REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i4z_1_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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.301 115.996 115.700 -0.008 0.000 2.500 208 S HA -0.129 4.342 4.470 0.003 0.000 0.239 208 S C 1.617 176.214 174.600 -0.006 0.000 0.989 208 S CA 1.188 59.381 58.200 -0.011 0.000 0.951 208 S CB -0.060 63.131 63.200 -0.015 0.000 0.759 208 S HN 0.530 nan 8.310 nan 0.000 0.523 209 A N 2.170 124.989 122.820 -0.003 0.000 1.898 209 A HA -0.033 4.288 4.320 0.003 0.000 0.216 209 A C 1.777 179.364 177.584 0.004 0.000 1.181 209 A CA 1.530 53.567 52.037 0.001 0.000 0.620 209 A CB -0.766 18.235 19.000 0.000 0.000 0.819 209 A HN 0.571 nan 8.150 nan 0.000 0.442 210 D N -0.017 120.385 120.400 0.003 0.000 2.194 210 D HA -0.018 4.623 4.640 0.003 0.000 0.204 210 D C 1.818 178.125 176.300 0.011 0.000 0.964 210 D CA 0.676 54.679 54.000 0.004 0.000 0.846 210 D CB -0.170 40.631 40.800 0.001 0.000 0.962 210 D HN 0.409 nan 8.370 nan 0.000 0.490 211 L N 0.260 121.488 121.223 0.008 0.000 2.093 211 L HA -0.061 4.280 4.340 0.003 0.000 0.208 211 L C 2.369 179.250 176.870 0.018 0.000 1.085 211 L CA 0.842 55.689 54.840 0.011 0.000 0.755 211 L CB -0.234 41.822 42.059 -0.004 0.000 0.904 211 L HN -0.015 nan 8.230 nan 0.000 0.435 212 R N 0.105 120.612 120.500 0.012 0.000 2.153 212 R HA 0.024 4.365 4.340 0.003 0.000 0.218 212 R C 2.246 178.568 176.300 0.038 0.000 1.072 212 R CA 1.190 57.300 56.100 0.016 0.000 0.990 212 R CB -0.537 29.766 30.300 0.004 0.000 0.889 212 R HN 0.323 nan 8.270 nan 0.000 0.452 213 A N 0.971 123.814 122.820 0.039 0.000 1.897 213 A HA -0.110 4.212 4.320 0.003 0.000 0.215 213 A C 2.119 179.757 177.584 0.090 0.000 1.181 213 A CA 0.793 52.863 52.037 0.055 0.000 0.620 213 A CB -0.406 18.612 19.000 0.029 0.000 0.821 213 A HN 0.191 nan 8.150 nan 0.000 0.443 214 L N -0.157 121.110 121.223 0.072 0.000 2.083 214 L HA -0.050 4.292 4.340 0.003 0.000 0.209 214 L C 2.639 179.602 176.870 0.154 0.000 1.083 214 L CA 2.069 56.970 54.840 0.102 0.000 0.752 214 L CB -0.734 41.367 42.059 0.069 0.000 0.899 214 L HN 0.342 nan 8.230 nan 0.000 0.433 215 A N -0.981 121.908 122.820 0.115 0.000 1.898 215 A HA -0.180 4.142 4.320 0.003 0.000 0.216 215 A C 2.375 180.052 177.584 0.155 0.000 1.181 215 A CA 1.575 53.681 52.037 0.116 0.000 0.620 215 A CB -0.531 18.502 19.000 0.055 0.000 0.819 215 A HN 0.315 nan 8.150 nan 0.000 0.442 216 K N -0.577 119.910 120.400 0.145 0.000 2.057 216 K HA -0.163 4.159 4.320 0.003 0.000 0.206 216 K C 1.994 178.737 176.600 0.238 0.000 1.050 216 K CA 1.640 58.034 56.287 0.180 0.000 0.935 216 K CB -0.677 31.903 32.500 0.133 0.000 0.715 216 K HN 0.770 nan 8.250 nan 0.000 0.439 217 H N 0.650 119.795 119.070 0.126 0.000 2.319 217 H HA -0.091 4.466 4.556 0.003 0.000 0.299 217 H C 2.153 177.571 175.328 0.150 0.000 1.092 217 H CA 1.828 57.942 56.048 0.111 0.000 1.302 217 H CB 0.026 29.830 29.762 0.069 0.000 1.373 217 H HN 0.071 nan 8.280 nan 0.000 0.497 218 L N -0.267 121.078 121.223 0.203 0.000 2.046 218 L HA -0.226 4.116 4.340 0.003 0.000 0.208 218 L C 2.700 179.766 176.870 0.327 0.000 1.077 218 L CA 1.456 56.440 54.840 0.241 0.000 0.747 218 L CB -0.762 41.477 42.059 0.300 0.000 0.896 218 L HN 0.273 nan 8.230 nan 0.000 0.432 219 Y N 1.276 121.658 120.300 0.136 0.000 2.097 219 Y HA -0.307 4.245 4.550 0.003 0.000 0.282 219 Y C 2.357 178.350 175.900 0.154 0.000 1.152 219 Y CA 1.813 59.974 58.100 0.100 0.000 1.136 219 Y CB -0.358 38.126 38.460 0.039 0.000 0.975 219 Y HN 0.220 nan 8.280 nan 0.000 0.498 220 D N -0.818 119.602 120.400 0.033 0.000 2.104 220 D HA -0.205 4.437 4.640 0.003 0.000 0.194 220 D C 2.437 178.689 176.300 -0.079 0.000 0.994 220 D CA 1.692 55.637 54.000 -0.092 0.000 0.830 220 D CB -0.648 40.145 40.800 -0.012 0.000 0.959 220 D HN 0.381 nan 8.370 nan 0.000 0.452 221 S N -0.663 115.006 115.700 -0.051 0.000 2.382 221 S HA -0.221 4.251 4.470 0.003 0.000 0.228 221 S C 2.020 176.739 174.600 0.198 0.000 1.027 221 S CA 0.811 59.013 58.200 0.003 0.000 0.991 221 S CB -0.391 62.755 63.200 -0.090 0.000 0.823 221 S HN 0.345 nan 8.310 nan 0.000 0.469 222 Y N 1.574 121.972 120.300 0.164 0.000 2.200 222 Y HA -0.048 4.504 4.550 0.003 0.000 0.290 222 Y C 1.944 177.852 175.900 0.014 0.000 1.137 222 Y CA 1.561 59.715 58.100 0.090 0.000 1.163 222 Y CB -0.325 38.165 38.460 0.049 0.000 0.988 222 Y HN 0.233 nan 8.280 nan 0.000 0.518 223 I N 1.216 121.834 120.570 0.081 0.000 2.226 223 I HA -0.290 3.882 4.170 0.003 0.000 0.245 223 I C 2.410 178.465 176.117 -0.102 0.000 1.100 223 I CA 1.775 63.042 61.300 -0.055 0.000 1.374 223 I CB -1.269 36.612 38.000 -0.197 0.000 1.057 223 I HN 0.332 nan 8.210 nan 0.000 0.413 224 K N 0.755 121.089 120.400 -0.110 0.000 2.057 224 K HA -0.119 4.202 4.320 0.003 0.000 0.206 224 K C 2.129 178.605 176.600 -0.206 0.000 1.050 224 K CA 1.754 57.965 56.287 -0.126 0.000 0.935 224 K CB 0.116 32.555 32.500 -0.102 0.000 0.715 224 K HN 0.142 nan 8.250 nan 0.000 0.439 225 S N -0.089 115.410 115.700 -0.336 0.000 2.414 225 S HA 0.055 4.527 4.470 0.003 0.000 0.227 225 S C -0.033 174.074 174.600 -0.823 0.000 1.022 225 S CA 0.459 58.290 58.200 -0.614 0.000 0.958 225 S CB -0.021 62.676 63.200 -0.838 0.000 0.797 225 S HN 0.157 nan 8.310 nan 0.000 0.493 226 F N 1.308 121.074 119.950 -0.306 0.000 2.402 226 F HA 0.422 4.950 4.527 0.003 0.000 0.355 226 F C -1.819 173.842 175.800 -0.231 0.000 1.123 226 F CA -2.615 55.181 58.000 -0.340 0.000 1.021 226 F CB 0.818 39.450 39.000 -0.613 0.000 1.160 226 F HN -0.110 nan 8.300 nan 0.000 0.451 227 P HA -0.132 nan 4.420 nan 0.000 0.210 227 P C 0.276 177.585 177.300 0.016 0.000 1.191 227 P CA 0.954 64.052 63.100 -0.004 0.000 0.917 227 P CB 0.400 32.101 31.700 0.002 0.000 0.778 228 L N 0.883 122.121 121.223 0.026 0.000 2.312 228 L HA 0.154 4.496 4.340 0.003 0.000 0.287 228 L C 0.423 177.306 176.870 0.021 0.000 1.091 228 L CA -0.498 54.361 54.840 0.032 0.000 0.846 228 L CB -0.066 42.016 42.059 0.039 0.000 1.219 228 L HN 0.130 nan 8.230 nan 0.000 0.439 229 T N -0.340 114.244 114.554 0.051 0.000 2.849 229 T HA 0.126 4.478 4.350 0.003 0.000 0.284 229 T C 1.029 175.799 174.700 0.116 0.000 1.004 229 T CA -0.696 61.465 62.100 0.102 0.000 1.021 229 T CB 1.702 70.673 68.868 0.172 0.000 1.013 229 T HN 0.560 nan 8.240 nan 0.000 0.527 230 K N 0.486 120.981 120.400 0.159 0.000 2.057 230 K HA -0.085 4.237 4.320 0.003 0.000 0.207 230 K C 2.450 179.118 176.600 0.113 0.000 1.049 230 K CA 1.211 57.576 56.287 0.130 0.000 0.931 230 K CB -0.841 31.745 32.500 0.144 0.000 0.714 230 K HN 0.731 nan 8.250 nan 0.000 0.440 231 A N 1.888 124.784 122.820 0.126 0.000 1.883 231 A HA -0.205 4.117 4.320 0.003 0.000 0.217 231 A C 2.106 179.741 177.584 0.086 0.000 1.186 231 A CA 1.602 53.700 52.037 0.102 0.000 0.624 231 A CB -0.516 18.554 19.000 0.117 0.000 0.822 231 A HN 0.189 nan 8.150 nan 0.000 0.444 232 K N -0.145 120.309 120.400 0.090 0.000 1.985 232 K HA -0.080 4.242 4.320 0.003 0.000 0.210 232 K C 2.279 178.923 176.600 0.073 0.000 1.047 232 K CA 1.614 57.946 56.287 0.075 0.000 0.932 232 K CB -0.773 31.770 32.500 0.072 0.000 0.716 232 K HN 0.377 nan 8.250 nan 0.000 0.439 233 A N 1.791 124.659 122.820 0.081 0.000 1.902 233 A HA -0.165 4.157 4.320 0.003 0.000 0.217 233 A C 2.157 179.792 177.584 0.086 0.000 1.181 233 A CA 1.275 53.365 52.037 0.089 0.000 0.623 233 A CB -0.352 18.705 19.000 0.095 0.000 0.818 233 A HN 0.215 nan 8.150 nan 0.000 0.443 234 R N -0.330 120.217 120.500 0.079 0.000 2.083 234 R HA -0.121 4.220 4.340 0.003 0.000 0.237 234 R C 2.430 178.760 176.300 0.050 0.000 1.137 234 R CA 1.501 57.641 56.100 0.067 0.000 0.951 234 R CB -1.329 29.008 30.300 0.062 0.000 0.851 234 R HN 0.538 nan 8.270 nan 0.000 0.434 235 A N 0.876 123.724 122.820 0.048 0.000 1.978 235 A HA -0.145 4.177 4.320 0.003 0.000 0.220 235 A C 2.303 179.903 177.584 0.027 0.000 1.170 235 A CA 1.305 53.363 52.037 0.035 0.000 0.636 235 A CB -0.441 18.581 19.000 0.038 0.000 0.810 235 A HN 0.221 nan 8.150 nan 0.000 0.448 236 I N -0.762 119.830 120.570 0.038 0.000 2.206 236 I HA -0.153 4.019 4.170 0.003 0.000 0.239 236 I C 2.209 178.325 176.117 -0.001 0.000 1.078 236 I CA 0.547 61.864 61.300 0.029 0.000 1.367 236 I CB -0.468 37.569 38.000 0.061 0.000 1.078 236 I HN 0.298 nan 8.210 nan 0.000 0.413 237 L N 0.035 121.274 121.223 0.026 0.000 1.931 237 L HA -0.222 4.120 4.340 0.003 0.000 0.242 237 L C 1.656 178.497 176.870 -0.049 0.000 1.081 237 L CA 1.683 56.519 54.840 -0.006 0.000 0.868 237 L CB -0.870 41.242 42.059 0.089 0.000 0.912 237 L HN 0.221 nan 8.230 nan 0.000 0.427 238 T N 0.570 115.120 114.554 -0.006 0.000 3.945 238 T HA 0.464 4.815 4.350 0.003 0.000 0.306 238 T C -0.173 174.523 174.700 -0.007 0.000 1.475 238 T CA 0.032 62.123 62.100 -0.014 0.000 1.177 238 T CB -1.224 67.650 68.868 0.009 0.000 1.272 238 T HN 0.562 nan 8.240 nan 0.000 0.930 239 G N 2.435 111.225 108.800 -0.017 0.000 2.649 239 G HA2 0.490 4.451 3.960 0.003 0.000 0.290 239 G HA3 0.490 4.451 3.960 0.003 0.000 0.290 239 G C -0.221 174.670 174.900 -0.015 0.000 1.426 239 G CA -0.894 44.202 45.100 -0.007 0.000 0.794 239 G HN 0.463 nan 8.290 nan 0.000 0.483 240 K N -1.055 119.341 120.400 -0.008 0.000 3.134 240 K HA 0.543 4.865 4.320 0.003 0.000 0.164 240 K C 0.003 176.601 176.600 -0.003 0.000 1.133 240 K CA 0.609 56.891 56.287 -0.009 0.000 1.402 240 K CB -0.626 31.870 32.500 -0.006 0.000 1.945 240 K HN 0.740 nan 8.250 nan 0.000 0.482 241 T N 1.473 116.028 114.554 0.002 0.000 3.173 241 T HA -0.073 4.278 4.350 0.003 0.000 0.441 241 T C -0.402 174.301 174.700 0.006 0.000 0.771 241 T CA 0.678 62.783 62.100 0.008 0.000 2.303 241 T CB -1.890 66.986 68.868 0.014 0.000 1.682 241 T HN 0.588 nan 8.240 nan 0.000 0.651 242 T N 3.264 117.821 114.554 0.004 0.000 3.953 242 T HA 0.261 4.613 4.350 0.003 0.000 0.236 242 T C 0.538 175.243 174.700 0.008 0.000 0.861 242 T CA 0.151 62.252 62.100 0.003 0.000 0.909 242 T CB -0.442 68.426 68.868 0.001 0.000 1.240 242 T HN 0.847 nan 8.240 nan 0.000 0.683 243 D N 0.032 120.440 120.400 0.013 0.000 2.736 243 D HA 0.190 4.832 4.640 0.003 0.000 0.223 243 D C -0.807 175.509 176.300 0.025 0.000 1.231 243 D CA -1.079 52.932 54.000 0.019 0.000 0.818 243 D CB 1.411 42.223 40.800 0.019 0.000 1.587 243 D HN 0.236 nan 8.370 nan 0.000 0.463 244 K N 0.209 120.628 120.400 0.032 0.000 5.163 244 K HA -0.180 4.142 4.320 0.003 0.000 0.320 244 K C -1.033 175.595 176.600 0.047 0.000 0.822 244 K CA 0.448 56.761 56.287 0.043 0.000 0.981 244 K CB -1.710 30.816 32.500 0.043 0.000 1.877 244 K HN 0.348 nan 8.250 nan 0.000 0.400 245 S N 2.328 118.058 115.700 0.049 0.000 2.617 245 S HA 0.554 5.025 4.470 0.003 0.000 0.283 245 S C -2.091 172.558 174.600 0.081 0.000 1.189 245 S CA -1.422 56.803 58.200 0.043 0.000 1.036 245 S CB 0.806 64.016 63.200 0.018 0.000 1.014 245 S HN 0.503 nan 8.310 nan 0.000 0.522 246 P HA 0.204 nan 4.420 nan 0.000 0.271 246 P C -1.116 176.296 177.300 0.188 0.000 1.218 246 P CA -0.288 62.906 63.100 0.157 0.000 0.780 246 P CB 0.188 31.992 31.700 0.174 0.000 0.901 247 F N 3.434 123.448 119.950 0.107 0.000 2.472 247 F HA 0.186 4.714 4.527 0.003 0.000 0.364 247 F C -0.186 175.707 175.800 0.155 0.000 1.090 247 F CA -0.284 57.775 58.000 0.098 0.000 1.188 247 F CB 0.432 39.468 39.000 0.060 0.000 1.105 247 F HN -0.029 nan 8.300 nan 0.000 0.536 248 V N 8.103 127.839 119.914 -0.296 0.000 2.372 248 V HA 0.121 4.243 4.120 0.003 0.000 0.261 248 V C 0.318 176.354 176.094 -0.097 0.000 1.055 248 V CA -0.586 61.714 62.300 -0.000 0.000 0.930 248 V CB 0.258 32.145 31.823 0.108 0.000 1.031 248 V HN 0.414 nan 8.190 nan 0.000 0.479 249 I N 7.482 128.065 120.570 0.023 0.000 2.294 249 I HA 0.186 4.358 4.170 0.003 0.000 0.295 249 I C 0.534 176.543 176.117 -0.180 0.000 1.098 249 I CA 0.161 61.366 61.300 -0.158 0.000 1.277 249 I CB -0.057 37.916 38.000 -0.045 0.000 1.434 249 I HN 0.843 nan 8.210 nan 0.000 0.498 250 Y N 2.222 122.369 120.300 -0.255 0.000 2.432 250 Y HA 0.534 5.086 4.550 0.003 0.000 0.252 250 Y C -0.099 175.621 175.900 -0.300 0.000 1.097 250 Y CA -0.775 57.221 58.100 -0.174 0.000 1.250 250 Y CB 0.425 38.844 38.460 -0.068 0.000 1.245 250 Y HN 0.303 nan 8.280 nan 0.000 0.522 251 D N -0.581 119.225 120.400 -0.991 0.000 2.592 251 D HA 0.260 4.902 4.640 0.003 0.000 0.263 251 D C 0.493 176.333 176.300 -0.766 0.000 1.132 251 D CA -0.615 52.976 54.000 -0.681 0.000 0.996 251 D CB 1.810 42.332 40.800 -0.463 0.000 1.442 251 D HN -0.030 nan 8.370 nan 0.000 0.486 252 M N 0.736 120.134 119.600 -0.337 0.000 2.175 252 M HA -0.002 4.480 4.480 0.003 0.000 0.264 252 M C 1.341 177.527 176.300 -0.192 0.000 1.063 252 M CA 1.739 56.939 55.300 -0.166 0.000 1.119 252 M CB -0.501 32.103 32.600 0.006 0.000 1.377 252 M HN 0.410 nan 8.290 nan 0.000 0.415 253 N N -0.996 117.586 118.700 -0.196 0.000 2.300 253 N HA -0.092 4.649 4.740 0.003 0.000 0.179 253 N C 1.531 176.930 175.510 -0.185 0.000 1.016 253 N CA 1.347 54.309 53.050 -0.146 0.000 0.876 253 N CB -0.008 38.423 38.487 -0.094 0.000 0.979 253 N HN 0.466 nan 8.380 nan 0.000 0.432 254 S N -0.249 115.235 115.700 -0.360 0.000 2.423 254 S HA -0.096 4.375 4.470 0.003 0.000 0.231 254 S C 1.841 176.356 174.600 -0.142 0.000 1.014 254 S CA 0.532 58.527 58.200 -0.342 0.000 0.965 254 S CB -0.407 62.237 63.200 -0.926 0.000 0.785 254 S HN 0.314 nan 8.310 nan 0.000 0.495 255 L N 1.154 122.207 121.223 -0.283 0.000 2.072 255 L HA 0.127 4.469 4.340 0.003 0.000 0.205 255 L C 2.375 179.171 176.870 -0.122 0.000 1.079 255 L CA 1.592 56.323 54.840 -0.182 0.000 0.752 255 L CB -0.813 41.118 42.059 -0.213 0.000 0.906 255 L HN 0.157 nan 8.230 nan 0.000 0.436 256 M N -0.838 118.691 119.600 -0.118 0.000 2.115 256 M HA -0.306 4.175 4.480 0.003 0.000 0.258 256 M C 2.425 178.658 176.300 -0.110 0.000 1.071 256 M CA 2.386 57.625 55.300 -0.102 0.000 1.100 256 M CB -1.302 31.253 32.600 -0.075 0.000 1.292 256 M HN 0.445 nan 8.290 nan 0.000 0.415 257 M N -0.158 119.399 119.600 -0.072 0.000 2.279 257 M HA -0.113 4.369 4.480 0.003 0.000 0.264 257 M C 1.866 178.006 176.300 -0.266 0.000 1.062 257 M CA 1.748 56.994 55.300 -0.089 0.000 1.099 257 M CB -0.466 32.154 32.600 0.033 0.000 1.394 257 M HN 0.347 nan 8.290 nan 0.000 0.426 258 G N -0.242 108.414 108.800 -0.240 0.000 2.408 258 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 258 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 258 G C 1.236 175.900 174.900 -0.394 0.000 1.150 258 G CA 0.664 45.471 45.100 -0.488 0.000 0.776 258 G HN 0.561 nan 8.290 nan 0.000 0.542 259 E N -0.252 119.755 120.200 -0.321 0.000 2.409 259 E HA -0.060 4.292 4.350 0.003 0.000 0.198 259 E C 1.131 177.613 176.600 -0.196 0.000 1.024 259 E CA 0.431 56.614 56.400 -0.361 0.000 0.861 259 E CB 0.163 29.629 29.700 -0.390 0.000 0.788 259 E HN 0.307 nan 8.360 nan 0.000 0.521 260 D N -0.546 119.741 120.400 -0.188 0.000 2.469 260 D HA 0.075 4.716 4.640 0.003 0.000 0.215 260 D C 0.170 176.382 176.300 -0.147 0.000 1.154 260 D CA 0.209 54.135 54.000 -0.122 0.000 0.832 260 D CB 0.474 41.216 40.800 -0.096 0.000 1.008 260 D HN -0.024 nan 8.370 nan 0.000 0.506 261 K N 0.376 120.633 120.400 -0.238 0.000 2.734 261 K HA 0.341 4.663 4.320 0.003 0.000 0.200 261 K C -0.263 176.190 176.600 -0.245 0.000 1.120 261 K CA -0.071 56.062 56.287 -0.256 0.000 1.067 261 K CB 1.983 34.255 32.500 -0.380 0.000 0.771 261 K HN 0.027 nan 8.250 nan 0.000 0.481 262 I N 0.734 121.207 120.570 -0.161 0.000 2.787 262 I HA 0.142 4.314 4.170 0.003 0.000 0.294 262 I C -1.397 174.731 176.117 0.018 0.000 1.365 262 I CA -0.991 60.262 61.300 -0.078 0.000 1.029 262 I CB 1.855 39.796 38.000 -0.099 0.000 1.313 262 I HN -0.162 nan 8.210 nan 0.000 0.431 263 K N 5.682 126.108 120.400 0.043 0.000 2.166 263 K HA -0.013 4.308 4.320 0.003 0.000 0.258 263 K C -1.646 175.035 176.600 0.134 0.000 1.207 263 K CA 0.838 57.164 56.287 0.065 0.000 1.227 263 K CB -0.389 32.140 32.500 0.049 0.000 0.872 263 K HN 0.368 nan 8.250 nan 0.000 0.426 264 F N 4.039 123.949 119.950 -0.066 0.000 2.507 264 F HA 0.382 4.911 4.527 0.003 0.000 0.325 264 F C -0.625 175.112 175.800 -0.105 0.000 1.116 264 F CA -0.971 56.976 58.000 -0.088 0.000 0.930 264 F CB 1.438 40.397 39.000 -0.069 0.000 1.146 264 F HN 0.470 nan 8.300 nan 0.000 0.447 265 K N 4.330 124.248 120.400 -0.803 0.000 2.753 265 K HA 0.372 4.693 4.320 0.003 0.000 0.185 265 K C -1.244 174.877 176.600 -0.798 0.000 1.071 265 K CA -0.449 55.460 56.287 -0.630 0.000 0.999 265 K CB 1.159 33.411 32.500 -0.413 0.000 1.244 265 K HN 0.860 nan 8.250 nan 0.000 0.594 266 H N 0.816 119.353 119.070 -0.889 0.000 1.785 266 H HA 0.429 4.986 4.556 0.003 0.000 0.135 266 H C -0.996 174.206 175.328 -0.210 0.000 1.141 266 H CA 0.339 56.045 56.048 -0.570 0.000 1.104 266 H CB 0.716 30.049 29.762 -0.715 0.000 0.672 266 H HN 0.420 nan 8.280 nan 0.000 0.274 267 I N 0.069 120.577 120.570 -0.104 0.000 3.298 267 I HA 0.370 4.542 4.170 0.003 0.000 0.315 267 I C -1.044 175.162 176.117 0.148 0.000 1.293 267 I CA -0.115 61.147 61.300 -0.064 0.000 0.926 267 I CB 1.852 39.739 38.000 -0.188 0.000 1.321 267 I HN 0.465 nan 8.210 nan 0.000 0.487 268 T N 1.018 115.602 114.554 0.049 0.000 2.867 268 T HA 0.641 4.993 4.350 0.003 0.000 0.282 268 T C -2.700 172.012 174.700 0.020 0.000 1.000 268 T CA -1.829 60.298 62.100 0.045 0.000 1.042 268 T CB 1.326 70.196 68.868 0.004 0.000 0.973 268 T HN 0.434 nan 8.240 nan 0.000 0.465 269 P HA 0.330 nan 4.420 nan 0.000 0.268 269 P C -1.103 176.180 177.300 -0.029 0.000 1.282 269 P CA -0.188 62.890 63.100 -0.036 0.000 0.880 269 P CB 0.004 31.660 31.700 -0.073 0.000 0.971 270 L N 2.910 124.119 121.223 -0.023 0.000 2.505 270 L HA 0.327 4.669 4.340 0.003 0.000 0.266 270 L C -0.289 176.568 176.870 -0.020 0.000 0.954 270 L CA -0.662 54.165 54.840 -0.022 0.000 0.852 270 L CB 2.842 44.888 42.059 -0.022 0.000 1.282 270 L HN 0.181 nan 8.230 nan 0.000 0.403 271 Q N 4.444 124.233 119.800 -0.018 0.000 2.413 271 Q HA 0.379 4.720 4.340 0.003 0.000 0.258 271 Q C -1.093 174.898 176.000 -0.014 0.000 1.037 271 Q CA -0.208 55.586 55.803 -0.016 0.000 0.764 271 Q CB 0.876 29.607 28.738 -0.012 0.000 1.217 271 Q HN 0.492 nan 8.270 nan 0.000 0.490 272 E N 3.644 123.835 120.200 -0.015 0.000 2.829 272 E HA 0.110 4.462 4.350 0.003 0.000 0.369 272 E C -0.600 175.992 176.600 -0.014 0.000 1.097 272 E CA -0.322 56.070 56.400 -0.013 0.000 0.822 272 E CB -0.189 29.503 29.700 -0.013 0.000 1.502 272 E HN 0.502 nan 8.360 nan 0.000 0.387 273 Q N -0.830 118.962 119.800 -0.013 0.000 2.393 273 Q HA -0.189 4.153 4.340 0.003 0.000 0.235 273 Q C -0.451 175.539 176.000 -0.017 0.000 0.823 273 Q CA 1.703 57.498 55.803 -0.013 0.000 1.284 273 Q CB -2.004 26.727 28.738 -0.010 0.000 1.669 273 Q HN 0.482 nan 8.270 nan 0.000 0.597 274 S N 0.013 115.700 115.700 -0.021 0.000 2.774 274 S HA 0.589 5.061 4.470 0.003 0.000 0.297 274 S C -1.088 173.494 174.600 -0.031 0.000 1.143 274 S CA -0.522 57.662 58.200 -0.027 0.000 1.090 274 S CB 0.607 63.790 63.200 -0.028 0.000 1.019 274 S HN 0.237 nan 8.310 nan 0.000 0.482 275 K N 2.775 123.155 120.400 -0.034 0.000 5.728 275 K HA -0.119 4.202 4.320 0.003 0.000 0.427 275 K C -0.031 176.551 176.600 -0.031 0.000 1.056 275 K CA 0.582 56.849 56.287 -0.033 0.000 1.274 275 K CB -0.682 31.796 32.500 -0.038 0.000 1.831 275 K HN 0.697 nan 8.250 nan 0.000 0.384 276 E N 0.866 121.040 120.200 -0.045 0.000 2.416 276 E HA 0.029 4.380 4.350 0.003 0.000 0.254 276 E C 1.377 177.940 176.600 -0.062 0.000 1.241 276 E CA 0.208 56.576 56.400 -0.053 0.000 0.969 276 E CB 0.394 30.051 29.700 -0.072 0.000 0.999 276 E HN 0.196 nan 8.360 nan 0.000 0.481 277 V N 0.941 120.823 119.914 -0.054 0.000 2.307 277 V HA -0.270 3.851 4.120 0.003 0.000 0.245 277 V C 2.194 178.221 176.094 -0.110 0.000 1.045 277 V CA 2.402 64.682 62.300 -0.034 0.000 1.024 277 V CB -0.950 30.893 31.823 0.034 0.000 0.651 277 V HN 0.769 nan 8.190 nan 0.000 0.449 278 A N 0.227 122.909 122.820 -0.230 0.000 1.873 278 A HA -0.240 4.081 4.320 0.003 0.000 0.218 278 A C 2.092 179.287 177.584 -0.649 0.000 1.193 278 A CA 2.352 54.096 52.037 -0.487 0.000 0.629 278 A CB -0.659 17.938 19.000 -0.671 0.000 0.826 278 A HN 0.425 nan 8.150 nan 0.000 0.447 279 I N -0.717 119.520 120.570 -0.555 0.000 2.315 279 I HA -0.134 4.037 4.170 0.003 0.000 0.248 279 I C 2.452 178.547 176.117 -0.037 0.000 1.117 279 I CA 1.398 62.504 61.300 -0.323 0.000 1.404 279 I CB -0.636 37.266 38.000 -0.163 0.000 1.071 279 I HN 0.281 nan 8.210 nan 0.000 0.419 280 R N 0.019 120.510 120.500 -0.014 0.000 2.152 280 R HA -0.097 4.245 4.340 0.003 0.000 0.232 280 R C 2.011 178.370 176.300 0.098 0.000 1.117 280 R CA 0.957 57.121 56.100 0.106 0.000 0.981 280 R CB 0.035 30.397 30.300 0.103 0.000 0.870 280 R HN 0.227 nan 8.270 nan 0.000 0.451 281 I N -0.529 120.062 120.570 0.034 0.000 2.400 281 I HA -0.199 3.973 4.170 0.003 0.000 0.248 281 I C 1.961 178.142 176.117 0.107 0.000 1.109 281 I CA 0.904 62.245 61.300 0.068 0.000 1.425 281 I CB -1.025 36.992 38.000 0.029 0.000 1.094 281 I HN 0.108 nan 8.210 nan 0.000 0.425 282 F N 2.429 122.335 119.950 -0.073 0.000 2.095 282 F HA -0.270 4.258 4.527 0.002 0.000 0.298 282 F C 2.637 178.486 175.800 0.082 0.000 1.104 282 F CA 1.858 59.852 58.000 -0.010 0.000 1.232 282 F CB -0.321 38.681 39.000 0.004 0.000 0.987 282 F HN 0.132 nan 8.300 nan 0.000 0.475 283 Q N -0.242 119.638 119.800 0.133 0.000 2.170 283 Q HA -0.101 4.240 4.340 0.003 0.000 0.203 283 Q C 2.514 178.503 176.000 -0.019 0.000 0.976 283 Q CA 1.145 56.975 55.803 0.044 0.000 0.858 283 Q CB -0.756 27.990 28.738 0.015 0.000 0.907 283 Q HN 0.603 nan 8.270 nan 0.000 0.433 284 G N 0.531 109.323 108.800 -0.014 0.000 2.421 284 G HA2 -0.258 3.704 3.960 0.003 0.000 0.216 284 G HA3 -0.258 3.704 3.960 0.003 0.000 0.216 284 G C 1.441 176.407 174.900 0.109 0.000 1.171 284 G CA 0.892 46.030 45.100 0.062 0.000 0.775 284 G HN 0.388 nan 8.290 nan 0.000 0.543 285 C N 0.191 119.531 119.300 0.067 0.000 2.432 285 C HA 0.012 4.474 4.460 0.003 0.000 0.280 285 C C 2.971 177.959 174.990 -0.004 0.000 1.353 285 C CA 0.637 59.693 59.018 0.062 0.000 1.766 285 C CB -0.509 27.312 27.740 0.134 0.000 1.924 285 C HN 0.413 nan 8.230 nan 0.000 0.509 286 Q N -0.320 119.456 119.800 -0.041 0.000 2.079 286 Q HA -0.118 4.223 4.340 0.003 0.000 0.200 286 Q C 1.980 177.901 176.000 -0.132 0.000 0.974 286 Q CA 1.381 57.160 55.803 -0.040 0.000 0.840 286 Q CB -0.693 28.143 28.738 0.163 0.000 0.898 286 Q HN 0.768 nan 8.270 nan 0.000 0.430 287 F N 2.128 122.015 119.950 -0.105 0.000 2.075 287 F HA -0.196 4.332 4.527 0.003 0.000 0.297 287 F C 2.107 177.783 175.800 -0.207 0.000 1.113 287 F CA 1.396 59.260 58.000 -0.228 0.000 1.218 287 F CB 0.036 39.018 39.000 -0.030 0.000 0.984 287 F HN -0.039 nan 8.300 nan 0.000 0.472 288 R N 0.397 120.996 120.500 0.165 0.000 2.120 288 R HA -0.095 4.247 4.340 0.003 0.000 0.234 288 R C 2.413 178.624 176.300 -0.148 0.000 1.123 288 R CA 1.236 57.368 56.100 0.053 0.000 0.975 288 R CB -1.601 28.764 30.300 0.109 0.000 0.866 288 R HN 0.302 nan 8.270 nan 0.000 0.446 289 S N 0.625 116.214 115.700 -0.184 0.000 2.368 289 S HA -0.079 4.393 4.470 0.003 0.000 0.225 289 S C 2.112 176.524 174.600 -0.313 0.000 1.030 289 S CA 1.243 59.293 58.200 -0.250 0.000 0.999 289 S CB -0.157 62.899 63.200 -0.240 0.000 0.844 289 S HN 0.055 nan 8.310 nan 0.000 0.459 290 V N 1.768 121.434 119.914 -0.412 0.000 2.490 290 V HA -0.154 3.968 4.120 0.003 0.000 0.250 290 V C 2.277 178.141 176.094 -0.383 0.000 1.061 290 V CA 1.510 63.549 62.300 -0.435 0.000 1.064 290 V CB -0.590 30.868 31.823 -0.607 0.000 0.670 290 V HN 0.485 nan 8.190 nan 0.000 0.461 291 E N 0.277 120.230 120.200 -0.411 0.000 2.047 291 E HA -0.164 4.187 4.350 0.003 0.000 0.191 291 E C 2.392 178.874 176.600 -0.197 0.000 0.987 291 E CA 1.242 57.459 56.400 -0.306 0.000 0.799 291 E CB -0.321 29.224 29.700 -0.259 0.000 0.752 291 E HN 0.582 nan 8.360 nan 0.000 0.449 292 A N 1.086 123.802 122.820 -0.174 0.000 1.940 292 A HA -0.166 4.156 4.320 0.003 0.000 0.219 292 A C 2.497 180.012 177.584 -0.115 0.000 1.176 292 A CA 1.242 53.211 52.037 -0.113 0.000 0.631 292 A CB -0.745 18.170 19.000 -0.141 0.000 0.814 292 A HN 0.122 nan 8.150 nan 0.000 0.446 293 V N -0.013 119.795 119.914 -0.177 0.000 2.392 293 V HA -0.270 3.851 4.120 0.003 0.000 0.249 293 V C 2.702 178.721 176.094 -0.125 0.000 1.059 293 V CA 2.105 64.308 62.300 -0.161 0.000 1.051 293 V CB -0.678 31.028 31.823 -0.195 0.000 0.658 293 V HN 0.550 nan 8.190 nan 0.000 0.455 294 Q N -0.351 119.363 119.800 -0.142 0.000 2.172 294 Q HA -0.137 4.205 4.340 0.003 0.000 0.200 294 Q C 2.195 178.115 176.000 -0.133 0.000 0.964 294 Q CA 1.232 56.958 55.803 -0.128 0.000 0.855 294 Q CB -0.224 28.430 28.738 -0.141 0.000 0.918 294 Q HN 0.718 nan 8.270 nan 0.000 0.444 295 E N 0.229 120.342 120.200 -0.145 0.000 2.072 295 E HA -0.085 4.267 4.350 0.003 0.000 0.191 295 E C 2.026 178.485 176.600 -0.235 0.000 0.985 295 E CA 0.641 56.899 56.400 -0.237 0.000 0.801 295 E CB -0.021 29.556 29.700 -0.206 0.000 0.750 295 E HN 0.282 nan 8.360 nan 0.000 0.452 296 I N 0.776 121.331 120.570 -0.025 0.000 2.252 296 I HA -0.229 3.943 4.170 0.003 0.000 0.245 296 I C 2.319 178.442 176.117 0.010 0.000 1.102 296 I CA 1.005 62.365 61.300 0.100 0.000 1.385 296 I CB -0.264 37.787 38.000 0.085 0.000 1.064 296 I HN 0.094 nan 8.210 nan 0.000 0.414 297 T N -0.010 114.512 114.554 -0.053 0.000 2.720 297 T HA -0.262 4.090 4.350 0.003 0.000 0.268 297 T C 1.821 176.467 174.700 -0.090 0.000 1.037 297 T CA 1.673 63.732 62.100 -0.069 0.000 1.144 297 T CB -0.256 68.582 68.868 -0.050 0.000 0.864 297 T HN 0.441 nan 8.240 nan 0.000 0.444 298 E N -0.316 119.824 120.200 -0.101 0.000 2.072 298 E HA -0.173 4.178 4.350 0.003 0.000 0.191 298 E C 2.051 178.580 176.600 -0.117 0.000 0.985 298 E CA 0.919 57.252 56.400 -0.111 0.000 0.801 298 E CB -0.215 29.397 29.700 -0.147 0.000 0.750 298 E HN 0.605 nan 8.360 nan 0.000 0.452 299 Y N 0.954 121.104 120.300 -0.250 0.000 2.181 299 Y HA -0.190 4.362 4.550 0.002 0.000 0.288 299 Y C 2.065 177.865 175.900 -0.166 0.000 1.146 299 Y CA 1.611 59.591 58.100 -0.200 0.000 1.164 299 Y CB -0.654 37.722 38.460 -0.141 0.000 0.982 299 Y HN 0.132 nan 8.280 nan 0.000 0.515 300 A N 0.628 123.249 122.820 -0.331 0.000 1.883 300 A HA -0.251 4.071 4.320 0.003 0.000 0.217 300 A C 2.178 179.362 177.584 -0.667 0.000 1.186 300 A CA 2.145 53.763 52.037 -0.698 0.000 0.624 300 A CB -0.665 17.787 19.000 -0.914 0.000 0.822 300 A HN 0.531 nan 8.150 nan 0.000 0.444 301 K N 0.343 120.565 120.400 -0.297 0.000 2.519 301 K HA -0.083 4.239 4.320 0.003 0.000 0.196 301 K C 1.913 178.504 176.600 -0.015 0.000 1.041 301 K CA 1.199 57.494 56.287 0.012 0.000 0.954 301 K CB -0.146 32.386 32.500 0.054 0.000 0.774 301 K HN 0.653 nan 8.250 nan 0.000 0.480 302 S N 0.301 115.910 115.700 -0.151 0.000 2.524 302 S HA 0.096 4.567 4.470 0.003 0.000 0.216 302 S C 0.715 175.317 174.600 0.003 0.000 0.987 302 S CA -0.416 57.745 58.200 -0.065 0.000 0.909 302 S CB -0.086 63.007 63.200 -0.179 0.000 0.781 302 S HN 0.087 nan 8.310 nan 0.000 0.521 303 I N 3.418 123.905 120.570 -0.138 0.000 2.505 303 I HA 0.231 4.403 4.170 0.003 0.000 0.287 303 I C -2.408 173.749 176.117 0.066 0.000 1.104 303 I CA -2.222 59.048 61.300 -0.050 0.000 1.387 303 I CB 0.484 38.416 38.000 -0.115 0.000 1.404 303 I HN 0.043 nan 8.210 nan 0.000 0.528 304 P HA -0.025 nan 4.420 nan 0.000 0.260 304 P C 0.865 178.197 177.300 0.054 0.000 1.172 304 P CA 0.909 64.019 63.100 0.017 0.000 0.760 304 P CB 0.531 32.206 31.700 -0.042 0.000 0.773 305 G N 2.855 111.687 108.800 0.054 0.000 2.284 305 G HA2 -0.382 3.579 3.960 0.003 0.000 0.230 305 G HA3 -0.382 3.579 3.960 0.003 0.000 0.230 305 G C 0.914 175.851 174.900 0.062 0.000 1.021 305 G CA 0.189 45.317 45.100 0.045 0.000 0.619 305 G HN 0.482 nan 8.290 nan 0.000 0.510 306 F N 2.494 122.433 119.950 -0.018 0.000 2.065 306 F HA -0.125 4.403 4.527 0.002 0.000 0.298 306 F C 2.836 178.627 175.800 -0.014 0.000 1.112 306 F CA 3.533 61.523 58.000 -0.016 0.000 1.212 306 F CB -0.453 38.531 39.000 -0.027 0.000 0.975 306 F HN 0.504 nan 8.300 nan 0.000 0.476 307 V N -1.734 118.210 119.914 0.049 0.000 2.867 307 V HA -0.223 3.899 4.120 0.003 0.000 0.260 307 V C 1.360 177.389 176.094 -0.108 0.000 1.099 307 V CA 2.194 64.466 62.300 -0.046 0.000 1.122 307 V CB -1.511 30.345 31.823 0.055 0.000 0.708 307 V HN 0.448 nan 8.190 nan 0.000 0.490 308 N N 0.079 118.723 118.700 -0.093 0.000 2.398 308 N HA 0.304 5.046 4.740 0.003 0.000 0.188 308 N C 0.295 175.737 175.510 -0.112 0.000 1.122 308 N CA -0.160 52.843 53.050 -0.080 0.000 0.866 308 N CB 0.040 38.501 38.487 -0.043 0.000 0.970 308 N HN 0.457 nan 8.380 nan 0.000 0.462 309 L N 0.501 121.609 121.223 -0.193 0.000 2.439 309 L HA 0.104 4.446 4.340 0.003 0.000 0.261 309 L C 0.740 177.504 176.870 -0.177 0.000 1.153 309 L CA -0.676 54.048 54.840 -0.193 0.000 0.808 309 L CB 0.411 42.298 42.059 -0.286 0.000 1.126 309 L HN 0.179 nan 8.230 nan 0.000 0.460 310 D N 1.117 121.443 120.400 -0.124 0.000 2.583 310 D HA -0.104 4.538 4.640 0.003 0.000 0.232 310 D C 0.878 177.108 176.300 -0.117 0.000 1.128 310 D CA -0.163 53.781 54.000 -0.094 0.000 0.859 310 D CB 1.029 41.788 40.800 -0.067 0.000 1.169 310 D HN 0.270 nan 8.370 nan 0.000 0.481 311 L N 4.849 126.018 121.223 -0.091 0.000 2.079 311 L HA -0.210 4.131 4.340 0.003 0.000 0.210 311 L C 2.239 179.073 176.870 -0.060 0.000 1.081 311 L CA 1.293 56.083 54.840 -0.083 0.000 0.752 311 L CB -0.985 41.044 42.059 -0.050 0.000 0.896 311 L HN 0.532 nan 8.230 nan 0.000 0.433 312 N N -0.309 118.367 118.700 -0.040 0.000 2.166 312 N HA -0.175 4.567 4.740 0.003 0.000 0.186 312 N C 1.345 176.849 175.510 -0.011 0.000 1.019 312 N CA 1.434 54.475 53.050 -0.015 0.000 0.856 312 N CB -0.207 38.275 38.487 -0.008 0.000 0.993 312 N HN 0.386 nan 8.380 nan 0.000 0.426 313 D N 1.116 121.490 120.400 -0.042 0.000 2.183 313 D HA -0.070 4.571 4.640 0.003 0.000 0.203 313 D C 1.982 178.250 176.300 -0.052 0.000 0.969 313 D CA 0.678 54.654 54.000 -0.040 0.000 0.842 313 D CB -0.112 40.649 40.800 -0.066 0.000 0.957 313 D HN 0.378 nan 8.370 nan 0.000 0.484 314 Q N 0.069 119.782 119.800 -0.145 0.000 2.046 314 Q HA -0.078 4.263 4.340 0.003 0.000 0.200 314 Q C 2.305 178.369 176.000 0.106 0.000 0.975 314 Q CA 0.856 56.544 55.803 -0.191 0.000 0.836 314 Q CB 0.066 28.590 28.738 -0.356 0.000 0.896 314 Q HN 0.157 nan 8.270 nan 0.000 0.428 315 V N 0.498 120.449 119.914 0.061 0.000 2.427 315 V HA -0.234 3.888 4.120 0.003 0.000 0.248 315 V C 2.155 178.322 176.094 0.121 0.000 1.051 315 V CA 2.059 64.412 62.300 0.088 0.000 1.048 315 V CB -0.681 31.171 31.823 0.049 0.000 0.666 315 V HN 0.425 nan 8.190 nan 0.000 0.456 316 T N 0.431 115.063 114.554 0.131 0.000 2.777 316 T HA -0.090 4.261 4.350 0.003 0.000 0.266 316 T C 1.873 176.741 174.700 0.279 0.000 1.040 316 T CA 1.421 63.651 62.100 0.218 0.000 1.141 316 T CB -0.263 68.696 68.868 0.152 0.000 0.868 316 T HN 0.301 nan 8.240 nan 0.000 0.444 317 L N 0.220 121.569 121.223 0.211 0.000 2.131 317 L HA -0.054 4.288 4.340 0.003 0.000 0.210 317 L C 2.319 179.324 176.870 0.225 0.000 1.092 317 L CA 0.578 55.556 54.840 0.230 0.000 0.759 317 L CB -0.441 41.786 42.059 0.280 0.000 0.903 317 L HN 0.215 nan 8.230 nan 0.000 0.435 318 L N 0.024 121.376 121.223 0.215 0.000 2.068 318 L HA -0.139 4.202 4.340 0.003 0.000 0.204 318 L C 2.531 179.450 176.870 0.081 0.000 1.076 318 L CA 1.583 56.501 54.840 0.129 0.000 0.753 318 L CB -0.890 41.243 42.059 0.123 0.000 0.910 318 L HN 0.174 nan 8.230 nan 0.000 0.439 319 K N -1.174 119.271 120.400 0.075 0.000 2.044 319 K HA -0.250 4.071 4.320 0.003 0.000 0.210 319 K C 1.976 178.510 176.600 -0.110 0.000 1.049 319 K CA 2.050 58.308 56.287 -0.049 0.000 0.927 319 K CB -0.243 32.182 32.500 -0.126 0.000 0.713 319 K HN 0.272 nan 8.250 nan 0.000 0.443 320 Y N -1.147 119.192 120.300 0.065 0.000 2.500 320 Y HA 0.167 4.719 4.550 0.004 0.000 0.270 320 Y C 2.145 178.077 175.900 0.053 0.000 1.134 320 Y CA 0.613 58.747 58.100 0.057 0.000 1.293 320 Y CB 0.450 38.929 38.460 0.031 0.000 1.063 320 Y HN 0.203 nan 8.280 nan 0.000 0.534 321 G N -1.283 107.618 108.800 0.168 0.000 2.719 321 G HA2 -0.086 3.876 3.960 0.003 0.000 0.211 321 G HA3 -0.086 3.876 3.960 0.003 0.000 0.211 321 G C 1.659 176.571 174.900 0.020 0.000 1.140 321 G CA 0.615 45.766 45.100 0.085 0.000 0.790 321 G HN 0.251 nan 8.290 nan 0.000 0.529 322 V N 0.845 120.757 119.914 -0.003 0.000 2.332 322 V HA -0.245 3.877 4.120 0.003 0.000 0.248 322 V C 2.485 178.454 176.094 -0.208 0.000 1.055 322 V CA 2.736 64.968 62.300 -0.113 0.000 1.038 322 V CB -0.559 31.166 31.823 -0.163 0.000 0.651 322 V HN 0.530 nan 8.190 nan 0.000 0.450 323 H N 0.219 119.188 119.070 -0.168 0.000 2.353 323 H HA -0.118 4.439 4.556 0.003 0.000 0.300 323 H C 2.352 177.542 175.328 -0.229 0.000 1.090 323 H CA 2.188 58.087 56.048 -0.248 0.000 1.327 323 H CB -0.084 29.610 29.762 -0.113 0.000 1.383 323 H HN 0.550 nan 8.280 nan 0.000 0.508 324 E N -0.002 120.210 120.200 0.019 0.000 2.110 324 E HA -0.142 4.210 4.350 0.003 0.000 0.193 324 E C 1.989 178.524 176.600 -0.109 0.000 0.988 324 E CA 1.131 57.515 56.400 -0.026 0.000 0.804 324 E CB -0.017 29.663 29.700 -0.033 0.000 0.745 324 E HN 0.473 nan 8.360 nan 0.000 0.458 325 I N 0.643 121.128 120.570 -0.142 0.000 2.286 325 I HA -0.225 3.946 4.170 0.003 0.000 0.245 325 I C 2.283 178.258 176.117 -0.238 0.000 1.104 325 I CA 0.724 61.925 61.300 -0.166 0.000 1.397 325 I CB -0.105 37.818 38.000 -0.128 0.000 1.072 325 I HN 0.093 nan 8.210 nan 0.000 0.417 326 I N 0.011 120.371 120.570 -0.350 0.000 2.118 326 I HA -0.353 3.818 4.170 0.003 0.000 0.241 326 I C 2.429 178.270 176.117 -0.460 0.000 1.070 326 I CA 1.862 62.877 61.300 -0.475 0.000 1.327 326 I CB -0.403 37.169 38.000 -0.712 0.000 1.034 326 I HN 0.180 nan 8.210 nan 0.000 0.405 327 Y N 0.548 120.719 120.300 -0.215 0.000 2.293 327 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 327 Y C 2.806 178.613 175.900 -0.154 0.000 1.137 327 Y CA 1.193 59.162 58.100 -0.218 0.000 1.202 327 Y CB -1.387 36.881 38.460 -0.320 0.000 0.990 327 Y HN 0.134 nan 8.280 nan 0.000 0.537 328 T N -0.021 114.493 114.554 -0.067 0.000 2.674 328 T HA -0.190 4.162 4.350 0.003 0.000 0.265 328 T C 1.923 176.569 174.700 -0.090 0.000 1.039 328 T CA 1.687 63.709 62.100 -0.130 0.000 1.150 328 T CB -0.317 68.504 68.868 -0.079 0.000 0.864 328 T HN 0.288 nan 8.240 nan 0.000 0.427 329 M N 0.439 119.974 119.600 -0.108 0.000 2.394 329 M HA 0.127 4.609 4.480 0.003 0.000 0.264 329 M C 2.209 178.465 176.300 -0.072 0.000 1.073 329 M CA 0.783 56.015 55.300 -0.113 0.000 1.111 329 M CB -0.369 32.064 32.600 -0.279 0.000 1.401 329 M HN 0.169 nan 8.290 nan 0.000 0.448 330 L N 0.323 121.503 121.223 -0.071 0.000 2.093 330 L HA -0.155 4.187 4.340 0.003 0.000 0.208 330 L C 2.688 179.559 176.870 0.001 0.000 1.085 330 L CA 1.236 56.049 54.840 -0.044 0.000 0.755 330 L CB -0.464 41.572 42.059 -0.037 0.000 0.904 330 L HN 0.294 nan 8.230 nan 0.000 0.435 331 A N -0.816 122.029 122.820 0.041 0.000 1.948 331 A HA -0.232 4.090 4.320 0.003 0.000 0.220 331 A C 2.357 180.009 177.584 0.113 0.000 1.177 331 A CA 2.089 54.178 52.037 0.086 0.000 0.636 331 A CB -0.601 18.479 19.000 0.133 0.000 0.815 331 A HN 0.491 nan 8.150 nan 0.000 0.449 332 S N -0.408 115.358 115.700 0.109 0.000 2.419 332 S HA -0.051 4.421 4.470 0.003 0.000 0.235 332 S C 1.305 175.965 174.600 0.100 0.000 1.019 332 S CA 1.312 59.580 58.200 0.112 0.000 0.982 332 S CB -0.310 62.948 63.200 0.096 0.000 0.789 332 S HN 0.555 nan 8.310 nan 0.000 0.490 333 L N 0.070 121.342 121.223 0.081 0.000 2.653 333 L HA 0.362 4.704 4.340 0.003 0.000 0.231 333 L C 0.166 177.119 176.870 0.139 0.000 1.153 333 L CA -0.003 54.899 54.840 0.103 0.000 0.933 333 L CB -0.317 41.785 42.059 0.072 0.000 1.175 333 L HN 0.221 nan 8.230 nan 0.000 0.473 334 M N 0.185 119.866 119.600 0.134 0.000 2.716 334 M HA 0.400 4.882 4.480 0.003 0.000 0.307 334 M C -0.690 175.752 176.300 0.237 0.000 1.223 334 M CA -0.379 55.035 55.300 0.189 0.000 0.871 334 M CB 2.626 35.266 32.600 0.066 0.000 1.739 334 M HN 0.129 nan 8.290 nan 0.000 0.475 335 N N -0.868 118.030 118.700 0.329 0.000 2.853 335 N HA 0.401 5.143 4.740 0.003 0.000 0.258 335 N C -0.649 175.043 175.510 0.302 0.000 1.444 335 N CA -0.946 52.263 53.050 0.264 0.000 0.837 335 N CB 1.718 40.342 38.487 0.229 0.000 1.489 335 N HN 0.549 nan 8.380 nan 0.000 0.529 336 K N -0.498 120.019 120.400 0.196 0.000 2.286 336 K HA -0.119 4.202 4.320 0.003 0.000 0.203 336 K C 0.011 176.649 176.600 0.064 0.000 1.045 336 K CA 1.459 57.829 56.287 0.139 0.000 0.935 336 K CB -0.161 32.388 32.500 0.081 0.000 0.737 336 K HN 0.468 nan 8.250 nan 0.000 0.460 337 D N -0.160 120.319 120.400 0.131 0.000 2.392 337 D HA 0.103 4.745 4.640 0.003 0.000 0.206 337 D C 0.917 177.295 176.300 0.130 0.000 1.046 337 D CA 0.565 54.629 54.000 0.108 0.000 0.865 337 D CB 1.050 41.960 40.800 0.183 0.000 0.969 337 D HN 0.314 nan 8.370 nan 0.000 0.509 338 G N -0.111 108.865 108.800 0.293 0.000 2.342 338 G HA2 0.379 4.341 3.960 0.003 0.000 0.297 338 G HA3 0.379 4.341 3.960 0.003 0.000 0.297 338 G C -2.086 172.950 174.900 0.227 0.000 1.313 338 G CA -0.388 44.742 45.100 0.051 0.000 0.830 338 G HN 0.033 nan 8.290 nan 0.000 0.506 339 V N 0.357 120.187 119.914 -0.139 0.000 2.656 339 V HA 0.738 4.859 4.120 0.003 0.000 0.307 339 V C -0.189 175.871 176.094 -0.056 0.000 1.051 339 V CA -0.916 61.388 62.300 0.006 0.000 0.893 339 V CB 1.367 33.193 31.823 0.004 0.000 0.999 339 V HN 0.797 nan 8.190 nan 0.000 0.426 340 L N 6.269 127.590 121.223 0.163 0.000 2.439 340 L HA 0.412 4.753 4.340 0.003 0.000 0.269 340 L C -0.131 176.821 176.870 0.135 0.000 1.179 340 L CA 0.044 55.021 54.840 0.227 0.000 0.828 340 L CB 1.098 43.295 42.059 0.230 0.000 1.106 340 L HN 0.528 nan 8.230 nan 0.000 0.467 341 I N 1.439 122.101 120.570 0.153 0.000 2.969 341 I HA 0.176 4.347 4.170 0.003 0.000 0.307 341 I C 0.068 176.268 176.117 0.138 0.000 1.149 341 I CA -0.381 60.998 61.300 0.131 0.000 1.008 341 I CB 2.088 40.166 38.000 0.130 0.000 1.232 341 I HN 0.678 nan 8.210 nan 0.000 0.435 342 S N 4.230 120.008 115.700 0.129 0.000 3.430 342 S HA -0.186 4.286 4.470 0.003 0.000 0.442 342 S C 0.750 175.415 174.600 0.107 0.000 0.845 342 S CA 1.557 59.831 58.200 0.124 0.000 1.357 342 S CB -1.070 62.208 63.200 0.130 0.000 0.925 342 S HN 0.975 nan 8.310 nan 0.000 0.642 343 E N 0.917 121.173 120.200 0.093 0.000 2.805 343 E HA -0.237 4.114 4.350 0.003 0.000 0.266 343 E C 1.102 177.753 176.600 0.087 0.000 1.092 343 E CA 2.462 58.909 56.400 0.079 0.000 0.781 343 E CB -1.519 28.222 29.700 0.069 0.000 1.379 343 E HN 2.353 nan 8.360 nan 0.000 0.433 344 G N -1.279 107.585 108.800 0.107 0.000 2.157 344 G HA2 -0.402 3.559 3.960 0.003 0.000 0.248 344 G HA3 -0.402 3.559 3.960 0.003 0.000 0.248 344 G C 0.589 175.569 174.900 0.133 0.000 0.979 344 G CA 0.483 45.657 45.100 0.123 0.000 0.650 344 G HN 0.468 nan 8.290 nan 0.000 0.529 345 Q N -0.176 119.701 119.800 0.129 0.000 2.444 345 Q HA 0.391 4.733 4.340 0.003 0.000 0.206 345 Q C 1.390 177.502 176.000 0.185 0.000 0.948 345 Q CA 0.633 56.516 55.803 0.133 0.000 0.946 345 Q CB 0.585 29.385 28.738 0.104 0.000 1.027 345 Q HN 0.682 nan 8.270 nan 0.000 0.513 346 G N -0.021 108.904 108.800 0.209 0.000 2.733 346 G HA2 0.576 4.538 3.960 0.003 0.000 0.288 346 G HA3 0.576 4.538 3.960 0.003 0.000 0.288 346 G C -2.033 173.066 174.900 0.331 0.000 1.373 346 G CA -0.550 44.713 45.100 0.272 0.000 0.895 346 G HN 0.094 nan 8.290 nan 0.000 0.479 347 F N 0.643 120.686 119.950 0.155 0.000 2.787 347 F HA 0.608 5.136 4.527 0.003 0.000 0.340 347 F C -0.668 175.227 175.800 0.158 0.000 1.232 347 F CA -0.892 57.193 58.000 0.143 0.000 1.051 347 F CB 1.981 41.047 39.000 0.109 0.000 1.330 347 F HN 0.447 nan 8.300 nan 0.000 0.522 348 M N 6.680 126.096 119.600 -0.307 0.000 2.088 348 M HA 0.327 4.808 4.480 0.003 0.000 0.346 348 M C -0.003 176.104 176.300 -0.322 0.000 1.111 348 M CA -0.472 54.758 55.300 -0.117 0.000 1.017 348 M CB 1.200 33.856 32.600 0.094 0.000 1.568 348 M HN 0.786 nan 8.290 nan 0.000 0.445 349 T N 1.246 115.741 114.554 -0.098 0.000 2.856 349 T HA 0.156 4.508 4.350 0.003 0.000 0.306 349 T C 0.947 175.632 174.700 -0.024 0.000 1.062 349 T CA -0.245 61.828 62.100 -0.045 0.000 1.083 349 T CB 0.951 69.922 68.868 0.172 0.000 0.984 349 T HN 0.931 nan 8.240 nan 0.000 0.542 350 R N 0.430 120.813 120.500 -0.194 0.000 2.092 350 R HA -0.101 4.241 4.340 0.003 0.000 0.231 350 R C 2.351 178.550 176.300 -0.168 0.000 1.119 350 R CA 1.263 57.082 56.100 -0.468 0.000 0.970 350 R CB -0.265 29.531 30.300 -0.840 0.000 0.864 350 R HN 0.889 nan 8.270 nan 0.000 0.440 351 E N 0.244 120.421 120.200 -0.039 0.000 2.038 351 E HA -0.239 4.112 4.350 0.003 0.000 0.195 351 E C 1.681 178.357 176.600 0.126 0.000 1.000 351 E CA 1.425 57.852 56.400 0.044 0.000 0.803 351 E CB -0.356 29.394 29.700 0.084 0.000 0.750 351 E HN 0.303 nan 8.360 nan 0.000 0.448 352 F N 1.712 121.678 119.950 0.027 0.000 2.069 352 F HA -0.192 4.336 4.527 0.003 0.000 0.298 352 F C 2.340 178.174 175.800 0.056 0.000 1.113 352 F CA 1.491 59.516 58.000 0.042 0.000 1.214 352 F CB -0.772 38.251 39.000 0.038 0.000 0.978 352 F HN 0.003 nan 8.300 nan 0.000 0.474 353 L N 0.188 121.343 121.223 -0.115 0.000 2.079 353 L HA -0.261 4.080 4.340 0.003 0.000 0.210 353 L C 2.453 179.289 176.870 -0.056 0.000 1.081 353 L CA 1.921 56.674 54.840 -0.146 0.000 0.752 353 L CB -0.733 41.397 42.059 0.119 0.000 0.896 353 L HN 0.135 nan 8.230 nan 0.000 0.433 354 K N -0.139 120.255 120.400 -0.009 0.000 2.525 354 K HA -0.070 4.251 4.320 0.003 0.000 0.192 354 K C 1.802 178.408 176.600 0.009 0.000 1.029 354 K CA 0.934 57.233 56.287 0.019 0.000 1.029 354 K CB 0.165 32.669 32.500 0.006 0.000 0.814 354 K HN 0.326 nan 8.250 nan 0.000 0.503 355 S N -0.536 115.149 115.700 -0.025 0.000 2.540 355 S HA 0.179 4.650 4.470 0.003 0.000 0.218 355 S C 0.695 175.278 174.600 -0.028 0.000 0.977 355 S CA -0.623 57.577 58.200 -0.001 0.000 0.918 355 S CB -0.098 63.133 63.200 0.052 0.000 0.806 355 S HN 0.080 nan 8.310 nan 0.000 0.496 356 L N 2.045 123.216 121.223 -0.086 0.000 2.473 356 L HA 0.241 4.582 4.340 0.003 0.000 0.265 356 L C 1.240 178.132 176.870 0.037 0.000 1.243 356 L CA -0.777 54.025 54.840 -0.065 0.000 0.822 356 L CB 0.151 42.159 42.059 -0.085 0.000 1.101 356 L HN 0.210 nan 8.230 nan 0.000 0.507 357 R N 0.582 121.126 120.500 0.073 0.000 2.777 357 R HA -0.167 4.175 4.340 0.003 0.000 0.268 357 R C 1.086 177.448 176.300 0.103 0.000 0.979 357 R CA -0.029 56.138 56.100 0.111 0.000 1.117 357 R CB -0.019 30.397 30.300 0.192 0.000 0.985 357 R HN 0.450 nan 8.270 nan 0.000 0.442 358 K N 1.654 122.088 120.400 0.057 0.000 2.059 358 K HA -0.179 4.143 4.320 0.003 0.000 0.212 358 K C -0.627 175.962 176.600 -0.020 0.000 1.050 358 K CA 2.098 58.396 56.287 0.017 0.000 0.927 358 K CB -1.181 31.318 32.500 -0.001 0.000 0.714 358 K HN 0.494 nan 8.250 nan 0.000 0.447 359 P HA -0.059 nan 4.420 nan 0.000 0.215 359 P C 0.842 177.932 177.300 -0.350 0.000 1.157 359 P CA 1.090 64.013 63.100 -0.293 0.000 0.859 359 P CB 0.052 31.435 31.700 -0.528 0.000 0.786 360 F N -0.768 119.130 119.950 -0.087 0.000 2.661 360 F HA 0.162 4.690 4.527 0.003 0.000 0.298 360 F C 2.353 178.175 175.800 0.037 0.000 1.137 360 F CA 0.842 58.795 58.000 -0.078 0.000 1.454 360 F CB -1.231 37.690 39.000 -0.132 0.000 1.103 360 F HN -0.077 nan 8.300 nan 0.000 0.577 361 G N 0.646 109.542 108.800 0.161 0.000 2.402 361 G HA2 -0.247 3.715 3.960 0.003 0.000 0.216 361 G HA3 -0.247 3.715 3.960 0.003 0.000 0.216 361 G C 0.713 175.699 174.900 0.144 0.000 1.162 361 G CA 0.964 46.136 45.100 0.121 0.000 0.777 361 G HN 0.468 nan 8.290 nan 0.000 0.539 362 D N -1.047 119.430 120.400 0.129 0.000 2.434 362 D HA 0.187 4.829 4.640 0.003 0.000 0.232 362 D C 1.251 177.663 176.300 0.186 0.000 1.166 362 D CA -0.664 53.411 54.000 0.125 0.000 0.830 362 D CB -0.003 40.837 40.800 0.067 0.000 0.960 362 D HN 0.199 nan 8.370 nan 0.000 0.497 363 F N 0.935 120.931 119.950 0.076 0.000 2.074 363 F HA 0.097 4.625 4.527 0.003 0.000 0.290 363 F C 1.873 177.757 175.800 0.140 0.000 1.118 363 F CA 1.058 59.123 58.000 0.107 0.000 1.199 363 F CB 0.059 39.170 39.000 0.184 0.000 1.012 363 F HN -0.066 nan 8.300 nan 0.000 0.472 364 M N 0.071 119.789 119.600 0.196 0.000 2.506 364 M HA -0.041 4.441 4.480 0.003 0.000 0.260 364 M C 1.882 178.314 176.300 0.221 0.000 1.104 364 M CA 0.714 56.071 55.300 0.094 0.000 1.112 364 M CB -0.961 31.805 32.600 0.276 0.000 1.401 364 M HN 0.146 nan 8.290 nan 0.000 0.473 365 E N 0.835 121.190 120.200 0.258 0.000 2.049 365 E HA -0.168 4.183 4.350 0.003 0.000 0.198 365 E C -0.641 176.071 176.600 0.187 0.000 1.007 365 E CA 1.694 58.255 56.400 0.268 0.000 0.809 365 E CB -1.585 28.205 29.700 0.150 0.000 0.749 365 E HN 0.331 nan 8.360 nan 0.000 0.450 366 P HA -0.154 nan 4.420 nan 0.000 0.219 366 P C 0.961 178.263 177.300 0.003 0.000 1.146 366 P CA 1.377 64.488 63.100 0.019 0.000 0.808 366 P CB 0.024 31.691 31.700 -0.055 0.000 0.779 367 K N -0.864 119.491 120.400 -0.075 0.000 2.103 367 K HA -0.017 4.305 4.320 0.003 0.000 0.204 367 K C 2.132 178.721 176.600 -0.018 0.000 1.052 367 K CA 0.918 57.133 56.287 -0.119 0.000 0.945 367 K CB -1.149 31.188 32.500 -0.272 0.000 0.722 367 K HN 0.196 nan 8.250 nan 0.000 0.443 368 F N 2.521 122.508 119.950 0.062 0.000 2.186 368 F HA -0.093 4.436 4.527 0.003 0.000 0.299 368 F C 2.296 178.140 175.800 0.073 0.000 1.090 368 F CA 1.253 59.296 58.000 0.071 0.000 1.307 368 F CB -0.264 38.770 39.000 0.055 0.000 1.019 368 F HN 0.129 nan 8.300 nan 0.000 0.489 369 E N -0.647 119.704 120.200 0.251 0.000 2.051 369 E HA -0.242 4.110 4.350 0.003 0.000 0.192 369 E C 2.080 178.773 176.600 0.155 0.000 0.991 369 E CA 1.453 57.955 56.400 0.171 0.000 0.799 369 E CB -0.544 29.238 29.700 0.137 0.000 0.748 369 E HN 0.414 nan 8.360 nan 0.000 0.449 370 F N 1.889 121.861 119.950 0.037 0.000 2.102 370 F HA -0.136 4.392 4.527 0.002 0.000 0.298 370 F C 2.276 178.129 175.800 0.089 0.000 1.105 370 F CA 1.416 59.436 58.000 0.033 0.000 1.239 370 F CB -0.417 38.559 39.000 -0.041 0.000 0.991 370 F HN -0.063 nan 8.300 nan 0.000 0.474 371 A N 0.086 122.897 122.820 -0.016 0.000 1.908 371 A HA -0.147 4.175 4.320 0.003 0.000 0.218 371 A C 2.340 179.911 177.584 -0.023 0.000 1.181 371 A CA 2.064 54.072 52.037 -0.048 0.000 0.627 371 A CB -1.463 17.570 19.000 0.056 0.000 0.818 371 A HN 0.307 nan 8.150 nan 0.000 0.445 372 V N 0.091 120.026 119.914 0.034 0.000 2.255 372 V HA -0.314 3.808 4.120 0.003 0.000 0.247 372 V C 2.517 178.592 176.094 -0.033 0.000 1.051 372 V CA 2.520 64.841 62.300 0.035 0.000 1.018 372 V CB -0.659 31.204 31.823 0.067 0.000 0.641 372 V HN 0.569 nan 8.190 nan 0.000 0.445 373 K N -1.106 119.251 120.400 -0.072 0.000 2.057 373 K HA -0.156 4.165 4.320 0.003 0.000 0.206 373 K C 2.110 178.605 176.600 -0.175 0.000 1.050 373 K CA 1.698 57.922 56.287 -0.105 0.000 0.935 373 K CB -0.345 32.109 32.500 -0.077 0.000 0.715 373 K HN 0.394 nan 8.250 nan 0.000 0.439 374 F N 2.914 122.570 119.950 -0.490 0.000 2.102 374 F HA -0.200 4.329 4.527 0.002 0.000 0.298 374 F C 1.719 177.356 175.800 -0.270 0.000 1.105 374 F CA 1.493 59.193 58.000 -0.501 0.000 1.239 374 F CB -0.213 38.298 39.000 -0.814 0.000 0.991 374 F HN 0.036 nan 8.300 nan 0.000 0.474 375 N N 0.608 119.246 118.700 -0.104 0.000 2.443 375 N HA -0.100 4.642 4.740 0.003 0.000 0.184 375 N C 1.777 177.194 175.510 -0.154 0.000 1.037 375 N CA 1.004 53.989 53.050 -0.108 0.000 0.896 375 N CB -0.637 37.856 38.487 0.009 0.000 0.959 375 N HN 0.387 nan 8.380 nan 0.000 0.442 376 A N 0.391 123.115 122.820 -0.159 0.000 2.172 376 A HA 0.007 4.328 4.320 0.003 0.000 0.216 376 A C 2.022 179.494 177.584 -0.188 0.000 1.154 376 A CA 0.545 52.501 52.037 -0.135 0.000 0.701 376 A CB -0.424 18.511 19.000 -0.108 0.000 0.789 376 A HN 0.232 nan 8.150 nan 0.000 0.465 377 L N -1.410 119.632 121.223 -0.301 0.000 2.509 377 L HA 0.042 4.384 4.340 0.003 0.000 0.222 377 L C 0.262 176.945 176.870 -0.312 0.000 1.123 377 L CA 0.255 54.880 54.840 -0.357 0.000 0.856 377 L CB -0.489 41.237 42.059 -0.555 0.000 0.985 377 L HN 0.430 nan 8.230 nan 0.000 0.456 378 E N 0.810 120.873 120.200 -0.228 0.000 2.228 378 E HA -0.218 4.134 4.350 0.003 0.000 0.213 378 E C -0.566 175.981 176.600 -0.088 0.000 1.282 378 E CA -0.085 56.246 56.400 -0.116 0.000 0.707 378 E CB -0.976 28.696 29.700 -0.045 0.000 1.150 378 E HN 0.136 nan 8.360 nan 0.000 0.362 379 L N 1.110 122.229 121.223 -0.174 0.000 2.439 379 L HA 0.307 4.648 4.340 0.003 0.000 0.261 379 L C 0.854 177.736 176.870 0.019 0.000 1.153 379 L CA 0.226 55.005 54.840 -0.100 0.000 0.808 379 L CB 0.741 42.672 42.059 -0.212 0.000 1.126 379 L HN 0.206 nan 8.230 nan 0.000 0.460 380 D N -1.661 118.778 120.400 0.065 0.000 2.621 380 D HA 0.241 4.883 4.640 0.003 0.000 0.255 380 D C 0.268 176.585 176.300 0.028 0.000 1.122 380 D CA -0.538 53.493 54.000 0.052 0.000 1.096 380 D CB 0.470 41.288 40.800 0.030 0.000 1.282 380 D HN 0.407 nan 8.370 nan 0.000 0.619 381 D N -0.418 120.012 120.400 0.050 0.000 2.123 381 D HA -0.184 4.458 4.640 0.003 0.000 0.196 381 D C 1.978 178.192 176.300 -0.144 0.000 0.992 381 D CA 2.087 56.053 54.000 -0.056 0.000 0.833 381 D CB -0.213 40.715 40.800 0.213 0.000 0.954 381 D HN 0.487 nan 8.370 nan 0.000 0.455 382 S N 1.232 116.901 115.700 -0.052 0.000 2.368 382 S HA -0.169 4.302 4.470 0.003 0.000 0.225 382 S C 1.547 176.112 174.600 -0.058 0.000 1.030 382 S CA 1.085 59.200 58.200 -0.142 0.000 0.999 382 S CB -0.168 62.781 63.200 -0.418 0.000 0.844 382 S HN 0.096 nan 8.310 nan 0.000 0.459 383 D N 2.062 122.446 120.400 -0.027 0.000 2.084 383 D HA 0.034 4.676 4.640 0.003 0.000 0.196 383 D C 2.112 178.454 176.300 0.069 0.000 0.985 383 D CA 1.033 55.056 54.000 0.037 0.000 0.826 383 D CB -0.499 40.335 40.800 0.057 0.000 0.978 383 D HN 0.365 nan 8.370 nan 0.000 0.456 384 L N 1.043 122.280 121.223 0.024 0.000 2.127 384 L HA -0.169 4.172 4.340 0.003 0.000 0.211 384 L C 2.609 179.501 176.870 0.035 0.000 1.089 384 L CA 0.972 55.874 54.840 0.103 0.000 0.757 384 L CB -0.454 41.652 42.059 0.077 0.000 0.899 384 L HN -0.025 nan 8.230 nan 0.000 0.434 385 A N 0.522 123.206 122.820 -0.226 0.000 1.908 385 A HA -0.201 4.120 4.320 0.003 0.000 0.218 385 A C 2.150 179.872 177.584 0.230 0.000 1.181 385 A CA 1.633 53.614 52.037 -0.093 0.000 0.627 385 A CB -0.485 18.460 19.000 -0.092 0.000 0.818 385 A HN 0.326 nan 8.150 nan 0.000 0.445 386 I N -1.770 118.922 120.570 0.203 0.000 2.233 386 I HA -0.147 4.025 4.170 0.003 0.000 0.243 386 I C 2.368 178.659 176.117 0.290 0.000 1.093 386 I CA 1.191 62.635 61.300 0.241 0.000 1.380 386 I CB -1.559 36.559 38.000 0.197 0.000 1.067 386 I HN 0.377 nan 8.210 nan 0.000 0.413 387 F N 2.429 122.469 119.950 0.150 0.000 2.091 387 F HA -0.215 4.314 4.527 0.002 0.000 0.299 387 F C 2.472 178.372 175.800 0.166 0.000 1.103 387 F CA 1.532 59.632 58.000 0.167 0.000 1.228 387 F CB -0.569 38.541 39.000 0.183 0.000 0.984 387 F HN -0.093 nan 8.300 nan 0.000 0.477 388 I N 0.044 120.660 120.570 0.075 0.000 2.264 388 I HA -0.349 3.823 4.170 0.003 0.000 0.248 388 I C 2.613 178.765 176.117 0.060 0.000 1.111 388 I CA 1.237 62.526 61.300 -0.020 0.000 1.382 388 I CB -0.889 37.163 38.000 0.086 0.000 1.060 388 I HN 0.253 nan 8.210 nan 0.000 0.418 389 A N 0.260 123.197 122.820 0.195 0.000 1.898 389 A HA -0.128 4.194 4.320 0.003 0.000 0.216 389 A C 2.433 180.054 177.584 0.062 0.000 1.181 389 A CA 1.449 53.577 52.037 0.151 0.000 0.620 389 A CB -0.871 18.234 19.000 0.175 0.000 0.819 389 A HN 0.222 nan 8.150 nan 0.000 0.442 390 V N 0.463 120.406 119.914 0.048 0.000 2.287 390 V HA -0.312 3.810 4.120 0.003 0.000 0.248 390 V C 2.432 178.500 176.094 -0.043 0.000 1.053 390 V CA 2.212 64.533 62.300 0.034 0.000 1.027 390 V CB -0.696 31.180 31.823 0.089 0.000 0.646 390 V HN 0.592 nan 8.190 nan 0.000 0.447 391 I N -0.531 119.932 120.570 -0.179 0.000 2.264 391 I HA -0.282 3.890 4.170 0.003 0.000 0.248 391 I C 2.242 178.327 176.117 -0.053 0.000 1.111 391 I CA 1.811 63.006 61.300 -0.174 0.000 1.382 391 I CB -0.319 37.500 38.000 -0.301 0.000 1.060 391 I HN 0.275 nan 8.210 nan 0.000 0.418 392 I N 0.092 120.650 120.570 -0.020 0.000 2.286 392 I HA -0.208 3.964 4.170 0.003 0.000 0.245 392 I C 1.208 177.378 176.117 0.087 0.000 1.104 392 I CA 0.819 62.136 61.300 0.029 0.000 1.397 392 I CB -0.059 37.929 38.000 -0.019 0.000 1.072 392 I HN 0.135 nan 8.210 nan 0.000 0.417 393 L N 1.188 122.461 121.223 0.083 0.000 2.955 393 L HA 0.141 4.483 4.340 0.003 0.000 0.238 393 L C 1.583 178.493 176.870 0.066 0.000 1.359 393 L CA 0.493 55.396 54.840 0.106 0.000 1.214 393 L CB -0.917 41.208 42.059 0.110 0.000 1.600 393 L HN 0.158 nan 8.230 nan 0.000 0.442 394 S N 0.896 116.627 115.700 0.051 0.000 2.361 394 S HA 0.055 4.526 4.470 0.003 0.000 0.214 394 S C 1.697 176.310 174.600 0.021 0.000 1.034 394 S CA 1.517 59.734 58.200 0.028 0.000 1.025 394 S CB 0.113 63.322 63.200 0.015 0.000 0.996 394 S HN 0.718 nan 8.310 nan 0.000 0.422 395 G N 1.117 109.923 108.800 0.010 0.000 2.316 395 G HA2 -0.192 3.770 3.960 0.003 0.000 0.203 395 G HA3 -0.192 3.770 3.960 0.003 0.000 0.203 395 G C 0.338 175.223 174.900 -0.025 0.000 0.999 395 G CA 0.564 45.663 45.100 -0.002 0.000 0.649 395 G HN 0.597 nan 8.290 nan 0.000 0.489 396 D N 0.463 120.841 120.400 -0.036 0.000 2.368 396 D HA 0.202 4.844 4.640 0.003 0.000 0.218 396 D C 0.825 177.057 176.300 -0.114 0.000 1.112 396 D CA -0.390 53.575 54.000 -0.059 0.000 0.834 396 D CB 0.019 40.794 40.800 -0.042 0.000 0.953 396 D HN 0.225 nan 8.370 nan 0.000 0.505 397 R N 2.259 122.674 120.500 -0.141 0.000 2.590 397 R HA 0.258 4.600 4.340 0.003 0.000 0.274 397 R C -2.084 174.014 176.300 -0.336 0.000 1.061 397 R CA -1.636 54.279 56.100 -0.309 0.000 1.081 397 R CB -0.591 29.545 30.300 -0.274 0.000 0.984 397 R HN 0.212 nan 8.270 nan 0.000 0.448 398 P HA 0.063 nan 4.420 nan 0.000 0.271 398 P C 0.464 177.642 177.300 -0.205 0.000 1.216 398 P CA 0.193 63.116 63.100 -0.296 0.000 0.776 398 P CB 0.711 32.249 31.700 -0.270 0.000 0.881 399 G N 1.693 110.437 108.800 -0.093 0.000 2.176 399 G HA2 -0.230 3.731 3.960 0.003 0.000 0.253 399 G HA3 -0.230 3.731 3.960 0.003 0.000 0.253 399 G C 0.102 174.986 174.900 -0.027 0.000 0.979 399 G CA -0.250 44.829 45.100 -0.035 0.000 0.641 399 G HN 0.475 nan 8.290 nan 0.000 0.530 400 L N 0.247 121.442 121.223 -0.047 0.000 2.485 400 L HA 0.267 4.609 4.340 0.003 0.000 0.275 400 L C 2.021 178.877 176.870 -0.024 0.000 1.207 400 L CA -0.202 54.620 54.840 -0.031 0.000 0.855 400 L CB 0.653 42.689 42.059 -0.037 0.000 1.114 400 L HN 0.131 nan 8.230 nan 0.000 0.485 401 L N 1.903 123.114 121.223 -0.021 0.000 2.253 401 L HA 0.105 4.447 4.340 0.003 0.000 0.205 401 L C 0.703 177.560 176.870 -0.021 0.000 1.078 401 L CA 0.525 55.353 54.840 -0.019 0.000 0.805 401 L CB -0.013 42.035 42.059 -0.019 0.000 0.963 401 L HN 0.609 nan 8.230 nan 0.000 0.459 402 N N -0.600 118.086 118.700 -0.025 0.000 2.716 402 N HA 0.148 4.890 4.740 0.003 0.000 0.253 402 N C 0.347 175.845 175.510 -0.021 0.000 1.170 402 N CA -0.075 52.961 53.050 -0.023 0.000 0.807 402 N CB 1.322 39.792 38.487 -0.027 0.000 1.183 402 N HN -0.227 nan 8.380 nan 0.000 0.524 403 V N 2.538 122.442 119.914 -0.016 0.000 2.626 403 V HA -0.167 3.954 4.120 0.003 0.000 0.252 403 V C 2.405 178.496 176.094 -0.005 0.000 1.067 403 V CA 1.452 63.746 62.300 -0.011 0.000 1.081 403 V CB -0.395 31.421 31.823 -0.012 0.000 0.686 403 V HN 0.588 nan 8.190 nan 0.000 0.468 404 K N 1.011 121.407 120.400 -0.005 0.000 1.987 404 K HA -0.179 4.143 4.320 0.003 0.000 0.216 404 K C -0.060 176.542 176.600 0.002 0.000 1.051 404 K CA 2.184 58.470 56.287 -0.001 0.000 0.942 404 K CB -1.187 31.311 32.500 -0.003 0.000 0.722 404 K HN 0.420 nan 8.250 nan 0.000 0.444 405 P HA -0.162 nan 4.420 nan 0.000 0.218 405 P C 1.403 178.709 177.300 0.011 0.000 1.148 405 P CA 1.443 64.543 63.100 -0.000 0.000 0.822 405 P CB -0.105 31.587 31.700 -0.014 0.000 0.784 406 I N 0.346 120.922 120.570 0.010 0.000 2.202 406 I HA -0.198 3.974 4.170 0.003 0.000 0.242 406 I C 2.525 178.664 176.117 0.038 0.000 1.091 406 I CA 1.537 62.854 61.300 0.029 0.000 1.368 406 I CB -0.710 37.305 38.000 0.024 0.000 1.058 406 I HN -0.050 nan 8.210 nan 0.000 0.410 407 E N 0.540 120.757 120.200 0.027 0.000 2.152 407 E HA -0.188 4.163 4.350 0.003 0.000 0.192 407 E C 1.594 178.216 176.600 0.037 0.000 0.983 407 E CA 0.875 57.294 56.400 0.032 0.000 0.818 407 E CB -0.044 29.670 29.700 0.023 0.000 0.758 407 E HN 0.455 nan 8.360 nan 0.000 0.467 408 D N 0.867 121.285 120.400 0.030 0.000 2.117 408 D HA -0.124 4.517 4.640 0.003 0.000 0.197 408 D C 2.014 178.338 176.300 0.039 0.000 0.987 408 D CA 0.892 54.910 54.000 0.030 0.000 0.829 408 D CB -0.077 40.736 40.800 0.020 0.000 0.961 408 D HN 0.189 nan 8.370 nan 0.000 0.460 409 I N 0.724 121.321 120.570 0.044 0.000 2.202 409 I HA -0.253 3.919 4.170 0.003 0.000 0.242 409 I C 2.663 178.821 176.117 0.069 0.000 1.091 409 I CA 0.926 62.260 61.300 0.057 0.000 1.368 409 I CB -0.267 37.775 38.000 0.069 0.000 1.058 409 I HN -0.023 nan 8.210 nan 0.000 0.410 410 Q N 0.798 120.642 119.800 0.073 0.000 2.135 410 Q HA -0.315 4.027 4.340 0.003 0.000 0.204 410 Q C 1.758 177.813 176.000 0.093 0.000 0.981 410 Q CA 2.371 58.224 55.803 0.084 0.000 0.856 410 Q CB -0.103 28.680 28.738 0.075 0.000 0.902 410 Q HN 0.518 nan 8.270 nan 0.000 0.425 411 D N -0.223 120.223 120.400 0.078 0.000 2.104 411 D HA -0.214 4.428 4.640 0.003 0.000 0.194 411 D C 1.658 178.007 176.300 0.081 0.000 0.994 411 D CA 1.756 55.805 54.000 0.081 0.000 0.830 411 D CB -0.249 40.588 40.800 0.060 0.000 0.959 411 D HN 0.353 nan 8.370 nan 0.000 0.452 412 N N -1.015 117.724 118.700 0.065 0.000 2.166 412 N HA -0.124 4.618 4.740 0.003 0.000 0.186 412 N C 1.949 177.500 175.510 0.069 0.000 1.019 412 N CA 0.513 53.596 53.050 0.056 0.000 0.856 412 N CB -0.021 38.493 38.487 0.044 0.000 0.993 412 N HN 0.218 nan 8.380 nan 0.000 0.426 413 L N 0.571 121.848 121.223 0.089 0.000 2.093 413 L HA -0.143 4.199 4.340 0.003 0.000 0.208 413 L C 2.158 179.113 176.870 0.142 0.000 1.085 413 L CA 0.701 55.608 54.840 0.112 0.000 0.755 413 L CB -0.281 41.850 42.059 0.121 0.000 0.904 413 L HN 0.255 nan 8.230 nan 0.000 0.435 414 L N -0.934 120.392 121.223 0.172 0.000 2.056 414 L HA -0.225 4.117 4.340 0.003 0.000 0.207 414 L C 2.694 179.636 176.870 0.119 0.000 1.078 414 L CA 1.252 56.257 54.840 0.276 0.000 0.749 414 L CB -0.493 41.771 42.059 0.340 0.000 0.901 414 L HN 0.285 nan 8.230 nan 0.000 0.433 415 Q N -0.275 119.562 119.800 0.061 0.000 2.061 415 Q HA -0.243 4.099 4.340 0.003 0.000 0.204 415 Q C 2.454 178.410 176.000 -0.073 0.000 0.984 415 Q CA 1.794 57.578 55.803 -0.032 0.000 0.846 415 Q CB -0.351 28.387 28.738 0.001 0.000 0.902 415 Q HN 0.586 nan 8.270 nan 0.000 0.421 416 A N 0.793 123.609 122.820 -0.007 0.000 1.902 416 A HA -0.185 4.136 4.320 0.003 0.000 0.217 416 A C 2.045 179.617 177.584 -0.020 0.000 1.181 416 A CA 1.258 53.294 52.037 -0.002 0.000 0.623 416 A CB -0.632 18.396 19.000 0.047 0.000 0.818 416 A HN 0.354 nan 8.150 nan 0.000 0.443 417 L N 0.155 121.387 121.223 0.016 0.000 2.046 417 L HA -0.148 4.194 4.340 0.003 0.000 0.208 417 L C 2.265 179.032 176.870 -0.171 0.000 1.077 417 L CA 2.732 57.598 54.840 0.045 0.000 0.747 417 L CB -0.686 41.534 42.059 0.267 0.000 0.896 417 L HN 0.624 nan 8.230 nan 0.000 0.432 418 E N -0.807 119.054 120.200 -0.565 0.000 2.031 418 E HA -0.274 4.077 4.350 0.003 0.000 0.193 418 E C 2.207 178.581 176.600 -0.377 0.000 0.994 418 E CA 1.591 57.434 56.400 -0.928 0.000 0.800 418 E CB -0.318 28.606 29.700 -1.292 0.000 0.752 418 E HN 0.423 nan 8.360 nan 0.000 0.447 419 L N 1.304 122.381 121.223 -0.243 0.000 2.046 419 L HA -0.211 4.131 4.340 0.003 0.000 0.208 419 L C 2.488 179.305 176.870 -0.088 0.000 1.077 419 L CA 2.176 56.937 54.840 -0.132 0.000 0.747 419 L CB -0.760 41.246 42.059 -0.089 0.000 0.896 419 L HN 0.225 nan 8.230 nan 0.000 0.432 420 Q N -0.245 119.513 119.800 -0.071 0.000 2.061 420 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 420 Q C 2.068 178.067 176.000 -0.001 0.000 0.984 420 Q CA 2.317 58.101 55.803 -0.031 0.000 0.846 420 Q CB -0.629 28.106 28.738 -0.004 0.000 0.902 420 Q HN 0.620 nan 8.270 nan 0.000 0.421 421 L N -0.052 121.175 121.223 0.007 0.000 2.201 421 L HA -0.126 4.216 4.340 0.003 0.000 0.212 421 L C 2.357 179.267 176.870 0.068 0.000 1.105 421 L CA 1.240 56.130 54.840 0.083 0.000 0.775 421 L CB -0.417 41.662 42.059 0.033 0.000 0.913 421 L HN 0.219 nan 8.230 nan 0.000 0.440 422 K N 0.078 120.471 120.400 -0.011 0.000 2.167 422 K HA -0.036 4.286 4.320 0.003 0.000 0.203 422 K C 2.054 178.645 176.600 -0.013 0.000 1.052 422 K CA 0.922 57.201 56.287 -0.013 0.000 0.956 422 K CB 0.062 32.534 32.500 -0.047 0.000 0.735 422 K HN 0.309 nan 8.250 nan 0.000 0.451 423 L N 0.553 121.759 121.223 -0.029 0.000 2.127 423 L HA -0.064 4.277 4.340 0.003 0.000 0.203 423 L C 2.065 178.890 176.870 -0.075 0.000 1.080 423 L CA 0.724 55.536 54.840 -0.047 0.000 0.768 423 L CB -0.288 41.739 42.059 -0.053 0.000 0.924 423 L HN 0.123 nan 8.230 nan 0.000 0.444 424 N N -0.916 117.731 118.700 -0.087 0.000 2.416 424 N HA -0.097 4.644 4.740 0.003 0.000 0.177 424 N C 0.557 175.800 175.510 -0.446 0.000 1.036 424 N CA 0.856 53.762 53.050 -0.240 0.000 0.901 424 N CB 0.296 38.645 38.487 -0.231 0.000 0.976 424 N HN 0.290 nan 8.380 nan 0.000 0.444 425 H N -1.027 118.011 119.070 -0.053 0.000 2.716 425 H HA 0.202 4.760 4.556 0.003 0.000 0.230 425 H C -1.831 173.473 175.328 -0.040 0.000 1.401 425 H CA -1.028 54.991 56.048 -0.048 0.000 1.168 425 H CB 1.212 30.942 29.762 -0.053 0.000 1.935 425 H HN 0.258 nan 8.280 nan 0.000 0.538 426 P HA -0.197 nan 4.420 nan 0.000 0.218 426 P C 0.811 178.122 177.300 0.018 0.000 1.146 426 P CA 1.360 64.468 63.100 0.013 0.000 0.820 426 P CB 0.467 32.160 31.700 -0.013 0.000 0.778 427 E N -0.591 119.624 120.200 0.024 0.000 2.465 427 E HA 0.092 4.444 4.350 0.003 0.000 0.191 427 E C 0.458 177.071 176.600 0.021 0.000 1.053 427 E CA 0.101 56.511 56.400 0.017 0.000 0.869 427 E CB 0.080 29.786 29.700 0.010 0.000 0.977 427 E HN 0.086 nan 8.360 nan 0.000 0.483 428 S N 1.394 117.115 115.700 0.035 0.000 2.512 428 S HA 0.158 4.630 4.470 0.003 0.000 0.291 428 S C -0.136 174.464 174.600 -0.001 0.000 1.151 428 S CA -0.323 57.882 58.200 0.009 0.000 1.120 428 S CB 0.392 63.588 63.200 -0.007 0.000 1.029 428 S HN 0.056 nan 8.310 nan 0.000 0.485 429 S N 3.265 118.963 115.700 -0.003 0.000 2.546 429 S HA 0.070 4.542 4.470 0.003 0.000 0.290 429 S C 0.652 175.253 174.600 0.001 0.000 1.290 429 S CA 0.399 58.600 58.200 0.002 0.000 1.069 429 S CB 0.038 63.238 63.200 -0.001 0.000 0.846 429 S HN 0.893 nan 8.310 nan 0.000 0.495 430 Q N 2.375 122.188 119.800 0.022 0.000 2.434 430 Q HA -0.183 4.158 4.340 0.003 0.000 0.299 430 Q C 0.266 176.282 176.000 0.026 0.000 1.286 430 Q CA 0.790 56.617 55.803 0.040 0.000 0.872 430 Q CB -1.794 26.959 28.738 0.024 0.000 1.193 430 Q HN 0.765 nan 8.270 nan 0.000 0.466 431 L N -0.633 120.599 121.223 0.014 0.000 2.201 431 L HA 0.018 4.360 4.340 0.003 0.000 0.212 431 L C 1.511 178.396 176.870 0.024 0.000 1.105 431 L CA 1.948 56.761 54.840 -0.045 0.000 0.775 431 L CB -0.420 41.562 42.059 -0.128 0.000 0.913 431 L HN 0.538 nan 8.230 nan 0.000 0.440 432 F N 0.598 120.502 119.950 -0.076 0.000 2.046 432 F HA -0.211 4.317 4.527 0.002 0.000 0.297 432 F C 2.373 178.153 175.800 -0.033 0.000 1.123 432 F CA 1.506 59.479 58.000 -0.045 0.000 1.199 432 F CB -1.048 37.946 39.000 -0.010 0.000 0.972 432 F HN 0.150 nan 8.300 nan 0.000 0.474 433 A N 0.353 123.143 122.820 -0.049 0.000 1.883 433 A HA -0.249 4.072 4.320 0.003 0.000 0.217 433 A C 2.306 179.816 177.584 -0.123 0.000 1.186 433 A CA 2.136 54.083 52.037 -0.151 0.000 0.624 433 A CB -0.811 18.159 19.000 -0.050 0.000 0.822 433 A HN 0.487 nan 8.150 nan 0.000 0.444 434 K N -0.988 119.360 120.400 -0.087 0.000 2.097 434 K HA -0.127 4.194 4.320 0.003 0.000 0.206 434 K C 1.932 178.463 176.600 -0.114 0.000 1.049 434 K CA 1.378 57.610 56.287 -0.092 0.000 0.933 434 K CB -0.381 32.058 32.500 -0.102 0.000 0.717 434 K HN 0.412 nan 8.250 nan 0.000 0.442 435 L N 1.505 122.630 121.223 -0.164 0.000 2.027 435 L HA -0.127 4.214 4.340 0.003 0.000 0.206 435 L C 1.859 178.670 176.870 -0.098 0.000 1.074 435 L CA 1.514 56.215 54.840 -0.231 0.000 0.745 435 L CB -0.395 41.458 42.059 -0.343 0.000 0.898 435 L HN 0.123 nan 8.230 nan 0.000 0.433 436 L N -0.340 120.826 121.223 -0.095 0.000 2.083 436 L HA -0.241 4.101 4.340 0.003 0.000 0.209 436 L C 2.696 179.593 176.870 0.044 0.000 1.083 436 L CA 1.740 56.576 54.840 -0.007 0.000 0.752 436 L CB -0.771 41.175 42.059 -0.189 0.000 0.899 436 L HN 0.546 nan 8.230 nan 0.000 0.433 437 Q N -0.489 119.313 119.800 0.003 0.000 2.369 437 Q HA -0.192 4.150 4.340 0.003 0.000 0.206 437 Q C 1.746 177.806 176.000 0.100 0.000 0.963 437 Q CA 0.837 56.661 55.803 0.036 0.000 0.894 437 Q CB -0.178 28.565 28.738 0.008 0.000 0.965 437 Q HN 0.140 nan 8.270 nan 0.000 0.475 438 K N 0.961 121.447 120.400 0.143 0.000 2.362 438 K HA 0.060 4.382 4.320 0.003 0.000 0.200 438 K C 1.665 178.474 176.600 0.349 0.000 1.046 438 K CA 1.039 57.493 56.287 0.279 0.000 0.952 438 K CB -0.085 32.623 32.500 0.347 0.000 0.753 438 K HN 0.344 nan 8.250 nan 0.000 0.466 439 M N -0.172 119.595 119.600 0.277 0.000 2.374 439 M HA -0.130 4.352 4.480 0.003 0.000 0.264 439 M C 1.875 178.244 176.300 0.115 0.000 1.067 439 M CA 1.699 57.132 55.300 0.221 0.000 1.103 439 M CB -0.537 32.178 32.600 0.191 0.000 1.402 439 M HN 0.249 nan 8.290 nan 0.000 0.444 440 T N -1.980 112.637 114.554 0.105 0.000 2.777 440 T HA -0.130 4.221 4.350 0.003 0.000 0.266 440 T C 1.130 175.859 174.700 0.048 0.000 1.040 440 T CA 1.795 63.931 62.100 0.061 0.000 1.141 440 T CB -0.492 68.408 68.868 0.053 0.000 0.868 440 T HN 0.282 nan 8.240 nan 0.000 0.444 441 D N 1.136 121.596 120.400 0.100 0.000 2.144 441 D HA 0.053 4.694 4.640 0.003 0.000 0.199 441 D C 2.105 178.339 176.300 -0.111 0.000 0.984 441 D CA 0.653 54.705 54.000 0.087 0.000 0.834 441 D CB -0.349 40.630 40.800 0.298 0.000 0.955 441 D HN 0.284 nan 8.370 nan 0.000 0.465 442 L N 0.056 121.167 121.223 -0.187 0.000 1.994 442 L HA -0.195 4.146 4.340 0.003 0.000 0.208 442 L C 2.466 179.197 176.870 -0.231 0.000 1.071 442 L CA 1.184 55.766 54.840 -0.429 0.000 0.745 442 L CB -0.103 41.800 42.059 -0.259 0.000 0.892 442 L HN -0.049 nan 8.230 nan 0.000 0.431 443 R N -0.443 119.997 120.500 -0.101 0.000 2.091 443 R HA -0.230 4.112 4.340 0.003 0.000 0.238 443 R C 2.277 178.536 176.300 -0.069 0.000 1.136 443 R CA 1.555 57.620 56.100 -0.058 0.000 0.959 443 R CB -0.323 29.965 30.300 -0.019 0.000 0.856 443 R HN 0.376 nan 8.270 nan 0.000 0.437 444 Q N -0.423 119.333 119.800 -0.074 0.000 2.079 444 Q HA -0.123 4.219 4.340 0.003 0.000 0.200 444 Q C 1.721 177.657 176.000 -0.106 0.000 0.974 444 Q CA 1.151 56.916 55.803 -0.064 0.000 0.840 444 Q CB 0.076 28.791 28.738 -0.038 0.000 0.898 444 Q HN 0.246 nan 8.270 nan 0.000 0.430 445 I N 0.083 120.539 120.570 -0.190 0.000 2.163 445 I HA -0.246 3.926 4.170 0.003 0.000 0.243 445 I C 2.353 178.318 176.117 -0.255 0.000 1.085 445 I CA 1.029 62.156 61.300 -0.288 0.000 1.347 445 I CB -1.315 36.372 38.000 -0.522 0.000 1.044 445 I HN 0.115 nan 8.210 nan 0.000 0.408 446 V N 0.712 120.508 119.914 -0.196 0.000 2.233 446 V HA -0.304 3.818 4.120 0.003 0.000 0.247 446 V C 2.582 178.662 176.094 -0.024 0.000 1.050 446 V CA 2.435 64.692 62.300 -0.071 0.000 1.010 446 V CB -1.163 30.651 31.823 -0.015 0.000 0.637 446 V HN 0.422 nan 8.190 nan 0.000 0.444 447 T N -0.642 113.891 114.554 -0.035 0.000 2.624 447 T HA -0.314 4.037 4.350 0.003 0.000 0.268 447 T C 1.878 176.576 174.700 -0.004 0.000 1.041 447 T CA 2.160 64.251 62.100 -0.015 0.000 1.159 447 T CB -0.325 68.533 68.868 -0.017 0.000 0.863 447 T HN 0.575 nan 8.240 nan 0.000 0.434 448 E N -0.283 119.905 120.200 -0.020 0.000 2.070 448 E HA -0.245 4.106 4.350 0.003 0.000 0.197 448 E C 2.194 178.798 176.600 0.007 0.000 1.004 448 E CA 1.238 57.627 56.400 -0.019 0.000 0.805 448 E CB -0.138 29.537 29.700 -0.043 0.000 0.744 448 E HN 0.549 nan 8.360 nan 0.000 0.451 449 H N 0.273 119.288 119.070 -0.090 0.000 2.321 449 H HA -0.118 4.440 4.556 0.003 0.000 0.300 449 H C 2.162 177.521 175.328 0.052 0.000 1.087 449 H CA 2.053 58.077 56.048 -0.040 0.000 1.319 449 H CB -0.210 29.487 29.762 -0.108 0.000 1.379 449 H HN 0.210 nan 8.280 nan 0.000 0.501 450 V N 0.205 120.238 119.914 0.198 0.000 2.594 450 V HA -0.175 3.946 4.120 0.003 0.000 0.253 450 V C 2.498 178.604 176.094 0.021 0.000 1.069 450 V CA 2.103 64.474 62.300 0.117 0.000 1.082 450 V CB -0.704 31.138 31.823 0.033 0.000 0.680 450 V HN 0.376 nan 8.190 nan 0.000 0.469 451 Q N 0.623 120.424 119.800 0.001 0.000 2.079 451 Q HA -0.136 4.205 4.340 0.003 0.000 0.200 451 Q C 2.177 178.152 176.000 -0.041 0.000 0.974 451 Q CA 2.253 58.045 55.803 -0.018 0.000 0.840 451 Q CB -0.247 28.482 28.738 -0.016 0.000 0.898 451 Q HN 0.728 nan 8.270 nan 0.000 0.430 452 L N 0.411 121.597 121.223 -0.062 0.000 2.093 452 L HA -0.183 4.158 4.340 0.003 0.000 0.208 452 L C 2.539 179.346 176.870 -0.105 0.000 1.085 452 L CA 0.370 55.161 54.840 -0.083 0.000 0.755 452 L CB -0.391 41.638 42.059 -0.051 0.000 0.904 452 L HN 0.206 nan 8.230 nan 0.000 0.435 453 L N 0.206 121.380 121.223 -0.082 0.000 2.127 453 L HA -0.263 4.078 4.340 0.003 0.000 0.211 453 L C 2.735 179.587 176.870 -0.030 0.000 1.089 453 L CA 1.929 56.762 54.840 -0.011 0.000 0.757 453 L CB -0.575 41.537 42.059 0.088 0.000 0.899 453 L HN 0.451 nan 8.230 nan 0.000 0.434 454 Q N -2.079 117.700 119.800 -0.035 0.000 2.123 454 Q HA -0.106 4.236 4.340 0.003 0.000 0.199 454 Q C 1.818 177.776 176.000 -0.070 0.000 0.966 454 Q CA 1.732 57.514 55.803 -0.035 0.000 0.845 454 Q CB -0.549 28.175 28.738 -0.023 0.000 0.907 454 Q HN 0.310 nan 8.270 nan 0.000 0.439 455 V N 1.012 120.867 119.914 -0.098 0.000 2.809 455 V HA -0.158 3.963 4.120 0.003 0.000 0.256 455 V C 2.095 178.073 176.094 -0.194 0.000 1.080 455 V CA 1.197 63.421 62.300 -0.126 0.000 1.102 455 V CB -0.420 31.325 31.823 -0.129 0.000 0.705 455 V HN 0.383 nan 8.190 nan 0.000 0.475 456 I N -0.248 120.171 120.570 -0.251 0.000 2.494 456 I HA -0.064 4.107 4.170 0.003 0.000 0.250 456 I C 2.443 178.421 176.117 -0.231 0.000 1.112 456 I CA 0.606 61.674 61.300 -0.387 0.000 1.438 456 I CB -0.272 37.354 38.000 -0.624 0.000 1.111 456 I HN 0.182 nan 8.210 nan 0.000 0.431 457 K N 2.309 122.630 120.400 -0.131 0.000 2.293 457 K HA -0.174 4.147 4.320 0.003 0.000 0.204 457 K C 0.799 177.368 176.600 -0.051 0.000 1.045 457 K CA 1.561 57.816 56.287 -0.053 0.000 0.933 457 K CB -0.232 32.259 32.500 -0.014 0.000 0.736 457 K HN 0.203 nan 8.250 nan 0.000 0.463 458 K N 0.078 120.434 120.400 -0.073 0.000 3.127 458 K HA 0.134 4.456 4.320 0.003 0.000 0.236 458 K C -0.440 176.123 176.600 -0.061 0.000 1.271 458 K CA 0.166 56.421 56.287 -0.054 0.000 1.224 458 K CB 0.585 33.053 32.500 -0.052 0.000 1.482 458 K HN 0.022 nan 8.250 nan 0.000 0.435 459 T N -0.821 113.699 114.554 -0.056 0.000 3.412 459 T HA 0.057 4.409 4.350 0.003 0.000 0.305 459 T C -0.748 173.954 174.700 0.002 0.000 0.892 459 T CA -0.369 61.711 62.100 -0.033 0.000 0.936 459 T CB 0.483 69.315 68.868 -0.061 0.000 1.202 459 T HN 0.160 nan 8.240 nan 0.000 0.621 460 E N 1.339 121.541 120.200 0.002 0.000 2.883 460 E HA 0.227 4.578 4.350 0.003 0.000 0.355 460 E C -0.428 176.191 176.600 0.031 0.000 0.939 460 E CA 0.258 56.676 56.400 0.030 0.000 0.783 460 E CB 0.869 30.603 29.700 0.056 0.000 1.361 460 E HN 0.286 nan 8.360 nan 0.000 0.413 461 T N 0.237 114.810 114.554 0.030 0.000 3.792 461 T HA 0.109 4.461 4.350 0.003 0.000 0.290 461 T C 0.744 175.460 174.700 0.026 0.000 0.946 461 T CA -0.103 62.012 62.100 0.026 0.000 1.172 461 T CB -0.022 68.855 68.868 0.014 0.000 1.095 461 T HN 0.262 nan 8.240 nan 0.000 0.453 462 D N 1.041 121.454 120.400 0.022 0.000 2.223 462 D HA 0.301 4.943 4.640 0.003 0.000 0.250 462 D C 0.495 176.811 176.300 0.028 0.000 1.287 462 D CA 0.550 54.562 54.000 0.020 0.000 0.977 462 D CB 0.276 41.084 40.800 0.014 0.000 1.177 462 D HN 0.470 nan 8.370 nan 0.000 0.536 463 M N -0.071 119.543 119.600 0.022 0.000 4.047 463 M HA -0.215 4.267 4.480 0.003 0.000 0.157 463 M C 0.220 176.537 176.300 0.030 0.000 1.532 463 M CA 0.482 55.796 55.300 0.025 0.000 1.097 463 M CB -1.042 31.576 32.600 0.030 0.000 1.346 463 M HN 0.176 nan 8.290 nan 0.000 0.190 464 S N 3.312 119.026 115.700 0.023 0.000 2.660 464 S HA 0.237 4.709 4.470 0.003 0.000 0.228 464 S C 0.274 174.894 174.600 0.033 0.000 0.966 464 S CA 0.281 58.495 58.200 0.023 0.000 0.940 464 S CB -0.262 62.948 63.200 0.016 0.000 0.773 464 S HN 0.574 nan 8.310 nan 0.000 0.535 465 L N 0.715 121.964 121.223 0.044 0.000 2.375 465 L HA 0.462 4.803 4.340 0.003 0.000 0.268 465 L C 0.695 177.647 176.870 0.137 0.000 1.058 465 L CA 0.245 55.120 54.840 0.058 0.000 0.803 465 L CB 0.605 42.681 42.059 0.028 0.000 1.212 465 L HN 0.485 nan 8.230 nan 0.000 0.451 466 H N -0.755 118.306 119.070 -0.016 0.000 3.636 466 H HA -0.128 4.430 4.556 0.003 0.000 0.179 466 H C -2.052 173.268 175.328 -0.013 0.000 0.968 466 H CA 0.264 56.299 56.048 -0.022 0.000 1.220 466 H CB -0.957 28.789 29.762 -0.026 0.000 1.023 466 H HN 0.605 nan 8.280 nan 0.000 0.366 467 P HA 0.008 nan 4.420 nan 0.000 0.274 467 P C 1.238 178.535 177.300 -0.004 0.000 1.264 467 P CA 0.477 63.573 63.100 -0.007 0.000 0.795 467 P CB 0.932 32.640 31.700 0.013 0.000 1.064 468 L N -2.200 119.019 121.223 -0.007 0.000 3.888 468 L HA -0.251 4.091 4.340 0.003 0.000 0.362 468 L C 1.803 178.685 176.870 0.020 0.000 0.963 468 L CA 1.831 56.680 54.840 0.014 0.000 2.926 468 L CB -1.996 40.080 42.059 0.029 0.000 0.851 468 L HN 0.348 nan 8.230 nan 0.000 0.728 469 L N -0.198 121.025 121.223 0.000 0.000 2.109 469 L HA -0.136 4.205 4.340 0.003 0.000 0.207 469 L C 2.251 179.024 176.870 -0.161 0.000 1.086 469 L CA 2.544 57.381 54.840 -0.005 0.000 0.760 469 L CB -0.795 41.310 42.059 0.076 0.000 0.910 469 L HN 0.759 nan 8.230 nan 0.000 0.437 470 Q N -0.161 119.456 119.800 -0.304 0.000 2.378 470 Q HA -0.211 4.131 4.340 0.003 0.000 0.205 470 Q C 1.637 177.606 176.000 -0.051 0.000 0.954 470 Q CA 0.991 56.627 55.803 -0.278 0.000 0.901 470 Q CB 0.351 28.912 28.738 -0.295 0.000 0.981 470 Q HN 0.442 nan 8.270 nan 0.000 0.483 471 E N 0.498 120.690 120.200 -0.013 0.000 2.076 471 E HA -0.007 4.344 4.350 0.003 0.000 0.190 471 E C 1.970 178.608 176.600 0.063 0.000 0.979 471 E CA 0.869 57.283 56.400 0.024 0.000 0.807 471 E CB -0.139 29.571 29.700 0.017 0.000 0.761 471 E HN 0.403 nan 8.360 nan 0.000 0.454 472 I N -0.155 120.482 120.570 0.112 0.000 2.179 472 I HA -0.291 3.880 4.170 0.003 0.000 0.242 472 I C 1.664 177.866 176.117 0.142 0.000 1.088 472 I CA 1.114 62.492 61.300 0.130 0.000 1.357 472 I CB -0.329 37.790 38.000 0.198 0.000 1.051 472 I HN 0.158 nan 8.210 nan 0.000 0.409 473 Y N 1.022 121.302 120.300 -0.034 0.000 2.144 473 Y HA -0.069 4.483 4.550 0.003 0.000 0.272 473 Y C 1.604 177.498 175.900 -0.010 0.000 1.092 473 Y CA 0.366 58.451 58.100 -0.025 0.000 1.080 473 Y CB -0.735 37.723 38.460 -0.003 0.000 1.003 473 Y HN -0.043 nan 8.280 nan 0.000 0.477 474 K N -0.599 119.919 120.400 0.195 0.000 1.850 474 K HA -0.271 4.050 4.320 0.003 0.000 0.415 474 K C 0.259 176.939 176.600 0.133 0.000 1.767 474 K CA 1.397 57.754 56.287 0.116 0.000 0.759 474 K CB -1.509 31.032 32.500 0.069 0.000 1.141 474 K HN 0.347 nan 8.250 nan 0.000 0.757 475 D N 1.632 122.093 120.400 0.101 0.000 2.319 475 D HA 0.093 4.735 4.640 0.003 0.000 0.230 475 D C 0.832 177.203 176.300 0.118 0.000 1.094 475 D CA 0.448 54.520 54.000 0.121 0.000 0.856 475 D CB -0.191 40.661 40.800 0.087 0.000 0.915 475 D HN 0.309 nan 8.370 nan 0.000 0.517 476 L N 0.000 121.264 121.223 0.068 0.000 2.949 476 L HA 0.000 4.342 4.340 0.003 0.000 0.249 476 L CA 0.000 54.843 54.840 0.005 0.000 0.813 476 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502