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 4prg_1_B 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 56.402 56.400 0.004 0.000 0.976 207 E CB 0.000 29.706 29.700 0.009 0.000 0.812 208 S N 3.398 119.096 115.700 -0.004 0.000 2.444 208 S HA -0.253 4.218 4.470 0.001 0.000 0.225 208 S C 1.896 176.495 174.600 -0.001 0.000 1.042 208 S CA 2.759 60.954 58.200 -0.007 0.000 1.132 208 S CB -0.244 62.950 63.200 -0.009 0.000 1.099 208 S HN 0.658 nan 8.310 nan 0.000 0.417 209 A N 1.440 124.260 122.820 0.001 0.000 1.909 209 A HA -0.289 4.032 4.320 0.001 0.000 0.221 209 A C 1.824 179.416 177.584 0.012 0.000 1.223 209 A CA 2.753 54.793 52.037 0.005 0.000 0.658 209 A CB -1.806 17.196 19.000 0.004 0.000 0.831 209 A HN 0.728 nan 8.150 nan 0.000 0.462 210 D N -0.177 120.231 120.400 0.014 0.000 2.123 210 D HA -0.126 4.515 4.640 0.001 0.000 0.196 210 D C 1.866 178.184 176.300 0.030 0.000 0.992 210 D CA 1.182 55.195 54.000 0.022 0.000 0.833 210 D CB -0.298 40.514 40.800 0.021 0.000 0.954 210 D HN 0.464 nan 8.370 nan 0.000 0.455 211 L N 0.371 121.605 121.223 0.019 0.000 2.083 211 L HA -0.122 4.219 4.340 0.001 0.000 0.209 211 L C 2.440 179.324 176.870 0.024 0.000 1.083 211 L CA 0.933 55.784 54.840 0.019 0.000 0.752 211 L CB -0.421 41.636 42.059 -0.003 0.000 0.899 211 L HN 0.072 nan 8.230 nan 0.000 0.433 212 R N 0.498 121.008 120.500 0.017 0.000 2.080 212 R HA -0.154 4.187 4.340 0.001 0.000 0.236 212 R C 2.295 178.618 176.300 0.038 0.000 1.137 212 R CA 1.707 57.817 56.100 0.017 0.000 0.943 212 R CB -0.964 29.341 30.300 0.008 0.000 0.846 212 R HN 0.354 nan 8.270 nan 0.000 0.431 213 A N 1.293 124.141 122.820 0.046 0.000 1.929 213 A HA -0.096 4.224 4.320 0.001 0.000 0.216 213 A C 2.206 179.860 177.584 0.118 0.000 1.176 213 A CA 0.803 52.880 52.037 0.068 0.000 0.628 213 A CB -0.452 18.575 19.000 0.045 0.000 0.816 213 A HN 0.194 nan 8.150 nan 0.000 0.444 214 L N 0.243 121.534 121.223 0.113 0.000 1.989 214 L HA -0.138 4.203 4.340 0.001 0.000 0.211 214 L C 2.639 179.607 176.870 0.165 0.000 1.071 214 L CA 2.408 57.346 54.840 0.164 0.000 0.749 214 L CB -1.126 41.002 42.059 0.116 0.000 0.890 214 L HN 0.353 nan 8.230 nan 0.000 0.431 215 A N -1.046 121.841 122.820 0.111 0.000 2.032 215 A HA -0.243 4.077 4.320 0.001 0.000 0.221 215 A C 2.387 180.055 177.584 0.139 0.000 1.165 215 A CA 1.979 54.077 52.037 0.102 0.000 0.645 215 A CB -0.567 18.467 19.000 0.056 0.000 0.807 215 A HN 0.448 nan 8.150 nan 0.000 0.453 216 K N -0.849 119.645 120.400 0.155 0.000 2.099 216 K HA -0.080 4.240 4.320 0.001 0.000 0.203 216 K C 1.849 178.623 176.600 0.291 0.000 1.047 216 K CA 1.416 57.819 56.287 0.193 0.000 0.963 216 K CB -0.744 31.835 32.500 0.132 0.000 0.759 216 K HN 0.795 nan 8.250 nan 0.000 0.451 217 H N 0.736 119.890 119.070 0.140 0.000 2.297 217 H HA -0.190 4.367 4.556 0.001 0.000 0.289 217 H C 2.007 177.451 175.328 0.194 0.000 1.105 217 H CA 2.238 58.369 56.048 0.139 0.000 1.219 217 H CB 0.041 29.863 29.762 0.101 0.000 1.351 217 H HN 0.077 nan 8.280 nan 0.000 0.481 218 L N -0.618 120.715 121.223 0.183 0.000 2.109 218 L HA -0.154 4.187 4.340 0.001 0.000 0.207 218 L C 2.565 179.616 176.870 0.303 0.000 1.086 218 L CA 1.062 56.017 54.840 0.192 0.000 0.760 218 L CB -0.699 41.456 42.059 0.161 0.000 0.910 218 L HN 0.308 nan 8.230 nan 0.000 0.437 219 Y N 1.522 121.911 120.300 0.147 0.000 2.089 219 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 219 Y C 2.275 178.306 175.900 0.219 0.000 1.139 219 Y CA 1.724 59.896 58.100 0.120 0.000 1.123 219 Y CB -0.332 38.175 38.460 0.077 0.000 0.980 219 Y HN 0.177 nan 8.280 nan 0.000 0.493 220 D N -0.077 120.462 120.400 0.232 0.000 2.205 220 D HA -0.271 4.370 4.640 0.001 0.000 0.190 220 D C 2.487 178.851 176.300 0.106 0.000 1.002 220 D CA 2.456 56.544 54.000 0.148 0.000 0.848 220 D CB -0.996 39.941 40.800 0.228 0.000 0.975 220 D HN 0.506 nan 8.370 nan 0.000 0.449 221 S N 0.139 115.969 115.700 0.217 0.000 2.369 221 S HA -0.319 4.152 4.470 0.001 0.000 0.225 221 S C 2.145 176.867 174.600 0.204 0.000 1.043 221 S CA 1.658 60.009 58.200 0.251 0.000 1.074 221 S CB -1.372 62.055 63.200 0.378 0.000 0.962 221 S HN 0.436 nan 8.310 nan 0.000 0.433 222 Y N 2.552 122.867 120.300 0.024 0.000 2.069 222 Y HA -0.213 4.338 4.550 0.001 0.000 0.278 222 Y C 2.268 178.165 175.900 -0.005 0.000 1.175 222 Y CA 1.739 59.729 58.100 -0.183 0.000 1.134 222 Y CB -0.603 37.592 38.460 -0.441 0.000 0.965 222 Y HN 0.180 nan 8.280 nan 0.000 0.498 223 I N 0.739 121.296 120.570 -0.021 0.000 2.248 223 I HA -0.306 3.865 4.170 0.001 0.000 0.248 223 I C 1.985 178.027 176.117 -0.124 0.000 1.107 223 I CA 1.671 62.865 61.300 -0.176 0.000 1.373 223 I CB -0.914 36.883 38.000 -0.339 0.000 1.055 223 I HN 0.349 nan 8.210 nan 0.000 0.418 224 K N -0.065 120.294 120.400 -0.069 0.000 2.137 224 K HA 0.097 4.417 4.320 0.001 0.000 0.202 224 K C 1.982 178.497 176.600 -0.142 0.000 1.052 224 K CA 0.721 56.967 56.287 -0.067 0.000 0.961 224 K CB -0.460 32.035 32.500 -0.010 0.000 0.741 224 K HN 0.192 nan 8.250 nan 0.000 0.452 225 S N 0.280 115.854 115.700 -0.209 0.000 2.562 225 S HA 0.142 4.613 4.470 0.001 0.000 0.221 225 S C -0.082 173.963 174.600 -0.925 0.000 0.975 225 S CA 0.113 58.007 58.200 -0.510 0.000 0.918 225 S CB -0.077 62.778 63.200 -0.576 0.000 0.772 225 S HN 0.089 nan 8.310 nan 0.000 0.531 226 F N 1.063 120.761 119.950 -0.420 0.000 2.496 226 F HA 0.407 4.934 4.527 0.001 0.000 0.341 226 F C -1.934 173.674 175.800 -0.320 0.000 1.134 226 F CA -2.285 55.441 58.000 -0.457 0.000 0.968 226 F CB 1.241 39.732 39.000 -0.848 0.000 1.205 226 F HN -0.129 nan 8.300 nan 0.000 0.436 227 P HA -0.164 nan 4.420 nan 0.000 0.199 227 P C 0.124 177.402 177.300 -0.037 0.000 1.085 227 P CA 0.734 63.795 63.100 -0.065 0.000 0.924 227 P CB 0.306 31.969 31.700 -0.062 0.000 0.736 228 L N 0.372 121.583 121.223 -0.020 0.000 2.325 228 L HA 0.159 4.500 4.340 0.001 0.000 0.284 228 L C 0.656 177.525 176.870 -0.002 0.000 1.089 228 L CA -0.370 54.468 54.840 -0.004 0.000 0.836 228 L CB 0.043 42.103 42.059 0.003 0.000 1.184 228 L HN 0.195 nan 8.230 nan 0.000 0.444 229 T N 0.384 114.945 114.554 0.011 0.000 2.862 229 T HA 0.178 4.529 4.350 0.001 0.000 0.276 229 T C 1.006 175.750 174.700 0.074 0.000 0.974 229 T CA -0.579 61.548 62.100 0.045 0.000 0.966 229 T CB 1.482 70.400 68.868 0.084 0.000 1.072 229 T HN 0.638 nan 8.240 nan 0.000 0.538 230 K N 0.137 120.603 120.400 0.111 0.000 2.097 230 K HA -0.002 4.319 4.320 0.001 0.000 0.205 230 K C 2.232 178.885 176.600 0.088 0.000 1.050 230 K CA 1.108 57.451 56.287 0.094 0.000 0.938 230 K CB -0.836 31.728 32.500 0.107 0.000 0.718 230 K HN 0.694 nan 8.250 nan 0.000 0.442 231 A N 1.829 124.712 122.820 0.104 0.000 1.873 231 A HA -0.235 4.085 4.320 0.001 0.000 0.211 231 A C 1.971 179.596 177.584 0.067 0.000 1.218 231 A CA 2.064 54.155 52.037 0.090 0.000 0.659 231 A CB -0.887 18.180 19.000 0.111 0.000 0.853 231 A HN 0.251 nan 8.150 nan 0.000 0.466 232 K N -0.167 120.271 120.400 0.062 0.000 2.189 232 K HA -0.171 4.150 4.320 0.001 0.000 0.207 232 K C 1.930 178.556 176.600 0.044 0.000 1.046 232 K CA 1.812 58.127 56.287 0.047 0.000 0.928 232 K CB -0.779 31.744 32.500 0.039 0.000 0.720 232 K HN 0.495 nan 8.250 nan 0.000 0.458 233 A N 0.733 123.583 122.820 0.049 0.000 1.828 233 A HA -0.188 4.132 4.320 0.001 0.000 0.215 233 A C 2.010 179.624 177.584 0.050 0.000 1.203 233 A CA 1.708 53.776 52.037 0.052 0.000 0.614 233 A CB -0.554 18.479 19.000 0.056 0.000 0.844 233 A HN 0.188 nan 8.150 nan 0.000 0.445 234 R N -0.472 120.059 120.500 0.052 0.000 2.196 234 R HA -0.292 4.048 4.340 0.001 0.000 0.244 234 R C 2.419 178.736 176.300 0.028 0.000 1.121 234 R CA 1.955 58.081 56.100 0.044 0.000 0.930 234 R CB -1.770 28.559 30.300 0.048 0.000 0.890 234 R HN 0.621 nan 8.270 nan 0.000 0.435 235 A N 0.976 123.814 122.820 0.029 0.000 1.909 235 A HA -0.255 4.065 4.320 0.001 0.000 0.221 235 A C 2.446 180.035 177.584 0.007 0.000 1.223 235 A CA 2.399 54.447 52.037 0.018 0.000 0.658 235 A CB -0.809 18.205 19.000 0.024 0.000 0.831 235 A HN 0.372 nan 8.150 nan 0.000 0.462 236 I N -1.263 119.314 120.570 0.013 0.000 2.133 236 I HA -0.121 4.050 4.170 0.001 0.000 0.238 236 I C 2.147 178.247 176.117 -0.028 0.000 1.074 236 I CA 0.526 61.827 61.300 0.002 0.000 1.342 236 I CB -0.536 37.478 38.000 0.023 0.000 1.053 236 I HN 0.373 nan 8.210 nan 0.000 0.404 237 L N 0.577 121.795 121.223 -0.009 0.000 2.249 237 L HA -0.174 4.167 4.340 0.001 0.000 0.165 237 L C 2.529 179.355 176.870 -0.074 0.000 0.852 237 L CA 1.505 56.318 54.840 -0.044 0.000 1.702 237 L CB -0.179 41.908 42.059 0.047 0.000 1.799 237 L HN 0.387 nan 8.230 nan 0.000 0.494 238 T N -1.613 112.914 114.554 -0.045 0.000 2.837 238 T HA -0.134 4.216 4.350 0.001 0.000 0.266 238 T C 0.848 175.529 174.700 -0.032 0.000 1.077 238 T CA 0.621 62.697 62.100 -0.040 0.000 1.133 238 T CB -1.434 67.435 68.868 0.002 0.000 0.830 238 T HN 0.602 nan 8.240 nan 0.000 0.512 239 G N 0.787 109.575 108.800 -0.020 0.000 2.378 239 G HA2 0.369 4.330 3.960 0.001 0.000 0.255 239 G HA3 0.369 4.330 3.960 0.001 0.000 0.255 239 G C 0.466 175.351 174.900 -0.024 0.000 1.270 239 G CA -0.482 44.610 45.100 -0.012 0.000 0.876 239 G HN 0.445 nan 8.290 nan 0.000 0.521 240 K N 1.465 121.853 120.400 -0.021 0.000 1.992 240 K HA -0.095 4.226 4.320 0.001 0.000 0.225 240 K C 0.945 177.534 176.600 -0.018 0.000 1.020 240 K CA 1.658 57.930 56.287 -0.024 0.000 1.042 240 K CB -0.499 31.991 32.500 -0.018 0.000 0.772 240 K HN 0.485 nan 8.250 nan 0.000 0.444 241 T N 1.135 115.683 114.554 -0.009 0.000 3.626 241 T HA -0.109 4.242 4.350 0.001 0.000 0.393 241 T C -0.367 174.330 174.700 -0.005 0.000 0.765 241 T CA 0.865 62.962 62.100 -0.004 0.000 2.006 241 T CB -2.007 66.862 68.868 0.002 0.000 1.739 241 T HN 0.506 nan 8.240 nan 0.000 0.720 242 T N 2.288 116.837 114.554 -0.008 0.000 4.052 242 T HA 0.162 4.513 4.350 0.001 0.000 0.215 242 T C 1.168 175.867 174.700 -0.001 0.000 0.914 242 T CA 0.575 62.670 62.100 -0.008 0.000 1.461 242 T CB -0.222 68.640 68.868 -0.009 0.000 1.233 242 T HN 0.773 nan 8.240 nan 0.000 0.829 243 D N 2.252 122.654 120.400 0.002 0.000 2.910 243 D HA 0.096 4.737 4.640 0.001 0.000 0.241 243 D C 0.716 177.022 176.300 0.010 0.000 1.346 243 D CA -0.204 53.800 54.000 0.007 0.000 1.227 243 D CB 0.051 40.856 40.800 0.009 0.000 0.926 243 D HN 0.424 nan 8.370 nan 0.000 0.212 244 K N 1.028 121.436 120.400 0.014 0.000 3.016 244 K HA 0.418 4.739 4.320 0.001 0.000 0.226 244 K C -0.143 176.472 176.600 0.026 0.000 1.245 244 K CA -0.537 55.762 56.287 0.020 0.000 1.174 244 K CB 0.367 32.879 32.500 0.020 0.000 1.572 244 K HN 0.281 nan 8.250 nan 0.000 0.462 245 S N 1.650 117.363 115.700 0.022 0.000 2.549 245 S HA 0.093 4.563 4.470 0.001 0.000 0.278 245 S C -1.455 173.175 174.600 0.051 0.000 1.344 245 S CA -0.763 57.450 58.200 0.021 0.000 1.025 245 S CB -0.345 62.860 63.200 0.008 0.000 0.851 245 S HN 0.466 nan 8.310 nan 0.000 0.530 246 P HA 0.441 nan 4.420 nan 0.000 0.285 246 P C -0.892 176.506 177.300 0.163 0.000 1.280 246 P CA -0.832 62.337 63.100 0.116 0.000 0.862 246 P CB 0.636 32.408 31.700 0.119 0.000 1.153 247 F N 1.325 121.311 119.950 0.060 0.000 2.410 247 F HA 0.354 4.882 4.527 0.001 0.000 0.334 247 F C -0.666 175.201 175.800 0.111 0.000 1.134 247 F CA -0.151 57.887 58.000 0.063 0.000 1.227 247 F CB 0.667 39.688 39.000 0.034 0.000 1.194 247 F HN 0.017 nan 8.300 nan 0.000 0.571 248 V N 6.129 125.473 119.914 -0.950 0.000 2.715 248 V HA 0.424 4.545 4.120 0.001 0.000 0.310 248 V C -0.210 175.392 176.094 -0.819 0.000 1.054 248 V CA -0.919 61.053 62.300 -0.546 0.000 0.928 248 V CB 1.889 33.643 31.823 -0.115 0.000 1.007 248 V HN 0.579 nan 8.190 nan 0.000 0.437 249 I N 4.080 124.412 120.570 -0.396 0.000 2.390 249 I HA 0.313 4.484 4.170 0.001 0.000 0.283 249 I C -0.063 175.874 176.117 -0.300 0.000 1.016 249 I CA -0.308 60.693 61.300 -0.498 0.000 1.151 249 I CB 1.039 38.666 38.000 -0.622 0.000 1.293 249 I HN 0.919 nan 8.210 nan 0.000 0.458 250 Y N 2.392 122.528 120.300 -0.273 0.000 2.453 250 Y HA 0.506 5.057 4.550 0.001 0.000 0.247 250 Y C -0.144 175.784 175.900 0.046 0.000 1.124 250 Y CA -0.566 57.498 58.100 -0.060 0.000 1.243 250 Y CB 0.620 39.062 38.460 -0.030 0.000 1.213 250 Y HN 0.246 nan 8.280 nan 0.000 0.523 251 D N 0.078 120.266 120.400 -0.354 0.000 2.803 251 D HA 0.139 4.780 4.640 0.001 0.000 0.218 251 D C 0.293 176.511 176.300 -0.138 0.000 1.245 251 D CA -0.443 53.513 54.000 -0.074 0.000 0.821 251 D CB 2.165 42.908 40.800 -0.095 0.000 1.626 251 D HN 0.020 nan 8.370 nan 0.000 0.487 252 M N 1.555 121.252 119.600 0.162 0.000 2.422 252 M HA -0.303 4.178 4.480 0.001 0.000 0.252 252 M C 1.448 177.734 176.300 -0.025 0.000 1.058 252 M CA 2.222 57.618 55.300 0.161 0.000 1.060 252 M CB -0.853 31.831 32.600 0.140 0.000 1.305 252 M HN 0.481 nan 8.290 nan 0.000 0.435 253 N N -1.306 117.355 118.700 -0.065 0.000 2.135 253 N HA -0.121 4.620 4.740 0.001 0.000 0.186 253 N C 1.521 176.945 175.510 -0.144 0.000 1.027 253 N CA 1.357 54.360 53.050 -0.079 0.000 0.849 253 N CB -0.148 38.308 38.487 -0.051 0.000 1.002 253 N HN 0.560 nan 8.380 nan 0.000 0.425 254 S N 1.353 116.884 115.700 -0.282 0.000 2.444 254 S HA -0.209 4.262 4.470 0.001 0.000 0.244 254 S C 1.834 176.316 174.600 -0.196 0.000 1.025 254 S CA 0.980 58.957 58.200 -0.371 0.000 0.995 254 S CB -0.485 62.092 63.200 -1.039 0.000 0.781 254 S HN 0.312 nan 8.310 nan 0.000 0.496 255 L N 1.111 122.172 121.223 -0.270 0.000 1.971 255 L HA 0.114 4.455 4.340 0.001 0.000 0.208 255 L C 2.555 179.388 176.870 -0.062 0.000 1.083 255 L CA 1.857 56.573 54.840 -0.207 0.000 0.753 255 L CB -0.770 41.099 42.059 -0.317 0.000 0.893 255 L HN 0.150 nan 8.230 nan 0.000 0.436 256 M N -0.205 119.355 119.600 -0.067 0.000 2.124 256 M HA -0.275 4.206 4.480 0.001 0.000 0.253 256 M C 1.630 177.904 176.300 -0.044 0.000 1.077 256 M CA 1.862 57.135 55.300 -0.045 0.000 1.085 256 M CB -1.304 31.276 32.600 -0.034 0.000 1.320 256 M HN 0.392 nan 8.290 nan 0.000 0.404 257 M N -0.304 119.276 119.600 -0.033 0.000 3.709 257 M HA 0.260 4.741 4.480 0.001 0.000 0.202 257 M C 0.949 177.226 176.300 -0.038 0.000 1.360 257 M CA 0.057 55.337 55.300 -0.033 0.000 1.600 257 M CB -0.337 32.259 32.600 -0.008 0.000 1.061 257 M HN 0.407 nan 8.290 nan 0.000 0.575 258 G N -0.217 108.509 108.800 -0.123 0.000 3.953 258 G HA2 -0.108 3.852 3.960 0.001 0.000 0.175 258 G HA3 -0.108 3.852 3.960 0.001 0.000 0.175 258 G C 0.744 175.547 174.900 -0.162 0.000 0.875 258 G CA -0.111 44.783 45.100 -0.344 0.000 0.908 258 G HN 0.471 nan 8.290 nan 0.000 0.367 259 E N 0.933 121.100 120.200 -0.054 0.000 2.114 259 E HA -0.210 4.141 4.350 0.001 0.000 0.199 259 E C 1.283 177.847 176.600 -0.061 0.000 1.008 259 E CA 1.792 58.157 56.400 -0.058 0.000 0.810 259 E CB -0.121 29.541 29.700 -0.064 0.000 0.739 259 E HN 0.459 nan 8.360 nan 0.000 0.456 260 D N -0.198 120.155 120.400 -0.077 0.000 2.363 260 D HA -0.064 4.577 4.640 0.001 0.000 0.220 260 D C 0.678 176.927 176.300 -0.086 0.000 0.994 260 D CA 0.626 54.588 54.000 -0.063 0.000 0.890 260 D CB 0.116 40.877 40.800 -0.065 0.000 0.906 260 D HN 0.230 nan 8.370 nan 0.000 0.530 261 K N 0.287 120.600 120.400 -0.145 0.000 2.500 261 K HA 0.191 4.512 4.320 0.001 0.000 0.206 261 K C -0.077 176.467 176.600 -0.094 0.000 1.034 261 K CA -0.158 56.025 56.287 -0.174 0.000 1.179 261 K CB 0.883 33.156 32.500 -0.379 0.000 0.884 261 K HN -0.015 nan 8.250 nan 0.000 0.493 262 I N -0.074 120.476 120.570 -0.033 0.000 2.841 262 I HA 0.075 4.246 4.170 0.001 0.000 0.298 262 I C -1.243 174.906 176.117 0.054 0.000 1.304 262 I CA -1.233 60.075 61.300 0.013 0.000 1.019 262 I CB 2.044 40.062 38.000 0.031 0.000 1.282 262 I HN -0.206 nan 8.210 nan 0.000 0.432 263 K N 5.676 126.104 120.400 0.046 0.000 2.034 263 K HA 0.103 4.424 4.320 0.001 0.000 0.225 263 K C -0.609 176.047 176.600 0.094 0.000 1.190 263 K CA 0.181 56.497 56.287 0.048 0.000 1.152 263 K CB -0.319 32.190 32.500 0.015 0.000 1.300 263 K HN 0.421 nan 8.250 nan 0.000 0.268 264 F N 2.538 122.458 119.950 -0.049 0.000 2.266 264 F HA 0.436 4.964 4.527 0.001 0.000 0.306 264 F C -0.611 175.168 175.800 -0.035 0.000 1.016 264 F CA -0.678 57.284 58.000 -0.062 0.000 1.127 264 F CB 0.727 39.707 39.000 -0.033 0.000 1.735 264 F HN 0.348 nan 8.300 nan 0.000 0.540 265 K N 1.261 120.851 120.400 -1.349 0.000 2.323 265 K HA 0.296 4.617 4.320 0.001 0.000 0.360 265 K C -1.339 174.742 176.600 -0.865 0.000 1.549 265 K CA -0.433 55.377 56.287 -0.796 0.000 1.091 265 K CB 0.295 32.617 32.500 -0.298 0.000 1.414 265 K HN 0.987 nan 8.250 nan 0.000 0.485 266 H N 1.897 120.502 119.070 -0.775 0.000 1.907 266 H HA 0.299 4.856 4.556 0.001 0.000 0.115 266 H C -1.474 173.827 175.328 -0.045 0.000 1.288 266 H CA 0.490 56.349 56.048 -0.316 0.000 0.570 266 H CB 0.169 29.815 29.762 -0.194 0.000 0.387 266 H HN 0.445 nan 8.280 nan 0.000 0.205 267 I N 2.610 122.839 120.570 -0.568 0.000 2.769 267 I HA 0.500 4.671 4.170 0.001 0.000 0.298 267 I C -0.309 175.782 176.117 -0.043 0.000 1.128 267 I CA -0.368 60.659 61.300 -0.455 0.000 1.031 267 I CB 2.117 39.649 38.000 -0.780 0.000 1.235 267 I HN 0.705 nan 8.210 nan 0.000 0.423 268 T N 3.091 117.617 114.554 -0.047 0.000 2.788 268 T HA 0.393 4.744 4.350 0.001 0.000 0.287 268 T C -2.477 172.219 174.700 -0.007 0.000 1.007 268 T CA -1.458 60.644 62.100 0.003 0.000 1.005 268 T CB 0.517 69.377 68.868 -0.013 0.000 1.012 268 T HN 0.424 nan 8.240 nan 0.000 0.530 269 P HA 0.228 nan 4.420 nan 0.000 0.263 269 P C -1.025 176.266 177.300 -0.015 0.000 1.345 269 P CA 0.069 63.159 63.100 -0.017 0.000 1.119 269 P CB -0.410 31.277 31.700 -0.021 0.000 1.363 270 L N 3.368 124.582 121.223 -0.014 0.000 2.401 270 L HA 0.303 4.644 4.340 0.001 0.000 0.263 270 L C 0.689 177.559 176.870 -0.001 0.000 1.004 270 L CA -0.503 54.332 54.840 -0.008 0.000 0.881 270 L CB 1.754 43.806 42.059 -0.011 0.000 1.219 270 L HN 0.126 nan 8.230 nan 0.000 0.441 271 Q N 4.483 124.284 119.800 0.001 0.000 2.936 271 Q HA 0.218 4.558 4.340 0.001 0.000 0.383 271 Q C -0.855 175.151 176.000 0.010 0.000 1.167 271 Q CA -0.022 55.785 55.803 0.007 0.000 1.038 271 Q CB 0.239 28.982 28.738 0.007 0.000 1.409 271 Q HN 0.632 nan 8.270 nan 0.000 0.448 272 E N 0.026 120.233 120.200 0.011 0.000 3.311 272 E HA 0.136 4.487 4.350 0.001 0.000 0.384 272 E C -0.946 175.662 176.600 0.014 0.000 0.981 272 E CA -0.574 55.834 56.400 0.012 0.000 0.754 272 E CB -0.016 29.690 29.700 0.010 0.000 1.369 272 E HN 0.040 nan 8.360 nan 0.000 0.448 273 Q N 0.179 119.990 119.800 0.018 0.000 2.463 273 Q HA -0.174 4.166 4.340 0.001 0.000 0.299 273 Q C -0.505 175.509 176.000 0.023 0.000 1.353 273 Q CA 1.549 57.364 55.803 0.021 0.000 0.828 273 Q CB -2.047 26.701 28.738 0.017 0.000 1.157 273 Q HN 0.631 nan 8.270 nan 0.000 0.436 274 S N -0.546 115.169 115.700 0.026 0.000 2.552 274 S HA 0.391 4.862 4.470 0.001 0.000 0.183 274 S C -1.244 173.377 174.600 0.034 0.000 0.841 274 S CA -0.145 58.072 58.200 0.028 0.000 1.048 274 S CB 0.001 63.208 63.200 0.013 0.000 1.714 274 S HN 0.350 nan 8.310 nan 0.000 0.488 275 K N 1.170 121.596 120.400 0.043 0.000 7.484 275 K HA -0.129 4.192 4.320 0.001 0.000 0.590 275 K C -0.608 176.003 176.600 0.018 0.000 2.588 275 K CA 1.015 57.325 56.287 0.039 0.000 2.018 275 K CB -0.264 32.275 32.500 0.063 0.000 2.133 275 K HN 0.504 nan 8.250 nan 0.000 0.239 276 E N 1.681 121.881 120.200 0.000 0.000 2.222 276 E HA 0.215 4.566 4.350 0.001 0.000 0.272 276 E C 1.104 177.685 176.600 -0.032 0.000 0.982 276 E CA -0.408 55.989 56.400 -0.006 0.000 0.842 276 E CB 1.523 31.224 29.700 0.002 0.000 1.144 276 E HN 0.300 nan 8.360 nan 0.000 0.397 277 V N 2.350 122.260 119.914 -0.006 0.000 2.255 277 V HA -0.450 3.670 4.120 0.001 0.000 0.258 277 V C 2.107 178.165 176.094 -0.060 0.000 1.069 277 V CA 3.030 65.334 62.300 0.006 0.000 1.082 277 V CB -1.084 30.783 31.823 0.074 0.000 0.707 277 V HN 0.951 nan 8.190 nan 0.000 0.466 278 A N 0.041 122.785 122.820 -0.126 0.000 1.912 278 A HA -0.321 3.999 4.320 0.001 0.000 0.217 278 A C 1.932 179.236 177.584 -0.466 0.000 1.309 278 A CA 2.979 54.816 52.037 -0.334 0.000 0.726 278 A CB -1.008 17.718 19.000 -0.456 0.000 0.840 278 A HN 0.554 nan 8.150 nan 0.000 0.473 279 I N -0.142 120.086 120.570 -0.569 0.000 2.285 279 I HA -0.338 3.832 4.170 0.001 0.000 0.253 279 I C 2.495 178.532 176.117 -0.134 0.000 1.104 279 I CA 2.316 63.383 61.300 -0.390 0.000 1.372 279 I CB -0.588 37.300 38.000 -0.187 0.000 1.057 279 I HN 0.326 nan 8.210 nan 0.000 0.431 280 R N 0.012 120.464 120.500 -0.079 0.000 2.153 280 R HA 0.124 4.465 4.340 0.001 0.000 0.218 280 R C 2.232 178.519 176.300 -0.022 0.000 1.072 280 R CA 0.897 56.999 56.100 0.004 0.000 0.990 280 R CB -0.314 29.996 30.300 0.016 0.000 0.889 280 R HN 0.348 nan 8.270 nan 0.000 0.452 281 I N -0.425 120.118 120.570 -0.045 0.000 2.353 281 I HA -0.179 3.992 4.170 0.001 0.000 0.248 281 I C 1.818 177.925 176.117 -0.016 0.000 1.119 281 I CA 0.956 62.236 61.300 -0.033 0.000 1.417 281 I CB -0.126 37.883 38.000 0.015 0.000 1.078 281 I HN 0.071 nan 8.210 nan 0.000 0.421 282 F N 1.930 121.806 119.950 -0.123 0.000 2.128 282 F HA -0.146 4.382 4.527 0.001 0.000 0.295 282 F C 2.448 178.224 175.800 -0.039 0.000 1.100 282 F CA 1.448 59.385 58.000 -0.106 0.000 1.260 282 F CB -0.287 38.595 39.000 -0.197 0.000 1.009 282 F HN -0.026 nan 8.300 nan 0.000 0.476 283 Q N -0.202 119.742 119.800 0.240 0.000 2.561 283 Q HA -0.067 4.274 4.340 0.001 0.000 0.217 283 Q C 1.936 178.014 176.000 0.131 0.000 0.980 283 Q CA 0.669 56.590 55.803 0.196 0.000 0.927 283 Q CB -0.431 28.366 28.738 0.099 0.000 0.980 283 Q HN 0.605 nan 8.270 nan 0.000 0.525 284 G N -0.839 107.988 108.800 0.045 0.000 2.651 284 G HA2 -0.102 3.859 3.960 0.001 0.000 0.207 284 G HA3 -0.102 3.859 3.960 0.001 0.000 0.207 284 G C 1.329 176.209 174.900 -0.033 0.000 1.131 284 G CA 0.028 45.166 45.100 0.063 0.000 0.816 284 G HN 0.351 nan 8.290 nan 0.000 0.534 285 C N 0.490 119.673 119.300 -0.196 0.000 2.413 285 C HA -0.094 4.367 4.460 0.001 0.000 0.278 285 C C 2.845 177.704 174.990 -0.219 0.000 1.224 285 C CA 0.915 59.769 59.018 -0.274 0.000 1.732 285 C CB -0.743 26.681 27.740 -0.528 0.000 2.050 285 C HN 0.373 nan 8.230 nan 0.000 0.463 286 Q N 0.050 119.696 119.800 -0.256 0.000 2.084 286 Q HA -0.264 4.077 4.340 0.001 0.000 0.215 286 Q C 1.944 177.782 176.000 -0.270 0.000 1.020 286 Q CA 2.077 57.773 55.803 -0.179 0.000 0.887 286 Q CB -1.118 27.628 28.738 0.014 0.000 0.975 286 Q HN 0.739 nan 8.270 nan 0.000 0.413 287 F N 1.770 121.505 119.950 -0.359 0.000 2.015 287 F HA -0.270 4.258 4.527 0.001 0.000 0.297 287 F C 2.366 177.994 175.800 -0.287 0.000 1.141 287 F CA 1.906 59.676 58.000 -0.383 0.000 1.192 287 F CB -0.565 38.430 39.000 -0.008 0.000 0.957 287 F HN 0.046 nan 8.300 nan 0.000 0.491 288 R N 0.351 120.984 120.500 0.223 0.000 2.119 288 R HA -0.178 4.162 4.340 0.001 0.000 0.246 288 R C 2.312 178.591 176.300 -0.037 0.000 1.146 288 R CA 1.689 57.816 56.100 0.046 0.000 0.962 288 R CB -1.373 28.878 30.300 -0.082 0.000 0.863 288 R HN 0.360 nan 8.270 nan 0.000 0.442 289 S N 0.683 116.312 115.700 -0.118 0.000 2.345 289 S HA -0.083 4.388 4.470 0.001 0.000 0.220 289 S C 2.223 176.715 174.600 -0.179 0.000 1.031 289 S CA 1.238 59.331 58.200 -0.178 0.000 0.996 289 S CB -0.355 62.702 63.200 -0.237 0.000 0.882 289 S HN 0.062 nan 8.310 nan 0.000 0.445 290 V N 2.127 121.896 119.914 -0.242 0.000 2.428 290 V HA -0.286 3.835 4.120 0.001 0.000 0.255 290 V C 2.407 178.396 176.094 -0.175 0.000 1.080 290 V CA 2.171 64.301 62.300 -0.283 0.000 1.083 290 V CB -0.687 30.795 31.823 -0.568 0.000 0.665 290 V HN 0.532 nan 8.190 nan 0.000 0.461 291 E N 0.189 120.332 120.200 -0.096 0.000 2.004 291 E HA -0.157 4.194 4.350 0.001 0.000 0.192 291 E C 2.296 178.844 176.600 -0.087 0.000 0.987 291 E CA 1.031 57.402 56.400 -0.047 0.000 0.822 291 E CB -0.319 29.412 29.700 0.051 0.000 0.779 291 E HN 0.467 nan 8.360 nan 0.000 0.458 292 A N 0.900 123.668 122.820 -0.086 0.000 2.104 292 A HA -0.211 4.109 4.320 0.001 0.000 0.223 292 A C 2.324 179.848 177.584 -0.100 0.000 1.164 292 A CA 1.660 53.638 52.037 -0.098 0.000 0.659 292 A CB -0.894 18.069 19.000 -0.061 0.000 0.808 292 A HN 0.267 nan 8.150 nan 0.000 0.465 293 V N -0.884 118.966 119.914 -0.107 0.000 2.287 293 V HA -0.307 3.814 4.120 0.001 0.000 0.248 293 V C 2.698 178.741 176.094 -0.085 0.000 1.053 293 V CA 2.357 64.599 62.300 -0.096 0.000 1.027 293 V CB -0.728 31.030 31.823 -0.109 0.000 0.646 293 V HN 0.569 nan 8.190 nan 0.000 0.447 294 Q N -0.133 119.608 119.800 -0.097 0.000 2.119 294 Q HA -0.146 4.195 4.340 0.001 0.000 0.201 294 Q C 2.228 178.146 176.000 -0.136 0.000 0.972 294 Q CA 1.520 57.266 55.803 -0.095 0.000 0.847 294 Q CB -0.325 28.360 28.738 -0.088 0.000 0.903 294 Q HN 0.718 nan 8.270 nan 0.000 0.433 295 E N -0.226 119.853 120.200 -0.202 0.000 2.051 295 E HA -0.173 4.178 4.350 0.001 0.000 0.192 295 E C 1.913 178.301 176.600 -0.354 0.000 0.991 295 E CA 1.201 57.368 56.400 -0.387 0.000 0.799 295 E CB -0.217 29.156 29.700 -0.545 0.000 0.748 295 E HN 0.393 nan 8.360 nan 0.000 0.449 296 I N 1.140 121.629 120.570 -0.135 0.000 2.394 296 I HA -0.200 3.971 4.170 0.001 0.000 0.251 296 I C 2.354 178.495 176.117 0.040 0.000 1.136 296 I CA 0.894 62.249 61.300 0.092 0.000 1.425 296 I CB -0.335 37.734 38.000 0.115 0.000 1.079 296 I HN 0.078 nan 8.210 nan 0.000 0.425 297 T N 0.010 114.540 114.554 -0.038 0.000 2.668 297 T HA -0.205 4.146 4.350 0.001 0.000 0.262 297 T C 1.858 176.526 174.700 -0.053 0.000 1.045 297 T CA 1.410 63.480 62.100 -0.050 0.000 1.152 297 T CB -0.202 68.644 68.868 -0.037 0.000 0.864 297 T HN 0.402 nan 8.240 nan 0.000 0.419 298 E N -0.231 119.936 120.200 -0.054 0.000 2.085 298 E HA -0.209 4.142 4.350 0.001 0.000 0.194 298 E C 2.062 178.663 176.600 0.002 0.000 0.994 298 E CA 1.171 57.549 56.400 -0.037 0.000 0.801 298 E CB -0.224 29.434 29.700 -0.070 0.000 0.743 298 E HN 0.557 nan 8.360 nan 0.000 0.453 299 Y N 1.062 121.277 120.300 -0.142 0.000 2.070 299 Y HA -0.231 4.319 4.550 0.001 0.000 0.280 299 Y C 2.192 178.027 175.900 -0.109 0.000 1.148 299 Y CA 1.796 59.853 58.100 -0.071 0.000 1.125 299 Y CB -1.026 37.470 38.460 0.060 0.000 0.975 299 Y HN 0.108 nan 8.280 nan 0.000 0.492 300 A N 0.263 122.916 122.820 -0.279 0.000 2.009 300 A HA -0.294 4.027 4.320 0.001 0.000 0.222 300 A C 1.906 179.083 177.584 -0.678 0.000 1.175 300 A CA 2.214 53.847 52.037 -0.674 0.000 0.651 300 A CB -0.754 17.816 19.000 -0.717 0.000 0.815 300 A HN 0.429 nan 8.150 nan 0.000 0.459 301 K N 0.265 120.500 120.400 -0.275 0.000 2.630 301 K HA 0.069 4.390 4.320 0.001 0.000 0.204 301 K C 1.157 177.753 176.600 -0.007 0.000 1.024 301 K CA 0.765 57.047 56.287 -0.008 0.000 1.157 301 K CB -0.146 32.392 32.500 0.064 0.000 0.899 301 K HN 0.585 nan 8.250 nan 0.000 0.501 302 S N -1.435 114.173 115.700 -0.153 0.000 2.780 302 S HA 0.293 4.763 4.470 0.001 0.000 0.248 302 S C 0.239 174.717 174.600 -0.203 0.000 1.036 302 S CA -0.657 57.484 58.200 -0.097 0.000 1.061 302 S CB 0.035 63.172 63.200 -0.106 0.000 1.037 302 S HN 0.066 nan 8.310 nan 0.000 0.584 303 I N 2.803 123.252 120.570 -0.202 0.000 2.396 303 I HA 0.386 4.557 4.170 0.001 0.000 0.292 303 I C -2.480 173.683 176.117 0.077 0.000 0.999 303 I CA -2.739 58.472 61.300 -0.148 0.000 1.310 303 I CB 1.155 39.043 38.000 -0.187 0.000 1.404 303 I HN -0.019 nan 8.210 nan 0.000 0.496 304 P HA -0.026 nan 4.420 nan 0.000 0.256 304 P C 0.802 178.175 177.300 0.122 0.000 1.173 304 P CA 0.940 64.128 63.100 0.147 0.000 0.768 304 P CB 0.283 32.067 31.700 0.140 0.000 0.758 305 G N 3.029 111.895 108.800 0.110 0.000 2.245 305 G HA2 -0.407 3.553 3.960 0.001 0.000 0.264 305 G HA3 -0.407 3.553 3.960 0.001 0.000 0.264 305 G C 0.828 175.771 174.900 0.072 0.000 0.985 305 G CA 0.320 45.465 45.100 0.075 0.000 0.625 305 G HN 0.483 nan 8.290 nan 0.000 0.536 306 F N 2.220 122.168 119.950 -0.002 0.000 2.005 306 F HA -0.150 4.378 4.527 0.001 0.000 0.297 306 F C 2.909 178.704 175.800 -0.008 0.000 1.175 306 F CA 4.152 62.144 58.000 -0.014 0.000 1.192 306 F CB -0.964 38.012 39.000 -0.040 0.000 0.953 306 F HN 0.652 nan 8.300 nan 0.000 0.504 307 V N -0.284 119.633 119.914 0.005 0.000 2.592 307 V HA -0.392 3.729 4.120 0.001 0.000 0.262 307 V C 1.559 177.542 176.094 -0.186 0.000 1.108 307 V CA 2.588 64.826 62.300 -0.103 0.000 1.121 307 V CB -1.716 30.159 31.823 0.088 0.000 0.689 307 V HN 0.635 nan 8.190 nan 0.000 0.479 308 N N 0.093 118.704 118.700 -0.148 0.000 2.494 308 N HA 0.217 4.957 4.740 0.001 0.000 0.182 308 N C 0.598 176.015 175.510 -0.155 0.000 1.076 308 N CA 0.058 53.042 53.050 -0.110 0.000 0.908 308 N CB -0.088 38.367 38.487 -0.053 0.000 0.967 308 N HN 0.491 nan 8.380 nan 0.000 0.449 309 L N 0.853 121.911 121.223 -0.276 0.000 2.472 309 L HA 0.048 4.389 4.340 0.001 0.000 0.260 309 L C 0.535 177.277 176.870 -0.214 0.000 1.209 309 L CA -0.400 54.285 54.840 -0.259 0.000 0.817 309 L CB 0.242 42.063 42.059 -0.397 0.000 1.106 309 L HN 0.076 nan 8.230 nan 0.000 0.479 310 D N 0.028 120.342 120.400 -0.143 0.000 2.414 310 D HA 0.072 4.712 4.640 0.001 0.000 0.242 310 D C 0.777 177.006 176.300 -0.118 0.000 1.129 310 D CA -0.249 53.690 54.000 -0.102 0.000 0.885 310 D CB 0.962 41.725 40.800 -0.062 0.000 1.198 310 D HN 0.251 nan 8.370 nan 0.000 0.437 311 L N 2.680 123.851 121.223 -0.087 0.000 2.265 311 L HA -0.060 4.281 4.340 0.001 0.000 0.215 311 L C 1.810 178.654 176.870 -0.044 0.000 1.117 311 L CA 1.228 56.026 54.840 -0.070 0.000 0.782 311 L CB -1.013 41.020 42.059 -0.043 0.000 0.914 311 L HN 0.502 nan 8.230 nan 0.000 0.441 312 N N -0.115 118.563 118.700 -0.036 0.000 2.135 312 N HA -0.146 4.594 4.740 0.001 0.000 0.186 312 N C 1.111 176.615 175.510 -0.010 0.000 1.027 312 N CA 1.197 54.237 53.050 -0.017 0.000 0.849 312 N CB -0.163 38.318 38.487 -0.010 0.000 1.002 312 N HN 0.393 nan 8.380 nan 0.000 0.425 313 D N 1.383 121.771 120.400 -0.021 0.000 2.144 313 D HA -0.105 4.536 4.640 0.001 0.000 0.200 313 D C 1.926 178.235 176.300 0.014 0.000 0.978 313 D CA 0.907 54.906 54.000 -0.000 0.000 0.833 313 D CB -0.212 40.577 40.800 -0.019 0.000 0.961 313 D HN 0.318 nan 8.370 nan 0.000 0.470 314 Q N 0.165 119.938 119.800 -0.044 0.000 2.170 314 Q HA -0.088 4.253 4.340 0.001 0.000 0.203 314 Q C 2.279 178.361 176.000 0.137 0.000 0.976 314 Q CA 0.651 56.472 55.803 0.029 0.000 0.858 314 Q CB 0.141 28.796 28.738 -0.139 0.000 0.907 314 Q HN 0.145 nan 8.270 nan 0.000 0.433 315 V N 0.406 120.347 119.914 0.045 0.000 2.379 315 V HA -0.230 3.891 4.120 0.001 0.000 0.245 315 V C 2.111 178.192 176.094 -0.022 0.000 1.044 315 V CA 2.149 64.458 62.300 0.016 0.000 1.036 315 V CB -0.570 31.247 31.823 -0.010 0.000 0.664 315 V HN 0.485 nan 8.190 nan 0.000 0.453 316 T N 0.456 115.003 114.554 -0.010 0.000 2.668 316 T HA -0.158 4.193 4.350 0.001 0.000 0.262 316 T C 1.918 176.626 174.700 0.014 0.000 1.045 316 T CA 1.607 63.685 62.100 -0.036 0.000 1.152 316 T CB -0.457 68.455 68.868 0.073 0.000 0.864 316 T HN 0.274 nan 8.240 nan 0.000 0.419 317 L N 0.114 121.404 121.223 0.112 0.000 2.021 317 L HA -0.163 4.178 4.340 0.001 0.000 0.215 317 L C 2.452 179.390 176.870 0.113 0.000 1.074 317 L CA 1.116 56.052 54.840 0.161 0.000 0.760 317 L CB -0.708 41.508 42.059 0.262 0.000 0.889 317 L HN 0.175 nan 8.230 nan 0.000 0.433 318 L N -0.536 120.740 121.223 0.087 0.000 2.072 318 L HA -0.150 4.190 4.340 0.001 0.000 0.205 318 L C 2.460 179.319 176.870 -0.017 0.000 1.079 318 L CA 1.535 56.397 54.840 0.036 0.000 0.752 318 L CB -0.818 41.267 42.059 0.043 0.000 0.906 318 L HN 0.167 nan 8.230 nan 0.000 0.436 319 K N -1.580 118.744 120.400 -0.127 0.000 2.218 319 K HA -0.234 4.087 4.320 0.001 0.000 0.205 319 K C 1.627 178.024 176.600 -0.338 0.000 1.046 319 K CA 1.729 57.836 56.287 -0.300 0.000 0.933 319 K CB -0.003 32.163 32.500 -0.557 0.000 0.728 319 K HN 0.246 nan 8.250 nan 0.000 0.454 320 Y N -1.974 118.372 120.300 0.077 0.000 2.594 320 Y HA 0.262 4.813 4.550 0.001 0.000 0.283 320 Y C 2.312 178.260 175.900 0.080 0.000 1.140 320 Y CA 0.405 58.531 58.100 0.043 0.000 1.261 320 Y CB -0.627 37.835 38.460 0.003 0.000 1.358 320 Y HN 0.048 nan 8.280 nan 0.000 0.513 321 G N -0.269 108.659 108.800 0.214 0.000 2.509 321 G HA2 -0.169 3.792 3.960 0.001 0.000 0.218 321 G HA3 -0.169 3.792 3.960 0.001 0.000 0.218 321 G C 1.856 176.833 174.900 0.129 0.000 1.124 321 G CA 1.030 46.212 45.100 0.136 0.000 0.776 321 G HN 0.274 nan 8.290 nan 0.000 0.547 322 V N 0.831 120.834 119.914 0.149 0.000 2.252 322 V HA -0.291 3.830 4.120 0.001 0.000 0.249 322 V C 2.602 178.739 176.094 0.071 0.000 1.056 322 V CA 2.915 65.264 62.300 0.082 0.000 1.022 322 V CB -0.555 31.281 31.823 0.020 0.000 0.641 322 V HN 0.564 nan 8.190 nan 0.000 0.445 323 H N 0.746 119.824 119.070 0.012 0.000 2.251 323 H HA -0.154 4.403 4.556 0.001 0.000 0.294 323 H C 2.269 177.636 175.328 0.066 0.000 1.078 323 H CA 2.242 58.304 56.048 0.023 0.000 1.246 323 H CB -0.652 29.142 29.762 0.052 0.000 1.358 323 H HN 0.579 nan 8.280 nan 0.000 0.488 324 E N 0.392 120.723 120.200 0.218 0.000 2.086 324 E HA -0.221 4.130 4.350 0.001 0.000 0.205 324 E C 2.220 178.853 176.600 0.056 0.000 1.027 324 E CA 1.557 58.022 56.400 0.108 0.000 0.830 324 E CB -0.267 29.463 29.700 0.050 0.000 0.751 324 E HN 0.353 nan 8.360 nan 0.000 0.456 325 I N 1.171 121.753 120.570 0.020 0.000 2.118 325 I HA -0.291 3.879 4.170 0.001 0.000 0.241 325 I C 2.619 178.730 176.117 -0.011 0.000 1.070 325 I CA 1.407 62.696 61.300 -0.019 0.000 1.327 325 I CB -0.995 37.016 38.000 0.019 0.000 1.034 325 I HN 0.163 nan 8.210 nan 0.000 0.405 326 I N -0.229 120.330 120.570 -0.019 0.000 2.076 326 I HA -0.374 3.797 4.170 0.001 0.000 0.237 326 I C 2.635 178.685 176.117 -0.112 0.000 1.059 326 I CA 1.792 63.034 61.300 -0.096 0.000 1.317 326 I CB -0.611 37.270 38.000 -0.198 0.000 1.037 326 I HN 0.082 nan 8.210 nan 0.000 0.398 327 Y N 1.111 121.360 120.300 -0.085 0.000 2.298 327 Y HA -0.269 4.282 4.550 0.001 0.000 0.287 327 Y C 2.764 178.608 175.900 -0.093 0.000 1.164 327 Y CA 1.815 59.842 58.100 -0.122 0.000 1.229 327 Y CB -0.842 37.494 38.460 -0.206 0.000 0.977 327 Y HN 0.232 nan 8.280 nan 0.000 0.538 328 T N -0.508 114.088 114.554 0.069 0.000 2.770 328 T HA -0.157 4.194 4.350 0.001 0.000 0.263 328 T C 1.934 176.553 174.700 -0.135 0.000 1.039 328 T CA 1.528 63.612 62.100 -0.027 0.000 1.142 328 T CB -0.210 68.679 68.868 0.034 0.000 0.868 328 T HN 0.289 nan 8.240 nan 0.000 0.435 329 M N 0.715 120.270 119.600 -0.075 0.000 2.254 329 M HA 0.142 4.623 4.480 0.001 0.000 0.265 329 M C 2.373 178.633 176.300 -0.068 0.000 1.066 329 M CA 0.954 56.212 55.300 -0.070 0.000 1.123 329 M CB -0.715 31.849 32.600 -0.060 0.000 1.388 329 M HN 0.166 nan 8.290 nan 0.000 0.425 330 L N 0.977 122.149 121.223 -0.084 0.000 2.129 330 L HA -0.216 4.125 4.340 0.001 0.000 0.212 330 L C 2.611 179.442 176.870 -0.065 0.000 1.087 330 L CA 1.510 56.291 54.840 -0.099 0.000 0.757 330 L CB -0.329 41.637 42.059 -0.156 0.000 0.896 330 L HN 0.283 nan 8.230 nan 0.000 0.434 331 A N -1.088 121.704 122.820 -0.047 0.000 1.972 331 A HA -0.186 4.135 4.320 0.001 0.000 0.219 331 A C 2.250 179.823 177.584 -0.018 0.000 1.169 331 A CA 1.833 53.847 52.037 -0.040 0.000 0.635 331 A CB -0.644 18.281 19.000 -0.124 0.000 0.810 331 A HN 0.534 nan 8.150 nan 0.000 0.446 332 S N -0.506 115.183 115.700 -0.019 0.000 2.547 332 S HA 0.059 4.530 4.470 0.001 0.000 0.235 332 S C 1.158 175.783 174.600 0.041 0.000 0.980 332 S CA 0.935 59.149 58.200 0.024 0.000 0.941 332 S CB -0.262 62.956 63.200 0.030 0.000 0.763 332 S HN 0.550 nan 8.310 nan 0.000 0.532 333 L N -0.400 120.841 121.223 0.030 0.000 2.766 333 L HA 0.365 4.706 4.340 0.001 0.000 0.242 333 L C 0.373 177.301 176.870 0.096 0.000 1.136 333 L CA 0.007 54.884 54.840 0.061 0.000 0.933 333 L CB -0.021 42.055 42.059 0.028 0.000 1.241 333 L HN 0.228 nan 8.230 nan 0.000 0.522 334 M N 0.994 120.632 119.600 0.064 0.000 2.528 334 M HA 0.385 4.866 4.480 0.001 0.000 0.318 334 M C -0.571 175.838 176.300 0.181 0.000 1.195 334 M CA -0.331 55.026 55.300 0.096 0.000 1.000 334 M CB 1.816 34.391 32.600 -0.042 0.000 1.615 334 M HN 0.101 nan 8.290 nan 0.000 0.469 335 N N 0.104 118.980 118.700 0.292 0.000 2.934 335 N HA 0.307 5.048 4.740 0.001 0.000 0.253 335 N C -0.511 175.202 175.510 0.339 0.000 1.466 335 N CA -0.740 52.468 53.050 0.263 0.000 0.858 335 N CB 1.213 39.840 38.487 0.233 0.000 1.459 335 N HN 0.495 nan 8.380 nan 0.000 0.532 336 K N -0.341 120.192 120.400 0.222 0.000 2.103 336 K HA -0.138 4.183 4.320 0.001 0.000 0.207 336 K C 0.165 176.815 176.600 0.084 0.000 1.048 336 K CA 2.178 58.562 56.287 0.161 0.000 0.930 336 K CB -0.167 32.382 32.500 0.083 0.000 0.716 336 K HN 0.502 nan 8.250 nan 0.000 0.444 337 D N -0.827 119.670 120.400 0.162 0.000 2.249 337 D HA 0.016 4.657 4.640 0.001 0.000 0.205 337 D C 1.102 177.532 176.300 0.217 0.000 0.962 337 D CA 1.032 55.126 54.000 0.158 0.000 0.860 337 D CB 0.424 41.355 40.800 0.219 0.000 0.955 337 D HN 0.358 nan 8.370 nan 0.000 0.505 338 G N -1.399 107.661 108.800 0.434 0.000 2.704 338 G HA2 0.447 4.408 3.960 0.001 0.000 0.118 338 G HA3 0.447 4.408 3.960 0.001 0.000 0.118 338 G C -1.563 173.449 174.900 0.186 0.000 1.197 338 G CA 0.171 45.342 45.100 0.119 0.000 1.152 338 G HN 0.232 nan 8.290 nan 0.000 0.571 339 V N -0.008 119.628 119.914 -0.463 0.000 2.946 339 V HA 0.357 4.477 4.120 0.001 0.000 0.258 339 V C -1.078 174.995 176.094 -0.034 0.000 1.726 339 V CA -0.803 61.469 62.300 -0.047 0.000 0.940 339 V CB 1.390 33.147 31.823 -0.110 0.000 1.309 339 V HN 0.831 nan 8.190 nan 0.000 0.458 340 L N 4.882 126.217 121.223 0.186 0.000 2.483 340 L HA 0.385 4.726 4.340 0.001 0.000 0.275 340 L C -0.368 176.537 176.870 0.059 0.000 1.220 340 L CA 0.459 55.409 54.840 0.184 0.000 0.833 340 L CB 0.784 42.928 42.059 0.141 0.000 1.102 340 L HN 0.561 nan 8.230 nan 0.000 0.490 341 I N 0.484 121.092 120.570 0.063 0.000 2.913 341 I HA 0.183 4.354 4.170 0.001 0.000 0.302 341 I C -0.196 175.934 176.117 0.022 0.000 1.246 341 I CA -0.203 61.107 61.300 0.016 0.000 1.010 341 I CB 2.036 40.037 38.000 0.002 0.000 1.259 341 I HN 0.565 nan 8.210 nan 0.000 0.434 342 S N 3.870 119.565 115.700 -0.008 0.000 3.312 342 S HA -0.183 4.288 4.470 0.001 0.000 0.423 342 S C 0.678 175.280 174.600 0.005 0.000 0.840 342 S CA 1.336 59.531 58.200 -0.008 0.000 1.357 342 S CB -0.973 62.235 63.200 0.012 0.000 0.969 342 S HN 0.994 nan 8.310 nan 0.000 0.641 343 E N 1.546 121.740 120.200 -0.010 0.000 2.660 343 E HA -0.224 4.127 4.350 0.001 0.000 0.260 343 E C 0.917 177.530 176.600 0.022 0.000 1.122 343 E CA 1.879 58.279 56.400 -0.001 0.000 0.755 343 E CB -1.570 28.129 29.700 -0.002 0.000 1.345 343 E HN 2.255 nan 8.360 nan 0.000 0.421 344 G N -0.357 108.464 108.800 0.034 0.000 2.233 344 G HA2 -0.390 3.571 3.960 0.001 0.000 0.270 344 G HA3 -0.390 3.571 3.960 0.001 0.000 0.270 344 G C 0.571 175.519 174.900 0.079 0.000 1.011 344 G CA 0.610 45.750 45.100 0.067 0.000 0.762 344 G HN 0.384 nan 8.290 nan 0.000 0.511 345 Q N -0.348 119.493 119.800 0.069 0.000 2.415 345 Q HA 0.325 4.665 4.340 0.001 0.000 0.206 345 Q C 1.367 177.441 176.000 0.123 0.000 0.946 345 Q CA 1.065 56.916 55.803 0.079 0.000 0.951 345 Q CB 0.374 29.148 28.738 0.059 0.000 1.026 345 Q HN 0.931 nan 8.270 nan 0.000 0.510 346 G N -0.541 108.342 108.800 0.139 0.000 2.782 346 G HA2 0.563 4.524 3.960 0.001 0.000 0.304 346 G HA3 0.563 4.524 3.960 0.001 0.000 0.304 346 G C -1.958 173.080 174.900 0.231 0.000 1.315 346 G CA -0.631 44.578 45.100 0.181 0.000 0.791 346 G HN 0.056 nan 8.290 nan 0.000 0.519 347 F N 0.312 120.257 119.950 -0.009 0.000 2.839 347 F HA 0.648 5.176 4.527 0.001 0.000 0.344 347 F C -0.601 175.201 175.800 0.004 0.000 1.242 347 F CA -0.807 57.195 58.000 0.003 0.000 1.091 347 F CB 1.888 40.885 39.000 -0.005 0.000 1.374 347 F HN 0.479 nan 8.300 nan 0.000 0.553 348 M N 5.184 124.514 119.600 -0.451 0.000 2.216 348 M HA 0.388 4.869 4.480 0.001 0.000 0.356 348 M C -0.007 176.002 176.300 -0.485 0.000 1.205 348 M CA -0.114 55.026 55.300 -0.267 0.000 1.122 348 M CB 1.188 33.768 32.600 -0.034 0.000 1.571 348 M HN 0.719 nan 8.290 nan 0.000 0.464 349 T N 1.116 115.601 114.554 -0.115 0.000 2.882 349 T HA 0.328 4.679 4.350 0.001 0.000 0.287 349 T C 0.899 175.621 174.700 0.036 0.000 0.992 349 T CA -0.821 61.251 62.100 -0.047 0.000 1.076 349 T CB 1.292 70.245 68.868 0.141 0.000 0.961 349 T HN 0.875 nan 8.240 nan 0.000 0.490 350 R N 0.656 121.081 120.500 -0.124 0.000 2.159 350 R HA -0.138 4.203 4.340 0.001 0.000 0.237 350 R C 2.013 178.186 176.300 -0.211 0.000 1.131 350 R CA 1.223 57.047 56.100 -0.459 0.000 0.982 350 R CB -0.084 29.570 30.300 -1.076 0.000 0.868 350 R HN 0.779 nan 8.270 nan 0.000 0.453 351 E N 0.398 120.555 120.200 -0.071 0.000 2.005 351 E HA -0.177 4.174 4.350 0.001 0.000 0.191 351 E C 1.574 178.203 176.600 0.047 0.000 0.987 351 E CA 1.134 57.532 56.400 -0.003 0.000 0.814 351 E CB -0.649 29.085 29.700 0.056 0.000 0.772 351 E HN 0.221 nan 8.360 nan 0.000 0.453 352 F N 1.990 121.945 119.950 0.009 0.000 2.041 352 F HA -0.314 4.214 4.527 0.001 0.000 0.296 352 F C 2.344 178.159 175.800 0.024 0.000 1.147 352 F CA 2.234 60.243 58.000 0.015 0.000 1.214 352 F CB -1.099 37.901 39.000 -0.001 0.000 0.947 352 F HN 0.078 nan 8.300 nan 0.000 0.511 353 L N 0.257 121.202 121.223 -0.465 0.000 2.113 353 L HA -0.377 3.963 4.340 0.001 0.000 0.221 353 L C 2.645 179.355 176.870 -0.266 0.000 1.084 353 L CA 2.286 56.856 54.840 -0.450 0.000 0.787 353 L CB -0.959 41.108 42.059 0.015 0.000 0.893 353 L HN 0.314 nan 8.230 nan 0.000 0.440 354 K N 0.232 120.547 120.400 -0.141 0.000 2.211 354 K HA -0.129 4.192 4.320 0.001 0.000 0.204 354 K C 0.816 177.364 176.600 -0.086 0.000 1.047 354 K CA 1.172 57.416 56.287 -0.071 0.000 0.935 354 K CB -0.013 32.452 32.500 -0.058 0.000 0.728 354 K HN 0.408 nan 8.250 nan 0.000 0.452 355 S N 1.188 116.789 115.700 -0.165 0.000 2.835 355 S HA 0.426 4.897 4.470 0.001 0.000 0.286 355 S C -0.301 174.191 174.600 -0.182 0.000 1.194 355 S CA -0.796 57.329 58.200 -0.124 0.000 1.031 355 S CB 0.009 63.169 63.200 -0.067 0.000 1.216 355 S HN 0.129 nan 8.310 nan 0.000 0.502 356 L N 0.503 121.679 121.223 -0.079 0.000 2.720 356 L HA 0.540 4.880 4.340 0.001 0.000 0.261 356 L C 0.181 177.107 176.870 0.092 0.000 1.046 356 L CA -1.285 53.545 54.840 -0.018 0.000 0.886 356 L CB 1.724 43.772 42.059 -0.019 0.000 1.493 356 L HN 0.469 nan 8.230 nan 0.000 0.407 357 R N 0.451 121.067 120.500 0.194 0.000 2.740 357 R HA -0.102 4.238 4.340 0.001 0.000 0.263 357 R C 0.738 177.123 176.300 0.141 0.000 0.997 357 R CA 0.062 56.307 56.100 0.242 0.000 1.108 357 R CB 0.533 31.102 30.300 0.449 0.000 0.969 357 R HN 0.425 nan 8.270 nan 0.000 0.431 358 K N 3.049 123.454 120.400 0.009 0.000 2.077 358 K HA -0.172 4.149 4.320 0.001 0.000 0.213 358 K C -0.902 175.557 176.600 -0.234 0.000 1.051 358 K CA 2.254 58.488 56.287 -0.089 0.000 0.929 358 K CB -0.987 31.465 32.500 -0.081 0.000 0.715 358 K HN 0.589 nan 8.250 nan 0.000 0.451 359 P HA -0.036 nan 4.420 nan 0.000 0.220 359 P C 0.816 177.687 177.300 -0.715 0.000 1.152 359 P CA 1.008 63.651 63.100 -0.763 0.000 0.812 359 P CB 0.082 31.053 31.700 -1.215 0.000 0.792 360 F N -0.769 119.160 119.950 -0.036 0.000 2.387 360 F HA 0.252 4.780 4.527 0.001 0.000 0.294 360 F C 2.466 178.323 175.800 0.094 0.000 1.093 360 F CA 0.537 58.541 58.000 0.006 0.000 1.420 360 F CB -1.820 37.163 39.000 -0.027 0.000 1.086 360 F HN -0.129 nan 8.300 nan 0.000 0.531 361 G N 1.515 110.410 108.800 0.158 0.000 2.812 361 G HA2 -0.330 3.631 3.960 0.001 0.000 0.218 361 G HA3 -0.330 3.631 3.960 0.001 0.000 0.218 361 G C 0.897 175.879 174.900 0.136 0.000 1.287 361 G CA 1.357 46.523 45.100 0.109 0.000 0.796 361 G HN 0.459 nan 8.290 nan 0.000 0.649 362 D N 0.419 120.882 120.400 0.105 0.000 2.841 362 D HA 0.059 4.700 4.640 0.001 0.000 0.244 362 D C 1.175 177.590 176.300 0.191 0.000 1.228 362 D CA -0.306 53.764 54.000 0.116 0.000 0.872 362 D CB -0.064 40.775 40.800 0.064 0.000 1.082 362 D HN 0.264 nan 8.370 nan 0.000 0.457 363 F N 1.201 121.216 119.950 0.108 0.000 2.220 363 F HA 0.048 4.576 4.527 0.001 0.000 0.290 363 F C 1.943 177.854 175.800 0.186 0.000 1.080 363 F CA 0.805 58.894 58.000 0.148 0.000 1.318 363 F CB 0.083 39.210 39.000 0.212 0.000 1.063 363 F HN -0.147 nan 8.300 nan 0.000 0.498 364 M N -0.157 119.439 119.600 -0.007 0.000 2.435 364 M HA -0.011 4.470 4.480 0.001 0.000 0.265 364 M C 1.925 178.360 176.300 0.224 0.000 1.104 364 M CA 0.674 55.940 55.300 -0.057 0.000 1.140 364 M CB -1.111 31.582 32.600 0.156 0.000 1.372 364 M HN 0.118 nan 8.290 nan 0.000 0.456 365 E N 0.996 121.345 120.200 0.248 0.000 2.136 365 E HA -0.206 4.144 4.350 0.001 0.000 0.208 365 E C -0.695 176.020 176.600 0.191 0.000 1.035 365 E CA 1.941 58.470 56.400 0.214 0.000 0.838 365 E CB -1.353 28.407 29.700 0.099 0.000 0.748 365 E HN 0.368 nan 8.360 nan 0.000 0.459 366 P HA -0.044 nan 4.420 nan 0.000 0.231 366 P C 0.927 178.266 177.300 0.065 0.000 1.168 366 P CA 0.945 64.088 63.100 0.072 0.000 0.779 366 P CB 0.176 31.891 31.700 0.025 0.000 0.844 367 K N -0.763 119.649 120.400 0.020 0.000 2.137 367 K HA 0.031 4.352 4.320 0.001 0.000 0.202 367 K C 2.031 178.692 176.600 0.101 0.000 1.052 367 K CA 0.709 56.991 56.287 -0.008 0.000 0.961 367 K CB -1.103 31.330 32.500 -0.112 0.000 0.741 367 K HN 0.122 nan 8.250 nan 0.000 0.452 368 F N 2.776 122.767 119.950 0.069 0.000 2.126 368 F HA -0.177 4.351 4.527 0.001 0.000 0.299 368 F C 2.254 178.117 175.800 0.105 0.000 1.096 368 F CA 1.533 59.582 58.000 0.082 0.000 1.255 368 F CB -0.262 38.766 39.000 0.047 0.000 0.997 368 F HN 0.154 nan 8.300 nan 0.000 0.479 369 E N -0.820 119.556 120.200 0.293 0.000 2.097 369 E HA -0.282 4.069 4.350 0.001 0.000 0.196 369 E C 2.077 178.800 176.600 0.206 0.000 1.000 369 E CA 1.542 58.065 56.400 0.204 0.000 0.804 369 E CB -0.527 29.267 29.700 0.156 0.000 0.740 369 E HN 0.397 nan 8.360 nan 0.000 0.454 370 F N 1.696 121.694 119.950 0.081 0.000 2.046 370 F HA -0.249 4.279 4.527 0.001 0.000 0.297 370 F C 2.339 178.221 175.800 0.137 0.000 1.123 370 F CA 1.633 59.688 58.000 0.091 0.000 1.199 370 F CB -0.698 38.334 39.000 0.053 0.000 0.972 370 F HN -0.034 nan 8.300 nan 0.000 0.474 371 A N 0.129 123.017 122.820 0.113 0.000 1.927 371 A HA -0.218 4.103 4.320 0.001 0.000 0.220 371 A C 2.352 179.946 177.584 0.017 0.000 1.185 371 A CA 2.404 54.456 52.037 0.024 0.000 0.639 371 A CB -1.561 17.489 19.000 0.083 0.000 0.820 371 A HN 0.338 nan 8.150 nan 0.000 0.451 372 V N 0.099 120.053 119.914 0.067 0.000 2.218 372 V HA -0.398 3.722 4.120 0.001 0.000 0.251 372 V C 2.521 178.608 176.094 -0.013 0.000 1.057 372 V CA 2.755 65.087 62.300 0.052 0.000 1.022 372 V CB -0.815 31.051 31.823 0.071 0.000 0.645 372 V HN 0.637 nan 8.190 nan 0.000 0.451 373 K N -1.160 119.209 120.400 -0.052 0.000 2.057 373 K HA -0.159 4.162 4.320 0.001 0.000 0.207 373 K C 2.085 178.560 176.600 -0.209 0.000 1.049 373 K CA 1.788 58.007 56.287 -0.113 0.000 0.931 373 K CB -0.362 32.084 32.500 -0.090 0.000 0.714 373 K HN 0.393 nan 8.250 nan 0.000 0.440 374 F N 2.744 122.403 119.950 -0.484 0.000 2.060 374 F HA -0.139 4.388 4.527 0.001 0.000 0.295 374 F C 1.841 177.469 175.800 -0.287 0.000 1.120 374 F CA 1.406 59.088 58.000 -0.531 0.000 1.205 374 F CB -0.307 38.138 39.000 -0.925 0.000 0.986 374 F HN -0.005 nan 8.300 nan 0.000 0.470 375 N N 0.677 119.461 118.700 0.140 0.000 2.443 375 N HA -0.121 4.619 4.740 0.001 0.000 0.184 375 N C 1.782 177.298 175.510 0.010 0.000 1.037 375 N CA 0.984 54.105 53.050 0.118 0.000 0.896 375 N CB -0.543 37.999 38.487 0.092 0.000 0.959 375 N HN 0.397 nan 8.380 nan 0.000 0.442 376 A N 0.500 123.291 122.820 -0.049 0.000 2.125 376 A HA -0.052 4.269 4.320 0.001 0.000 0.219 376 A C 2.083 179.607 177.584 -0.101 0.000 1.156 376 A CA 0.690 52.688 52.037 -0.065 0.000 0.671 376 A CB -0.448 18.504 19.000 -0.080 0.000 0.794 376 A HN 0.271 nan 8.150 nan 0.000 0.459 377 L N -1.170 119.953 121.223 -0.167 0.000 2.492 377 L HA 0.033 4.374 4.340 0.001 0.000 0.223 377 L C 0.204 176.996 176.870 -0.131 0.000 1.132 377 L CA 0.168 54.878 54.840 -0.218 0.000 0.850 377 L CB -0.626 41.188 42.059 -0.408 0.000 0.966 377 L HN 0.388 nan 8.230 nan 0.000 0.454 378 E N 1.268 121.442 120.200 -0.043 0.000 2.222 378 E HA -0.215 4.135 4.350 0.001 0.000 0.189 378 E C -0.538 176.099 176.600 0.061 0.000 1.415 378 E CA 0.009 56.426 56.400 0.029 0.000 0.689 378 E CB -0.829 28.898 29.700 0.045 0.000 1.107 378 E HN 0.115 nan 8.360 nan 0.000 0.350 379 L N 1.606 122.851 121.223 0.038 0.000 2.350 379 L HA 0.249 4.590 4.340 0.001 0.000 0.275 379 L C 0.614 177.556 176.870 0.121 0.000 1.099 379 L CA 0.103 54.973 54.840 0.049 0.000 0.808 379 L CB 1.130 43.209 42.059 0.032 0.000 1.149 379 L HN 0.253 nan 8.230 nan 0.000 0.442 380 D N 0.104 120.589 120.400 0.141 0.000 2.326 380 D HA 0.188 4.829 4.640 0.001 0.000 0.248 380 D C 0.466 176.818 176.300 0.086 0.000 1.001 380 D CA -0.447 53.620 54.000 0.112 0.000 0.961 380 D CB 0.838 41.691 40.800 0.088 0.000 1.183 380 D HN 0.442 nan 8.370 nan 0.000 0.502 381 D N 0.100 120.562 120.400 0.102 0.000 2.133 381 D HA -0.240 4.401 4.640 0.001 0.000 0.192 381 D C 1.943 178.206 176.300 -0.061 0.000 1.001 381 D CA 2.310 56.327 54.000 0.028 0.000 0.844 381 D CB -0.504 40.448 40.800 0.253 0.000 0.944 381 D HN 0.570 nan 8.370 nan 0.000 0.447 382 S N 0.571 116.345 115.700 0.124 0.000 2.440 382 S HA -0.162 4.308 4.470 0.001 0.000 0.238 382 S C 1.328 175.939 174.600 0.019 0.000 1.010 382 S CA 1.100 59.361 58.200 0.101 0.000 0.972 382 S CB -0.035 63.090 63.200 -0.125 0.000 0.774 382 S HN 0.108 nan 8.310 nan 0.000 0.501 383 D N 1.956 122.369 120.400 0.023 0.000 2.149 383 D HA 0.114 4.755 4.640 0.001 0.000 0.206 383 D C 1.835 178.170 176.300 0.058 0.000 0.967 383 D CA 0.701 54.733 54.000 0.053 0.000 0.848 383 D CB -0.530 40.314 40.800 0.072 0.000 0.998 383 D HN 0.358 nan 8.370 nan 0.000 0.474 384 L N 1.362 122.587 121.223 0.002 0.000 2.131 384 L HA -0.042 4.298 4.340 0.001 0.000 0.210 384 L C 2.443 179.245 176.870 -0.114 0.000 1.092 384 L CA 1.086 55.956 54.840 0.050 0.000 0.759 384 L CB -0.861 41.188 42.059 -0.017 0.000 0.903 384 L HN -0.060 nan 8.230 nan 0.000 0.435 385 A N -0.066 122.527 122.820 -0.378 0.000 1.986 385 A HA -0.199 4.122 4.320 0.001 0.000 0.220 385 A C 2.286 179.892 177.584 0.036 0.000 1.171 385 A CA 2.159 53.981 52.037 -0.358 0.000 0.640 385 A CB -0.677 18.151 19.000 -0.287 0.000 0.811 385 A HN 0.472 nan 8.150 nan 0.000 0.451 386 I N -3.048 117.575 120.570 0.088 0.000 2.927 386 I HA 0.026 4.196 4.170 0.001 0.000 0.268 386 I C 2.161 178.401 176.117 0.204 0.000 1.153 386 I CA 0.417 61.806 61.300 0.147 0.000 1.459 386 I CB -0.305 37.779 38.000 0.140 0.000 1.149 386 I HN 0.330 nan 8.210 nan 0.000 0.443 387 F N 2.700 122.698 119.950 0.079 0.000 2.161 387 F HA -0.188 4.339 4.527 0.001 0.000 0.300 387 F C 2.122 177.991 175.800 0.114 0.000 1.089 387 F CA 1.552 59.619 58.000 0.112 0.000 1.282 387 F CB -0.379 38.702 39.000 0.134 0.000 1.010 387 F HN -0.068 nan 8.300 nan 0.000 0.485 388 I N -0.085 120.462 120.570 -0.038 0.000 2.546 388 I HA -0.187 3.984 4.170 0.001 0.000 0.255 388 I C 2.534 178.657 176.117 0.009 0.000 1.163 388 I CA 0.925 62.157 61.300 -0.113 0.000 1.457 388 I CB -0.819 37.175 38.000 -0.010 0.000 1.092 388 I HN 0.215 nan 8.210 nan 0.000 0.434 389 A N 0.406 123.275 122.820 0.083 0.000 1.970 389 A HA -0.063 4.257 4.320 0.001 0.000 0.216 389 A C 2.375 179.968 177.584 0.015 0.000 1.170 389 A CA 0.994 53.056 52.037 0.042 0.000 0.645 389 A CB -0.597 18.426 19.000 0.038 0.000 0.816 389 A HN 0.214 nan 8.150 nan 0.000 0.447 390 V N 0.473 120.406 119.914 0.032 0.000 2.427 390 V HA -0.230 3.891 4.120 0.001 0.000 0.248 390 V C 2.374 178.465 176.094 -0.004 0.000 1.051 390 V CA 1.715 64.045 62.300 0.051 0.000 1.048 390 V CB -0.650 31.251 31.823 0.130 0.000 0.666 390 V HN 0.562 nan 8.190 nan 0.000 0.456 391 I N -0.135 120.371 120.570 -0.106 0.000 2.208 391 I HA -0.279 3.892 4.170 0.001 0.000 0.245 391 I C 2.293 178.401 176.117 -0.015 0.000 1.097 391 I CA 1.881 63.117 61.300 -0.106 0.000 1.363 391 I CB -0.376 37.488 38.000 -0.227 0.000 1.051 391 I HN 0.273 nan 8.210 nan 0.000 0.413 392 I N 0.477 121.041 120.570 -0.010 0.000 2.142 392 I HA -0.246 3.924 4.170 0.001 0.000 0.240 392 I C 1.241 177.402 176.117 0.074 0.000 1.078 392 I CA 1.088 62.398 61.300 0.017 0.000 1.343 392 I CB -0.247 37.715 38.000 -0.063 0.000 1.046 392 I HN 0.153 nan 8.210 nan 0.000 0.405 393 L N 1.089 122.358 121.223 0.077 0.000 2.998 393 L HA 0.159 4.499 4.340 0.001 0.000 0.234 393 L C 1.736 178.657 176.870 0.086 0.000 1.350 393 L CA 0.517 55.423 54.840 0.110 0.000 1.202 393 L CB -0.842 41.287 42.059 0.118 0.000 1.583 393 L HN 0.123 nan 8.230 nan 0.000 0.456 394 S N 1.013 116.760 115.700 0.078 0.000 2.419 394 S HA -0.083 4.388 4.470 0.001 0.000 0.233 394 S C 1.863 176.500 174.600 0.062 0.000 1.016 394 S CA 1.145 59.384 58.200 0.064 0.000 0.974 394 S CB 0.027 63.261 63.200 0.056 0.000 0.786 394 S HN 0.813 nan 8.310 nan 0.000 0.492 395 G N 1.532 110.376 108.800 0.073 0.000 2.196 395 G HA2 -0.374 3.587 3.960 0.001 0.000 0.268 395 G HA3 -0.374 3.587 3.960 0.001 0.000 0.268 395 G C 0.427 175.354 174.900 0.046 0.000 0.975 395 G CA 1.095 46.232 45.100 0.062 0.000 0.648 395 G HN 0.749 nan 8.290 nan 0.000 0.538 396 D N -0.672 119.749 120.400 0.036 0.000 2.389 396 D HA 0.177 4.818 4.640 0.001 0.000 0.206 396 D C 1.291 177.590 176.300 -0.001 0.000 1.055 396 D CA -0.504 53.504 54.000 0.013 0.000 0.856 396 D CB 0.162 40.962 40.800 -0.001 0.000 0.957 396 D HN 0.309 nan 8.370 nan 0.000 0.509 397 R N 1.986 122.500 120.500 0.023 0.000 2.740 397 R HA 0.118 4.459 4.340 0.001 0.000 0.263 397 R C -2.025 174.295 176.300 0.034 0.000 0.997 397 R CA -1.051 55.059 56.100 0.016 0.000 1.108 397 R CB -1.150 29.280 30.300 0.217 0.000 0.969 397 R HN 0.263 nan 8.270 nan 0.000 0.431 398 P HA 0.101 nan 4.420 nan 0.000 0.281 398 P C 0.442 177.815 177.300 0.122 0.000 1.252 398 P CA 0.235 63.360 63.100 0.042 0.000 0.778 398 P CB 0.928 32.622 31.700 -0.010 0.000 0.895 399 G N 2.477 111.323 108.800 0.077 0.000 2.175 399 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 399 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 399 G C 0.078 175.016 174.900 0.064 0.000 0.982 399 G CA -0.301 44.843 45.100 0.073 0.000 0.641 399 G HN 0.475 nan 8.290 nan 0.000 0.527 400 L N 0.407 121.672 121.223 0.069 0.000 2.490 400 L HA 0.368 4.708 4.340 0.001 0.000 0.274 400 L C 1.693 178.584 176.870 0.034 0.000 1.201 400 L CA -0.097 54.776 54.840 0.054 0.000 0.869 400 L CB 0.694 42.788 42.059 0.059 0.000 1.123 400 L HN 0.100 nan 8.230 nan 0.000 0.484 401 L N 2.011 123.246 121.223 0.021 0.000 2.664 401 L HA 0.249 4.590 4.340 0.001 0.000 0.233 401 L C 0.466 177.340 176.870 0.008 0.000 1.113 401 L CA 0.282 55.130 54.840 0.013 0.000 0.896 401 L CB 0.036 42.100 42.059 0.008 0.000 1.163 401 L HN 0.592 nan 8.230 nan 0.000 0.497 402 N N -0.308 118.396 118.700 0.007 0.000 2.685 402 N HA 0.159 4.900 4.740 0.001 0.000 0.252 402 N C 0.194 175.710 175.510 0.010 0.000 1.261 402 N CA 0.065 53.117 53.050 0.004 0.000 0.768 402 N CB 1.735 40.218 38.487 -0.008 0.000 1.304 402 N HN -0.235 nan 8.380 nan 0.000 0.536 403 V N 2.268 122.192 119.914 0.017 0.000 2.951 403 V HA -0.098 4.023 4.120 0.001 0.000 0.255 403 V C 2.312 178.420 176.094 0.024 0.000 1.088 403 V CA 0.987 63.302 62.300 0.024 0.000 1.109 403 V CB -0.179 31.659 31.823 0.025 0.000 0.724 403 V HN 0.462 nan 8.190 nan 0.000 0.471 404 K N 2.142 122.552 120.400 0.018 0.000 1.988 404 K HA -0.177 4.144 4.320 0.001 0.000 0.221 404 K C 0.074 176.687 176.600 0.022 0.000 1.053 404 K CA 2.638 58.935 56.287 0.018 0.000 0.959 404 K CB -1.634 30.873 32.500 0.013 0.000 0.728 404 K HN 0.385 nan 8.250 nan 0.000 0.447 405 P HA -0.173 nan 4.420 nan 0.000 0.215 405 P C 1.510 178.829 177.300 0.032 0.000 1.153 405 P CA 1.795 64.906 63.100 0.018 0.000 0.853 405 P CB -0.161 31.541 31.700 0.002 0.000 0.788 406 I N 0.224 120.814 120.570 0.033 0.000 2.248 406 I HA -0.224 3.947 4.170 0.001 0.000 0.248 406 I C 2.391 178.546 176.117 0.063 0.000 1.107 406 I CA 1.679 63.012 61.300 0.056 0.000 1.373 406 I CB -0.732 37.303 38.000 0.058 0.000 1.055 406 I HN 0.054 nan 8.210 nan 0.000 0.418 407 E N 0.252 120.483 120.200 0.052 0.000 2.250 407 E HA -0.121 4.229 4.350 0.001 0.000 0.192 407 E C 1.523 178.155 176.600 0.054 0.000 0.986 407 E CA 0.366 56.798 56.400 0.054 0.000 0.849 407 E CB 0.027 29.754 29.700 0.045 0.000 0.797 407 E HN 0.466 nan 8.360 nan 0.000 0.482 408 D N 1.283 121.711 120.400 0.047 0.000 2.097 408 D HA -0.142 4.499 4.640 0.001 0.000 0.195 408 D C 2.072 178.405 176.300 0.053 0.000 0.989 408 D CA 0.990 55.017 54.000 0.045 0.000 0.827 408 D CB -0.007 40.814 40.800 0.036 0.000 0.966 408 D HN 0.163 nan 8.370 nan 0.000 0.456 409 I N 0.859 121.465 120.570 0.060 0.000 2.072 409 I HA -0.273 3.898 4.170 0.001 0.000 0.235 409 I C 2.759 178.921 176.117 0.075 0.000 1.058 409 I CA 0.960 62.303 61.300 0.071 0.000 1.320 409 I CB -0.535 37.518 38.000 0.088 0.000 1.047 409 I HN 0.008 nan 8.210 nan 0.000 0.397 410 Q N 0.852 120.700 119.800 0.081 0.000 2.124 410 Q HA -0.325 4.016 4.340 0.001 0.000 0.215 410 Q C 1.859 177.915 176.000 0.094 0.000 1.015 410 Q CA 2.617 58.472 55.803 0.087 0.000 0.890 410 Q CB -0.303 28.486 28.738 0.084 0.000 0.966 410 Q HN 0.512 nan 8.270 nan 0.000 0.412 411 D N -0.222 120.228 120.400 0.084 0.000 2.092 411 D HA -0.185 4.456 4.640 0.001 0.000 0.193 411 D C 1.501 177.849 176.300 0.080 0.000 0.994 411 D CA 1.245 55.296 54.000 0.086 0.000 0.828 411 D CB -0.771 40.071 40.800 0.069 0.000 0.963 411 D HN 0.448 nan 8.370 nan 0.000 0.450 412 N N -0.004 118.736 118.700 0.067 0.000 2.430 412 N HA -0.116 4.625 4.740 0.001 0.000 0.186 412 N C 1.665 177.214 175.510 0.065 0.000 1.032 412 N CA 0.199 53.284 53.050 0.058 0.000 0.893 412 N CB 0.053 38.574 38.487 0.057 0.000 0.957 412 N HN 0.149 nan 8.380 nan 0.000 0.442 413 L N -0.098 121.174 121.223 0.082 0.000 2.298 413 L HA 0.042 4.383 4.340 0.001 0.000 0.209 413 L C 2.004 178.948 176.870 0.124 0.000 1.084 413 L CA 0.169 55.065 54.840 0.094 0.000 0.816 413 L CB -0.095 42.021 42.059 0.096 0.000 0.967 413 L HN 0.178 nan 8.230 nan 0.000 0.460 414 L N -0.567 120.749 121.223 0.156 0.000 2.109 414 L HA -0.163 4.178 4.340 0.001 0.000 0.207 414 L C 2.622 179.536 176.870 0.074 0.000 1.086 414 L CA 1.109 56.104 54.840 0.257 0.000 0.760 414 L CB -0.497 41.759 42.059 0.328 0.000 0.910 414 L HN 0.344 nan 8.230 nan 0.000 0.437 415 Q N 0.227 120.049 119.800 0.036 0.000 2.020 415 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 415 Q C 2.510 178.466 176.000 -0.074 0.000 0.982 415 Q CA 1.637 57.415 55.803 -0.042 0.000 0.838 415 Q CB -0.345 28.392 28.738 -0.001 0.000 0.899 415 Q HN 0.537 nan 8.270 nan 0.000 0.423 416 A N 1.205 124.019 122.820 -0.011 0.000 1.940 416 A HA -0.191 4.130 4.320 0.001 0.000 0.219 416 A C 2.080 179.652 177.584 -0.020 0.000 1.176 416 A CA 1.297 53.333 52.037 -0.001 0.000 0.631 416 A CB -0.640 18.386 19.000 0.043 0.000 0.814 416 A HN 0.336 nan 8.150 nan 0.000 0.446 417 L N 0.025 121.244 121.223 -0.006 0.000 1.961 417 L HA -0.150 4.191 4.340 0.001 0.000 0.210 417 L C 2.088 178.861 176.870 -0.163 0.000 1.072 417 L CA 2.721 57.567 54.840 0.011 0.000 0.749 417 L CB -1.221 40.952 42.059 0.190 0.000 0.889 417 L HN 0.583 nan 8.230 nan 0.000 0.432 418 E N -0.711 119.168 120.200 -0.534 0.000 2.103 418 E HA -0.364 3.987 4.350 0.001 0.000 0.229 418 E C 2.197 178.601 176.600 -0.327 0.000 1.061 418 E CA 2.494 58.409 56.400 -0.809 0.000 0.916 418 E CB -0.625 28.496 29.700 -0.966 0.000 0.806 418 E HN 0.451 nan 8.360 nan 0.000 0.489 419 L N 1.204 122.292 121.223 -0.223 0.000 2.103 419 L HA -0.305 4.035 4.340 0.001 0.000 0.215 419 L C 2.401 179.230 176.870 -0.069 0.000 1.080 419 L CA 2.446 57.217 54.840 -0.115 0.000 0.764 419 L CB -0.834 41.178 42.059 -0.079 0.000 0.890 419 L HN 0.265 nan 8.230 nan 0.000 0.435 420 Q N -0.123 119.643 119.800 -0.056 0.000 1.917 420 Q HA -0.197 4.144 4.340 0.001 0.000 0.205 420 Q C 2.143 178.163 176.000 0.034 0.000 0.988 420 Q CA 2.523 58.322 55.803 -0.006 0.000 0.851 420 Q CB -0.916 27.832 28.738 0.016 0.000 0.916 420 Q HN 0.584 nan 8.270 nan 0.000 0.424 421 L N 0.310 121.555 121.223 0.037 0.000 2.151 421 L HA -0.313 4.028 4.340 0.001 0.000 0.215 421 L C 2.365 179.312 176.870 0.128 0.000 1.084 421 L CA 1.908 56.804 54.840 0.094 0.000 0.764 421 L CB -0.693 41.371 42.059 0.007 0.000 0.891 421 L HN 0.304 nan 8.230 nan 0.000 0.435 422 K N 0.315 120.731 120.400 0.027 0.000 1.975 422 K HA -0.126 4.195 4.320 0.001 0.000 0.217 422 K C 2.000 178.612 176.600 0.020 0.000 1.037 422 K CA 0.972 57.267 56.287 0.013 0.000 0.971 422 K CB -0.467 32.012 32.500 -0.035 0.000 0.749 422 K HN 0.102 nan 8.250 nan 0.000 0.444 423 L N 1.375 122.592 121.223 -0.010 0.000 2.123 423 L HA -0.292 4.049 4.340 0.001 0.000 0.217 423 L C 2.079 178.913 176.870 -0.061 0.000 1.081 423 L CA 1.463 56.284 54.840 -0.031 0.000 0.772 423 L CB -0.674 41.364 42.059 -0.035 0.000 0.890 423 L HN 0.419 nan 8.230 nan 0.000 0.437 424 N N -1.616 117.045 118.700 -0.066 0.000 2.236 424 N HA -0.069 4.672 4.740 0.001 0.000 0.196 424 N C 0.520 175.672 175.510 -0.597 0.000 1.114 424 N CA 0.318 53.215 53.050 -0.254 0.000 0.859 424 N CB 0.360 38.720 38.487 -0.212 0.000 0.982 424 N HN 0.338 nan 8.380 nan 0.000 0.493 425 H N -0.621 118.428 119.070 -0.035 0.000 3.038 425 H HA 0.213 4.769 4.556 0.001 0.000 0.223 425 H C -1.958 173.352 175.328 -0.029 0.000 1.400 425 H CA -0.819 55.209 56.048 -0.032 0.000 1.153 425 H CB 1.073 30.814 29.762 -0.035 0.000 2.234 425 H HN 0.265 nan 8.280 nan 0.000 0.541 426 P HA -0.147 nan 4.420 nan 0.000 0.224 426 P C 0.385 177.693 177.300 0.013 0.000 1.142 426 P CA 1.246 64.351 63.100 0.009 0.000 0.778 426 P CB 0.465 32.154 31.700 -0.017 0.000 0.764 427 E N -0.205 120.008 120.200 0.020 0.000 3.105 427 E HA 0.289 4.640 4.350 0.001 0.000 0.219 427 E C -0.248 176.366 176.600 0.024 0.000 1.064 427 E CA -0.172 56.237 56.400 0.014 0.000 1.342 427 E CB 0.458 30.160 29.700 0.003 0.000 1.295 427 E HN 0.001 nan 8.360 nan 0.000 0.438 428 S N 0.144 115.863 115.700 0.032 0.000 2.441 428 S HA 0.141 4.612 4.470 0.001 0.000 0.187 428 S C -0.875 173.731 174.600 0.009 0.000 0.917 428 S CA -0.382 57.830 58.200 0.019 0.000 1.078 428 S CB 0.530 63.751 63.200 0.035 0.000 1.379 428 S HN 0.060 nan 8.310 nan 0.000 0.399 429 S N 2.025 117.726 115.700 0.001 0.000 2.601 429 S HA 0.521 4.992 4.470 0.001 0.000 0.271 429 S C 0.652 175.248 174.600 -0.006 0.000 1.305 429 S CA 0.496 58.698 58.200 0.004 0.000 1.022 429 S CB 0.878 64.081 63.200 0.005 0.000 0.940 429 S HN 0.908 nan 8.310 nan 0.000 0.525 430 Q N 0.428 120.235 119.800 0.012 0.000 2.342 430 Q HA -0.169 4.172 4.340 0.001 0.000 0.196 430 Q C 0.581 176.569 176.000 -0.019 0.000 0.629 430 Q CA 1.032 56.840 55.803 0.008 0.000 1.365 430 Q CB -2.041 26.686 28.738 -0.018 0.000 1.406 430 Q HN 0.691 nan 8.270 nan 0.000 0.840 431 L N -0.251 120.953 121.223 -0.030 0.000 1.963 431 L HA -0.162 4.179 4.340 0.001 0.000 0.220 431 L C 1.771 178.605 176.870 -0.061 0.000 1.076 431 L CA 2.796 57.577 54.840 -0.098 0.000 0.772 431 L CB -0.809 41.165 42.059 -0.143 0.000 0.892 431 L HN 0.481 nan 8.230 nan 0.000 0.435 432 F N 0.566 120.431 119.950 -0.141 0.000 2.039 432 F HA -0.388 4.140 4.527 0.002 0.000 0.296 432 F C 2.332 178.069 175.800 -0.105 0.000 1.119 432 F CA 2.194 60.126 58.000 -0.112 0.000 1.211 432 F CB -1.220 37.745 39.000 -0.058 0.000 0.956 432 F HN 0.194 nan 8.300 nan 0.000 0.496 433 A N -0.450 122.268 122.820 -0.170 0.000 2.076 433 A HA -0.189 4.131 4.320 0.001 0.000 0.220 433 A C 2.230 179.683 177.584 -0.219 0.000 1.160 433 A CA 1.812 53.689 52.037 -0.266 0.000 0.653 433 A CB -0.649 18.291 19.000 -0.100 0.000 0.801 433 A HN 0.580 nan 8.150 nan 0.000 0.455 434 K N -1.192 119.094 120.400 -0.191 0.000 2.029 434 K HA 0.044 4.365 4.320 0.001 0.000 0.205 434 K C 1.891 178.322 176.600 -0.282 0.000 1.042 434 K CA 0.926 57.091 56.287 -0.204 0.000 0.949 434 K CB -0.438 31.942 32.500 -0.199 0.000 0.740 434 K HN 0.356 nan 8.250 nan 0.000 0.442 435 L N 2.198 123.205 121.223 -0.360 0.000 2.089 435 L HA -0.203 4.137 4.340 0.001 0.000 0.213 435 L C 1.790 178.404 176.870 -0.427 0.000 1.079 435 L CA 1.592 56.113 54.840 -0.531 0.000 0.758 435 L CB -0.506 41.234 42.059 -0.531 0.000 0.891 435 L HN 0.185 nan 8.230 nan 0.000 0.433 436 L N -0.514 120.514 121.223 -0.324 0.000 2.007 436 L HA -0.177 4.164 4.340 0.001 0.000 0.205 436 L C 1.912 178.718 176.870 -0.106 0.000 1.073 436 L CA 1.293 56.008 54.840 -0.208 0.000 0.744 436 L CB -0.590 41.251 42.059 -0.363 0.000 0.898 436 L HN 0.475 nan 8.230 nan 0.000 0.435 437 Q N 0.136 119.854 119.800 -0.136 0.000 2.383 437 Q HA -0.124 4.216 4.340 0.001 0.000 0.210 437 Q C 0.537 176.514 176.000 -0.038 0.000 0.891 437 Q CA 0.454 56.215 55.803 -0.071 0.000 0.985 437 Q CB 0.107 28.797 28.738 -0.080 0.000 1.409 437 Q HN 0.186 nan 8.270 nan 0.000 0.391 438 K N 0.100 120.507 120.400 0.012 0.000 2.548 438 K HA 0.300 4.621 4.320 0.001 0.000 0.209 438 K C 1.329 178.100 176.600 0.285 0.000 1.420 438 K CA 0.217 56.574 56.287 0.116 0.000 0.985 438 K CB 0.451 32.939 32.500 -0.020 0.000 1.249 438 K HN 0.263 nan 8.250 nan 0.000 0.557 439 M N 0.789 120.541 119.600 0.253 0.000 2.539 439 M HA -0.112 4.369 4.480 0.001 0.000 0.261 439 M C 1.607 177.988 176.300 0.135 0.000 1.069 439 M CA 1.731 57.183 55.300 0.254 0.000 1.081 439 M CB -0.186 32.545 32.600 0.218 0.000 1.412 439 M HN 0.241 nan 8.290 nan 0.000 0.482 440 T N -2.422 112.195 114.554 0.105 0.000 3.014 440 T HA -0.076 4.275 4.350 0.001 0.000 0.263 440 T C 1.264 175.993 174.700 0.049 0.000 1.078 440 T CA 1.116 63.248 62.100 0.053 0.000 1.135 440 T CB -0.100 68.790 68.868 0.037 0.000 0.895 440 T HN 0.221 nan 8.240 nan 0.000 0.480 441 D N 1.338 121.808 120.400 0.116 0.000 2.103 441 D HA 0.093 4.733 4.640 0.001 0.000 0.199 441 D C 2.164 178.407 176.300 -0.095 0.000 0.978 441 D CA 0.778 54.846 54.000 0.114 0.000 0.829 441 D CB -0.386 40.649 40.800 0.392 0.000 0.981 441 D HN 0.366 nan 8.370 nan 0.000 0.464 442 L N 0.367 121.531 121.223 -0.099 0.000 1.970 442 L HA -0.164 4.177 4.340 0.001 0.000 0.212 442 L C 2.608 179.354 176.870 -0.208 0.000 1.071 442 L CA 1.209 55.868 54.840 -0.301 0.000 0.751 442 L CB -0.339 41.692 42.059 -0.047 0.000 0.889 442 L HN -0.098 nan 8.230 nan 0.000 0.432 443 R N -0.562 119.891 120.500 -0.079 0.000 2.133 443 R HA -0.209 4.132 4.340 0.001 0.000 0.247 443 R C 2.480 178.722 176.300 -0.096 0.000 1.151 443 R CA 1.378 57.437 56.100 -0.069 0.000 0.971 443 R CB -0.224 30.058 30.300 -0.031 0.000 0.866 443 R HN 0.342 nan 8.270 nan 0.000 0.447 444 Q N -0.018 119.723 119.800 -0.099 0.000 2.050 444 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 444 Q C 2.074 177.986 176.000 -0.147 0.000 0.980 444 Q CA 1.381 57.127 55.803 -0.095 0.000 0.840 444 Q CB -0.104 28.593 28.738 -0.068 0.000 0.898 444 Q HN 0.377 nan 8.270 nan 0.000 0.424 445 I N 0.099 120.506 120.570 -0.273 0.000 2.142 445 I HA -0.231 3.939 4.170 0.001 0.000 0.240 445 I C 2.521 178.455 176.117 -0.305 0.000 1.078 445 I CA 0.889 61.931 61.300 -0.431 0.000 1.343 445 I CB -1.552 35.901 38.000 -0.911 0.000 1.046 445 I HN -0.013 nan 8.210 nan 0.000 0.405 446 V N 1.517 121.281 119.914 -0.250 0.000 2.277 446 V HA -0.351 3.770 4.120 0.001 0.000 0.253 446 V C 2.660 178.756 176.094 0.003 0.000 1.067 446 V CA 2.810 65.066 62.300 -0.073 0.000 1.047 446 V CB -1.299 30.477 31.823 -0.079 0.000 0.649 446 V HN 0.520 nan 8.190 nan 0.000 0.447 447 T N -0.817 113.718 114.554 -0.030 0.000 2.867 447 T HA -0.169 4.182 4.350 0.001 0.000 0.268 447 T C 1.654 176.381 174.700 0.046 0.000 1.057 447 T CA 1.542 63.643 62.100 0.001 0.000 1.136 447 T CB -0.233 68.622 68.868 -0.023 0.000 0.874 447 T HN 0.663 nan 8.240 nan 0.000 0.466 448 E N 0.663 120.885 120.200 0.037 0.000 2.007 448 E HA -0.198 4.152 4.350 0.001 0.000 0.194 448 E C 2.153 178.870 176.600 0.194 0.000 0.999 448 E CA 1.039 57.486 56.400 0.078 0.000 0.811 448 E CB -0.387 29.332 29.700 0.032 0.000 0.762 448 E HN 0.486 nan 8.360 nan 0.000 0.450 449 H N 1.458 120.649 119.070 0.202 0.000 2.255 449 H HA -0.172 4.385 4.556 0.001 0.000 0.290 449 H C 2.157 177.627 175.328 0.237 0.000 1.087 449 H CA 2.396 58.672 56.048 0.381 0.000 1.213 449 H CB -0.419 29.651 29.762 0.514 0.000 1.349 449 H HN 0.162 nan 8.280 nan 0.000 0.487 450 V N -0.089 120.073 119.914 0.414 0.000 3.330 450 V HA -0.076 4.045 4.120 0.001 0.000 0.273 450 V C 1.911 178.078 176.094 0.121 0.000 1.179 450 V CA 1.959 64.416 62.300 0.262 0.000 1.174 450 V CB -0.184 31.744 31.823 0.174 0.000 0.794 450 V HN 0.362 nan 8.190 nan 0.000 0.527 451 Q N -0.308 119.546 119.800 0.090 0.000 2.477 451 Q HA 0.227 4.568 4.340 0.001 0.000 0.252 451 Q C 1.616 177.615 176.000 -0.002 0.000 0.869 451 Q CA 0.642 56.466 55.803 0.035 0.000 0.969 451 Q CB 0.235 28.992 28.738 0.031 0.000 1.144 451 Q HN 0.640 nan 8.270 nan 0.000 0.577 452 L N 1.226 122.452 121.223 0.005 0.000 2.599 452 L HA 0.014 4.355 4.340 0.001 0.000 0.230 452 L C 1.700 178.457 176.870 -0.190 0.000 1.141 452 L CA 0.596 55.397 54.840 -0.066 0.000 0.877 452 L CB -0.230 41.851 42.059 0.036 0.000 1.009 452 L HN 0.172 nan 8.230 nan 0.000 0.447 453 L N -0.912 120.228 121.223 -0.138 0.000 2.541 453 L HA 0.042 4.383 4.340 0.001 0.000 0.187 453 L C 2.452 179.276 176.870 -0.077 0.000 1.098 453 L CA 1.172 55.907 54.840 -0.174 0.000 0.846 453 L CB -0.841 41.155 42.059 -0.105 0.000 1.151 453 L HN 0.399 nan 8.230 nan 0.000 0.492 454 Q N -0.474 119.321 119.800 -0.009 0.000 2.173 454 Q HA -0.213 4.128 4.340 0.001 0.000 0.208 454 Q C 1.749 177.731 176.000 -0.030 0.000 0.989 454 Q CA 2.516 58.320 55.803 0.003 0.000 0.872 454 Q CB -1.166 27.584 28.738 0.020 0.000 0.909 454 Q HN 0.360 nan 8.270 nan 0.000 0.420 455 V N 1.239 121.120 119.914 -0.054 0.000 2.324 455 V HA -0.251 3.870 4.120 0.001 0.000 0.250 455 V C 2.325 178.366 176.094 -0.089 0.000 1.060 455 V CA 1.558 63.814 62.300 -0.074 0.000 1.042 455 V CB -0.418 31.346 31.823 -0.098 0.000 0.650 455 V HN 0.457 nan 8.190 nan 0.000 0.450 456 I N 0.424 120.925 120.570 -0.114 0.000 2.761 456 I HA -0.115 4.056 4.170 0.001 0.000 0.261 456 I C 2.363 178.447 176.117 -0.055 0.000 1.198 456 I CA 1.204 62.443 61.300 -0.101 0.000 1.482 456 I CB -1.400 36.515 38.000 -0.142 0.000 1.100 456 I HN 0.447 nan 8.210 nan 0.000 0.445 457 K N 3.523 123.899 120.400 -0.041 0.000 2.015 457 K HA -0.224 4.097 4.320 0.001 0.000 0.216 457 K C 0.995 177.579 176.600 -0.026 0.000 1.052 457 K CA 1.919 58.194 56.287 -0.020 0.000 0.937 457 K CB -0.829 31.668 32.500 -0.005 0.000 0.719 457 K HN 0.345 nan 8.250 nan 0.000 0.446 458 K N 0.176 120.560 120.400 -0.027 0.000 3.006 458 K HA 0.223 4.544 4.320 0.001 0.000 0.262 458 K C -0.438 176.144 176.600 -0.031 0.000 1.289 458 K CA 0.225 56.495 56.287 -0.027 0.000 1.245 458 K CB 0.310 32.796 32.500 -0.023 0.000 1.614 458 K HN 0.195 nan 8.250 nan 0.000 0.322 459 T N -0.711 113.825 114.554 -0.030 0.000 3.419 459 T HA 0.027 4.378 4.350 0.001 0.000 0.291 459 T C -0.617 174.079 174.700 -0.008 0.000 0.865 459 T CA -0.363 61.724 62.100 -0.023 0.000 0.861 459 T CB 0.253 69.098 68.868 -0.039 0.000 1.229 459 T HN 0.472 nan 8.240 nan 0.000 0.727 460 E N 1.085 121.272 120.200 -0.021 0.000 3.124 460 E HA 0.224 4.575 4.350 0.001 0.000 0.331 460 E C -0.380 176.168 176.600 -0.087 0.000 1.139 460 E CA 0.121 56.502 56.400 -0.032 0.000 0.949 460 E CB 0.420 30.128 29.700 0.013 0.000 1.423 460 E HN 0.125 nan 8.360 nan 0.000 0.388 461 T N -0.050 114.455 114.554 -0.082 0.000 3.026 461 T HA -0.035 4.316 4.350 0.001 0.000 0.245 461 T C 1.206 175.840 174.700 -0.109 0.000 1.004 461 T CA 0.810 62.852 62.100 -0.096 0.000 1.069 461 T CB 0.186 69.021 68.868 -0.054 0.000 1.005 461 T HN 0.342 nan 8.240 nan 0.000 0.472 462 D N 2.557 122.910 120.400 -0.078 0.000 2.190 462 D HA -0.147 4.494 4.640 0.001 0.000 0.200 462 D C 1.259 177.505 176.300 -0.090 0.000 0.992 462 D CA 0.956 54.919 54.000 -0.062 0.000 0.854 462 D CB -0.703 40.075 40.800 -0.035 0.000 0.936 462 D HN 0.362 nan 8.370 nan 0.000 0.462 463 M N 0.891 120.399 119.600 -0.153 0.000 3.224 463 M HA 0.060 4.541 4.480 0.001 0.000 0.188 463 M C 0.380 176.456 176.300 -0.374 0.000 1.319 463 M CA 0.082 55.239 55.300 -0.237 0.000 1.355 463 M CB -0.474 31.941 32.600 -0.307 0.000 1.588 463 M HN -0.154 nan 8.290 nan 0.000 0.426 464 S N 1.175 116.768 115.700 -0.178 0.000 2.981 464 S HA -0.010 4.461 4.470 0.001 0.000 0.235 464 S C 1.087 175.670 174.600 -0.028 0.000 0.983 464 S CA 0.239 58.370 58.200 -0.114 0.000 1.051 464 S CB -0.420 62.744 63.200 -0.060 0.000 0.814 464 S HN 0.459 nan 8.310 nan 0.000 0.518 465 L N 0.671 121.914 121.223 0.032 0.000 2.653 465 L HA 0.296 4.637 4.340 0.001 0.000 0.231 465 L C 1.075 178.104 176.870 0.264 0.000 1.153 465 L CA 0.742 55.668 54.840 0.143 0.000 0.933 465 L CB -0.598 41.556 42.059 0.158 0.000 1.175 465 L HN 0.417 nan 8.230 nan 0.000 0.473 466 H N -1.851 117.206 119.070 -0.021 0.000 2.553 466 H HA 0.123 4.680 4.556 0.001 0.000 0.276 466 H C -0.956 174.331 175.328 -0.068 0.000 0.979 466 H CA -0.396 55.623 56.048 -0.048 0.000 1.268 466 H CB -0.379 29.361 29.762 -0.037 0.000 1.450 466 H HN 0.162 nan 8.280 nan 0.000 0.527 467 P HA -0.323 nan 4.420 nan 0.000 0.245 467 P C 1.284 178.572 177.300 -0.019 0.000 0.756 467 P CA 1.660 64.769 63.100 0.016 0.000 1.075 467 P CB -0.042 31.663 31.700 0.008 0.000 0.774 468 L N -2.638 118.561 121.223 -0.041 0.000 2.141 468 L HA -0.112 4.229 4.340 0.001 0.000 0.209 468 L C 2.445 179.228 176.870 -0.145 0.000 1.094 468 L CA 1.480 56.276 54.840 -0.072 0.000 0.763 468 L CB -0.895 41.125 42.059 -0.065 0.000 0.908 468 L HN 0.128 nan 8.230 nan 0.000 0.437 469 L N -0.623 120.480 121.223 -0.200 0.000 2.209 469 L HA -0.122 4.219 4.340 0.001 0.000 0.207 469 L C 2.372 178.979 176.870 -0.438 0.000 1.094 469 L CA 1.419 56.001 54.840 -0.431 0.000 0.790 469 L CB -0.728 41.075 42.059 -0.428 0.000 0.932 469 L HN 0.475 nan 8.230 nan 0.000 0.447 470 Q N -0.596 119.114 119.800 -0.151 0.000 2.167 470 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 470 Q C 1.753 177.765 176.000 0.020 0.000 0.970 470 Q CA 1.574 57.378 55.803 0.002 0.000 0.855 470 Q CB 0.344 29.145 28.738 0.105 0.000 0.911 470 Q HN 0.308 nan 8.270 nan 0.000 0.438 471 E N 0.409 120.599 120.200 -0.017 0.000 2.140 471 E HA 0.027 4.377 4.350 0.001 0.000 0.191 471 E C 1.680 178.300 176.600 0.034 0.000 0.973 471 E CA 0.510 56.919 56.400 0.015 0.000 0.829 471 E CB -0.032 29.668 29.700 -0.001 0.000 0.781 471 E HN 0.401 nan 8.360 nan 0.000 0.466 472 I N 0.378 120.937 120.570 -0.019 0.000 2.700 472 I HA -0.246 3.925 4.170 0.001 0.000 0.261 472 I C 1.092 177.441 176.117 0.388 0.000 1.219 472 I CA 0.842 62.181 61.300 0.066 0.000 1.463 472 I CB -0.072 37.892 38.000 -0.061 0.000 1.092 472 I HN 0.201 nan 8.210 nan 0.000 0.452 473 Y N 0.136 120.412 120.300 -0.041 0.000 2.594 473 Y HA 0.105 4.656 4.550 0.001 0.000 0.283 473 Y C 1.839 177.752 175.900 0.021 0.000 1.140 473 Y CA -0.637 57.450 58.100 -0.020 0.000 1.261 473 Y CB -0.431 38.025 38.460 -0.008 0.000 1.358 473 Y HN -0.022 nan 8.280 nan 0.000 0.513 474 K N -0.621 119.908 120.400 0.214 0.000 9.188 474 K HA -0.313 4.008 4.320 0.001 0.000 0.503 474 K C 0.731 177.429 176.600 0.164 0.000 0.367 474 K CA 2.160 58.535 56.287 0.146 0.000 1.958 474 K CB -1.456 31.107 32.500 0.105 0.000 0.698 474 K HN 0.515 nan 8.250 nan 0.000 1.029 475 D N -2.702 117.802 120.400 0.173 0.000 1.068 475 D HA -0.046 4.594 4.640 0.001 0.000 0.853 475 D C 0.365 176.813 176.300 0.245 0.000 0.459 475 D CA -0.210 53.918 54.000 0.214 0.000 1.343 475 D CB -0.270 40.646 40.800 0.193 0.000 1.269 475 D HN 0.071 nan 8.370 nan 0.000 0.405 476 L N 0.000 121.335 121.223 0.186 0.000 2.949 476 L HA 0.000 4.341 4.340 0.001 0.000 0.249 476 L CA 0.000 54.931 54.840 0.152 0.000 0.813 476 L CB 0.000 42.132 42.059 0.121 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502