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 2lbd_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 IREMLENP 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 0.002 0.000 1.165 182 L CA 0.000 54.841 54.840 0.001 0.000 0.813 182 L CB 0.000 42.060 42.059 0.002 0.000 0.961 183 S N 2.829 118.530 115.700 0.002 0.000 2.371 183 S HA -0.024 nan 4.470 nan 0.000 0.224 183 S C -0.097 174.507 174.600 0.008 0.000 1.029 183 S CA 4.207 62.409 58.200 0.004 0.000 0.978 183 S CB -1.730 61.472 63.200 0.003 0.000 0.833 183 S HN 0.443 8.754 8.310 0.002 0.000 0.466 184 P HA -0.112 nan 4.420 nan 0.000 0.217 184 P C 1.023 178.328 177.300 0.009 0.000 1.150 184 P CA 2.595 65.700 63.100 0.009 0.000 0.832 184 P CB -0.399 31.305 31.700 0.007 0.000 0.787 185 Q N -1.622 118.182 119.800 0.006 0.000 2.050 185 Q HA -0.166 nan 4.340 nan 0.000 0.202 185 Q C 2.764 178.767 176.000 0.006 0.000 0.980 185 Q CA 2.927 58.733 55.803 0.005 0.000 0.840 185 Q CB -1.191 27.549 28.738 0.004 0.000 0.898 185 Q HN 0.355 8.619 8.270 0.005 0.009 0.424 186 L N -1.428 119.799 121.223 0.007 0.000 2.083 186 L HA -0.421 nan 4.340 nan 0.000 0.209 186 L C 2.557 179.436 176.870 0.015 0.000 1.083 186 L CA 2.826 57.671 54.840 0.009 0.000 0.752 186 L CB -0.225 41.839 42.059 0.008 0.000 0.899 186 L HN -0.197 8.036 8.230 0.006 0.000 0.433 187 E N -1.481 118.731 120.200 0.019 0.000 2.110 187 E HA -0.341 nan 4.350 nan 0.000 0.193 187 E C 2.876 179.487 176.600 0.019 0.000 0.988 187 E CA 3.070 59.487 56.400 0.028 0.000 0.804 187 E CB -0.640 29.078 29.700 0.029 0.000 0.745 187 E HN 0.132 8.401 8.360 0.016 0.100 0.458 188 E N 0.125 120.332 120.200 0.011 0.000 2.152 188 E HA -0.206 nan 4.350 nan 0.000 0.192 188 E C 2.514 179.114 176.600 -0.001 0.000 0.983 188 E CA 2.366 58.770 56.400 0.006 0.000 0.818 188 E CB -0.060 29.643 29.700 0.006 0.000 0.758 188 E HN -0.298 8.068 8.360 0.011 0.000 0.467 189 L N 0.349 121.570 121.223 -0.003 0.000 2.083 189 L HA -0.303 nan 4.340 nan 0.000 0.209 189 L C 1.682 178.540 176.870 -0.019 0.000 1.083 189 L CA 3.316 58.150 54.840 -0.010 0.000 0.752 189 L CB -0.105 41.951 42.059 -0.005 0.000 0.899 189 L HN -0.273 7.958 8.230 0.002 0.000 0.433 190 I N -1.627 118.930 120.570 -0.022 0.000 2.179 190 I HA -0.628 nan 4.170 nan 0.000 0.242 190 I C 1.801 177.880 176.117 -0.064 0.000 1.088 190 I CA 4.518 65.782 61.300 -0.059 0.000 1.357 190 I CB -0.304 37.665 38.000 -0.052 0.000 1.051 190 I HN -0.384 7.815 8.210 -0.008 0.006 0.409 191 T N 2.369 116.907 114.554 -0.027 0.000 2.737 191 T HA -0.321 nan 4.350 nan 0.000 0.265 191 T C 1.943 176.642 174.700 -0.001 0.000 1.038 191 T CA 5.016 67.109 62.100 -0.012 0.000 1.144 191 T CB -0.593 68.278 68.868 0.005 0.000 0.866 191 T HN -0.531 7.631 8.240 -0.013 0.070 0.434 192 K N 1.469 121.866 120.400 -0.004 0.000 1.991 192 K HA -0.329 nan 4.320 nan 0.000 0.212 192 K C 1.950 178.553 176.600 0.004 0.000 1.049 192 K CA 3.850 60.135 56.287 -0.003 0.000 0.932 192 K CB -0.239 32.252 32.500 -0.015 0.000 0.717 192 K HN -0.053 8.193 8.250 -0.008 0.000 0.441 193 V N -0.015 119.894 119.914 -0.008 0.000 2.282 193 V HA -0.450 nan 4.120 nan 0.000 0.249 193 V C 1.913 178.081 176.094 0.125 0.000 1.057 193 V CA 4.654 66.968 62.300 0.022 0.000 1.032 193 V CB -1.028 30.798 31.823 0.005 0.000 0.645 193 V HN 0.054 8.232 8.190 -0.021 0.000 0.447 194 S N -0.852 114.880 115.700 0.054 0.000 2.359 194 S HA -0.403 nan 4.470 nan 0.000 0.223 194 S C 2.129 176.811 174.600 0.136 0.000 1.039 194 S CA 4.089 62.328 58.200 0.065 0.000 1.042 194 S CB -0.439 62.745 63.200 -0.027 0.000 0.915 194 S HN -0.080 8.229 8.310 -0.003 0.000 0.439 195 K N 0.191 120.647 120.400 0.093 0.000 2.057 195 K HA -0.255 nan 4.320 nan 0.000 0.207 195 K C 2.270 178.946 176.600 0.126 0.000 1.049 195 K CA 2.107 58.447 56.287 0.089 0.000 0.931 195 K CB -0.715 31.816 32.500 0.052 0.000 0.714 195 K HN -0.187 8.099 8.250 0.059 0.000 0.440 196 A N -0.798 122.115 122.820 0.155 0.000 1.902 196 A HA -0.249 nan 4.320 nan 0.000 0.217 196 A C 2.249 180.064 177.584 0.386 0.000 1.181 196 A CA 3.143 55.307 52.037 0.213 0.000 0.623 196 A CB -0.793 18.272 19.000 0.108 0.000 0.818 196 A HN 0.126 8.349 8.150 0.122 0.000 0.443 197 H N -0.390 118.894 119.070 0.357 0.000 2.326 197 H HA -0.369 nan 4.556 nan 0.000 0.301 197 H C 2.271 177.661 175.328 0.103 0.000 1.081 197 H CA 3.747 59.884 56.048 0.147 0.000 1.334 197 H CB 0.188 29.982 29.762 0.053 0.000 1.385 197 H HN 0.027 8.605 8.280 0.503 0.003 0.504 198 Q N -1.904 117.952 119.800 0.094 0.000 2.061 198 Q HA -0.386 nan 4.340 nan 0.000 0.204 198 Q C 3.332 179.318 176.000 -0.023 0.000 0.984 198 Q CA 3.205 59.017 55.803 0.015 0.000 0.846 198 Q CB -0.003 28.776 28.738 0.068 0.000 0.902 198 Q HN 0.097 8.495 8.270 0.215 0.000 0.421 199 E N -1.129 119.085 120.200 0.023 0.000 2.204 199 E HA -0.225 nan 4.350 nan 0.000 0.195 199 E C 1.501 178.110 176.600 0.014 0.000 0.990 199 E CA 2.538 58.951 56.400 0.021 0.000 0.821 199 E CB 0.011 29.736 29.700 0.042 0.000 0.750 199 E HN 0.165 8.562 8.360 0.062 0.000 0.477 200 T N -6.451 108.110 114.554 0.013 0.000 3.054 200 T HA 0.126 nan 4.350 nan 0.000 0.255 200 T C -0.929 173.792 174.700 0.034 0.000 1.035 200 T CA -0.282 61.831 62.100 0.020 0.000 0.941 200 T CB 1.154 70.059 68.868 0.061 0.000 1.026 200 T HN -0.440 7.667 8.240 0.007 0.137 0.533 201 F N 2.356 122.128 119.950 -0.297 0.000 3.287 201 F HA 0.309 nan 4.527 nan 0.000 0.379 201 F C -3.284 172.363 175.800 -0.254 0.000 1.268 201 F CA -2.799 55.003 58.000 -0.330 0.000 1.220 201 F CB 2.245 40.900 39.000 -0.576 0.000 1.687 201 F HN -0.581 7.499 8.300 -0.089 0.167 0.648 202 P HA 0.071 nan 4.420 nan 0.000 0.268 202 P C -1.093 175.934 177.300 -0.454 0.000 1.204 202 P CA -0.192 62.703 63.100 -0.341 0.000 0.768 202 P CB 0.432 31.971 31.700 -0.269 0.000 0.842 203 S N 3.771 119.335 115.700 -0.227 0.000 2.603 203 S HA 0.004 nan 4.470 nan 0.000 0.268 203 S C 1.222 175.724 174.600 -0.164 0.000 1.317 203 S CA -0.289 57.816 58.200 -0.159 0.000 1.012 203 S CB 0.700 63.875 63.200 -0.041 0.000 0.926 203 S HN 0.031 8.253 8.310 -0.148 0.000 0.539 204 L N 2.224 123.371 121.223 -0.126 0.000 2.043 204 L HA -0.265 nan 4.340 nan 0.000 0.212 204 L C 1.606 178.433 176.870 -0.072 0.000 1.075 204 L CA 2.570 57.348 54.840 -0.102 0.000 0.752 204 L CB -0.553 41.465 42.059 -0.069 0.000 0.891 204 L HN 0.613 8.787 8.230 -0.094 0.000 0.432 205 C N -2.987 116.281 119.300 -0.053 0.000 2.419 205 C HA -0.218 nan 4.460 nan 0.000 0.281 205 C C 1.496 176.465 174.990 -0.035 0.000 1.336 205 C CA 1.147 60.144 59.018 -0.036 0.000 1.770 205 C CB -1.934 25.793 27.740 -0.023 0.000 1.929 205 C HN 0.236 8.417 8.230 -0.050 0.019 0.509 206 Q N -0.255 119.516 119.800 -0.050 0.000 2.425 206 Q HA -0.052 nan 4.340 nan 0.000 0.204 206 Q C -0.553 175.422 176.000 -0.042 0.000 0.933 206 Q CA 0.685 56.461 55.803 -0.044 0.000 0.939 206 Q CB 0.577 29.281 28.738 -0.057 0.000 1.044 206 Q HN -0.448 7.633 8.270 -0.068 0.149 0.513 207 L N -0.081 121.112 121.223 -0.049 0.000 2.292 207 L HA 0.113 nan 4.340 nan 0.000 0.284 207 L C 0.252 177.124 176.870 0.004 0.000 1.065 207 L CA -0.729 54.093 54.840 -0.030 0.000 0.806 207 L CB 0.426 42.454 42.059 -0.052 0.000 1.175 207 L HN -0.479 7.531 8.230 -0.058 0.184 0.431 208 G N 3.199 112.018 108.800 0.033 0.000 2.519 208 G HA2 -0.013 nan 3.960 nan 0.000 0.306 208 G HA3 -0.013 nan 3.960 nan 0.000 0.306 208 G C -1.106 173.861 174.900 0.111 0.000 0.965 208 G CA -0.477 44.659 45.100 0.060 0.000 1.291 208 G HN 0.145 8.454 8.290 0.032 0.000 0.450 209 K N 3.934 124.378 120.400 0.073 0.000 2.350 209 K HA -0.014 nan 4.320 nan 0.000 0.279 209 K C -1.029 175.651 176.600 0.134 0.000 1.027 209 K CA 0.726 57.048 56.287 0.058 0.000 0.969 209 K CB 0.765 33.271 32.500 0.009 0.000 0.954 209 K HN -0.134 8.143 8.250 0.044 0.000 0.474 210 Y N 1.170 121.489 120.300 0.032 0.000 2.588 210 Y HA 0.359 nan 4.550 nan 0.000 0.343 210 Y C -2.430 173.497 175.900 0.045 0.000 1.065 210 Y CA -1.865 56.254 58.100 0.031 0.000 1.038 210 Y CB 2.220 40.693 38.460 0.022 0.000 1.297 210 Y HN 0.129 8.193 8.280 -0.199 0.097 0.467 211 T N -4.147 110.459 114.554 0.086 0.000 2.807 211 T HA 0.568 nan 4.350 nan 0.000 0.277 211 T C -1.488 173.284 174.700 0.119 0.000 1.006 211 T CA -2.016 60.092 62.100 0.013 0.000 1.006 211 T CB 2.319 71.212 68.868 0.042 0.000 1.274 211 T HN -0.145 8.242 8.240 0.245 0.000 0.569 212 T N 0.153 114.752 114.554 0.074 0.000 2.900 212 T HA 0.325 nan 4.350 nan 0.000 0.303 212 T C -1.037 173.703 174.700 0.067 0.000 1.142 212 T CA -1.189 60.966 62.100 0.093 0.000 1.007 212 T CB 1.100 70.020 68.868 0.087 0.000 1.156 212 T HN 0.205 8.471 8.240 0.045 0.000 0.490 213 N N 1.190 119.928 118.700 0.064 0.000 2.299 213 N HA 0.038 nan 4.740 nan 0.000 0.187 213 N C 0.400 175.941 175.510 0.052 0.000 1.099 213 N CA 0.130 53.213 53.050 0.054 0.000 0.867 213 N CB -0.024 38.492 38.487 0.048 0.000 0.974 213 N HN 0.224 8.645 8.380 0.068 0.000 0.477 214 S N 2.977 118.709 115.700 0.054 0.000 2.563 214 S HA -0.215 nan 4.470 nan 0.000 0.294 214 S C 0.089 174.717 174.600 0.048 0.000 1.279 214 S CA 1.707 59.938 58.200 0.051 0.000 1.069 214 S CB 0.093 63.325 63.200 0.053 0.000 0.828 214 S HN -0.787 7.503 8.310 0.058 0.055 0.497 215 S N 4.612 120.338 115.700 0.043 0.000 3.252 215 S HA -0.346 nan 4.470 nan 0.000 0.349 215 S C -0.418 174.200 174.600 0.030 0.000 0.899 215 S CA 1.284 59.502 58.200 0.029 0.000 1.273 215 S CB -1.090 62.110 63.200 0.001 0.000 0.868 215 S HN 0.593 8.930 8.310 0.045 0.000 0.472 216 A N -2.102 120.745 122.820 0.046 0.000 2.072 216 A HA -0.077 nan 4.320 nan 0.000 0.216 216 A C 0.722 178.336 177.584 0.050 0.000 1.156 216 A CA 1.509 53.573 52.037 0.044 0.000 0.701 216 A CB 0.238 19.265 19.000 0.045 0.000 0.816 216 A HN -0.742 7.406 8.150 0.051 0.032 0.458 217 D N -1.271 119.176 120.400 0.078 0.000 2.212 217 D HA -0.251 nan 4.640 nan 0.000 0.197 217 D C -0.110 176.292 176.300 0.170 0.000 1.004 217 D CA 2.462 56.539 54.000 0.128 0.000 0.864 217 D CB 0.473 41.398 40.800 0.208 0.000 1.027 217 D HN 0.399 8.777 8.370 0.077 0.038 0.455 218 H N -3.399 115.664 119.070 -0.011 0.000 2.960 218 H HA 0.231 nan 4.556 nan 0.000 0.323 218 H C -1.491 173.817 175.328 -0.034 0.000 1.326 218 H CA -1.110 54.917 56.048 -0.035 0.000 1.124 218 H CB 1.504 31.245 29.762 -0.035 0.000 1.853 218 H HN -0.425 7.960 8.280 0.175 0.000 0.536 219 R N -0.196 120.121 120.500 -0.305 0.000 2.389 219 R HA 0.023 nan 4.340 nan 0.000 0.295 219 R C -0.352 175.728 176.300 -0.367 0.000 1.075 219 R CA 0.188 56.077 56.100 -0.352 0.000 1.005 219 R CB 0.282 30.250 30.300 -0.553 0.000 0.987 219 R HN 0.224 8.430 8.270 -0.106 0.000 0.452 220 V N 0.925 120.734 119.914 -0.175 0.000 3.113 220 V HA 0.477 nan 4.120 nan 0.000 0.316 220 V C -0.308 175.823 176.094 0.062 0.000 1.125 220 V CA -3.137 59.109 62.300 -0.090 0.000 1.026 220 V CB 2.824 34.575 31.823 -0.120 0.000 1.080 220 V HN 0.342 8.857 8.190 -0.045 -0.352 0.444 221 Q N -0.570 119.251 119.800 0.035 0.000 2.096 221 Q HA -0.138 nan 4.340 nan 0.000 0.204 221 Q C -0.792 175.181 176.000 -0.045 0.000 0.982 221 Q CA 2.805 58.616 55.803 0.014 0.000 0.850 221 Q CB 0.630 29.361 28.738 -0.011 0.000 0.901 221 Q HN 0.310 8.590 8.270 0.017 0.000 0.422 222 L N -6.475 114.726 121.223 -0.036 0.000 2.735 222 L HA 0.116 nan 4.340 nan 0.000 0.258 222 L C -2.356 174.511 176.870 -0.006 0.000 0.920 222 L CA -0.166 54.643 54.840 -0.052 0.000 0.958 222 L CB 2.239 44.236 42.059 -0.103 0.000 1.499 222 L HN -0.849 7.363 8.230 -0.018 0.007 0.441 223 D N 5.356 125.772 120.400 0.028 0.000 2.392 223 D HA 0.359 nan 4.640 nan 0.000 0.228 223 D C -0.302 176.065 176.300 0.112 0.000 1.074 223 D CA -1.263 52.770 54.000 0.055 0.000 0.838 223 D CB 1.364 42.196 40.800 0.052 0.000 1.067 223 D HN 0.535 8.819 8.370 0.029 0.103 0.511 224 L N 5.336 126.625 121.223 0.111 0.000 2.083 224 L HA -0.201 nan 4.340 nan 0.000 0.209 224 L C 1.579 178.555 176.870 0.176 0.000 1.083 224 L CA 2.439 57.385 54.840 0.177 0.000 0.752 224 L CB -0.053 42.082 42.059 0.127 0.000 0.899 224 L HN 0.652 8.926 8.230 0.075 0.000 0.433 225 G N -0.789 108.077 108.800 0.111 0.000 2.422 225 G HA2 -0.330 nan 3.960 nan 0.000 0.218 225 G HA3 -0.330 nan 3.960 nan 0.000 0.218 225 G C 1.295 176.245 174.900 0.084 0.000 1.146 225 G CA 2.079 47.229 45.100 0.082 0.000 0.769 225 G HN -0.318 8.100 8.290 0.092 -0.073 0.547 226 L N 1.530 122.817 121.223 0.107 0.000 2.072 226 L HA -0.073 nan 4.340 nan 0.000 0.205 226 L C 1.262 178.235 176.870 0.170 0.000 1.079 226 L CA 1.922 56.825 54.840 0.105 0.000 0.752 226 L CB -0.372 41.743 42.059 0.093 0.000 0.906 226 L HN -0.170 8.332 8.230 0.111 -0.205 0.436 227 W N -0.159 121.172 121.300 0.053 0.000 2.374 227 W HA -0.511 nan 4.660 nan 0.000 0.288 227 W C 1.135 177.737 176.519 0.139 0.000 1.218 227 W CA 3.097 60.510 57.345 0.112 0.000 1.245 227 W CB -0.204 29.288 29.460 0.053 0.000 1.126 227 W HN 0.656 8.926 8.180 0.329 0.107 0.545 228 D N 0.299 120.654 120.400 -0.075 0.000 2.097 228 D HA -0.361 nan 4.640 nan 0.000 0.197 228 D C 2.269 178.430 176.300 -0.231 0.000 0.984 228 D CA 4.664 58.533 54.000 -0.218 0.000 0.826 228 D CB -0.213 40.565 40.800 -0.037 0.000 0.973 228 D HN -0.111 8.327 8.370 0.137 0.014 0.460 229 K N -0.033 120.297 120.400 -0.117 0.000 2.057 229 K HA -0.220 nan 4.320 nan 0.000 0.207 229 K C 1.821 178.293 176.600 -0.214 0.000 1.049 229 K CA 2.103 58.314 56.287 -0.126 0.000 0.931 229 K CB -0.384 32.077 32.500 -0.065 0.000 0.714 229 K HN -0.707 7.515 8.250 -0.046 0.000 0.440 230 F N 0.527 120.266 119.950 -0.352 0.000 2.075 230 F HA -0.330 nan 4.527 nan 0.000 0.297 230 F C 1.411 176.949 175.800 -0.436 0.000 1.113 230 F CA 3.298 61.068 58.000 -0.382 0.000 1.218 230 F CB 0.234 39.120 39.000 -0.190 0.000 0.984 230 F HN 0.214 8.501 8.300 -0.004 0.011 0.472 231 S N -1.718 113.472 115.700 -0.850 0.000 2.423 231 S HA -0.394 nan 4.470 nan 0.000 0.231 231 S C 2.402 176.669 174.600 -0.556 0.000 1.014 231 S CA 3.772 61.397 58.200 -0.958 0.000 0.965 231 S CB -0.675 61.715 63.200 -1.349 0.000 0.785 231 S HN 0.433 8.139 8.310 -0.825 0.109 0.495 232 E N 3.763 123.707 120.200 -0.428 0.000 2.047 232 E HA -0.224 nan 4.350 nan 0.000 0.191 232 E C 2.070 178.532 176.600 -0.230 0.000 0.987 232 E CA 2.846 59.089 56.400 -0.263 0.000 0.799 232 E CB -0.151 29.433 29.700 -0.194 0.000 0.752 232 E HN -0.792 7.277 8.360 -0.447 0.023 0.449 233 L N -1.029 120.034 121.223 -0.267 0.000 2.131 233 L HA -0.311 nan 4.340 nan 0.000 0.210 233 L C 2.501 179.270 176.870 -0.170 0.000 1.092 233 L CA 2.490 57.224 54.840 -0.177 0.000 0.759 233 L CB -0.295 41.646 42.059 -0.196 0.000 0.903 233 L HN -0.072 7.964 8.230 -0.324 0.000 0.435 234 A N -1.244 121.361 122.820 -0.358 0.000 1.873 234 A HA -0.262 nan 4.320 nan 0.000 0.215 234 A C 1.835 179.311 177.584 -0.180 0.000 1.186 234 A CA 3.565 55.416 52.037 -0.310 0.000 0.616 234 A CB -1.036 17.640 19.000 -0.539 0.000 0.823 234 A HN 0.337 8.073 8.150 -0.538 0.091 0.442 235 T N 1.450 115.888 114.554 -0.193 0.000 2.720 235 T HA -0.366 nan 4.350 nan 0.000 0.268 235 T C 2.193 176.848 174.700 -0.074 0.000 1.037 235 T CA 5.033 67.062 62.100 -0.119 0.000 1.144 235 T CB -0.458 68.338 68.868 -0.121 0.000 0.864 235 T HN -0.131 7.841 8.240 -0.265 0.109 0.444 236 K N 0.066 120.423 120.400 -0.071 0.000 2.211 236 K HA -0.151 nan 4.320 nan 0.000 0.203 236 K C 1.837 178.430 176.600 -0.011 0.000 1.050 236 K CA 2.788 59.055 56.287 -0.033 0.000 0.945 236 K CB -1.102 31.382 32.500 -0.025 0.000 0.732 236 K HN -0.069 8.123 8.250 -0.098 0.000 0.451 237 C N -0.536 118.757 119.300 -0.013 0.000 2.466 237 C HA -0.105 nan 4.460 nan 0.000 0.278 237 C C 1.974 176.955 174.990 -0.016 0.000 1.288 237 C CA 2.514 61.537 59.018 0.010 0.000 1.722 237 C CB -1.713 26.043 27.740 0.025 0.000 2.017 237 C HN -0.811 7.263 8.230 -0.039 0.133 0.488 238 I N 0.467 121.019 120.570 -0.030 0.000 2.208 238 I HA -0.626 nan 4.170 nan 0.000 0.245 238 I C 1.792 177.904 176.117 -0.009 0.000 1.097 238 I CA 4.700 65.986 61.300 -0.024 0.000 1.363 238 I CB -0.105 37.879 38.000 -0.026 0.000 1.051 238 I HN 0.108 8.292 8.210 -0.044 0.000 0.413 239 I N -0.418 120.147 120.570 -0.008 0.000 2.226 239 I HA -0.579 nan 4.170 nan 0.000 0.245 239 I C 1.784 177.908 176.117 0.012 0.000 1.100 239 I CA 4.460 65.762 61.300 0.002 0.000 1.374 239 I CB -0.369 37.630 38.000 -0.001 0.000 1.057 239 I HN -0.536 7.658 8.210 -0.016 0.007 0.413 240 K N -0.635 119.773 120.400 0.013 0.000 2.211 240 K HA -0.241 nan 4.320 nan 0.000 0.203 240 K C 2.821 179.442 176.600 0.034 0.000 1.050 240 K CA 2.671 58.974 56.287 0.026 0.000 0.945 240 K CB -0.485 32.035 32.500 0.034 0.000 0.732 240 K HN -0.521 7.647 8.250 0.008 0.086 0.451 241 I N 0.353 120.928 120.570 0.009 0.000 2.286 241 I HA -0.371 nan 4.170 nan 0.000 0.245 241 I C 1.555 177.705 176.117 0.055 0.000 1.104 241 I CA 4.106 65.421 61.300 0.026 0.000 1.397 241 I CB 0.060 38.046 38.000 -0.023 0.000 1.072 241 I HN 0.054 8.129 8.210 -0.005 0.131 0.417 242 V N 0.588 120.510 119.914 0.013 0.000 2.343 242 V HA -0.548 nan 4.120 nan 0.000 0.247 242 V C 1.677 177.752 176.094 -0.032 0.000 1.051 242 V CA 4.928 67.218 62.300 -0.017 0.000 1.036 242 V CB -1.047 30.785 31.823 0.015 0.000 0.654 242 V HN 0.029 8.226 8.190 0.012 0.000 0.451 243 E N 0.079 120.288 120.200 0.014 0.000 2.077 243 E HA -0.374 nan 4.350 nan 0.000 0.193 243 E C 2.148 178.758 176.600 0.018 0.000 0.989 243 E CA 3.175 59.586 56.400 0.018 0.000 0.800 243 E CB 0.004 29.728 29.700 0.040 0.000 0.746 243 E HN -0.270 8.105 8.360 0.026 0.000 0.452 244 F N 0.062 119.950 119.950 -0.103 0.000 2.102 244 F HA -0.350 nan 4.527 nan 0.000 0.298 244 F C 1.884 177.564 175.800 -0.201 0.000 1.105 244 F CA 2.825 60.759 58.000 -0.109 0.000 1.239 244 F CB 0.045 38.994 39.000 -0.085 0.000 0.991 244 F HN -0.365 7.974 8.300 0.186 0.073 0.474 245 A N -0.453 122.136 122.820 -0.386 0.000 1.877 245 A HA -0.336 nan 4.320 nan 0.000 0.216 245 A C 2.235 179.284 177.584 -0.892 0.000 1.186 245 A CA 3.133 54.618 52.037 -0.920 0.000 0.620 245 A CB -0.722 17.576 19.000 -1.170 0.000 0.822 245 A HN 0.553 8.528 8.150 -0.113 0.107 0.443 246 K N -3.984 116.159 120.400 -0.429 0.000 2.281 246 K HA -0.236 nan 4.320 nan 0.000 0.203 246 K C 1.633 178.190 176.600 -0.071 0.000 1.046 246 K CA 1.863 58.103 56.287 -0.078 0.000 0.938 246 K CB -0.374 32.129 32.500 0.005 0.000 0.737 246 K HN -0.095 7.958 8.250 -0.328 0.000 0.458 247 R N -3.890 116.502 120.500 -0.180 0.000 2.334 247 R HA -0.004 nan 4.340 nan 0.000 0.216 247 R C 0.328 176.515 176.300 -0.189 0.000 0.905 247 R CA -0.361 55.654 56.100 -0.143 0.000 1.064 247 R CB 0.814 31.046 30.300 -0.113 0.000 1.046 247 R HN -0.705 7.229 8.270 -0.276 0.171 0.508 248 L N 1.954 123.011 121.223 -0.276 0.000 2.331 248 L HA 0.242 nan 4.340 nan 0.000 0.278 248 L C -1.943 174.895 176.870 -0.054 0.000 1.106 248 L CA -2.290 52.412 54.840 -0.229 0.000 0.824 248 L CB -0.331 41.538 42.059 -0.317 0.000 1.142 248 L HN -0.587 7.268 8.230 -0.345 0.169 0.443 249 P HA -0.074 nan 4.420 nan 0.000 0.261 249 P C 0.160 177.479 177.300 0.031 0.000 1.183 249 P CA 1.136 64.235 63.100 -0.000 0.000 0.761 249 P CB 0.103 31.798 31.700 -0.009 0.000 0.785 250 G N 3.686 112.508 108.800 0.036 0.000 2.205 250 G HA2 -0.336 nan 3.960 nan 0.000 0.261 250 G HA3 -0.336 nan 3.960 nan 0.000 0.261 250 G C 0.822 175.743 174.900 0.036 0.000 0.980 250 G CA 0.346 45.462 45.100 0.027 0.000 0.632 250 G HN 0.215 8.522 8.290 0.029 0.000 0.533 251 F N 3.257 123.176 119.950 -0.051 0.000 2.046 251 F HA -0.330 nan 4.527 nan 0.000 0.297 251 F C 0.570 176.349 175.800 -0.035 0.000 1.123 251 F CA 4.198 62.169 58.000 -0.048 0.000 1.199 251 F CB 0.209 39.165 39.000 -0.072 0.000 0.972 251 F HN -0.361 7.986 8.300 0.203 0.075 0.474 252 T N -0.146 114.470 114.554 0.104 0.000 3.052 252 T HA -0.248 nan 4.350 nan 0.000 0.270 252 T C 1.329 175.994 174.700 -0.058 0.000 1.147 252 T CA 3.201 65.318 62.100 0.029 0.000 1.089 252 T CB -0.976 67.948 68.868 0.093 0.000 0.875 252 T HN 0.393 8.780 8.240 0.244 0.000 0.541 253 G N -0.277 108.476 108.800 -0.078 0.000 2.939 253 G HA2 -0.054 nan 3.960 nan 0.000 0.210 253 G HA3 -0.054 nan 3.960 nan 0.000 0.210 253 G C -0.708 174.126 174.900 -0.109 0.000 1.160 253 G CA -0.046 45.011 45.100 -0.072 0.000 0.770 253 G HN -0.264 7.752 8.290 -0.071 0.231 0.543 254 L N -0.777 120.332 121.223 -0.190 0.000 2.468 254 L HA 0.112 nan 4.340 nan 0.000 0.254 254 L C -0.358 176.412 176.870 -0.168 0.000 1.171 254 L CA -0.794 53.925 54.840 -0.200 0.000 0.809 254 L CB 1.199 43.065 42.059 -0.321 0.000 1.155 254 L HN -0.219 7.693 8.230 -0.258 0.164 0.473 255 S N -1.029 114.592 115.700 -0.130 0.000 2.603 255 S HA -0.005 nan 4.470 nan 0.000 0.268 255 S C 1.438 175.972 174.600 -0.110 0.000 1.317 255 S CA -0.977 57.165 58.200 -0.097 0.000 1.012 255 S CB 1.769 64.928 63.200 -0.068 0.000 0.926 255 S HN 0.158 8.396 8.310 -0.121 0.000 0.539 256 I N 3.141 123.666 120.570 -0.075 0.000 2.248 256 I HA -0.469 nan 4.170 nan 0.000 0.248 256 I C 0.767 176.853 176.117 -0.051 0.000 1.107 256 I CA 2.896 64.162 61.300 -0.057 0.000 1.373 256 I CB -0.103 37.880 38.000 -0.027 0.000 1.055 256 I HN 0.559 8.733 8.210 -0.059 0.000 0.418 257 A N -1.640 121.153 122.820 -0.045 0.000 1.865 257 A HA -0.424 nan 4.320 nan 0.000 0.217 257 A C 1.939 179.497 177.584 -0.044 0.000 1.191 257 A CA 3.468 55.485 52.037 -0.034 0.000 0.623 257 A CB -1.186 17.796 19.000 -0.030 0.000 0.826 257 A HN 0.204 8.322 8.150 -0.045 0.006 0.444 258 D N -1.534 118.822 120.400 -0.074 0.000 2.117 258 D HA -0.281 nan 4.640 nan 0.000 0.197 258 D C 2.572 178.799 176.300 -0.121 0.000 0.987 258 D CA 3.303 57.248 54.000 -0.092 0.000 0.829 258 D CB -0.397 40.332 40.800 -0.118 0.000 0.961 258 D HN -0.640 7.604 8.370 -0.081 0.077 0.460 259 Q N -0.232 119.446 119.800 -0.204 0.000 2.096 259 Q HA -0.353 nan 4.340 nan 0.000 0.204 259 Q C 2.892 178.929 176.000 0.062 0.000 0.982 259 Q CA 3.309 58.962 55.803 -0.250 0.000 0.850 259 Q CB 0.083 28.650 28.738 -0.284 0.000 0.901 259 Q HN -0.017 8.133 8.270 -0.200 0.000 0.422 260 I N -0.703 119.888 120.570 0.034 0.000 2.286 260 I HA -0.492 nan 4.170 nan 0.000 0.245 260 I C 1.642 177.792 176.117 0.055 0.000 1.104 260 I CA 4.374 65.711 61.300 0.061 0.000 1.397 260 I CB -0.100 37.920 38.000 0.033 0.000 1.072 260 I HN -0.131 8.067 8.210 -0.012 0.005 0.417 261 T N 3.449 118.020 114.554 0.028 0.000 2.652 261 T HA -0.342 nan 4.350 nan 0.000 0.267 261 T C 2.057 176.787 174.700 0.050 0.000 1.039 261 T CA 5.392 67.507 62.100 0.026 0.000 1.153 261 T CB -0.496 68.376 68.868 0.006 0.000 0.863 261 T HN -0.124 8.054 8.240 0.007 0.066 0.428 262 L N 0.187 121.453 121.223 0.072 0.000 2.046 262 L HA -0.395 nan 4.340 nan 0.000 0.208 262 L C 1.935 178.888 176.870 0.137 0.000 1.077 262 L CA 3.395 58.306 54.840 0.118 0.000 0.747 262 L CB -0.472 41.701 42.059 0.191 0.000 0.896 262 L HN 0.174 8.434 8.230 0.050 0.000 0.432 263 L N -1.470 119.855 121.223 0.170 0.000 2.017 263 L HA -0.500 nan 4.340 nan 0.000 0.208 263 L C 2.120 179.034 176.870 0.073 0.000 1.073 263 L CA 3.284 58.201 54.840 0.129 0.000 0.745 263 L CB -0.443 41.704 42.059 0.148 0.000 0.894 263 L HN -0.210 8.138 8.230 0.197 0.000 0.432 264 K N -1.445 118.993 120.400 0.062 0.000 2.057 264 K HA -0.380 nan 4.320 nan 0.000 0.207 264 K C 2.383 179.002 176.600 0.031 0.000 1.049 264 K CA 3.385 59.696 56.287 0.039 0.000 0.931 264 K CB -0.155 32.365 32.500 0.032 0.000 0.714 264 K HN 0.178 8.470 8.250 0.071 0.000 0.440 265 A N -3.168 119.673 122.820 0.035 0.000 2.015 265 A HA -0.068 nan 4.320 nan 0.000 0.219 265 A C 1.153 178.751 177.584 0.022 0.000 1.163 265 A CA 2.364 54.417 52.037 0.026 0.000 0.646 265 A CB -0.190 18.826 19.000 0.027 0.000 0.806 265 A HN -0.211 7.966 8.150 0.045 0.000 0.448 266 A N -4.832 118.007 122.820 0.032 0.000 2.382 266 A HA 0.151 nan 4.320 nan 0.000 0.228 266 A C 0.983 178.573 177.584 0.009 0.000 1.217 266 A CA 0.364 52.415 52.037 0.022 0.000 0.923 266 A CB -0.341 18.684 19.000 0.041 0.000 0.979 266 A HN -0.451 7.726 8.150 0.046 0.000 0.515 267 C N 1.047 120.355 119.300 0.013 0.000 2.398 267 C HA -0.360 nan 4.460 nan 0.000 0.276 267 C C 1.144 176.125 174.990 -0.015 0.000 1.222 267 C CA 4.650 63.668 59.018 0.000 0.000 1.746 267 C CB -1.479 26.266 27.740 0.008 0.000 2.039 267 C HN -0.075 8.169 8.230 0.023 0.000 0.470 268 L N -1.563 119.654 121.223 -0.009 0.000 2.056 268 L HA -0.444 nan 4.340 nan 0.000 0.207 268 L C 1.082 177.934 176.870 -0.030 0.000 1.078 268 L CA 3.450 58.283 54.840 -0.011 0.000 0.749 268 L CB -0.431 41.624 42.059 -0.006 0.000 0.901 268 L HN 0.150 8.379 8.230 -0.003 0.000 0.433 269 D N -0.213 120.164 120.400 -0.039 0.000 2.103 269 D HA -0.404 nan 4.640 nan 0.000 0.190 269 D C 2.611 178.869 176.300 -0.069 0.000 0.997 269 D CA 3.816 57.779 54.000 -0.062 0.000 0.833 269 D CB -0.640 40.133 40.800 -0.045 0.000 0.961 269 D HN -0.217 8.137 8.370 -0.027 0.000 0.447 270 I N -0.734 119.798 120.570 -0.064 0.000 2.286 270 I HA -0.481 nan 4.170 nan 0.000 0.248 270 I C 2.103 178.138 176.117 -0.137 0.000 1.115 270 I CA 3.615 64.851 61.300 -0.106 0.000 1.392 270 I CB -0.162 37.773 38.000 -0.109 0.000 1.065 270 I HN -0.121 8.062 8.210 -0.045 0.000 0.418 271 L N 0.240 121.409 121.223 -0.091 0.000 2.083 271 L HA -0.349 nan 4.340 nan 0.000 0.209 271 L C 2.023 178.874 176.870 -0.031 0.000 1.083 271 L CA 3.369 58.169 54.840 -0.066 0.000 0.752 271 L CB -0.838 41.212 42.059 -0.013 0.000 0.899 271 L HN -0.046 8.145 8.230 -0.065 0.000 0.433 272 M N -1.606 117.980 119.600 -0.022 0.000 2.132 272 M HA -0.301 nan 4.480 nan 0.000 0.263 272 M C 2.653 178.941 176.300 -0.020 0.000 1.065 272 M CA 2.642 57.934 55.300 -0.014 0.000 1.122 272 M CB -0.859 31.688 32.600 -0.089 0.000 1.365 272 M HN -0.040 8.137 8.290 -0.038 0.091 0.411 273 L N 0.052 121.250 121.223 -0.040 0.000 2.046 273 L HA -0.381 nan 4.340 nan 0.000 0.208 273 L C 1.723 178.570 176.870 -0.037 0.000 1.077 273 L CA 3.214 58.064 54.840 0.017 0.000 0.747 273 L CB -0.462 41.580 42.059 -0.028 0.000 0.896 273 L HN 0.258 8.374 8.230 -0.072 0.071 0.432 274 R N -1.468 118.928 120.500 -0.173 0.000 2.082 274 R HA -0.394 nan 4.340 nan 0.000 0.234 274 R C 2.856 179.179 176.300 0.039 0.000 1.136 274 R CA 3.859 59.775 56.100 -0.307 0.000 0.935 274 R CB -0.068 29.786 30.300 -0.743 0.000 0.842 274 R HN 0.080 8.125 8.270 -0.191 0.111 0.430 275 I N -2.774 117.799 120.570 0.005 0.000 2.361 275 I HA -0.297 nan 4.170 nan 0.000 0.251 275 I C 2.471 178.549 176.117 -0.065 0.000 1.133 275 I CA 3.089 64.356 61.300 -0.056 0.000 1.413 275 I CB -0.822 37.075 38.000 -0.171 0.000 1.073 275 I HN -0.276 7.918 8.210 -0.027 0.000 0.424 276 C N -1.953 117.331 119.300 -0.026 0.000 2.432 276 C HA -0.201 nan 4.460 nan 0.000 0.282 276 C C 1.939 176.943 174.990 0.024 0.000 1.388 276 C CA 3.563 62.565 59.018 -0.027 0.000 1.777 276 C CB -2.177 25.637 27.740 0.124 0.000 1.882 276 C HN -0.129 8.093 8.230 0.004 0.011 0.520 277 T N -4.071 110.528 114.554 0.075 0.000 3.081 277 T HA -0.024 nan 4.350 nan 0.000 0.255 277 T C 0.967 175.732 174.700 0.109 0.000 1.113 277 T CA 1.434 63.597 62.100 0.105 0.000 1.082 277 T CB -0.328 68.633 68.868 0.155 0.000 0.939 277 T HN -0.436 7.719 8.240 0.086 0.137 0.506 278 R N -0.147 120.405 120.500 0.086 0.000 2.568 278 R HA 0.281 nan 4.340 nan 0.000 0.288 278 R C -1.409 174.899 176.300 0.014 0.000 1.077 278 R CA -1.327 54.782 56.100 0.016 0.000 1.102 278 R CB -0.322 29.956 30.300 -0.037 0.000 1.278 278 R HN -0.418 7.711 8.270 0.076 0.186 0.560 279 Y N 0.651 120.886 120.300 -0.108 0.000 2.323 279 Y HA 0.176 nan 4.550 nan 0.000 0.331 279 Y C -0.934 174.927 175.900 -0.066 0.000 1.092 279 Y CA -0.712 57.312 58.100 -0.127 0.000 1.150 279 Y CB 1.451 39.798 38.460 -0.188 0.000 1.200 279 Y HN -0.705 7.572 8.280 0.145 0.091 0.472 280 T N 9.691 123.839 114.554 -0.677 0.000 2.821 280 T HA 0.473 nan 4.350 nan 0.000 0.307 280 T C -1.355 172.806 174.700 -0.898 0.000 1.034 280 T CA -2.072 59.682 62.100 -0.577 0.000 0.953 280 T CB -0.095 68.611 68.868 -0.269 0.000 0.968 280 T HN 0.836 8.652 8.240 -0.527 0.108 0.462 281 P HA -0.198 nan 4.420 nan 0.000 0.215 281 P C 1.093 178.269 177.300 -0.206 0.000 1.157 281 P CA 2.304 65.119 63.100 -0.474 0.000 0.868 281 P CB 0.243 31.847 31.700 -0.160 0.000 0.788 282 E N -2.075 118.028 120.200 -0.161 0.000 2.065 282 E HA -0.350 nan 4.350 nan 0.000 0.201 282 E C 0.654 177.219 176.600 -0.059 0.000 1.016 282 E CA 2.906 59.256 56.400 -0.083 0.000 0.818 282 E CB -0.949 28.708 29.700 -0.072 0.000 0.749 282 E HN 0.411 8.663 8.360 -0.180 0.000 0.453 283 Q N -4.716 115.037 119.800 -0.078 0.000 2.356 283 Q HA 0.035 nan 4.340 nan 0.000 0.205 283 Q C -0.444 175.563 176.000 0.011 0.000 0.901 283 Q CA -0.731 55.053 55.803 -0.031 0.000 0.938 283 Q CB 0.388 29.108 28.738 -0.031 0.000 1.081 283 Q HN -0.158 8.035 8.270 -0.130 0.000 0.517 284 D N -0.275 120.126 120.400 0.003 0.000 2.705 284 D HA -0.326 nan 4.640 nan 0.000 0.240 284 D C -2.180 174.325 176.300 0.342 0.000 1.137 284 D CA 1.280 55.412 54.000 0.219 0.000 0.677 284 D CB -0.449 40.464 40.800 0.187 0.000 1.049 284 D HN -0.136 7.994 8.370 -0.107 0.177 0.427 285 T N -8.858 105.816 114.554 0.201 0.000 2.907 285 T HA 0.856 nan 4.350 nan 0.000 0.290 285 T C -1.636 173.177 174.700 0.188 0.000 1.066 285 T CA -2.344 59.893 62.100 0.229 0.000 1.012 285 T CB 3.567 72.488 68.868 0.088 0.000 1.184 285 T HN -0.545 7.671 8.240 -0.040 0.000 0.522 286 M N -0.736 118.942 119.600 0.129 0.000 2.386 286 M HA 0.490 nan 4.480 nan 0.000 0.293 286 M C -1.623 174.657 176.300 -0.035 0.000 1.120 286 M CA -0.551 54.739 55.300 -0.016 0.000 0.909 286 M CB 5.187 37.681 32.600 -0.176 0.000 1.661 286 M HN 0.154 8.550 8.290 0.176 0.000 0.452 287 T N 4.108 118.600 114.554 -0.102 0.000 2.797 287 T HA 0.735 nan 4.350 nan 0.000 0.279 287 T C -0.710 173.903 174.700 -0.145 0.000 0.991 287 T CA -0.388 61.683 62.100 -0.049 0.000 0.979 287 T CB 1.130 69.969 68.868 -0.049 0.000 0.943 287 T HN 0.258 8.429 8.240 -0.116 0.000 0.444 288 F N 5.164 125.111 119.950 -0.006 0.000 2.348 288 F HA 0.207 nan 4.527 nan 0.000 0.308 288 F C 1.277 177.050 175.800 -0.045 0.000 1.175 288 F CA -0.921 57.091 58.000 0.021 0.000 1.080 288 F CB 1.410 40.437 39.000 0.045 0.000 1.341 288 F HN 0.686 9.250 8.300 0.440 0.000 0.518 289 S N 0.015 115.802 115.700 0.145 0.000 2.507 289 S HA -0.226 nan 4.470 nan 0.000 0.235 289 S C 0.280 174.901 174.600 0.035 0.000 0.988 289 S CA 3.322 61.523 58.200 0.002 0.000 0.944 289 S CB -0.060 63.148 63.200 0.014 0.000 0.762 289 S HN 0.680 9.139 8.310 0.249 0.000 0.526 290 D N -4.211 116.256 120.400 0.112 0.000 2.360 290 D HA 0.039 nan 4.640 nan 0.000 0.210 290 D C 0.832 177.257 176.300 0.209 0.000 1.047 290 D CA -0.802 53.282 54.000 0.140 0.000 0.854 290 D CB -0.068 40.832 40.800 0.167 0.000 0.936 290 D HN -0.405 8.018 8.370 0.164 0.045 0.514 291 G N -0.984 107.892 108.800 0.126 0.000 2.218 291 G HA2 -0.332 nan 3.960 nan 0.000 0.216 291 G HA3 -0.332 nan 3.960 nan 0.000 0.216 291 G C -0.901 173.893 174.900 -0.176 0.000 0.994 291 G CA -0.335 44.809 45.100 0.074 0.000 0.637 291 G HN -0.217 7.968 8.290 0.098 0.164 0.505 292 L N 3.181 124.214 121.223 -0.317 0.000 2.660 292 L HA -0.116 nan 4.340 nan 0.000 0.272 292 L C -1.296 175.498 176.870 -0.127 0.000 1.194 292 L CA 1.390 55.850 54.840 -0.633 0.000 0.945 292 L CB 0.313 42.174 42.059 -0.331 0.000 1.212 292 L HN -0.442 8.013 8.230 -0.026 -0.241 0.490 293 T N 10.402 124.844 114.554 -0.187 0.000 2.788 293 T HA 0.523 nan 4.350 nan 0.000 0.296 293 T C -0.759 173.972 174.700 0.052 0.000 1.009 293 T CA -0.100 61.999 62.100 -0.001 0.000 0.949 293 T CB 0.221 69.064 68.868 -0.040 0.000 0.946 293 T HN 0.380 8.386 8.240 -0.390 0.000 0.453 294 L N 7.590 128.918 121.223 0.174 0.000 2.334 294 L HA 0.543 nan 4.340 nan 0.000 0.276 294 L C -0.741 176.245 176.870 0.192 0.000 1.014 294 L CA -1.453 53.493 54.840 0.177 0.000 0.815 294 L CB 2.527 44.741 42.059 0.258 0.000 1.268 294 L HN 0.561 8.943 8.230 0.253 0.000 0.428 295 N N 2.260 121.046 118.700 0.143 0.000 2.327 295 N HA 0.281 nan 4.740 nan 0.000 0.257 295 N C 0.507 176.105 175.510 0.146 0.000 1.281 295 N CA -0.956 52.180 53.050 0.142 0.000 0.942 295 N CB 0.627 39.156 38.487 0.071 0.000 1.199 295 N HN 0.097 8.834 8.380 0.109 -0.291 0.532 296 R N -0.064 120.438 120.500 0.003 0.000 2.105 296 R HA -0.371 nan 4.340 nan 0.000 0.239 296 R C 1.845 178.045 176.300 -0.167 0.000 1.135 296 R CA 4.372 60.258 56.100 -0.355 0.000 0.967 296 R CB -0.316 29.528 30.300 -0.760 0.000 0.861 296 R HN -0.174 8.100 8.270 0.007 0.000 0.442 297 T N 1.141 115.644 114.554 -0.086 0.000 2.708 297 T HA -0.296 nan 4.350 nan 0.000 0.266 297 T C 2.846 177.576 174.700 0.050 0.000 1.037 297 T CA 4.622 66.697 62.100 -0.041 0.000 1.146 297 T CB -0.937 67.907 68.868 -0.040 0.000 0.865 297 T HN 0.026 8.284 8.240 -0.077 -0.063 0.435 298 Q N 1.449 121.290 119.800 0.068 0.000 2.119 298 Q HA -0.328 nan 4.340 nan 0.000 0.201 298 Q C 2.479 178.564 176.000 0.140 0.000 0.972 298 Q CA 3.206 59.068 55.803 0.099 0.000 0.847 298 Q CB -0.135 28.662 28.738 0.099 0.000 0.903 298 Q HN 0.214 8.902 8.270 0.056 -0.384 0.433 299 M N -1.498 118.211 119.600 0.182 0.000 2.117 299 M HA -0.364 nan 4.480 nan 0.000 0.262 299 M C 1.949 178.381 176.300 0.220 0.000 1.065 299 M CA 2.486 57.915 55.300 0.216 0.000 1.114 299 M CB -1.198 31.534 32.600 0.220 0.000 1.361 299 M HN -0.032 8.363 8.290 0.176 0.000 0.408 300 H N 0.857 119.974 119.070 0.078 0.000 2.293 300 H HA -0.366 nan 4.556 nan 0.000 0.300 300 H C 2.425 177.779 175.328 0.043 0.000 1.082 300 H CA 4.682 60.770 56.048 0.066 0.000 1.308 300 H CB 0.383 30.135 29.762 -0.017 0.000 1.375 300 H HN -0.155 8.244 8.280 0.202 0.003 0.495 301 N N -0.728 118.064 118.700 0.153 0.000 2.289 301 N HA -0.272 nan 4.740 nan 0.000 0.184 301 N C 1.890 177.411 175.510 0.018 0.000 1.016 301 N CA 2.580 55.676 53.050 0.077 0.000 0.872 301 N CB -0.531 37.999 38.487 0.073 0.000 0.973 301 N HN 0.017 8.456 8.380 0.205 0.065 0.433 302 A N -3.632 119.198 122.820 0.016 0.000 2.168 302 A HA -0.003 nan 4.320 nan 0.000 0.215 302 A C 0.072 177.585 177.584 -0.119 0.000 1.152 302 A CA 1.296 53.312 52.037 -0.035 0.000 0.716 302 A CB -0.188 18.737 19.000 -0.124 0.000 0.794 302 A HN 0.016 8.066 8.150 0.054 0.132 0.465 303 G N -5.593 103.108 108.800 -0.166 0.000 2.738 303 G HA2 -0.128 nan 3.960 nan 0.000 0.195 303 G HA3 -0.128 nan 3.960 nan 0.000 0.195 303 G C 0.528 175.246 174.900 -0.303 0.000 1.001 303 G CA -0.131 44.824 45.100 -0.241 0.000 0.759 303 G HN -0.518 7.530 8.290 -0.133 0.162 0.494 304 F N 3.040 122.836 119.950 -0.257 0.000 2.365 304 F HA -0.353 nan 4.527 nan 0.000 0.300 304 F C 1.192 176.866 175.800 -0.209 0.000 1.090 304 F CA 3.415 61.323 58.000 -0.154 0.000 1.408 304 F CB -0.034 38.935 39.000 -0.051 0.000 1.060 304 F HN -0.637 7.697 8.300 0.056 0.000 0.534 305 G N -1.115 107.502 108.800 -0.304 0.000 2.627 305 G HA2 -0.418 nan 3.960 nan 0.000 0.312 305 G HA3 -0.418 nan 3.960 nan 0.000 0.312 305 G C -1.769 173.050 174.900 -0.135 0.000 1.299 305 G CA 0.882 45.705 45.100 -0.462 0.000 0.989 305 G HN -0.479 7.540 8.290 -0.388 0.038 0.547 306 P HA -0.035 nan 4.420 nan 0.000 0.244 306 P C -1.028 176.334 177.300 0.103 0.000 1.211 306 P CA 1.290 64.451 63.100 0.101 0.000 0.760 306 P CB -0.321 31.415 31.700 0.060 0.000 0.961 307 L N -1.965 119.331 121.223 0.122 0.000 2.664 307 L HA 0.315 nan 4.340 nan 0.000 0.233 307 L C 0.737 177.732 176.870 0.209 0.000 1.113 307 L CA -0.081 54.852 54.840 0.155 0.000 0.896 307 L CB 0.929 43.087 42.059 0.165 0.000 1.163 307 L HN -0.199 7.991 8.230 0.107 0.104 0.497 308 T N 0.835 115.524 114.554 0.225 0.000 2.788 308 T HA -0.337 nan 4.350 nan 0.000 0.268 308 T C 1.400 176.222 174.700 0.204 0.000 1.044 308 T CA 4.788 67.010 62.100 0.203 0.000 1.139 308 T CB -0.719 68.257 68.868 0.180 0.000 0.867 308 T HN -0.381 7.938 8.240 0.219 0.052 0.454 309 D N 1.961 122.428 120.400 0.112 0.000 2.224 309 D HA -0.141 nan 4.640 nan 0.000 0.205 309 D C 2.296 178.671 176.300 0.126 0.000 0.965 309 D CA 3.427 57.471 54.000 0.073 0.000 0.852 309 D CB -0.745 40.066 40.800 0.018 0.000 0.947 309 D HN 0.376 8.813 8.370 0.112 0.000 0.494 310 L N 0.023 121.318 121.223 0.121 0.000 2.072 310 L HA -0.245 nan 4.340 nan 0.000 0.205 310 L C 1.917 178.867 176.870 0.132 0.000 1.079 310 L CA 2.768 57.675 54.840 0.111 0.000 0.752 310 L CB 0.008 42.122 42.059 0.092 0.000 0.906 310 L HN -0.740 7.545 8.230 0.118 0.017 0.436 311 V N -0.082 119.909 119.914 0.128 0.000 2.343 311 V HA -0.480 nan 4.120 nan 0.000 0.247 311 V C 2.033 178.116 176.094 -0.019 0.000 1.051 311 V CA 4.629 66.964 62.300 0.058 0.000 1.036 311 V CB -0.914 30.884 31.823 -0.042 0.000 0.654 311 V HN -0.324 7.954 8.190 0.147 0.000 0.451 312 F N -1.429 118.432 119.950 -0.147 0.000 2.234 312 F HA -0.337 nan 4.527 nan 0.000 0.299 312 F C 1.690 177.337 175.800 -0.254 0.000 1.087 312 F CA 4.096 61.928 58.000 -0.281 0.000 1.340 312 F CB -0.820 38.054 39.000 -0.211 0.000 1.031 312 F HN -0.162 8.360 8.300 0.370 0.000 0.500 313 A N -0.064 122.797 122.820 0.069 0.000 1.929 313 A HA -0.238 nan 4.320 nan 0.000 0.216 313 A C 1.589 179.169 177.584 -0.008 0.000 1.176 313 A CA 2.763 54.816 52.037 0.027 0.000 0.628 313 A CB -1.064 17.974 19.000 0.062 0.000 0.816 313 A HN -0.218 7.805 8.150 0.132 0.206 0.444 314 F N 0.369 120.266 119.950 -0.088 0.000 2.146 314 F HA -0.454 nan 4.527 nan 0.000 0.298 314 F C 1.073 176.792 175.800 -0.135 0.000 1.096 314 F CA 2.897 60.844 58.000 -0.088 0.000 1.275 314 F CB 0.328 39.284 39.000 -0.073 0.000 1.008 314 F HN 0.150 8.373 8.300 0.181 0.186 0.480 315 A N -2.083 120.600 122.820 -0.228 0.000 1.877 315 A HA -0.318 nan 4.320 nan 0.000 0.216 315 A C 2.568 179.936 177.584 -0.360 0.000 1.186 315 A CA 2.885 54.694 52.037 -0.381 0.000 0.620 315 A CB -1.016 17.612 19.000 -0.620 0.000 0.822 315 A HN 0.330 8.428 8.150 -0.085 0.000 0.443 316 G N -2.047 106.553 108.800 -0.332 0.000 2.440 316 G HA2 -0.362 nan 3.960 nan 0.000 0.218 316 G HA3 -0.362 nan 3.960 nan 0.000 0.218 316 G C 1.862 176.694 174.900 -0.113 0.000 1.154 316 G CA 1.741 46.773 45.100 -0.112 0.000 0.767 316 G HN -0.042 8.022 8.290 -0.377 0.000 0.552 317 Q N -0.284 119.397 119.800 -0.198 0.000 2.488 317 Q HA -0.151 nan 4.340 nan 0.000 0.211 317 Q C 1.348 177.189 176.000 -0.266 0.000 0.967 317 Q CA 1.008 56.691 55.803 -0.200 0.000 0.926 317 Q CB -0.593 28.023 28.738 -0.205 0.000 0.992 317 Q HN -0.273 7.773 8.270 -0.231 0.086 0.506 318 L N -1.981 119.035 121.223 -0.344 0.000 2.209 318 L HA -0.051 nan 4.340 nan 0.000 0.207 318 L C 1.243 178.036 176.870 -0.128 0.000 1.094 318 L CA 0.908 55.570 54.840 -0.297 0.000 0.790 318 L CB 0.365 42.217 42.059 -0.345 0.000 0.932 318 L HN -0.243 7.568 8.230 -0.367 0.199 0.447 319 L N -0.717 120.461 121.223 -0.075 0.000 1.978 319 L HA -0.347 nan 4.340 nan 0.000 0.218 319 L C -0.626 176.235 176.870 -0.016 0.000 1.075 319 L CA 5.191 60.024 54.840 -0.013 0.000 0.767 319 L CB -3.253 38.824 42.059 0.030 0.000 0.890 319 L HN -0.728 7.346 8.230 -0.089 0.102 0.434 320 P HA -0.258 nan 4.420 nan 0.000 0.218 320 P C 0.557 177.851 177.300 -0.009 0.000 1.146 320 P CA 2.283 65.375 63.100 -0.013 0.000 0.820 320 P CB -0.435 31.254 31.700 -0.018 0.000 0.778 321 L N -5.580 115.631 121.223 -0.020 0.000 2.362 321 L HA -0.131 nan 4.340 nan 0.000 0.219 321 L C 0.310 177.187 176.870 0.011 0.000 1.134 321 L CA 0.716 55.553 54.840 -0.005 0.000 0.807 321 L CB 0.095 42.141 42.059 -0.021 0.000 0.927 321 L HN -0.592 7.471 8.230 -0.041 0.143 0.447 322 E N -3.332 116.872 120.200 0.008 0.000 2.202 322 E HA -0.529 nan 4.350 nan 0.000 0.214 322 E C -0.754 175.867 176.600 0.035 0.000 1.303 322 E CA 0.592 57.003 56.400 0.019 0.000 0.714 322 E CB -2.921 26.789 29.700 0.016 0.000 1.130 322 E HN -0.111 8.084 8.360 -0.002 0.164 0.356 323 M N -1.461 118.161 119.600 0.037 0.000 2.242 323 M HA -0.030 nan 4.480 nan 0.000 0.344 323 M C -0.299 176.041 176.300 0.067 0.000 1.140 323 M CA 1.023 56.357 55.300 0.057 0.000 1.160 323 M CB 1.137 33.761 32.600 0.039 0.000 1.491 323 M HN -0.211 8.088 8.290 0.022 0.005 0.459 324 D N 2.039 122.498 120.400 0.098 0.000 2.529 324 D HA 0.190 nan 4.640 nan 0.000 0.273 324 D C 0.471 176.812 176.300 0.069 0.000 1.197 324 D CA -1.633 52.426 54.000 0.098 0.000 1.070 324 D CB 1.324 42.209 40.800 0.141 0.000 1.134 324 D HN -0.064 8.620 8.370 0.131 -0.236 0.590 325 D N -1.554 118.895 120.400 0.081 0.000 2.144 325 D HA -0.220 nan 4.640 nan 0.000 0.199 325 D C 1.667 177.951 176.300 -0.028 0.000 0.984 325 D CA 3.879 57.935 54.000 0.094 0.000 0.834 325 D CB -0.296 40.614 40.800 0.184 0.000 0.955 325 D HN 0.452 8.878 8.370 0.094 0.000 0.465 326 T N -2.972 111.547 114.554 -0.059 0.000 2.777 326 T HA -0.216 nan 4.350 nan 0.000 0.266 326 T C 1.739 176.314 174.700 -0.207 0.000 1.040 326 T CA 3.607 65.587 62.100 -0.202 0.000 1.141 326 T CB -0.328 68.258 68.868 -0.470 0.000 0.868 326 T HN 0.108 8.341 8.240 -0.010 0.000 0.444 327 E N 1.852 121.993 120.200 -0.098 0.000 2.077 327 E HA -0.395 nan 4.350 nan 0.000 0.193 327 E C 2.412 178.972 176.600 -0.066 0.000 0.989 327 E CA 3.585 59.984 56.400 -0.001 0.000 0.800 327 E CB -0.192 29.579 29.700 0.119 0.000 0.746 327 E HN -0.390 8.202 8.360 -0.026 -0.248 0.452 328 T N 2.062 116.535 114.554 -0.136 0.000 2.777 328 T HA -0.205 nan 4.350 nan 0.000 0.266 328 T C 2.001 176.429 174.700 -0.454 0.000 1.040 328 T CA 5.175 67.128 62.100 -0.244 0.000 1.141 328 T CB -0.660 68.066 68.868 -0.237 0.000 0.868 328 T HN 0.005 8.185 8.240 -0.101 0.000 0.444 329 G N 1.450 109.888 108.800 -0.602 0.000 2.421 329 G HA2 -0.267 nan 3.960 nan 0.000 0.216 329 G HA3 -0.267 nan 3.960 nan 0.000 0.216 329 G C 0.939 175.815 174.900 -0.040 0.000 1.171 329 G CA 1.986 46.815 45.100 -0.452 0.000 0.775 329 G HN 0.050 7.857 8.290 -0.485 0.192 0.543 330 L N 1.607 122.799 121.223 -0.052 0.000 2.056 330 L HA -0.296 nan 4.340 nan 0.000 0.207 330 L C 1.975 178.871 176.870 0.042 0.000 1.078 330 L CA 2.860 57.711 54.840 0.019 0.000 0.749 330 L CB -0.072 41.988 42.059 0.002 0.000 0.901 330 L HN 0.375 8.423 8.230 -0.115 0.112 0.433 331 L N -1.253 119.973 121.223 0.006 0.000 2.046 331 L HA -0.455 nan 4.340 nan 0.000 0.208 331 L C 2.157 179.037 176.870 0.016 0.000 1.077 331 L CA 3.609 58.458 54.840 0.014 0.000 0.747 331 L CB -0.812 41.243 42.059 -0.007 0.000 0.896 331 L HN 0.417 8.516 8.230 -0.031 0.112 0.432 332 S N -0.357 115.337 115.700 -0.010 0.000 2.356 332 S HA -0.336 nan 4.470 nan 0.000 0.223 332 S C 2.003 176.706 174.600 0.172 0.000 1.032 332 S CA 3.913 62.130 58.200 0.027 0.000 1.005 332 S CB -0.579 62.552 63.200 -0.115 0.000 0.867 332 S HN -0.040 8.224 8.310 -0.070 0.004 0.449 333 A N 1.585 124.555 122.820 0.250 0.000 1.978 333 A HA -0.241 nan 4.320 nan 0.000 0.220 333 A C 2.078 179.718 177.584 0.094 0.000 1.170 333 A CA 2.899 55.035 52.037 0.165 0.000 0.636 333 A CB -0.907 18.143 19.000 0.084 0.000 0.810 333 A HN -0.185 8.118 8.150 0.255 0.000 0.448 334 I N -2.976 117.644 120.570 0.083 0.000 2.353 334 I HA -0.367 nan 4.170 nan 0.000 0.248 334 I C 0.914 177.064 176.117 0.056 0.000 1.119 334 I CA 3.125 64.465 61.300 0.066 0.000 1.417 334 I CB -0.065 37.973 38.000 0.063 0.000 1.078 334 I HN -0.366 7.782 8.210 0.086 0.113 0.421 335 C N -1.192 118.139 119.300 0.052 0.000 2.440 335 C HA -0.136 nan 4.460 nan 0.000 0.278 335 C C 1.578 176.600 174.990 0.053 0.000 1.295 335 C CA 3.276 62.317 59.018 0.039 0.000 1.738 335 C CB -0.701 27.052 27.740 0.022 0.000 1.987 335 C HN -0.472 7.704 8.230 0.056 0.087 0.492 336 L N -0.153 121.115 121.223 0.076 0.000 2.044 336 L HA -0.071 nan 4.340 nan 0.000 0.205 336 L C 0.203 177.145 176.870 0.120 0.000 1.075 336 L CA 2.852 57.749 54.840 0.095 0.000 0.747 336 L CB 0.832 42.948 42.059 0.095 0.000 0.903 336 L HN -0.493 7.789 8.230 0.087 0.000 0.435 337 I N -1.606 119.031 120.570 0.112 0.000 2.227 337 I HA -0.125 nan 4.170 nan 0.000 0.297 337 I C -1.684 174.476 176.117 0.071 0.000 1.173 337 I CA -0.040 61.328 61.300 0.113 0.000 1.356 337 I CB -1.559 36.511 38.000 0.116 0.000 1.485 337 I HN -0.567 7.700 8.210 0.095 0.000 0.604 338 C N 6.852 126.189 119.300 0.062 0.000 2.364 338 C HA 0.317 nan 4.460 nan 0.000 0.324 338 C C 0.643 175.651 174.990 0.030 0.000 1.234 338 C CA -1.257 57.785 59.018 0.040 0.000 1.417 338 C CB 2.292 30.053 27.740 0.035 0.000 2.101 338 C HN -0.141 8.102 8.230 0.073 0.030 0.466 339 G N 5.020 113.833 108.800 0.022 0.000 2.985 339 G HA2 0.099 nan 3.960 nan 0.000 0.209 339 G HA3 0.099 nan 3.960 nan 0.000 0.209 339 G C -0.086 174.819 174.900 0.009 0.000 1.165 339 G CA 0.331 45.438 45.100 0.012 0.000 0.776 339 G HN 0.500 8.848 8.290 0.022 -0.045 0.541 340 D N -0.259 120.148 120.400 0.011 0.000 2.325 340 D HA 0.105 nan 4.640 nan 0.000 0.225 340 D C -0.050 176.254 176.300 0.006 0.000 1.096 340 D CA -0.074 53.930 54.000 0.007 0.000 0.844 340 D CB 0.179 40.982 40.800 0.006 0.000 0.925 340 D HN -0.673 7.631 8.370 0.014 0.075 0.513 341 R N -0.440 120.065 120.500 0.009 0.000 2.490 341 R HA 0.100 nan 4.340 nan 0.000 0.278 341 R C 0.032 176.335 176.300 0.004 0.000 1.069 341 R CA -0.949 55.157 56.100 0.009 0.000 1.080 341 R CB 0.467 30.776 30.300 0.015 0.000 1.030 341 R HN -0.718 7.483 8.270 0.011 0.075 0.491 342 M N 0.657 120.259 119.600 0.003 0.000 2.163 342 M HA -0.167 nan 4.480 nan 0.000 0.305 342 M C -0.096 176.204 176.300 0.000 0.000 1.166 342 M CA 1.029 56.330 55.300 0.001 0.000 1.132 342 M CB 0.403 33.003 32.600 0.001 0.000 1.413 342 M HN 0.003 8.296 8.290 0.004 0.000 0.478 343 D N -5.125 115.274 120.400 -0.002 0.000 2.978 343 D HA -0.230 nan 4.640 nan 0.000 0.205 343 D C -0.704 175.591 176.300 -0.008 0.000 1.093 343 D CA 1.728 55.726 54.000 -0.004 0.000 1.006 343 D CB -1.193 39.606 40.800 -0.002 0.000 1.116 343 D HN 0.212 8.581 8.370 -0.003 0.000 0.419 344 L N -1.079 120.139 121.223 -0.008 0.000 2.380 344 L HA -0.118 nan 4.340 nan 0.000 0.273 344 L C 0.416 177.276 176.870 -0.017 0.000 1.138 344 L CA 0.420 55.251 54.840 -0.015 0.000 0.832 344 L CB 0.417 42.468 42.059 -0.013 0.000 1.124 344 L HN -0.554 7.598 8.230 -0.006 0.074 0.454 345 E N 3.116 123.302 120.200 -0.024 0.000 2.170 345 E HA -0.071 nan 4.350 nan 0.000 0.191 345 E C 0.134 176.719 176.600 -0.024 0.000 0.981 345 E CA 1.858 58.244 56.400 -0.024 0.000 0.830 345 E CB 0.702 30.384 29.700 -0.029 0.000 0.775 345 E HN 0.578 9.316 8.360 -0.030 -0.396 0.470 346 E N -1.406 118.776 120.200 -0.030 0.000 3.374 346 E HA 0.472 nan 4.350 nan 0.000 0.223 346 E C -2.363 174.222 176.600 -0.025 0.000 1.210 346 E CA -2.602 53.781 56.400 -0.028 0.000 0.987 346 E CB -0.058 29.620 29.700 -0.036 0.000 1.322 346 E HN -0.801 7.736 8.360 -0.036 -0.198 0.404 347 P HA -0.212 nan 4.420 nan 0.000 0.218 347 P C 0.655 177.950 177.300 -0.008 0.000 1.149 347 P CA 2.537 65.630 63.100 -0.011 0.000 0.817 347 P CB 0.046 31.742 31.700 -0.006 0.000 0.785 348 E N -2.401 117.794 120.200 -0.009 0.000 2.085 348 E HA -0.367 nan 4.350 nan 0.000 0.194 348 E C 2.057 178.653 176.600 -0.008 0.000 0.994 348 E CA 3.946 60.342 56.400 -0.007 0.000 0.801 348 E CB -1.067 28.628 29.700 -0.007 0.000 0.743 348 E HN 0.481 8.816 8.360 -0.011 0.018 0.453 349 K N -0.255 120.135 120.400 -0.015 0.000 2.097 349 K HA -0.214 nan 4.320 nan 0.000 0.205 349 K C 2.230 178.821 176.600 -0.016 0.000 1.050 349 K CA 2.840 59.116 56.287 -0.019 0.000 0.938 349 K CB -0.004 32.477 32.500 -0.032 0.000 0.718 349 K HN -0.591 7.555 8.250 -0.019 0.093 0.442 350 V N -0.265 119.639 119.914 -0.015 0.000 2.358 350 V HA -0.413 nan 4.120 nan 0.000 0.246 350 V C 2.092 178.192 176.094 0.011 0.000 1.047 350 V CA 4.183 66.481 62.300 -0.004 0.000 1.035 350 V CB -0.850 30.971 31.823 -0.003 0.000 0.658 350 V HN -0.535 7.543 8.190 -0.019 0.101 0.452 351 D N -0.566 119.839 120.400 0.008 0.000 2.144 351 D HA -0.225 nan 4.640 nan 0.000 0.199 351 D C 2.564 178.873 176.300 0.016 0.000 0.984 351 D CA 3.406 57.415 54.000 0.014 0.000 0.834 351 D CB -0.747 40.060 40.800 0.011 0.000 0.955 351 D HN 0.111 8.483 8.370 0.003 0.000 0.465 352 K N -1.272 119.134 120.400 0.010 0.000 2.155 352 K HA -0.148 nan 4.320 nan 0.000 0.203 352 K C 1.955 178.563 176.600 0.013 0.000 1.052 352 K CA 1.798 58.091 56.287 0.010 0.000 0.948 352 K CB -0.324 32.178 32.500 0.003 0.000 0.728 352 K HN -0.671 7.483 8.250 0.005 0.099 0.448 353 L N -1.489 119.742 121.223 0.015 0.000 2.131 353 L HA -0.188 nan 4.340 nan 0.000 0.206 353 L C 1.844 178.733 176.870 0.031 0.000 1.087 353 L CA 2.555 57.408 54.840 0.022 0.000 0.767 353 L CB 0.130 42.204 42.059 0.025 0.000 0.917 353 L HN -0.491 7.633 8.230 0.011 0.113 0.441 354 Q N -0.787 119.035 119.800 0.036 0.000 2.119 354 Q HA -0.371 nan 4.340 nan 0.000 0.201 354 Q C 2.131 178.160 176.000 0.047 0.000 0.972 354 Q CA 3.081 58.910 55.803 0.045 0.000 0.847 354 Q CB -0.037 28.729 28.738 0.045 0.000 0.903 354 Q HN 0.019 8.226 8.270 0.031 0.081 0.433 355 E N -0.841 119.383 120.200 0.040 0.000 2.095 355 E HA -0.351 nan 4.350 nan 0.000 0.212 355 E C -0.205 176.419 176.600 0.041 0.000 1.044 355 E CA 4.875 61.300 56.400 0.042 0.000 0.857 355 E CB -1.867 27.851 29.700 0.030 0.000 0.764 355 E HN -0.554 7.827 8.360 0.034 0.000 0.462 356 P HA -0.179 nan 4.420 nan 0.000 0.219 356 P C 1.125 178.443 177.300 0.030 0.000 1.146 356 P CA 2.713 65.826 63.100 0.022 0.000 0.808 356 P CB -0.479 31.230 31.700 0.015 0.000 0.779 357 L N -3.230 118.018 121.223 0.042 0.000 2.093 357 L HA -0.315 nan 4.340 nan 0.000 0.208 357 L C 2.069 178.994 176.870 0.092 0.000 1.085 357 L CA 2.976 57.849 54.840 0.055 0.000 0.755 357 L CB -0.471 41.622 42.059 0.056 0.000 0.904 357 L HN -0.410 7.721 8.230 0.042 0.124 0.435 358 L N -1.571 119.721 121.223 0.114 0.000 2.056 358 L HA -0.456 nan 4.340 nan 0.000 0.207 358 L C 2.276 179.211 176.870 0.109 0.000 1.078 358 L CA 3.304 58.268 54.840 0.207 0.000 0.749 358 L CB -0.634 41.556 42.059 0.218 0.000 0.901 358 L HN -0.456 7.736 8.230 0.091 0.093 0.433 359 E N -0.923 119.293 120.200 0.027 0.000 2.051 359 E HA -0.409 nan 4.350 nan 0.000 0.192 359 E C 2.253 178.814 176.600 -0.066 0.000 0.991 359 E CA 3.265 59.632 56.400 -0.055 0.000 0.799 359 E CB -0.067 29.619 29.700 -0.024 0.000 0.748 359 E HN -0.308 8.014 8.360 0.047 0.066 0.449 360 A N -0.409 122.407 122.820 -0.007 0.000 1.908 360 A HA -0.234 nan 4.320 nan 0.000 0.218 360 A C 2.128 179.736 177.584 0.040 0.000 1.181 360 A CA 3.139 55.184 52.037 0.014 0.000 0.627 360 A CB -0.612 18.398 19.000 0.016 0.000 0.818 360 A HN 0.325 8.373 8.150 0.012 0.109 0.445 361 L N -1.215 120.042 121.223 0.057 0.000 2.056 361 L HA -0.297 nan 4.340 nan 0.000 0.207 361 L C 1.792 178.663 176.870 0.002 0.000 1.078 361 L CA 2.671 57.592 54.840 0.136 0.000 0.749 361 L CB -0.475 41.756 42.059 0.288 0.000 0.901 361 L HN -0.428 7.844 8.230 0.069 0.000 0.433 362 R N -0.865 119.352 120.500 -0.471 0.000 2.073 362 R HA -0.340 nan 4.340 nan 0.000 0.234 362 R C 2.231 178.345 176.300 -0.310 0.000 1.134 362 R CA 3.596 59.170 56.100 -0.877 0.000 0.952 362 R CB -0.155 29.266 30.300 -1.465 0.000 0.850 362 R HN -0.615 7.378 8.270 -0.461 0.000 0.433 363 L N -0.784 120.328 121.223 -0.185 0.000 1.989 363 L HA -0.376 nan 4.340 nan 0.000 0.211 363 L C 1.484 178.346 176.870 -0.014 0.000 1.071 363 L CA 3.474 58.268 54.840 -0.077 0.000 0.749 363 L CB -0.372 41.670 42.059 -0.028 0.000 0.890 363 L HN -0.324 7.784 8.230 -0.203 0.000 0.431 364 Y N -0.742 119.522 120.300 -0.059 0.000 2.181 364 Y HA -0.557 nan 4.550 nan 0.000 0.288 364 Y C 1.307 177.203 175.900 -0.007 0.000 1.146 364 Y CA 3.990 62.078 58.100 -0.021 0.000 1.164 364 Y CB -0.172 38.287 38.460 -0.002 0.000 0.982 364 Y HN 0.192 8.566 8.280 0.156 0.000 0.515 365 A N -1.820 121.042 122.820 0.070 0.000 1.902 365 A HA -0.340 nan 4.320 nan 0.000 0.217 365 A C 2.360 179.913 177.584 -0.052 0.000 1.181 365 A CA 3.099 55.157 52.037 0.034 0.000 0.623 365 A CB -0.838 18.264 19.000 0.170 0.000 0.818 365 A HN 0.448 8.570 8.150 0.146 0.115 0.443 366 R N -2.993 117.472 120.500 -0.058 0.000 2.115 366 R HA -0.217 nan 4.340 nan 0.000 0.226 366 R C 1.891 178.138 176.300 -0.089 0.000 1.100 366 R CA 2.782 58.850 56.100 -0.054 0.000 0.980 366 R CB 0.049 30.319 30.300 -0.051 0.000 0.875 366 R HN -0.161 8.072 8.270 -0.063 0.000 0.445 367 R N -1.969 118.450 120.500 -0.136 0.000 2.066 367 R HA -0.177 nan 4.340 nan 0.000 0.232 367 R C 1.661 177.853 176.300 -0.181 0.000 1.131 367 R CA 2.133 58.145 56.100 -0.147 0.000 0.955 367 R CB 0.025 30.227 30.300 -0.162 0.000 0.851 367 R HN -0.329 7.852 8.270 -0.147 0.000 0.432 368 R N -2.300 118.025 120.500 -0.292 0.000 2.092 368 R HA -0.172 nan 4.340 nan 0.000 0.231 368 R C 0.653 176.872 176.300 -0.135 0.000 1.119 368 R CA 2.266 58.205 56.100 -0.268 0.000 0.970 368 R CB 0.845 30.891 30.300 -0.423 0.000 0.864 368 R HN -0.538 7.499 8.270 -0.387 0.000 0.440 369 R N -2.741 117.698 120.500 -0.101 0.000 2.639 369 R HA 0.422 nan 4.340 nan 0.000 0.273 369 R C -1.726 174.554 176.300 -0.033 0.000 1.732 369 R CA -2.745 53.325 56.100 -0.050 0.000 1.586 369 R CB 0.763 31.048 30.300 -0.025 0.000 1.263 369 R HN -0.562 7.638 8.270 -0.117 0.000 0.615 370 P HA 0.007 nan 4.420 nan 0.000 0.233 370 P C -0.468 176.821 177.300 -0.018 0.000 1.167 370 P CA 1.539 64.624 63.100 -0.025 0.000 0.770 370 P CB 0.112 31.794 31.700 -0.030 0.000 0.837 371 S N -1.421 114.266 115.700 -0.022 0.000 2.474 371 S HA -0.128 nan 4.470 nan 0.000 0.235 371 S C -0.498 174.084 174.600 -0.029 0.000 0.997 371 S CA 1.523 59.708 58.200 -0.025 0.000 0.949 371 S CB 0.261 63.446 63.200 -0.025 0.000 0.766 371 S HN 0.055 8.293 8.310 -0.025 0.056 0.517 372 Q N -0.163 119.629 119.800 -0.014 0.000 2.891 372 Q HA 0.514 nan 4.340 nan 0.000 0.242 372 Q C -1.802 174.224 176.000 0.043 0.000 0.959 372 Q CA -2.881 52.917 55.803 -0.009 0.000 0.707 372 Q CB -0.098 28.642 28.738 0.004 0.000 1.283 372 Q HN -0.595 7.616 8.270 -0.006 0.055 0.480 373 P HA -0.045 nan 4.420 nan 0.000 0.242 373 P C -0.686 176.810 177.300 0.327 0.000 1.197 373 P CA 1.045 64.235 63.100 0.150 0.000 0.765 373 P CB -0.067 31.710 31.700 0.127 0.000 0.936 374 Y N -3.095 117.233 120.300 0.047 0.000 2.490 374 Y HA 0.045 nan 4.550 nan 0.000 0.281 374 Y C 1.237 177.169 175.900 0.054 0.000 1.174 374 Y CA -2.002 56.127 58.100 0.048 0.000 1.295 374 Y CB -1.335 37.140 38.460 0.024 0.000 1.062 374 Y HN -0.283 8.068 8.280 0.212 0.055 0.522 375 M N 1.293 121.025 119.600 0.220 0.000 2.086 375 M HA -0.383 nan 4.480 nan 0.000 0.261 375 M C 1.307 177.710 176.300 0.172 0.000 1.067 375 M CA 2.243 57.638 55.300 0.158 0.000 1.116 375 M CB -0.848 31.830 32.600 0.129 0.000 1.348 375 M HN -0.582 7.767 8.290 0.208 0.066 0.407 376 F N -0.829 119.154 119.950 0.056 0.000 2.046 376 F HA -0.193 nan 4.527 nan 0.000 0.297 376 F C -1.688 174.121 175.800 0.015 0.000 1.123 376 F CA 5.653 63.676 58.000 0.038 0.000 1.199 376 F CB -2.546 36.476 39.000 0.037 0.000 0.972 376 F HN -0.023 8.477 8.300 0.333 0.000 0.474 377 P HA -0.224 nan 4.420 nan 0.000 0.220 377 P C 1.961 179.132 177.300 -0.215 0.000 1.148 377 P CA 2.675 65.597 63.100 -0.295 0.000 0.803 377 P CB -0.637 30.937 31.700 -0.210 0.000 0.782 378 R N -1.576 118.863 120.500 -0.102 0.000 2.092 378 R HA -0.230 nan 4.340 nan 0.000 0.231 378 R C 2.734 178.994 176.300 -0.067 0.000 1.119 378 R CA 3.560 59.627 56.100 -0.055 0.000 0.970 378 R CB -0.202 30.108 30.300 0.017 0.000 0.864 378 R HN -0.315 7.837 8.270 -0.037 0.096 0.440 379 M N -0.372 119.184 119.600 -0.073 0.000 2.175 379 M HA -0.355 nan 4.480 nan 0.000 0.264 379 M C 2.447 178.682 176.300 -0.109 0.000 1.063 379 M CA 3.882 59.147 55.300 -0.058 0.000 1.119 379 M CB 0.082 32.678 32.600 -0.007 0.000 1.377 379 M HN 0.087 8.255 8.290 -0.062 0.084 0.415 380 L N -1.551 119.530 121.223 -0.237 0.000 2.046 380 L HA -0.384 nan 4.340 nan 0.000 0.208 380 L C 2.676 179.466 176.870 -0.133 0.000 1.077 380 L CA 2.847 57.542 54.840 -0.242 0.000 0.747 380 L CB -0.412 41.393 42.059 -0.424 0.000 0.896 380 L HN -0.100 7.859 8.230 -0.334 0.071 0.432 381 M N -1.235 118.293 119.600 -0.120 0.000 2.279 381 M HA -0.387 nan 4.480 nan 0.000 0.264 381 M C 1.803 178.094 176.300 -0.014 0.000 1.062 381 M CA 3.688 58.948 55.300 -0.066 0.000 1.099 381 M CB -0.191 32.370 32.600 -0.065 0.000 1.394 381 M HN -0.064 8.134 8.290 -0.152 0.000 0.426 382 K N -1.293 119.107 120.400 0.001 0.000 2.360 382 K HA -0.221 nan 4.320 nan 0.000 0.201 382 K C 2.281 178.946 176.600 0.108 0.000 1.046 382 K CA 2.124 58.458 56.287 0.078 0.000 0.945 382 K CB -0.820 31.715 32.500 0.058 0.000 0.750 382 K HN -0.601 7.507 8.250 -0.031 0.123 0.464 383 I N -0.942 119.649 120.570 0.035 0.000 2.315 383 I HA -0.398 nan 4.170 nan 0.000 0.248 383 I C 1.317 177.440 176.117 0.009 0.000 1.117 383 I CA 4.032 65.343 61.300 0.018 0.000 1.404 383 I CB -0.305 37.688 38.000 -0.011 0.000 1.071 383 I HN -0.060 7.975 8.210 -0.001 0.174 0.419 384 T N 2.506 117.065 114.554 0.007 0.000 2.746 384 T HA -0.324 nan 4.350 nan 0.000 0.267 384 T C 1.863 176.570 174.700 0.011 0.000 1.039 384 T CA 4.935 67.036 62.100 0.002 0.000 1.142 384 T CB -0.695 68.171 68.868 -0.003 0.000 0.866 384 T HN -0.445 7.703 8.240 0.002 0.094 0.444 385 D N 1.819 122.254 120.400 0.059 0.000 2.097 385 D HA -0.226 nan 4.640 nan 0.000 0.195 385 D C 1.966 178.230 176.300 -0.059 0.000 0.989 385 D CA 3.006 57.060 54.000 0.091 0.000 0.827 385 D CB -0.699 40.285 40.800 0.307 0.000 0.966 385 D HN -0.662 7.681 8.370 0.079 0.074 0.456 386 L N -0.420 120.744 121.223 -0.098 0.000 2.079 386 L HA -0.320 nan 4.340 nan 0.000 0.210 386 L C 1.844 178.588 176.870 -0.210 0.000 1.081 386 L CA 2.880 57.520 54.840 -0.332 0.000 0.752 386 L CB -0.013 41.956 42.059 -0.151 0.000 0.896 386 L HN -0.211 8.061 8.230 0.070 0.000 0.433 387 R N -1.868 118.570 120.500 -0.103 0.000 2.148 387 R HA -0.231 nan 4.340 nan 0.000 0.227 387 R C 2.250 178.506 176.300 -0.073 0.000 1.103 387 R CA 3.204 59.261 56.100 -0.073 0.000 0.983 387 R CB -0.380 29.897 30.300 -0.039 0.000 0.874 387 R HN -0.008 8.130 8.270 -0.067 0.092 0.451 388 G N -0.988 107.765 108.800 -0.078 0.000 2.408 388 G HA2 -0.165 nan 3.960 nan 0.000 0.215 388 G HA3 -0.165 nan 3.960 nan 0.000 0.215 388 G C 1.256 176.110 174.900 -0.077 0.000 1.156 388 G CA 1.525 46.590 45.100 -0.058 0.000 0.793 388 G HN -0.386 7.714 8.290 -0.080 0.142 0.535 389 I N 1.792 122.273 120.570 -0.148 0.000 2.353 389 I HA -0.263 nan 4.170 nan 0.000 0.248 389 I C 1.427 177.484 176.117 -0.101 0.000 1.119 389 I CA 2.001 63.211 61.300 -0.150 0.000 1.417 389 I CB 0.225 38.028 38.000 -0.328 0.000 1.078 389 I HN -0.359 7.726 8.210 -0.208 0.000 0.421 390 S N -0.281 115.348 115.700 -0.117 0.000 2.402 390 S HA -0.297 nan 4.470 nan 0.000 0.229 390 S C 2.328 176.906 174.600 -0.037 0.000 1.021 390 S CA 3.921 62.081 58.200 -0.066 0.000 0.974 390 S CB -0.273 62.884 63.200 -0.072 0.000 0.800 390 S HN 0.006 8.221 8.310 -0.158 0.000 0.484 391 T N -0.399 114.131 114.554 -0.039 0.000 2.857 391 T HA -0.116 nan 4.350 nan 0.000 0.266 391 T C 2.056 176.746 174.700 -0.018 0.000 1.048 391 T CA 3.400 65.485 62.100 -0.024 0.000 1.139 391 T CB -0.599 68.255 68.868 -0.023 0.000 0.874 391 T HN -0.349 7.859 8.240 -0.052 0.000 0.455 392 K N 1.658 122.047 120.400 -0.017 0.000 2.155 392 K HA -0.212 nan 4.320 nan 0.000 0.203 392 K C 2.391 178.992 176.600 0.001 0.000 1.052 392 K CA 2.669 58.953 56.287 -0.005 0.000 0.948 392 K CB -0.307 32.195 32.500 0.004 0.000 0.728 392 K HN -0.545 7.612 8.250 -0.028 0.077 0.448 393 G N -1.489 107.312 108.800 0.001 0.000 2.418 393 G HA2 -0.217 nan 3.960 nan 0.000 0.217 393 G HA3 -0.217 nan 3.960 nan 0.000 0.217 393 G C 0.741 175.633 174.900 -0.014 0.000 1.158 393 G CA 1.819 46.921 45.100 0.003 0.000 0.771 393 G HN 0.094 8.163 8.290 -0.008 0.217 0.545 394 A N 1.335 124.148 122.820 -0.012 0.000 1.902 394 A HA -0.273 nan 4.320 nan 0.000 0.217 394 A C 2.302 179.875 177.584 -0.018 0.000 1.181 394 A CA 2.802 54.832 52.037 -0.012 0.000 0.623 394 A CB -0.775 18.219 19.000 -0.010 0.000 0.818 394 A HN 0.048 8.009 8.150 -0.012 0.182 0.443 395 E N -2.004 118.185 120.200 -0.018 0.000 2.110 395 E HA -0.368 nan 4.350 nan 0.000 0.193 395 E C 2.320 178.900 176.600 -0.033 0.000 0.988 395 E CA 2.691 59.078 56.400 -0.021 0.000 0.804 395 E CB -0.067 29.624 29.700 -0.015 0.000 0.745 395 E HN -0.505 7.847 8.360 -0.015 0.000 0.458 396 R N -0.884 119.593 120.500 -0.038 0.000 2.148 396 R HA -0.214 nan 4.340 nan 0.000 0.227 396 R C 1.839 178.086 176.300 -0.088 0.000 1.103 396 R CA 2.137 58.200 56.100 -0.062 0.000 0.983 396 R CB -0.663 29.599 30.300 -0.064 0.000 0.874 396 R HN -0.402 7.744 8.270 -0.028 0.107 0.451 397 A N -0.569 122.211 122.820 -0.066 0.000 1.969 397 A HA -0.157 nan 4.320 nan 0.000 0.218 397 A C 2.735 180.273 177.584 -0.076 0.000 1.169 397 A CA 2.904 54.900 52.037 -0.068 0.000 0.635 397 A CB -1.213 17.774 19.000 -0.022 0.000 0.810 397 A HN -0.273 7.718 8.150 -0.047 0.131 0.445 398 I N -0.254 120.280 120.570 -0.059 0.000 2.058 398 I HA -0.441 nan 4.170 nan 0.000 0.235 398 I C 1.970 178.042 176.117 -0.074 0.000 1.053 398 I CA 2.278 63.545 61.300 -0.054 0.000 1.313 398 I CB -1.770 36.207 38.000 -0.039 0.000 1.039 398 I HN -0.823 7.232 8.210 -0.050 0.125 0.396 399 T N -0.734 113.774 114.554 -0.077 0.000 2.737 399 T HA -0.364 nan 4.350 nan 0.000 0.269 399 T C 2.464 177.086 174.700 -0.130 0.000 1.040 399 T CA 3.472 65.520 62.100 -0.088 0.000 1.142 399 T CB -0.556 68.266 68.868 -0.077 0.000 0.861 399 T HN -0.655 7.544 8.240 -0.067 0.000 0.456 400 L N 0.892 122.013 121.223 -0.170 0.000 2.042 400 L HA -0.472 nan 4.340 nan 0.000 0.210 400 L C 1.675 178.387 176.870 -0.263 0.000 1.076 400 L CA 3.094 57.772 54.840 -0.270 0.000 0.749 400 L CB -0.295 41.554 42.059 -0.350 0.000 0.893 400 L HN 0.025 8.160 8.230 -0.149 0.005 0.432 401 K N -1.820 118.473 120.400 -0.178 0.000 2.063 401 K HA -0.340 nan 4.320 nan 0.000 0.208 401 K C 2.697 179.227 176.600 -0.116 0.000 1.048 401 K CA 3.351 59.559 56.287 -0.131 0.000 0.928 401 K CB -0.386 32.069 32.500 -0.074 0.000 0.713 401 K HN -0.178 7.783 8.250 -0.146 0.201 0.442 402 M N -1.746 117.792 119.600 -0.103 0.000 2.159 402 M HA -0.238 nan 4.480 nan 0.000 0.263 402 M C 1.492 177.734 176.300 -0.097 0.000 1.063 402 M CA 2.745 57.996 55.300 -0.082 0.000 1.110 402 M CB -0.251 32.308 32.600 -0.068 0.000 1.374 402 M HN -0.724 7.412 8.290 -0.103 0.092 0.411 403 E N -2.217 117.900 120.200 -0.139 0.000 2.299 403 E HA -0.059 nan 4.350 nan 0.000 0.193 403 E C 0.831 177.326 176.600 -0.176 0.000 0.998 403 E CA 0.860 57.170 56.400 -0.151 0.000 0.851 403 E CB 0.585 30.180 29.700 -0.174 0.000 0.795 403 E HN -0.584 7.549 8.360 -0.160 0.132 0.492 404 I N -2.751 117.685 120.570 -0.222 0.000 2.612 404 I HA 0.283 nan 4.170 nan 0.000 0.295 404 I C -1.449 174.622 176.117 -0.078 0.000 1.011 404 I CA -2.916 58.262 61.300 -0.203 0.000 1.326 404 I CB 0.219 38.029 38.000 -0.317 0.000 1.427 404 I HN -0.511 7.560 8.210 -0.231 0.000 0.537 405 P HA 0.035 nan 4.420 nan 0.000 0.249 405 P C -1.242 176.075 177.300 0.027 0.000 1.229 405 P CA 0.229 63.333 63.100 0.007 0.000 0.788 405 P CB 0.202 31.916 31.700 0.024 0.000 1.072 406 G N 0.363 109.189 108.800 0.043 0.000 2.682 406 G HA2 0.357 nan 3.960 nan 0.000 0.290 406 G HA3 0.357 nan 3.960 nan 0.000 0.290 406 G C -3.377 171.563 174.900 0.066 0.000 1.425 406 G CA -1.505 43.631 45.100 0.060 0.000 0.807 406 G HN -0.500 7.729 8.290 0.035 0.082 0.482 407 P HA 0.091 nan 4.420 nan 0.000 0.274 407 P C -0.430 176.947 177.300 0.129 0.000 1.237 407 P CA -0.543 62.598 63.100 0.068 0.000 0.793 407 P CB 0.968 32.698 31.700 0.051 0.000 0.977 408 M N 0.171 119.859 119.600 0.147 0.000 2.232 408 M HA 0.052 nan 4.480 nan 0.000 0.321 408 M C -1.129 175.267 176.300 0.159 0.000 1.101 408 M CA -0.659 54.798 55.300 0.261 0.000 1.181 408 M CB -1.066 31.687 32.600 0.255 0.000 1.432 408 M HN -0.042 8.307 8.290 0.098 0.000 0.457 409 P HA 0.005 nan 4.420 nan 0.000 0.266 409 P C -0.880 176.439 177.300 0.033 0.000 1.193 409 P CA -0.675 62.445 63.100 0.033 0.000 0.770 409 P CB -0.401 31.273 31.700 -0.043 0.000 0.836 410 P HA -0.205 nan 4.420 nan 0.000 0.216 410 P C 1.183 178.490 177.300 0.012 0.000 1.153 410 P CA 2.732 65.842 63.100 0.016 0.000 0.858 410 P CB -0.028 31.678 31.700 0.010 0.000 0.789 411 L N -3.463 117.760 121.223 0.000 0.000 2.141 411 L HA -0.169 nan 4.340 nan 0.000 0.209 411 L C 2.408 179.279 176.870 0.002 0.000 1.094 411 L CA 2.612 57.451 54.840 -0.002 0.000 0.763 411 L CB -0.544 41.507 42.059 -0.014 0.000 0.908 411 L HN -0.192 8.033 8.230 -0.008 0.000 0.437 412 I N -0.633 119.940 120.570 0.004 0.000 2.315 412 I HA -0.525 nan 4.170 nan 0.000 0.248 412 I C 1.925 178.066 176.117 0.039 0.000 1.117 412 I CA 3.666 64.979 61.300 0.022 0.000 1.404 412 I CB -0.452 37.576 38.000 0.046 0.000 1.071 412 I HN -0.804 7.387 8.210 -0.001 0.019 0.419 413 R N -1.062 119.462 120.500 0.040 0.000 2.092 413 R HA -0.327 nan 4.340 nan 0.000 0.231 413 R C 2.231 178.545 176.300 0.025 0.000 1.119 413 R CA 3.335 59.457 56.100 0.036 0.000 0.970 413 R CB -0.304 30.017 30.300 0.035 0.000 0.864 413 R HN -0.376 7.820 8.270 0.039 0.097 0.440 414 E N -1.465 118.747 120.200 0.021 0.000 2.077 414 E HA -0.271 nan 4.350 nan 0.000 0.193 414 E C 2.221 178.833 176.600 0.019 0.000 0.989 414 E CA 2.404 58.815 56.400 0.018 0.000 0.800 414 E CB -0.233 29.477 29.700 0.017 0.000 0.746 414 E HN -0.401 7.895 8.360 0.020 0.076 0.452 415 M N -0.153 119.458 119.600 0.018 0.000 2.108 415 M HA -0.292 nan 4.480 nan 0.000 0.261 415 M C 1.402 177.713 176.300 0.017 0.000 1.066 415 M CA 3.621 58.932 55.300 0.018 0.000 1.107 415 M CB 0.141 32.749 32.600 0.013 0.000 1.356 415 M HN -0.522 7.779 8.290 0.017 0.000 0.406 416 L N -5.779 115.456 121.223 0.019 0.000 2.599 416 L HA 0.024 nan 4.340 nan 0.000 0.230 416 L C -0.122 176.754 176.870 0.011 0.000 1.141 416 L CA -0.158 54.691 54.840 0.015 0.000 0.877 416 L CB -0.375 41.695 42.059 0.019 0.000 1.009 416 L HN -0.792 7.452 8.230 0.022 0.000 0.447 417 E N 1.127 121.335 120.200 0.013 0.000 1.986 417 E HA 0.013 nan 4.350 nan 0.000 0.264 417 E C -1.861 174.745 176.600 0.010 0.000 1.023 417 E CA -0.770 55.636 56.400 0.010 0.000 0.834 417 E CB -0.492 29.214 29.700 0.011 0.000 1.111 417 E HN -0.637 7.554 8.360 0.015 0.179 0.417 418 N N 3.053 121.758 118.700 0.008 0.000 2.636 418 N HA 0.307 nan 4.740 nan 0.000 0.261 418 N C -2.792 172.721 175.510 0.005 0.000 1.195 418 N CA -1.518 51.537 53.050 0.008 0.000 0.902 418 N CB 0.299 38.793 38.487 0.011 0.000 1.627 418 N HN -0.447 7.936 8.380 0.006 0.000 0.491 419 P HA 0.000 nan 4.420 nan 0.000 0.216 419 P CA 0.000 63.101 63.100 0.002 0.000 0.800 419 P CB 0.000 31.702 31.700 0.003 0.000 0.726