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 2i4z_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.002 0.000 0.812 208 S N 2.421 118.119 115.700 -0.004 0.000 2.469 208 S HA -0.161 4.311 4.470 0.002 0.000 0.238 208 S C 1.807 176.406 174.600 -0.001 0.000 0.998 208 S CA 0.990 59.186 58.200 -0.007 0.000 0.957 208 S CB -0.132 63.060 63.200 -0.012 0.000 0.764 208 S HN 0.567 nan 8.310 nan 0.000 0.514 209 A N 2.351 125.172 122.820 0.002 0.000 1.898 209 A HA -0.090 4.231 4.320 0.002 0.000 0.216 209 A C 2.020 179.611 177.584 0.011 0.000 1.181 209 A CA 1.496 53.537 52.037 0.006 0.000 0.620 209 A CB -0.713 18.291 19.000 0.005 0.000 0.819 209 A HN 0.466 nan 8.150 nan 0.000 0.442 210 D N 0.056 120.461 120.400 0.010 0.000 2.178 210 D HA -0.082 4.560 4.640 0.002 0.000 0.202 210 D C 1.935 178.248 176.300 0.021 0.000 0.974 210 D CA 0.884 54.892 54.000 0.013 0.000 0.841 210 D CB -0.206 40.600 40.800 0.010 0.000 0.953 210 D HN 0.458 nan 8.370 nan 0.000 0.478 211 L N 0.480 121.713 121.223 0.017 0.000 2.141 211 L HA -0.106 4.235 4.340 0.002 0.000 0.209 211 L C 2.438 179.327 176.870 0.030 0.000 1.094 211 L CA 0.756 55.609 54.840 0.022 0.000 0.763 211 L CB -0.185 41.877 42.059 0.005 0.000 0.908 211 L HN -0.101 nan 8.230 nan 0.000 0.437 212 R N 0.237 120.752 120.500 0.024 0.000 2.115 212 R HA 0.005 4.346 4.340 0.002 0.000 0.226 212 R C 2.282 178.613 176.300 0.053 0.000 1.100 212 R CA 1.253 57.371 56.100 0.030 0.000 0.980 212 R CB -0.863 29.448 30.300 0.019 0.000 0.875 212 R HN 0.313 nan 8.270 nan 0.000 0.445 213 A N 1.191 124.042 122.820 0.051 0.000 1.930 213 A HA -0.114 4.208 4.320 0.002 0.000 0.217 213 A C 2.147 179.792 177.584 0.102 0.000 1.175 213 A CA 0.961 53.037 52.037 0.065 0.000 0.627 213 A CB -0.450 18.574 19.000 0.040 0.000 0.815 213 A HN 0.203 nan 8.150 nan 0.000 0.443 214 L N -0.109 121.170 121.223 0.093 0.000 2.046 214 L HA -0.042 4.299 4.340 0.002 0.000 0.208 214 L C 2.632 179.604 176.870 0.170 0.000 1.077 214 L CA 2.176 57.095 54.840 0.133 0.000 0.747 214 L CB -0.909 41.208 42.059 0.097 0.000 0.896 214 L HN 0.335 nan 8.230 nan 0.000 0.432 215 A N -0.667 122.226 122.820 0.123 0.000 1.908 215 A HA -0.254 4.067 4.320 0.002 0.000 0.218 215 A C 2.326 180.005 177.584 0.159 0.000 1.181 215 A CA 2.069 54.177 52.037 0.118 0.000 0.627 215 A CB -0.539 18.499 19.000 0.064 0.000 0.818 215 A HN 0.431 nan 8.150 nan 0.000 0.445 216 K N -1.151 119.346 120.400 0.160 0.000 2.057 216 K HA -0.135 4.187 4.320 0.002 0.000 0.207 216 K C 1.989 178.717 176.600 0.213 0.000 1.049 216 K CA 1.645 58.050 56.287 0.197 0.000 0.931 216 K CB -0.448 32.144 32.500 0.153 0.000 0.714 216 K HN 0.755 nan 8.250 nan 0.000 0.440 217 H N 0.438 119.578 119.070 0.116 0.000 2.290 217 H HA -0.064 4.494 4.556 0.003 0.000 0.298 217 H C 1.623 177.034 175.328 0.138 0.000 1.087 217 H CA 1.984 58.090 56.048 0.097 0.000 1.291 217 H CB -0.295 29.505 29.762 0.063 0.000 1.369 217 H HN 0.064 nan 8.280 nan 0.000 0.492 218 L N -0.871 120.355 121.223 0.005 0.000 2.046 218 L HA -0.203 4.138 4.340 0.002 0.000 0.208 218 L C 2.359 179.388 176.870 0.265 0.000 1.077 218 L CA 1.499 56.388 54.840 0.081 0.000 0.747 218 L CB -0.664 41.527 42.059 0.220 0.000 0.896 218 L HN 0.344 nan 8.230 nan 0.000 0.432 219 Y N 1.069 121.420 120.300 0.085 0.000 2.181 219 Y HA -0.299 4.249 4.550 -0.003 0.000 0.288 219 Y C 2.208 178.191 175.900 0.140 0.000 1.146 219 Y CA 1.721 59.862 58.100 0.068 0.000 1.164 219 Y CB -0.474 37.996 38.460 0.018 0.000 0.982 219 Y HN 0.262 nan 8.280 nan 0.000 0.515 220 D N -0.938 119.444 120.400 -0.031 0.000 2.097 220 D HA -0.167 4.474 4.640 0.002 0.000 0.195 220 D C 2.144 178.406 176.300 -0.064 0.000 0.989 220 D CA 1.944 55.869 54.000 -0.125 0.000 0.827 220 D CB -0.076 40.702 40.800 -0.038 0.000 0.966 220 D HN 0.326 nan 8.370 nan 0.000 0.456 221 S N -1.206 114.482 115.700 -0.021 0.000 2.402 221 S HA -0.140 4.331 4.470 0.002 0.000 0.229 221 S C 1.653 176.382 174.600 0.215 0.000 1.021 221 S CA 0.614 58.837 58.200 0.038 0.000 0.974 221 S CB -0.500 62.661 63.200 -0.065 0.000 0.800 221 S HN 0.452 nan 8.310 nan 0.000 0.484 222 Y N 2.216 122.618 120.300 0.171 0.000 2.163 222 Y HA -0.111 4.439 4.550 -0.001 0.000 0.288 222 Y C 1.963 177.890 175.900 0.044 0.000 1.136 222 Y CA 1.288 59.442 58.100 0.090 0.000 1.147 222 Y CB -0.213 38.315 38.460 0.112 0.000 0.987 222 Y HN 0.097 nan 8.280 nan 0.000 0.509 223 I N 0.960 121.616 120.570 0.144 0.000 2.226 223 I HA -0.284 3.888 4.170 0.002 0.000 0.245 223 I C 1.985 178.052 176.117 -0.084 0.000 1.100 223 I CA 1.673 62.969 61.300 -0.007 0.000 1.374 223 I CB -1.150 36.760 38.000 -0.150 0.000 1.057 223 I HN 0.328 nan 8.210 nan 0.000 0.413 224 K N 0.149 120.491 120.400 -0.097 0.000 2.288 224 K HA -0.012 4.310 4.320 0.002 0.000 0.201 224 K C 2.054 178.535 176.600 -0.198 0.000 1.048 224 K CA 0.991 57.207 56.287 -0.118 0.000 0.956 224 K CB 0.030 32.477 32.500 -0.088 0.000 0.746 224 K HN 0.164 nan 8.250 nan 0.000 0.461 225 S N -0.015 115.482 115.700 -0.338 0.000 2.483 225 S HA 0.154 4.625 4.470 0.002 0.000 0.221 225 S C -0.095 174.015 174.600 -0.817 0.000 1.030 225 S CA 0.102 57.933 58.200 -0.615 0.000 0.925 225 S CB 0.233 62.934 63.200 -0.831 0.000 0.795 225 S HN 0.051 nan 8.310 nan 0.000 0.511 226 F N 1.670 121.447 119.950 -0.287 0.000 2.375 226 F HA 0.431 4.958 4.527 0.001 0.000 0.361 226 F C -2.001 173.665 175.800 -0.223 0.000 1.117 226 F CA -2.564 55.242 58.000 -0.324 0.000 1.037 226 F CB 0.939 39.590 39.000 -0.581 0.000 1.192 226 F HN -0.096 nan 8.300 nan 0.000 0.452 227 P HA -0.142 nan 4.420 nan 0.000 0.216 227 P C -0.017 177.290 177.300 0.011 0.000 1.150 227 P CA 1.019 64.112 63.100 -0.011 0.000 0.837 227 P CB 0.386 32.078 31.700 -0.013 0.000 0.786 228 L N 0.424 121.659 121.223 0.019 0.000 2.337 228 L HA 0.329 4.671 4.340 0.002 0.000 0.269 228 L C 0.235 177.117 176.870 0.019 0.000 1.018 228 L CA -0.650 54.205 54.840 0.025 0.000 0.876 228 L CB 0.049 42.126 42.059 0.029 0.000 1.236 228 L HN -0.110 nan 8.230 nan 0.000 0.436 229 T N 0.134 114.722 114.554 0.056 0.000 2.754 229 T HA 0.180 4.531 4.350 0.002 0.000 0.286 229 T C 1.064 175.837 174.700 0.123 0.000 0.997 229 T CA -0.109 62.062 62.100 0.118 0.000 0.982 229 T CB 0.860 69.851 68.868 0.206 0.000 1.027 229 T HN 0.648 nan 8.240 nan 0.000 0.529 230 K N 0.147 120.650 120.400 0.171 0.000 2.097 230 K HA -0.008 4.313 4.320 0.002 0.000 0.205 230 K C 2.454 179.123 176.600 0.114 0.000 1.050 230 K CA 1.008 57.376 56.287 0.134 0.000 0.938 230 K CB -0.819 31.769 32.500 0.146 0.000 0.718 230 K HN 0.704 nan 8.250 nan 0.000 0.442 231 A N 1.641 124.538 122.820 0.129 0.000 1.883 231 A HA -0.236 4.085 4.320 0.002 0.000 0.217 231 A C 2.050 179.684 177.584 0.083 0.000 1.186 231 A CA 2.041 54.139 52.037 0.101 0.000 0.624 231 A CB -0.504 18.567 19.000 0.117 0.000 0.822 231 A HN 0.390 nan 8.150 nan 0.000 0.444 232 K N -0.411 120.042 120.400 0.087 0.000 2.057 232 K HA 0.018 4.339 4.320 0.002 0.000 0.206 232 K C 2.113 178.753 176.600 0.068 0.000 1.050 232 K CA 1.273 57.602 56.287 0.069 0.000 0.935 232 K CB -0.375 32.164 32.500 0.065 0.000 0.715 232 K HN 0.337 nan 8.250 nan 0.000 0.439 233 A N 1.424 124.290 122.820 0.078 0.000 1.883 233 A HA -0.180 4.142 4.320 0.002 0.000 0.217 233 A C 2.014 179.644 177.584 0.077 0.000 1.186 233 A CA 1.517 53.604 52.037 0.084 0.000 0.624 233 A CB -0.505 18.550 19.000 0.092 0.000 0.822 233 A HN 0.220 nan 8.150 nan 0.000 0.444 234 R N -0.191 120.352 120.500 0.070 0.000 2.092 234 R HA -0.002 4.340 4.340 0.002 0.000 0.231 234 R C 2.326 178.649 176.300 0.037 0.000 1.119 234 R CA 1.380 57.513 56.100 0.055 0.000 0.970 234 R CB -1.536 28.795 30.300 0.052 0.000 0.864 234 R HN 0.539 nan 8.270 nan 0.000 0.440 235 A N 1.069 123.912 122.820 0.039 0.000 1.933 235 A HA -0.078 4.243 4.320 0.002 0.000 0.218 235 A C 2.311 179.907 177.584 0.019 0.000 1.175 235 A CA 1.130 53.184 52.037 0.028 0.000 0.628 235 A CB -0.436 18.584 19.000 0.033 0.000 0.814 235 A HN 0.197 nan 8.150 nan 0.000 0.444 236 I N -0.585 120.002 120.570 0.028 0.000 2.286 236 I HA -0.207 3.964 4.170 0.002 0.000 0.245 236 I C 2.347 178.455 176.117 -0.015 0.000 1.104 236 I CA 0.927 62.239 61.300 0.019 0.000 1.397 236 I CB -0.298 37.731 38.000 0.047 0.000 1.072 236 I HN 0.274 nan 8.210 nan 0.000 0.417 237 L N 0.323 121.541 121.223 -0.009 0.000 2.056 237 L HA -0.156 4.185 4.340 0.002 0.000 0.207 237 L C 2.441 179.268 176.870 -0.071 0.000 1.078 237 L CA 1.819 56.623 54.840 -0.059 0.000 0.749 237 L CB -0.818 41.246 42.059 0.008 0.000 0.901 237 L HN 0.394 nan 8.230 nan 0.000 0.433 238 T N -2.806 111.729 114.554 -0.030 0.000 3.252 238 T HA 0.274 4.625 4.350 0.002 0.000 0.250 238 T C 1.346 176.027 174.700 -0.033 0.000 1.123 238 T CA 0.207 62.290 62.100 -0.028 0.000 1.006 238 T CB -0.328 68.535 68.868 -0.008 0.000 0.992 238 T HN 0.492 nan 8.240 nan 0.000 0.547 239 G N 2.753 111.528 108.800 -0.042 0.000 2.698 239 G HA2 -0.492 3.469 3.960 0.002 0.000 0.337 239 G HA3 -0.492 3.469 3.960 0.002 0.000 0.337 239 G C 0.556 175.444 174.900 -0.020 0.000 1.286 239 G CA 1.291 46.369 45.100 -0.036 0.000 1.000 239 G HN 1.064 nan 8.290 nan 0.000 0.547 240 K N -0.455 119.933 120.400 -0.020 0.000 3.193 240 K HA -0.177 4.144 4.320 0.002 0.000 0.294 240 K C 0.594 177.190 176.600 -0.007 0.000 1.185 240 K CA 3.237 59.517 56.287 -0.012 0.000 0.866 240 K CB -2.051 30.443 32.500 -0.009 0.000 1.227 240 K HN 2.032 nan 8.250 nan 0.000 0.467 241 T N -5.753 108.797 114.554 -0.007 0.000 2.916 241 T HA 0.677 5.029 4.350 0.002 0.000 0.292 241 T C 0.721 175.421 174.700 -0.000 0.000 1.064 241 T CA -0.212 61.888 62.100 -0.001 0.000 1.011 241 T CB 1.992 70.862 68.868 0.003 0.000 1.152 241 T HN -0.051 nan 8.240 nan 0.000 0.510 242 T N -0.283 114.274 114.554 0.005 0.000 2.958 242 T HA 0.158 4.509 4.350 0.002 0.000 0.256 242 T C 1.144 175.851 174.700 0.012 0.000 0.983 242 T CA 0.130 62.234 62.100 0.007 0.000 0.924 242 T CB 0.051 68.923 68.868 0.007 0.000 1.136 242 T HN 0.765 nan 8.240 nan 0.000 0.506 243 D N 2.100 122.507 120.400 0.012 0.000 2.183 243 D HA -0.029 4.612 4.640 0.002 0.000 0.205 243 D C 1.353 177.666 176.300 0.020 0.000 0.962 243 D CA 0.770 54.779 54.000 0.015 0.000 0.849 243 D CB 0.309 41.117 40.800 0.013 0.000 0.978 243 D HN 0.237 nan 8.370 nan 0.000 0.488 244 K N 0.586 120.999 120.400 0.021 0.000 3.084 244 K HA 0.212 4.533 4.320 0.002 0.000 0.210 244 K C -0.596 176.022 176.600 0.030 0.000 1.137 244 K CA -0.474 55.831 56.287 0.029 0.000 1.010 244 K CB 0.200 32.718 32.500 0.030 0.000 0.806 244 K HN 0.037 nan 8.250 nan 0.000 0.460 245 S N 1.781 117.498 115.700 0.029 0.000 2.523 245 S HA 0.438 4.909 4.470 0.002 0.000 0.275 245 S C -1.974 172.661 174.600 0.058 0.000 1.281 245 S CA -0.945 57.268 58.200 0.023 0.000 1.050 245 S CB 0.847 64.055 63.200 0.015 0.000 0.937 245 S HN 0.268 nan 8.310 nan 0.000 0.492 246 P HA 0.365 nan 4.420 nan 0.000 0.281 246 P C -1.002 176.407 177.300 0.182 0.000 1.264 246 P CA -0.755 62.428 63.100 0.140 0.000 0.824 246 P CB 0.586 32.382 31.700 0.158 0.000 1.092 247 F N 1.600 121.622 119.950 0.121 0.000 2.410 247 F HA 0.281 4.809 4.527 0.002 0.000 0.348 247 F C -0.467 175.451 175.800 0.197 0.000 1.106 247 F CA -0.353 57.726 58.000 0.131 0.000 1.163 247 F CB 0.737 39.810 39.000 0.121 0.000 1.129 247 F HN -0.035 nan 8.300 nan 0.000 0.516 248 V N 7.579 127.191 119.914 -0.504 0.000 2.383 248 V HA 0.255 4.377 4.120 0.002 0.000 0.275 248 V C 0.010 175.959 176.094 -0.242 0.000 1.036 248 V CA -0.741 61.465 62.300 -0.157 0.000 0.889 248 V CB 1.057 32.865 31.823 -0.025 0.000 0.985 248 V HN 0.431 nan 8.190 nan 0.000 0.459 249 I N 7.110 127.666 120.570 -0.023 0.000 2.304 249 I HA 0.267 4.438 4.170 0.002 0.000 0.291 249 I C 0.288 176.279 176.117 -0.209 0.000 1.018 249 I CA 0.017 61.220 61.300 -0.161 0.000 1.260 249 I CB 0.560 38.478 38.000 -0.137 0.000 1.390 249 I HN 0.890 nan 8.210 nan 0.000 0.475 250 Y N 3.341 123.394 120.300 -0.411 0.000 2.610 250 Y HA 0.422 4.973 4.550 0.002 0.000 0.254 250 Y C -0.574 175.111 175.900 -0.359 0.000 1.110 250 Y CA -0.853 57.072 58.100 -0.291 0.000 1.238 250 Y CB 0.455 38.848 38.460 -0.112 0.000 1.322 250 Y HN 0.486 nan 8.280 nan 0.000 0.547 251 D N -1.796 117.944 120.400 -1.100 0.000 2.710 251 D HA 0.131 4.773 4.640 0.002 0.000 0.276 251 D C 0.578 176.528 176.300 -0.583 0.000 1.267 251 D CA -0.667 52.940 54.000 -0.656 0.000 0.772 251 D CB 0.303 40.838 40.800 -0.442 0.000 1.299 251 D HN -0.132 nan 8.370 nan 0.000 0.421 252 M N 0.445 119.969 119.600 -0.127 0.000 2.106 252 M HA -0.121 4.360 4.480 0.002 0.000 0.259 252 M C 1.554 177.782 176.300 -0.119 0.000 1.068 252 M CA 1.806 57.083 55.300 -0.039 0.000 1.100 252 M CB -1.718 30.909 32.600 0.045 0.000 1.351 252 M HN 0.619 nan 8.290 nan 0.000 0.404 253 N N 0.528 119.136 118.700 -0.154 0.000 2.058 253 N HA -0.131 4.611 4.740 0.002 0.000 0.191 253 N C 1.699 177.141 175.510 -0.112 0.000 1.037 253 N CA 2.257 55.240 53.050 -0.111 0.000 0.848 253 N CB -0.056 38.372 38.487 -0.098 0.000 1.021 253 N HN 0.449 nan 8.380 nan 0.000 0.422 254 S N -0.164 115.374 115.700 -0.270 0.000 2.423 254 S HA -0.107 4.364 4.470 0.002 0.000 0.231 254 S C 1.907 176.526 174.600 0.031 0.000 1.014 254 S CA 0.598 58.733 58.200 -0.108 0.000 0.965 254 S CB -0.493 62.437 63.200 -0.451 0.000 0.785 254 S HN 0.318 nan 8.310 nan 0.000 0.495 255 L N 1.237 122.358 121.223 -0.171 0.000 2.046 255 L HA 0.080 4.421 4.340 0.002 0.000 0.208 255 L C 2.406 179.285 176.870 0.014 0.000 1.077 255 L CA 1.650 56.430 54.840 -0.100 0.000 0.747 255 L CB -0.692 41.286 42.059 -0.135 0.000 0.896 255 L HN 0.288 nan 8.230 nan 0.000 0.432 256 M N -1.601 118.002 119.600 0.004 0.000 2.065 256 M HA -0.259 4.223 4.480 0.002 0.000 0.259 256 M C 2.223 178.540 176.300 0.030 0.000 1.071 256 M CA 1.968 57.281 55.300 0.023 0.000 1.109 256 M CB -0.476 32.130 32.600 0.010 0.000 1.313 256 M HN 0.239 nan 8.290 nan 0.000 0.408 257 M N 0.113 119.732 119.600 0.031 0.000 2.255 257 M HA -0.160 4.322 4.480 0.002 0.000 0.259 257 M C 2.256 178.415 176.300 -0.235 0.000 1.071 257 M CA 1.730 56.992 55.300 -0.063 0.000 1.074 257 M CB -1.669 30.955 32.600 0.040 0.000 1.384 257 M HN 0.536 nan 8.290 nan 0.000 0.415 258 G N 0.044 108.825 108.800 -0.032 0.000 2.476 258 G HA2 -0.256 3.705 3.960 0.002 0.000 0.218 258 G HA3 -0.256 3.705 3.960 0.002 0.000 0.218 258 G C 1.357 176.341 174.900 0.140 0.000 1.164 258 G CA 0.859 46.011 45.100 0.085 0.000 0.768 258 G HN 0.571 nan 8.290 nan 0.000 0.560 259 E N 0.170 120.501 120.200 0.219 0.000 2.526 259 E HA -0.066 4.285 4.350 0.002 0.000 0.198 259 E C 1.380 177.971 176.600 -0.015 0.000 1.091 259 E CA 0.262 56.766 56.400 0.174 0.000 0.880 259 E CB 0.018 29.841 29.700 0.204 0.000 0.873 259 E HN 0.468 nan 8.360 nan 0.000 0.527 260 D N -0.029 120.315 120.400 -0.094 0.000 2.380 260 D HA -0.061 4.580 4.640 0.002 0.000 0.212 260 D C 1.670 177.862 176.300 -0.181 0.000 1.021 260 D CA 0.398 54.322 54.000 -0.127 0.000 0.884 260 D CB 0.405 41.129 40.800 -0.128 0.000 1.001 260 D HN -0.016 nan 8.370 nan 0.000 0.506 261 K N 0.350 120.583 120.400 -0.277 0.000 2.313 261 K HA 0.134 4.455 4.320 0.002 0.000 0.197 261 K C 1.470 177.957 176.600 -0.189 0.000 1.061 261 K CA 0.171 56.300 56.287 -0.264 0.000 0.980 261 K CB 0.756 32.980 32.500 -0.460 0.000 0.888 261 K HN 0.201 nan 8.250 nan 0.000 0.502 262 I N -0.215 120.219 120.570 -0.226 0.000 4.883 262 I HA 0.260 4.431 4.170 0.002 0.000 0.180 262 I C -0.097 175.795 176.117 -0.376 0.000 1.223 262 I CA -0.918 60.201 61.300 -0.302 0.000 1.616 262 I CB 0.431 38.158 38.000 -0.455 0.000 1.401 262 I HN -0.251 nan 8.210 nan 0.000 0.487 263 K N 0.924 120.931 120.400 -0.656 0.000 2.616 263 K HA 0.434 4.756 4.320 0.002 0.000 0.255 263 K C -2.250 173.957 176.600 -0.654 0.000 0.995 263 K CA -0.313 55.689 56.287 -0.474 0.000 0.860 263 K CB 1.213 33.548 32.500 -0.276 0.000 1.264 263 K HN 0.293 nan 8.250 nan 0.000 0.451 264 F N 3.052 122.988 119.950 -0.025 0.000 2.539 264 F HA 0.357 4.885 4.527 0.002 0.000 0.328 264 F C 0.061 175.770 175.800 -0.151 0.000 1.148 264 F CA -0.871 57.112 58.000 -0.028 0.000 0.940 264 F CB 1.999 41.066 39.000 0.112 0.000 1.194 264 F HN 0.275 nan 8.300 nan 0.000 0.438 265 K N 4.684 124.971 120.400 -0.187 0.000 2.199 265 K HA 0.156 4.477 4.320 0.002 0.000 0.226 265 K C -0.342 175.898 176.600 -0.600 0.000 1.237 265 K CA 0.267 56.348 56.287 -0.343 0.000 1.170 265 K CB -0.289 31.971 32.500 -0.400 0.000 1.418 265 K HN 0.620 nan 8.250 nan 0.000 0.255 266 H N -0.264 118.837 119.070 0.052 0.000 4.318 266 H HA 0.411 4.968 4.556 0.002 0.000 0.435 266 H C -0.352 174.991 175.328 0.026 0.000 1.259 266 H CA -0.584 55.481 56.048 0.028 0.000 0.820 266 H CB 0.653 30.429 29.762 0.022 0.000 1.067 266 H HN 0.017 nan 8.280 nan 0.000 0.805 267 I N 1.193 121.878 120.570 0.190 0.000 2.436 267 I HA 0.194 4.365 4.170 0.002 0.000 0.289 267 I C 0.703 176.868 176.117 0.080 0.000 1.010 267 I CA -0.227 61.130 61.300 0.094 0.000 1.098 267 I CB 2.418 40.452 38.000 0.056 0.000 1.266 267 I HN 0.427 nan 8.210 nan 0.000 0.434 268 T N 4.852 119.446 114.554 0.066 0.000 2.735 268 T HA 0.054 4.405 4.350 0.002 0.000 0.256 268 T C -1.206 173.513 174.700 0.032 0.000 1.042 268 T CA 0.789 62.923 62.100 0.056 0.000 1.147 268 T CB -0.706 68.188 68.868 0.044 0.000 0.865 268 T HN 0.490 nan 8.240 nan 0.000 0.421 269 P HA 0.059 nan 4.420 nan 0.000 0.335 269 P C 0.447 177.755 177.300 0.014 0.000 1.416 269 P CA -0.342 62.767 63.100 0.016 0.000 0.828 269 P CB 0.033 31.741 31.700 0.014 0.000 1.966 270 L N 0.635 121.864 121.223 0.011 0.000 2.499 270 L HA -0.081 4.260 4.340 0.002 0.000 0.281 270 L C 0.851 177.725 176.870 0.006 0.000 1.234 270 L CA 0.813 55.658 54.840 0.008 0.000 0.839 270 L CB 0.418 42.481 42.059 0.007 0.000 1.104 270 L HN 0.445 nan 8.230 nan 0.000 0.500 271 Q N 0.480 120.281 119.800 0.001 0.000 2.126 271 Q HA 0.163 4.504 4.340 0.002 0.000 0.233 271 Q C 0.920 176.913 176.000 -0.011 0.000 0.788 271 Q CA -0.305 55.494 55.803 -0.007 0.000 0.968 271 Q CB 0.148 28.875 28.738 -0.019 0.000 1.163 271 Q HN 0.550 nan 8.270 nan 0.000 0.471 272 E N 1.640 121.837 120.200 -0.005 0.000 2.002 272 E HA -0.155 4.196 4.350 0.002 0.000 0.205 272 E C 1.429 178.027 176.600 -0.003 0.000 1.020 272 E CA 1.409 57.807 56.400 -0.004 0.000 0.856 272 E CB -0.140 29.560 29.700 0.001 0.000 0.788 272 E HN 0.379 nan 8.360 nan 0.000 0.477 273 Q N 0.153 119.953 119.800 0.000 0.000 2.515 273 Q HA 0.060 4.402 4.340 0.002 0.000 0.212 273 Q C 0.007 176.008 176.000 0.002 0.000 0.970 273 Q CA 0.255 56.059 55.803 0.002 0.000 0.941 273 Q CB 0.372 29.112 28.738 0.003 0.000 0.998 273 Q HN -0.028 nan 8.270 nan 0.000 0.518 274 S N 0.856 116.557 115.700 0.001 0.000 2.279 274 S HA 0.232 4.704 4.470 0.002 0.000 0.176 274 S C -0.706 173.894 174.600 -0.001 0.000 1.554 274 S CA -0.621 57.581 58.200 0.004 0.000 1.242 274 S CB 0.892 64.096 63.200 0.007 0.000 1.163 274 S HN 0.197 nan 8.310 nan 0.000 0.449 275 K N 2.055 122.452 120.400 -0.004 0.000 6.244 275 K HA -0.186 4.135 4.320 0.002 0.000 0.672 275 K C -0.033 176.543 176.600 -0.040 0.000 1.917 275 K CA 0.371 56.648 56.287 -0.016 0.000 1.561 275 K CB -0.059 32.440 32.500 -0.002 0.000 1.816 275 K HN 0.765 nan 8.250 nan 0.000 0.310 276 E N 2.152 122.319 120.200 -0.056 0.000 2.438 276 E HA -0.056 4.295 4.350 0.002 0.000 0.261 276 E C 0.890 177.416 176.600 -0.123 0.000 1.103 276 E CA 0.541 56.894 56.400 -0.078 0.000 0.959 276 E CB 1.019 30.667 29.700 -0.086 0.000 0.958 276 E HN 0.421 nan 8.360 nan 0.000 0.447 277 V N 3.706 123.552 119.914 -0.113 0.000 2.323 277 V HA -0.171 3.950 4.120 0.002 0.000 0.244 277 V C 1.847 177.813 176.094 -0.213 0.000 1.041 277 V CA 2.437 64.661 62.300 -0.127 0.000 1.025 277 V CB -0.463 31.330 31.823 -0.051 0.000 0.656 277 V HN 0.799 nan 8.190 nan 0.000 0.451 278 A N 0.361 123.022 122.820 -0.264 0.000 1.851 278 A HA -0.180 4.141 4.320 0.002 0.000 0.216 278 A C 2.142 179.305 177.584 -0.701 0.000 1.195 278 A CA 2.347 54.121 52.037 -0.437 0.000 0.622 278 A CB -0.791 17.965 19.000 -0.406 0.000 0.831 278 A HN 0.591 nan 8.150 nan 0.000 0.444 279 I N -1.043 119.086 120.570 -0.735 0.000 2.335 279 I HA -0.263 3.908 4.170 0.002 0.000 0.251 279 I C 2.721 178.673 176.117 -0.274 0.000 1.129 279 I CA 1.698 62.638 61.300 -0.599 0.000 1.402 279 I CB -0.330 37.480 38.000 -0.317 0.000 1.069 279 I HN 0.394 nan 8.210 nan 0.000 0.424 280 R N 1.461 121.792 120.500 -0.281 0.000 2.066 280 R HA -0.130 4.212 4.340 0.002 0.000 0.232 280 R C 2.311 178.358 176.300 -0.422 0.000 1.131 280 R CA 1.481 57.369 56.100 -0.354 0.000 0.955 280 R CB -0.137 29.944 30.300 -0.366 0.000 0.851 280 R HN 0.283 nan 8.270 nan 0.000 0.432 281 I N 0.107 120.495 120.570 -0.303 0.000 2.315 281 I HA -0.243 3.928 4.170 0.002 0.000 0.248 281 I C 2.072 178.120 176.117 -0.114 0.000 1.117 281 I CA 0.927 62.102 61.300 -0.209 0.000 1.404 281 I CB -0.303 37.615 38.000 -0.136 0.000 1.071 281 I HN 0.192 nan 8.210 nan 0.000 0.419 282 F N 1.797 121.590 119.950 -0.262 0.000 2.134 282 F HA -0.288 4.241 4.527 0.003 0.000 0.299 282 F C 2.568 178.326 175.800 -0.070 0.000 1.097 282 F CA 1.754 59.647 58.000 -0.177 0.000 1.264 282 F CB -0.170 38.687 39.000 -0.240 0.000 1.001 282 F HN -0.023 nan 8.300 nan 0.000 0.479 283 Q N 0.322 120.146 119.800 0.040 0.000 2.167 283 Q HA -0.005 4.337 4.340 0.002 0.000 0.202 283 Q C 2.405 178.461 176.000 0.093 0.000 0.970 283 Q CA 1.673 57.522 55.803 0.078 0.000 0.855 283 Q CB -0.965 27.865 28.738 0.153 0.000 0.911 283 Q HN 0.492 nan 8.270 nan 0.000 0.438 284 G N -0.686 108.169 108.800 0.091 0.000 2.433 284 G HA2 -0.268 3.694 3.960 0.002 0.000 0.216 284 G HA3 -0.268 3.694 3.960 0.002 0.000 0.216 284 G C 1.552 176.522 174.900 0.118 0.000 1.186 284 G CA 0.981 46.214 45.100 0.221 0.000 0.779 284 G HN 0.480 nan 8.290 nan 0.000 0.543 285 C N 0.127 119.405 119.300 -0.036 0.000 2.413 285 C HA -0.076 4.385 4.460 0.002 0.000 0.277 285 C C 2.763 177.668 174.990 -0.142 0.000 1.265 285 C CA 1.121 60.080 59.018 -0.098 0.000 1.752 285 C CB -1.058 26.573 27.740 -0.181 0.000 1.998 285 C HN 0.653 nan 8.230 nan 0.000 0.489 286 Q N 0.040 119.709 119.800 -0.218 0.000 2.030 286 Q HA -0.254 4.088 4.340 0.002 0.000 0.204 286 Q C 2.087 178.082 176.000 -0.008 0.000 0.986 286 Q CA 2.042 57.751 55.803 -0.158 0.000 0.843 286 Q CB -0.414 28.239 28.738 -0.142 0.000 0.904 286 Q HN 0.692 nan 8.270 nan 0.000 0.420 287 F N 0.802 120.729 119.950 -0.039 0.000 2.171 287 F HA -0.204 4.324 4.527 0.002 0.000 0.300 287 F C 2.359 178.130 175.800 -0.048 0.000 1.090 287 F CA 1.672 59.664 58.000 -0.013 0.000 1.293 287 F CB -0.057 38.962 39.000 0.031 0.000 1.013 287 F HN 0.045 nan 8.300 nan 0.000 0.486 288 R N 0.632 121.077 120.500 -0.090 0.000 2.081 288 R HA -0.108 4.234 4.340 0.002 0.000 0.235 288 R C 2.278 178.420 176.300 -0.263 0.000 1.131 288 R CA 1.923 57.912 56.100 -0.185 0.000 0.960 288 R CB -1.107 29.179 30.300 -0.023 0.000 0.856 288 R HN 0.272 nan 8.270 nan 0.000 0.436 289 S N -0.287 115.281 115.700 -0.220 0.000 2.353 289 S HA -0.156 4.315 4.470 0.002 0.000 0.222 289 S C 1.871 176.282 174.600 -0.315 0.000 1.035 289 S CA 1.540 59.590 58.200 -0.250 0.000 1.025 289 S CB -0.564 62.529 63.200 -0.180 0.000 0.902 289 S HN 0.402 nan 8.310 nan 0.000 0.440 290 V N 0.768 120.473 119.914 -0.348 0.000 2.759 290 V HA -0.052 4.070 4.120 0.002 0.000 0.256 290 V C 1.737 177.582 176.094 -0.415 0.000 1.080 290 V CA 1.710 63.763 62.300 -0.411 0.000 1.101 290 V CB -0.530 30.948 31.823 -0.576 0.000 0.698 290 V HN 0.427 nan 8.190 nan 0.000 0.477 291 E N 0.647 120.564 120.200 -0.472 0.000 2.072 291 E HA -0.001 4.351 4.350 0.002 0.000 0.190 291 E C 2.393 178.835 176.600 -0.264 0.000 0.982 291 E CA 1.154 57.309 56.400 -0.409 0.000 0.803 291 E CB -0.293 29.115 29.700 -0.487 0.000 0.755 291 E HN 0.742 nan 8.360 nan 0.000 0.453 292 A N 0.879 123.550 122.820 -0.248 0.000 1.930 292 A HA -0.125 4.197 4.320 0.002 0.000 0.217 292 A C 2.424 179.902 177.584 -0.177 0.000 1.175 292 A CA 0.929 52.859 52.037 -0.177 0.000 0.627 292 A CB -0.527 18.344 19.000 -0.215 0.000 0.815 292 A HN 0.108 nan 8.150 nan 0.000 0.443 293 V N -0.068 119.696 119.914 -0.249 0.000 2.407 293 V HA -0.270 3.852 4.120 0.002 0.000 0.248 293 V C 2.729 178.720 176.094 -0.171 0.000 1.055 293 V CA 2.342 64.501 62.300 -0.236 0.000 1.049 293 V CB -0.644 31.014 31.823 -0.275 0.000 0.662 293 V HN 0.718 nan 8.190 nan 0.000 0.455 294 Q N 0.487 120.181 119.800 -0.177 0.000 2.123 294 Q HA -0.164 4.178 4.340 0.002 0.000 0.199 294 Q C 2.069 177.984 176.000 -0.141 0.000 0.966 294 Q CA 1.811 57.525 55.803 -0.148 0.000 0.845 294 Q CB -0.228 28.416 28.738 -0.156 0.000 0.907 294 Q HN 0.735 nan 8.270 nan 0.000 0.439 295 E N -0.106 120.007 120.200 -0.145 0.000 2.051 295 E HA -0.157 4.195 4.350 0.002 0.000 0.192 295 E C 2.092 178.569 176.600 -0.205 0.000 0.991 295 E CA 1.374 57.645 56.400 -0.215 0.000 0.799 295 E CB -0.250 29.360 29.700 -0.150 0.000 0.748 295 E HN 0.392 nan 8.360 nan 0.000 0.449 296 I N 1.388 121.969 120.570 0.018 0.000 2.208 296 I HA -0.265 3.907 4.170 0.002 0.000 0.245 296 I C 2.445 178.563 176.117 0.002 0.000 1.097 296 I CA 1.259 62.636 61.300 0.129 0.000 1.363 296 I CB -0.410 37.625 38.000 0.059 0.000 1.051 296 I HN 0.107 nan 8.210 nan 0.000 0.413 297 T N -0.230 114.279 114.554 -0.074 0.000 2.746 297 T HA -0.238 4.114 4.350 0.002 0.000 0.267 297 T C 1.821 176.454 174.700 -0.110 0.000 1.039 297 T CA 1.544 63.586 62.100 -0.097 0.000 1.142 297 T CB -0.255 68.568 68.868 -0.075 0.000 0.866 297 T HN 0.447 nan 8.240 nan 0.000 0.444 298 E N -0.189 119.941 120.200 -0.117 0.000 2.077 298 E HA -0.197 4.154 4.350 0.002 0.000 0.193 298 E C 2.038 178.557 176.600 -0.136 0.000 0.989 298 E CA 1.058 57.381 56.400 -0.128 0.000 0.800 298 E CB -0.220 29.381 29.700 -0.163 0.000 0.746 298 E HN 0.608 nan 8.360 nan 0.000 0.452 299 Y N 0.870 121.001 120.300 -0.280 0.000 2.145 299 Y HA -0.176 4.377 4.550 0.004 0.000 0.286 299 Y C 2.107 177.899 175.900 -0.179 0.000 1.145 299 Y CA 1.668 59.627 58.100 -0.235 0.000 1.148 299 Y CB -0.721 37.625 38.460 -0.189 0.000 0.981 299 Y HN 0.129 nan 8.280 nan 0.000 0.507 300 A N 0.636 123.276 122.820 -0.301 0.000 1.917 300 A HA -0.288 4.033 4.320 0.002 0.000 0.219 300 A C 2.187 179.404 177.584 -0.611 0.000 1.182 300 A CA 2.310 53.975 52.037 -0.620 0.000 0.633 300 A CB -0.699 17.833 19.000 -0.780 0.000 0.819 300 A HN 0.574 nan 8.150 nan 0.000 0.448 301 K N 0.286 120.509 120.400 -0.295 0.000 2.281 301 K HA -0.116 4.206 4.320 0.002 0.000 0.203 301 K C 2.082 178.658 176.600 -0.039 0.000 1.046 301 K CA 1.454 57.722 56.287 -0.031 0.000 0.938 301 K CB -0.191 32.313 32.500 0.006 0.000 0.737 301 K HN 0.665 nan 8.250 nan 0.000 0.458 302 S N 0.518 116.113 115.700 -0.174 0.000 2.562 302 S HA 0.059 4.530 4.470 0.002 0.000 0.221 302 S C 0.720 175.300 174.600 -0.034 0.000 0.975 302 S CA -0.275 57.867 58.200 -0.098 0.000 0.918 302 S CB -0.290 62.784 63.200 -0.210 0.000 0.772 302 S HN 0.100 nan 8.310 nan 0.000 0.531 303 I N 3.246 123.720 120.570 -0.160 0.000 2.517 303 I HA 0.232 4.404 4.170 0.002 0.000 0.285 303 I C -2.400 173.771 176.117 0.091 0.000 1.106 303 I CA -2.277 58.992 61.300 -0.051 0.000 1.402 303 I CB 0.442 38.375 38.000 -0.111 0.000 1.399 303 I HN 0.010 nan 8.210 nan 0.000 0.535 304 P HA -0.021 nan 4.420 nan 0.000 0.261 304 P C 0.873 178.220 177.300 0.078 0.000 1.183 304 P CA 0.903 64.040 63.100 0.063 0.000 0.761 304 P CB 0.553 32.264 31.700 0.019 0.000 0.785 305 G N 2.818 111.658 108.800 0.066 0.000 2.268 305 G HA2 -0.385 3.577 3.960 0.002 0.000 0.240 305 G HA3 -0.385 3.577 3.960 0.002 0.000 0.240 305 G C 0.898 175.837 174.900 0.065 0.000 1.010 305 G CA 0.217 45.349 45.100 0.052 0.000 0.618 305 G HN 0.493 nan 8.290 nan 0.000 0.516 306 F N 2.417 122.361 119.950 -0.011 0.000 2.069 306 F HA -0.074 4.456 4.527 0.004 0.000 0.298 306 F C 2.788 178.580 175.800 -0.013 0.000 1.113 306 F CA 3.399 61.391 58.000 -0.013 0.000 1.214 306 F CB -0.394 38.591 39.000 -0.026 0.000 0.978 306 F HN 0.498 nan 8.300 nan 0.000 0.474 307 V N -1.226 118.712 119.914 0.040 0.000 2.913 307 V HA -0.183 3.938 4.120 0.002 0.000 0.260 307 V C 1.616 177.640 176.094 -0.116 0.000 1.098 307 V CA 1.942 64.207 62.300 -0.058 0.000 1.121 307 V CB -1.122 30.734 31.823 0.055 0.000 0.714 307 V HN 0.402 nan 8.190 nan 0.000 0.487 308 N N 0.637 119.280 118.700 -0.095 0.000 2.463 308 N HA 0.212 4.953 4.740 0.002 0.000 0.181 308 N C 0.675 176.118 175.510 -0.112 0.000 1.078 308 N CA 0.304 53.307 53.050 -0.079 0.000 0.902 308 N CB 0.031 38.492 38.487 -0.043 0.000 0.970 308 N HN 0.482 nan 8.380 nan 0.000 0.451 309 L N 1.099 122.209 121.223 -0.189 0.000 2.464 309 L HA 0.072 4.414 4.340 0.002 0.000 0.264 309 L C 0.662 177.427 176.870 -0.174 0.000 1.199 309 L CA -0.549 54.178 54.840 -0.189 0.000 0.818 309 L CB 0.284 42.179 42.059 -0.273 0.000 1.102 309 L HN 0.006 nan 8.230 nan 0.000 0.473 310 D N 0.666 120.994 120.400 -0.120 0.000 2.583 310 D HA -0.107 4.534 4.640 0.002 0.000 0.232 310 D C 1.042 177.273 176.300 -0.115 0.000 1.128 310 D CA 0.305 54.251 54.000 -0.091 0.000 0.859 310 D CB 0.754 41.517 40.800 -0.061 0.000 1.169 310 D HN 0.445 nan 8.370 nan 0.000 0.481 311 L N 4.604 125.772 121.223 -0.091 0.000 2.013 311 L HA -0.279 4.062 4.340 0.002 0.000 0.212 311 L C 1.699 178.531 176.870 -0.063 0.000 1.073 311 L CA 1.471 56.260 54.840 -0.086 0.000 0.753 311 L CB -0.331 41.698 42.059 -0.050 0.000 0.890 311 L HN 0.549 nan 8.230 nan 0.000 0.432 312 N N 0.180 118.858 118.700 -0.037 0.000 2.094 312 N HA -0.224 4.517 4.740 0.002 0.000 0.191 312 N C 1.414 176.920 175.510 -0.007 0.000 1.023 312 N CA 1.898 54.941 53.050 -0.012 0.000 0.857 312 N CB -0.571 37.914 38.487 -0.003 0.000 1.013 312 N HN 0.485 nan 8.380 nan 0.000 0.426 313 D N 1.068 121.447 120.400 -0.035 0.000 2.178 313 D HA -0.070 4.571 4.640 0.002 0.000 0.202 313 D C 2.027 178.305 176.300 -0.038 0.000 0.974 313 D CA 0.619 54.602 54.000 -0.027 0.000 0.841 313 D CB -0.150 40.620 40.800 -0.051 0.000 0.953 313 D HN 0.391 nan 8.370 nan 0.000 0.478 314 Q N 0.103 119.822 119.800 -0.136 0.000 2.050 314 Q HA -0.104 4.238 4.340 0.002 0.000 0.202 314 Q C 2.325 178.389 176.000 0.108 0.000 0.980 314 Q CA 0.951 56.644 55.803 -0.184 0.000 0.840 314 Q CB -0.051 28.483 28.738 -0.339 0.000 0.898 314 Q HN 0.170 nan 8.270 nan 0.000 0.424 315 V N 0.687 120.637 119.914 0.060 0.000 2.287 315 V HA -0.281 3.840 4.120 0.002 0.000 0.248 315 V C 2.238 178.399 176.094 0.111 0.000 1.053 315 V CA 2.241 64.591 62.300 0.082 0.000 1.027 315 V CB -0.871 30.980 31.823 0.047 0.000 0.646 315 V HN 0.453 nan 8.190 nan 0.000 0.447 316 T N 0.445 115.073 114.554 0.123 0.000 2.708 316 T HA -0.154 4.198 4.350 0.002 0.000 0.266 316 T C 1.882 176.741 174.700 0.266 0.000 1.037 316 T CA 1.645 63.869 62.100 0.205 0.000 1.146 316 T CB -0.332 68.638 68.868 0.170 0.000 0.865 316 T HN 0.303 nan 8.240 nan 0.000 0.435 317 L N 0.259 121.611 121.223 0.215 0.000 2.046 317 L HA -0.066 4.276 4.340 0.002 0.000 0.208 317 L C 2.512 179.505 176.870 0.205 0.000 1.077 317 L CA 1.118 56.098 54.840 0.234 0.000 0.747 317 L CB -0.600 41.642 42.059 0.305 0.000 0.896 317 L HN 0.253 nan 8.230 nan 0.000 0.432 318 L N -0.167 121.171 121.223 0.192 0.000 2.027 318 L HA -0.228 4.113 4.340 0.002 0.000 0.206 318 L C 2.768 179.656 176.870 0.030 0.000 1.074 318 L CA 1.321 56.214 54.840 0.088 0.000 0.745 318 L CB -0.489 41.621 42.059 0.085 0.000 0.898 318 L HN 0.264 nan 8.230 nan 0.000 0.433 319 K N -0.111 120.305 120.400 0.028 0.000 2.044 319 K HA -0.256 4.066 4.320 0.002 0.000 0.210 319 K C 2.053 178.565 176.600 -0.146 0.000 1.049 319 K CA 2.073 58.304 56.287 -0.093 0.000 0.927 319 K CB -0.289 32.130 32.500 -0.135 0.000 0.713 319 K HN 0.216 nan 8.250 nan 0.000 0.443 320 Y N -0.666 119.655 120.300 0.035 0.000 2.519 320 Y HA 0.102 4.653 4.550 0.002 0.000 0.287 320 Y C 2.289 178.206 175.900 0.027 0.000 1.128 320 Y CA 0.841 58.967 58.100 0.043 0.000 1.282 320 Y CB 0.253 38.739 38.460 0.043 0.000 1.027 320 Y HN 0.259 nan 8.280 nan 0.000 0.551 321 G N -1.238 107.640 108.800 0.130 0.000 2.545 321 G HA2 -0.083 3.878 3.960 0.002 0.000 0.212 321 G HA3 -0.083 3.878 3.960 0.002 0.000 0.212 321 G C 1.689 176.563 174.900 -0.043 0.000 1.144 321 G CA 0.506 45.632 45.100 0.044 0.000 0.813 321 G HN 0.173 nan 8.290 nan 0.000 0.531 322 V N 1.032 120.892 119.914 -0.089 0.000 2.250 322 V HA -0.298 3.823 4.120 0.002 0.000 0.250 322 V C 2.508 178.392 176.094 -0.351 0.000 1.060 322 V CA 2.502 64.669 62.300 -0.223 0.000 1.030 322 V CB -0.691 30.954 31.823 -0.296 0.000 0.643 322 V HN 0.491 nan 8.190 nan 0.000 0.445 323 H N -0.420 118.495 119.070 -0.258 0.000 2.423 323 H HA -0.090 4.468 4.556 0.003 0.000 0.297 323 H C 2.335 177.419 175.328 -0.406 0.000 1.075 323 H CA 1.535 57.334 56.048 -0.415 0.000 1.342 323 H CB -0.002 29.605 29.762 -0.258 0.000 1.395 323 H HN 0.542 nan 8.280 nan 0.000 0.530 324 E N 0.198 120.360 120.200 -0.062 0.000 2.110 324 E HA -0.133 4.219 4.350 0.002 0.000 0.193 324 E C 1.912 178.429 176.600 -0.139 0.000 0.988 324 E CA 1.047 57.427 56.400 -0.034 0.000 0.804 324 E CB 0.025 29.715 29.700 -0.018 0.000 0.745 324 E HN 0.505 nan 8.360 nan 0.000 0.458 325 I N 0.864 121.317 120.570 -0.195 0.000 2.286 325 I HA -0.233 3.939 4.170 0.002 0.000 0.245 325 I C 2.363 178.318 176.117 -0.271 0.000 1.104 325 I CA 0.846 62.016 61.300 -0.217 0.000 1.397 325 I CB -0.181 37.706 38.000 -0.188 0.000 1.072 325 I HN 0.103 nan 8.210 nan 0.000 0.417 326 I N 0.045 120.380 120.570 -0.391 0.000 2.208 326 I HA -0.329 3.842 4.170 0.002 0.000 0.245 326 I C 2.353 178.257 176.117 -0.355 0.000 1.097 326 I CA 1.739 62.765 61.300 -0.456 0.000 1.363 326 I CB -0.317 37.278 38.000 -0.676 0.000 1.051 326 I HN 0.188 nan 8.210 nan 0.000 0.413 327 Y N 0.285 120.505 120.300 -0.132 0.000 2.395 327 Y HA -0.116 4.434 4.550 0.001 0.000 0.293 327 Y C 2.760 178.653 175.900 -0.011 0.000 1.123 327 Y CA 0.829 58.872 58.100 -0.095 0.000 1.227 327 Y CB -1.342 37.007 38.460 -0.185 0.000 1.012 327 Y HN 0.096 nan 8.280 nan 0.000 0.552 328 T N -0.111 114.461 114.554 0.030 0.000 2.770 328 T HA -0.155 4.196 4.350 0.002 0.000 0.263 328 T C 2.001 176.649 174.700 -0.086 0.000 1.039 328 T CA 1.477 63.531 62.100 -0.076 0.000 1.142 328 T CB -0.280 68.565 68.868 -0.037 0.000 0.868 328 T HN 0.254 nan 8.240 nan 0.000 0.435 329 M N 0.416 119.954 119.600 -0.103 0.000 2.229 329 M HA 0.042 4.523 4.480 0.002 0.000 0.264 329 M C 2.230 178.485 176.300 -0.075 0.000 1.063 329 M CA 0.940 56.165 55.300 -0.126 0.000 1.114 329 M CB -0.418 32.000 32.600 -0.303 0.000 1.387 329 M HN 0.156 nan 8.290 nan 0.000 0.420 330 L N 0.845 122.037 121.223 -0.051 0.000 2.131 330 L HA -0.062 4.279 4.340 0.002 0.000 0.210 330 L C 2.505 179.378 176.870 0.005 0.000 1.092 330 L CA 1.728 56.557 54.840 -0.019 0.000 0.759 330 L CB -0.655 41.416 42.059 0.020 0.000 0.903 330 L HN 0.191 nan 8.230 nan 0.000 0.435 331 A N -1.427 121.405 122.820 0.020 0.000 1.972 331 A HA -0.194 4.128 4.320 0.002 0.000 0.219 331 A C 2.374 179.997 177.584 0.066 0.000 1.169 331 A CA 1.865 53.910 52.037 0.014 0.000 0.635 331 A CB -0.865 18.087 19.000 -0.080 0.000 0.810 331 A HN 0.528 nan 8.150 nan 0.000 0.446 332 S N -0.100 115.643 115.700 0.072 0.000 2.400 332 S HA -0.074 4.398 4.470 0.002 0.000 0.232 332 S C 1.405 176.060 174.600 0.091 0.000 1.025 332 S CA 1.381 59.636 58.200 0.093 0.000 0.993 332 S CB -0.345 62.904 63.200 0.082 0.000 0.808 332 S HN 0.565 nan 8.310 nan 0.000 0.478 333 L N 0.076 121.344 121.223 0.075 0.000 2.611 333 L HA 0.305 4.647 4.340 0.002 0.000 0.229 333 L C 0.250 177.213 176.870 0.154 0.000 1.137 333 L CA 0.089 54.993 54.840 0.106 0.000 0.901 333 L CB -0.436 41.669 42.059 0.076 0.000 1.098 333 L HN 0.247 nan 8.230 nan 0.000 0.456 334 M N 0.398 120.083 119.600 0.141 0.000 2.664 334 M HA 0.380 4.861 4.480 0.002 0.000 0.314 334 M C -0.660 175.788 176.300 0.247 0.000 1.200 334 M CA -0.589 54.837 55.300 0.211 0.000 0.916 334 M CB 2.153 34.824 32.600 0.117 0.000 1.717 334 M HN 0.030 nan 8.290 nan 0.000 0.470 335 N N -0.437 118.463 118.700 0.335 0.000 3.157 335 N HA 0.402 5.143 4.740 0.002 0.000 0.291 335 N C -0.261 175.417 175.510 0.279 0.000 1.515 335 N CA -0.850 52.354 53.050 0.257 0.000 0.807 335 N CB 0.573 39.194 38.487 0.223 0.000 1.672 335 N HN 0.285 nan 8.380 nan 0.000 0.592 336 K N -0.533 119.973 120.400 0.176 0.000 2.209 336 K HA -0.027 4.294 4.320 0.002 0.000 0.204 336 K C -0.087 176.527 176.600 0.023 0.000 1.048 336 K CA 1.221 57.571 56.287 0.104 0.000 0.940 336 K CB -0.341 32.195 32.500 0.060 0.000 0.729 336 K HN 0.561 nan 8.250 nan 0.000 0.451 337 D N -0.787 119.685 120.400 0.120 0.000 2.346 337 D HA 0.087 4.729 4.640 0.002 0.000 0.206 337 D C 1.036 177.373 176.300 0.062 0.000 1.001 337 D CA 0.496 54.557 54.000 0.102 0.000 0.871 337 D CB 0.871 41.800 40.800 0.215 0.000 0.943 337 D HN 0.258 nan 8.370 nan 0.000 0.518 338 G N -0.588 108.305 108.800 0.154 0.000 2.325 338 G HA2 0.368 4.330 3.960 0.002 0.000 0.295 338 G HA3 0.368 4.330 3.960 0.002 0.000 0.295 338 G C -2.065 172.866 174.900 0.052 0.000 1.274 338 G CA -0.253 44.748 45.100 -0.166 0.000 0.857 338 G HN 0.061 nan 8.290 nan 0.000 0.499 339 V N 0.076 119.795 119.914 -0.325 0.000 2.841 339 V HA 0.718 4.840 4.120 0.002 0.000 0.310 339 V C -0.461 175.596 176.094 -0.062 0.000 1.090 339 V CA -0.899 61.372 62.300 -0.049 0.000 0.930 339 V CB 1.662 33.468 31.823 -0.028 0.000 1.014 339 V HN 0.812 nan 8.190 nan 0.000 0.425 340 L N 6.516 127.855 121.223 0.192 0.000 2.439 340 L HA 0.519 4.861 4.340 0.002 0.000 0.269 340 L C 0.094 177.064 176.870 0.167 0.000 1.179 340 L CA 0.036 55.033 54.840 0.262 0.000 0.828 340 L CB 1.026 43.235 42.059 0.250 0.000 1.106 340 L HN 0.719 nan 8.230 nan 0.000 0.467 341 I N -2.060 118.633 120.570 0.206 0.000 3.174 341 I HA 0.491 4.663 4.170 0.002 0.000 0.313 341 I C -0.068 176.188 176.117 0.231 0.000 1.155 341 I CA -0.955 60.472 61.300 0.213 0.000 0.977 341 I CB 2.144 40.297 38.000 0.255 0.000 1.248 341 I HN 0.582 nan 8.210 nan 0.000 0.453 342 S N 1.720 117.560 115.700 0.233 0.000 3.572 342 S HA -0.175 4.296 4.470 0.002 0.000 0.394 342 S C 0.370 175.023 174.600 0.088 0.000 0.923 342 S CA 1.219 59.504 58.200 0.142 0.000 1.291 342 S CB -1.799 61.429 63.200 0.047 0.000 0.914 342 S HN 1.012 nan 8.310 nan 0.000 0.545 343 E N -1.389 118.862 120.200 0.085 0.000 2.805 343 E HA -0.293 4.059 4.350 0.002 0.000 0.266 343 E C 1.059 177.703 176.600 0.073 0.000 1.092 343 E CA 1.011 57.448 56.400 0.062 0.000 0.781 343 E CB -2.005 27.717 29.700 0.037 0.000 1.379 343 E HN 1.862 nan 8.360 nan 0.000 0.433 344 G N -0.415 108.449 108.800 0.107 0.000 2.175 344 G HA2 -0.387 3.575 3.960 0.002 0.000 0.244 344 G HA3 -0.387 3.575 3.960 0.002 0.000 0.244 344 G C 0.653 175.631 174.900 0.130 0.000 0.982 344 G CA 0.462 45.635 45.100 0.123 0.000 0.641 344 G HN 0.386 nan 8.290 nan 0.000 0.527 345 Q N -0.067 119.803 119.800 0.117 0.000 2.311 345 Q HA 0.335 4.676 4.340 0.002 0.000 0.203 345 Q C 1.516 177.634 176.000 0.196 0.000 0.954 345 Q CA 0.865 56.737 55.803 0.114 0.000 0.885 345 Q CB 0.351 29.117 28.738 0.047 0.000 0.963 345 Q HN 0.667 nan 8.270 nan 0.000 0.471 346 G N -0.130 108.822 108.800 0.254 0.000 2.630 346 G HA2 0.553 4.515 3.960 0.002 0.000 0.296 346 G HA3 0.553 4.515 3.960 0.002 0.000 0.296 346 G C -1.940 173.191 174.900 0.385 0.000 1.285 346 G CA -0.545 44.769 45.100 0.357 0.000 0.958 346 G HN 0.093 nan 8.290 nan 0.000 0.479 347 F N 0.768 120.826 119.950 0.179 0.000 2.617 347 F HA 0.632 5.162 4.527 0.004 0.000 0.325 347 F C -0.501 175.384 175.800 0.141 0.000 1.179 347 F CA -1.017 57.068 58.000 0.143 0.000 0.965 347 F CB 2.123 41.179 39.000 0.094 0.000 1.232 347 F HN 0.419 nan 8.300 nan 0.000 0.461 348 M N 5.762 125.228 119.600 -0.223 0.000 2.129 348 M HA 0.351 4.832 4.480 0.002 0.000 0.348 348 M C -0.326 175.813 176.300 -0.268 0.000 1.116 348 M CA -0.214 55.020 55.300 -0.110 0.000 1.022 348 M CB 1.228 33.865 32.600 0.062 0.000 1.599 348 M HN 0.689 nan 8.290 nan 0.000 0.449 349 T N 4.157 118.666 114.554 -0.075 0.000 2.928 349 T HA 0.023 4.374 4.350 0.002 0.000 0.305 349 T C 1.205 175.913 174.700 0.014 0.000 1.035 349 T CA 0.165 62.254 62.100 -0.019 0.000 1.145 349 T CB 0.640 69.595 68.868 0.146 0.000 0.963 349 T HN 0.772 nan 8.240 nan 0.000 0.545 350 R N 1.974 122.367 120.500 -0.177 0.000 2.081 350 R HA -0.139 4.203 4.340 0.002 0.000 0.235 350 R C 1.994 178.196 176.300 -0.163 0.000 1.131 350 R CA 1.706 57.538 56.100 -0.446 0.000 0.960 350 R CB -0.057 29.681 30.300 -0.936 0.000 0.856 350 R HN 0.582 nan 8.270 nan 0.000 0.436 351 E N -0.222 119.943 120.200 -0.058 0.000 2.106 351 E HA -0.167 4.185 4.350 0.002 0.000 0.192 351 E C 1.471 178.136 176.600 0.108 0.000 0.984 351 E CA 1.137 57.549 56.400 0.021 0.000 0.806 351 E CB -0.316 29.414 29.700 0.049 0.000 0.750 351 E HN 0.364 nan 8.360 nan 0.000 0.458 352 F N 0.486 120.444 119.950 0.013 0.000 2.102 352 F HA -0.122 4.406 4.527 0.002 0.000 0.298 352 F C 1.744 177.566 175.800 0.036 0.000 1.105 352 F CA 1.302 59.319 58.000 0.028 0.000 1.239 352 F CB -0.450 38.566 39.000 0.028 0.000 0.991 352 F HN 0.014 nan 8.300 nan 0.000 0.474 353 L N 0.381 121.592 121.223 -0.020 0.000 2.042 353 L HA -0.263 4.079 4.340 0.002 0.000 0.210 353 L C 2.536 179.380 176.870 -0.043 0.000 1.076 353 L CA 1.940 56.739 54.840 -0.068 0.000 0.749 353 L CB -0.681 41.475 42.059 0.162 0.000 0.893 353 L HN 0.109 nan 8.230 nan 0.000 0.432 354 K N -0.201 120.198 120.400 -0.001 0.000 2.439 354 K HA -0.097 4.225 4.320 0.002 0.000 0.197 354 K C 1.722 178.311 176.600 -0.020 0.000 1.041 354 K CA 1.119 57.413 56.287 0.011 0.000 0.970 354 K CB 0.108 32.612 32.500 0.007 0.000 0.773 354 K HN 0.346 nan 8.250 nan 0.000 0.479 355 S N -0.143 115.516 115.700 -0.068 0.000 2.597 355 S HA 0.188 4.659 4.470 0.002 0.000 0.224 355 S C 0.542 175.079 174.600 -0.105 0.000 0.955 355 S CA -0.643 57.518 58.200 -0.064 0.000 0.933 355 S CB -0.195 62.986 63.200 -0.030 0.000 0.788 355 S HN 0.083 nan 8.310 nan 0.000 0.488 356 L N 1.798 122.947 121.223 -0.124 0.000 2.466 356 L HA 0.362 4.703 4.340 0.002 0.000 0.257 356 L C 1.225 178.112 176.870 0.028 0.000 1.189 356 L CA -0.982 53.803 54.840 -0.091 0.000 0.813 356 L CB 0.306 42.322 42.059 -0.071 0.000 1.118 356 L HN 0.268 nan 8.230 nan 0.000 0.471 357 R N 1.401 121.946 120.500 0.076 0.000 2.505 357 R HA -0.144 4.198 4.340 0.002 0.000 0.274 357 R C 0.860 177.219 176.300 0.098 0.000 0.955 357 R CA -0.167 56.003 56.100 0.116 0.000 1.109 357 R CB 0.462 30.889 30.300 0.210 0.000 0.890 357 R HN 0.557 nan 8.270 nan 0.000 0.415 358 K N 3.972 124.388 120.400 0.027 0.000 2.163 358 K HA -0.244 4.078 4.320 0.002 0.000 0.222 358 K C -0.699 175.856 176.600 -0.075 0.000 0.990 358 K CA 2.606 58.877 56.287 -0.027 0.000 0.959 358 K CB -1.860 30.614 32.500 -0.044 0.000 0.882 358 K HN 0.664 nan 8.250 nan 0.000 0.472 359 P HA -0.041 nan 4.420 nan 0.000 0.217 359 P C 1.694 178.843 177.300 -0.252 0.000 1.154 359 P CA 1.163 64.084 63.100 -0.299 0.000 0.841 359 P CB -0.189 31.234 31.700 -0.462 0.000 0.790 360 F N 1.066 121.054 119.950 0.063 0.000 2.269 360 F HA 0.011 4.539 4.527 0.002 0.000 0.301 360 F C 2.568 178.464 175.800 0.161 0.000 1.082 360 F CA 1.227 59.364 58.000 0.227 0.000 1.360 360 F CB -1.333 37.741 39.000 0.123 0.000 1.041 360 F HN -0.022 nan 8.300 nan 0.000 0.512 361 G N 0.012 108.924 108.800 0.187 0.000 2.586 361 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 361 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 361 G C 0.275 175.223 174.900 0.081 0.000 1.128 361 G CA 1.117 46.276 45.100 0.098 0.000 0.774 361 G HN 0.507 nan 8.290 nan 0.000 0.543 362 D N -2.021 118.411 120.400 0.054 0.000 2.620 362 D HA 0.186 4.828 4.640 0.002 0.000 0.260 362 D C 0.964 177.272 176.300 0.014 0.000 1.367 362 D CA -0.728 53.282 54.000 0.015 0.000 0.805 362 D CB -0.400 40.358 40.800 -0.070 0.000 1.096 362 D HN 0.112 nan 8.370 nan 0.000 0.488 363 F N 0.661 120.676 119.950 0.108 0.000 2.234 363 F HA 0.102 4.631 4.527 0.002 0.000 0.296 363 F C 2.014 177.911 175.800 0.163 0.000 1.089 363 F CA 0.983 59.073 58.000 0.150 0.000 1.343 363 F CB 0.087 39.241 39.000 0.256 0.000 1.040 363 F HN -0.009 nan 8.300 nan 0.000 0.498 364 M N -1.068 118.752 119.600 0.367 0.000 2.486 364 M HA -0.014 4.468 4.480 0.002 0.000 0.264 364 M C 1.963 178.453 176.300 0.318 0.000 1.125 364 M CA 0.726 56.191 55.300 0.274 0.000 1.144 364 M CB -0.897 31.880 32.600 0.295 0.000 1.353 364 M HN 0.009 nan 8.290 nan 0.000 0.466 365 E N 1.624 122.020 120.200 0.328 0.000 2.114 365 E HA -0.158 4.193 4.350 0.002 0.000 0.199 365 E C -0.935 175.807 176.600 0.238 0.000 1.008 365 E CA 1.942 58.528 56.400 0.310 0.000 0.810 365 E CB -1.147 28.645 29.700 0.155 0.000 0.739 365 E HN 0.259 nan 8.360 nan 0.000 0.456 366 P HA -0.121 nan 4.420 nan 0.000 0.223 366 P C 0.619 177.969 177.300 0.085 0.000 1.151 366 P CA 1.193 64.342 63.100 0.083 0.000 0.787 366 P CB 0.122 31.826 31.700 0.007 0.000 0.788 367 K N -0.745 119.684 120.400 0.049 0.000 2.103 367 K HA -0.022 4.300 4.320 0.002 0.000 0.204 367 K C 2.106 178.753 176.600 0.079 0.000 1.052 367 K CA 0.991 57.277 56.287 -0.002 0.000 0.945 367 K CB -1.006 31.419 32.500 -0.125 0.000 0.722 367 K HN 0.174 nan 8.250 nan 0.000 0.443 368 F N 2.378 122.399 119.950 0.120 0.000 2.113 368 F HA -0.091 4.437 4.527 0.000 0.000 0.297 368 F C 2.373 178.229 175.800 0.094 0.000 1.103 368 F CA 1.251 59.310 58.000 0.098 0.000 1.248 368 F CB -0.394 38.651 39.000 0.075 0.000 0.999 368 F HN 0.111 nan 8.300 nan 0.000 0.475 369 E N -0.722 119.660 120.200 0.303 0.000 2.118 369 E HA -0.258 4.093 4.350 0.002 0.000 0.195 369 E C 2.057 178.781 176.600 0.207 0.000 0.992 369 E CA 1.474 57.998 56.400 0.206 0.000 0.804 369 E CB -0.440 29.358 29.700 0.163 0.000 0.741 369 E HN 0.434 nan 8.360 nan 0.000 0.458 370 F N 1.411 121.412 119.950 0.086 0.000 2.163 370 F HA -0.026 4.504 4.527 0.006 0.000 0.297 370 F C 2.168 178.047 175.800 0.132 0.000 1.094 370 F CA 1.217 59.265 58.000 0.080 0.000 1.290 370 F CB -0.468 38.539 39.000 0.013 0.000 1.017 370 F HN -0.081 nan 8.300 nan 0.000 0.483 371 A N 0.366 123.100 122.820 -0.144 0.000 1.883 371 A HA -0.152 4.170 4.320 0.002 0.000 0.217 371 A C 2.317 179.854 177.584 -0.080 0.000 1.186 371 A CA 2.205 54.117 52.037 -0.208 0.000 0.624 371 A CB -1.486 17.514 19.000 -0.001 0.000 0.822 371 A HN 0.298 nan 8.150 nan 0.000 0.444 372 V N 0.066 119.996 119.914 0.027 0.000 2.407 372 V HA -0.272 3.849 4.120 0.002 0.000 0.248 372 V C 2.421 178.512 176.094 -0.005 0.000 1.055 372 V CA 2.400 64.725 62.300 0.042 0.000 1.049 372 V CB -0.636 31.234 31.823 0.079 0.000 0.662 372 V HN 0.576 nan 8.190 nan 0.000 0.455 373 K N -1.050 119.335 120.400 -0.024 0.000 2.116 373 K HA -0.056 4.266 4.320 0.002 0.000 0.203 373 K C 2.090 178.638 176.600 -0.086 0.000 1.052 373 K CA 1.242 57.511 56.287 -0.029 0.000 0.952 373 K CB -0.245 32.273 32.500 0.029 0.000 0.729 373 K HN 0.398 nan 8.250 nan 0.000 0.446 374 F N 2.966 122.700 119.950 -0.361 0.000 2.146 374 F HA -0.130 4.397 4.527 0.001 0.000 0.298 374 F C 1.645 177.303 175.800 -0.237 0.000 1.096 374 F CA 1.342 59.102 58.000 -0.400 0.000 1.275 374 F CB -0.084 38.416 39.000 -0.833 0.000 1.008 374 F HN 0.004 nan 8.300 nan 0.000 0.480 375 N N 0.694 119.362 118.700 -0.053 0.000 2.453 375 N HA -0.099 4.643 4.740 0.002 0.000 0.183 375 N C 1.824 177.268 175.510 -0.111 0.000 1.041 375 N CA 1.003 54.021 53.050 -0.054 0.000 0.900 375 N CB -0.607 37.897 38.487 0.028 0.000 0.961 375 N HN 0.390 nan 8.380 nan 0.000 0.443 376 A N 0.688 123.434 122.820 -0.123 0.000 2.121 376 A HA 0.000 4.322 4.320 0.002 0.000 0.218 376 A C 2.118 179.607 177.584 -0.158 0.000 1.154 376 A CA 0.543 52.517 52.037 -0.106 0.000 0.679 376 A CB -0.464 18.487 19.000 -0.082 0.000 0.795 376 A HN 0.222 nan 8.150 nan 0.000 0.458 377 L N -0.967 120.091 121.223 -0.275 0.000 2.376 377 L HA -0.067 4.274 4.340 0.002 0.000 0.219 377 L C 0.293 177.004 176.870 -0.264 0.000 1.133 377 L CA 0.705 55.343 54.840 -0.336 0.000 0.816 377 L CB -0.679 41.037 42.059 -0.572 0.000 0.933 377 L HN 0.498 nan 8.230 nan 0.000 0.449 378 E N 0.601 120.692 120.200 -0.182 0.000 2.360 378 E HA -0.217 4.134 4.350 0.002 0.000 0.238 378 E C -0.220 176.374 176.600 -0.010 0.000 1.186 378 E CA 0.029 56.391 56.400 -0.063 0.000 0.719 378 E CB -1.761 27.939 29.700 0.001 0.000 1.236 378 E HN 0.461 nan 8.360 nan 0.000 0.386 379 L N 1.033 122.187 121.223 -0.115 0.000 2.453 379 L HA 0.266 4.607 4.340 0.002 0.000 0.261 379 L C 0.895 177.784 176.870 0.032 0.000 1.179 379 L CA -0.170 54.632 54.840 -0.063 0.000 0.813 379 L CB 0.344 42.306 42.059 -0.162 0.000 1.110 379 L HN 0.142 nan 8.230 nan 0.000 0.466 380 D N -1.741 118.685 120.400 0.043 0.000 2.467 380 D HA 0.165 4.806 4.640 0.002 0.000 0.245 380 D C 0.197 176.471 176.300 -0.044 0.000 1.038 380 D CA -0.680 53.326 54.000 0.011 0.000 1.038 380 D CB 0.745 41.532 40.800 -0.022 0.000 1.278 380 D HN 0.330 nan 8.370 nan 0.000 0.564 381 D N -0.310 120.071 120.400 -0.031 0.000 2.172 381 D HA -0.217 4.424 4.640 0.002 0.000 0.196 381 D C 1.920 177.982 176.300 -0.396 0.000 0.999 381 D CA 2.201 56.121 54.000 -0.132 0.000 0.856 381 D CB -0.276 40.670 40.800 0.244 0.000 0.934 381 D HN 0.516 nan 8.370 nan 0.000 0.453 382 S N 0.669 116.053 115.700 -0.525 0.000 2.399 382 S HA -0.157 4.315 4.470 0.002 0.000 0.231 382 S C 1.473 175.905 174.600 -0.280 0.000 1.022 382 S CA 1.056 58.847 58.200 -0.682 0.000 0.983 382 S CB -0.020 62.722 63.200 -0.763 0.000 0.803 382 S HN 0.108 nan 8.310 nan 0.000 0.480 383 D N 1.876 122.178 120.400 -0.164 0.000 2.120 383 D HA 0.093 4.735 4.640 0.002 0.000 0.202 383 D C 2.108 178.413 176.300 0.008 0.000 0.972 383 D CA 0.907 54.880 54.000 -0.045 0.000 0.837 383 D CB -0.461 40.333 40.800 -0.010 0.000 0.989 383 D HN 0.366 nan 8.370 nan 0.000 0.469 384 L N 1.242 122.452 121.223 -0.023 0.000 2.079 384 L HA -0.185 4.156 4.340 0.002 0.000 0.210 384 L C 2.632 179.512 176.870 0.017 0.000 1.081 384 L CA 1.156 56.049 54.840 0.089 0.000 0.752 384 L CB -0.492 41.614 42.059 0.077 0.000 0.896 384 L HN -0.028 nan 8.230 nan 0.000 0.433 385 A N 0.348 122.999 122.820 -0.282 0.000 1.948 385 A HA -0.210 4.112 4.320 0.002 0.000 0.220 385 A C 2.185 179.871 177.584 0.170 0.000 1.177 385 A CA 1.873 53.816 52.037 -0.157 0.000 0.636 385 A CB -0.676 18.206 19.000 -0.195 0.000 0.815 385 A HN 0.436 nan 8.150 nan 0.000 0.449 386 I N -2.379 118.286 120.570 0.158 0.000 2.333 386 I HA -0.105 4.066 4.170 0.002 0.000 0.246 386 I C 2.307 178.590 176.117 0.277 0.000 1.106 386 I CA 0.949 62.379 61.300 0.216 0.000 1.411 386 I CB -0.405 37.698 38.000 0.171 0.000 1.082 386 I HN 0.366 nan 8.210 nan 0.000 0.420 387 F N 2.288 122.311 119.950 0.122 0.000 2.095 387 F HA -0.221 4.307 4.527 0.002 0.000 0.298 387 F C 2.284 178.171 175.800 0.145 0.000 1.104 387 F CA 1.511 59.597 58.000 0.143 0.000 1.232 387 F CB -0.461 38.630 39.000 0.153 0.000 0.987 387 F HN -0.095 nan 8.300 nan 0.000 0.475 388 I N 0.103 120.683 120.570 0.017 0.000 2.264 388 I HA -0.343 3.828 4.170 0.002 0.000 0.248 388 I C 2.604 178.748 176.117 0.044 0.000 1.111 388 I CA 1.277 62.530 61.300 -0.079 0.000 1.382 388 I CB -0.834 37.178 38.000 0.020 0.000 1.060 388 I HN 0.259 nan 8.210 nan 0.000 0.418 389 A N 0.095 123.034 122.820 0.199 0.000 1.930 389 A HA -0.121 4.201 4.320 0.002 0.000 0.217 389 A C 2.404 180.039 177.584 0.084 0.000 1.175 389 A CA 1.336 53.480 52.037 0.177 0.000 0.627 389 A CB -0.800 18.323 19.000 0.205 0.000 0.815 389 A HN 0.234 nan 8.150 nan 0.000 0.443 390 V N 0.312 120.274 119.914 0.079 0.000 2.343 390 V HA -0.278 3.844 4.120 0.002 0.000 0.247 390 V C 2.416 178.508 176.094 -0.005 0.000 1.051 390 V CA 2.043 64.389 62.300 0.077 0.000 1.036 390 V CB -0.652 31.269 31.823 0.164 0.000 0.654 390 V HN 0.582 nan 8.190 nan 0.000 0.451 391 I N -0.362 120.124 120.570 -0.141 0.000 2.163 391 I HA -0.289 3.882 4.170 0.002 0.000 0.243 391 I C 2.265 178.354 176.117 -0.047 0.000 1.085 391 I CA 1.903 63.107 61.300 -0.159 0.000 1.347 391 I CB -0.333 37.475 38.000 -0.320 0.000 1.044 391 I HN 0.248 nan 8.210 nan 0.000 0.408 392 I N 0.214 120.770 120.570 -0.023 0.000 2.179 392 I HA -0.232 3.939 4.170 0.002 0.000 0.242 392 I C 1.128 177.293 176.117 0.081 0.000 1.088 392 I CA 0.877 62.189 61.300 0.020 0.000 1.357 392 I CB -0.193 37.788 38.000 -0.031 0.000 1.051 392 I HN 0.143 nan 8.210 nan 0.000 0.409 393 L N 2.259 123.533 121.223 0.084 0.000 2.672 393 L HA 0.146 4.487 4.340 0.002 0.000 0.238 393 L C 0.039 176.955 176.870 0.077 0.000 1.392 393 L CA 0.552 55.458 54.840 0.111 0.000 1.238 393 L CB -1.251 40.878 42.059 0.118 0.000 1.548 393 L HN 0.096 nan 8.230 nan 0.000 0.423 394 S N -0.008 115.730 115.700 0.063 0.000 2.452 394 S HA 0.352 4.824 4.470 0.002 0.000 0.284 394 S C 1.381 175.996 174.600 0.024 0.000 1.171 394 S CA -0.361 57.862 58.200 0.038 0.000 1.064 394 S CB 1.809 65.023 63.200 0.023 0.000 0.967 394 S HN 0.624 nan 8.310 nan 0.000 0.484 395 G N 1.346 110.157 108.800 0.019 0.000 2.484 395 G HA2 -0.079 3.883 3.960 0.002 0.000 0.218 395 G HA3 -0.079 3.883 3.960 0.002 0.000 0.218 395 G C 0.403 175.292 174.900 -0.018 0.000 1.130 395 G CA 0.224 45.328 45.100 0.006 0.000 0.784 395 G HN 0.621 nan 8.290 nan 0.000 0.543 396 D N 0.704 121.088 120.400 -0.028 0.000 2.434 396 D HA 0.096 4.738 4.640 0.002 0.000 0.232 396 D C 0.496 176.727 176.300 -0.116 0.000 1.166 396 D CA -0.008 53.960 54.000 -0.054 0.000 0.830 396 D CB 0.358 41.136 40.800 -0.036 0.000 0.960 396 D HN 0.042 nan 8.370 nan 0.000 0.497 397 R N 1.315 121.727 120.500 -0.146 0.000 2.441 397 R HA 0.311 4.653 4.340 0.002 0.000 0.284 397 R C -2.353 173.733 176.300 -0.357 0.000 1.070 397 R CA -2.092 53.812 56.100 -0.328 0.000 1.047 397 R CB -0.345 29.810 30.300 -0.243 0.000 1.016 397 R HN -0.056 nan 8.270 nan 0.000 0.477 398 P HA 0.097 nan 4.420 nan 0.000 0.268 398 P C 0.623 177.841 177.300 -0.137 0.000 1.204 398 P CA 0.544 63.466 63.100 -0.298 0.000 0.768 398 P CB 0.627 32.168 31.700 -0.266 0.000 0.842 399 G N 1.863 110.637 108.800 -0.044 0.000 2.176 399 G HA2 -0.242 3.720 3.960 0.002 0.000 0.253 399 G HA3 -0.242 3.720 3.960 0.002 0.000 0.253 399 G C 0.043 174.948 174.900 0.008 0.000 0.979 399 G CA -0.418 44.689 45.100 0.011 0.000 0.641 399 G HN 0.456 nan 8.290 nan 0.000 0.530 400 L N 0.684 121.898 121.223 -0.015 0.000 2.490 400 L HA 0.258 4.599 4.340 0.002 0.000 0.274 400 L C 2.091 178.957 176.870 -0.007 0.000 1.201 400 L CA -0.291 54.545 54.840 -0.007 0.000 0.869 400 L CB 0.512 42.560 42.059 -0.017 0.000 1.123 400 L HN 0.125 nan 8.230 nan 0.000 0.484 401 L N 2.216 123.436 121.223 -0.006 0.000 2.130 401 L HA 0.043 4.385 4.340 0.002 0.000 0.200 401 L C 0.516 177.380 176.870 -0.010 0.000 1.075 401 L CA 0.909 55.745 54.840 -0.007 0.000 0.768 401 L CB -0.119 41.935 42.059 -0.009 0.000 0.933 401 L HN 0.658 nan 8.230 nan 0.000 0.451 402 N N -0.171 118.521 118.700 -0.014 0.000 2.817 402 N HA 0.172 4.913 4.740 0.002 0.000 0.234 402 N C 0.681 176.185 175.510 -0.011 0.000 1.066 402 N CA -0.365 52.676 53.050 -0.014 0.000 0.926 402 N CB 2.020 40.495 38.487 -0.020 0.000 1.176 402 N HN -0.092 nan 8.380 nan 0.000 0.506 403 V N 2.050 121.960 119.914 -0.007 0.000 2.358 403 V HA -0.238 3.884 4.120 0.002 0.000 0.246 403 V C 2.476 178.572 176.094 0.003 0.000 1.047 403 V CA 1.577 63.876 62.300 -0.002 0.000 1.035 403 V CB -0.297 31.524 31.823 -0.004 0.000 0.658 403 V HN 0.638 nan 8.190 nan 0.000 0.452 404 K N 0.602 121.003 120.400 0.002 0.000 2.001 404 K HA -0.201 4.121 4.320 0.002 0.000 0.214 404 K C -0.024 176.581 176.600 0.009 0.000 1.050 404 K CA 2.276 58.567 56.287 0.006 0.000 0.934 404 K CB -1.299 31.204 32.500 0.004 0.000 0.718 404 K HN 0.422 nan 8.250 nan 0.000 0.443 405 P HA -0.171 nan 4.420 nan 0.000 0.216 405 P C 1.560 178.868 177.300 0.014 0.000 1.150 405 P CA 1.450 64.552 63.100 0.004 0.000 0.837 405 P CB -0.125 31.570 31.700 -0.009 0.000 0.786 406 I N 0.304 120.883 120.570 0.015 0.000 2.226 406 I HA -0.209 3.962 4.170 0.002 0.000 0.245 406 I C 2.502 178.645 176.117 0.044 0.000 1.100 406 I CA 1.545 62.865 61.300 0.034 0.000 1.374 406 I CB -0.604 37.414 38.000 0.030 0.000 1.057 406 I HN -0.027 nan 8.210 nan 0.000 0.413 407 E N 0.455 120.675 120.200 0.034 0.000 2.152 407 E HA -0.191 4.160 4.350 0.002 0.000 0.192 407 E C 1.537 178.163 176.600 0.044 0.000 0.983 407 E CA 0.923 57.347 56.400 0.040 0.000 0.818 407 E CB -0.083 29.635 29.700 0.031 0.000 0.758 407 E HN 0.470 nan 8.360 nan 0.000 0.467 408 D N 0.933 121.354 120.400 0.036 0.000 2.144 408 D HA -0.111 4.531 4.640 0.002 0.000 0.199 408 D C 1.964 178.291 176.300 0.045 0.000 0.984 408 D CA 0.827 54.849 54.000 0.036 0.000 0.834 408 D CB -0.058 40.757 40.800 0.026 0.000 0.955 408 D HN 0.204 nan 8.370 nan 0.000 0.465 409 I N 0.506 121.107 120.570 0.051 0.000 2.233 409 I HA -0.214 3.957 4.170 0.002 0.000 0.243 409 I C 2.589 178.753 176.117 0.077 0.000 1.093 409 I CA 0.801 62.140 61.300 0.064 0.000 1.380 409 I CB -0.168 37.878 38.000 0.077 0.000 1.067 409 I HN -0.035 nan 8.210 nan 0.000 0.413 410 Q N 0.722 120.570 119.800 0.080 0.000 2.124 410 Q HA -0.258 4.084 4.340 0.002 0.000 0.202 410 Q C 1.613 177.672 176.000 0.099 0.000 0.977 410 Q CA 1.912 57.770 55.803 0.092 0.000 0.850 410 Q CB 0.030 28.819 28.738 0.086 0.000 0.901 410 Q HN 0.452 nan 8.270 nan 0.000 0.429 411 D N -0.133 120.317 120.400 0.083 0.000 2.149 411 D HA -0.154 4.488 4.640 0.002 0.000 0.198 411 D C 1.429 177.777 176.300 0.080 0.000 0.990 411 D CA 1.066 55.116 54.000 0.083 0.000 0.839 411 D CB -0.289 40.548 40.800 0.063 0.000 0.948 411 D HN 0.328 nan 8.370 nan 0.000 0.460 412 N N -0.335 118.407 118.700 0.070 0.000 2.142 412 N HA -0.085 4.656 4.740 0.002 0.000 0.186 412 N C 1.713 177.268 175.510 0.075 0.000 1.023 412 N CA 0.412 53.499 53.050 0.062 0.000 0.852 412 N CB 0.050 38.570 38.487 0.056 0.000 0.998 412 N HN 0.102 nan 8.380 nan 0.000 0.424 413 L N 0.678 121.959 121.223 0.097 0.000 2.156 413 L HA -0.108 4.234 4.340 0.002 0.000 0.208 413 L C 2.184 179.141 176.870 0.145 0.000 1.095 413 L CA 0.553 55.465 54.840 0.120 0.000 0.770 413 L CB -0.283 41.855 42.059 0.132 0.000 0.914 413 L HN 0.243 nan 8.230 nan 0.000 0.439 414 L N -0.805 120.517 121.223 0.165 0.000 2.056 414 L HA -0.211 4.131 4.340 0.002 0.000 0.207 414 L C 2.699 179.624 176.870 0.093 0.000 1.078 414 L CA 1.238 56.227 54.840 0.248 0.000 0.749 414 L CB -0.423 41.815 42.059 0.297 0.000 0.901 414 L HN 0.305 nan 8.230 nan 0.000 0.433 415 Q N -0.368 119.455 119.800 0.040 0.000 2.050 415 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 415 Q C 2.457 178.415 176.000 -0.071 0.000 0.980 415 Q CA 1.659 57.435 55.803 -0.045 0.000 0.840 415 Q CB -0.275 28.459 28.738 -0.007 0.000 0.898 415 Q HN 0.565 nan 8.270 nan 0.000 0.424 416 A N 0.770 123.588 122.820 -0.005 0.000 1.902 416 A HA -0.188 4.133 4.320 0.002 0.000 0.217 416 A C 2.023 179.599 177.584 -0.013 0.000 1.181 416 A CA 1.231 53.272 52.037 0.006 0.000 0.623 416 A CB -0.599 18.433 19.000 0.054 0.000 0.818 416 A HN 0.354 nan 8.150 nan 0.000 0.443 417 L N 0.104 121.335 121.223 0.014 0.000 2.056 417 L HA -0.118 4.224 4.340 0.002 0.000 0.207 417 L C 2.281 179.055 176.870 -0.160 0.000 1.078 417 L CA 2.685 57.546 54.840 0.035 0.000 0.749 417 L CB -0.686 41.512 42.059 0.232 0.000 0.901 417 L HN 0.618 nan 8.230 nan 0.000 0.433 418 E N -0.799 119.102 120.200 -0.499 0.000 2.051 418 E HA -0.273 4.079 4.350 0.002 0.000 0.192 418 E C 2.200 178.578 176.600 -0.369 0.000 0.991 418 E CA 1.583 57.462 56.400 -0.869 0.000 0.799 418 E CB -0.274 28.731 29.700 -1.159 0.000 0.748 418 E HN 0.419 nan 8.360 nan 0.000 0.449 419 L N 1.433 122.519 121.223 -0.229 0.000 2.017 419 L HA -0.218 4.124 4.340 0.002 0.000 0.208 419 L C 2.557 179.378 176.870 -0.082 0.000 1.073 419 L CA 2.329 57.094 54.840 -0.124 0.000 0.745 419 L CB -0.954 41.057 42.059 -0.081 0.000 0.894 419 L HN 0.217 nan 8.230 nan 0.000 0.432 420 Q N -0.415 119.347 119.800 -0.064 0.000 2.112 420 Q HA -0.216 4.125 4.340 0.002 0.000 0.206 420 Q C 2.043 178.042 176.000 -0.002 0.000 0.987 420 Q CA 2.320 58.106 55.803 -0.030 0.000 0.858 420 Q CB -0.561 28.169 28.738 -0.014 0.000 0.905 420 Q HN 0.638 nan 8.270 nan 0.000 0.420 421 L N -0.075 121.141 121.223 -0.011 0.000 2.156 421 L HA -0.083 4.259 4.340 0.002 0.000 0.208 421 L C 2.589 179.491 176.870 0.055 0.000 1.095 421 L CA 1.416 56.285 54.840 0.049 0.000 0.770 421 L CB -0.498 41.558 42.059 -0.005 0.000 0.914 421 L HN 0.251 nan 8.230 nan 0.000 0.439 422 K N 0.826 121.217 120.400 -0.015 0.000 2.057 422 K HA -0.151 4.171 4.320 0.002 0.000 0.206 422 K C 2.111 178.708 176.600 -0.005 0.000 1.050 422 K CA 1.230 57.509 56.287 -0.012 0.000 0.935 422 K CB 0.013 32.486 32.500 -0.044 0.000 0.715 422 K HN 0.229 nan 8.250 nan 0.000 0.439 423 L N 0.558 121.770 121.223 -0.017 0.000 2.072 423 L HA -0.106 4.235 4.340 0.002 0.000 0.205 423 L C 2.221 179.063 176.870 -0.046 0.000 1.079 423 L CA 0.999 55.821 54.840 -0.029 0.000 0.752 423 L CB -0.388 41.651 42.059 -0.034 0.000 0.906 423 L HN 0.252 nan 8.230 nan 0.000 0.436 424 N N -0.875 117.802 118.700 -0.038 0.000 2.416 424 N HA -0.090 4.652 4.740 0.002 0.000 0.177 424 N C 0.066 175.373 175.510 -0.340 0.000 1.036 424 N CA 0.739 53.701 53.050 -0.147 0.000 0.901 424 N CB 0.181 38.606 38.487 -0.103 0.000 0.976 424 N HN 0.325 nan 8.380 nan 0.000 0.444 425 H N -1.615 117.422 119.070 -0.055 0.000 2.439 425 H HA 0.309 4.871 4.556 0.010 0.000 0.230 425 H C -1.911 173.393 175.328 -0.040 0.000 1.420 425 H CA -1.447 54.571 56.048 -0.050 0.000 1.305 425 H CB 1.414 31.142 29.762 -0.056 0.000 1.667 425 H HN 0.149 nan 8.280 nan 0.000 0.515 426 P HA -0.221 nan 4.420 nan 0.000 0.216 426 P C 1.490 178.799 177.300 0.015 0.000 1.150 426 P CA 1.271 64.375 63.100 0.007 0.000 0.843 426 P CB 0.460 32.150 31.700 -0.017 0.000 0.787 427 E N -0.482 119.728 120.200 0.018 0.000 2.437 427 E HA 0.050 4.401 4.350 0.002 0.000 0.189 427 E C -0.088 176.527 176.600 0.024 0.000 1.054 427 E CA 0.053 56.462 56.400 0.014 0.000 0.874 427 E CB -0.603 29.099 29.700 0.004 0.000 1.011 427 E HN -0.029 nan 8.360 nan 0.000 0.474 428 S N 0.725 116.451 115.700 0.043 0.000 2.474 428 S HA 0.269 4.740 4.470 0.002 0.000 0.320 428 S C -0.531 174.074 174.600 0.009 0.000 1.067 428 S CA -0.497 57.718 58.200 0.025 0.000 1.127 428 S CB 0.507 63.728 63.200 0.034 0.000 0.971 428 S HN 0.214 nan 8.310 nan 0.000 0.472 429 S N 3.754 119.454 115.700 0.001 0.000 2.488 429 S HA 0.181 4.652 4.470 0.002 0.000 0.278 429 S C 0.540 175.140 174.600 0.001 0.000 1.259 429 S CA 0.274 58.476 58.200 0.003 0.000 1.061 429 S CB -0.010 63.191 63.200 0.001 0.000 0.910 429 S HN 0.877 nan 8.310 nan 0.000 0.491 430 Q N 2.224 122.037 119.800 0.021 0.000 2.481 430 Q HA -0.182 4.160 4.340 0.002 0.000 0.272 430 Q C 0.473 176.483 176.000 0.017 0.000 1.157 430 Q CA 0.746 56.571 55.803 0.035 0.000 0.935 430 Q CB -1.898 26.850 28.738 0.017 0.000 1.338 430 Q HN 0.786 nan 8.270 nan 0.000 0.494 431 L N -0.777 120.446 121.223 0.000 0.000 2.042 431 L HA -0.120 4.221 4.340 0.002 0.000 0.210 431 L C 1.598 178.460 176.870 -0.013 0.000 1.076 431 L CA 2.443 57.244 54.840 -0.066 0.000 0.749 431 L CB -0.555 41.422 42.059 -0.135 0.000 0.893 431 L HN 0.526 nan 8.230 nan 0.000 0.432 432 F N 0.556 120.443 119.950 -0.105 0.000 2.043 432 F HA -0.274 4.254 4.527 0.001 0.000 0.297 432 F C 2.372 178.136 175.800 -0.059 0.000 1.121 432 F CA 1.763 59.717 58.000 -0.076 0.000 1.199 432 F CB -1.097 37.882 39.000 -0.034 0.000 0.968 432 F HN 0.180 nan 8.300 nan 0.000 0.478 433 A N 0.413 123.177 122.820 -0.094 0.000 1.908 433 A HA -0.204 4.117 4.320 0.002 0.000 0.218 433 A C 2.262 179.754 177.584 -0.153 0.000 1.181 433 A CA 1.831 53.757 52.037 -0.184 0.000 0.627 433 A CB -0.639 18.322 19.000 -0.065 0.000 0.818 433 A HN 0.337 nan 8.150 nan 0.000 0.445 434 K N -0.697 119.636 120.400 -0.111 0.000 2.147 434 K HA -0.090 4.231 4.320 0.002 0.000 0.205 434 K C 1.863 178.375 176.600 -0.146 0.000 1.049 434 K CA 1.168 57.389 56.287 -0.111 0.000 0.936 434 K CB -0.725 31.707 32.500 -0.113 0.000 0.722 434 K HN 0.478 nan 8.250 nan 0.000 0.446 435 L N 1.204 122.299 121.223 -0.213 0.000 2.072 435 L HA -0.050 4.291 4.340 0.002 0.000 0.205 435 L C 2.041 178.799 176.870 -0.187 0.000 1.079 435 L CA 1.330 55.987 54.840 -0.305 0.000 0.752 435 L CB -0.538 41.262 42.059 -0.431 0.000 0.906 435 L HN 0.028 nan 8.230 nan 0.000 0.436 436 L N -0.780 120.337 121.223 -0.177 0.000 2.079 436 L HA -0.247 4.095 4.340 0.002 0.000 0.210 436 L C 2.631 179.512 176.870 0.019 0.000 1.081 436 L CA 1.407 56.208 54.840 -0.065 0.000 0.752 436 L CB -0.691 41.217 42.059 -0.252 0.000 0.896 436 L HN 0.418 nan 8.230 nan 0.000 0.433 437 Q N -0.241 119.549 119.800 -0.017 0.000 2.170 437 Q HA -0.170 4.172 4.340 0.002 0.000 0.203 437 Q C 2.061 178.122 176.000 0.101 0.000 0.976 437 Q CA 0.857 56.677 55.803 0.027 0.000 0.858 437 Q CB -0.056 28.685 28.738 0.005 0.000 0.907 437 Q HN 0.326 nan 8.270 nan 0.000 0.433 438 K N 0.667 121.156 120.400 0.149 0.000 2.281 438 K HA -0.077 4.245 4.320 0.002 0.000 0.203 438 K C 1.783 178.572 176.600 0.316 0.000 1.046 438 K CA 0.989 57.460 56.287 0.307 0.000 0.938 438 K CB -0.184 32.596 32.500 0.466 0.000 0.737 438 K HN 0.374 nan 8.250 nan 0.000 0.458 439 M N 0.199 119.967 119.600 0.281 0.000 2.346 439 M HA -0.139 4.342 4.480 0.002 0.000 0.263 439 M C 1.696 178.065 176.300 0.115 0.000 1.064 439 M CA 1.328 56.766 55.300 0.230 0.000 1.083 439 M CB -0.514 32.209 32.600 0.205 0.000 1.399 439 M HN 0.031 nan 8.290 nan 0.000 0.435 440 T N 0.123 114.737 114.554 0.100 0.000 2.812 440 T HA -0.100 4.252 4.350 0.002 0.000 0.264 440 T C 1.009 175.729 174.700 0.033 0.000 1.042 440 T CA 1.517 63.652 62.100 0.059 0.000 1.140 440 T CB -0.348 68.553 68.868 0.055 0.000 0.870 440 T HN 0.441 nan 8.240 nan 0.000 0.445 441 D N 1.181 121.614 120.400 0.055 0.000 2.178 441 D HA -0.005 4.637 4.640 0.002 0.000 0.201 441 D C 1.960 178.131 176.300 -0.215 0.000 0.980 441 D CA 0.614 54.610 54.000 -0.008 0.000 0.842 441 D CB -0.285 40.616 40.800 0.169 0.000 0.948 441 D HN 0.254 nan 8.370 nan 0.000 0.472 442 L N 0.312 121.398 121.223 -0.229 0.000 1.994 442 L HA -0.137 4.205 4.340 0.002 0.000 0.208 442 L C 2.575 179.380 176.870 -0.108 0.000 1.071 442 L CA 0.914 55.584 54.840 -0.283 0.000 0.745 442 L CB -0.294 41.687 42.059 -0.130 0.000 0.892 442 L HN -0.004 nan 8.230 nan 0.000 0.431 443 R N 0.099 120.582 120.500 -0.028 0.000 2.091 443 R HA -0.163 4.179 4.340 0.002 0.000 0.238 443 R C 2.277 178.577 176.300 -0.000 0.000 1.136 443 R CA 1.293 57.405 56.100 0.020 0.000 0.959 443 R CB -0.590 29.730 30.300 0.034 0.000 0.856 443 R HN 0.480 nan 8.270 nan 0.000 0.437 444 Q N 0.226 120.005 119.800 -0.034 0.000 2.084 444 Q HA -0.092 4.250 4.340 0.002 0.000 0.202 444 Q C 2.166 178.121 176.000 -0.075 0.000 0.978 444 Q CA 0.902 56.681 55.803 -0.040 0.000 0.844 444 Q CB -0.312 28.404 28.738 -0.037 0.000 0.898 444 Q HN 0.291 nan 8.270 nan 0.000 0.426 445 I N 0.405 120.879 120.570 -0.159 0.000 2.179 445 I HA -0.201 3.970 4.170 0.002 0.000 0.242 445 I C 2.462 178.489 176.117 -0.149 0.000 1.088 445 I CA 0.858 61.996 61.300 -0.270 0.000 1.357 445 I CB -1.255 36.391 38.000 -0.591 0.000 1.051 445 I HN -0.021 nan 8.210 nan 0.000 0.409 446 V N 0.761 120.676 119.914 0.001 0.000 2.233 446 V HA -0.299 3.822 4.120 0.002 0.000 0.247 446 V C 2.574 178.742 176.094 0.124 0.000 1.050 446 V CA 2.483 64.896 62.300 0.187 0.000 1.010 446 V CB -1.235 30.719 31.823 0.217 0.000 0.637 446 V HN 0.410 nan 8.190 nan 0.000 0.444 447 T N -0.794 113.799 114.554 0.065 0.000 2.759 447 T HA -0.261 4.091 4.350 0.002 0.000 0.269 447 T C 1.877 176.577 174.700 -0.001 0.000 1.042 447 T CA 1.934 64.055 62.100 0.034 0.000 1.140 447 T CB -0.208 68.674 68.868 0.023 0.000 0.864 447 T HN 0.631 nan 8.240 nan 0.000 0.455 448 E N -0.358 119.836 120.200 -0.010 0.000 2.072 448 E HA -0.160 4.191 4.350 0.002 0.000 0.190 448 E C 2.066 178.639 176.600 -0.044 0.000 0.982 448 E CA 0.734 57.107 56.400 -0.045 0.000 0.803 448 E CB -0.047 29.618 29.700 -0.057 0.000 0.755 448 E HN 0.620 nan 8.360 nan 0.000 0.453 449 H N -0.254 118.782 119.070 -0.057 0.000 2.353 449 H HA -0.086 4.472 4.556 0.003 0.000 0.300 449 H C 1.931 177.245 175.328 -0.024 0.000 1.090 449 H CA 1.803 57.871 56.048 0.034 0.000 1.327 449 H CB -0.132 29.714 29.762 0.140 0.000 1.383 449 H HN 0.014 nan 8.280 nan 0.000 0.508 450 V N 1.376 121.247 119.914 -0.072 0.000 2.332 450 V HA -0.323 3.799 4.120 0.002 0.000 0.248 450 V C 2.536 178.505 176.094 -0.209 0.000 1.055 450 V CA 2.299 64.453 62.300 -0.244 0.000 1.038 450 V CB -0.644 31.084 31.823 -0.160 0.000 0.651 450 V HN 0.742 nan 8.190 nan 0.000 0.450 451 Q N -0.667 119.041 119.800 -0.154 0.000 2.167 451 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 451 Q C 2.164 178.042 176.000 -0.204 0.000 0.970 451 Q CA 1.692 57.404 55.803 -0.152 0.000 0.855 451 Q CB -0.405 28.260 28.738 -0.122 0.000 0.911 451 Q HN 0.514 nan 8.270 nan 0.000 0.438 452 L N 0.350 121.405 121.223 -0.280 0.000 2.156 452 L HA -0.027 4.315 4.340 0.002 0.000 0.208 452 L C 1.997 178.719 176.870 -0.247 0.000 1.095 452 L CA 1.027 55.612 54.840 -0.424 0.000 0.770 452 L CB -0.490 41.057 42.059 -0.852 0.000 0.914 452 L HN 0.227 nan 8.230 nan 0.000 0.439 453 L N -0.623 120.521 121.223 -0.131 0.000 2.046 453 L HA -0.215 4.126 4.340 0.002 0.000 0.208 453 L C 2.565 179.387 176.870 -0.080 0.000 1.077 453 L CA 1.714 56.541 54.840 -0.022 0.000 0.747 453 L CB -0.743 41.219 42.059 -0.162 0.000 0.896 453 L HN 0.402 nan 8.230 nan 0.000 0.432 454 Q N -1.711 118.015 119.800 -0.123 0.000 2.170 454 Q HA -0.163 4.179 4.340 0.002 0.000 0.203 454 Q C 2.206 178.143 176.000 -0.106 0.000 0.976 454 Q CA 1.346 57.089 55.803 -0.100 0.000 0.858 454 Q CB -0.124 28.555 28.738 -0.098 0.000 0.907 454 Q HN 0.373 nan 8.270 nan 0.000 0.433 455 V N 0.826 120.655 119.914 -0.142 0.000 2.323 455 V HA -0.225 3.896 4.120 0.002 0.000 0.244 455 V C 2.110 178.102 176.094 -0.171 0.000 1.041 455 V CA 1.171 63.375 62.300 -0.161 0.000 1.025 455 V CB -0.342 31.354 31.823 -0.212 0.000 0.656 455 V HN 0.347 nan 8.190 nan 0.000 0.451 456 I N 0.604 121.056 120.570 -0.197 0.000 2.163 456 I HA -0.242 3.930 4.170 0.002 0.000 0.243 456 I C 2.468 178.499 176.117 -0.144 0.000 1.085 456 I CA 1.869 63.024 61.300 -0.242 0.000 1.347 456 I CB -1.381 36.446 38.000 -0.289 0.000 1.044 456 I HN 0.359 nan 8.210 nan 0.000 0.408 457 K N 1.741 122.087 120.400 -0.090 0.000 2.089 457 K HA -0.211 4.110 4.320 0.002 0.000 0.210 457 K C 1.988 178.562 176.600 -0.043 0.000 1.048 457 K CA 1.807 58.068 56.287 -0.043 0.000 0.926 457 K CB -0.139 32.346 32.500 -0.024 0.000 0.714 457 K HN 0.272 nan 8.250 nan 0.000 0.448 458 K N -0.933 119.431 120.400 -0.061 0.000 2.186 458 K HA -0.008 4.313 4.320 0.002 0.000 0.202 458 K C 1.818 178.386 176.600 -0.054 0.000 1.052 458 K CA 1.466 57.722 56.287 -0.052 0.000 0.965 458 K CB 0.089 32.555 32.500 -0.056 0.000 0.746 458 K HN 0.451 nan 8.250 nan 0.000 0.457 459 T N -1.585 112.923 114.554 -0.077 0.000 3.129 459 T HA 0.068 4.419 4.350 0.002 0.000 0.251 459 T C 0.320 174.993 174.700 -0.045 0.000 1.117 459 T CA 0.233 62.292 62.100 -0.068 0.000 1.034 459 T CB 0.164 68.972 68.868 -0.099 0.000 0.968 459 T HN -0.144 nan 8.240 nan 0.000 0.526 460 E N 1.711 121.888 120.200 -0.038 0.000 3.132 460 E HA 0.276 4.628 4.350 0.002 0.000 0.241 460 E C 1.075 177.676 176.600 0.001 0.000 1.196 460 E CA -0.178 56.220 56.400 -0.004 0.000 0.869 460 E CB 0.724 30.435 29.700 0.018 0.000 1.387 460 E HN 0.385 nan 8.360 nan 0.000 0.393 461 T N -1.439 113.116 114.554 0.002 0.000 2.946 461 T HA -0.194 4.157 4.350 0.002 0.000 0.271 461 T C 0.972 175.682 174.700 0.017 0.000 1.104 461 T CA 1.368 63.471 62.100 0.006 0.000 1.114 461 T CB -0.022 68.848 68.868 0.003 0.000 0.867 461 T HN 0.303 nan 8.240 nan 0.000 0.513 462 D N -0.551 119.862 120.400 0.022 0.000 2.342 462 D HA 0.098 4.739 4.640 0.002 0.000 0.221 462 D C 0.406 176.732 176.300 0.043 0.000 1.101 462 D CA -0.331 53.686 54.000 0.029 0.000 0.837 462 D CB -0.201 40.614 40.800 0.025 0.000 0.938 462 D HN 0.304 nan 8.370 nan 0.000 0.508 463 M N 2.253 121.881 119.600 0.046 0.000 2.108 463 M HA 0.131 4.613 4.480 0.002 0.000 0.347 463 M C -0.148 176.211 176.300 0.097 0.000 1.326 463 M CA -0.099 55.243 55.300 0.069 0.000 1.126 463 M CB 1.135 33.756 32.600 0.036 0.000 1.606 463 M HN -0.027 nan 8.290 nan 0.000 0.462 464 S N 4.789 120.564 115.700 0.125 0.000 2.585 464 S HA 0.771 5.243 4.470 0.002 0.000 0.277 464 S C -0.550 174.167 174.600 0.193 0.000 1.241 464 S CA -0.934 57.343 58.200 0.129 0.000 1.041 464 S CB 2.277 65.537 63.200 0.099 0.000 0.987 464 S HN 0.724 nan 8.310 nan 0.000 0.512 465 L N 1.976 123.303 121.223 0.172 0.000 2.408 465 L HA 0.430 4.772 4.340 0.002 0.000 0.268 465 L C -0.329 176.651 176.870 0.182 0.000 0.986 465 L CA -0.661 54.311 54.840 0.220 0.000 0.820 465 L CB 1.877 44.078 42.059 0.237 0.000 1.303 465 L HN 0.904 nan 8.230 nan 0.000 0.411 466 H N 4.925 124.068 119.070 0.123 0.000 2.928 466 H HA 0.112 4.670 4.556 0.003 0.000 0.338 466 H C -2.001 173.372 175.328 0.075 0.000 1.047 466 H CA -1.035 55.067 56.048 0.090 0.000 1.435 466 H CB 1.658 31.462 29.762 0.071 0.000 1.428 466 H HN 0.449 nan 8.280 nan 0.000 0.590 467 P HA -0.198 nan 4.420 nan 0.000 0.216 467 P C 1.739 179.173 177.300 0.223 0.000 1.150 467 P CA 0.784 63.954 63.100 0.118 0.000 0.843 467 P CB 0.229 31.930 31.700 0.002 0.000 0.787 468 L N -0.907 120.574 121.223 0.430 0.000 1.994 468 L HA -0.156 4.185 4.340 0.002 0.000 0.208 468 L C 2.179 179.071 176.870 0.037 0.000 1.071 468 L CA 1.874 56.797 54.840 0.139 0.000 0.745 468 L CB -1.299 40.725 42.059 -0.059 0.000 0.892 468 L HN -0.109 nan 8.230 nan 0.000 0.431 469 L N -1.127 120.134 121.223 0.062 0.000 2.093 469 L HA -0.195 4.146 4.340 0.002 0.000 0.208 469 L C 2.604 179.520 176.870 0.077 0.000 1.085 469 L CA 1.383 56.228 54.840 0.007 0.000 0.755 469 L CB -0.566 41.566 42.059 0.122 0.000 0.904 469 L HN 0.460 nan 8.230 nan 0.000 0.435 470 Q N 0.133 120.037 119.800 0.173 0.000 2.167 470 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 470 Q C 2.060 178.136 176.000 0.126 0.000 0.970 470 Q CA 1.451 57.372 55.803 0.197 0.000 0.855 470 Q CB 0.210 29.042 28.738 0.156 0.000 0.911 470 Q HN 0.310 nan 8.270 nan 0.000 0.438 471 E N 0.488 120.729 120.200 0.068 0.000 2.072 471 E HA -0.166 4.186 4.350 0.002 0.000 0.190 471 E C 1.735 178.325 176.600 -0.016 0.000 0.982 471 E CA 1.325 57.744 56.400 0.032 0.000 0.803 471 E CB -0.250 29.464 29.700 0.025 0.000 0.755 471 E HN 0.557 nan 8.360 nan 0.000 0.453 472 I N -1.534 118.984 120.570 -0.086 0.000 2.394 472 I HA -0.138 4.034 4.170 0.002 0.000 0.251 472 I C 1.757 177.771 176.117 -0.172 0.000 1.136 472 I CA 1.415 62.610 61.300 -0.176 0.000 1.425 472 I CB -0.711 37.144 38.000 -0.241 0.000 1.079 472 I HN 0.074 nan 8.210 nan 0.000 0.425 473 Y N 1.355 121.637 120.300 -0.030 0.000 2.561 473 Y HA 0.088 4.639 4.550 0.002 0.000 0.291 473 Y C 1.388 177.265 175.900 -0.039 0.000 1.141 473 Y CA -0.100 57.972 58.100 -0.047 0.000 1.303 473 Y CB 0.046 38.501 38.460 -0.009 0.000 1.015 473 Y HN 0.124 nan 8.280 nan 0.000 0.547 474 K N 2.205 122.671 120.400 0.111 0.000 2.081 474 K HA 0.046 4.367 4.320 0.002 0.000 0.230 474 K C -1.204 175.418 176.600 0.036 0.000 1.199 474 K CA 0.523 56.851 56.287 0.068 0.000 1.130 474 K CB -0.421 32.110 32.500 0.052 0.000 1.386 474 K HN 0.281 nan 8.250 nan 0.000 0.280 475 D N 1.176 121.604 120.400 0.046 0.000 4.741 475 D HA 0.042 4.683 4.640 0.002 0.000 0.303 475 D C -1.305 175.024 176.300 0.047 0.000 1.577 475 D CA 0.184 54.216 54.000 0.054 0.000 1.142 475 D CB -0.352 40.478 40.800 0.049 0.000 1.270 475 D HN 0.351 nan 8.370 nan 0.000 0.658 476 L N 0.000 121.289 121.223 0.111 0.000 2.949 476 L HA 0.000 4.341 4.340 0.002 0.000 0.249 476 L CA 0.000 54.952 54.840 0.186 0.000 0.813 476 L CB 0.000 42.123 42.059 0.106 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502