.351 176.117 0.061 0.000 1.102 260 I CA 1.069 62.409 61.300 0.067 0.000 1.385 260 I CB -0.362 37.658 38.000 0.034 0.000 1.064 260 I HN 0.204 nan 8.210 nan 0.000 0.414 261 T N 1.490 116.064 114.554 0.033 0.000 2.708 261 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 261 T C 1.966 176.699 174.700 0.055 0.000 1.037 261 T CA 1.303 63.422 62.100 0.031 0.000 1.146 261 T CB -0.294 68.580 68.868 0.010 0.000 0.865 261 T HN 0.228 nan 8.240 nan 0.000 0.435 262 L N 0.266 121.539 121.223 0.083 0.000 2.017 262 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 262 L C 2.516 179.467 176.870 0.136 0.000 1.073 262 L CA 1.198 56.115 54.840 0.128 0.000 0.745 262 L CB -0.612 41.578 42.059 0.218 0.000 0.894 262 L HN 0.248 nan 8.230 nan 0.000 0.432 263 L N -0.349 120.975 121.223 0.168 0.000 2.046 263 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 263 L C 2.647 179.558 176.870 0.069 0.000 1.077 263 L CA 1.441 56.352 54.840 0.118 0.000 0.747 263 L CB -0.400 41.740 42.059 0.135 0.000 0.896 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 K N -0.274 120.163 120.400 0.061 0.000 2.147 264 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 264 K C 2.123 178.741 176.600 0.030 0.000 1.049 264 K CA 1.275 57.585 56.287 0.038 0.000 0.936 264 K CB -0.185 32.334 32.500 0.032 0.000 0.722 264 K HN 0.298 nan 8.250 nan 0.000 0.446 265 A N 0.595 123.436 122.820 0.035 0.000 2.016 265 A HA 0.068 4.387 4.320 -0.000 0.000 0.217 265 A C 2.002 179.598 177.584 0.020 0.000 1.162 265 A CA 1.510 53.562 52.037 0.025 0.000 0.662 265 A CB -0.085 18.931 19.000 0.027 0.000 0.812 265 A HN 0.291 nan 8.150 nan 0.000 0.450 266 A N -2.428 120.409 122.820 0.029 0.000 2.382 266 A HA 0.249 4.569 4.320 -0.000 0.000 0.228 266 A C 1.783 179.372 177.584 0.009 0.000 1.217 266 A CA 0.660 52.709 52.037 0.020 0.000 0.923 266 A CB -0.794 18.227 19.000 0.036 0.000 0.979 266 A HN 0.431 nan 8.150 nan 0.000 0.515 267 C N -0.893 118.415 119.300 0.014 0.000 2.413 267 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 267 C C 2.444 177.429 174.990 -0.010 0.000 1.248 267 C CA 1.573 60.593 59.018 0.003 0.000 1.742 267 C CB -1.068 26.679 27.740 0.010 0.000 2.017 267 C HN 0.657 nan 8.230 nan 0.000 0.481 268 L N 0.936 122.154 121.223 -0.008 0.000 2.141 268 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 268 L C 1.979 178.829 176.870 -0.032 0.000 1.094 268 L CA 1.976 56.808 54.840 -0.013 0.000 0.763 268 L CB -0.919 41.133 42.059 -0.012 0.000 0.908 268 L HN 0.303 nan 8.230 nan 0.000 0.437 269 D N -0.266 120.110 120.400 -0.041 0.000 2.097 269 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 269 D C 2.305 178.566 176.300 -0.066 0.000 0.989 269 D CA 1.863 55.824 54.000 -0.064 0.000 0.827 269 D CB -0.090 40.681 40.800 -0.047 0.000 0.966 269 D HN 0.417 nan 8.370 nan 0.000 0.456 270 I N 0.432 120.968 120.570 -0.058 0.000 2.353 270 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 270 I C 2.427 178.475 176.117 -0.115 0.000 1.119 270 I CA 0.389 61.632 61.300 -0.094 0.000 1.417 270 I CB -0.063 37.882 38.000 -0.092 0.000 1.078 270 I HN -0.043 nan 8.210 nan 0.000 0.421 271 L N -0.212 120.973 121.223 -0.063 0.000 2.046 271 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 271 L C 2.698 179.575 176.870 0.011 0.000 1.077 271 L CA 1.214 56.041 54.840 -0.020 0.000 0.747 271 L CB -0.373 41.704 42.059 0.030 0.000 0.896 271 L HN 0.282 nan 8.230 nan 0.000 0.432 272 M N -1.001 118.597 119.600 -0.004 0.000 2.132 272 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 272 M C 2.360 178.666 176.300 0.011 0.000 1.065 272 M CA 1.564 56.864 55.300 0.002 0.000 1.122 272 M CB -1.058 31.480 32.600 -0.102 0.000 1.365 272 M HN 0.244 nan 8.290 nan 0.000 0.411 273 L N 0.464 121.676 121.223 -0.018 0.000 2.046 273 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 273 L C 2.481 179.340 176.870 -0.018 0.000 1.077 273 L CA 1.848 56.713 54.840 0.042 0.000 0.747 273 L CB -0.576 41.476 42.059 -0.011 0.000 0.896 273 L HN 0.173 nan 8.230 nan 0.000 0.432 274 R N -0.880 119.531 120.500 -0.148 0.000 2.073 274 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 274 R C 2.232 178.566 176.300 0.058 0.000 1.134 274 R CA 1.743 57.666 56.100 -0.295 0.000 0.952 274 R CB -0.582 29.303 30.300 -0.691 0.000 0.850 274 R HN 0.352 nan 8.270 nan 0.000 0.433 275 I N 0.387 120.995 120.570 0.063 0.000 2.394 275 I HA -0.251 3.919 4.170 -0.000 0.000 0.251 275 I C 1.724 177.828 176.117 -0.021 0.000 1.136 275 I CA 1.243 62.561 61.300 0.029 0.000 1.425 275 I CB -0.088 37.941 38.000 0.048 0.000 1.079 275 I HN 0.201 nan 8.210 nan 0.000 0.425 276 C N 0.184 119.500 119.300 0.027 0.000 2.448 276 C HA -0.061 4.399 4.460 -0.000 0.000 0.280 276 C C 2.652 177.665 174.990 0.038 0.000 1.398 276 C CA 1.250 60.273 59.018 0.008 0.000 1.774 276 C CB -1.795 26.046 27.740 0.168 0.000 1.888 276 C HN 0.677 nan 8.230 nan 0.000 0.519 277 T N -2.059 112.547 114.554 0.087 0.000 3.118 277 T HA 0.016 4.366 4.350 -0.000 0.000 0.260 277 T C 1.387 176.151 174.700 0.107 0.000 1.139 277 T CA 0.736 62.904 62.100 0.112 0.000 1.085 277 T CB -0.246 68.729 68.868 0.178 0.000 0.934 277 T HN 0.401 nan 8.240 nan 0.000 0.518 278 R N 0.560 121.103 120.500 0.073 0.000 2.515 278 R HA 0.240 4.580 4.340 -0.000 0.000 0.294 278 R C -0.734 175.549 176.300 -0.029 0.000 1.021 278 R CA -0.398 55.697 56.100 -0.009 0.000 1.081 278 R CB -0.375 29.884 30.300 -0.068 0.000 1.263 278 R HN 0.511 nan 8.270 nan 0.000 0.557 279 Y N 0.987 121.195 120.300 -0.152 0.000 2.316 279 Y HA 0.148 4.698 4.550 -0.000 0.000 0.331 279 Y C -0.300 175.535 175.900 -0.108 0.000 1.083 279 Y CA -0.211 57.776 58.100 -0.189 0.000 1.206 279 Y CB 1.135 39.459 38.460 -0.227 0.000 1.195 279 Y HN -0.172 nan 8.280 nan 0.000 0.497 280 T N 10.026 124.242 114.554 -0.562 0.000 2.874 280 T HA 0.194 4.544 4.350 -0.000 0.000 0.321 280 T C -1.850 172.357 174.700 -0.823 0.000 1.075 280 T CA -1.245 60.551 62.100 -0.507 0.000 0.966 280 T CB 1.150 69.870 68.868 -0.246 0.000 1.001 280 T HN 0.545 nan 8.240 nan 0.000 0.476 281 P HA -0.111 nan 4.420 nan 0.000 0.218 281 P C 0.999 178.155 177.300 -0.240 0.000 1.149 281 P CA 1.137 63.855 63.100 -0.637 0.000 0.817 281 P CB 0.537 32.066 31.700 -0.285 0.000 0.785 282 E N 0.187 120.275 120.200 -0.188 0.000 2.085 282 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 282 E C 2.092 178.651 176.600 -0.069 0.000 0.994 282 E CA 1.367 57.710 56.400 -0.095 0.000 0.801 282 E CB -0.730 28.921 29.700 -0.081 0.000 0.743 282 E HN 0.337 nan 8.360 nan 0.000 0.453 283 Q N -0.035 119.711 119.800 -0.090 0.000 2.356 283 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 283 Q C -0.222 175.785 176.000 0.011 0.000 0.901 283 Q CA 0.448 56.228 55.803 -0.038 0.000 0.938 283 Q CB 0.369 29.083 28.738 -0.040 0.000 1.081 283 Q HN 0.209 nan 8.270 nan 0.000 0.517 284 D N 1.437 121.844 120.400 0.013 0.000 2.689 284 D HA -0.130 4.510 4.640 -0.000 0.000 0.237 284 D C -0.838 175.693 176.300 0.385 0.000 1.148 284 D CA 1.253 55.409 54.000 0.261 0.000 0.656 284 D CB -0.783 40.141 40.800 0.206 0.000 1.050 284 D HN 0.387 nan 8.370 nan 0.000 0.426 285 T N -2.385 112.297 114.554 0.214 0.000 2.916 285 T HA 0.784 5.134 4.350 -0.000 0.000 0.292 285 T C 0.249 175.014 174.700 0.109 0.000 1.064 285 T CA -1.089 61.127 62.100 0.194 0.000 1.011 285 T CB 1.840 70.737 68.868 0.049 0.000 1.152 285 T HN 0.121 nan 8.240 nan 0.000 0.510 286 M N 1.316 120.925 119.600 0.014 0.000 2.465 286 M HA 0.496 4.976 4.480 -0.000 0.000 0.316 286 M C -0.917 175.234 176.300 -0.249 0.000 1.121 286 M CA -0.615 54.578 55.300 -0.179 0.000 0.934 286 M CB 2.836 35.215 32.600 -0.368 0.000 1.692 286 M HN 0.742 nan 8.290 nan 0.000 0.444 287 T N 2.270 116.641 114.554 -0.304 0.000 2.807 287 T HA 0.617 4.966 4.350 -0.000 0.000 0.279 287 T C -0.720 173.763 174.700 -0.362 0.000 0.993 287 T CA -0.392 61.556 62.100 -0.253 0.000 0.970 287 T CB 0.725 69.510 68.868 -0.138 0.000 0.950 287 T HN 0.254 nan 8.240 nan 0.000 0.441 288 F N 0.634 120.575 119.950 -0.016 0.000 2.362 288 F HA 0.304 4.831 4.527 -0.000 0.000 0.311 288 F C 2.030 177.812 175.800 -0.031 0.000 1.161 288 F CA -0.604 57.407 58.000 0.018 0.000 1.085 288 F CB 0.589 39.618 39.000 0.047 0.000 1.311 288 F HN 0.465 nan 8.300 nan 0.000 0.524 289 S N -0.226 115.585 115.700 0.184 0.000 2.507 289 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 289 S C 1.124 175.755 174.600 0.052 0.000 0.988 289 S CA 1.010 59.228 58.200 0.030 0.000 0.944 289 S CB -0.485 62.732 63.200 0.028 0.000 0.762 289 S HN 0.679 nan 8.310 nan 0.000 0.526 290 D N -0.324 120.154 120.400 0.130 0.000 2.363 290 D HA 0.218 4.858 4.640 -0.000 0.000 0.214 290 D C 1.222 177.674 176.300 0.253 0.000 1.093 290 D CA 0.677 54.773 54.000 0.161 0.000 0.837 290 D CB -0.165 40.746 40.800 0.186 0.000 0.948 290 D HN 0.341 nan 8.370 nan 0.000 0.507 291 G N 0.581 109.475 108.800 0.156 0.000 2.213 291 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 291 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 291 G C 0.067 174.890 174.900 -0.127 0.000 0.991 291 G CA 0.042 45.209 45.100 0.112 0.000 0.629 291 G HN 0.451 nan 8.290 nan 0.000 0.517 292 L N 2.923 123.977 121.223 -0.281 0.000 2.584 292 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 292 L C 0.189 176.978 176.870 -0.135 0.000 1.195 292 L CA 1.117 55.571 54.840 -0.643 0.000 0.920 292 L CB 0.402 42.296 42.059 -0.275 0.000 1.173 292 L HN 0.148 nan 8.230 nan 0.000 0.489 293 T N 7.192 121.616 114.554 -0.217 0.000 2.809 293 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 293 T C -0.208 174.499 174.700 0.011 0.000 1.015 293 T CA -0.391 61.677 62.100 -0.054 0.000 0.954 293 T CB 0.474 69.299 68.868 -0.072 0.000 0.950 293 T HN 0.423 nan 8.240 nan 0.000 0.450 294 L N 4.077 125.363 121.223 0.106 0.000 2.325 294 L HA 0.532 4.872 4.340 -0.000 0.000 0.278 294 L C 0.585 177.535 176.870 0.133 0.000 1.023 294 L CA -1.261 53.659 54.840 0.133 0.000 0.811 294 L CB 1.323 43.520 42.059 0.230 0.000 1.249 294 L HN 0.628 nan 8.230 nan 0.000 0.431 295 N N 1.665 120.427 118.700 0.103 0.000 2.379 295 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 295 N C 0.723 176.290 175.510 0.094 0.000 1.254 295 N CA -0.538 52.576 53.050 0.107 0.000 0.958 295 N CB 0.555 39.073 38.487 0.051 0.000 1.208 295 N HN 0.493 nan 8.380 nan 0.000 0.532 296 R N -0.923 119.561 120.500 -0.027 0.000 2.096 296 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 296 R C 1.220 177.405 176.300 -0.191 0.000 1.139 296 R CA 2.137 58.013 56.100 -0.374 0.000 0.952 296 R CB -0.708 29.160 30.300 -0.720 0.000 0.854 296 R HN 0.753 nan 8.270 nan 0.000 0.436 297 T N 0.825 115.316 114.554 -0.104 0.000 2.788 297 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 297 T C 1.720 176.444 174.700 0.040 0.000 1.044 297 T CA 1.425 63.496 62.100 -0.048 0.000 1.139 297 T CB -0.081 68.758 68.868 -0.048 0.000 0.867 297 T HN 0.434 nan 8.240 nan 0.000 0.454 298 Q N -0.011 119.817 119.800 0.046 0.000 2.119 298 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 298 Q C 2.416 178.472 176.000 0.095 0.000 0.972 298 Q CA 0.953 56.803 55.803 0.078 0.000 0.847 298 Q CB -0.171 28.616 28.738 0.081 0.000 0.903 298 Q HN 0.409 nan 8.270 nan 0.000 0.433 299 M N -0.001 119.643 119.600 0.074 0.000 2.086 299 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 299 M C 2.211 178.557 176.300 0.077 0.000 1.067 299 M CA 1.558 56.856 55.300 -0.003 0.000 1.116 299 M CB -1.303 31.227 32.600 -0.116 0.000 1.348 299 M HN 0.361 nan 8.290 nan 0.000 0.407 300 H N 1.083 120.152 119.070 -0.002 0.000 2.319 300 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 300 H C 1.324 176.688 175.328 0.060 0.000 1.097 300 H CA 1.913 57.988 56.048 0.046 0.000 1.285 300 H CB -0.096 29.650 29.762 -0.027 0.000 1.368 300 H HN 0.328 nan 8.280 nan 0.000 0.495 301 N N 0.615 119.433 118.700 0.196 0.000 2.459 301 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 301 N C 1.715 177.282 175.510 0.096 0.000 1.046 301 N CA 0.876 54.008 53.050 0.137 0.000 0.904 301 N CB -0.278 38.285 38.487 0.126 0.000 0.964 301 N HN 0.431 nan 8.380 nan 0.000 0.444 302 A N -0.506 122.379 122.820 0.108 0.000 2.169 302 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 302 A C 1.597 179.290 177.584 0.183 0.000 1.153 302 A CA 1.172 53.297 52.037 0.147 0.000 0.756 302 A CB 0.037 19.078 19.000 0.069 0.000 0.813 302 A HN 0.329 nan 8.150 nan 0.000 0.471 303 G N -2.548 106.286 108.800 0.056 0.000 2.977 303 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.211 303 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.211 303 G C 0.636 175.444 174.900 -0.153 0.000 0.994 303 G CA 0.212 45.291 45.100 -0.034 0.000 0.795 303 G HN 0.204 nan 8.290 nan 0.000 0.518 304 F N 1.978 121.789 119.950 -0.230 0.000 2.216 304 F HA 0.269 4.796 4.527 -0.000 0.000 0.300 304 F C 2.508 178.176 175.800 -0.219 0.000 1.085 304 F CA 2.266 60.168 58.000 -0.164 0.000 1.326 304 F CB -0.512 38.439 39.000 -0.080 0.000 1.027 304 F HN 0.640 nan 8.300 nan 0.000 0.497 305 G N 0.837 109.449 108.800 -0.314 0.000 2.652 305 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.318 305 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.318 305 G C -1.483 173.332 174.900 -0.142 0.000 1.295 305 G CA 0.298 45.073 45.100 -0.543 0.000 0.999 305 G HN 0.205 nan 8.290 nan 0.000 0.548 306 P HA 0.075 nan 4.420 nan 0.000 0.231 306 P C 1.738 179.083 177.300 0.077 0.000 1.158 306 P CA 0.951 64.090 63.100 0.066 0.000 0.763 306 P CB -0.020 31.699 31.700 0.033 0.000 0.805 307 L N -1.786 119.486 121.223 0.082 0.000 2.567 307 L HA 0.106 4.446 4.340 -0.000 0.000 0.225 307 L C 1.735 178.732 176.870 0.212 0.000 1.119 307 L CA 1.335 56.248 54.840 0.121 0.000 0.871 307 L CB -1.274 40.841 42.059 0.093 0.000 1.036 307 L HN -0.138 nan 8.230 nan 0.000 0.459 308 T N -0.175 114.518 114.554 0.232 0.000 2.597 308 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 308 T C 1.324 176.137 174.700 0.188 0.000 1.053 308 T CA 2.088 64.328 62.100 0.234 0.000 1.165 308 T CB -0.312 68.651 68.868 0.158 0.000 0.863 308 T HN 0.431 nan 8.240 nan 0.000 0.427 309 D N 0.900 121.359 120.400 0.099 0.000 2.219 309 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 309 D C 2.172 178.549 176.300 0.129 0.000 0.970 309 D CA 0.558 54.600 54.000 0.070 0.000 0.851 309 D CB -0.170 40.640 40.800 0.015 0.000 0.943 309 D HN 0.334 nan 8.370 nan 0.000 0.488 310 L N 0.600 121.902 121.223 0.131 0.000 2.056 310 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 310 L C 2.587 179.553 176.870 0.160 0.000 1.078 310 L CA 0.539 55.453 54.840 0.123 0.000 0.749 310 L CB -0.245 41.872 42.059 0.095 0.000 0.901 310 L HN -0.087 nan 8.230 nan 0.000 0.433 311 V N -0.602 119.430 119.914 0.196 0.000 2.295 311 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 311 V C 2.254 178.406 176.094 0.098 0.000 1.049 311 V CA 1.838 64.246 62.300 0.180 0.000 1.024 311 V CB -0.566 31.406 31.823 0.247 0.000 0.648 311 V HN 0.213 nan 8.190 nan 0.000 0.447 312 F N 0.706 120.596 119.950 -0.100 0.000 2.216 312 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 312 F C 2.360 178.010 175.800 -0.249 0.000 1.085 312 F CA 1.216 59.051 58.000 -0.275 0.000 1.326 312 F CB -0.844 38.015 39.000 -0.235 0.000 1.027 312 F HN 0.093 nan 8.300 nan 0.000 0.497 313 A N -0.639 122.234 122.820 0.088 0.000 1.930 313 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 313 A C 2.085 179.682 177.584 0.021 0.000 1.175 313 A CA 1.238 53.301 52.037 0.045 0.000 0.627 313 A CB -1.311 17.735 19.000 0.077 0.000 0.815 313 A HN 0.386 nan 8.150 nan 0.000 0.443 314 F N 1.128 121.042 119.950 -0.061 0.000 2.134 314 F HA -0.049 4.478 4.527 -0.000 0.000 0.299 314 F C 2.459 178.194 175.800 -0.109 0.000 1.097 314 F CA 1.162 59.125 58.000 -0.062 0.000 1.264 314 F CB -0.412 38.562 39.000 -0.044 0.000 1.001 314 F HN 0.240 nan 8.300 nan 0.000 0.479 315 A N 0.399 123.120 122.820 -0.165 0.000 1.902 315 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 315 A C 2.499 179.903 177.584 -0.301 0.000 1.181 315 A CA 1.679 53.518 52.037 -0.331 0.000 0.623 315 A CB -1.837 16.811 19.000 -0.586 0.000 0.818 315 A HN 0.517 nan 8.150 nan 0.000 0.443 316 G N -1.229 107.404 108.800 -0.279 0.000 2.418 316 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 316 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 316 G C 1.480 176.328 174.900 -0.086 0.000 1.158 316 G CA 0.902 45.955 45.100 -0.077 0.000 0.771 316 G HN 0.494 nan 8.290 nan 0.000 0.545 317 Q N -0.528 119.171 119.800 -0.168 0.000 2.436 317 Q HA 0.108 4.448 4.340 -0.000 0.000 0.209 317 Q C 2.313 178.165 176.000 -0.247 0.000 0.965 317 Q CA 0.315 56.013 55.803 -0.175 0.000 0.910 317 Q CB 0.062 28.698 28.738 -0.170 0.000 0.980 317 Q HN 0.477 nan 8.270 nan 0.000 0.491 318 L N -0.074 120.942 121.223 -0.345 0.000 2.209 318 L HA -0.003 4.336 4.340 -0.000 0.000 0.207 318 L C 1.938 178.728 176.870 -0.133 0.000 1.094 318 L CA 0.924 55.575 54.840 -0.314 0.000 0.790 318 L CB -0.331 41.477 42.059 -0.419 0.000 0.932 318 L HN 0.096 nan 8.230 nan 0.000 0.447 319 L N 0.123 121.300 121.223 -0.076 0.000 1.997 319 L HA -0.224 4.115 4.340 -0.000 0.000 0.216 319 L C -0.114 176.747 176.870 -0.016 0.000 1.074 319 L CA 1.703 56.535 54.840 -0.014 0.000 0.763 319 L CB -2.030 40.048 42.059 0.031 0.000 0.890 319 L HN 0.245 nan 8.230 nan 0.000 0.434 320 P HA -0.187 nan 4.420 nan 0.000 0.217 320 P C 1.602 178.899 177.300 -0.007 0.000 1.148 320 P CA 1.199 64.292 63.100 -0.012 0.000 0.828 320 P CB 0.029 31.721 31.700 -0.015 0.000 0.783 321 L N -0.725 120.488 121.223 -0.017 0.000 2.275 321 L HA -0.070 4.269 4.340 -0.000 0.000 0.215 321 L C 0.852 177.731 176.870 0.014 0.000 1.119 321 L CA 1.099 55.939 54.840 0.000 0.000 0.790 321 L CB -1.384 40.668 42.059 -0.012 0.000 0.919 321 L HN 0.054 nan 8.230 nan 0.000 0.443 322 E N -0.507 119.698 120.200 0.009 0.000 2.328 322 E HA -0.274 4.075 4.350 -0.000 0.000 0.233 322 E C 0.170 176.792 176.600 0.036 0.000 1.219 322 E CA 0.096 56.508 56.400 0.019 0.000 0.717 322 E CB -1.512 28.199 29.700 0.018 0.000 1.210 322 E HN 0.477 nan 8.360 nan 0.000 0.381 323 M N 1.290 120.912 119.600 0.036 0.000 2.250 323 M HA 0.021 4.500 4.480 -0.000 0.000 0.325 323 M C 0.866 177.206 176.300 0.066 0.000 1.084 323 M CA 0.445 55.779 55.300 0.056 0.000 1.161 323 M CB 0.287 32.909 32.600 0.037 0.000 1.481 323 M HN 0.111 nan 8.290 nan 0.000 0.449 324 D N 0.454 120.912 120.400 0.096 0.000 2.487 324 D HA 0.188 4.827 4.640 -0.000 0.000 0.262 324 D C -0.015 176.328 176.300 0.071 0.000 1.130 324 D CA -0.563 53.496 54.000 0.099 0.000 1.038 324 D CB 0.391 41.278 40.800 0.145 0.000 1.142 324 D HN 0.437 nan 8.370 nan 0.000 0.575 325 D N -0.598 119.855 120.400 0.088 0.000 2.178 325 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 325 D C 1.737 178.031 176.300 -0.011 0.000 0.980 325 D CA 1.386 55.450 54.000 0.107 0.000 0.842 325 D CB -0.480 40.443 40.800 0.205 0.000 0.948 325 D HN 0.455 nan 8.370 nan 0.000 0.472 326 T N 1.048 115.563 114.554 -0.065 0.000 2.746 326 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 326 T C 1.831 176.370 174.700 -0.268 0.000 1.039 326 T CA 1.160 63.110 62.100 -0.249 0.000 1.142 326 T CB -0.118 68.386 68.868 -0.607 0.000 0.866 326 T HN 0.264 nan 8.240 nan 0.000 0.444 327 E N 0.420 120.529 120.200 -0.152 0.000 2.072 327 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 327 E C 2.458 178.996 176.600 -0.103 0.000 0.985 327 E CA 1.363 57.731 56.400 -0.053 0.000 0.801 327 E CB -0.169 29.584 29.700 0.089 0.000 0.750 327 E HN 0.353 nan 8.360 nan 0.000 0.452 328 T N 0.037 114.489 114.554 -0.169 0.000 2.788 328 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 328 T C 1.875 176.261 174.700 -0.522 0.000 1.044 328 T CA 1.182 63.109 62.100 -0.287 0.000 1.139 328 T CB -0.512 68.194 68.868 -0.271 0.000 0.867 328 T HN 0.375 nan 8.240 nan 0.000 0.454 329 G N 1.187 109.572 108.800 -0.691 0.000 2.402 329 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 329 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 329 G C 1.499 176.365 174.900 -0.056 0.000 1.162 329 G CA 0.377 45.178 45.100 -0.499 0.000 0.777 329 G HN 0.426 nan 8.290 nan 0.000 0.539 330 L N -0.450 120.735 121.223 -0.063 0.000 2.056 330 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 330 L C 2.690 179.583 176.870 0.037 0.000 1.078 330 L CA 0.378 55.227 54.840 0.015 0.000 0.749 330 L CB -0.335 41.719 42.059 -0.009 0.000 0.901 330 L HN 0.197 nan 8.230 nan 0.000 0.433 331 L N -0.756 120.465 121.223 -0.004 0.000 2.046 331 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 331 L C 2.619 179.494 176.870 0.009 0.000 1.077 331 L CA 1.717 56.563 54.840 0.010 0.000 0.747 331 L CB -0.446 41.607 42.059 -0.010 0.000 0.896 331 L HN 0.109 nan 8.230 nan 0.000 0.432 332 S N -0.351 115.332 115.700 -0.030 0.000 2.370 332 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 332 S C 2.098 176.790 174.600 0.153 0.000 1.033 332 S CA 1.151 59.350 58.200 -0.001 0.000 1.011 332 S CB -0.632 62.470 63.200 -0.162 0.000 0.852 332 S HN 0.650 nan 8.310 nan 0.000 0.457 333 A N 1.259 124.226 122.820 0.244 0.000 1.933 333 A HA -0.036 4.283 4.320 -0.000 0.000 0.218 333 A C 2.062 179.703 177.584 0.095 0.000 1.175 333 A CA 1.186 53.331 52.037 0.180 0.000 0.628 333 A CB -0.681 18.383 19.000 0.107 0.000 0.814 333 A HN 0.494 nan 8.150 nan 0.000 0.444 334 I N -1.013 119.606 120.570 0.081 0.000 2.315 334 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 334 I C 2.633 178.782 176.117 0.054 0.000 1.117 334 I CA 1.073 62.412 61.300 0.065 0.000 1.404 334 I CB -0.325 37.714 38.000 0.066 0.000 1.071 334 I HN 0.563 nan 8.210 nan 0.000 0.419 335 C N 0.599 119.928 119.300 0.049 0.000 2.440 335 C HA -0.110 4.349 4.460 -0.000 0.000 0.278 335 C C 2.712 177.731 174.990 0.048 0.000 1.295 335 C CA 0.726 59.765 59.018 0.035 0.000 1.738 335 C CB -0.783 26.969 27.740 0.019 0.000 1.987 335 C HN 0.520 nan 8.230 nan 0.000 0.492 336 L N 1.141 122.405 121.223 0.069 0.000 2.044 336 L HA 0.307 4.647 4.340 -0.000 0.000 0.205 336 L C 1.026 177.961 176.870 0.108 0.000 1.075 336 L CA 1.779 56.669 54.840 0.083 0.000 0.747 336 L CB -0.493 41.611 42.059 0.074 0.000 0.903 336 L HN 0.280 nan 8.230 nan 0.000 0.435 337 I N 1.713 122.344 120.570 0.103 0.000 2.227 337 I HA 0.114 4.284 4.170 -0.000 0.000 0.297 337 I C -0.715 175.446 176.117 0.074 0.000 1.173 337 I CA -0.511 60.857 61.300 0.114 0.000 1.356 337 I CB -0.571 37.497 38.000 0.114 0.000 1.485 337 I HN 0.325 nan 8.210 nan 0.000 0.604 338 C N 1.038 120.376 119.300 0.064 0.000 2.481 338 C HA 0.613 5.073 4.460 -0.000 0.000 0.324 338 C C 1.317 176.326 174.990 0.033 0.000 1.170 338 C CA -0.758 58.286 59.018 0.043 0.000 1.361 338 C CB 0.702 28.463 27.740 0.035 0.000 1.977 338 C HN 0.786 nan 8.230 nan 0.000 0.459 339 G N 1.625 110.439 108.800 0.024 0.000 2.848 339 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.208 339 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.208 339 G C 1.020 175.927 174.900 0.011 0.000 1.152 339 G CA 1.057 46.166 45.100 0.015 0.000 0.789 339 G HN 0.985 nan 8.290 nan 0.000 0.531 340 D N 0.181 120.588 120.400 0.012 0.000 2.349 340 D HA -0.035 4.605 4.640 -0.000 0.000 0.215 340 D C 0.615 176.919 176.300 0.007 0.000 1.016 340 D CA -0.285 53.719 54.000 0.007 0.000 0.870 340 D CB -0.015 40.788 40.800 0.006 0.000 0.917 340 D HN -0.043 nan 8.370 nan 0.000 0.524 341 R N 1.222 121.729 120.500 0.011 0.000 2.522 341 R HA 0.095 4.435 4.340 -0.000 0.000 0.284 341 R C 0.775 177.079 176.300 0.006 0.000 1.032 341 R CA -0.212 55.895 56.100 0.011 0.000 1.049 341 R CB 0.128 30.439 30.300 0.019 0.000 0.956 341 R HN 0.346 nan 8.270 nan 0.000 0.422 342 M N 3.058 122.660 119.600 0.004 0.000 2.252 342 M HA -0.090 4.390 4.480 -0.000 0.000 0.333 342 M C -0.364 175.936 176.300 0.001 0.000 1.111 342 M CA 1.085 56.386 55.300 0.002 0.000 1.140 342 M CB 0.408 33.009 32.600 0.001 0.000 1.538 342 M HN 0.653 nan 8.290 nan 0.000 0.448 343 D N 1.337 121.737 120.400 -0.002 0.000 3.070 343 D HA -0.169 4.471 4.640 -0.000 0.000 0.210 343 D C -0.605 175.691 176.300 -0.007 0.000 1.103 343 D CA 0.705 54.703 54.000 -0.004 0.000 0.980 343 D CB -1.664 39.135 40.800 -0.002 0.000 1.100 343 D HN 0.566 nan 8.370 nan 0.000 0.423 344 L N 0.858 122.077 121.223 -0.007 0.000 2.426 344 L HA 0.096 4.436 4.340 -0.000 0.000 0.271 344 L C 1.954 178.814 176.870 -0.017 0.000 1.169 344 L CA 0.239 55.072 54.840 -0.013 0.000 0.836 344 L CB 0.544 42.596 42.059 -0.011 0.000 1.112 344 L HN -0.058 nan 8.230 nan 0.000 0.465 345 E N 1.309 121.494 120.200 -0.024 0.000 2.122 345 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 345 E C -0.135 176.451 176.600 -0.024 0.000 0.977 345 E CA 0.880 57.265 56.400 -0.024 0.000 0.820 345 E CB 0.292 29.975 29.700 -0.030 0.000 0.770 345 E HN 0.582 nan 8.360 nan 0.000 0.462 346 E N 0.672 120.855 120.200 -0.029 0.000 3.651 346 E HA 0.082 4.432 4.350 -0.000 0.000 0.220 346 E C -2.100 174.487 176.600 -0.023 0.000 1.222 346 E CA -1.230 55.154 56.400 -0.026 0.000 1.114 346 E CB 1.221 30.901 29.700 -0.034 0.000 1.278 346 E HN 0.082 nan 8.360 nan 0.000 0.412 347 P HA -0.204 nan 4.420 nan 0.000 0.218 347 P C 0.729 178.026 177.300 -0.006 0.000 1.148 347 P CA 1.223 64.318 63.100 -0.009 0.000 0.822 347 P CB 0.450 32.147 31.700 -0.005 0.000 0.784 348 E N 0.352 120.548 120.200 -0.007 0.000 2.106 348 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 348 E C 2.242 178.839 176.600 -0.005 0.000 0.984 348 E CA 0.876 57.274 56.400 -0.004 0.000 0.806 348 E CB -0.314 29.383 29.700 -0.005 0.000 0.750 348 E HN 0.292 nan 8.360 nan 0.000 0.458 349 K N 0.905 121.297 120.400 -0.013 0.000 2.097 349 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 349 K C 2.047 178.640 176.600 -0.012 0.000 1.050 349 K CA 0.826 57.103 56.287 -0.016 0.000 0.938 349 K CB 0.144 32.627 32.500 -0.029 0.000 0.718 349 K HN -0.036 nan 8.250 nan 0.000 0.442 350 V N 1.927 121.834 119.914 -0.012 0.000 2.295 350 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 350 V C 1.734 177.837 176.094 0.015 0.000 1.049 350 V CA 2.021 64.322 62.300 0.001 0.000 1.024 350 V CB -0.490 31.335 31.823 0.003 0.000 0.648 350 V HN 0.365 nan 8.190 nan 0.000 0.447 351 D N 0.005 120.412 120.400 0.012 0.000 2.133 351 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 351 D C 2.250 178.561 176.300 0.019 0.000 0.997 351 D CA 1.157 55.167 54.000 0.017 0.000 0.840 351 D CB -0.242 40.566 40.800 0.013 0.000 0.947 351 D HN 0.265 nan 8.370 nan 0.000 0.452 352 K N 0.340 120.747 120.400 0.012 0.000 2.147 352 K HA -0.030 4.290 4.320 -0.000 0.000 0.205 352 K C 2.318 178.928 176.600 0.016 0.000 1.049 352 K CA 0.244 56.538 56.287 0.012 0.000 0.936 352 K CB -0.414 32.089 32.500 0.005 0.000 0.722 352 K HN 0.281 nan 8.250 nan 0.000 0.446 353 L N 0.492 121.726 121.223 0.018 0.000 2.217 353 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 353 L C 2.688 179.579 176.870 0.035 0.000 1.107 353 L CA 0.860 55.716 54.840 0.026 0.000 0.783 353 L CB -0.215 41.864 42.059 0.033 0.000 0.919 353 L HN 0.274 nan 8.230 nan 0.000 0.442 354 Q N 0.245 120.068 119.800 0.038 0.000 2.172 354 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 354 Q C 1.851 177.879 176.000 0.047 0.000 0.964 354 Q CA 1.131 56.962 55.803 0.046 0.000 0.855 354 Q CB 0.183 28.950 28.738 0.047 0.000 0.918 354 Q HN 0.498 nan 8.270 nan 0.000 0.444 355 E N 0.542 120.766 120.200 0.039 0.000 2.048 355 E HA -0.221 4.128 4.350 -0.000 0.000 0.202 355 E C -0.905 175.718 176.600 0.039 0.000 1.021 355 E CA 1.883 58.307 56.400 0.040 0.000 0.825 355 E CB -0.716 29.002 29.700 0.029 0.000 0.756 355 E HN 0.498 nan 8.360 nan 0.000 0.454 356 P HA -0.131 nan 4.420 nan 0.000 0.221 356 P C 1.373 178.690 177.300 0.029 0.000 1.150 356 P CA 1.103 64.217 63.100 0.023 0.000 0.800 356 P CB -0.026 31.684 31.700 0.016 0.000 0.787 357 L N -1.141 120.105 121.223 0.039 0.000 2.056 357 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 357 L C 2.748 179.666 176.870 0.080 0.000 1.078 357 L CA 1.209 56.079 54.840 0.050 0.000 0.749 357 L CB -0.979 41.112 42.059 0.053 0.000 0.901 357 L HN -0.095 nan 8.230 nan 0.000 0.433 358 L N -0.562 120.722 121.223 0.103 0.000 2.056 358 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 358 L C 2.576 179.493 176.870 0.078 0.000 1.078 358 L CA 1.275 56.224 54.840 0.182 0.000 0.749 358 L CB -0.454 41.726 42.059 0.202 0.000 0.901 358 L HN 0.261 nan 8.230 nan 0.000 0.433 359 E N 0.122 120.334 120.200 0.020 0.000 2.077 359 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 359 E C 2.314 178.872 176.600 -0.070 0.000 0.989 359 E CA 1.151 57.520 56.400 -0.052 0.000 0.800 359 E CB -0.223 29.464 29.700 -0.020 0.000 0.746 359 E HN 0.511 nan 8.360 nan 0.000 0.452 360 A N 1.424 124.236 122.820 -0.013 0.000 1.902 360 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 360 A C 2.198 179.795 177.584 0.023 0.000 1.181 360 A CA 1.155 53.196 52.037 0.008 0.000 0.623 360 A CB -0.547 18.463 19.000 0.017 0.000 0.818 360 A HN 0.222 nan 8.150 nan 0.000 0.443 361 L N -0.265 120.978 121.223 0.034 0.000 2.056 361 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 361 L C 2.427 179.262 176.870 -0.060 0.000 1.078 361 L CA 2.337 57.235 54.840 0.097 0.000 0.749 361 L CB -0.602 41.611 42.059 0.257 0.000 0.901 361 L HN 0.467 nan 8.230 nan 0.000 0.433 362 R N -0.897 119.289 120.500 -0.524 0.000 2.066 362 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 362 R C 2.325 178.425 176.300 -0.333 0.000 1.131 362 R CA 1.814 57.353 56.100 -0.935 0.000 0.955 362 R CB -0.485 28.978 30.300 -1.396 0.000 0.851 362 R HN 0.417 nan 8.270 nan 0.000 0.432 363 L N 0.144 121.249 121.223 -0.196 0.000 1.989 363 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 363 L C 2.113 178.970 176.870 -0.022 0.000 1.071 363 L CA 1.901 56.691 54.840 -0.083 0.000 0.749 363 L CB -0.800 41.240 42.059 -0.033 0.000 0.890 363 L HN 0.248 nan 8.230 nan 0.000 0.431 364 Y N -0.065 120.195 120.300 -0.068 0.000 2.145 364 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 364 Y C 2.382 178.274 175.900 -0.013 0.000 1.145 364 Y CA 2.004 60.088 58.100 -0.026 0.000 1.148 364 Y CB -0.495 37.961 38.460 -0.006 0.000 0.981 364 Y HN 0.282 nan 8.280 nan 0.000 0.507 365 A N 0.465 123.348 122.820 0.104 0.000 1.902 365 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 365 A C 2.254 179.819 177.584 -0.032 0.000 1.181 365 A CA 1.794 53.870 52.037 0.064 0.000 0.623 365 A CB -0.566 18.542 19.000 0.180 0.000 0.818 365 A HN 0.541 nan 8.150 nan 0.000 0.443 366 R N -1.163 119.308 120.500 -0.048 0.000 2.090 366 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 366 R C 2.482 178.733 176.300 -0.081 0.000 1.110 366 R CA 1.335 57.408 56.100 -0.045 0.000 0.973 366 R CB -0.244 30.027 30.300 -0.047 0.000 0.869 366 R HN 0.577 nan 8.270 nan 0.000 0.440 367 R N 0.961 121.383 120.500 -0.130 0.000 2.075 367 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 367 R C 2.275 178.464 176.300 -0.185 0.000 1.126 367 R CA 1.408 57.418 56.100 -0.149 0.000 0.963 367 R CB -0.047 30.152 30.300 -0.168 0.000 0.858 367 R HN 0.036 nan 8.270 nan 0.000 0.435 368 R N 0.013 120.344 120.500 -0.280 0.000 2.090 368 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 368 R C 0.215 176.443 176.300 -0.120 0.000 1.110 368 R CA 1.185 57.135 56.100 -0.250 0.000 0.973 368 R CB 0.280 30.363 30.300 -0.362 0.000 0.869 368 R HN 0.065 nan 8.270 nan 0.000 0.440 369 R N 0.007 120.457 120.500 -0.084 0.000 2.639 369 R HA 0.205 4.545 4.340 -0.000 0.000 0.273 369 R C -2.162 174.123 176.300 -0.025 0.000 1.732 369 R CA -1.369 54.707 56.100 -0.039 0.000 1.586 369 R CB 1.708 32.000 30.300 -0.013 0.000 1.263 369 R HN 0.206 nan 8.270 nan 0.000 0.615 370 P HA -0.160 nan 4.420 nan 0.000 0.222 370 P C 0.936 178.228 177.300 -0.013 0.000 1.147 370 P CA 1.215 64.302 63.100 -0.022 0.000 0.790 370 P CB 0.375 32.058 31.700 -0.029 0.000 0.780 371 S N -1.965 113.725 115.700 -0.017 0.000 2.593 371 S HA 0.073 4.543 4.470 -0.000 0.000 0.217 371 S C 0.943 175.529 174.600 -0.024 0.000 0.966 371 S CA -0.202 57.986 58.200 -0.021 0.000 0.914 371 S CB -0.571 62.615 63.200 -0.024 0.000 0.776 371 S HN 0.182 nan 8.310 nan 0.000 0.523 372 Q N 1.548 121.345 119.800 -0.005 0.000 2.943 372 Q HA 0.265 4.605 4.340 -0.000 0.000 0.327 372 Q C -2.202 173.834 176.000 0.060 0.000 0.937 372 Q CA -1.847 53.959 55.803 0.006 0.000 0.914 372 Q CB 1.563 30.310 28.738 0.016 0.000 1.339 372 Q HN 0.331 nan 8.270 nan 0.000 0.417 373 P HA -0.189 nan 4.420 nan 0.000 0.228 373 P C 0.340 177.847 177.300 0.344 0.000 1.151 373 P CA 1.148 64.348 63.100 0.167 0.000 0.770 373 P CB 0.126 31.912 31.700 0.142 0.000 0.786 374 Y N -1.623 118.709 120.300 0.054 0.000 2.490 374 Y HA 0.068 4.618 4.550 -0.000 0.000 0.281 374 Y C 2.484 178.420 175.900 0.061 0.000 1.174 374 Y CA -0.704 57.428 58.100 0.053 0.000 1.295 374 Y CB -0.091 38.386 38.460 0.028 0.000 1.062 374 Y HN -0.113 nan 8.280 nan 0.000 0.522 375 M N 0.280 120.018 119.600 0.230 0.000 2.065 375 M HA -0.252 4.228 4.480 -0.000 0.000 0.259 375 M C 1.887 178.298 176.300 0.185 0.000 1.069 375 M CA 1.789 57.190 55.300 0.169 0.000 1.110 375 M CB -1.008 31.678 32.600 0.143 0.000 1.328 375 M HN 0.355 nan 8.290 nan 0.000 0.405 376 F N 1.577 121.564 119.950 0.063 0.000 2.069 376 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 376 F C -0.809 175.003 175.800 0.020 0.000 1.113 376 F CA 1.792 59.818 58.000 0.044 0.000 1.214 376 F CB -1.422 37.604 39.000 0.043 0.000 0.978 376 F HN 0.194 nan 8.300 nan 0.000 0.474 377 P HA -0.147 nan 4.420 nan 0.000 0.219 377 P C 1.131 178.304 177.300 -0.211 0.000 1.150 377 P CA 1.573 64.490 63.100 -0.305 0.000 0.814 377 P CB -0.263 31.307 31.700 -0.217 0.000 0.787 378 R N -0.709 119.736 120.500 -0.092 0.000 2.075 378 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 378 R C 2.672 178.933 176.300 -0.065 0.000 1.126 378 R CA 1.471 57.541 56.100 -0.050 0.000 0.963 378 R CB -0.652 29.658 30.300 0.017 0.000 0.858 378 R HN 0.210 nan 8.270 nan 0.000 0.435 379 M N 0.374 119.933 119.600 -0.068 0.000 2.117 379 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 379 M C 2.172 178.407 176.300 -0.108 0.000 1.065 379 M CA 1.618 56.885 55.300 -0.055 0.000 1.114 379 M CB -0.244 32.358 32.600 0.004 0.000 1.361 379 M HN 0.146 nan 8.290 nan 0.000 0.408 380 L N -0.408 120.667 121.223 -0.247 0.000 2.083 380 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 380 L C 2.441 179.232 176.870 -0.132 0.000 1.083 380 L CA 1.158 55.854 54.840 -0.241 0.000 0.752 380 L CB -0.568 41.241 42.059 -0.417 0.000 0.899 380 L HN 0.427 nan 8.230 nan 0.000 0.433 381 M N -0.853 118.677 119.600 -0.118 0.000 2.460 381 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 381 M C 1.891 178.189 176.300 -0.003 0.000 1.071 381 M CA 1.076 56.340 55.300 -0.061 0.000 1.096 381 M CB -0.224 32.338 32.600 -0.062 0.000 1.408 381 M HN 0.063 nan 8.290 nan 0.000 0.463 382 K N 0.821 121.230 120.400 0.016 0.000 2.283 382 K HA 0.042 4.361 4.320 -0.000 0.000 0.202 382 K C 1.660 178.330 176.600 0.117 0.000 1.048 382 K CA 1.009 57.364 56.287 0.114 0.000 0.948 382 K CB -0.365 32.204 32.500 0.115 0.000 0.742 382 K HN 0.444 nan 8.250 nan 0.000 0.458 383 I N 0.906 121.498 120.570 0.037 0.000 2.226 383 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 383 I C 1.929 178.046 176.117 -0.001 0.000 1.100 383 I CA 1.357 62.665 61.300 0.013 0.000 1.374 383 I CB -0.617 37.377 38.000 -0.010 0.000 1.057 383 I HN 0.101 nan 8.210 nan 0.000 0.413 384 T N -0.037 114.517 114.554 0.001 0.000 2.746 384 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 384 T C 1.482 176.179 174.700 -0.004 0.000 1.039 384 T CA 1.469 63.565 62.100 -0.006 0.000 1.142 384 T CB -0.329 68.535 68.868 -0.006 0.000 0.866 384 T HN 0.291 nan 8.240 nan 0.000 0.444 385 D N 1.202 121.626 120.400 0.039 0.000 2.097 385 D HA -0.015 4.625 4.640 -0.000 0.000 0.195 385 D C 2.147 178.365 176.300 -0.136 0.000 0.989 385 D CA 0.705 54.736 54.000 0.051 0.000 0.827 385 D CB -0.508 40.471 40.800 0.299 0.000 0.966 385 D HN 0.277 nan 8.370 nan 0.000 0.456 386 L N 0.430 121.547 121.223 -0.176 0.000 2.042 386 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 386 L C 2.587 179.333 176.870 -0.207 0.000 1.076 386 L CA 1.207 55.845 54.840 -0.338 0.000 0.749 386 L CB -0.188 41.765 42.059 -0.177 0.000 0.893 386 L HN -0.002 nan 8.230 nan 0.000 0.432 387 R N -0.505 119.928 120.500 -0.111 0.000 2.120 387 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 387 R C 2.288 178.539 176.300 -0.081 0.000 1.123 387 R CA 1.172 57.225 56.100 -0.078 0.000 0.975 387 R CB -0.615 29.659 30.300 -0.045 0.000 0.866 387 R HN 0.448 nan 8.270 nan 0.000 0.446 388 G N 1.161 109.910 108.800 -0.085 0.000 2.402 388 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 388 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 388 G C 1.337 176.185 174.900 -0.087 0.000 1.162 388 G CA 0.266 45.326 45.100 -0.067 0.000 0.777 388 G HN 0.179 nan 8.290 nan 0.000 0.539 389 I N 0.597 121.074 120.570 -0.156 0.000 2.439 389 I HA -0.004 4.166 4.170 -0.000 0.000 0.251 389 I C 2.832 178.876 176.117 -0.121 0.000 1.139 389 I CA 1.387 62.590 61.300 -0.163 0.000 1.438 389 I CB -0.064 37.739 38.000 -0.329 0.000 1.085 389 I HN 0.170 nan 8.210 nan 0.000 0.427 390 S N -0.884 114.740 115.700 -0.127 0.000 2.383 390 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 390 S C 2.069 176.635 174.600 -0.056 0.000 1.026 390 S CA 2.018 60.168 58.200 -0.084 0.000 0.981 390 S CB -0.425 62.728 63.200 -0.078 0.000 0.818 390 S HN 0.548 nan 8.310 nan 0.000 0.472 391 T N 2.025 116.547 114.554 -0.053 0.000 2.708 391 T HA -0.044 4.306 4.350 -0.000 0.000 0.266 391 T C 1.771 176.451 174.700 -0.034 0.000 1.037 391 T CA 1.355 63.433 62.100 -0.037 0.000 1.146 391 T CB -0.225 68.624 68.868 -0.033 0.000 0.865 391 T HN 0.455 nan 8.240 nan 0.000 0.435 392 K N 0.422 120.801 120.400 -0.036 0.000 2.148 392 K HA 0.001 4.321 4.320 -0.000 0.000 0.204 392 K C 2.552 179.131 176.600 -0.035 0.000 1.050 392 K CA 0.998 57.268 56.287 -0.028 0.000 0.942 392 K CB -0.328 32.160 32.500 -0.019 0.000 0.724 392 K HN 0.364 nan 8.250 nan 0.000 0.446 393 G N 1.097 109.871 108.800 -0.043 0.000 2.408 393 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 393 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 393 G C 1.583 176.453 174.900 -0.049 0.000 1.150 393 G CA 0.835 45.902 45.100 -0.056 0.000 0.776 393 G HN 0.335 nan 8.290 nan 0.000 0.542 394 A N 0.972 123.771 122.820 -0.036 0.000 1.930 394 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 394 A C 2.144 179.709 177.584 -0.032 0.000 1.175 394 A CA 1.725 53.745 52.037 -0.028 0.000 0.627 394 A CB -0.281 18.706 19.000 -0.021 0.000 0.815 394 A HN 0.450 nan 8.150 nan 0.000 0.443 395 E N -0.730 119.450 120.200 -0.033 0.000 2.106 395 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 395 E C 2.221 178.793 176.600 -0.046 0.000 0.984 395 E CA 1.205 57.584 56.400 -0.034 0.000 0.806 395 E CB -0.147 29.536 29.700 -0.028 0.000 0.750 395 E HN 0.466 nan 8.360 nan 0.000 0.458 396 R N 1.531 121.998 120.500 -0.055 0.000 2.115 396 R HA -0.045 4.295 4.340 -0.000 0.000 0.230 396 R C 1.976 178.220 176.300 -0.092 0.000 1.111 396 R CA 1.516 57.570 56.100 -0.077 0.000 0.976 396 R CB -0.656 29.588 30.300 -0.093 0.000 0.870 396 R HN 0.137 nan 8.270 nan 0.000 0.445 397 A N 0.540 123.317 122.820 -0.072 0.000 1.972 397 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 397 A C 2.241 179.781 177.584 -0.074 0.000 1.169 397 A CA 1.585 53.584 52.037 -0.064 0.000 0.635 397 A CB -0.570 18.418 19.000 -0.020 0.000 0.810 397 A HN 0.384 nan 8.150 nan 0.000 0.446 398 I N 0.218 120.752 120.570 -0.059 0.000 2.179 398 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 398 I C 2.893 178.966 176.117 -0.073 0.000 1.088 398 I CA 1.906 63.173 61.300 -0.055 0.000 1.357 398 I CB -0.651 37.324 38.000 -0.041 0.000 1.051 398 I HN 0.553 nan 8.210 nan 0.000 0.409 399 T N -0.354 114.152 114.554 -0.080 0.000 2.812 399 T HA -0.140 4.210 4.350 -0.000 0.000 0.264 399 T C 1.889 176.511 174.700 -0.130 0.000 1.042 399 T CA 0.652 62.698 62.100 -0.089 0.000 1.140 399 T CB -0.661 68.160 68.868 -0.078 0.000 0.870 399 T HN 0.159 nan 8.240 nan 0.000 0.445 400 L N 1.369 122.490 121.223 -0.170 0.000 2.079 400 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 400 L C 2.440 179.134 176.870 -0.293 0.000 1.081 400 L CA 1.648 56.326 54.840 -0.270 0.000 0.752 400 L CB -0.726 41.135 42.059 -0.330 0.000 0.896 400 L HN 0.215 nan 8.230 nan 0.000 0.433 401 K N -1.207 119.071 120.400 -0.204 0.000 2.152 401 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 401 K C 1.864 178.382 176.600 -0.137 0.000 1.048 401 K CA 1.787 57.979 56.287 -0.158 0.000 0.933 401 K CB -0.240 32.207 32.500 -0.088 0.000 0.721 401 K HN 0.410 nan 8.250 nan 0.000 0.447 402 M N 0.003 119.528 119.600 -0.124 0.000 2.595 402 M HA -0.046 4.434 4.480 -0.000 0.000 0.248 402 M C 0.954 177.188 176.300 -0.111 0.000 1.119 402 M CA 1.099 56.341 55.300 -0.096 0.000 1.079 402 M CB 0.227 32.782 32.600 -0.075 0.000 1.472 402 M HN 0.107 nan 8.290 nan 0.000 0.501 403 E N 0.868 120.970 120.200 -0.163 0.000 2.431 403 E HA 0.162 4.512 4.350 -0.000 0.000 0.200 403 E C 0.593 177.075 176.600 -0.196 0.000 0.995 403 E CA 0.038 56.337 56.400 -0.168 0.000 0.915 403 E CB 0.455 30.038 29.700 -0.194 0.000 0.930 403 E HN 0.515 nan 8.360 nan 0.000 0.496 404 I N -1.215 119.202 120.570 -0.255 0.000 2.566 404 I HA 0.282 4.452 4.170 -0.000 0.000 0.303 404 I C -1.550 174.513 176.117 -0.090 0.000 0.983 404 I CA -2.093 59.065 61.300 -0.236 0.000 1.235 404 I CB 0.934 38.679 38.000 -0.426 0.000 1.386 404 I HN -0.246 nan 8.210 nan 0.000 0.494 405 P HA 0.036 nan 4.420 nan 0.000 0.217 405 P C 0.608 177.920 177.300 0.020 0.000 1.150 405 P CA 1.026 64.132 63.100 0.009 0.000 0.832 405 P CB 0.149 31.871 31.700 0.036 0.000 0.787 406 G N -0.148 108.680 108.800 0.047 0.000 3.140 406 G HA2 0.552 4.512 3.960 -0.000 0.000 0.271 406 G HA3 0.552 4.512 3.960 -0.000 0.000 0.271 406 G C -2.926 172.009 174.900 0.058 0.000 1.370 406 G CA -1.267 43.863 45.100 0.050 0.000 1.014 406 G HN -0.066 nan 8.290 nan 0.000 0.541 407 P HA 0.220 nan 4.420 nan 0.000 0.274 407 P C -0.076 177.298 177.300 0.124 0.000 1.237 407 P CA -0.162 62.977 63.100 0.064 0.000 0.793 407 P CB 0.942 32.669 31.700 0.045 0.000 0.977 408 M N 1.550 121.234 119.600 0.140 0.000 2.232 408 M HA 0.181 4.661 4.480 -0.000 0.000 0.321 408 M C -1.876 174.506 176.300 0.136 0.000 1.101 408 M CA -1.308 54.135 55.300 0.239 0.000 1.181 408 M CB -0.529 32.212 32.600 0.235 0.000 1.432 408 M HN 0.213 nan 8.290 nan 0.000 0.457 409 P HA -0.052 nan 4.420 nan 0.000 0.265 409 P C -1.964 175.347 177.300 0.019 0.000 1.187 409 P CA -0.628 62.481 63.100 0.017 0.000 0.766 409 P CB -0.113 31.552 31.700 -0.058 0.000 0.820 410 P HA -0.160 nan 4.420 nan 0.000 0.216 410 P C 1.312 178.615 177.300 0.005 0.000 1.153 410 P CA 1.711 64.817 63.100 0.009 0.000 0.858 410 P CB -0.053 31.650 31.700 0.005 0.000 0.789 411 L N -1.302 119.917 121.223 -0.006 0.000 2.201 411 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 411 L C 2.781 179.649 176.870 -0.004 0.000 1.105 411 L CA 1.023 55.859 54.840 -0.007 0.000 0.775 411 L CB -0.654 41.395 42.059 -0.017 0.000 0.913 411 L HN -0.097 nan 8.230 nan 0.000 0.440 412 I N -0.313 120.253 120.570 -0.005 0.000 2.286 412 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 412 I C 2.700 178.832 176.117 0.025 0.000 1.104 412 I CA 1.076 62.381 61.300 0.009 0.000 1.397 412 I CB -0.209 37.806 38.000 0.024 0.000 1.072 412 I HN 0.198 nan 8.210 nan 0.000 0.417 413 R N 0.481 120.998 120.500 0.028 0.000 2.096 413 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 413 R C 2.167 178.477 176.300 0.018 0.000 1.127 413 R CA 1.042 57.157 56.100 0.026 0.000 0.968 413 R CB -0.277 30.038 30.300 0.026 0.000 0.861 413 R HN 0.330 nan 8.270 nan 0.000 0.440 414 E N 0.775 120.984 120.200 0.015 0.000 2.085 414 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 414 E C 1.885 178.494 176.600 0.016 0.000 0.994 414 E CA 1.272 57.681 56.400 0.015 0.000 0.801 414 E CB -0.180 29.529 29.700 0.015 0.000 0.743 414 E HN 0.369 nan 8.360 nan 0.000 0.453 415 M N 0.199 119.807 119.600 0.015 0.000 2.175 415 M HA -0.107 4.372 4.480 -0.000 0.000 0.264 415 M C 1.919 178.227 176.300 0.012 0.000 1.063 415 M CA 1.241 56.550 55.300 0.014 0.000 1.119 415 M CB 0.035 32.642 32.600 0.011 0.000 1.377 415 M HN 0.018 nan 8.290 nan 0.000 0.415 416 L N -0.124 121.107 121.223 0.013 0.000 2.376 416 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 416 L C 1.402 178.276 176.870 0.007 0.000 1.133 416 L CA 0.195 55.041 54.840 0.009 0.000 0.816 416 L CB -0.600 41.466 42.059 0.012 0.000 0.933 416 L HN 0.431 nan 8.230 nan 0.000 0.449 417 E N 0.000 120.205 120.200 0.009 0.000 2.725 417 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 417 E CA 0.000 56.404 56.400 0.007 0.000 0.976 417 E CB 0.000 29.705 29.700 0.008 0.000 0.812 417 E HN 0.000 nan 8.360 nan 0.000 0.440