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 2i4p_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 56.401 56.400 0.001 0.000 0.976 207 E CB 0.000 29.702 29.700 0.003 0.000 0.812 208 S N 2.634 118.332 115.700 -0.002 0.000 2.469 208 S HA -0.111 4.360 4.470 0.002 0.000 0.238 208 S C 1.809 176.410 174.600 0.001 0.000 0.998 208 S CA 0.974 59.171 58.200 -0.005 0.000 0.957 208 S CB -0.080 63.114 63.200 -0.010 0.000 0.764 208 S HN 0.571 nan 8.310 nan 0.000 0.514 209 A N 2.150 124.972 122.820 0.004 0.000 1.930 209 A HA -0.073 4.248 4.320 0.002 0.000 0.217 209 A C 2.021 179.612 177.584 0.013 0.000 1.175 209 A CA 1.488 53.530 52.037 0.008 0.000 0.627 209 A CB -0.666 18.338 19.000 0.007 0.000 0.815 209 A HN 0.497 nan 8.150 nan 0.000 0.443 210 D N -0.051 120.355 120.400 0.011 0.000 2.183 210 D HA -0.049 4.592 4.640 0.002 0.000 0.203 210 D C 1.920 178.233 176.300 0.021 0.000 0.969 210 D CA 0.829 54.838 54.000 0.014 0.000 0.842 210 D CB -0.152 40.653 40.800 0.009 0.000 0.957 210 D HN 0.449 nan 8.370 nan 0.000 0.484 211 L N 0.502 121.736 121.223 0.018 0.000 2.141 211 L HA -0.082 4.259 4.340 0.002 0.000 0.209 211 L C 2.432 179.321 176.870 0.031 0.000 1.094 211 L CA 0.683 55.536 54.840 0.022 0.000 0.763 211 L CB -0.116 41.947 42.059 0.005 0.000 0.908 211 L HN -0.124 nan 8.230 nan 0.000 0.437 212 R N 0.209 120.724 120.500 0.026 0.000 2.090 212 R HA 0.023 4.364 4.340 0.002 0.000 0.228 212 R C 2.295 178.629 176.300 0.055 0.000 1.110 212 R CA 1.257 57.376 56.100 0.032 0.000 0.973 212 R CB -0.839 29.474 30.300 0.021 0.000 0.869 212 R HN 0.303 nan 8.270 nan 0.000 0.440 213 A N 1.215 124.067 122.820 0.054 0.000 1.930 213 A HA -0.117 4.204 4.320 0.002 0.000 0.217 213 A C 2.154 179.802 177.584 0.108 0.000 1.175 213 A CA 0.988 53.066 52.037 0.069 0.000 0.627 213 A CB -0.448 18.578 19.000 0.044 0.000 0.815 213 A HN 0.208 nan 8.150 nan 0.000 0.443 214 L N -0.216 121.065 121.223 0.096 0.000 2.056 214 L HA -0.022 4.319 4.340 0.002 0.000 0.207 214 L C 2.609 179.585 176.870 0.178 0.000 1.078 214 L CA 2.111 57.033 54.840 0.138 0.000 0.749 214 L CB -0.793 41.324 42.059 0.097 0.000 0.901 214 L HN 0.327 nan 8.230 nan 0.000 0.433 215 A N -0.656 122.241 122.820 0.128 0.000 1.877 215 A HA -0.227 4.094 4.320 0.002 0.000 0.216 215 A C 2.292 179.977 177.584 0.167 0.000 1.186 215 A CA 1.938 54.049 52.037 0.124 0.000 0.620 215 A CB -0.520 18.522 19.000 0.069 0.000 0.822 215 A HN 0.401 nan 8.150 nan 0.000 0.443 216 K N -0.878 119.622 120.400 0.165 0.000 2.026 216 K HA -0.147 4.174 4.320 0.002 0.000 0.208 216 K C 1.963 178.690 176.600 0.211 0.000 1.048 216 K CA 1.790 58.198 56.287 0.201 0.000 0.929 216 K CB -0.590 32.004 32.500 0.156 0.000 0.713 216 K HN 0.762 nan 8.250 nan 0.000 0.439 217 H N 0.320 119.461 119.070 0.118 0.000 2.319 217 H HA -0.074 4.484 4.556 0.003 0.000 0.297 217 H C 1.620 177.031 175.328 0.137 0.000 1.097 217 H CA 2.069 58.176 56.048 0.098 0.000 1.285 217 H CB -0.266 29.535 29.762 0.065 0.000 1.368 217 H HN 0.085 nan 8.280 nan 0.000 0.495 218 L N -0.984 120.227 121.223 -0.020 0.000 2.093 218 L HA -0.166 4.175 4.340 0.002 0.000 0.208 218 L C 2.310 179.325 176.870 0.241 0.000 1.085 218 L CA 1.288 56.163 54.840 0.059 0.000 0.755 218 L CB -0.621 41.566 42.059 0.213 0.000 0.904 218 L HN 0.330 nan 8.230 nan 0.000 0.435 219 Y N 1.227 121.575 120.300 0.080 0.000 2.181 219 Y HA -0.302 4.246 4.550 -0.003 0.000 0.288 219 Y C 2.234 178.219 175.900 0.142 0.000 1.146 219 Y CA 1.716 59.864 58.100 0.079 0.000 1.164 219 Y CB -0.448 38.034 38.460 0.036 0.000 0.982 219 Y HN 0.277 nan 8.280 nan 0.000 0.515 220 D N -0.951 119.417 120.400 -0.054 0.000 2.117 220 D HA -0.162 4.479 4.640 0.002 0.000 0.197 220 D C 2.011 178.256 176.300 -0.092 0.000 0.987 220 D CA 1.923 55.841 54.000 -0.137 0.000 0.829 220 D CB -0.067 40.707 40.800 -0.043 0.000 0.961 220 D HN 0.343 nan 8.370 nan 0.000 0.460 221 S N -1.259 114.417 115.700 -0.041 0.000 2.428 221 S HA -0.098 4.373 4.470 0.002 0.000 0.230 221 S C 1.664 176.350 174.600 0.144 0.000 1.014 221 S CA 0.449 58.657 58.200 0.013 0.000 0.957 221 S CB -0.521 62.644 63.200 -0.059 0.000 0.784 221 S HN 0.464 nan 8.310 nan 0.000 0.499 222 Y N 2.436 122.786 120.300 0.084 0.000 2.163 222 Y HA -0.086 4.463 4.550 -0.003 0.000 0.288 222 Y C 1.926 177.798 175.900 -0.046 0.000 1.136 222 Y CA 1.188 59.278 58.100 -0.016 0.000 1.147 222 Y CB -0.257 38.236 38.460 0.054 0.000 0.987 222 Y HN 0.071 nan 8.280 nan 0.000 0.509 223 I N 1.055 121.646 120.570 0.035 0.000 2.226 223 I HA -0.286 3.885 4.170 0.002 0.000 0.245 223 I C 2.025 178.055 176.117 -0.145 0.000 1.100 223 I CA 1.649 62.890 61.300 -0.098 0.000 1.374 223 I CB -1.210 36.664 38.000 -0.209 0.000 1.057 223 I HN 0.308 nan 8.210 nan 0.000 0.413 224 K N 0.012 120.327 120.400 -0.142 0.000 2.288 224 K HA -0.013 4.308 4.320 0.002 0.000 0.201 224 K C 2.135 178.602 176.600 -0.222 0.000 1.048 224 K CA 0.952 57.152 56.287 -0.145 0.000 0.956 224 K CB 0.028 32.465 32.500 -0.106 0.000 0.746 224 K HN 0.155 nan 8.250 nan 0.000 0.461 225 S N 0.039 115.515 115.700 -0.373 0.000 2.456 225 S HA 0.132 4.603 4.470 0.002 0.000 0.224 225 S C -0.027 174.086 174.600 -0.812 0.000 1.035 225 S CA 0.297 58.108 58.200 -0.649 0.000 0.940 225 S CB 0.201 62.847 63.200 -0.923 0.000 0.799 225 S HN 0.062 nan 8.310 nan 0.000 0.508 226 F N 1.416 121.179 119.950 -0.312 0.000 2.375 226 F HA 0.432 4.958 4.527 -0.001 0.000 0.361 226 F C -1.977 173.678 175.800 -0.242 0.000 1.117 226 F CA -2.553 55.249 58.000 -0.328 0.000 1.037 226 F CB 0.806 39.483 39.000 -0.538 0.000 1.192 226 F HN -0.097 nan 8.300 nan 0.000 0.452 227 P HA -0.162 nan 4.420 nan 0.000 0.216 227 P C -0.033 177.270 177.300 0.004 0.000 1.150 227 P CA 1.070 64.161 63.100 -0.014 0.000 0.837 227 P CB 0.343 32.038 31.700 -0.008 0.000 0.786 228 L N 0.292 121.523 121.223 0.013 0.000 2.295 228 L HA 0.333 4.674 4.340 0.002 0.000 0.281 228 L C 0.266 177.143 176.870 0.013 0.000 1.018 228 L CA -0.573 54.280 54.840 0.022 0.000 0.841 228 L CB 0.291 42.368 42.059 0.030 0.000 1.218 228 L HN -0.107 nan 8.230 nan 0.000 0.424 229 T N 0.283 114.863 114.554 0.044 0.000 2.847 229 T HA 0.236 4.587 4.350 0.002 0.000 0.279 229 T C 1.028 175.800 174.700 0.119 0.000 0.984 229 T CA -0.319 61.839 62.100 0.098 0.000 0.988 229 T CB 0.988 69.960 68.868 0.174 0.000 1.040 229 T HN 0.648 nan 8.240 nan 0.000 0.528 230 K N 0.123 120.625 120.400 0.171 0.000 2.097 230 K HA -0.017 4.304 4.320 0.002 0.000 0.205 230 K C 2.439 179.109 176.600 0.116 0.000 1.050 230 K CA 1.036 57.405 56.287 0.136 0.000 0.938 230 K CB -0.810 31.779 32.500 0.148 0.000 0.718 230 K HN 0.714 nan 8.250 nan 0.000 0.442 231 A N 1.751 124.650 122.820 0.131 0.000 1.883 231 A HA -0.240 4.081 4.320 0.002 0.000 0.217 231 A C 2.053 179.686 177.584 0.083 0.000 1.186 231 A CA 1.990 54.089 52.037 0.103 0.000 0.624 231 A CB -0.497 18.576 19.000 0.122 0.000 0.822 231 A HN 0.392 nan 8.150 nan 0.000 0.444 232 K N -0.573 119.878 120.400 0.085 0.000 2.062 232 K HA 0.029 4.350 4.320 0.002 0.000 0.205 232 K C 2.163 178.805 176.600 0.069 0.000 1.051 232 K CA 1.069 57.397 56.287 0.069 0.000 0.941 232 K CB -0.326 32.212 32.500 0.064 0.000 0.719 232 K HN 0.340 nan 8.250 nan 0.000 0.440 233 A N 1.763 124.631 122.820 0.079 0.000 1.883 233 A HA -0.162 4.159 4.320 0.002 0.000 0.217 233 A C 2.024 179.656 177.584 0.080 0.000 1.186 233 A CA 1.323 53.412 52.037 0.087 0.000 0.624 233 A CB -0.434 18.623 19.000 0.095 0.000 0.822 233 A HN 0.232 nan 8.150 nan 0.000 0.444 234 R N -0.128 120.416 120.500 0.073 0.000 2.092 234 R HA 0.024 4.365 4.340 0.002 0.000 0.231 234 R C 2.309 178.633 176.300 0.039 0.000 1.119 234 R CA 1.353 57.487 56.100 0.057 0.000 0.970 234 R CB -1.576 28.756 30.300 0.053 0.000 0.864 234 R HN 0.525 nan 8.270 nan 0.000 0.440 235 A N 1.142 123.986 122.820 0.041 0.000 1.933 235 A HA -0.085 4.236 4.320 0.002 0.000 0.218 235 A C 2.310 179.906 177.584 0.021 0.000 1.175 235 A CA 1.158 53.213 52.037 0.029 0.000 0.628 235 A CB -0.456 18.565 19.000 0.034 0.000 0.814 235 A HN 0.200 nan 8.150 nan 0.000 0.444 236 I N -0.618 119.970 120.570 0.031 0.000 2.286 236 I HA -0.205 3.966 4.170 0.002 0.000 0.245 236 I C 2.313 178.424 176.117 -0.011 0.000 1.104 236 I CA 0.937 62.251 61.300 0.023 0.000 1.397 236 I CB -0.271 37.761 38.000 0.053 0.000 1.072 236 I HN 0.271 nan 8.210 nan 0.000 0.417 237 L N 0.276 121.497 121.223 -0.003 0.000 2.093 237 L HA -0.158 4.184 4.340 0.002 0.000 0.208 237 L C 2.551 179.379 176.870 -0.071 0.000 1.085 237 L CA 1.800 56.607 54.840 -0.055 0.000 0.755 237 L CB -0.819 41.250 42.059 0.016 0.000 0.904 237 L HN 0.404 nan 8.230 nan 0.000 0.435 238 T N -3.301 111.235 114.554 -0.031 0.000 3.148 238 T HA 0.304 4.655 4.350 0.002 0.000 0.253 238 T C 1.286 175.964 174.700 -0.036 0.000 1.134 238 T CA 0.272 62.354 62.100 -0.031 0.000 1.051 238 T CB -0.017 68.845 68.868 -0.010 0.000 0.959 238 T HN 0.502 nan 8.240 nan 0.000 0.525 239 G N 2.733 111.509 108.800 -0.040 0.000 2.583 239 G HA2 -0.452 3.509 3.960 0.002 0.000 0.292 239 G HA3 -0.452 3.509 3.960 0.002 0.000 0.292 239 G C 0.369 175.257 174.900 -0.020 0.000 1.203 239 G CA 0.822 45.901 45.100 -0.036 0.000 0.987 239 G HN 0.841 nan 8.290 nan 0.000 0.554 240 K N -0.786 119.602 120.400 -0.020 0.000 3.274 240 K HA -0.185 4.136 4.320 0.002 0.000 0.300 240 K C 0.305 176.900 176.600 -0.007 0.000 1.230 240 K CA 2.279 58.559 56.287 -0.013 0.000 0.884 240 K CB -1.554 30.941 32.500 -0.010 0.000 1.242 240 K HN 1.411 nan 8.250 nan 0.000 0.467 241 T N -2.237 112.312 114.554 -0.008 0.000 2.916 241 T HA 0.516 4.867 4.350 0.002 0.000 0.292 241 T C 0.362 175.061 174.700 -0.001 0.000 1.055 241 T CA 0.118 62.217 62.100 -0.002 0.000 1.009 241 T CB 2.128 70.998 68.868 0.003 0.000 1.118 241 T HN 0.087 nan 8.240 nan 0.000 0.497 242 T N 1.628 116.184 114.554 0.004 0.000 2.969 242 T HA 0.141 4.493 4.350 0.002 0.000 0.258 242 T C 1.079 175.786 174.700 0.011 0.000 0.962 242 T CA 0.047 62.151 62.100 0.006 0.000 0.903 242 T CB 0.109 68.980 68.868 0.005 0.000 1.177 242 T HN 0.691 nan 8.240 nan 0.000 0.511 243 D N 2.343 122.750 120.400 0.011 0.000 2.137 243 D HA -0.039 4.602 4.640 0.002 0.000 0.202 243 D C 1.276 177.588 176.300 0.020 0.000 0.970 243 D CA 0.840 54.849 54.000 0.014 0.000 0.837 243 D CB 0.304 41.111 40.800 0.013 0.000 0.981 243 D HN 0.267 nan 8.370 nan 0.000 0.475 244 K N 0.109 120.521 120.400 0.022 0.000 3.271 244 K HA 0.312 4.633 4.320 0.002 0.000 0.192 244 K C -0.759 175.861 176.600 0.033 0.000 1.108 244 K CA -0.445 55.861 56.287 0.030 0.000 0.902 244 K CB 0.533 33.052 32.500 0.033 0.000 0.889 244 K HN -0.173 nan 8.250 nan 0.000 0.520 245 S N 3.886 119.604 115.700 0.031 0.000 2.548 245 S HA 0.344 4.815 4.470 0.002 0.000 0.277 245 S C -1.956 172.681 174.600 0.062 0.000 1.315 245 S CA -0.704 57.512 58.200 0.026 0.000 1.050 245 S CB 0.713 63.924 63.200 0.018 0.000 0.918 245 S HN 0.420 nan 8.310 nan 0.000 0.497 246 P HA 0.371 nan 4.420 nan 0.000 0.285 246 P C -0.892 176.516 177.300 0.180 0.000 1.269 246 P CA -0.681 62.506 63.100 0.145 0.000 0.844 246 P CB 0.624 32.422 31.700 0.164 0.000 1.094 247 F N 2.012 122.035 119.950 0.121 0.000 2.399 247 F HA 0.282 4.810 4.527 0.001 0.000 0.342 247 F C -0.469 175.447 175.800 0.192 0.000 1.106 247 F CA -0.218 57.858 58.000 0.127 0.000 1.196 247 F CB 0.786 39.856 39.000 0.118 0.000 1.163 247 F HN -0.005 nan 8.300 nan 0.000 0.547 248 V N 7.295 126.873 119.914 -0.560 0.000 2.394 248 V HA 0.286 4.407 4.120 0.002 0.000 0.282 248 V C -0.041 175.939 176.094 -0.191 0.000 1.031 248 V CA -0.796 61.401 62.300 -0.171 0.000 0.881 248 V CB 1.292 33.089 31.823 -0.043 0.000 0.982 248 V HN 0.443 nan 8.190 nan 0.000 0.451 249 I N 6.865 127.451 120.570 0.026 0.000 2.306 249 I HA 0.267 4.438 4.170 0.002 0.000 0.288 249 I C 0.213 176.217 176.117 -0.188 0.000 1.036 249 I CA 0.011 61.242 61.300 -0.116 0.000 1.221 249 I CB 0.492 38.439 38.000 -0.089 0.000 1.385 249 I HN 0.905 nan 8.210 nan 0.000 0.472 250 Y N 3.409 123.482 120.300 -0.379 0.000 2.563 250 Y HA 0.445 4.996 4.550 0.002 0.000 0.250 250 Y C -0.447 175.234 175.900 -0.365 0.000 1.126 250 Y CA -0.839 57.100 58.100 -0.268 0.000 1.231 250 Y CB 0.443 38.844 38.460 -0.099 0.000 1.288 250 Y HN 0.495 nan 8.280 nan 0.000 0.537 251 D N -2.128 117.539 120.400 -1.222 0.000 2.769 251 D HA 0.096 4.737 4.640 0.002 0.000 0.309 251 D C 0.531 176.433 176.300 -0.664 0.000 1.315 251 D CA -0.642 52.881 54.000 -0.795 0.000 0.780 251 D CB 0.199 40.672 40.800 -0.546 0.000 1.312 251 D HN -0.134 nan 8.370 nan 0.000 0.437 252 M N 0.280 119.767 119.600 -0.189 0.000 2.106 252 M HA -0.083 4.399 4.480 0.002 0.000 0.259 252 M C 1.613 177.841 176.300 -0.119 0.000 1.068 252 M CA 1.816 57.077 55.300 -0.065 0.000 1.100 252 M CB -1.784 30.832 32.600 0.026 0.000 1.351 252 M HN 0.614 nan 8.290 nan 0.000 0.404 253 N N 0.649 119.257 118.700 -0.153 0.000 2.039 253 N HA -0.138 4.604 4.740 0.002 0.000 0.193 253 N C 1.729 177.194 175.510 -0.075 0.000 1.044 253 N CA 2.438 55.432 53.050 -0.094 0.000 0.847 253 N CB -0.091 38.348 38.487 -0.079 0.000 1.030 253 N HN 0.429 nan 8.380 nan 0.000 0.422 254 S N 0.019 115.599 115.700 -0.200 0.000 2.400 254 S HA -0.149 4.322 4.470 0.002 0.000 0.232 254 S C 1.934 176.597 174.600 0.104 0.000 1.025 254 S CA 0.873 59.074 58.200 0.002 0.000 0.993 254 S CB -0.619 62.414 63.200 -0.279 0.000 0.808 254 S HN 0.337 nan 8.310 nan 0.000 0.478 255 L N 1.401 122.547 121.223 -0.128 0.000 2.017 255 L HA 0.079 4.421 4.340 0.002 0.000 0.208 255 L C 2.472 179.373 176.870 0.051 0.000 1.073 255 L CA 1.732 56.540 54.840 -0.052 0.000 0.745 255 L CB -0.826 41.164 42.059 -0.115 0.000 0.894 255 L HN 0.296 nan 8.230 nan 0.000 0.432 256 M N -1.444 118.170 119.600 0.024 0.000 2.065 256 M HA -0.286 4.195 4.480 0.002 0.000 0.259 256 M C 2.277 178.601 176.300 0.040 0.000 1.071 256 M CA 2.183 57.505 55.300 0.036 0.000 1.109 256 M CB -0.467 32.145 32.600 0.019 0.000 1.313 256 M HN 0.299 nan 8.290 nan 0.000 0.408 257 M N -0.273 119.350 119.600 0.039 0.000 2.202 257 M HA -0.117 4.364 4.480 0.002 0.000 0.262 257 M C 2.330 178.521 176.300 -0.181 0.000 1.063 257 M CA 1.686 56.960 55.300 -0.044 0.000 1.097 257 M CB -1.324 31.289 32.600 0.023 0.000 1.382 257 M HN 0.510 nan 8.290 nan 0.000 0.413 258 G N 0.264 109.066 108.800 0.003 0.000 2.505 258 G HA2 -0.262 3.699 3.960 0.002 0.000 0.220 258 G HA3 -0.262 3.699 3.960 0.002 0.000 0.220 258 G C 1.317 176.310 174.900 0.155 0.000 1.145 258 G CA 0.986 46.138 45.100 0.087 0.000 0.761 258 G HN 0.565 nan 8.290 nan 0.000 0.571 259 E N 0.027 120.360 120.200 0.221 0.000 2.526 259 E HA -0.035 4.317 4.350 0.002 0.000 0.198 259 E C 1.447 178.040 176.600 -0.012 0.000 1.091 259 E CA 0.217 56.763 56.400 0.242 0.000 0.880 259 E CB 0.040 29.889 29.700 0.247 0.000 0.873 259 E HN 0.454 nan 8.360 nan 0.000 0.527 260 D N -0.104 120.229 120.400 -0.112 0.000 2.431 260 D HA -0.040 4.601 4.640 0.002 0.000 0.227 260 D C 1.631 177.801 176.300 -0.218 0.000 1.030 260 D CA 0.373 54.282 54.000 -0.152 0.000 0.897 260 D CB 0.367 41.077 40.800 -0.149 0.000 1.058 260 D HN 0.011 nan 8.370 nan 0.000 0.500 261 K N -0.063 120.144 120.400 -0.322 0.000 2.099 261 K HA 0.053 4.374 4.320 0.002 0.000 0.203 261 K C 0.661 177.102 176.600 -0.265 0.000 1.047 261 K CA 0.376 56.480 56.287 -0.304 0.000 0.963 261 K CB 0.491 32.727 32.500 -0.440 0.000 0.759 261 K HN 0.085 nan 8.250 nan 0.000 0.451 262 I N 0.910 121.250 120.570 -0.383 0.000 2.924 262 I HA 0.175 4.346 4.170 0.002 0.000 0.316 262 I C 0.128 175.801 176.117 -0.741 0.000 1.014 262 I CA -0.637 60.308 61.300 -0.592 0.000 1.106 262 I CB 1.186 38.622 38.000 -0.941 0.000 1.311 262 I HN -0.193 nan 8.210 nan 0.000 0.502 263 K N 2.913 122.927 120.400 -0.642 0.000 2.263 263 K HA 0.411 4.732 4.320 0.002 0.000 0.282 263 K C -1.817 174.546 176.600 -0.396 0.000 1.089 263 K CA -0.110 55.934 56.287 -0.404 0.000 0.907 263 K CB 0.137 32.515 32.500 -0.204 0.000 1.148 263 K HN 0.323 nan 8.250 nan 0.000 0.470 264 F N 2.500 122.426 119.950 -0.040 0.000 2.551 264 F HA 0.362 4.890 4.527 0.001 0.000 0.316 264 F C 0.093 175.801 175.800 -0.154 0.000 1.089 264 F CA -1.139 56.825 58.000 -0.060 0.000 0.915 264 F CB 1.932 40.962 39.000 0.049 0.000 1.186 264 F HN 0.260 nan 8.300 nan 0.000 0.456 265 K N 3.788 124.098 120.400 -0.150 0.000 2.385 265 K HA 0.341 4.662 4.320 0.002 0.000 0.229 265 K C -0.624 175.645 176.600 -0.551 0.000 1.089 265 K CA -0.234 55.872 56.287 -0.302 0.000 1.060 265 K CB 0.272 32.565 32.500 -0.345 0.000 1.698 265 K HN 0.618 nan 8.250 nan 0.000 0.469 266 H N -0.048 119.041 119.070 0.032 0.000 4.270 266 H HA 0.454 5.011 4.556 0.001 0.000 0.426 266 H C -0.389 174.948 175.328 0.015 0.000 1.388 266 H CA -0.586 55.467 56.048 0.008 0.000 0.906 266 H CB 0.732 30.487 29.762 -0.012 0.000 1.117 266 H HN 0.056 nan 8.280 nan 0.000 0.791 267 I N 0.885 121.562 120.570 0.179 0.000 2.465 267 I HA 0.209 4.380 4.170 0.002 0.000 0.291 267 I C 0.648 176.811 176.117 0.078 0.000 1.014 267 I CA -0.232 61.122 61.300 0.090 0.000 1.093 267 I CB 2.425 40.456 38.000 0.053 0.000 1.267 267 I HN 0.430 nan 8.210 nan 0.000 0.431 268 T N 4.330 118.921 114.554 0.062 0.000 2.837 268 T HA 0.101 4.452 4.350 0.002 0.000 0.248 268 T C -1.365 173.355 174.700 0.034 0.000 1.033 268 T CA 0.503 62.635 62.100 0.054 0.000 1.150 268 T CB -0.632 68.262 68.868 0.043 0.000 0.865 268 T HN 0.484 nan 8.240 nan 0.000 0.425 269 P HA 0.016 nan 4.420 nan 0.000 0.313 269 P C 0.485 177.794 177.300 0.016 0.000 1.332 269 P CA -0.300 62.811 63.100 0.018 0.000 0.777 269 P CB 0.080 31.788 31.700 0.014 0.000 1.599 270 L N 0.433 121.663 121.223 0.011 0.000 2.492 270 L HA -0.102 4.239 4.340 0.002 0.000 0.280 270 L C 1.036 177.909 176.870 0.005 0.000 1.240 270 L CA 0.840 55.685 54.840 0.008 0.000 0.831 270 L CB 0.425 42.488 42.059 0.007 0.000 1.100 270 L HN 0.462 nan 8.230 nan 0.000 0.505 271 Q N 0.032 119.832 119.800 -0.001 0.000 2.171 271 Q HA 0.135 4.476 4.340 0.002 0.000 0.250 271 Q C 1.120 177.110 176.000 -0.017 0.000 0.791 271 Q CA -0.280 55.516 55.803 -0.011 0.000 0.950 271 Q CB -0.036 28.689 28.738 -0.023 0.000 1.151 271 Q HN 0.534 nan 8.270 nan 0.000 0.480 272 E N 1.698 121.891 120.200 -0.012 0.000 2.045 272 E HA -0.185 4.166 4.350 0.002 0.000 0.212 272 E C 1.072 177.666 176.600 -0.010 0.000 1.039 272 E CA 1.521 57.914 56.400 -0.011 0.000 0.860 272 E CB -0.066 29.632 29.700 -0.004 0.000 0.776 272 E HN 0.405 nan 8.360 nan 0.000 0.467 273 Q N -0.102 119.695 119.800 -0.005 0.000 2.228 273 Q HA 0.161 4.502 4.340 0.002 0.000 0.211 273 Q C -0.356 175.642 176.000 -0.002 0.000 0.890 273 Q CA 0.046 55.847 55.803 -0.003 0.000 0.953 273 Q CB 0.727 29.465 28.738 -0.000 0.000 1.053 273 Q HN -0.037 nan 8.270 nan 0.000 0.471 274 S N 0.646 116.343 115.700 -0.005 0.000 2.479 274 S HA 0.159 4.630 4.470 0.002 0.000 0.169 274 S C -0.602 173.994 174.600 -0.006 0.000 1.181 274 S CA -0.705 57.494 58.200 -0.002 0.000 1.169 274 S CB 0.753 63.955 63.200 0.003 0.000 1.384 274 S HN 0.290 nan 8.310 nan 0.000 0.412 275 K N 2.907 123.300 120.400 -0.011 0.000 5.349 275 K HA -0.186 4.136 4.320 0.002 0.000 0.360 275 K C 0.495 177.066 176.600 -0.048 0.000 0.960 275 K CA 0.634 56.908 56.287 -0.022 0.000 1.134 275 K CB -0.529 31.970 32.500 -0.002 0.000 1.782 275 K HN 0.847 nan 8.250 nan 0.000 0.408 276 E N 0.708 120.868 120.200 -0.067 0.000 2.516 276 E HA -0.115 4.236 4.350 0.002 0.000 0.270 276 E C 0.977 177.498 176.600 -0.130 0.000 1.130 276 E CA 0.274 56.619 56.400 -0.091 0.000 1.023 276 E CB 0.703 30.336 29.700 -0.111 0.000 1.004 276 E HN 0.248 nan 8.360 nan 0.000 0.463 277 V N 2.434 122.279 119.914 -0.115 0.000 2.287 277 V HA -0.306 3.815 4.120 0.002 0.000 0.248 277 V C 2.200 178.163 176.094 -0.217 0.000 1.053 277 V CA 2.915 65.145 62.300 -0.116 0.000 1.027 277 V CB -1.003 30.796 31.823 -0.040 0.000 0.646 277 V HN 0.840 nan 8.190 nan 0.000 0.447 278 A N 0.296 122.922 122.820 -0.323 0.000 1.859 278 A HA -0.223 4.098 4.320 0.002 0.000 0.217 278 A C 2.175 179.372 177.584 -0.646 0.000 1.198 278 A CA 2.536 54.236 52.037 -0.563 0.000 0.629 278 A CB -0.858 17.622 19.000 -0.867 0.000 0.830 278 A HN 0.625 nan 8.150 nan 0.000 0.446 279 I N -1.253 118.929 120.570 -0.646 0.000 2.264 279 I HA -0.271 3.900 4.170 0.002 0.000 0.248 279 I C 2.739 178.756 176.117 -0.166 0.000 1.111 279 I CA 1.718 62.803 61.300 -0.359 0.000 1.382 279 I CB -0.359 37.516 38.000 -0.209 0.000 1.060 279 I HN 0.366 nan 8.210 nan 0.000 0.418 280 R N 1.236 121.603 120.500 -0.222 0.000 2.091 280 R HA -0.157 4.184 4.340 0.002 0.000 0.238 280 R C 2.218 178.228 176.300 -0.483 0.000 1.136 280 R CA 1.614 57.533 56.100 -0.303 0.000 0.959 280 R CB -0.139 30.012 30.300 -0.248 0.000 0.856 280 R HN 0.340 nan 8.270 nan 0.000 0.437 281 I N -0.527 119.855 120.570 -0.313 0.000 2.617 281 I HA -0.171 4.000 4.170 0.002 0.000 0.256 281 I C 1.815 177.848 176.117 -0.139 0.000 1.167 281 I CA 0.476 61.625 61.300 -0.251 0.000 1.469 281 I CB -0.203 37.709 38.000 -0.146 0.000 1.098 281 I HN 0.157 nan 8.210 nan 0.000 0.436 282 F N 1.878 121.706 119.950 -0.203 0.000 2.113 282 F HA -0.227 4.302 4.527 0.003 0.000 0.297 282 F C 2.543 178.327 175.800 -0.027 0.000 1.103 282 F CA 1.706 59.652 58.000 -0.089 0.000 1.248 282 F CB -0.099 38.897 39.000 -0.007 0.000 0.999 282 F HN -0.048 nan 8.300 nan 0.000 0.475 283 Q N -0.296 119.618 119.800 0.189 0.000 2.437 283 Q HA -0.019 4.322 4.340 0.002 0.000 0.210 283 Q C 2.263 178.376 176.000 0.188 0.000 0.972 283 Q CA 0.951 56.876 55.803 0.204 0.000 0.903 283 Q CB -0.390 28.487 28.738 0.231 0.000 0.967 283 Q HN 0.561 nan 8.270 nan 0.000 0.486 284 G N -0.540 108.310 108.800 0.084 0.000 2.394 284 G HA2 -0.219 3.742 3.960 0.002 0.000 0.214 284 G HA3 -0.219 3.742 3.960 0.002 0.000 0.214 284 G C 1.362 176.332 174.900 0.117 0.000 1.176 284 G CA 0.801 46.017 45.100 0.193 0.000 0.786 284 G HN 0.421 nan 8.290 nan 0.000 0.533 285 C N -0.045 119.220 119.300 -0.058 0.000 2.446 285 C HA -0.019 4.442 4.460 0.002 0.000 0.277 285 C C 2.711 177.634 174.990 -0.112 0.000 1.275 285 C CA 0.951 59.891 59.018 -0.130 0.000 1.727 285 C CB -1.023 26.543 27.740 -0.291 0.000 2.010 285 C HN 0.556 nan 8.230 nan 0.000 0.486 286 Q N -0.145 119.581 119.800 -0.124 0.000 2.077 286 Q HA -0.274 4.067 4.340 0.002 0.000 0.206 286 Q C 2.011 178.052 176.000 0.068 0.000 0.989 286 Q CA 2.094 57.888 55.803 -0.015 0.000 0.853 286 Q CB -0.312 28.486 28.738 0.100 0.000 0.907 286 Q HN 0.772 nan 8.270 nan 0.000 0.418 287 F N 0.492 120.450 119.950 0.014 0.000 2.146 287 F HA -0.171 4.357 4.527 0.002 0.000 0.298 287 F C 2.380 178.168 175.800 -0.019 0.000 1.096 287 F CA 1.510 59.526 58.000 0.028 0.000 1.275 287 F CB -0.047 38.990 39.000 0.061 0.000 1.008 287 F HN -0.023 nan 8.300 nan 0.000 0.480 288 R N 0.702 121.148 120.500 -0.089 0.000 2.096 288 R HA -0.098 4.243 4.340 0.002 0.000 0.235 288 R C 2.156 178.298 176.300 -0.264 0.000 1.127 288 R CA 1.967 57.948 56.100 -0.199 0.000 0.968 288 R CB -1.059 29.219 30.300 -0.036 0.000 0.861 288 R HN 0.280 nan 8.270 nan 0.000 0.440 289 S N -0.536 115.030 115.700 -0.223 0.000 2.356 289 S HA -0.092 4.379 4.470 0.002 0.000 0.223 289 S C 1.877 176.297 174.600 -0.300 0.000 1.032 289 S CA 1.388 59.431 58.200 -0.260 0.000 1.005 289 S CB -0.318 62.758 63.200 -0.207 0.000 0.867 289 S HN 0.167 nan 8.310 nan 0.000 0.449 290 V N 1.651 121.376 119.914 -0.314 0.000 2.469 290 V HA -0.188 3.933 4.120 0.002 0.000 0.251 290 V C 2.391 178.264 176.094 -0.368 0.000 1.064 290 V CA 1.761 63.831 62.300 -0.383 0.000 1.066 290 V CB -0.534 30.996 31.823 -0.489 0.000 0.667 290 V HN 0.499 nan 8.190 nan 0.000 0.461 291 E N -0.115 119.829 120.200 -0.427 0.000 2.072 291 E HA -0.134 4.217 4.350 0.002 0.000 0.190 291 E C 2.296 178.755 176.600 -0.236 0.000 0.982 291 E CA 1.031 57.206 56.400 -0.375 0.000 0.803 291 E CB -0.181 29.222 29.700 -0.495 0.000 0.755 291 E HN 0.570 nan 8.360 nan 0.000 0.453 292 A N 0.478 123.163 122.820 -0.226 0.000 2.019 292 A HA -0.120 4.201 4.320 0.002 0.000 0.219 292 A C 2.306 179.807 177.584 -0.138 0.000 1.164 292 A CA 1.071 53.015 52.037 -0.154 0.000 0.644 292 A CB -0.436 18.439 19.000 -0.207 0.000 0.805 292 A HN 0.199 nan 8.150 nan 0.000 0.449 293 V N -0.251 119.542 119.914 -0.202 0.000 2.358 293 V HA -0.258 3.863 4.120 0.002 0.000 0.246 293 V C 2.722 178.741 176.094 -0.125 0.000 1.047 293 V CA 2.271 64.463 62.300 -0.180 0.000 1.035 293 V CB -0.677 31.012 31.823 -0.222 0.000 0.658 293 V HN 0.690 nan 8.190 nan 0.000 0.452 294 Q N 0.514 120.233 119.800 -0.136 0.000 2.119 294 Q HA -0.195 4.146 4.340 0.002 0.000 0.201 294 Q C 2.036 177.977 176.000 -0.097 0.000 0.972 294 Q CA 1.914 57.651 55.803 -0.109 0.000 0.847 294 Q CB -0.263 28.406 28.738 -0.115 0.000 0.903 294 Q HN 0.711 nan 8.270 nan 0.000 0.433 295 E N -0.336 119.809 120.200 -0.092 0.000 2.028 295 E HA -0.134 4.217 4.350 0.002 0.000 0.191 295 E C 1.986 178.539 176.600 -0.079 0.000 0.988 295 E CA 1.442 57.769 56.400 -0.122 0.000 0.799 295 E CB -0.171 29.505 29.700 -0.040 0.000 0.755 295 E HN 0.401 nan 8.360 nan 0.000 0.447 296 I N 0.898 121.533 120.570 0.107 0.000 2.264 296 I HA -0.271 3.900 4.170 0.002 0.000 0.248 296 I C 2.302 178.445 176.117 0.043 0.000 1.111 296 I CA 1.092 62.507 61.300 0.192 0.000 1.382 296 I CB -0.362 37.700 38.000 0.103 0.000 1.060 296 I HN 0.133 nan 8.210 nan 0.000 0.418 297 T N -0.167 114.365 114.554 -0.037 0.000 2.788 297 T HA -0.221 4.130 4.350 0.002 0.000 0.268 297 T C 1.845 176.489 174.700 -0.094 0.000 1.044 297 T CA 1.396 63.452 62.100 -0.074 0.000 1.139 297 T CB -0.206 68.629 68.868 -0.055 0.000 0.867 297 T HN 0.436 nan 8.240 nan 0.000 0.454 298 E N -0.207 119.938 120.200 -0.092 0.000 2.106 298 E HA -0.153 4.199 4.350 0.002 0.000 0.192 298 E C 1.990 178.519 176.600 -0.120 0.000 0.984 298 E CA 0.805 57.141 56.400 -0.107 0.000 0.806 298 E CB -0.160 29.460 29.700 -0.133 0.000 0.750 298 E HN 0.598 nan 8.360 nan 0.000 0.458 299 Y N 0.977 121.127 120.300 -0.249 0.000 2.200 299 Y HA -0.139 4.413 4.550 0.004 0.000 0.290 299 Y C 2.083 177.880 175.900 -0.172 0.000 1.137 299 Y CA 1.506 59.476 58.100 -0.218 0.000 1.163 299 Y CB -0.635 37.728 38.460 -0.161 0.000 0.988 299 Y HN 0.108 nan 8.280 nan 0.000 0.518 300 A N 0.686 123.301 122.820 -0.341 0.000 1.892 300 A HA -0.280 4.042 4.320 0.002 0.000 0.218 300 A C 2.186 179.394 177.584 -0.626 0.000 1.188 300 A CA 2.315 53.942 52.037 -0.683 0.000 0.631 300 A CB -0.690 17.769 19.000 -0.901 0.000 0.822 300 A HN 0.548 nan 8.150 nan 0.000 0.447 301 K N 0.538 120.757 120.400 -0.303 0.000 2.281 301 K HA -0.122 4.199 4.320 0.002 0.000 0.203 301 K C 2.071 178.651 176.600 -0.033 0.000 1.046 301 K CA 1.495 57.765 56.287 -0.029 0.000 0.938 301 K CB -0.206 32.299 32.500 0.009 0.000 0.737 301 K HN 0.692 nan 8.250 nan 0.000 0.458 302 S N 0.545 116.151 115.700 -0.157 0.000 2.527 302 S HA 0.052 4.523 4.470 0.002 0.000 0.222 302 S C 0.817 175.422 174.600 0.009 0.000 0.985 302 S CA -0.135 58.020 58.200 -0.076 0.000 0.921 302 S CB -0.307 62.777 63.200 -0.193 0.000 0.772 302 S HN 0.113 nan 8.310 nan 0.000 0.529 303 I N 3.538 124.026 120.570 -0.137 0.000 2.494 303 I HA 0.205 4.377 4.170 0.002 0.000 0.289 303 I C -2.436 173.740 176.117 0.099 0.000 1.106 303 I CA -2.201 59.079 61.300 -0.033 0.000 1.369 303 I CB 0.185 38.121 38.000 -0.107 0.000 1.410 303 I HN -0.031 nan 8.210 nan 0.000 0.523 304 P HA -0.086 nan 4.420 nan 0.000 0.261 304 P C 0.954 178.298 177.300 0.074 0.000 1.165 304 P CA 1.052 64.184 63.100 0.053 0.000 0.759 304 P CB 0.491 32.194 31.700 0.006 0.000 0.772 305 G N 2.667 111.501 108.800 0.058 0.000 2.284 305 G HA2 -0.402 3.559 3.960 0.002 0.000 0.247 305 G HA3 -0.402 3.559 3.960 0.002 0.000 0.247 305 G C 0.944 175.874 174.900 0.049 0.000 1.012 305 G CA 0.316 45.441 45.100 0.042 0.000 0.618 305 G HN 0.503 nan 8.290 nan 0.000 0.521 306 F N 2.279 122.221 119.950 -0.013 0.000 2.065 306 F HA -0.113 4.416 4.527 0.004 0.000 0.298 306 F C 2.769 178.561 175.800 -0.013 0.000 1.112 306 F CA 3.426 61.417 58.000 -0.014 0.000 1.212 306 F CB -0.352 38.631 39.000 -0.028 0.000 0.975 306 F HN 0.512 nan 8.300 nan 0.000 0.476 307 V N -1.587 118.359 119.914 0.054 0.000 3.141 307 V HA -0.116 4.006 4.120 0.002 0.000 0.265 307 V C 1.449 177.489 176.094 -0.091 0.000 1.126 307 V CA 1.722 64.007 62.300 -0.025 0.000 1.141 307 V CB -1.055 30.815 31.823 0.079 0.000 0.743 307 V HN 0.390 nan 8.190 nan 0.000 0.492 308 N N 0.636 119.284 118.700 -0.088 0.000 2.412 308 N HA 0.253 4.994 4.740 0.002 0.000 0.184 308 N C 0.594 176.038 175.510 -0.110 0.000 1.101 308 N CA 0.242 53.247 53.050 -0.075 0.000 0.881 308 N CB 0.281 38.742 38.487 -0.044 0.000 0.969 308 N HN 0.480 nan 8.380 nan 0.000 0.459 309 L N 0.762 121.871 121.223 -0.190 0.000 2.456 309 L HA 0.132 4.473 4.340 0.002 0.000 0.257 309 L C 0.636 177.402 176.870 -0.174 0.000 1.162 309 L CA -0.685 54.038 54.840 -0.195 0.000 0.808 309 L CB 0.404 42.287 42.059 -0.293 0.000 1.136 309 L HN -0.034 nan 8.230 nan 0.000 0.466 310 D N 0.267 120.592 120.400 -0.126 0.000 2.533 310 D HA -0.087 4.555 4.640 0.002 0.000 0.236 310 D C 1.015 177.250 176.300 -0.108 0.000 1.137 310 D CA 0.318 54.263 54.000 -0.091 0.000 0.867 310 D CB 0.780 41.542 40.800 -0.063 0.000 1.170 310 D HN 0.433 nan 8.370 nan 0.000 0.474 311 L N 4.496 125.672 121.223 -0.077 0.000 2.042 311 L HA -0.239 4.102 4.340 0.002 0.000 0.210 311 L C 1.679 178.523 176.870 -0.044 0.000 1.076 311 L CA 1.343 56.144 54.840 -0.064 0.000 0.749 311 L CB -0.271 41.767 42.059 -0.035 0.000 0.893 311 L HN 0.544 nan 8.230 nan 0.000 0.432 312 N N 0.116 118.799 118.700 -0.029 0.000 2.149 312 N HA -0.207 4.534 4.740 0.002 0.000 0.188 312 N C 1.351 176.861 175.510 -0.001 0.000 1.019 312 N CA 1.788 54.835 53.050 -0.006 0.000 0.857 312 N CB -0.422 38.064 38.487 -0.001 0.000 0.997 312 N HN 0.478 nan 8.380 nan 0.000 0.426 313 D N 1.177 121.559 120.400 -0.030 0.000 2.149 313 D HA -0.070 4.571 4.640 0.002 0.000 0.201 313 D C 2.045 178.324 176.300 -0.034 0.000 0.972 313 D CA 0.683 54.667 54.000 -0.027 0.000 0.835 313 D CB -0.162 40.602 40.800 -0.058 0.000 0.966 313 D HN 0.371 nan 8.370 nan 0.000 0.476 314 Q N 0.233 119.957 119.800 -0.128 0.000 2.061 314 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 314 Q C 2.363 178.448 176.000 0.141 0.000 0.984 314 Q CA 0.971 56.684 55.803 -0.149 0.000 0.846 314 Q CB -0.084 28.495 28.738 -0.265 0.000 0.902 314 Q HN 0.146 nan 8.270 nan 0.000 0.421 315 V N 0.582 120.542 119.914 0.076 0.000 2.287 315 V HA -0.274 3.847 4.120 0.002 0.000 0.248 315 V C 2.213 178.371 176.094 0.106 0.000 1.053 315 V CA 2.222 64.574 62.300 0.087 0.000 1.027 315 V CB -0.767 31.084 31.823 0.045 0.000 0.646 315 V HN 0.450 nan 8.190 nan 0.000 0.447 316 T N 0.224 114.848 114.554 0.118 0.000 2.788 316 T HA -0.098 4.253 4.350 0.002 0.000 0.268 316 T C 1.850 176.707 174.700 0.263 0.000 1.044 316 T CA 1.370 63.586 62.100 0.193 0.000 1.139 316 T CB -0.249 68.727 68.868 0.179 0.000 0.867 316 T HN 0.299 nan 8.240 nan 0.000 0.454 317 L N 0.220 121.574 121.223 0.219 0.000 2.093 317 L HA -0.026 4.316 4.340 0.002 0.000 0.208 317 L C 2.422 179.423 176.870 0.219 0.000 1.085 317 L CA 1.065 56.051 54.840 0.244 0.000 0.755 317 L CB -0.535 41.717 42.059 0.322 0.000 0.904 317 L HN 0.260 nan 8.230 nan 0.000 0.435 318 L N -0.162 121.180 121.223 0.199 0.000 2.027 318 L HA -0.216 4.125 4.340 0.002 0.000 0.206 318 L C 2.745 179.646 176.870 0.052 0.000 1.074 318 L CA 1.240 56.141 54.840 0.102 0.000 0.745 318 L CB -0.503 41.608 42.059 0.086 0.000 0.898 318 L HN 0.241 nan 8.230 nan 0.000 0.433 319 K N -0.106 120.314 120.400 0.033 0.000 2.074 319 K HA -0.248 4.074 4.320 0.002 0.000 0.209 319 K C 1.966 178.482 176.600 -0.141 0.000 1.048 319 K CA 2.012 58.241 56.287 -0.096 0.000 0.926 319 K CB -0.208 32.189 32.500 -0.171 0.000 0.713 319 K HN 0.260 nan 8.250 nan 0.000 0.444 320 Y N -0.979 119.352 120.300 0.053 0.000 2.510 320 Y HA 0.139 4.690 4.550 0.001 0.000 0.273 320 Y C 2.230 178.162 175.900 0.054 0.000 1.119 320 Y CA 0.581 58.717 58.100 0.060 0.000 1.286 320 Y CB 0.485 38.975 38.460 0.051 0.000 1.061 320 Y HN 0.218 nan 8.280 nan 0.000 0.542 321 G N -1.061 107.839 108.800 0.168 0.000 2.545 321 G HA2 -0.086 3.875 3.960 0.002 0.000 0.212 321 G HA3 -0.086 3.875 3.960 0.002 0.000 0.212 321 G C 1.662 176.574 174.900 0.019 0.000 1.144 321 G CA 0.539 45.690 45.100 0.086 0.000 0.813 321 G HN 0.153 nan 8.290 nan 0.000 0.531 322 V N 1.036 120.944 119.914 -0.010 0.000 2.250 322 V HA -0.318 3.803 4.120 0.002 0.000 0.250 322 V C 2.473 178.442 176.094 -0.207 0.000 1.060 322 V CA 2.527 64.760 62.300 -0.112 0.000 1.030 322 V CB -0.749 30.983 31.823 -0.151 0.000 0.643 322 V HN 0.476 nan 8.190 nan 0.000 0.445 323 H N -0.583 118.417 119.070 -0.116 0.000 2.457 323 H HA -0.101 4.457 4.556 0.002 0.000 0.294 323 H C 2.353 177.583 175.328 -0.164 0.000 1.064 323 H CA 1.574 57.508 56.048 -0.189 0.000 1.330 323 H CB 0.047 29.799 29.762 -0.016 0.000 1.395 323 H HN 0.538 nan 8.280 nan 0.000 0.541 324 E N -0.095 120.138 120.200 0.055 0.000 2.107 324 E HA -0.101 4.250 4.350 0.002 0.000 0.191 324 E C 1.886 178.450 176.600 -0.060 0.000 0.982 324 E CA 0.782 57.207 56.400 0.042 0.000 0.809 324 E CB 0.097 29.813 29.700 0.027 0.000 0.756 324 E HN 0.479 nan 8.360 nan 0.000 0.459 325 I N 0.826 121.326 120.570 -0.117 0.000 2.252 325 I HA -0.243 3.928 4.170 0.002 0.000 0.245 325 I C 2.274 178.259 176.117 -0.220 0.000 1.102 325 I CA 0.846 62.055 61.300 -0.151 0.000 1.385 325 I CB -0.115 37.805 38.000 -0.134 0.000 1.064 325 I HN 0.124 nan 8.210 nan 0.000 0.414 326 I N -0.078 120.291 120.570 -0.335 0.000 2.163 326 I HA -0.340 3.831 4.170 0.002 0.000 0.243 326 I C 2.384 178.262 176.117 -0.398 0.000 1.085 326 I CA 1.800 62.826 61.300 -0.456 0.000 1.347 326 I CB -0.367 37.209 38.000 -0.705 0.000 1.044 326 I HN 0.186 nan 8.210 nan 0.000 0.408 327 Y N 0.463 120.671 120.300 -0.153 0.000 2.314 327 Y HA -0.149 4.402 4.550 0.001 0.000 0.293 327 Y C 2.801 178.671 175.900 -0.050 0.000 1.129 327 Y CA 1.080 59.103 58.100 -0.129 0.000 1.201 327 Y CB -1.257 37.072 38.460 -0.218 0.000 0.999 327 Y HN 0.104 nan 8.280 nan 0.000 0.541 328 T N -0.154 114.416 114.554 0.026 0.000 2.777 328 T HA -0.175 4.176 4.350 0.002 0.000 0.266 328 T C 1.948 176.632 174.700 -0.026 0.000 1.040 328 T CA 1.526 63.602 62.100 -0.040 0.000 1.141 328 T CB -0.263 68.627 68.868 0.037 0.000 0.868 328 T HN 0.286 nan 8.240 nan 0.000 0.444 329 M N 0.262 119.825 119.600 -0.061 0.000 2.288 329 M HA 0.110 4.592 4.480 0.002 0.000 0.266 329 M C 2.181 178.451 176.300 -0.050 0.000 1.072 329 M CA 0.737 55.989 55.300 -0.081 0.000 1.132 329 M CB -0.346 32.102 32.600 -0.253 0.000 1.386 329 M HN 0.157 nan 8.290 nan 0.000 0.432 330 L N 1.007 122.197 121.223 -0.054 0.000 2.127 330 L HA -0.100 4.241 4.340 0.002 0.000 0.211 330 L C 2.445 179.322 176.870 0.012 0.000 1.089 330 L CA 1.862 56.684 54.840 -0.031 0.000 0.757 330 L CB -0.668 41.380 42.059 -0.019 0.000 0.899 330 L HN 0.203 nan 8.230 nan 0.000 0.434 331 A N -1.495 121.353 122.820 0.048 0.000 1.972 331 A HA -0.175 4.146 4.320 0.002 0.000 0.219 331 A C 2.367 180.008 177.584 0.094 0.000 1.169 331 A CA 1.790 53.861 52.037 0.058 0.000 0.635 331 A CB -0.826 18.189 19.000 0.026 0.000 0.810 331 A HN 0.535 nan 8.150 nan 0.000 0.446 332 S N -0.159 115.599 115.700 0.098 0.000 2.419 332 S HA -0.039 4.432 4.470 0.002 0.000 0.233 332 S C 1.399 176.058 174.600 0.099 0.000 1.016 332 S CA 1.256 59.520 58.200 0.107 0.000 0.974 332 S CB -0.310 62.949 63.200 0.099 0.000 0.786 332 S HN 0.570 nan 8.310 nan 0.000 0.492 333 L N 0.087 121.360 121.223 0.083 0.000 2.592 333 L HA 0.307 4.649 4.340 0.002 0.000 0.227 333 L C 0.273 177.236 176.870 0.155 0.000 1.127 333 L CA 0.102 55.007 54.840 0.109 0.000 0.884 333 L CB -0.396 41.706 42.059 0.072 0.000 1.065 333 L HN 0.243 nan 8.230 nan 0.000 0.457 334 M N 0.494 120.180 119.600 0.144 0.000 2.664 334 M HA 0.392 4.873 4.480 0.002 0.000 0.314 334 M C -0.747 175.701 176.300 0.246 0.000 1.200 334 M CA -0.589 54.837 55.300 0.210 0.000 0.916 334 M CB 2.102 34.772 32.600 0.117 0.000 1.717 334 M HN 0.025 nan 8.290 nan 0.000 0.470 335 N N -0.559 118.340 118.700 0.333 0.000 2.902 335 N HA 0.385 5.126 4.740 0.002 0.000 0.268 335 N C -0.345 175.332 175.510 0.279 0.000 1.450 335 N CA -0.911 52.292 53.050 0.256 0.000 0.819 335 N CB 0.648 39.266 38.487 0.219 0.000 1.540 335 N HN 0.299 nan 8.380 nan 0.000 0.545 336 K N -0.440 120.065 120.400 0.174 0.000 2.281 336 K HA -0.063 4.258 4.320 0.002 0.000 0.203 336 K C -0.164 176.452 176.600 0.027 0.000 1.046 336 K CA 1.237 57.586 56.287 0.103 0.000 0.938 336 K CB -0.322 32.214 32.500 0.060 0.000 0.737 336 K HN 0.581 nan 8.250 nan 0.000 0.458 337 D N -0.816 119.660 120.400 0.126 0.000 2.354 337 D HA 0.091 4.733 4.640 0.002 0.000 0.209 337 D C 1.076 177.448 176.300 0.120 0.000 1.015 337 D CA 0.484 54.559 54.000 0.125 0.000 0.867 337 D CB 0.918 41.853 40.800 0.225 0.000 0.933 337 D HN 0.249 nan 8.370 nan 0.000 0.520 338 G N -0.377 108.544 108.800 0.202 0.000 2.323 338 G HA2 0.332 4.293 3.960 0.002 0.000 0.291 338 G HA3 0.332 4.293 3.960 0.002 0.000 0.291 338 G C -2.103 172.815 174.900 0.030 0.000 1.278 338 G CA -0.280 44.741 45.100 -0.131 0.000 0.860 338 G HN 0.065 nan 8.290 nan 0.000 0.504 339 V N 0.194 119.865 119.914 -0.405 0.000 2.841 339 V HA 0.716 4.837 4.120 0.002 0.000 0.310 339 V C -0.351 175.676 176.094 -0.112 0.000 1.090 339 V CA -0.877 61.365 62.300 -0.097 0.000 0.930 339 V CB 1.583 33.384 31.823 -0.036 0.000 1.014 339 V HN 0.814 nan 8.190 nan 0.000 0.425 340 L N 6.712 128.042 121.223 0.179 0.000 2.426 340 L HA 0.496 4.837 4.340 0.002 0.000 0.271 340 L C 0.102 177.063 176.870 0.152 0.000 1.169 340 L CA 0.111 55.106 54.840 0.258 0.000 0.836 340 L CB 0.995 43.206 42.059 0.253 0.000 1.112 340 L HN 0.711 nan 8.230 nan 0.000 0.465 341 I N -0.821 119.863 120.570 0.190 0.000 3.042 341 I HA 0.493 4.664 4.170 0.002 0.000 0.310 341 I C 0.157 176.423 176.117 0.248 0.000 1.117 341 I CA -0.932 60.475 61.300 0.179 0.000 1.003 341 I CB 2.126 40.218 38.000 0.152 0.000 1.228 341 I HN 0.696 nan 8.210 nan 0.000 0.443 342 S N 0.875 116.735 115.700 0.267 0.000 3.310 342 S HA -0.224 4.247 4.470 0.002 0.000 0.381 342 S C 0.352 175.063 174.600 0.186 0.000 0.908 342 S CA 1.243 59.621 58.200 0.296 0.000 1.333 342 S CB -2.022 61.485 63.200 0.512 0.000 0.931 342 S HN 1.130 nan 8.310 nan 0.000 0.570 343 E N -0.422 119.861 120.200 0.137 0.000 3.065 343 E HA -0.261 4.090 4.350 0.002 0.000 0.277 343 E C 1.128 177.790 176.600 0.103 0.000 1.008 343 E CA 1.384 57.843 56.400 0.098 0.000 0.864 343 E CB -1.920 27.826 29.700 0.076 0.000 1.439 343 E HN 2.323 nan 8.360 nan 0.000 0.445 344 G N -0.422 108.460 108.800 0.136 0.000 2.175 344 G HA2 -0.387 3.574 3.960 0.002 0.000 0.244 344 G HA3 -0.387 3.574 3.960 0.002 0.000 0.244 344 G C 0.594 175.587 174.900 0.155 0.000 0.982 344 G CA 0.501 45.689 45.100 0.146 0.000 0.641 344 G HN 0.388 nan 8.290 nan 0.000 0.527 345 Q N -0.140 119.753 119.800 0.155 0.000 2.378 345 Q HA 0.337 4.678 4.340 0.002 0.000 0.205 345 Q C 1.518 177.656 176.000 0.230 0.000 0.954 345 Q CA 0.797 56.687 55.803 0.146 0.000 0.901 345 Q CB 0.418 29.203 28.738 0.079 0.000 0.981 345 Q HN 0.649 nan 8.270 nan 0.000 0.483 346 G N -0.065 108.914 108.800 0.297 0.000 2.630 346 G HA2 0.562 4.523 3.960 0.002 0.000 0.296 346 G HA3 0.562 4.523 3.960 0.002 0.000 0.296 346 G C -1.901 173.232 174.900 0.389 0.000 1.285 346 G CA -0.522 44.807 45.100 0.380 0.000 0.958 346 G HN 0.099 nan 8.290 nan 0.000 0.479 347 F N 0.703 120.760 119.950 0.178 0.000 2.653 347 F HA 0.617 5.146 4.527 0.003 0.000 0.327 347 F C -0.563 175.320 175.800 0.138 0.000 1.195 347 F CA -0.975 57.109 58.000 0.140 0.000 0.993 347 F CB 2.132 41.189 39.000 0.095 0.000 1.259 347 F HN 0.424 nan 8.300 nan 0.000 0.478 348 M N 5.914 125.365 119.600 -0.248 0.000 2.129 348 M HA 0.369 4.850 4.480 0.002 0.000 0.348 348 M C -0.372 175.775 176.300 -0.255 0.000 1.116 348 M CA -0.201 55.038 55.300 -0.102 0.000 1.022 348 M CB 1.182 33.819 32.600 0.061 0.000 1.599 348 M HN 0.693 nan 8.290 nan 0.000 0.449 349 T N 4.058 118.587 114.554 -0.042 0.000 2.946 349 T HA 0.019 4.370 4.350 0.002 0.000 0.311 349 T C 1.192 175.900 174.700 0.014 0.000 1.063 349 T CA 0.037 62.140 62.100 0.006 0.000 1.139 349 T CB 0.691 69.662 68.868 0.172 0.000 0.994 349 T HN 0.762 nan 8.240 nan 0.000 0.547 350 R N 1.509 121.905 120.500 -0.173 0.000 2.096 350 R HA -0.123 4.218 4.340 0.002 0.000 0.235 350 R C 1.977 178.171 176.300 -0.176 0.000 1.127 350 R CA 1.556 57.382 56.100 -0.457 0.000 0.968 350 R CB -0.037 29.671 30.300 -0.986 0.000 0.861 350 R HN 0.613 nan 8.270 nan 0.000 0.440 351 E N -0.168 120.000 120.200 -0.053 0.000 2.106 351 E HA -0.160 4.192 4.350 0.002 0.000 0.192 351 E C 1.458 178.122 176.600 0.106 0.000 0.984 351 E CA 1.105 57.520 56.400 0.024 0.000 0.806 351 E CB -0.310 29.425 29.700 0.057 0.000 0.750 351 E HN 0.337 nan 8.360 nan 0.000 0.458 352 F N 0.714 120.670 119.950 0.011 0.000 2.102 352 F HA -0.145 4.382 4.527 0.001 0.000 0.298 352 F C 1.702 177.522 175.800 0.033 0.000 1.105 352 F CA 1.403 59.416 58.000 0.022 0.000 1.239 352 F CB -0.442 38.569 39.000 0.020 0.000 0.991 352 F HN 0.013 nan 8.300 nan 0.000 0.474 353 L N 0.212 121.402 121.223 -0.054 0.000 2.079 353 L HA -0.252 4.089 4.340 0.002 0.000 0.210 353 L C 2.513 179.353 176.870 -0.050 0.000 1.081 353 L CA 1.877 56.659 54.840 -0.097 0.000 0.752 353 L CB -0.756 41.387 42.059 0.140 0.000 0.896 353 L HN 0.129 nan 8.230 nan 0.000 0.433 354 K N 0.082 120.480 120.400 -0.004 0.000 2.365 354 K HA -0.102 4.219 4.320 0.002 0.000 0.199 354 K C 1.905 178.497 176.600 -0.013 0.000 1.045 354 K CA 1.125 57.421 56.287 0.015 0.000 0.962 354 K CB 0.110 32.616 32.500 0.010 0.000 0.759 354 K HN 0.318 nan 8.250 nan 0.000 0.469 355 S N -0.055 115.608 115.700 -0.062 0.000 2.605 355 S HA 0.152 4.623 4.470 0.002 0.000 0.217 355 S C 0.614 175.154 174.600 -0.099 0.000 0.958 355 S CA -0.561 57.605 58.200 -0.057 0.000 0.919 355 S CB -0.266 62.921 63.200 -0.022 0.000 0.780 355 S HN 0.097 nan 8.310 nan 0.000 0.507 356 L N 1.696 122.846 121.223 -0.122 0.000 2.475 356 L HA 0.351 4.692 4.340 0.002 0.000 0.253 356 L C 1.230 178.119 176.870 0.032 0.000 1.198 356 L CA -0.941 53.844 54.840 -0.092 0.000 0.814 356 L CB 0.282 42.299 42.059 -0.070 0.000 1.134 356 L HN 0.253 nan 8.230 nan 0.000 0.478 357 R N 1.267 121.811 120.500 0.074 0.000 2.566 357 R HA -0.097 4.244 4.340 0.002 0.000 0.273 357 R C 0.867 177.266 176.300 0.165 0.000 0.981 357 R CA -0.309 55.871 56.100 0.134 0.000 1.091 357 R CB 0.508 30.922 30.300 0.190 0.000 0.924 357 R HN 0.545 nan 8.270 nan 0.000 0.411 358 K N 3.896 124.342 120.400 0.077 0.000 2.163 358 K HA -0.249 4.072 4.320 0.002 0.000 0.222 358 K C -0.766 175.826 176.600 -0.013 0.000 0.990 358 K CA 2.610 58.910 56.287 0.022 0.000 0.959 358 K CB -1.896 30.602 32.500 -0.003 0.000 0.882 358 K HN 0.655 nan 8.250 nan 0.000 0.472 359 P HA -0.096 nan 4.420 nan 0.000 0.214 359 P C 1.731 178.936 177.300 -0.158 0.000 1.162 359 P CA 1.440 64.403 63.100 -0.228 0.000 0.871 359 P CB -0.265 31.188 31.700 -0.411 0.000 0.783 360 F N 0.974 121.010 119.950 0.144 0.000 2.216 360 F HA 0.024 4.552 4.527 0.001 0.000 0.300 360 F C 2.726 178.651 175.800 0.208 0.000 1.085 360 F CA 1.408 59.606 58.000 0.331 0.000 1.326 360 F CB -1.882 37.241 39.000 0.205 0.000 1.027 360 F HN -0.029 nan 8.300 nan 0.000 0.497 361 G N 0.220 109.173 108.800 0.255 0.000 2.516 361 G HA2 -0.265 3.696 3.960 0.002 0.000 0.221 361 G HA3 -0.265 3.696 3.960 0.002 0.000 0.221 361 G C 0.429 175.394 174.900 0.108 0.000 1.107 361 G CA 1.424 46.602 45.100 0.130 0.000 0.747 361 G HN 0.516 nan 8.290 nan 0.000 0.567 362 D N -1.916 118.531 120.400 0.079 0.000 2.571 362 D HA 0.200 4.841 4.640 0.002 0.000 0.239 362 D C 1.091 177.407 176.300 0.026 0.000 1.267 362 D CA -0.722 53.298 54.000 0.034 0.000 0.823 362 D CB -0.318 40.454 40.800 -0.046 0.000 1.056 362 D HN 0.141 nan 8.370 nan 0.000 0.494 363 F N 0.747 120.754 119.950 0.094 0.000 2.206 363 F HA 0.063 4.590 4.527 0.001 0.000 0.298 363 F C 1.984 177.864 175.800 0.134 0.000 1.090 363 F CA 1.081 59.153 58.000 0.119 0.000 1.323 363 F CB 0.097 39.219 39.000 0.204 0.000 1.028 363 F HN -0.016 nan 8.300 nan 0.000 0.492 364 M N -1.286 118.523 119.600 0.348 0.000 2.534 364 M HA 0.009 4.490 4.480 0.002 0.000 0.263 364 M C 1.941 178.418 176.300 0.295 0.000 1.152 364 M CA 0.602 56.053 55.300 0.252 0.000 1.145 364 M CB -0.800 31.951 32.600 0.252 0.000 1.333 364 M HN -0.005 nan 8.290 nan 0.000 0.477 365 E N 1.887 122.276 120.200 0.315 0.000 2.086 365 E HA -0.178 4.173 4.350 0.002 0.000 0.205 365 E C -0.921 175.824 176.600 0.241 0.000 1.027 365 E CA 2.231 58.815 56.400 0.307 0.000 0.830 365 E CB -1.265 28.528 29.700 0.155 0.000 0.751 365 E HN 0.252 nan 8.360 nan 0.000 0.456 366 P HA -0.160 nan 4.420 nan 0.000 0.220 366 P C 0.656 178.006 177.300 0.084 0.000 1.148 366 P CA 1.368 64.515 63.100 0.079 0.000 0.803 366 P CB 0.064 31.765 31.700 0.002 0.000 0.782 367 K N -0.682 119.748 120.400 0.049 0.000 2.103 367 K HA -0.027 4.294 4.320 0.002 0.000 0.204 367 K C 2.137 178.776 176.600 0.065 0.000 1.052 367 K CA 0.980 57.270 56.287 0.006 0.000 0.945 367 K CB -1.186 31.254 32.500 -0.101 0.000 0.722 367 K HN 0.196 nan 8.250 nan 0.000 0.443 368 F N 2.354 122.375 119.950 0.119 0.000 2.102 368 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 368 F C 2.362 178.217 175.800 0.091 0.000 1.105 368 F CA 1.293 59.351 58.000 0.097 0.000 1.239 368 F CB -0.421 38.623 39.000 0.074 0.000 0.991 368 F HN 0.131 nan 8.300 nan 0.000 0.474 369 E N -0.646 119.727 120.200 0.289 0.000 2.085 369 E HA -0.267 4.085 4.350 0.002 0.000 0.194 369 E C 2.079 178.792 176.600 0.188 0.000 0.994 369 E CA 1.593 58.111 56.400 0.195 0.000 0.801 369 E CB -0.489 29.304 29.700 0.156 0.000 0.743 369 E HN 0.445 nan 8.360 nan 0.000 0.453 370 F N 1.473 121.464 119.950 0.068 0.000 2.163 370 F HA -0.054 4.475 4.527 0.005 0.000 0.297 370 F C 2.194 178.060 175.800 0.110 0.000 1.094 370 F CA 1.241 59.276 58.000 0.058 0.000 1.290 370 F CB -0.456 38.536 39.000 -0.015 0.000 1.017 370 F HN -0.076 nan 8.300 nan 0.000 0.483 371 A N 0.425 123.160 122.820 -0.142 0.000 1.883 371 A HA -0.168 4.153 4.320 0.002 0.000 0.217 371 A C 2.299 179.833 177.584 -0.084 0.000 1.186 371 A CA 2.354 54.278 52.037 -0.188 0.000 0.624 371 A CB -1.504 17.504 19.000 0.013 0.000 0.822 371 A HN 0.298 nan 8.150 nan 0.000 0.444 372 V N 0.122 120.048 119.914 0.020 0.000 2.407 372 V HA -0.286 3.835 4.120 0.002 0.000 0.248 372 V C 2.413 178.497 176.094 -0.017 0.000 1.055 372 V CA 2.413 64.734 62.300 0.034 0.000 1.049 372 V CB -0.726 31.141 31.823 0.073 0.000 0.662 372 V HN 0.578 nan 8.190 nan 0.000 0.455 373 K N -0.775 119.600 120.400 -0.043 0.000 2.044 373 K HA -0.073 4.248 4.320 0.002 0.000 0.204 373 K C 2.123 178.662 176.600 -0.102 0.000 1.049 373 K CA 1.415 57.674 56.287 -0.047 0.000 0.945 373 K CB -0.330 32.171 32.500 0.003 0.000 0.724 373 K HN 0.376 nan 8.250 nan 0.000 0.440 374 F N 3.048 122.755 119.950 -0.405 0.000 2.134 374 F HA -0.173 4.356 4.527 0.002 0.000 0.299 374 F C 1.662 177.304 175.800 -0.264 0.000 1.097 374 F CA 1.424 59.159 58.000 -0.442 0.000 1.264 374 F CB -0.148 38.314 39.000 -0.897 0.000 1.001 374 F HN 0.015 nan 8.300 nan 0.000 0.479 375 N N 0.622 119.269 118.700 -0.089 0.000 2.364 375 N HA -0.105 4.636 4.740 0.002 0.000 0.183 375 N C 1.847 177.279 175.510 -0.130 0.000 1.022 375 N CA 1.051 54.050 53.050 -0.085 0.000 0.883 375 N CB -0.651 37.840 38.487 0.007 0.000 0.965 375 N HN 0.394 nan 8.380 nan 0.000 0.438 376 A N 0.585 123.325 122.820 -0.132 0.000 2.125 376 A HA -0.013 4.309 4.320 0.002 0.000 0.219 376 A C 2.110 179.598 177.584 -0.159 0.000 1.156 376 A CA 0.602 52.572 52.037 -0.111 0.000 0.671 376 A CB -0.501 18.449 19.000 -0.083 0.000 0.794 376 A HN 0.237 nan 8.150 nan 0.000 0.459 377 L N -1.018 120.041 121.223 -0.273 0.000 2.376 377 L HA -0.063 4.278 4.340 0.002 0.000 0.219 377 L C 0.252 176.963 176.870 -0.266 0.000 1.133 377 L CA 0.656 55.299 54.840 -0.328 0.000 0.816 377 L CB -0.623 41.109 42.059 -0.544 0.000 0.933 377 L HN 0.483 nan 8.230 nan 0.000 0.449 378 E N 0.689 120.773 120.200 -0.193 0.000 2.320 378 E HA -0.208 4.144 4.350 0.002 0.000 0.234 378 E C -0.382 176.204 176.600 -0.023 0.000 1.183 378 E CA 0.042 56.398 56.400 -0.074 0.000 0.713 378 E CB -1.756 27.944 29.700 0.001 0.000 1.226 378 E HN 0.444 nan 8.360 nan 0.000 0.382 379 L N 1.214 122.354 121.223 -0.139 0.000 2.375 379 L HA 0.292 4.633 4.340 0.002 0.000 0.271 379 L C 0.934 177.808 176.870 0.007 0.000 1.107 379 L CA -0.455 54.331 54.840 -0.090 0.000 0.806 379 L CB 0.479 42.407 42.059 -0.219 0.000 1.146 379 L HN 0.148 nan 8.230 nan 0.000 0.447 380 D N -0.812 119.608 120.400 0.033 0.000 2.569 380 D HA 0.140 4.781 4.640 0.002 0.000 0.266 380 D C 0.290 176.577 176.300 -0.022 0.000 1.164 380 D CA -0.642 53.366 54.000 0.013 0.000 1.071 380 D CB 0.660 41.448 40.800 -0.019 0.000 1.183 380 D HN 0.340 nan 8.370 nan 0.000 0.613 381 D N -0.580 119.821 120.400 0.002 0.000 2.149 381 D HA -0.169 4.472 4.640 0.002 0.000 0.198 381 D C 1.976 178.097 176.300 -0.297 0.000 0.990 381 D CA 1.984 55.965 54.000 -0.032 0.000 0.839 381 D CB -0.256 40.773 40.800 0.382 0.000 0.948 381 D HN 0.505 nan 8.370 nan 0.000 0.460 382 S N 0.843 116.249 115.700 -0.491 0.000 2.399 382 S HA -0.151 4.320 4.470 0.002 0.000 0.231 382 S C 1.468 175.918 174.600 -0.250 0.000 1.022 382 S CA 0.961 58.778 58.200 -0.637 0.000 0.983 382 S CB -0.053 62.682 63.200 -0.775 0.000 0.803 382 S HN 0.115 nan 8.310 nan 0.000 0.480 383 D N 2.090 122.400 120.400 -0.151 0.000 2.110 383 D HA 0.071 4.712 4.640 0.002 0.000 0.202 383 D C 2.087 178.392 176.300 0.008 0.000 0.975 383 D CA 0.948 54.923 54.000 -0.041 0.000 0.839 383 D CB -0.502 40.285 40.800 -0.022 0.000 0.996 383 D HN 0.357 nan 8.370 nan 0.000 0.464 384 L N 1.172 122.379 121.223 -0.027 0.000 2.079 384 L HA -0.188 4.153 4.340 0.002 0.000 0.210 384 L C 2.600 179.442 176.870 -0.046 0.000 1.081 384 L CA 1.126 56.003 54.840 0.062 0.000 0.752 384 L CB -0.465 41.623 42.059 0.048 0.000 0.896 384 L HN -0.026 nan 8.230 nan 0.000 0.433 385 A N 0.315 122.929 122.820 -0.343 0.000 1.902 385 A HA -0.184 4.138 4.320 0.002 0.000 0.217 385 A C 2.140 179.811 177.584 0.144 0.000 1.181 385 A CA 1.569 53.470 52.037 -0.228 0.000 0.623 385 A CB -0.458 18.418 19.000 -0.207 0.000 0.818 385 A HN 0.322 nan 8.150 nan 0.000 0.443 386 I N -1.691 118.963 120.570 0.139 0.000 2.353 386 I HA -0.111 4.060 4.170 0.002 0.000 0.248 386 I C 2.313 178.581 176.117 0.252 0.000 1.119 386 I CA 0.989 62.410 61.300 0.201 0.000 1.417 386 I CB -1.619 36.480 38.000 0.164 0.000 1.078 386 I HN 0.393 nan 8.210 nan 0.000 0.421 387 F N 2.324 122.344 119.950 0.117 0.000 2.134 387 F HA -0.164 4.365 4.527 0.002 0.000 0.299 387 F C 2.405 178.295 175.800 0.150 0.000 1.097 387 F CA 1.465 59.551 58.000 0.143 0.000 1.264 387 F CB -0.481 38.611 39.000 0.152 0.000 1.001 387 F HN -0.096 nan 8.300 nan 0.000 0.479 388 I N 0.124 120.705 120.570 0.017 0.000 2.286 388 I HA -0.298 3.873 4.170 0.002 0.000 0.248 388 I C 2.614 178.763 176.117 0.053 0.000 1.115 388 I CA 1.202 62.467 61.300 -0.058 0.000 1.392 388 I CB -0.793 37.243 38.000 0.059 0.000 1.065 388 I HN 0.236 nan 8.210 nan 0.000 0.418 389 A N 0.083 123.021 122.820 0.197 0.000 1.930 389 A HA -0.119 4.202 4.320 0.002 0.000 0.217 389 A C 2.426 180.053 177.584 0.071 0.000 1.175 389 A CA 1.395 53.536 52.037 0.173 0.000 0.627 389 A CB -0.821 18.297 19.000 0.197 0.000 0.815 389 A HN 0.221 nan 8.150 nan 0.000 0.443 390 V N 0.691 120.632 119.914 0.045 0.000 2.295 390 V HA -0.250 3.872 4.120 0.002 0.000 0.246 390 V C 2.449 178.518 176.094 -0.042 0.000 1.049 390 V CA 1.771 64.092 62.300 0.035 0.000 1.024 390 V CB -0.629 31.250 31.823 0.094 0.000 0.648 390 V HN 0.513 nan 8.190 nan 0.000 0.447 391 I N -0.126 120.331 120.570 -0.188 0.000 2.151 391 I HA -0.269 3.903 4.170 0.002 0.000 0.243 391 I C 2.349 178.436 176.117 -0.050 0.000 1.080 391 I CA 2.001 63.191 61.300 -0.184 0.000 1.339 391 I CB -1.016 36.796 38.000 -0.313 0.000 1.039 391 I HN 0.280 nan 8.210 nan 0.000 0.409 392 I N 0.136 120.696 120.570 -0.017 0.000 2.226 392 I HA -0.227 3.944 4.170 0.002 0.000 0.245 392 I C 1.227 177.402 176.117 0.097 0.000 1.100 392 I CA 0.830 62.153 61.300 0.037 0.000 1.374 392 I CB -0.226 37.772 38.000 -0.004 0.000 1.057 392 I HN 0.078 nan 8.210 nan 0.000 0.413 393 L N 2.059 123.338 121.223 0.094 0.000 2.727 393 L HA 0.151 4.492 4.340 0.002 0.000 0.237 393 L C 0.064 176.977 176.870 0.073 0.000 1.370 393 L CA 0.490 55.400 54.840 0.115 0.000 1.248 393 L CB -1.005 41.127 42.059 0.122 0.000 1.556 393 L HN 0.078 nan 8.230 nan 0.000 0.420 394 S N 0.342 116.077 115.700 0.058 0.000 2.399 394 S HA 0.266 4.737 4.470 0.002 0.000 0.301 394 S C 1.442 176.053 174.600 0.018 0.000 1.093 394 S CA -0.393 57.825 58.200 0.030 0.000 1.077 394 S CB 1.422 64.630 63.200 0.015 0.000 0.980 394 S HN 0.638 nan 8.310 nan 0.000 0.494 395 G N 1.690 110.499 108.800 0.015 0.000 2.708 395 G HA2 -0.061 3.900 3.960 0.002 0.000 0.210 395 G HA3 -0.061 3.900 3.960 0.002 0.000 0.210 395 G C 0.109 174.997 174.900 -0.020 0.000 1.141 395 G CA 0.149 45.251 45.100 0.003 0.000 0.788 395 G HN 0.570 nan 8.290 nan 0.000 0.531 396 D N -0.113 120.266 120.400 -0.034 0.000 2.525 396 D HA 0.160 4.802 4.640 0.002 0.000 0.229 396 D C 0.687 176.914 176.300 -0.122 0.000 1.202 396 D CA -0.317 53.648 54.000 -0.060 0.000 0.828 396 D CB 0.471 41.245 40.800 -0.044 0.000 1.008 396 D HN -0.043 nan 8.370 nan 0.000 0.493 397 R N 1.174 121.583 120.500 -0.152 0.000 2.441 397 R HA 0.340 4.681 4.340 0.002 0.000 0.284 397 R C -2.401 173.698 176.300 -0.336 0.000 1.070 397 R CA -2.139 53.758 56.100 -0.337 0.000 1.047 397 R CB -0.475 29.669 30.300 -0.260 0.000 1.016 397 R HN -0.023 nan 8.270 nan 0.000 0.477 398 P HA 0.066 nan 4.420 nan 0.000 0.267 398 P C 0.565 177.820 177.300 -0.075 0.000 1.205 398 P CA 0.703 63.656 63.100 -0.245 0.000 0.765 398 P CB 0.548 32.122 31.700 -0.210 0.000 0.828 399 G N 2.080 110.870 108.800 -0.017 0.000 2.157 399 G HA2 -0.241 3.720 3.960 0.002 0.000 0.248 399 G HA3 -0.241 3.720 3.960 0.002 0.000 0.248 399 G C -0.006 174.906 174.900 0.020 0.000 0.979 399 G CA -0.493 44.624 45.100 0.028 0.000 0.650 399 G HN 0.453 nan 8.290 nan 0.000 0.529 400 L N 0.703 121.924 121.223 -0.004 0.000 2.455 400 L HA 0.281 4.622 4.340 0.002 0.000 0.272 400 L C 2.088 178.956 176.870 -0.004 0.000 1.174 400 L CA -0.487 54.352 54.840 -0.002 0.000 0.869 400 L CB 0.642 42.693 42.059 -0.014 0.000 1.130 400 L HN 0.114 nan 8.230 nan 0.000 0.474 401 L N 2.739 123.959 121.223 -0.004 0.000 2.071 401 L HA -0.013 4.329 4.340 0.002 0.000 0.201 401 L C 0.486 177.349 176.870 -0.012 0.000 1.076 401 L CA 1.115 55.950 54.840 -0.007 0.000 0.755 401 L CB -0.132 41.921 42.059 -0.009 0.000 0.915 401 L HN 0.679 nan 8.230 nan 0.000 0.445 402 N N -0.407 118.283 118.700 -0.017 0.000 2.707 402 N HA 0.179 4.920 4.740 0.002 0.000 0.235 402 N C 0.615 176.116 175.510 -0.016 0.000 1.028 402 N CA -0.354 52.686 53.050 -0.018 0.000 0.906 402 N CB 1.986 40.458 38.487 -0.024 0.000 1.131 402 N HN -0.111 nan 8.380 nan 0.000 0.509 403 V N 1.711 121.618 119.914 -0.011 0.000 2.548 403 V HA -0.203 3.919 4.120 0.002 0.000 0.249 403 V C 2.443 178.535 176.094 -0.002 0.000 1.055 403 V CA 1.438 63.734 62.300 -0.007 0.000 1.065 403 V CB -0.307 31.511 31.823 -0.008 0.000 0.681 403 V HN 0.642 nan 8.190 nan 0.000 0.462 404 K N 0.759 121.157 120.400 -0.003 0.000 2.002 404 K HA -0.153 4.169 4.320 0.002 0.000 0.209 404 K C -0.006 176.596 176.600 0.002 0.000 1.048 404 K CA 1.946 58.233 56.287 0.001 0.000 0.930 404 K CB -1.179 31.320 32.500 -0.000 0.000 0.714 404 K HN 0.425 nan 8.250 nan 0.000 0.438 405 P HA -0.157 nan 4.420 nan 0.000 0.218 405 P C 1.599 178.900 177.300 0.002 0.000 1.149 405 P CA 1.337 64.433 63.100 -0.006 0.000 0.817 405 P CB -0.096 31.592 31.700 -0.020 0.000 0.785 406 I N 0.423 120.994 120.570 0.002 0.000 2.202 406 I HA -0.196 3.975 4.170 0.002 0.000 0.242 406 I C 2.481 178.619 176.117 0.034 0.000 1.091 406 I CA 1.519 62.830 61.300 0.018 0.000 1.368 406 I CB -0.648 37.361 38.000 0.015 0.000 1.058 406 I HN -0.025 nan 8.210 nan 0.000 0.410 407 E N 0.590 120.806 120.200 0.026 0.000 2.204 407 E HA -0.197 4.154 4.350 0.002 0.000 0.194 407 E C 1.513 178.135 176.600 0.037 0.000 0.989 407 E CA 0.911 57.331 56.400 0.033 0.000 0.824 407 E CB -0.086 29.629 29.700 0.025 0.000 0.756 407 E HN 0.473 nan 8.360 nan 0.000 0.477 408 D N 0.837 121.255 120.400 0.030 0.000 2.144 408 D HA -0.103 4.538 4.640 0.002 0.000 0.200 408 D C 1.961 178.285 176.300 0.040 0.000 0.978 408 D CA 0.820 54.839 54.000 0.030 0.000 0.833 408 D CB -0.023 40.789 40.800 0.020 0.000 0.961 408 D HN 0.220 nan 8.370 nan 0.000 0.470 409 I N 0.532 121.129 120.570 0.045 0.000 2.233 409 I HA -0.207 3.964 4.170 0.002 0.000 0.243 409 I C 2.608 178.769 176.117 0.073 0.000 1.093 409 I CA 0.754 62.089 61.300 0.059 0.000 1.380 409 I CB -0.189 37.854 38.000 0.072 0.000 1.067 409 I HN -0.064 nan 8.210 nan 0.000 0.413 410 Q N 0.758 120.603 119.800 0.074 0.000 2.135 410 Q HA -0.249 4.093 4.340 0.002 0.000 0.204 410 Q C 1.641 177.697 176.000 0.093 0.000 0.981 410 Q CA 1.739 57.593 55.803 0.085 0.000 0.856 410 Q CB 0.033 28.817 28.738 0.076 0.000 0.902 410 Q HN 0.477 nan 8.270 nan 0.000 0.425 411 D N -0.169 120.278 120.400 0.079 0.000 2.144 411 D HA -0.163 4.478 4.640 0.002 0.000 0.199 411 D C 1.418 177.766 176.300 0.079 0.000 0.984 411 D CA 0.938 54.987 54.000 0.082 0.000 0.834 411 D CB -0.424 40.414 40.800 0.062 0.000 0.955 411 D HN 0.392 nan 8.370 nan 0.000 0.465 412 N N 0.178 118.918 118.700 0.068 0.000 2.142 412 N HA -0.080 4.661 4.740 0.002 0.000 0.186 412 N C 2.012 177.566 175.510 0.073 0.000 1.023 412 N CA 0.329 53.415 53.050 0.060 0.000 0.852 412 N CB 0.063 38.581 38.487 0.052 0.000 0.998 412 N HN 0.066 nan 8.380 nan 0.000 0.424 413 L N 0.824 122.103 121.223 0.093 0.000 2.083 413 L HA -0.153 4.188 4.340 0.002 0.000 0.209 413 L C 2.272 179.223 176.870 0.136 0.000 1.083 413 L CA 0.760 55.669 54.840 0.114 0.000 0.752 413 L CB -0.358 41.775 42.059 0.123 0.000 0.899 413 L HN 0.255 nan 8.230 nan 0.000 0.433 414 L N -0.833 120.486 121.223 0.160 0.000 2.093 414 L HA -0.217 4.124 4.340 0.002 0.000 0.208 414 L C 2.703 179.631 176.870 0.096 0.000 1.085 414 L CA 1.211 56.197 54.840 0.243 0.000 0.755 414 L CB -0.434 41.807 42.059 0.304 0.000 0.904 414 L HN 0.313 nan 8.230 nan 0.000 0.435 415 Q N -0.404 119.426 119.800 0.050 0.000 2.124 415 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 415 Q C 2.435 178.398 176.000 -0.062 0.000 0.977 415 Q CA 1.551 57.337 55.803 -0.028 0.000 0.850 415 Q CB -0.247 28.492 28.738 0.003 0.000 0.901 415 Q HN 0.576 nan 8.270 nan 0.000 0.429 416 A N 0.853 123.671 122.820 -0.004 0.000 1.873 416 A HA -0.167 4.154 4.320 0.002 0.000 0.215 416 A C 2.035 179.608 177.584 -0.019 0.000 1.186 416 A CA 1.083 53.123 52.037 0.005 0.000 0.616 416 A CB -0.631 18.402 19.000 0.055 0.000 0.823 416 A HN 0.337 nan 8.150 nan 0.000 0.442 417 L N 0.337 121.568 121.223 0.012 0.000 2.012 417 L HA -0.181 4.160 4.340 0.002 0.000 0.210 417 L C 2.301 179.064 176.870 -0.179 0.000 1.073 417 L CA 2.779 57.637 54.840 0.029 0.000 0.748 417 L CB -0.772 41.429 42.059 0.236 0.000 0.891 417 L HN 0.640 nan 8.230 nan 0.000 0.431 418 E N -0.884 119.001 120.200 -0.525 0.000 2.058 418 E HA -0.280 4.071 4.350 0.002 0.000 0.194 418 E C 2.213 178.595 176.600 -0.364 0.000 0.997 418 E CA 1.648 57.533 56.400 -0.860 0.000 0.801 418 E CB -0.311 28.738 29.700 -1.086 0.000 0.746 418 E HN 0.417 nan 8.360 nan 0.000 0.450 419 L N 1.335 122.423 121.223 -0.226 0.000 2.046 419 L HA -0.200 4.141 4.340 0.002 0.000 0.208 419 L C 2.482 179.303 176.870 -0.081 0.000 1.077 419 L CA 2.121 56.887 54.840 -0.122 0.000 0.747 419 L CB -0.789 41.223 42.059 -0.078 0.000 0.896 419 L HN 0.210 nan 8.230 nan 0.000 0.432 420 Q N -0.407 119.352 119.800 -0.068 0.000 2.084 420 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 420 Q C 2.058 178.055 176.000 -0.005 0.000 0.978 420 Q CA 2.133 57.917 55.803 -0.032 0.000 0.844 420 Q CB -0.508 28.220 28.738 -0.015 0.000 0.898 420 Q HN 0.619 nan 8.270 nan 0.000 0.426 421 L N 0.066 121.277 121.223 -0.021 0.000 2.156 421 L HA -0.080 4.261 4.340 0.002 0.000 0.208 421 L C 2.578 179.472 176.870 0.041 0.000 1.095 421 L CA 1.391 56.249 54.840 0.030 0.000 0.770 421 L CB -0.503 41.545 42.059 -0.019 0.000 0.914 421 L HN 0.259 nan 8.230 nan 0.000 0.439 422 K N 0.813 121.199 120.400 -0.023 0.000 2.097 422 K HA -0.140 4.181 4.320 0.002 0.000 0.205 422 K C 2.079 178.675 176.600 -0.005 0.000 1.050 422 K CA 1.168 57.445 56.287 -0.017 0.000 0.938 422 K CB 0.067 32.538 32.500 -0.050 0.000 0.718 422 K HN 0.251 nan 8.250 nan 0.000 0.442 423 L N 0.419 121.632 121.223 -0.015 0.000 2.162 423 L HA -0.059 4.282 4.340 0.002 0.000 0.205 423 L C 2.156 179.002 176.870 -0.039 0.000 1.086 423 L CA 0.778 55.603 54.840 -0.026 0.000 0.778 423 L CB -0.323 41.717 42.059 -0.031 0.000 0.928 423 L HN 0.212 nan 8.230 nan 0.000 0.446 424 N N -0.708 117.976 118.700 -0.026 0.000 2.416 424 N HA -0.095 4.646 4.740 0.002 0.000 0.177 424 N C 0.129 175.467 175.510 -0.287 0.000 1.036 424 N CA 0.836 53.815 53.050 -0.118 0.000 0.901 424 N CB 0.185 38.638 38.487 -0.057 0.000 0.976 424 N HN 0.319 nan 8.380 nan 0.000 0.444 425 H N -1.746 117.291 119.070 -0.055 0.000 2.511 425 H HA 0.309 4.870 4.556 0.010 0.000 0.228 425 H C -1.938 173.366 175.328 -0.040 0.000 1.424 425 H CA -1.400 54.619 56.048 -0.049 0.000 1.321 425 H CB 1.345 31.073 29.762 -0.056 0.000 1.720 425 H HN 0.151 nan 8.280 nan 0.000 0.512 426 P HA -0.232 nan 4.420 nan 0.000 0.217 426 P C 1.476 178.787 177.300 0.018 0.000 1.148 426 P CA 1.333 64.440 63.100 0.012 0.000 0.834 426 P CB 0.453 32.146 31.700 -0.012 0.000 0.783 427 E N -0.933 119.281 120.200 0.023 0.000 2.463 427 E HA 0.066 4.417 4.350 0.002 0.000 0.193 427 E C 0.030 176.645 176.600 0.026 0.000 1.041 427 E CA 0.112 56.523 56.400 0.018 0.000 0.879 427 E CB -0.485 29.219 29.700 0.007 0.000 0.997 427 E HN -0.035 nan 8.360 nan 0.000 0.478 428 S N 0.874 116.601 115.700 0.045 0.000 2.488 428 S HA 0.256 4.727 4.470 0.002 0.000 0.310 428 S C -0.487 174.117 174.600 0.006 0.000 1.093 428 S CA -0.449 57.764 58.200 0.021 0.000 1.129 428 S CB 0.255 63.465 63.200 0.017 0.000 0.989 428 S HN 0.199 nan 8.310 nan 0.000 0.479 429 S N 3.370 119.071 115.700 0.003 0.000 2.525 429 S HA 0.143 4.614 4.470 0.002 0.000 0.285 429 S C 0.655 175.258 174.600 0.006 0.000 1.283 429 S CA 0.422 58.626 58.200 0.007 0.000 1.072 429 S CB 0.023 63.226 63.200 0.005 0.000 0.867 429 S HN 0.910 nan 8.310 nan 0.000 0.492 430 Q N 2.446 122.261 119.800 0.025 0.000 2.494 430 Q HA -0.180 4.162 4.340 0.002 0.000 0.266 430 Q C 0.426 176.442 176.000 0.026 0.000 1.053 430 Q CA 0.853 56.681 55.803 0.040 0.000 1.029 430 Q CB -1.940 26.810 28.738 0.020 0.000 1.423 430 Q HN 0.781 nan 8.270 nan 0.000 0.516 431 L N -0.553 120.675 121.223 0.008 0.000 2.043 431 L HA -0.100 4.241 4.340 0.002 0.000 0.212 431 L C 1.635 178.510 176.870 0.009 0.000 1.075 431 L CA 2.597 57.406 54.840 -0.052 0.000 0.752 431 L CB -0.635 41.347 42.059 -0.128 0.000 0.891 431 L HN 0.527 nan 8.230 nan 0.000 0.432 432 F N 0.543 120.439 119.950 -0.090 0.000 2.065 432 F HA -0.297 4.231 4.527 0.001 0.000 0.298 432 F C 2.345 178.125 175.800 -0.035 0.000 1.112 432 F CA 1.826 59.793 58.000 -0.055 0.000 1.212 432 F CB -1.078 37.910 39.000 -0.019 0.000 0.975 432 F HN 0.184 nan 8.300 nan 0.000 0.476 433 A N 0.363 123.144 122.820 -0.066 0.000 1.902 433 A HA -0.182 4.139 4.320 0.002 0.000 0.217 433 A C 2.268 179.774 177.584 -0.130 0.000 1.181 433 A CA 1.691 53.626 52.037 -0.170 0.000 0.623 433 A CB -0.614 18.351 19.000 -0.059 0.000 0.818 433 A HN 0.315 nan 8.150 nan 0.000 0.443 434 K N -0.588 119.760 120.400 -0.086 0.000 2.063 434 K HA -0.129 4.192 4.320 0.002 0.000 0.208 434 K C 1.883 178.416 176.600 -0.112 0.000 1.048 434 K CA 1.298 57.533 56.287 -0.086 0.000 0.928 434 K CB -0.873 31.571 32.500 -0.093 0.000 0.713 434 K HN 0.464 nan 8.250 nan 0.000 0.442 435 L N 1.262 122.386 121.223 -0.165 0.000 2.027 435 L HA -0.069 4.272 4.340 0.002 0.000 0.206 435 L C 2.105 178.902 176.870 -0.122 0.000 1.074 435 L CA 1.341 56.039 54.840 -0.237 0.000 0.745 435 L CB -0.563 41.294 42.059 -0.337 0.000 0.898 435 L HN 0.052 nan 8.230 nan 0.000 0.433 436 L N -0.806 120.344 121.223 -0.122 0.000 2.127 436 L HA -0.247 4.094 4.340 0.002 0.000 0.211 436 L C 2.606 179.495 176.870 0.032 0.000 1.089 436 L CA 1.292 56.110 54.840 -0.036 0.000 0.757 436 L CB -0.604 41.311 42.059 -0.239 0.000 0.899 436 L HN 0.432 nan 8.230 nan 0.000 0.434 437 Q N -0.395 119.405 119.800 -0.001 0.000 2.230 437 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 437 Q C 1.979 178.039 176.000 0.101 0.000 0.963 437 Q CA 0.692 56.515 55.803 0.033 0.000 0.866 437 Q CB -0.004 28.740 28.738 0.010 0.000 0.931 437 Q HN 0.325 nan 8.270 nan 0.000 0.452 438 K N 0.685 121.176 120.400 0.151 0.000 2.360 438 K HA -0.047 4.274 4.320 0.002 0.000 0.201 438 K C 1.750 178.525 176.600 0.291 0.000 1.046 438 K CA 0.858 57.320 56.287 0.293 0.000 0.945 438 K CB -0.133 32.637 32.500 0.451 0.000 0.750 438 K HN 0.353 nan 8.250 nan 0.000 0.464 439 M N -0.252 119.504 119.600 0.260 0.000 2.358 439 M HA -0.141 4.340 4.480 0.002 0.000 0.264 439 M C 2.072 178.431 176.300 0.099 0.000 1.064 439 M CA 1.277 56.707 55.300 0.216 0.000 1.093 439 M CB -0.339 32.378 32.600 0.196 0.000 1.401 439 M HN 0.027 nan 8.290 nan 0.000 0.440 440 T N -0.088 114.516 114.554 0.083 0.000 2.978 440 T HA -0.093 4.258 4.350 0.002 0.000 0.262 440 T C 1.324 176.032 174.700 0.013 0.000 1.063 440 T CA 1.045 63.170 62.100 0.041 0.000 1.140 440 T CB -0.088 68.803 68.868 0.039 0.000 0.886 440 T HN 0.358 nan 8.240 nan 0.000 0.470 441 D N 1.008 121.428 120.400 0.034 0.000 2.144 441 D HA -0.024 4.617 4.640 0.002 0.000 0.200 441 D C 2.134 178.294 176.300 -0.233 0.000 0.978 441 D CA 0.827 54.812 54.000 -0.024 0.000 0.833 441 D CB -0.038 40.853 40.800 0.151 0.000 0.961 441 D HN 0.401 nan 8.370 nan 0.000 0.470 442 L N 0.718 121.778 121.223 -0.271 0.000 2.017 442 L HA -0.153 4.188 4.340 0.002 0.000 0.208 442 L C 2.705 179.473 176.870 -0.170 0.000 1.073 442 L CA 0.906 55.538 54.840 -0.346 0.000 0.745 442 L CB -0.346 41.599 42.059 -0.189 0.000 0.894 442 L HN -0.092 nan 8.230 nan 0.000 0.432 443 R N 0.180 120.637 120.500 -0.071 0.000 2.096 443 R HA -0.179 4.162 4.340 0.002 0.000 0.240 443 R C 2.291 178.563 176.300 -0.045 0.000 1.139 443 R CA 1.402 57.489 56.100 -0.022 0.000 0.952 443 R CB -0.700 29.601 30.300 0.000 0.000 0.854 443 R HN 0.491 nan 8.270 nan 0.000 0.436 444 Q N 0.272 120.029 119.800 -0.071 0.000 2.061 444 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 444 Q C 2.222 178.152 176.000 -0.117 0.000 0.984 444 Q CA 1.008 56.767 55.803 -0.074 0.000 0.846 444 Q CB -0.399 28.301 28.738 -0.063 0.000 0.902 444 Q HN 0.305 nan 8.270 nan 0.000 0.421 445 I N 0.554 120.997 120.570 -0.211 0.000 2.127 445 I HA -0.226 3.945 4.170 0.002 0.000 0.241 445 I C 2.525 178.489 176.117 -0.254 0.000 1.075 445 I CA 0.990 62.091 61.300 -0.332 0.000 1.334 445 I CB -1.371 36.249 38.000 -0.633 0.000 1.040 445 I HN -0.013 nan 8.210 nan 0.000 0.405 446 V N 0.935 120.766 119.914 -0.138 0.000 2.233 446 V HA -0.316 3.805 4.120 0.002 0.000 0.247 446 V C 2.615 178.739 176.094 0.050 0.000 1.050 446 V CA 2.613 64.947 62.300 0.055 0.000 1.010 446 V CB -1.298 30.604 31.823 0.132 0.000 0.637 446 V HN 0.443 nan 8.190 nan 0.000 0.444 447 T N -0.658 113.905 114.554 0.014 0.000 2.665 447 T HA -0.301 4.050 4.350 0.002 0.000 0.268 447 T C 1.876 176.560 174.700 -0.027 0.000 1.035 447 T CA 2.011 64.112 62.100 0.001 0.000 1.151 447 T CB -0.340 68.525 68.868 -0.005 0.000 0.862 447 T HN 0.614 nan 8.240 nan 0.000 0.438 448 E N -0.195 119.977 120.200 -0.046 0.000 2.097 448 E HA -0.266 4.085 4.350 0.002 0.000 0.196 448 E C 2.106 178.661 176.600 -0.075 0.000 1.000 448 E CA 1.453 57.809 56.400 -0.074 0.000 0.804 448 E CB -0.117 29.531 29.700 -0.087 0.000 0.740 448 E HN 0.641 nan 8.360 nan 0.000 0.454 449 H N -0.440 118.564 119.070 -0.111 0.000 2.321 449 H HA -0.100 4.457 4.556 0.003 0.000 0.300 449 H C 1.958 177.246 175.328 -0.067 0.000 1.087 449 H CA 1.894 57.922 56.048 -0.034 0.000 1.319 449 H CB -0.182 29.612 29.762 0.054 0.000 1.379 449 H HN 0.019 nan 8.280 nan 0.000 0.501 450 V N 1.082 120.951 119.914 -0.076 0.000 2.252 450 V HA -0.370 3.752 4.120 0.002 0.000 0.249 450 V C 2.354 178.332 176.094 -0.195 0.000 1.056 450 V CA 2.387 64.571 62.300 -0.194 0.000 1.022 450 V CB -0.708 31.050 31.823 -0.109 0.000 0.641 450 V HN 0.621 nan 8.190 nan 0.000 0.445 451 Q N -0.310 119.399 119.800 -0.151 0.000 2.014 451 Q HA -0.278 4.063 4.340 0.002 0.000 0.207 451 Q C 2.266 178.145 176.000 -0.203 0.000 0.993 451 Q CA 2.031 57.744 55.803 -0.150 0.000 0.850 451 Q CB -0.683 27.977 28.738 -0.130 0.000 0.916 451 Q HN 0.498 nan 8.270 nan 0.000 0.417 452 L N 0.734 121.786 121.223 -0.285 0.000 2.081 452 L HA -0.166 4.176 4.340 0.002 0.000 0.212 452 L C 2.084 178.775 176.870 -0.298 0.000 1.080 452 L CA 1.412 56.003 54.840 -0.415 0.000 0.754 452 L CB -0.599 41.005 42.059 -0.759 0.000 0.893 452 L HN 0.240 nan 8.230 nan 0.000 0.433 453 L N -0.836 120.261 121.223 -0.210 0.000 2.083 453 L HA -0.197 4.145 4.340 0.002 0.000 0.209 453 L C 2.491 179.293 176.870 -0.113 0.000 1.083 453 L CA 1.631 56.417 54.840 -0.090 0.000 0.752 453 L CB -0.704 41.217 42.059 -0.230 0.000 0.899 453 L HN 0.381 nan 8.230 nan 0.000 0.433 454 Q N -1.090 118.628 119.800 -0.136 0.000 2.167 454 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 454 Q C 2.307 178.242 176.000 -0.109 0.000 0.970 454 Q CA 1.430 57.171 55.803 -0.103 0.000 0.855 454 Q CB -0.322 28.360 28.738 -0.093 0.000 0.911 454 Q HN 0.436 nan 8.270 nan 0.000 0.438 455 V N 1.122 120.948 119.914 -0.146 0.000 2.358 455 V HA -0.219 3.902 4.120 0.002 0.000 0.246 455 V C 2.313 178.308 176.094 -0.164 0.000 1.047 455 V CA 1.033 63.239 62.300 -0.156 0.000 1.035 455 V CB -0.442 31.259 31.823 -0.203 0.000 0.658 455 V HN 0.246 nan 8.190 nan 0.000 0.452 456 I N 0.559 121.014 120.570 -0.192 0.000 2.127 456 I HA -0.282 3.889 4.170 0.002 0.000 0.241 456 I C 2.475 178.504 176.117 -0.146 0.000 1.075 456 I CA 2.044 63.206 61.300 -0.231 0.000 1.334 456 I CB -1.218 36.612 38.000 -0.282 0.000 1.040 456 I HN 0.369 nan 8.210 nan 0.000 0.405 457 K N 1.305 121.645 120.400 -0.101 0.000 2.113 457 K HA -0.209 4.112 4.320 0.002 0.000 0.208 457 K C 2.005 178.575 176.600 -0.051 0.000 1.047 457 K CA 1.681 57.933 56.287 -0.057 0.000 0.928 457 K CB 0.021 32.501 32.500 -0.034 0.000 0.716 457 K HN 0.253 nan 8.250 nan 0.000 0.446 458 K N -0.985 119.377 120.400 -0.063 0.000 2.262 458 K HA -0.006 4.315 4.320 0.002 0.000 0.200 458 K C 1.868 178.437 176.600 -0.051 0.000 1.049 458 K CA 1.424 57.681 56.287 -0.051 0.000 0.979 458 K CB 0.353 32.820 32.500 -0.054 0.000 0.773 458 K HN 0.379 nan 8.250 nan 0.000 0.474 459 T N -1.974 112.539 114.554 -0.068 0.000 3.037 459 T HA 0.072 4.423 4.350 0.002 0.000 0.251 459 T C 0.741 175.419 174.700 -0.036 0.000 1.079 459 T CA 0.228 62.294 62.100 -0.056 0.000 1.067 459 T CB 0.224 69.046 68.868 -0.077 0.000 0.948 459 T HN -0.133 nan 8.240 nan 0.000 0.496 460 E N 2.151 122.325 120.200 -0.044 0.000 3.406 460 E HA 0.273 4.624 4.350 0.002 0.000 0.210 460 E C 0.941 177.531 176.600 -0.016 0.000 1.167 460 E CA -0.190 56.200 56.400 -0.017 0.000 1.132 460 E CB 0.305 30.000 29.700 -0.008 0.000 1.309 460 E HN 0.471 nan 8.360 nan 0.000 0.424 461 T N -1.979 112.568 114.554 -0.011 0.000 3.155 461 T HA -0.138 4.213 4.350 0.002 0.000 0.264 461 T C 0.935 175.637 174.700 0.003 0.000 1.160 461 T CA 0.926 63.023 62.100 -0.005 0.000 1.075 461 T CB -0.038 68.827 68.868 -0.005 0.000 0.921 461 T HN 0.281 nan 8.240 nan 0.000 0.533 462 D N -0.485 119.918 120.400 0.006 0.000 2.379 462 D HA 0.132 4.773 4.640 0.002 0.000 0.208 462 D C 0.664 176.975 176.300 0.018 0.000 1.065 462 D CA -0.304 53.702 54.000 0.011 0.000 0.848 462 D CB -0.038 40.769 40.800 0.010 0.000 0.949 462 D HN 0.383 nan 8.370 nan 0.000 0.509 463 M N 2.185 121.795 119.600 0.016 0.000 2.188 463 M HA 0.204 4.685 4.480 0.002 0.000 0.357 463 M C -0.442 175.885 176.300 0.044 0.000 1.204 463 M CA -0.331 54.986 55.300 0.027 0.000 1.095 463 M CB 1.425 34.027 32.600 0.004 0.000 1.604 463 M HN -0.094 nan 8.290 nan 0.000 0.464 464 S N 5.733 121.476 115.700 0.073 0.000 2.617 464 S HA 0.734 5.205 4.470 0.002 0.000 0.283 464 S C -0.627 174.061 174.600 0.147 0.000 1.189 464 S CA -0.978 57.275 58.200 0.089 0.000 1.036 464 S CB 1.260 64.502 63.200 0.070 0.000 1.014 464 S HN 0.742 nan 8.310 nan 0.000 0.522 465 L N 2.353 123.668 121.223 0.152 0.000 2.362 465 L HA 0.428 4.769 4.340 0.002 0.000 0.271 465 L C 0.234 177.230 176.870 0.209 0.000 1.002 465 L CA -0.966 54.008 54.840 0.224 0.000 0.818 465 L CB 1.457 43.659 42.059 0.239 0.000 1.298 465 L HN 0.784 nan 8.230 nan 0.000 0.420 466 H N 3.944 123.102 119.070 0.146 0.000 2.928 466 H HA 0.064 4.621 4.556 0.002 0.000 0.338 466 H C -1.937 173.437 175.328 0.076 0.000 1.047 466 H CA -1.281 54.828 56.048 0.103 0.000 1.435 466 H CB 1.721 31.538 29.762 0.093 0.000 1.428 466 H HN 0.329 nan 8.280 nan 0.000 0.590 467 P HA -0.221 nan 4.420 nan 0.000 0.215 467 P C 1.787 179.212 177.300 0.208 0.000 1.157 467 P CA 0.949 64.161 63.100 0.187 0.000 0.874 467 P CB 0.206 31.955 31.700 0.081 0.000 0.790 468 L N -0.621 120.804 121.223 0.337 0.000 1.971 468 L HA -0.196 4.146 4.340 0.002 0.000 0.215 468 L C 2.225 179.042 176.870 -0.088 0.000 1.072 468 L CA 1.957 56.816 54.840 0.031 0.000 0.758 468 L CB -1.510 40.444 42.059 -0.177 0.000 0.889 468 L HN -0.117 nan 8.230 nan 0.000 0.433 469 L N -0.959 120.208 121.223 -0.093 0.000 2.079 469 L HA -0.266 4.075 4.340 0.002 0.000 0.210 469 L C 2.723 179.367 176.870 -0.377 0.000 1.081 469 L CA 1.695 56.402 54.840 -0.221 0.000 0.752 469 L CB -0.659 41.437 42.059 0.062 0.000 0.896 469 L HN 0.495 nan 8.230 nan 0.000 0.433 470 Q N -0.292 119.513 119.800 0.009 0.000 2.124 470 Q HA -0.259 4.082 4.340 0.002 0.000 0.202 470 Q C 2.115 178.119 176.000 0.007 0.000 0.977 470 Q CA 1.631 57.508 55.803 0.124 0.000 0.850 470 Q CB 0.142 28.970 28.738 0.151 0.000 0.901 470 Q HN 0.315 nan 8.270 nan 0.000 0.429 471 E N 0.584 120.748 120.200 -0.060 0.000 2.046 471 E HA -0.124 4.227 4.350 0.002 0.000 0.190 471 E C 1.647 178.160 176.600 -0.146 0.000 0.982 471 E CA 1.021 57.382 56.400 -0.066 0.000 0.800 471 E CB -0.221 29.452 29.700 -0.045 0.000 0.756 471 E HN 0.366 nan 8.360 nan 0.000 0.449 472 I N 0.184 120.590 120.570 -0.274 0.000 2.315 472 I HA -0.253 3.919 4.170 0.002 0.000 0.251 472 I C 0.266 176.196 176.117 -0.312 0.000 1.125 472 I CA 0.804 61.906 61.300 -0.331 0.000 1.392 472 I CB -0.282 37.495 38.000 -0.372 0.000 1.065 472 I HN 0.083 nan 8.210 nan 0.000 0.424 473 Y N 1.233 121.496 120.300 -0.061 0.000 2.335 473 Y HA 0.311 4.862 4.550 0.001 0.000 0.331 473 Y C 0.743 176.610 175.900 -0.055 0.000 1.094 473 Y CA -0.517 57.539 58.100 -0.074 0.000 1.253 473 Y CB 0.561 38.995 38.460 -0.044 0.000 1.203 473 Y HN -0.050 nan 8.280 nan 0.000 0.508 474 K N 1.034 121.476 120.400 0.069 0.000 2.909 474 K HA -0.049 4.272 4.320 0.002 0.000 0.081 474 K C -1.578 175.049 176.600 0.046 0.000 1.139 474 K CA -0.241 56.073 56.287 0.046 0.000 0.835 474 K CB -0.382 32.132 32.500 0.023 0.000 2.155 474 K HN 0.584 nan 8.250 nan 0.000 0.456 475 D N 2.289 122.722 120.400 0.054 0.000 2.494 475 D HA 0.459 5.100 4.640 0.002 0.000 0.217 475 D C -0.130 176.261 176.300 0.152 0.000 1.153 475 D CA 0.388 54.444 54.000 0.092 0.000 0.954 475 D CB 0.155 41.002 40.800 0.079 0.000 1.034 475 D HN 0.183 nan 8.370 nan 0.000 0.518 476 L N 0.000 121.336 121.223 0.188 0.000 2.949 476 L HA 0.000 4.341 4.340 0.002 0.000 0.249 476 L CA 0.000 54.920 54.840 0.133 0.000 0.813 476 L CB 0.000 42.124 42.059 0.108 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502