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 2q7e_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXXXKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDNXXXLSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGKE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GDSCMVYGDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSESYY NGISTNL 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 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.316 177.300 0.027 0.000 1.155 188 P CA 0.000 63.114 63.100 0.024 0.000 0.800 188 P CB 0.000 31.710 31.700 0.016 0.000 0.726 189 A N 1.265 124.096 122.820 0.018 0.000 2.477 189 A HA 0.478 4.797 4.320 -0.003 0.000 0.246 189 A C 0.161 177.753 177.584 0.014 0.000 1.078 189 A CA -0.103 51.944 52.037 0.017 0.000 0.770 189 A CB -0.465 18.541 19.000 0.010 0.000 1.011 189 A HN 0.291 nan 8.150 nan 0.000 0.494 190 L N 2.467 123.704 121.223 0.023 0.000 2.485 190 L HA 0.197 4.536 4.340 -0.003 0.000 0.275 190 L C 1.595 178.450 176.870 -0.025 0.000 1.207 190 L CA 0.880 55.726 54.840 0.010 0.000 0.855 190 L CB 0.299 42.388 42.059 0.049 0.000 1.114 190 L HN 0.910 nan 8.230 nan 0.000 0.485 191 T N -0.307 114.203 114.554 -0.074 0.000 2.828 191 T HA 0.178 4.527 4.350 -0.003 0.000 0.290 191 T C 1.158 175.822 174.700 -0.061 0.000 1.019 191 T CA -0.565 61.491 62.100 -0.074 0.000 1.031 191 T CB 0.891 69.693 68.868 -0.109 0.000 1.001 191 T HN 0.482 nan 8.240 nan 0.000 0.531 192 K N 0.842 121.217 120.400 -0.042 0.000 2.063 192 K HA -0.079 4.240 4.320 -0.003 0.000 0.208 192 K C 2.416 178.993 176.600 -0.037 0.000 1.048 192 K CA 1.864 58.135 56.287 -0.026 0.000 0.928 192 K CB -0.997 31.494 32.500 -0.016 0.000 0.713 192 K HN 0.618 nan 8.250 nan 0.000 0.442 193 S N 0.685 116.346 115.700 -0.065 0.000 2.382 193 S HA -0.149 4.319 4.470 -0.003 0.000 0.228 193 S C 1.920 176.452 174.600 -0.113 0.000 1.027 193 S CA 1.265 59.421 58.200 -0.074 0.000 0.991 193 S CB -0.269 62.879 63.200 -0.088 0.000 0.823 193 S HN 0.411 nan 8.310 nan 0.000 0.469 194 Q N 0.615 120.287 119.800 -0.213 0.000 2.079 194 Q HA -0.074 4.265 4.340 -0.003 0.000 0.200 194 Q C 2.323 178.320 176.000 -0.005 0.000 0.974 194 Q CA 1.603 57.200 55.803 -0.343 0.000 0.840 194 Q CB -0.514 27.843 28.738 -0.635 0.000 0.898 194 Q HN 0.464 nan 8.270 nan 0.000 0.430 195 T N 1.314 115.874 114.554 0.010 0.000 2.720 195 T HA -0.163 4.186 4.350 -0.003 0.000 0.268 195 T C 1.100 175.844 174.700 0.072 0.000 1.037 195 T CA 1.554 63.693 62.100 0.065 0.000 1.144 195 T CB -0.329 68.563 68.868 0.040 0.000 0.864 195 T HN 0.242 nan 8.240 nan 0.000 0.444 196 D N 0.589 121.017 120.400 0.046 0.000 2.123 196 D HA -0.080 4.559 4.640 -0.003 0.000 0.196 196 D C 2.320 178.670 176.300 0.083 0.000 0.992 196 D CA 0.948 54.981 54.000 0.055 0.000 0.833 196 D CB -0.291 40.529 40.800 0.034 0.000 0.954 196 D HN 0.148 nan 8.370 nan 0.000 0.455 197 R N 0.910 121.471 120.500 0.101 0.000 2.083 197 R HA -0.050 4.289 4.340 -0.003 0.000 0.237 197 R C 2.305 178.705 176.300 0.167 0.000 1.137 197 R CA 1.104 57.295 56.100 0.152 0.000 0.951 197 R CB -0.879 29.565 30.300 0.240 0.000 0.851 197 R HN 0.205 nan 8.270 nan 0.000 0.434 198 L N 0.172 121.518 121.223 0.205 0.000 2.083 198 L HA -0.137 4.202 4.340 -0.003 0.000 0.209 198 L C 2.340 179.272 176.870 0.104 0.000 1.083 198 L CA 1.787 56.715 54.840 0.146 0.000 0.752 198 L CB -0.555 41.600 42.059 0.160 0.000 0.899 198 L HN 0.340 nan 8.230 nan 0.000 0.433 199 E N -0.256 120.005 120.200 0.101 0.000 2.153 199 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 199 E C 2.290 178.951 176.600 0.102 0.000 0.988 199 E CA 1.106 57.559 56.400 0.088 0.000 0.811 199 E CB -0.068 29.678 29.700 0.076 0.000 0.746 199 E HN 0.267 nan 8.360 nan 0.000 0.466 200 V N 1.258 121.244 119.914 0.119 0.000 2.392 200 V HA -0.242 3.876 4.120 -0.003 0.000 0.249 200 V C 2.071 178.258 176.094 0.155 0.000 1.059 200 V CA 1.512 63.910 62.300 0.164 0.000 1.051 200 V CB -0.285 31.610 31.823 0.119 0.000 0.658 200 V HN 0.290 nan 8.190 nan 0.000 0.455 201 L N -0.965 120.319 121.223 0.101 0.000 2.558 201 L HA 0.168 4.507 4.340 -0.003 0.000 0.225 201 L C 0.681 177.597 176.870 0.076 0.000 1.128 201 L CA -0.143 54.743 54.840 0.075 0.000 0.868 201 L CB 0.036 42.120 42.059 0.041 0.000 1.006 201 L HN 0.245 nan 8.230 nan 0.000 0.454 202 L N 0.821 122.094 121.223 0.083 0.000 2.331 202 L HA 0.240 4.579 4.340 -0.003 0.000 0.278 202 L C -0.155 176.770 176.870 0.092 0.000 1.106 202 L CA 0.358 55.244 54.840 0.077 0.000 0.824 202 L CB 0.581 42.684 42.059 0.072 0.000 1.142 202 L HN 0.014 nan 8.230 nan 0.000 0.443 203 N N 4.848 123.606 118.700 0.095 0.000 2.430 203 N HA 0.477 5.215 4.740 -0.003 0.000 0.298 203 N C -1.926 173.658 175.510 0.122 0.000 1.130 203 N CA -1.683 51.444 53.050 0.128 0.000 0.894 203 N CB 1.401 39.971 38.487 0.137 0.000 1.209 203 N HN 0.290 nan 8.380 nan 0.000 0.503 204 P HA -0.154 nan 4.420 nan 0.000 0.216 204 P C 0.273 177.618 177.300 0.076 0.000 1.150 204 P CA 1.633 64.800 63.100 0.112 0.000 0.843 204 P CB 0.308 32.078 31.700 0.117 0.000 0.787 205 K N -1.066 119.381 120.400 0.078 0.000 2.487 205 K HA 0.022 4.340 4.320 -0.003 0.000 0.192 205 K C 0.206 176.836 176.600 0.050 0.000 1.027 205 K CA 0.199 56.520 56.287 0.056 0.000 1.054 205 K CB -0.315 32.219 32.500 0.058 0.000 0.824 205 K HN 0.259 nan 8.250 nan 0.000 0.510 206 D N 2.221 122.655 120.400 0.056 0.000 2.423 206 D HA 0.055 4.694 4.640 -0.003 0.000 0.238 206 D C 0.165 176.487 176.300 0.037 0.000 1.142 206 D CA 0.785 54.813 54.000 0.046 0.000 0.884 206 D CB 0.891 41.721 40.800 0.049 0.000 1.199 206 D HN 0.104 nan 8.370 nan 0.000 0.438 215 P HA 0.130 nan 4.420 nan 0.000 0.274 215 P C 0.903 178.261 177.300 0.097 0.000 1.237 215 P CA -0.571 62.574 63.100 0.076 0.000 0.793 215 P CB 0.547 32.284 31.700 0.061 0.000 0.977 216 F N 2.486 122.441 119.950 0.007 0.000 2.120 216 F HA -0.249 4.277 4.527 -0.003 0.000 0.300 216 F C 2.433 178.237 175.800 0.007 0.000 1.095 216 F CA 2.132 60.136 58.000 0.008 0.000 1.249 216 F CB -0.298 38.706 39.000 0.007 0.000 0.995 216 F HN 0.360 nan 8.300 nan 0.000 0.480 217 R N 0.287 120.703 120.500 -0.141 0.000 2.096 217 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 217 R C 1.864 178.024 176.300 -0.233 0.000 1.127 217 R CA 1.922 57.868 56.100 -0.256 0.000 0.968 217 R CB -1.120 29.155 30.300 -0.041 0.000 0.861 217 R HN 0.397 nan 8.270 nan 0.000 0.440 218 E N 1.184 121.304 120.200 -0.134 0.000 2.072 218 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 218 E C 2.202 178.731 176.600 -0.119 0.000 0.982 218 E CA 1.061 57.402 56.400 -0.098 0.000 0.803 218 E CB -0.080 29.592 29.700 -0.046 0.000 0.755 218 E HN 0.315 nan 8.360 nan 0.000 0.453 219 L N 1.024 122.168 121.223 -0.132 0.000 2.046 219 L HA -0.213 4.126 4.340 -0.003 0.000 0.208 219 L C 2.689 179.450 176.870 -0.181 0.000 1.077 219 L CA 1.317 56.088 54.840 -0.115 0.000 0.747 219 L CB -0.393 41.628 42.059 -0.062 0.000 0.896 219 L HN 0.189 nan 8.230 nan 0.000 0.432 220 E N -0.323 119.655 120.200 -0.371 0.000 2.051 220 E HA -0.249 4.099 4.350 -0.003 0.000 0.192 220 E C 2.357 178.829 176.600 -0.214 0.000 0.991 220 E CA 1.476 57.645 56.400 -0.384 0.000 0.799 220 E CB 0.036 29.294 29.700 -0.737 0.000 0.748 220 E HN 0.292 nan 8.360 nan 0.000 0.449 221 S N 0.058 115.642 115.700 -0.194 0.000 2.368 221 S HA -0.205 4.263 4.470 -0.003 0.000 0.225 221 S C 1.747 176.300 174.600 -0.078 0.000 1.030 221 S CA 1.580 59.711 58.200 -0.115 0.000 0.999 221 S CB -0.216 62.927 63.200 -0.095 0.000 0.844 221 S HN 0.309 nan 8.310 nan 0.000 0.459 222 E N 0.443 120.600 120.200 -0.073 0.000 2.058 222 E HA -0.138 4.211 4.350 -0.003 0.000 0.194 222 E C 2.152 178.732 176.600 -0.034 0.000 0.997 222 E CA 1.535 57.908 56.400 -0.044 0.000 0.801 222 E CB -0.277 29.402 29.700 -0.036 0.000 0.746 222 E HN 0.490 nan 8.360 nan 0.000 0.450 223 L N 0.591 121.790 121.223 -0.041 0.000 2.056 223 L HA -0.178 4.161 4.340 -0.003 0.000 0.207 223 L C 2.493 179.351 176.870 -0.019 0.000 1.078 223 L CA 0.694 55.522 54.840 -0.020 0.000 0.749 223 L CB -0.357 41.694 42.059 -0.014 0.000 0.901 223 L HN 0.164 nan 8.230 nan 0.000 0.433 224 L N -0.861 120.339 121.223 -0.039 0.000 2.043 224 L HA -0.275 4.063 4.340 -0.003 0.000 0.212 224 L C 2.879 179.734 176.870 -0.024 0.000 1.075 224 L CA 1.544 56.364 54.840 -0.034 0.000 0.752 224 L CB -0.570 41.460 42.059 -0.048 0.000 0.891 224 L HN 0.267 nan 8.230 nan 0.000 0.432 225 S N -0.327 115.358 115.700 -0.025 0.000 2.356 225 S HA -0.187 4.282 4.470 -0.003 0.000 0.223 225 S C 2.135 176.732 174.600 -0.005 0.000 1.032 225 S CA 1.230 59.420 58.200 -0.016 0.000 1.005 225 S CB -0.085 63.105 63.200 -0.017 0.000 0.867 225 S HN 0.312 nan 8.310 nan 0.000 0.449 226 R N 0.242 120.742 120.500 -0.000 0.000 2.081 226 R HA 0.029 4.367 4.340 -0.003 0.000 0.235 226 R C 2.619 178.930 176.300 0.019 0.000 1.131 226 R CA 1.283 57.390 56.100 0.012 0.000 0.960 226 R CB -0.272 30.039 30.300 0.018 0.000 0.856 226 R HN 0.306 nan 8.270 nan 0.000 0.436 227 R N 1.076 121.585 120.500 0.015 0.000 2.090 227 R HA -0.038 4.300 4.340 -0.003 0.000 0.228 227 R C 2.037 178.342 176.300 0.008 0.000 1.110 227 R CA 1.138 57.250 56.100 0.020 0.000 0.973 227 R CB -0.273 30.038 30.300 0.018 0.000 0.869 227 R HN 0.275 nan 8.270 nan 0.000 0.440 228 K N 0.886 121.283 120.400 -0.005 0.000 2.026 228 K HA -0.119 4.200 4.320 -0.003 0.000 0.208 228 K C 2.109 178.708 176.600 -0.001 0.000 1.048 228 K CA 1.377 57.655 56.287 -0.015 0.000 0.929 228 K CB -0.057 32.431 32.500 -0.021 0.000 0.713 228 K HN 0.106 nan 8.250 nan 0.000 0.439 229 K N 0.703 121.109 120.400 0.009 0.000 2.097 229 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 229 K C 1.656 178.276 176.600 0.033 0.000 1.049 229 K CA 1.502 57.802 56.287 0.020 0.000 0.933 229 K CB -0.045 32.466 32.500 0.020 0.000 0.717 229 K HN 0.122 nan 8.250 nan 0.000 0.442 230 D N 1.076 121.498 120.400 0.036 0.000 2.104 230 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 230 D C 1.917 178.249 176.300 0.053 0.000 0.994 230 D CA 1.077 55.108 54.000 0.051 0.000 0.830 230 D CB -0.213 40.622 40.800 0.058 0.000 0.959 230 D HN 0.115 nan 8.370 nan 0.000 0.452 231 L N 0.359 121.601 121.223 0.031 0.000 2.056 231 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 231 L C 2.541 179.429 176.870 0.031 0.000 1.078 231 L CA 1.058 55.903 54.840 0.008 0.000 0.749 231 L CB -0.361 41.663 42.059 -0.057 0.000 0.901 231 L HN 0.014 nan 8.230 nan 0.000 0.433 232 Q N -0.540 119.283 119.800 0.038 0.000 2.096 232 Q HA -0.298 4.041 4.340 -0.003 0.000 0.204 232 Q C 2.241 178.306 176.000 0.108 0.000 0.982 232 Q CA 1.741 57.596 55.803 0.086 0.000 0.850 232 Q CB -0.142 28.631 28.738 0.057 0.000 0.901 232 Q HN 0.486 nan 8.270 nan 0.000 0.422 233 Q N 0.505 120.352 119.800 0.079 0.000 2.079 233 Q HA -0.165 4.173 4.340 -0.003 0.000 0.200 233 Q C 2.011 178.065 176.000 0.090 0.000 0.974 233 Q CA 1.057 56.905 55.803 0.074 0.000 0.840 233 Q CB -0.002 28.775 28.738 0.064 0.000 0.898 233 Q HN 0.414 nan 8.270 nan 0.000 0.430 234 I N -0.061 120.574 120.570 0.109 0.000 2.163 234 I HA -0.300 3.869 4.170 -0.003 0.000 0.243 234 I C 2.209 178.420 176.117 0.156 0.000 1.085 234 I CA 1.268 62.648 61.300 0.132 0.000 1.347 234 I CB -0.371 37.723 38.000 0.157 0.000 1.044 234 I HN 0.311 nan 8.210 nan 0.000 0.408 235 Y N 1.494 121.791 120.300 -0.005 0.000 2.242 235 Y HA -0.204 4.345 4.550 -0.003 0.000 0.291 235 Y C 2.446 178.342 175.900 -0.006 0.000 1.137 235 Y CA 1.091 59.177 58.100 -0.024 0.000 1.181 235 Y CB -0.463 37.965 38.460 -0.052 0.000 0.989 235 Y HN 0.121 nan 8.280 nan 0.000 0.527 236 A N -0.605 122.223 122.820 0.013 0.000 1.968 236 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 236 A C 1.878 179.428 177.584 -0.056 0.000 1.169 236 A CA 1.720 53.713 52.037 -0.072 0.000 0.638 236 A CB -0.282 18.713 19.000 -0.008 0.000 0.812 236 A HN 0.587 nan 8.150 nan 0.000 0.446 237 E N -1.607 118.592 120.200 -0.003 0.000 2.343 237 E HA 0.075 4.423 4.350 -0.003 0.000 0.223 237 E C 1.864 178.477 176.600 0.021 0.000 0.977 237 E CA 0.322 56.728 56.400 0.010 0.000 1.027 237 E CB -0.100 29.620 29.700 0.033 0.000 1.769 237 E HN 0.515 nan 8.360 nan 0.000 0.531 238 E N 0.573 120.807 120.200 0.056 0.000 2.140 238 E HA -0.013 4.335 4.350 -0.003 0.000 0.191 238 E C 0.181 176.832 176.600 0.084 0.000 0.973 238 E CA 0.278 56.720 56.400 0.070 0.000 0.829 238 E CB 0.310 30.067 29.700 0.096 0.000 0.781 238 E HN 0.122 nan 8.360 nan 0.000 0.466 239 R N 0.388 120.955 120.500 0.111 0.000 3.953 239 R HA -0.164 4.175 4.340 -0.003 0.000 0.340 239 R C -0.865 175.539 176.300 0.172 0.000 1.195 239 R CA 1.039 57.224 56.100 0.142 0.000 0.929 239 R CB -1.721 28.634 30.300 0.092 0.000 1.402 239 R HN 0.315 nan 8.270 nan 0.000 0.540 240 E N 0.853 121.156 120.200 0.171 0.000 2.231 240 E HA 0.198 4.546 4.350 -0.003 0.000 0.277 240 E C -0.200 176.499 176.600 0.165 0.000 0.999 240 E CA -0.766 55.733 56.400 0.166 0.000 0.827 240 E CB 1.028 30.812 29.700 0.141 0.000 1.101 240 E HN 0.087 nan 8.360 nan 0.000 0.393 241 N N 2.234 121.008 118.700 0.123 0.000 2.514 241 N HA -0.027 4.711 4.740 -0.003 0.000 0.277 241 N C 0.270 175.813 175.510 0.055 0.000 1.126 241 N CA 0.052 53.070 53.050 -0.054 0.000 0.978 241 N CB 0.520 38.997 38.487 -0.017 0.000 1.106 241 N HN 0.462 nan 8.380 nan 0.000 0.461 242 Y N 2.751 122.960 120.300 -0.151 0.000 2.165 242 Y HA -0.140 4.408 4.550 -0.002 0.000 0.286 242 Y C 2.175 178.070 175.900 -0.009 0.000 1.155 242 Y CA 0.794 58.854 58.100 -0.066 0.000 1.164 242 Y CB -0.347 38.048 38.460 -0.108 0.000 0.978 242 Y HN 0.557 nan 8.280 nan 0.000 0.513 243 L N -1.260 120.053 121.223 0.149 0.000 2.056 243 L HA -0.139 4.200 4.340 -0.003 0.000 0.207 243 L C 2.608 179.537 176.870 0.098 0.000 1.078 243 L CA 1.314 56.220 54.840 0.110 0.000 0.749 243 L CB -0.975 41.130 42.059 0.077 0.000 0.901 243 L HN 0.260 nan 8.230 nan 0.000 0.433 244 G N -0.368 108.485 108.800 0.088 0.000 2.418 244 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.217 244 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.217 244 G C 1.663 176.622 174.900 0.100 0.000 1.158 244 G CA 0.826 45.980 45.100 0.090 0.000 0.771 244 G HN 0.265 nan 8.290 nan 0.000 0.545 245 K N -0.369 120.098 120.400 0.112 0.000 2.057 245 K HA 0.000 4.319 4.320 -0.003 0.000 0.206 245 K C 2.414 179.067 176.600 0.089 0.000 1.050 245 K CA 0.981 57.332 56.287 0.106 0.000 0.935 245 K CB -0.254 32.323 32.500 0.129 0.000 0.715 245 K HN 0.229 nan 8.250 nan 0.000 0.439 246 L N 2.149 123.423 121.223 0.085 0.000 2.046 246 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 246 L C 2.238 179.169 176.870 0.102 0.000 1.077 246 L CA 1.964 56.845 54.840 0.068 0.000 0.747 246 L CB -0.637 41.457 42.059 0.058 0.000 0.896 246 L HN 0.320 nan 8.230 nan 0.000 0.432 247 E N -0.632 119.636 120.200 0.113 0.000 2.085 247 E HA -0.283 4.065 4.350 -0.003 0.000 0.194 247 E C 2.306 178.994 176.600 0.147 0.000 0.994 247 E CA 1.456 57.936 56.400 0.133 0.000 0.801 247 E CB -0.094 29.675 29.700 0.116 0.000 0.743 247 E HN 0.504 nan 8.360 nan 0.000 0.453 248 R N 0.137 120.711 120.500 0.123 0.000 2.092 248 R HA -0.114 4.225 4.340 -0.003 0.000 0.231 248 R C 2.389 178.766 176.300 0.128 0.000 1.119 248 R CA 1.597 57.771 56.100 0.122 0.000 0.970 248 R CB -0.152 30.208 30.300 0.100 0.000 0.864 248 R HN 0.316 nan 8.270 nan 0.000 0.440 249 E N 0.591 120.862 120.200 0.119 0.000 2.072 249 E HA -0.157 4.192 4.350 -0.003 0.000 0.191 249 E C 2.033 178.738 176.600 0.175 0.000 0.985 249 E CA 1.059 57.538 56.400 0.132 0.000 0.801 249 E CB -0.073 29.680 29.700 0.088 0.000 0.750 249 E HN 0.320 nan 8.360 nan 0.000 0.452 250 I N 1.024 121.706 120.570 0.186 0.000 2.226 250 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 250 I C 2.399 178.629 176.117 0.189 0.000 1.100 250 I CA 1.081 62.525 61.300 0.239 0.000 1.374 250 I CB -0.488 37.672 38.000 0.267 0.000 1.057 250 I HN 0.113 nan 8.210 nan 0.000 0.413 251 T N 0.301 114.979 114.554 0.207 0.000 2.635 251 T HA -0.258 4.090 4.350 -0.003 0.000 0.267 251 T C 2.038 176.813 174.700 0.126 0.000 1.040 251 T CA 1.633 63.883 62.100 0.251 0.000 1.156 251 T CB -0.297 68.759 68.868 0.313 0.000 0.863 251 T HN 0.139 nan 8.240 nan 0.000 0.430 252 R N 0.560 121.124 120.500 0.108 0.000 2.091 252 R HA -0.012 4.327 4.340 -0.003 0.000 0.238 252 R C 1.976 178.243 176.300 -0.056 0.000 1.136 252 R CA 1.341 57.470 56.100 0.048 0.000 0.959 252 R CB -1.192 29.148 30.300 0.067 0.000 0.856 252 R HN 0.480 nan 8.270 nan 0.000 0.437 253 F N -0.478 119.320 119.950 -0.252 0.000 2.095 253 F HA -0.186 4.340 4.527 -0.003 0.000 0.298 253 F C 1.583 176.977 175.800 -0.677 0.000 1.104 253 F CA 1.708 59.391 58.000 -0.527 0.000 1.232 253 F CB -0.320 38.295 39.000 -0.641 0.000 0.987 253 F HN 0.020 nan 8.300 nan 0.000 0.475 254 F N -0.510 119.187 119.950 -0.421 0.000 2.187 254 F HA -0.095 4.431 4.527 -0.002 0.000 0.295 254 F C 2.307 177.917 175.800 -0.317 0.000 1.091 254 F CA 1.174 58.751 58.000 -0.704 0.000 1.308 254 F CB -1.109 36.991 39.000 -1.500 0.000 1.030 254 F HN -0.239 nan 8.300 nan 0.000 0.487 255 V N 0.176 120.068 119.914 -0.038 0.000 2.287 255 V HA -0.312 3.806 4.120 -0.003 0.000 0.248 255 V C 1.856 177.955 176.094 0.008 0.000 1.053 255 V CA 2.184 64.557 62.300 0.121 0.000 1.027 255 V CB -0.549 31.369 31.823 0.159 0.000 0.646 255 V HN 0.227 nan 8.190 nan 0.000 0.447 256 D N -0.362 119.968 120.400 -0.116 0.000 2.263 256 D HA -0.111 4.527 4.640 -0.003 0.000 0.208 256 D C 2.205 178.385 176.300 -0.200 0.000 0.971 256 D CA 0.961 54.862 54.000 -0.165 0.000 0.867 256 D CB -0.216 40.443 40.800 -0.234 0.000 0.929 256 D HN 0.358 nan 8.370 nan 0.000 0.492 257 R N -0.916 119.442 120.500 -0.236 0.000 2.388 257 R HA 0.278 4.616 4.340 -0.003 0.000 0.247 257 R C 0.956 177.284 176.300 0.046 0.000 0.931 257 R CA 0.406 56.411 56.100 -0.158 0.000 1.082 257 R CB 0.634 30.721 30.300 -0.355 0.000 1.135 257 R HN 0.122 nan 8.270 nan 0.000 0.525 258 G N 0.036 108.870 108.800 0.057 0.000 2.144 258 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.218 258 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.218 258 G C -0.096 174.782 174.900 -0.036 0.000 0.988 258 G CA -0.609 44.478 45.100 -0.022 0.000 0.659 258 G HN 0.202 nan 8.290 nan 0.000 0.522 259 F N -0.114 119.887 119.950 0.085 0.000 2.408 259 F HA 0.648 5.173 4.527 -0.002 0.000 0.344 259 F C 0.659 176.644 175.800 0.307 0.000 1.112 259 F CA -1.187 56.941 58.000 0.213 0.000 1.096 259 F CB 1.440 40.618 39.000 0.297 0.000 1.129 259 F HN 0.067 nan 8.300 nan 0.000 0.486 260 L N 3.781 125.207 121.223 0.339 0.000 2.360 260 L HA 0.176 4.515 4.340 -0.003 0.000 0.276 260 L C 0.237 177.110 176.870 0.006 0.000 1.121 260 L CA 0.000 54.940 54.840 0.167 0.000 0.845 260 L CB 0.570 42.658 42.059 0.048 0.000 1.143 260 L HN 0.597 nan 8.230 nan 0.000 0.452 261 E N 5.381 125.505 120.200 -0.126 0.000 2.257 261 E HA 0.189 4.538 4.350 -0.003 0.000 0.278 261 E C -0.977 175.319 176.600 -0.506 0.000 1.049 261 E CA -0.536 55.477 56.400 -0.645 0.000 0.876 261 E CB 0.532 30.061 29.700 -0.286 0.000 1.035 261 E HN 0.470 nan 8.360 nan 0.000 0.419 262 I N 4.455 124.637 120.570 -0.648 0.000 2.460 262 I HA 0.328 4.497 4.170 -0.003 0.000 0.298 262 I C -0.084 175.809 176.117 -0.373 0.000 0.989 262 I CA -0.837 60.142 61.300 -0.536 0.000 1.173 262 I CB 1.420 39.024 38.000 -0.661 0.000 1.338 262 I HN 0.426 nan 8.210 nan 0.000 0.456 263 K N 4.458 124.710 120.400 -0.247 0.000 2.572 263 K HA 0.378 4.697 4.320 -0.003 0.000 0.244 263 K C -0.437 176.140 176.600 -0.040 0.000 0.965 263 K CA -0.305 55.909 56.287 -0.122 0.000 0.943 263 K CB 1.992 34.449 32.500 -0.072 0.000 1.154 263 K HN 0.785 nan 8.250 nan 0.000 0.447 264 S N 1.754 117.449 115.700 -0.008 0.000 2.739 264 S HA 0.738 5.206 4.470 -0.003 0.000 0.306 264 S C -2.646 172.007 174.600 0.089 0.000 1.115 264 S CA -1.592 56.668 58.200 0.101 0.000 0.985 264 S CB 1.498 64.794 63.200 0.161 0.000 1.133 264 S HN 0.133 nan 8.310 nan 0.000 0.541 265 P HA 0.297 nan 4.420 nan 0.000 0.268 265 P C 0.157 177.512 177.300 0.093 0.000 1.205 265 P CA -0.220 62.938 63.100 0.095 0.000 0.771 265 P CB 0.274 32.044 31.700 0.116 0.000 0.858 266 I N 1.376 121.986 120.570 0.068 0.000 2.400 266 I HA -0.050 4.118 4.170 -0.003 0.000 0.248 266 I C 1.023 177.185 176.117 0.076 0.000 1.109 266 I CA 0.472 61.819 61.300 0.078 0.000 1.425 266 I CB -0.112 37.932 38.000 0.074 0.000 1.094 266 I HN 0.242 nan 8.210 nan 0.000 0.425 267 L N 3.793 125.042 121.223 0.044 0.000 2.315 267 L HA 0.363 4.702 4.340 -0.003 0.000 0.283 267 L C -0.217 176.775 176.870 0.203 0.000 1.089 267 L CA 0.048 54.930 54.840 0.070 0.000 0.833 267 L CB -0.071 41.954 42.059 -0.057 0.000 1.170 267 L HN 0.086 nan 8.230 nan 0.000 0.442 268 I N 3.031 123.741 120.570 0.234 0.000 2.846 268 I HA 0.704 4.872 4.170 -0.003 0.000 0.307 268 I C -2.525 173.521 176.117 -0.119 0.000 1.053 268 I CA -2.824 58.536 61.300 0.101 0.000 1.050 268 I CB 1.899 39.936 38.000 0.062 0.000 1.239 268 I HN 0.368 nan 8.210 nan 0.000 0.439 269 P HA 0.137 nan 4.420 nan 0.000 0.266 269 P C 0.712 177.749 177.300 -0.439 0.000 1.195 269 P CA -0.077 62.485 63.100 -0.896 0.000 0.768 269 P CB 0.748 31.884 31.700 -0.939 0.000 0.838 270 L N 2.117 123.145 121.223 -0.324 0.000 2.127 270 L HA -0.206 4.132 4.340 -0.003 0.000 0.211 270 L C 2.191 179.039 176.870 -0.037 0.000 1.089 270 L CA 1.606 56.380 54.840 -0.111 0.000 0.757 270 L CB -0.368 41.640 42.059 -0.086 0.000 0.899 270 L HN 0.550 nan 8.230 nan 0.000 0.434 271 E N -0.686 119.470 120.200 -0.073 0.000 2.209 271 E HA -0.256 4.093 4.350 -0.003 0.000 0.196 271 E C 1.978 178.696 176.600 0.196 0.000 0.993 271 E CA 1.046 57.462 56.400 0.025 0.000 0.819 271 E CB 0.060 29.755 29.700 -0.008 0.000 0.745 271 E HN 0.442 nan 8.360 nan 0.000 0.477 272 Y N 0.203 120.530 120.300 0.044 0.000 2.274 272 Y HA -0.204 4.344 4.550 -0.003 0.000 0.290 272 Y C 2.149 178.182 175.900 0.221 0.000 1.145 272 Y CA 0.390 58.620 58.100 0.218 0.000 1.203 272 Y CB -0.272 38.343 38.460 0.259 0.000 0.984 272 Y HN 0.155 nan 8.280 nan 0.000 0.533 273 I N 0.129 120.866 120.570 0.277 0.000 2.163 273 I HA -0.235 3.934 4.170 -0.003 0.000 0.240 273 I C 2.128 178.329 176.117 0.141 0.000 1.081 273 I CA 1.272 62.682 61.300 0.183 0.000 1.353 273 I CB -1.358 36.712 38.000 0.118 0.000 1.054 273 I HN 0.246 nan 8.210 nan 0.000 0.407 274 E N 0.320 120.579 120.200 0.098 0.000 2.085 274 E HA -0.249 4.100 4.350 -0.003 0.000 0.194 274 E C 2.325 178.956 176.600 0.051 0.000 0.994 274 E CA 1.067 57.499 56.400 0.052 0.000 0.801 274 E CB -0.198 29.512 29.700 0.016 0.000 0.743 274 E HN 0.337 nan 8.360 nan 0.000 0.453 275 R N 0.086 120.626 120.500 0.067 0.000 2.189 275 R HA -0.018 4.320 4.340 -0.003 0.000 0.218 275 R C 1.677 178.106 176.300 0.216 0.000 1.074 275 R CA 0.631 56.710 56.100 -0.034 0.000 0.991 275 R CB 0.181 30.299 30.300 -0.304 0.000 0.883 275 R HN 0.093 nan 8.270 nan 0.000 0.457 276 M N -0.424 119.384 119.600 0.347 0.000 2.618 276 M HA 0.138 4.617 4.480 -0.003 0.000 0.240 276 M C 0.933 177.316 176.300 0.138 0.000 1.123 276 M CA 0.860 56.350 55.300 0.316 0.000 1.060 276 M CB 0.091 32.819 32.600 0.214 0.000 1.535 276 M HN 0.419 nan 8.290 nan 0.000 0.507 277 G N 1.656 110.515 108.800 0.097 0.000 2.147 277 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 277 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 277 G C 0.171 175.086 174.900 0.025 0.000 1.005 277 G CA -0.163 44.964 45.100 0.044 0.000 0.713 277 G HN 0.510 nan 8.290 nan 0.000 0.515 278 I N 2.477 123.070 120.570 0.038 0.000 2.260 278 I HA 0.315 4.484 4.170 -0.003 0.000 0.297 278 I C 0.402 176.535 176.117 0.026 0.000 1.143 278 I CA -0.462 60.855 61.300 0.029 0.000 1.271 278 I CB 0.140 38.167 38.000 0.045 0.000 1.461 278 I HN 0.327 nan 8.210 nan 0.000 0.530 279 D N 4.764 125.173 120.400 0.016 0.000 2.506 279 D HA 0.364 5.002 4.640 -0.003 0.000 0.254 279 D C -0.206 176.098 176.300 0.007 0.000 1.089 279 D CA -0.764 53.242 54.000 0.011 0.000 1.050 279 D CB 0.584 41.388 40.800 0.007 0.000 1.221 279 D HN 0.101 nan 8.370 nan 0.000 0.589 285 S N 0.214 115.923 115.700 0.014 0.000 2.400 285 S HA -0.203 4.265 4.470 -0.003 0.000 0.232 285 S C 1.463 176.060 174.600 -0.005 0.000 1.025 285 S CA 1.353 59.560 58.200 0.011 0.000 0.993 285 S CB -0.325 62.880 63.200 0.008 0.000 0.808 285 S HN 0.395 nan 8.310 nan 0.000 0.478 286 K N 0.790 121.180 120.400 -0.017 0.000 2.444 286 K HA 0.166 4.485 4.320 -0.003 0.000 0.193 286 K C 1.707 178.264 176.600 -0.071 0.000 1.024 286 K CA 0.337 56.601 56.287 -0.039 0.000 1.077 286 K CB 0.017 32.496 32.500 -0.035 0.000 0.833 286 K HN 0.531 nan 8.250 nan 0.000 0.517 287 Q N 0.385 120.152 119.800 -0.055 0.000 2.319 287 Q HA 0.127 4.465 4.340 -0.003 0.000 0.202 287 Q C -0.120 175.811 176.000 -0.114 0.000 0.896 287 Q CA 0.010 55.763 55.803 -0.084 0.000 0.942 287 Q CB 0.583 29.319 28.738 -0.003 0.000 1.083 287 Q HN 0.136 nan 8.270 nan 0.000 0.510 288 I N 1.164 121.692 120.570 -0.070 0.000 2.416 288 I HA 0.096 4.264 4.170 -0.003 0.000 0.288 288 I C -0.021 176.056 176.117 -0.066 0.000 1.051 288 I CA -0.330 60.973 61.300 0.005 0.000 1.375 288 I CB -0.089 37.940 38.000 0.049 0.000 1.407 288 I HN -0.009 nan 8.210 nan 0.000 0.516 289 F N 6.096 126.096 119.950 0.083 0.000 2.434 289 F HA 0.275 4.800 4.527 -0.003 0.000 0.358 289 F C 1.192 177.010 175.800 0.031 0.000 1.136 289 F CA -0.246 57.784 58.000 0.050 0.000 1.157 289 F CB 0.120 39.139 39.000 0.032 0.000 1.167 289 F HN 0.283 nan 8.300 nan 0.000 0.539 290 R N 2.221 122.821 120.500 0.167 0.000 2.441 290 R HA 0.614 4.953 4.340 -0.003 0.000 0.284 290 R C -1.014 175.355 176.300 0.115 0.000 1.070 290 R CA -0.631 55.539 56.100 0.118 0.000 1.047 290 R CB 1.342 31.685 30.300 0.071 0.000 1.016 290 R HN 0.307 nan 8.270 nan 0.000 0.477 291 V N 3.662 123.639 119.914 0.105 0.000 2.577 291 V HA 0.184 4.303 4.120 -0.003 0.000 0.303 291 V C -0.182 175.972 176.094 0.100 0.000 1.042 291 V CA -0.833 61.514 62.300 0.079 0.000 0.872 291 V CB 1.602 33.453 31.823 0.047 0.000 0.998 291 V HN 0.875 nan 8.190 nan 0.000 0.423 292 D N 2.620 123.061 120.400 0.068 0.000 3.831 292 D HA -0.203 4.436 4.640 -0.003 0.000 0.276 292 D C 0.898 177.245 176.300 0.079 0.000 2.100 292 D CA 1.210 55.255 54.000 0.075 0.000 1.140 292 D CB 0.068 40.931 40.800 0.105 0.000 0.949 292 D HN 0.691 nan 8.370 nan 0.000 1.144 293 K N 0.010 120.456 120.400 0.077 0.000 2.323 293 K HA 0.093 4.412 4.320 -0.003 0.000 0.197 293 K C 1.097 177.716 176.600 0.032 0.000 1.043 293 K CA 0.539 56.854 56.287 0.047 0.000 0.997 293 K CB 0.106 32.625 32.500 0.033 0.000 0.807 293 K HN 0.180 nan 8.250 nan 0.000 0.497 294 N N -0.574 118.167 118.700 0.068 0.000 2.181 294 N HA 0.161 4.899 4.740 -0.003 0.000 0.207 294 N C -0.624 174.711 175.510 -0.292 0.000 1.182 294 N CA 0.228 53.230 53.050 -0.080 0.000 0.893 294 N CB 0.629 39.074 38.487 -0.070 0.000 1.032 294 N HN -0.072 nan 8.380 nan 0.000 0.513 295 F N 0.091 120.021 119.950 -0.033 0.000 2.611 295 F HA 0.595 5.120 4.527 -0.003 0.000 0.324 295 F C 0.354 176.145 175.800 -0.015 0.000 1.061 295 F CA -1.123 56.852 58.000 -0.042 0.000 0.954 295 F CB 1.589 40.559 39.000 -0.051 0.000 1.301 295 F HN -0.061 nan 8.300 nan 0.000 0.482 296 C N -0.012 119.402 119.300 0.190 0.000 3.241 296 C HA 0.753 5.212 4.460 -0.003 0.000 0.312 296 C C -1.075 173.993 174.990 0.130 0.000 1.350 296 C CA -1.532 57.572 59.018 0.143 0.000 1.415 296 C CB 0.724 28.535 27.740 0.119 0.000 1.770 296 C HN 0.752 nan 8.230 nan 0.000 0.466 297 L N 2.926 124.209 121.223 0.099 0.000 2.360 297 L HA 0.365 4.703 4.340 -0.003 0.000 0.276 297 L C 1.220 178.199 176.870 0.182 0.000 1.121 297 L CA -0.131 54.736 54.840 0.045 0.000 0.845 297 L CB 0.420 42.366 42.059 -0.188 0.000 1.143 297 L HN 0.884 nan 8.230 nan 0.000 0.452 298 R N 4.829 125.438 120.500 0.183 0.000 2.522 298 R HA 0.093 4.432 4.340 -0.003 0.000 0.284 298 R C -2.104 174.314 176.300 0.198 0.000 1.032 298 R CA -1.070 55.140 56.100 0.183 0.000 1.049 298 R CB 0.230 30.621 30.300 0.151 0.000 0.956 298 R HN 0.372 nan 8.270 nan 0.000 0.422 299 P HA -0.014 nan 4.420 nan 0.000 0.251 299 P C -0.048 177.360 177.300 0.180 0.000 1.223 299 P CA 0.768 63.993 63.100 0.209 0.000 0.796 299 P CB 0.326 32.155 31.700 0.214 0.000 1.068 300 M N -3.560 116.118 119.600 0.129 0.000 2.833 300 M HA 0.316 4.794 4.480 -0.003 0.000 0.270 300 M C -0.607 175.731 176.300 0.064 0.000 1.209 300 M CA -0.817 54.550 55.300 0.111 0.000 0.826 300 M CB 1.410 34.090 32.600 0.133 0.000 1.657 300 M HN -0.408 nan 8.290 nan 0.000 0.492 301 L N 0.695 121.935 121.223 0.029 0.000 2.529 301 L HA 0.266 4.605 4.340 -0.003 0.000 0.223 301 L C 2.528 179.360 176.870 -0.065 0.000 1.113 301 L CA 0.823 55.657 54.840 -0.010 0.000 0.861 301 L CB -0.450 41.587 42.059 -0.037 0.000 1.012 301 L HN 1.026 nan 8.230 nan 0.000 0.461 302 A N 1.841 124.612 122.820 -0.082 0.000 1.884 302 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 302 A C 0.012 177.388 177.584 -0.346 0.000 1.197 302 A CA 2.053 53.955 52.037 -0.225 0.000 0.637 302 A CB -1.832 17.110 19.000 -0.097 0.000 0.827 302 A HN 0.282 nan 8.150 nan 0.000 0.450 303 P HA -0.144 nan 4.420 nan 0.000 0.216 303 P C 0.683 177.750 177.300 -0.389 0.000 1.153 303 P CA 1.447 64.170 63.100 -0.629 0.000 0.848 303 P CB -0.335 31.209 31.700 -0.261 0.000 0.787 304 N N -0.088 118.578 118.700 -0.057 0.000 2.120 304 N HA -0.082 4.657 4.740 -0.003 0.000 0.188 304 N C 1.946 177.509 175.510 0.089 0.000 1.024 304 N CA 0.967 54.079 53.050 0.103 0.000 0.852 304 N CB -1.042 37.555 38.487 0.182 0.000 1.003 304 N HN 0.211 nan 8.380 nan 0.000 0.424 305 L N -0.737 120.454 121.223 -0.054 0.000 2.093 305 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 305 L C 1.964 178.756 176.870 -0.130 0.000 1.085 305 L CA 0.815 55.604 54.840 -0.085 0.000 0.755 305 L CB -0.467 41.469 42.059 -0.205 0.000 0.904 305 L HN 0.086 nan 8.230 nan 0.000 0.435 306 Y N 1.006 121.091 120.300 -0.359 0.000 2.128 306 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 306 Y C 2.661 178.472 175.900 -0.148 0.000 1.154 306 Y CA 1.418 59.279 58.100 -0.398 0.000 1.149 306 Y CB -0.528 37.438 38.460 -0.823 0.000 0.976 306 Y HN 0.264 nan 8.280 nan 0.000 0.505 307 N N -1.165 117.582 118.700 0.079 0.000 2.120 307 N HA -0.209 4.530 4.740 -0.003 0.000 0.188 307 N C 1.815 177.331 175.510 0.010 0.000 1.024 307 N CA 1.448 54.544 53.050 0.076 0.000 0.852 307 N CB -0.886 37.634 38.487 0.054 0.000 1.003 307 N HN 0.361 nan 8.380 nan 0.000 0.424 308 Y N 1.474 121.778 120.300 0.007 0.000 2.181 308 Y HA -0.030 4.519 4.550 -0.002 0.000 0.288 308 Y C 2.346 178.244 175.900 -0.003 0.000 1.146 308 Y CA 0.892 58.991 58.100 -0.001 0.000 1.164 308 Y CB -0.395 38.051 38.460 -0.024 0.000 0.982 308 Y HN 0.005 nan 8.280 nan 0.000 0.515 309 L N -0.583 120.718 121.223 0.130 0.000 2.012 309 L HA -0.283 4.055 4.340 -0.003 0.000 0.210 309 L C 2.672 179.581 176.870 0.066 0.000 1.073 309 L CA 1.652 56.534 54.840 0.069 0.000 0.748 309 L CB -0.509 41.547 42.059 -0.005 0.000 0.891 309 L HN 0.145 nan 8.230 nan 0.000 0.431 310 R N 0.544 121.085 120.500 0.067 0.000 2.073 310 R HA -0.181 4.158 4.340 -0.003 0.000 0.234 310 R C 2.331 178.649 176.300 0.030 0.000 1.134 310 R CA 1.565 57.697 56.100 0.053 0.000 0.952 310 R CB -0.005 30.331 30.300 0.060 0.000 0.850 310 R HN 0.292 nan 8.270 nan 0.000 0.433 311 K N 0.246 120.650 120.400 0.008 0.000 2.025 311 K HA -0.086 4.233 4.320 -0.003 0.000 0.207 311 K C 2.124 178.734 176.600 0.015 0.000 1.049 311 K CA 1.290 57.566 56.287 -0.018 0.000 0.933 311 K CB -0.115 32.325 32.500 -0.100 0.000 0.714 311 K HN 0.214 nan 8.250 nan 0.000 0.438 312 L N 0.894 122.149 121.223 0.053 0.000 2.275 312 L HA -0.157 4.181 4.340 -0.003 0.000 0.215 312 L C 1.892 178.792 176.870 0.051 0.000 1.119 312 L CA 0.789 55.672 54.840 0.072 0.000 0.790 312 L CB -0.345 41.784 42.059 0.115 0.000 0.919 312 L HN 0.189 nan 8.230 nan 0.000 0.443 313 D N 0.443 120.870 120.400 0.046 0.000 2.263 313 D HA -0.169 4.470 4.640 -0.003 0.000 0.208 313 D C 2.164 178.482 176.300 0.030 0.000 0.971 313 D CA 1.014 55.037 54.000 0.039 0.000 0.867 313 D CB 0.193 41.019 40.800 0.043 0.000 0.929 313 D HN 0.172 nan 8.370 nan 0.000 0.492 314 R N -0.796 119.719 120.500 0.026 0.000 2.275 314 R HA 0.232 4.571 4.340 -0.003 0.000 0.199 314 R C 1.454 177.766 176.300 0.020 0.000 0.989 314 R CA 0.832 56.943 56.100 0.020 0.000 1.016 314 R CB 0.364 30.672 30.300 0.014 0.000 0.918 314 R HN 0.127 nan 8.270 nan 0.000 0.473 315 A N 0.145 122.979 122.820 0.024 0.000 2.009 315 A HA 0.298 4.617 4.320 -0.003 0.000 0.197 315 A C 0.634 178.232 177.584 0.024 0.000 1.471 315 A CA -0.153 51.898 52.037 0.024 0.000 0.973 315 A CB 0.579 19.596 19.000 0.029 0.000 1.020 315 A HN 0.006 nan 8.150 nan 0.000 0.476 316 L N 1.704 122.943 121.223 0.026 0.000 2.344 316 L HA 0.420 4.759 4.340 -0.003 0.000 0.272 316 L C -2.238 174.641 176.870 0.016 0.000 1.035 316 L CA -2.183 52.670 54.840 0.021 0.000 0.807 316 L CB 1.205 43.279 42.059 0.025 0.000 1.237 316 L HN 0.141 nan 8.230 nan 0.000 0.442 317 P HA 0.068 nan 4.420 nan 0.000 0.275 317 P C -1.135 176.166 177.300 0.002 0.000 1.228 317 P CA -0.376 62.727 63.100 0.005 0.000 0.786 317 P CB 0.764 32.464 31.700 -0.001 0.000 0.927 318 D N 2.853 123.257 120.400 0.006 0.000 2.424 318 D HA 0.143 4.782 4.640 -0.003 0.000 0.244 318 D C -1.846 174.450 176.300 -0.006 0.000 1.134 318 D CA -1.216 52.788 54.000 0.007 0.000 0.881 318 D CB 0.063 40.872 40.800 0.016 0.000 1.191 318 D HN 0.212 nan 8.370 nan 0.000 0.445 319 P HA 0.308 nan 4.420 nan 0.000 0.282 319 P C -0.551 176.730 177.300 -0.031 0.000 1.259 319 P CA -0.513 62.581 63.100 -0.011 0.000 0.826 319 P CB 0.984 32.673 31.700 -0.019 0.000 1.064 320 I N 1.972 122.537 120.570 -0.007 0.000 2.325 320 I HA 0.242 4.410 4.170 -0.003 0.000 0.291 320 I C 0.631 176.727 176.117 -0.035 0.000 1.019 320 I CA -0.300 60.994 61.300 -0.010 0.000 1.302 320 I CB 0.630 38.646 38.000 0.028 0.000 1.401 320 I HN 0.141 nan 8.210 nan 0.000 0.485 321 K N 8.374 128.712 120.400 -0.102 0.000 2.502 321 K HA 0.659 4.978 4.320 -0.003 0.000 0.254 321 K C -0.935 175.692 176.600 0.046 0.000 0.947 321 K CA -0.487 55.667 56.287 -0.222 0.000 0.834 321 K CB 2.258 34.262 32.500 -0.828 0.000 1.112 321 K HN 0.554 nan 8.250 nan 0.000 0.427 322 I N -0.368 120.381 120.570 0.298 0.000 2.969 322 I HA 0.757 4.926 4.170 -0.003 0.000 0.307 322 I C -1.194 175.185 176.117 0.436 0.000 1.149 322 I CA -1.228 60.249 61.300 0.296 0.000 1.008 322 I CB 1.855 39.889 38.000 0.056 0.000 1.232 322 I HN 0.578 nan 8.210 nan 0.000 0.435 323 F N 0.881 120.854 119.950 0.038 0.000 2.668 323 F HA 0.801 5.327 4.527 -0.002 0.000 0.309 323 F C -1.334 174.384 175.800 -0.136 0.000 1.117 323 F CA -0.562 57.369 58.000 -0.116 0.000 0.951 323 F CB 1.748 40.542 39.000 -0.344 0.000 1.323 323 F HN 0.808 nan 8.300 nan 0.000 0.451 324 E N 2.393 122.469 120.200 -0.207 0.000 2.340 324 E HA 0.677 5.026 4.350 -0.003 0.000 0.273 324 E C -1.966 174.605 176.600 -0.049 0.000 0.891 324 E CA -0.867 55.374 56.400 -0.265 0.000 0.757 324 E CB 2.621 32.196 29.700 -0.208 0.000 1.231 324 E HN 0.768 nan 8.360 nan 0.000 0.439 325 I N 3.004 123.556 120.570 -0.031 0.000 2.436 325 I HA 0.742 4.911 4.170 -0.003 0.000 0.289 325 I C 0.172 176.292 176.117 0.005 0.000 1.010 325 I CA -0.491 60.836 61.300 0.045 0.000 1.098 325 I CB 1.965 40.039 38.000 0.123 0.000 1.266 325 I HN 0.675 nan 8.210 nan 0.000 0.434 326 G N 5.669 114.468 108.800 -0.000 0.000 2.349 326 G HA2 0.393 4.351 3.960 -0.003 0.000 0.294 326 G HA3 0.393 4.351 3.960 -0.003 0.000 0.294 326 G C -3.389 171.470 174.900 -0.068 0.000 1.380 326 G CA -0.885 44.205 45.100 -0.017 0.000 0.811 326 G HN 0.202 nan 8.290 nan 0.000 0.519 327 P HA 0.447 nan 4.420 nan 0.000 0.268 327 P C -0.381 176.744 177.300 -0.292 0.000 1.204 327 P CA -0.076 62.901 63.100 -0.206 0.000 0.768 327 P CB 0.774 32.457 31.700 -0.029 0.000 0.842 328 C N 2.954 121.815 119.300 -0.733 0.000 2.994 328 C HA 0.605 5.063 4.460 -0.003 0.000 0.304 328 C C -1.093 173.176 174.990 -1.201 0.000 1.273 328 C CA -0.306 58.255 59.018 -0.762 0.000 1.537 328 C CB 1.125 28.349 27.740 -0.861 0.000 2.001 328 C HN 0.492 nan 8.230 nan 0.000 0.471 329 Y N 0.754 120.907 120.300 -0.245 0.000 2.421 329 Y HA 0.690 5.239 4.550 -0.002 0.000 0.339 329 Y C 0.221 176.371 175.900 0.415 0.000 0.996 329 Y CA -0.606 57.560 58.100 0.110 0.000 1.046 329 Y CB 1.273 39.782 38.460 0.083 0.000 1.226 329 Y HN 0.472 nan 8.280 nan 0.000 0.445 330 R N 1.927 122.844 120.500 0.694 0.000 2.584 330 R HA 0.400 4.738 4.340 -0.003 0.000 0.276 330 R C -1.293 175.241 176.300 0.390 0.000 1.046 330 R CA -1.231 55.158 56.100 0.481 0.000 0.906 330 R CB 2.507 33.044 30.300 0.396 0.000 1.215 330 R HN 0.553 nan 8.270 nan 0.000 0.449 331 K N 2.471 122.856 120.400 -0.026 0.000 2.416 331 K HA 0.105 4.423 4.320 -0.003 0.000 0.283 331 K C -0.231 176.370 176.600 0.002 0.000 1.037 331 K CA 0.180 56.399 56.287 -0.115 0.000 0.995 331 K CB 0.582 32.859 32.500 -0.371 0.000 0.938 331 K HN 0.346 nan 8.250 nan 0.000 0.475 332 E N 0.921 121.149 120.200 0.045 0.000 2.293 332 E HA 0.073 4.421 4.350 -0.003 0.000 0.270 332 E C 0.178 176.763 176.600 -0.026 0.000 0.879 332 E CA -0.336 56.051 56.400 -0.022 0.000 0.756 332 E CB 1.995 31.694 29.700 -0.001 0.000 1.208 332 E HN 0.623 nan 8.360 nan 0.000 0.428 333 S N 0.247 115.901 115.700 -0.077 0.000 2.478 333 S HA 0.041 4.510 4.470 -0.003 0.000 0.222 333 S C 0.410 174.987 174.600 -0.037 0.000 1.008 333 S CA 0.123 58.296 58.200 -0.045 0.000 0.928 333 S CB 0.163 63.333 63.200 -0.051 0.000 0.781 333 S HN 0.331 nan 8.310 nan 0.000 0.518 334 D N 1.207 121.555 120.400 -0.087 0.000 2.255 334 D HA 0.476 5.115 4.640 -0.003 0.000 0.249 334 D C 0.813 177.152 176.300 0.064 0.000 1.078 334 D CA 0.103 54.088 54.000 -0.024 0.000 0.896 334 D CB 1.524 42.283 40.800 -0.068 0.000 1.194 334 D HN 0.353 nan 8.370 nan 0.000 0.429 335 G N 0.886 109.734 108.800 0.079 0.000 2.784 335 G HA2 -0.075 3.884 3.960 -0.003 0.000 0.208 335 G HA3 -0.075 3.884 3.960 -0.003 0.000 0.208 335 G C 1.209 176.159 174.900 0.083 0.000 1.120 335 G CA -0.014 45.136 45.100 0.084 0.000 0.774 335 G HN 0.273 nan 8.290 nan 0.000 0.528 336 K N 0.459 120.912 120.400 0.088 0.000 2.067 336 K HA 0.123 4.441 4.320 -0.003 0.000 0.203 336 K C 1.528 178.153 176.600 0.042 0.000 1.048 336 K CA 0.908 57.231 56.287 0.060 0.000 0.954 336 K CB 0.180 32.714 32.500 0.057 0.000 0.737 336 K HN 0.051 nan 8.250 nan 0.000 0.444 337 E N 0.101 120.328 120.200 0.046 0.000 2.526 337 E HA 0.113 4.461 4.350 -0.003 0.000 0.208 337 E C -0.438 176.002 176.600 -0.267 0.000 0.997 337 E CA 0.183 56.528 56.400 -0.093 0.000 0.961 337 E CB 0.683 30.298 29.700 -0.141 0.000 1.030 337 E HN 0.323 nan 8.360 nan 0.000 0.483 338 H N -0.361 118.689 119.070 -0.033 0.000 2.637 338 H HA 0.524 5.079 4.556 -0.002 0.000 0.363 338 H C -0.475 174.845 175.328 -0.012 0.000 1.131 338 H CA -0.421 55.590 56.048 -0.061 0.000 1.183 338 H CB 1.792 31.524 29.762 -0.050 0.000 1.637 338 H HN -0.157 nan 8.280 nan 0.000 0.531 339 L N 1.394 122.679 121.223 0.104 0.000 2.341 339 L HA 0.360 4.698 4.340 -0.003 0.000 0.267 339 L C 1.021 178.044 176.870 0.255 0.000 1.009 339 L CA -0.587 54.349 54.840 0.160 0.000 0.819 339 L CB 2.182 44.335 42.059 0.155 0.000 1.323 339 L HN 0.718 nan 8.230 nan 0.000 0.425 340 E N 0.274 120.637 120.200 0.272 0.000 2.230 340 E HA -0.075 4.273 4.350 -0.003 0.000 0.192 340 E C 0.056 176.861 176.600 0.342 0.000 0.987 340 E CA 0.591 57.222 56.400 0.384 0.000 0.841 340 E CB 0.501 30.449 29.700 0.414 0.000 0.783 340 E HN 0.466 nan 8.360 nan 0.000 0.481 341 E N 0.634 120.933 120.200 0.164 0.000 2.114 341 E HA 0.259 4.607 4.350 -0.003 0.000 0.266 341 E C -1.056 175.523 176.600 -0.035 0.000 0.896 341 E CA -0.491 55.800 56.400 -0.182 0.000 0.750 341 E CB 0.510 30.176 29.700 -0.057 0.000 1.121 341 E HN -0.071 nan 8.360 nan 0.000 0.413 342 F N 0.533 120.311 119.950 -0.288 0.000 2.764 342 F HA 0.729 5.254 4.527 -0.002 0.000 0.347 342 F C -0.869 174.845 175.800 -0.143 0.000 1.151 342 F CA -1.066 56.851 58.000 -0.138 0.000 1.021 342 F CB 1.400 40.367 39.000 -0.055 0.000 1.438 342 F HN 0.000 nan 8.300 nan 0.000 0.516 343 T N 2.387 116.997 114.554 0.093 0.000 2.840 343 T HA 0.487 4.835 4.350 -0.003 0.000 0.287 343 T C -0.997 173.788 174.700 0.143 0.000 0.991 343 T CA -0.380 61.727 62.100 0.012 0.000 0.964 343 T CB 1.220 70.120 68.868 0.054 0.000 0.954 343 T HN 0.784 nan 8.240 nan 0.000 0.438 344 M N 3.986 123.627 119.600 0.068 0.000 2.436 344 M HA 0.654 5.132 4.480 -0.003 0.000 0.331 344 M C -1.480 174.886 176.300 0.109 0.000 1.135 344 M CA -1.240 54.151 55.300 0.150 0.000 0.987 344 M CB 1.447 34.129 32.600 0.136 0.000 1.687 344 M HN 0.563 nan 8.290 nan 0.000 0.445 345 L N 4.923 126.237 121.223 0.153 0.000 2.295 345 L HA 0.559 4.898 4.340 -0.003 0.000 0.285 345 L C -1.634 175.274 176.870 0.063 0.000 1.035 345 L CA 0.219 55.123 54.840 0.106 0.000 0.806 345 L CB 1.218 43.344 42.059 0.112 0.000 1.214 345 L HN 0.742 nan 8.230 nan 0.000 0.426 346 N N 4.288 122.977 118.700 -0.018 0.000 2.352 346 N HA 0.643 5.381 4.740 -0.003 0.000 0.291 346 N C -1.483 173.953 175.510 -0.123 0.000 1.040 346 N CA -0.307 52.672 53.050 -0.117 0.000 0.864 346 N CB 1.454 39.867 38.487 -0.124 0.000 1.440 346 N HN 0.548 nan 8.380 nan 0.000 0.483 347 F N 0.164 119.966 119.950 -0.247 0.000 2.556 347 F HA 0.905 5.430 4.527 -0.003 0.000 0.327 347 F C -0.386 175.400 175.800 -0.023 0.000 1.059 347 F CA -1.204 56.637 58.000 -0.265 0.000 0.953 347 F CB 0.878 39.376 39.000 -0.838 0.000 1.227 347 F HN 0.537 nan 8.300 nan 0.000 0.478 348 C N 1.004 120.531 119.300 0.379 0.000 3.285 348 C HA 0.777 5.236 4.460 -0.003 0.000 0.325 348 C C -1.284 173.963 174.990 0.428 0.000 1.304 348 C CA -0.710 58.507 59.018 0.331 0.000 1.319 348 C CB 1.208 28.991 27.740 0.070 0.000 1.640 348 C HN 1.231 nan 8.230 nan 0.000 0.477 349 Q N 1.537 121.556 119.800 0.366 0.000 2.372 349 Q HA 0.787 5.125 4.340 -0.003 0.000 0.273 349 Q C -1.531 174.607 176.000 0.231 0.000 1.078 349 Q CA -0.545 55.395 55.803 0.228 0.000 0.806 349 Q CB 2.138 30.997 28.738 0.203 0.000 1.332 349 Q HN 0.945 nan 8.270 nan 0.000 0.435 350 M N 3.562 123.255 119.600 0.154 0.000 2.326 350 M HA 0.653 5.131 4.480 -0.003 0.000 0.292 350 M C -0.390 175.980 176.300 0.117 0.000 1.081 350 M CA 0.423 55.831 55.300 0.180 0.000 0.919 350 M CB 1.802 34.488 32.600 0.143 0.000 1.634 350 M HN 0.913 nan 8.290 nan 0.000 0.451 351 G N 2.061 110.936 108.800 0.126 0.000 2.659 351 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.214 351 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.214 351 G C -1.003 173.937 174.900 0.068 0.000 1.191 351 G CA -0.304 44.846 45.100 0.084 0.000 1.141 351 G HN 0.776 nan 8.290 nan 0.000 0.581 352 S N 1.072 116.799 115.700 0.044 0.000 2.576 352 S HA 0.464 4.932 4.470 -0.003 0.000 0.276 352 S C 1.385 176.005 174.600 0.034 0.000 1.339 352 S CA 1.579 59.799 58.200 0.033 0.000 1.039 352 S CB 0.840 64.052 63.200 0.020 0.000 0.902 352 S HN 2.601 nan 8.310 nan 0.000 0.516 353 G N 0.768 109.587 108.800 0.031 0.000 2.160 353 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.251 353 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.251 353 G C 0.169 175.098 174.900 0.048 0.000 1.008 353 G CA -0.011 45.109 45.100 0.034 0.000 0.724 353 G HN 0.771 nan 8.290 nan 0.000 0.514 354 C N 2.674 122.003 119.300 0.048 0.000 2.700 354 C HA 0.609 5.067 4.460 -0.003 0.000 0.529 354 C C 1.296 176.292 174.990 0.010 0.000 1.093 354 C CA 0.049 59.097 59.018 0.049 0.000 1.320 354 C CB -1.883 25.896 27.740 0.066 0.000 1.478 354 C HN 0.756 nan 8.230 nan 0.000 0.598 355 T N -2.007 112.560 114.554 0.022 0.000 2.940 355 T HA 0.361 4.709 4.350 -0.003 0.000 0.288 355 T C 1.067 175.774 174.700 0.012 0.000 1.033 355 T CA -0.733 61.372 62.100 0.008 0.000 1.033 355 T CB 1.430 70.310 68.868 0.019 0.000 1.079 355 T HN 0.501 nan 8.240 nan 0.000 0.496 356 R N 0.451 120.949 120.500 -0.003 0.000 2.091 356 R HA -0.154 4.184 4.340 -0.003 0.000 0.238 356 R C 2.195 178.518 176.300 0.039 0.000 1.136 356 R CA 1.991 58.094 56.100 0.006 0.000 0.959 356 R CB -0.312 29.985 30.300 -0.005 0.000 0.856 356 R HN 0.940 nan 8.270 nan 0.000 0.437 357 E N 0.054 120.278 120.200 0.039 0.000 2.058 357 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 357 E C 1.443 178.085 176.600 0.071 0.000 0.997 357 E CA 1.554 57.986 56.400 0.052 0.000 0.801 357 E CB -0.006 29.718 29.700 0.040 0.000 0.746 357 E HN 0.363 nan 8.360 nan 0.000 0.450 358 N N 0.623 119.366 118.700 0.072 0.000 2.142 358 N HA -0.155 4.584 4.740 -0.003 0.000 0.186 358 N C 1.815 177.409 175.510 0.139 0.000 1.023 358 N CA 0.746 53.852 53.050 0.095 0.000 0.852 358 N CB -0.428 38.113 38.487 0.089 0.000 0.998 358 N HN 0.190 nan 8.380 nan 0.000 0.424 359 L N 1.919 123.229 121.223 0.144 0.000 2.017 359 L HA -0.107 4.232 4.340 -0.003 0.000 0.208 359 L C 1.817 178.808 176.870 0.201 0.000 1.073 359 L CA 1.755 56.716 54.840 0.202 0.000 0.745 359 L CB -0.700 41.438 42.059 0.130 0.000 0.894 359 L HN 0.154 nan 8.230 nan 0.000 0.432 360 E N -1.211 119.077 120.200 0.146 0.000 2.153 360 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 360 E C 2.249 178.946 176.600 0.161 0.000 0.988 360 E CA 1.263 57.755 56.400 0.154 0.000 0.811 360 E CB -0.191 29.587 29.700 0.129 0.000 0.746 360 E HN 0.573 nan 8.360 nan 0.000 0.466 361 S N 0.562 116.345 115.700 0.137 0.000 2.368 361 S HA -0.110 4.359 4.470 -0.003 0.000 0.224 361 S C 1.985 176.657 174.600 0.121 0.000 1.029 361 S CA 0.676 58.948 58.200 0.120 0.000 0.988 361 S CB -0.113 63.143 63.200 0.092 0.000 0.838 361 S HN 0.165 nan 8.310 nan 0.000 0.462 362 I N 1.082 121.732 120.570 0.132 0.000 2.226 362 I HA -0.141 4.028 4.170 -0.003 0.000 0.245 362 I C 2.185 178.361 176.117 0.099 0.000 1.100 362 I CA 1.191 62.543 61.300 0.087 0.000 1.374 362 I CB -0.344 37.680 38.000 0.041 0.000 1.057 362 I HN 0.316 nan 8.210 nan 0.000 0.413 363 I N 0.212 120.896 120.570 0.191 0.000 2.226 363 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 363 I C 2.522 178.617 176.117 -0.036 0.000 1.100 363 I CA 1.584 62.999 61.300 0.192 0.000 1.374 363 I CB -0.514 37.629 38.000 0.239 0.000 1.057 363 I HN 0.238 nan 8.210 nan 0.000 0.413 364 T N -0.076 114.501 114.554 0.037 0.000 2.737 364 T HA -0.159 4.190 4.350 -0.003 0.000 0.265 364 T C 1.511 176.264 174.700 0.087 0.000 1.038 364 T CA 1.514 63.689 62.100 0.124 0.000 1.144 364 T CB -0.299 68.744 68.868 0.292 0.000 0.866 364 T HN 0.280 nan 8.240 nan 0.000 0.434 365 D N 0.711 121.172 120.400 0.102 0.000 2.104 365 D HA -0.073 4.565 4.640 -0.003 0.000 0.194 365 D C 1.690 178.017 176.300 0.045 0.000 0.994 365 D CA 0.746 54.824 54.000 0.129 0.000 0.830 365 D CB -0.507 40.404 40.800 0.185 0.000 0.959 365 D HN 0.274 nan 8.370 nan 0.000 0.452 366 F N 1.287 121.029 119.950 -0.347 0.000 2.069 366 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 366 F C 2.087 177.529 175.800 -0.598 0.000 1.113 366 F CA 1.278 58.693 58.000 -0.974 0.000 1.214 366 F CB -0.552 37.889 39.000 -0.932 0.000 0.978 366 F HN -0.090 nan 8.300 nan 0.000 0.474 367 L N -0.051 120.811 121.223 -0.601 0.000 2.156 367 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 367 L C 2.112 178.823 176.870 -0.265 0.000 1.095 367 L CA 0.834 55.320 54.840 -0.589 0.000 0.770 367 L CB -0.795 40.934 42.059 -0.550 0.000 0.914 367 L HN 0.153 nan 8.230 nan 0.000 0.439 368 N N -0.567 118.081 118.700 -0.087 0.000 2.244 368 N HA -0.203 4.536 4.740 -0.003 0.000 0.183 368 N C 1.775 177.245 175.510 -0.067 0.000 1.016 368 N CA 1.084 54.129 53.050 -0.008 0.000 0.866 368 N CB -0.318 38.213 38.487 0.073 0.000 0.980 368 N HN 0.392 nan 8.380 nan 0.000 0.430 369 H N 0.912 119.859 119.070 -0.204 0.000 2.321 369 H HA 0.086 4.641 4.556 -0.002 0.000 0.300 369 H C 1.919 177.084 175.328 -0.272 0.000 1.087 369 H CA 1.430 57.358 56.048 -0.200 0.000 1.319 369 H CB -0.248 29.385 29.762 -0.215 0.000 1.379 369 H HN 0.086 nan 8.280 nan 0.000 0.501 370 L N -0.965 119.992 121.223 -0.444 0.000 2.291 370 L HA 0.086 4.424 4.340 -0.003 0.000 0.214 370 L C 1.325 177.973 176.870 -0.370 0.000 1.120 370 L CA 0.636 55.187 54.840 -0.483 0.000 0.799 370 L CB -0.214 41.480 42.059 -0.608 0.000 0.925 370 L HN 0.674 nan 8.230 nan 0.000 0.446 371 G N 1.365 109.994 108.800 -0.285 0.000 2.248 371 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.252 371 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.252 371 G C -0.208 174.583 174.900 -0.182 0.000 1.085 371 G CA -0.288 44.691 45.100 -0.202 0.000 0.845 371 G HN 0.265 nan 8.290 nan 0.000 0.494 372 I N 0.389 120.869 120.570 -0.151 0.000 2.389 372 I HA 0.280 4.449 4.170 -0.003 0.000 0.288 372 I C -0.062 176.126 176.117 0.119 0.000 0.999 372 I CA -0.917 60.326 61.300 -0.096 0.000 1.129 372 I CB 1.622 39.508 38.000 -0.189 0.000 1.288 372 I HN 0.111 nan 8.210 nan 0.000 0.444 373 D N 6.499 127.002 120.400 0.171 0.000 2.382 373 D HA 0.449 5.088 4.640 -0.003 0.000 0.245 373 D C -0.941 175.595 176.300 0.394 0.000 1.120 373 D CA 0.616 54.749 54.000 0.222 0.000 0.890 373 D CB 0.620 41.507 40.800 0.145 0.000 1.201 373 D HN 0.284 nan 8.370 nan 0.000 0.433 374 F N -0.353 119.644 119.950 0.079 0.000 2.713 374 F HA 0.544 5.070 4.527 -0.002 0.000 0.311 374 F C -1.690 174.129 175.800 0.032 0.000 1.141 374 F CA -1.234 56.814 58.000 0.080 0.000 0.939 374 F CB 0.901 39.962 39.000 0.102 0.000 1.325 374 F HN 0.296 nan 8.300 nan 0.000 0.453 375 K N 1.830 122.293 120.400 0.105 0.000 2.469 375 K HA 0.770 5.088 4.320 -0.003 0.000 0.254 375 K C -1.916 174.823 176.600 0.232 0.000 0.939 375 K CA -0.810 55.489 56.287 0.021 0.000 0.812 375 K CB 2.905 35.379 32.500 -0.043 0.000 1.301 375 K HN 0.813 nan 8.250 nan 0.000 0.433 376 I N 2.694 123.389 120.570 0.208 0.000 2.321 376 I HA 0.300 4.468 4.170 -0.003 0.000 0.291 376 I C -0.718 175.451 176.117 0.087 0.000 0.998 376 I CA -1.090 60.319 61.300 0.182 0.000 1.227 376 I CB 1.743 39.868 38.000 0.209 0.000 1.368 376 I HN 0.352 nan 8.210 nan 0.000 0.466 377 V N 4.447 124.396 119.914 0.059 0.000 2.914 377 V HA 0.579 4.697 4.120 -0.003 0.000 0.314 377 V C 0.510 176.616 176.094 0.019 0.000 1.084 377 V CA -0.807 61.511 62.300 0.031 0.000 0.963 377 V CB 2.006 33.843 31.823 0.023 0.000 1.025 377 V HN 0.842 nan 8.190 nan 0.000 0.432 378 G N 0.771 109.578 108.800 0.013 0.000 2.403 378 G HA2 0.508 4.466 3.960 -0.003 0.000 0.259 378 G HA3 0.508 4.466 3.960 -0.003 0.000 0.259 378 G C -0.971 173.933 174.900 0.007 0.000 1.244 378 G CA 0.332 45.436 45.100 0.007 0.000 0.849 378 G HN 0.683 nan 8.290 nan 0.000 0.532 379 D N -1.059 119.345 120.400 0.006 0.000 2.825 379 D HA 0.680 5.319 4.640 -0.003 0.000 0.327 379 D C -0.388 175.924 176.300 0.019 0.000 1.277 379 D CA -0.122 53.885 54.000 0.012 0.000 0.950 379 D CB 1.874 42.680 40.800 0.011 0.000 1.438 379 D HN 0.650 nan 8.370 nan 0.000 0.526 380 S N -1.148 114.569 115.700 0.028 0.000 2.570 380 S HA 0.795 5.263 4.470 -0.003 0.000 0.270 380 S C -0.686 173.946 174.600 0.053 0.000 1.149 380 S CA -0.687 57.538 58.200 0.041 0.000 0.837 380 S CB 0.837 64.057 63.200 0.034 0.000 1.124 380 S HN 1.105 nan 8.310 nan 0.000 0.465 381 C N 0.933 120.276 119.300 0.072 0.000 3.318 381 C HA 0.628 5.086 4.460 -0.003 0.000 0.322 381 C C 1.394 176.416 174.990 0.053 0.000 1.398 381 C CA -0.861 58.197 59.018 0.066 0.000 1.339 381 C CB 0.342 28.137 27.740 0.091 0.000 1.668 381 C HN 0.882 nan 8.230 nan 0.000 0.462 382 M N 1.031 120.647 119.600 0.027 0.000 2.175 382 M HA -0.058 4.420 4.480 -0.003 0.000 0.264 382 M C 1.927 178.219 176.300 -0.013 0.000 1.063 382 M CA 1.640 56.946 55.300 0.011 0.000 1.119 382 M CB -0.893 31.710 32.600 0.004 0.000 1.377 382 M HN 0.793 nan 8.290 nan 0.000 0.415 383 V N -1.075 118.793 119.914 -0.076 0.000 2.323 383 V HA -0.230 3.888 4.120 -0.003 0.000 0.244 383 V C 1.911 177.885 176.094 -0.202 0.000 1.041 383 V CA 1.593 63.759 62.300 -0.224 0.000 1.025 383 V CB -0.617 30.917 31.823 -0.481 0.000 0.656 383 V HN 0.237 nan 8.190 nan 0.000 0.451 384 Y N -0.235 120.123 120.300 0.097 0.000 2.347 384 Y HA 0.569 5.117 4.550 -0.002 0.000 0.274 384 Y C 1.616 177.562 175.900 0.077 0.000 1.124 384 Y CA 0.656 58.823 58.100 0.112 0.000 1.208 384 Y CB -0.694 37.825 38.460 0.098 0.000 1.142 384 Y HN 0.215 nan 8.280 nan 0.000 0.506 385 G N -1.715 107.224 108.800 0.232 0.000 3.354 385 G HA2 0.387 4.345 3.960 -0.003 0.000 0.174 385 G HA3 0.387 4.345 3.960 -0.003 0.000 0.174 385 G C -1.430 173.520 174.900 0.082 0.000 1.140 385 G CA -0.212 44.960 45.100 0.119 0.000 0.897 385 G HN 0.044 nan 8.290 nan 0.000 0.685 386 D N 0.793 121.224 120.400 0.052 0.000 3.437 386 D HA -0.075 4.563 4.640 -0.003 0.000 0.243 386 D C 0.428 176.738 176.300 0.016 0.000 1.104 386 D CA 1.269 55.286 54.000 0.028 0.000 1.009 386 D CB -1.413 39.395 40.800 0.015 0.000 0.937 386 D HN 0.728 nan 8.370 nan 0.000 0.417 387 T N -2.035 112.525 114.554 0.011 0.000 2.940 387 T HA 0.778 5.126 4.350 -0.003 0.000 0.288 387 T C 0.364 175.045 174.700 -0.031 0.000 1.045 387 T CA -1.175 60.910 62.100 -0.026 0.000 1.018 387 T CB 1.639 70.498 68.868 -0.015 0.000 1.151 387 T HN 0.197 nan 8.240 nan 0.000 0.529 388 L N 1.632 122.824 121.223 -0.052 0.000 2.289 388 L HA 0.515 4.853 4.340 -0.003 0.000 0.285 388 L C -0.495 176.348 176.870 -0.046 0.000 1.049 388 L CA -0.884 53.937 54.840 -0.031 0.000 0.804 388 L CB 1.060 43.106 42.059 -0.022 0.000 1.195 388 L HN 0.656 nan 8.230 nan 0.000 0.428 389 D N 2.111 122.496 120.400 -0.024 0.000 2.192 389 D HA 0.377 5.016 4.640 -0.003 0.000 0.246 389 D C -0.603 175.693 176.300 -0.006 0.000 1.042 389 D CA -0.228 53.749 54.000 -0.039 0.000 0.847 389 D CB 2.683 43.470 40.800 -0.022 0.000 1.186 389 D HN 0.012 nan 8.370 nan 0.000 0.461 390 V N 3.719 123.610 119.914 -0.040 0.000 2.350 390 V HA 0.343 4.462 4.120 -0.003 0.000 0.276 390 V C 0.072 176.209 176.094 0.072 0.000 1.028 390 V CA -0.521 61.807 62.300 0.047 0.000 0.860 390 V CB 0.805 32.616 31.823 -0.020 0.000 0.990 390 V HN 0.397 nan 8.190 nan 0.000 0.453 391 M N 3.780 123.463 119.600 0.138 0.000 2.436 391 M HA 0.448 4.926 4.480 -0.003 0.000 0.331 391 M C -0.651 175.757 176.300 0.180 0.000 1.135 391 M CA -0.701 54.667 55.300 0.114 0.000 0.987 391 M CB 1.324 33.960 32.600 0.060 0.000 1.687 391 M HN 0.761 nan 8.290 nan 0.000 0.445 392 H N 1.043 120.151 119.070 0.063 0.000 2.718 392 H HA 0.523 5.078 4.556 -0.003 0.000 0.295 392 H C 0.811 176.150 175.328 0.017 0.000 1.051 392 H CA 1.113 57.191 56.048 0.049 0.000 1.260 392 H CB 0.375 30.162 29.762 0.042 0.000 1.403 392 H HN 0.939 nan 8.280 nan 0.000 0.488 393 G N 4.331 112.981 108.800 -0.251 0.000 2.629 393 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.313 393 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.313 393 G C 0.712 175.586 174.900 -0.042 0.000 1.217 393 G CA 0.650 45.660 45.100 -0.150 0.000 0.994 393 G HN 0.625 nan 8.290 nan 0.000 0.549 394 D N 0.479 120.871 120.400 -0.013 0.000 2.339 394 D HA 0.253 4.891 4.640 -0.003 0.000 0.217 394 D C 0.760 177.072 176.300 0.021 0.000 1.050 394 D CA 0.070 54.074 54.000 0.006 0.000 0.856 394 D CB 0.239 41.043 40.800 0.006 0.000 0.922 394 D HN 0.248 nan 8.370 nan 0.000 0.518 395 L N 1.511 122.760 121.223 0.044 0.000 2.276 395 L HA 0.202 4.541 4.340 -0.003 0.000 0.286 395 L C 0.151 177.042 176.870 0.036 0.000 1.061 395 L CA -0.532 54.332 54.840 0.039 0.000 0.807 395 L CB 1.100 43.202 42.059 0.071 0.000 1.177 395 L HN -0.189 nan 8.230 nan 0.000 0.429 396 E N 4.445 124.640 120.200 -0.009 0.000 2.217 396 E HA 0.093 4.441 4.350 -0.003 0.000 0.279 396 E C 0.314 176.887 176.600 -0.044 0.000 1.068 396 E CA -0.099 56.285 56.400 -0.026 0.000 0.882 396 E CB 0.660 30.332 29.700 -0.048 0.000 1.039 396 E HN 0.824 nan 8.360 nan 0.000 0.418 397 L N 2.965 124.173 121.223 -0.025 0.000 2.202 397 L HA 0.104 4.442 4.340 -0.003 0.000 0.205 397 L C 1.127 177.866 176.870 -0.219 0.000 1.083 397 L CA 0.276 55.107 54.840 -0.015 0.000 0.790 397 L CB 0.202 42.333 42.059 0.120 0.000 0.942 397 L HN 0.367 nan 8.230 nan 0.000 0.452 398 S N -1.550 113.918 115.700 -0.387 0.000 2.550 398 S HA 0.489 4.958 4.470 -0.003 0.000 0.270 398 S C -1.036 173.340 174.600 -0.373 0.000 1.145 398 S CA -0.530 57.271 58.200 -0.665 0.000 0.852 398 S CB 2.021 64.206 63.200 -1.692 0.000 1.119 398 S HN -0.044 nan 8.310 nan 0.000 0.465 399 S N 1.765 117.280 115.700 -0.308 0.000 2.454 399 S HA 0.870 5.338 4.470 -0.003 0.000 0.306 399 S C -0.482 173.960 174.600 -0.263 0.000 1.100 399 S CA -0.404 57.675 58.200 -0.203 0.000 1.087 399 S CB 1.384 64.531 63.200 -0.088 0.000 1.019 399 S HN 1.069 nan 8.310 nan 0.000 0.480 400 A N 2.712 125.399 122.820 -0.223 0.000 2.413 400 A HA 0.895 5.213 4.320 -0.003 0.000 0.307 400 A C -1.153 176.288 177.584 -0.238 0.000 1.087 400 A CA -0.658 51.234 52.037 -0.242 0.000 0.750 400 A CB 1.242 20.144 19.000 -0.163 0.000 1.296 400 A HN 0.615 nan 8.150 nan 0.000 0.423 401 V N 1.280 121.011 119.914 -0.305 0.000 2.709 401 V HA 0.460 4.578 4.120 -0.003 0.000 0.308 401 V C -0.690 175.110 176.094 -0.490 0.000 1.062 401 V CA -0.574 61.496 62.300 -0.383 0.000 0.901 401 V CB 1.934 33.458 31.823 -0.498 0.000 1.003 401 V HN 0.678 nan 8.190 nan 0.000 0.425 402 V N 3.866 123.522 119.914 -0.430 0.000 2.328 402 V HA 0.643 4.761 4.120 -0.003 0.000 0.278 402 V C 0.894 176.619 176.094 -0.615 0.000 1.021 402 V CA -0.090 61.932 62.300 -0.463 0.000 0.838 402 V CB 1.107 32.787 31.823 -0.237 0.000 0.999 402 V HN 0.985 nan 8.190 nan 0.000 0.447 403 G N 5.996 114.145 108.800 -1.085 0.000 2.588 403 G HA2 0.588 4.546 3.960 -0.003 0.000 0.281 403 G HA3 0.588 4.546 3.960 -0.003 0.000 0.281 403 G C -2.667 171.984 174.900 -0.415 0.000 1.236 403 G CA -1.203 43.300 45.100 -0.996 0.000 0.969 403 G HN 0.565 nan 8.290 nan 0.000 0.504 404 P HA 0.358 nan 4.420 nan 0.000 0.274 404 P C -0.211 177.133 177.300 0.074 0.000 1.237 404 P CA -0.194 62.934 63.100 0.046 0.000 0.793 404 P CB 0.981 32.768 31.700 0.145 0.000 0.977 405 I N -2.170 118.559 120.570 0.265 0.000 3.002 405 I HA 0.555 4.723 4.170 -0.003 0.000 0.310 405 I C -1.947 174.319 176.117 0.247 0.000 1.087 405 I CA -3.023 58.421 61.300 0.239 0.000 1.017 405 I CB 2.446 40.638 38.000 0.318 0.000 1.226 405 I HN 0.087 nan 8.210 nan 0.000 0.443 406 P HA -0.108 nan 4.420 nan 0.000 0.223 406 P C 1.645 179.033 177.300 0.147 0.000 1.151 406 P CA 0.684 63.866 63.100 0.136 0.000 0.787 406 P CB 0.285 32.041 31.700 0.094 0.000 0.788 407 L N 1.043 122.387 121.223 0.202 0.000 2.127 407 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 407 L C 1.565 178.545 176.870 0.184 0.000 1.089 407 L CA 1.990 56.956 54.840 0.209 0.000 0.757 407 L CB -1.388 40.848 42.059 0.295 0.000 0.899 407 L HN -0.170 nan 8.230 nan 0.000 0.434 408 D N -0.527 120.013 120.400 0.235 0.000 2.133 408 D HA -0.251 4.388 4.640 -0.003 0.000 0.195 408 D C 2.272 178.607 176.300 0.058 0.000 0.997 408 D CA 1.275 55.373 54.000 0.162 0.000 0.840 408 D CB -0.191 40.800 40.800 0.319 0.000 0.947 408 D HN 0.356 nan 8.370 nan 0.000 0.452 409 R N 0.339 120.873 120.500 0.057 0.000 2.105 409 R HA -0.183 4.155 4.340 -0.003 0.000 0.239 409 R C 1.964 178.211 176.300 -0.089 0.000 1.135 409 R CA 1.325 57.425 56.100 0.000 0.000 0.967 409 R CB -0.000 30.303 30.300 0.006 0.000 0.861 409 R HN -0.003 nan 8.270 nan 0.000 0.442 410 E N -0.709 119.398 120.200 -0.154 0.000 2.204 410 E HA -0.179 4.169 4.350 -0.003 0.000 0.195 410 E C 0.544 176.764 176.600 -0.633 0.000 0.990 410 E CA 1.227 57.393 56.400 -0.390 0.000 0.821 410 E CB -0.093 29.320 29.700 -0.478 0.000 0.750 410 E HN 0.407 nan 8.360 nan 0.000 0.477 411 W N -0.512 120.576 121.300 -0.353 0.000 3.239 411 W HA 0.417 5.076 4.660 -0.002 0.000 0.348 411 W C 1.041 177.423 176.519 -0.229 0.000 1.183 411 W CA 0.239 57.349 57.345 -0.391 0.000 1.819 411 W CB 0.474 29.452 29.460 -0.805 0.000 1.091 411 W HN 0.184 nan 8.180 nan 0.000 0.629 412 G N 1.300 110.082 108.800 -0.030 0.000 2.176 412 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.252 412 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.252 412 G C -0.222 174.703 174.900 0.042 0.000 1.024 412 G CA -0.322 44.777 45.100 -0.003 0.000 0.755 412 G HN 0.093 nan 8.290 nan 0.000 0.507 413 I N 0.246 120.854 120.570 0.064 0.000 2.354 413 I HA 0.448 4.616 4.170 -0.003 0.000 0.292 413 I C -0.109 176.080 176.117 0.120 0.000 0.989 413 I CA -0.613 60.750 61.300 0.104 0.000 1.188 413 I CB 1.671 39.757 38.000 0.144 0.000 1.342 413 I HN -0.009 nan 8.210 nan 0.000 0.457 414 D N 4.800 125.271 120.400 0.118 0.000 2.837 414 D HA 0.257 4.895 4.640 -0.003 0.000 0.340 414 D C -0.201 176.175 176.300 0.127 0.000 1.451 414 D CA 0.020 54.089 54.000 0.116 0.000 0.798 414 D CB 0.647 41.492 40.800 0.076 0.000 1.169 414 D HN 0.367 nan 8.370 nan 0.000 0.449 415 K N 0.395 120.899 120.400 0.172 0.000 2.395 415 K HA 0.567 4.885 4.320 -0.003 0.000 0.247 415 K C -2.684 174.065 176.600 0.249 0.000 0.973 415 K CA -2.100 54.289 56.287 0.169 0.000 0.828 415 K CB 2.033 34.620 32.500 0.144 0.000 1.272 415 K HN -0.176 nan 8.250 nan 0.000 0.439 416 P HA 0.049 nan 4.420 nan 0.000 0.269 416 P C -1.079 176.387 177.300 0.275 0.000 1.215 416 P CA -0.113 63.080 63.100 0.156 0.000 0.780 416 P CB 0.330 32.074 31.700 0.073 0.000 0.898 417 W N 2.501 123.826 121.300 0.042 0.000 3.066 417 W HA 0.642 5.301 4.660 -0.002 0.000 0.330 417 W C -2.150 174.379 176.519 0.015 0.000 1.253 417 W CA -1.099 56.265 57.345 0.031 0.000 1.187 417 W CB 0.325 29.799 29.460 0.023 0.000 1.434 417 W HN 0.319 nan 8.180 nan 0.000 0.572 418 I N 0.448 121.151 120.570 0.221 0.000 2.865 418 I HA 1.041 5.209 4.170 -0.003 0.000 0.302 418 I C -0.314 175.970 176.117 0.278 0.000 1.140 418 I CA -1.086 60.232 61.300 0.031 0.000 1.021 418 I CB 2.252 40.286 38.000 0.058 0.000 1.233 418 I HN 0.749 nan 8.210 nan 0.000 0.427 419 G N 2.419 111.260 108.800 0.068 0.000 2.601 419 G HA2 0.806 4.765 3.960 -0.003 0.000 0.291 419 G HA3 0.806 4.765 3.960 -0.003 0.000 0.291 419 G C -2.167 172.478 174.900 -0.425 0.000 1.456 419 G CA -0.354 44.669 45.100 -0.129 0.000 0.804 419 G HN 1.151 nan 8.290 nan 0.000 0.499 420 A N -0.991 121.313 122.820 -0.860 0.000 2.549 420 A HA 0.947 5.265 4.320 -0.003 0.000 0.297 420 A C -0.193 177.084 177.584 -0.511 0.000 1.061 420 A CA -0.037 51.610 52.037 -0.651 0.000 0.690 420 A CB 1.903 20.599 19.000 -0.507 0.000 1.287 420 A HN 2.066 nan 8.150 nan 0.000 0.402 421 G N 0.130 108.736 108.800 -0.324 0.000 2.530 421 G HA2 0.651 4.609 3.960 -0.003 0.000 0.316 421 G HA3 0.651 4.609 3.960 -0.003 0.000 0.316 421 G C -1.409 173.395 174.900 -0.161 0.000 1.298 421 G CA -0.353 44.664 45.100 -0.138 0.000 0.948 421 G HN 0.391 nan 8.290 nan 0.000 0.486 422 F N 0.831 120.786 119.950 0.008 0.000 2.540 422 F HA 0.580 5.105 4.527 -0.003 0.000 0.317 422 F C 0.797 176.655 175.800 0.098 0.000 1.104 422 F CA -0.692 57.350 58.000 0.071 0.000 0.913 422 F CB 2.696 41.791 39.000 0.158 0.000 1.170 422 F HN 0.610 nan 8.300 nan 0.000 0.450 423 G N 3.142 112.084 108.800 0.236 0.000 2.333 423 G HA2 0.392 4.351 3.960 -0.003 0.000 0.290 423 G HA3 0.392 4.351 3.960 -0.003 0.000 0.290 423 G C 0.470 175.493 174.900 0.206 0.000 1.150 423 G CA -0.312 44.914 45.100 0.211 0.000 0.895 423 G HN 0.634 nan 8.290 nan 0.000 0.444 424 L N 2.129 123.474 121.223 0.202 0.000 2.093 424 L HA 0.002 4.341 4.340 -0.003 0.000 0.208 424 L C 2.659 179.603 176.870 0.123 0.000 1.085 424 L CA 1.494 56.428 54.840 0.157 0.000 0.755 424 L CB -0.326 41.820 42.059 0.144 0.000 0.904 424 L HN 0.561 nan 8.230 nan 0.000 0.435 425 E N -0.776 119.501 120.200 0.129 0.000 2.106 425 E HA -0.143 4.206 4.350 -0.003 0.000 0.192 425 E C 2.322 178.972 176.600 0.083 0.000 0.984 425 E CA 0.848 57.316 56.400 0.114 0.000 0.806 425 E CB -0.132 29.633 29.700 0.109 0.000 0.750 425 E HN 0.317 nan 8.360 nan 0.000 0.458 426 R N 0.150 120.679 120.500 0.049 0.000 2.081 426 R HA -0.057 4.282 4.340 -0.003 0.000 0.235 426 R C 2.366 178.664 176.300 -0.003 0.000 1.131 426 R CA 0.998 57.105 56.100 0.011 0.000 0.960 426 R CB -0.446 29.844 30.300 -0.016 0.000 0.856 426 R HN 0.201 nan 8.270 nan 0.000 0.436 427 L N 0.655 121.891 121.223 0.021 0.000 2.042 427 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 427 L C 2.442 179.253 176.870 -0.099 0.000 1.076 427 L CA 1.287 56.098 54.840 -0.048 0.000 0.749 427 L CB -0.448 41.591 42.059 -0.034 0.000 0.893 427 L HN 0.212 nan 8.230 nan 0.000 0.432 428 L N -0.253 120.965 121.223 -0.009 0.000 2.056 428 L HA -0.236 4.102 4.340 -0.003 0.000 0.207 428 L C 2.732 179.585 176.870 -0.028 0.000 1.078 428 L CA 1.282 56.150 54.840 0.046 0.000 0.749 428 L CB -0.464 41.716 42.059 0.202 0.000 0.901 428 L HN 0.268 nan 8.230 nan 0.000 0.433 429 K N 0.041 120.469 120.400 0.047 0.000 2.044 429 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 429 K C 1.949 178.455 176.600 -0.158 0.000 1.049 429 K CA 1.768 58.081 56.287 0.044 0.000 0.927 429 K CB -0.020 32.531 32.500 0.086 0.000 0.713 429 K HN 0.089 nan 8.250 nan 0.000 0.443 430 V N 1.352 121.135 119.914 -0.218 0.000 2.323 430 V HA -0.198 3.921 4.120 -0.003 0.000 0.244 430 V C 2.427 178.289 176.094 -0.386 0.000 1.041 430 V CA 1.940 64.021 62.300 -0.365 0.000 1.025 430 V CB -0.442 31.032 31.823 -0.582 0.000 0.656 430 V HN 0.412 nan 8.190 nan 0.000 0.451 431 K N -0.685 119.467 120.400 -0.415 0.000 2.057 431 K HA -0.196 4.123 4.320 -0.003 0.000 0.207 431 K C 1.942 178.128 176.600 -0.689 0.000 1.049 431 K CA 1.598 57.558 56.287 -0.545 0.000 0.931 431 K CB -0.121 31.997 32.500 -0.636 0.000 0.714 431 K HN 0.551 nan 8.250 nan 0.000 0.440 432 H N -0.424 118.307 119.070 -0.565 0.000 2.551 432 H HA 0.016 4.570 4.556 -0.002 0.000 0.271 432 H C -0.118 174.836 175.328 -0.624 0.000 0.984 432 H CA 0.617 56.232 56.048 -0.723 0.000 1.164 432 H CB 0.417 29.420 29.762 -1.264 0.000 1.437 432 H HN 0.351 nan 8.280 nan 0.000 0.550 433 D N 0.214 120.401 120.400 -0.356 0.000 2.772 433 D HA -0.205 4.433 4.640 -0.003 0.000 0.233 433 D C -0.856 175.436 176.300 -0.013 0.000 1.143 433 D CA 0.173 54.086 54.000 -0.147 0.000 0.700 433 D CB -1.806 38.949 40.800 -0.076 0.000 1.076 433 D HN 0.042 nan 8.370 nan 0.000 0.430 434 F N 0.382 120.344 119.950 0.020 0.000 2.484 434 F HA 0.232 4.758 4.527 -0.002 0.000 0.360 434 F C 2.078 177.867 175.800 -0.018 0.000 1.101 434 F CA -0.336 57.660 58.000 -0.007 0.000 1.251 434 F CB 0.630 39.612 39.000 -0.030 0.000 1.132 434 F HN -0.125 nan 8.300 nan 0.000 0.570 435 K N 1.081 121.585 120.400 0.173 0.000 2.228 435 K HA -0.077 4.241 4.320 -0.003 0.000 0.202 435 K C 0.211 176.846 176.600 0.057 0.000 1.051 435 K CA 0.744 57.084 56.287 0.088 0.000 0.960 435 K CB -0.008 32.530 32.500 0.063 0.000 0.743 435 K HN 0.552 nan 8.250 nan 0.000 0.458 436 N N 0.121 118.836 118.700 0.026 0.000 2.295 436 N HA 0.170 4.909 4.740 -0.003 0.000 0.293 436 N C 0.167 175.655 175.510 -0.037 0.000 1.040 436 N CA -0.269 52.772 53.050 -0.015 0.000 0.840 436 N CB 1.464 39.918 38.487 -0.055 0.000 1.468 436 N HN -0.116 nan 8.380 nan 0.000 0.478 437 I N 2.721 123.289 120.570 -0.003 0.000 2.530 437 I HA -0.208 3.960 4.170 -0.003 0.000 0.257 437 I C 1.484 177.572 176.117 -0.048 0.000 1.179 437 I CA 1.226 62.531 61.300 0.008 0.000 1.440 437 I CB 0.092 38.097 38.000 0.010 0.000 1.087 437 I HN 0.641 nan 8.210 nan 0.000 0.440 438 K N 0.325 120.672 120.400 -0.089 0.000 2.218 438 K HA -0.183 4.136 4.320 -0.003 0.000 0.205 438 K C 1.989 178.410 176.600 -0.297 0.000 1.046 438 K CA 1.086 57.308 56.287 -0.108 0.000 0.933 438 K CB -0.143 32.331 32.500 -0.043 0.000 0.728 438 K HN 0.388 nan 8.250 nan 0.000 0.454 439 R N -0.150 119.992 120.500 -0.597 0.000 2.237 439 R HA -0.036 4.302 4.340 -0.003 0.000 0.219 439 R C 1.740 177.668 176.300 -0.620 0.000 1.080 439 R CA 1.045 56.560 56.100 -0.975 0.000 0.995 439 R CB 0.007 29.383 30.300 -1.541 0.000 0.875 439 R HN 0.143 nan 8.270 nan 0.000 0.462 440 A N 0.445 123.137 122.820 -0.213 0.000 2.348 440 A HA 0.398 4.717 4.320 -0.003 0.000 0.224 440 A C 0.791 178.407 177.584 0.053 0.000 1.227 440 A CA -0.012 52.070 52.037 0.075 0.000 0.885 440 A CB 0.329 19.479 19.000 0.250 0.000 0.933 440 A HN 0.223 nan 8.150 nan 0.000 0.506 441 A N 0.174 123.001 122.820 0.011 0.000 2.286 441 A HA 0.590 4.908 4.320 -0.003 0.000 0.286 441 A C 0.271 177.879 177.584 0.041 0.000 1.097 441 A CA -0.705 51.359 52.037 0.045 0.000 0.821 441 A CB 0.159 19.191 19.000 0.054 0.000 1.076 441 A HN 0.459 nan 8.150 nan 0.000 0.490 442 R N 0.694 121.222 120.500 0.047 0.000 2.486 442 R HA 0.267 4.606 4.340 -0.003 0.000 0.303 442 R C -0.136 176.199 176.300 0.057 0.000 0.958 442 R CA 0.744 56.872 56.100 0.047 0.000 1.077 442 R CB 0.074 30.401 30.300 0.045 0.000 0.921 442 R HN 0.624 nan 8.270 nan 0.000 0.406 443 S N 1.080 116.817 115.700 0.061 0.000 2.552 443 S HA 0.140 4.608 4.470 -0.003 0.000 0.272 443 S C -0.187 174.449 174.600 0.059 0.000 1.150 443 S CA -0.821 57.421 58.200 0.071 0.000 0.849 443 S CB 1.540 64.804 63.200 0.108 0.000 1.113 443 S HN 0.690 nan 8.310 nan 0.000 0.458 444 E N 1.139 121.360 120.200 0.035 0.000 2.472 444 E HA 0.165 4.513 4.350 -0.003 0.000 0.196 444 E C 0.779 177.355 176.600 -0.040 0.000 1.033 444 E CA 0.096 56.500 56.400 0.008 0.000 0.886 444 E CB 0.371 30.069 29.700 -0.002 0.000 0.944 444 E HN 0.422 nan 8.360 nan 0.000 0.492 445 S N -0.228 115.434 115.700 -0.062 0.000 2.492 445 S HA 0.129 4.598 4.470 -0.003 0.000 0.218 445 S C -0.367 173.912 174.600 -0.536 0.000 1.016 445 S CA 0.223 58.270 58.200 -0.254 0.000 0.916 445 S CB 0.321 63.386 63.200 -0.224 0.000 0.791 445 S HN 0.147 nan 8.310 nan 0.000 0.513 446 Y N -0.277 120.006 120.300 -0.030 0.000 2.492 446 Y HA 0.518 5.066 4.550 -0.002 0.000 0.346 446 Y C -1.072 174.813 175.900 -0.025 0.000 0.997 446 Y CA -1.392 56.672 58.100 -0.060 0.000 1.025 446 Y CB 1.273 39.644 38.460 -0.147 0.000 1.263 446 Y HN 0.075 nan 8.280 nan 0.000 0.454 447 Y N 3.664 123.968 120.300 0.006 0.000 2.332 447 Y HA 0.364 4.913 4.550 -0.003 0.000 0.326 447 Y C -0.164 175.641 175.900 -0.157 0.000 0.978 447 Y CA -1.300 56.758 58.100 -0.070 0.000 1.205 447 Y CB 0.739 39.148 38.460 -0.085 0.000 1.131 447 Y HN 0.772 nan 8.280 nan 0.000 0.462 448 N N 4.106 122.349 118.700 -0.762 0.000 2.721 448 N HA -0.206 4.533 4.740 -0.003 0.000 0.249 448 N C 0.931 176.212 175.510 -0.381 0.000 1.072 448 N CA 1.721 54.236 53.050 -0.891 0.000 0.710 448 N CB -1.270 36.453 38.487 -1.273 0.000 0.993 448 N HN 1.324 nan 8.380 nan 0.000 0.547 449 G N -1.696 106.931 108.800 -0.289 0.000 2.184 449 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.264 449 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.264 449 G C 0.133 174.984 174.900 -0.082 0.000 0.975 449 G CA 0.491 45.318 45.100 -0.455 0.000 0.642 449 G HN 0.533 nan 8.290 nan 0.000 0.536 450 I N 1.523 122.130 120.570 0.061 0.000 2.336 450 I HA 0.417 4.586 4.170 -0.003 0.000 0.292 450 I C 1.034 177.249 176.117 0.163 0.000 0.991 450 I CA -0.566 60.812 61.300 0.129 0.000 1.227 450 I CB 1.790 39.842 38.000 0.087 0.000 1.366 450 I HN 0.121 nan 8.210 nan 0.000 0.466 451 S N 3.268 119.035 115.700 0.112 0.000 2.546 451 S HA -0.014 4.454 4.470 -0.003 0.000 0.290 451 S C 1.318 175.834 174.600 -0.139 0.000 1.290 451 S CA -0.027 58.066 58.200 -0.177 0.000 1.069 451 S CB 0.358 63.479 63.200 -0.132 0.000 0.846 451 S HN 0.810 nan 8.310 nan 0.000 0.495 452 T N 1.695 116.123 114.554 -0.210 0.000 3.107 452 T HA 0.166 4.514 4.350 -0.003 0.000 0.249 452 T C 0.201 174.821 174.700 -0.132 0.000 1.096 452 T CA -0.017 62.003 62.100 -0.134 0.000 1.012 452 T CB -0.667 68.134 68.868 -0.112 0.000 0.977 452 T HN 0.643 nan 8.240 nan 0.000 0.527 453 N N 1.632 120.239 118.700 -0.155 0.000 3.083 453 N HA 0.499 5.237 4.740 -0.003 0.000 0.260 453 N C -0.754 174.710 175.510 -0.076 0.000 1.163 453 N CA -0.321 52.662 53.050 -0.111 0.000 1.060 453 N CB 0.519 38.934 38.487 -0.121 0.000 1.345 453 N HN 0.347 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.183 121.223 -0.066 0.000 2.949 454 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 454 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 454 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502