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 1g1u_1_B DATA FIRST_RESID 231 DATA SEQUENCE PVERILEAEL AVEPKTETYV EANMGLNPSS PNDPVTNICQ AADKQLFTLV DATA SEQUENCE EWAKRIPHFS ELPLDDQVIL LRAGWNELLI ASFSHRSIAV KDGILLATGL DATA SEQUENCE HVHRNSAHSA GVGAIFDRVL TELVSKMRDM QMDKTELGCL RAIVLFNPDS DATA SEQUENCE KGLSNPAEVE ALREKVYASL EAYCKHKYPE QPGRFAKLLL RLPALRSIGL DATA SEQUENCE KCLEHLFFFK LIGDTPIDTF LMEMLEAPH 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 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P C 0.000 177.297 177.300 -0.005 0.000 1.155 231 P CA 0.000 63.105 63.100 0.008 0.000 0.800 231 P CB 0.000 31.710 31.700 0.018 0.000 0.726 232 V N 0.894 120.807 119.914 -0.002 0.000 2.250 232 V HA -0.282 3.841 4.120 0.005 0.000 0.250 232 V C 2.440 178.504 176.094 -0.050 0.000 1.060 232 V CA 3.008 65.284 62.300 -0.041 0.000 1.030 232 V CB -1.078 30.724 31.823 -0.034 0.000 0.643 232 V HN 0.536 nan 8.190 nan 0.000 0.445 233 E N -0.243 119.946 120.200 -0.020 0.000 2.204 233 E HA -0.172 4.181 4.350 0.005 0.000 0.195 233 E C 2.263 178.848 176.600 -0.024 0.000 0.990 233 E CA 0.903 57.295 56.400 -0.013 0.000 0.821 233 E CB -0.281 29.421 29.700 0.003 0.000 0.750 233 E HN 0.550 nan 8.360 nan 0.000 0.477 234 R N -0.269 120.209 120.500 -0.036 0.000 2.210 234 R HA 0.211 4.554 4.340 0.005 0.000 0.203 234 R C 1.887 178.146 176.300 -0.070 0.000 1.010 234 R CA 0.463 56.530 56.100 -0.055 0.000 1.008 234 R CB 0.083 30.341 30.300 -0.070 0.000 0.923 234 R HN 0.184 nan 8.270 nan 0.000 0.469 235 I N 0.497 121.033 120.570 -0.057 0.000 2.584 235 I HA -0.141 4.032 4.170 0.005 0.000 0.255 235 I C 2.021 178.139 176.117 0.002 0.000 1.145 235 I CA 0.551 61.822 61.300 -0.049 0.000 1.462 235 I CB -0.028 37.958 38.000 -0.023 0.000 1.102 235 I HN 0.186 nan 8.210 nan 0.000 0.433 236 L N 1.022 122.233 121.223 -0.020 0.000 2.240 236 L HA -0.088 4.255 4.340 0.005 0.000 0.211 236 L C 1.999 178.877 176.870 0.014 0.000 1.106 236 L CA 1.926 56.760 54.840 -0.010 0.000 0.793 236 L CB -0.520 41.518 42.059 -0.036 0.000 0.927 236 L HN 0.285 nan 8.230 nan 0.000 0.446 237 E N 0.005 120.206 120.200 0.001 0.000 2.208 237 E HA -0.072 4.281 4.350 0.005 0.000 0.193 237 E C 2.228 178.836 176.600 0.014 0.000 0.988 237 E CA 0.937 57.340 56.400 0.004 0.000 0.828 237 E CB 0.065 29.756 29.700 -0.014 0.000 0.763 237 E HN 0.623 nan 8.360 nan 0.000 0.478 238 A N 1.408 124.233 122.820 0.008 0.000 1.873 238 A HA -0.180 4.143 4.320 0.005 0.000 0.215 238 A C 1.993 179.724 177.584 0.245 0.000 1.186 238 A CA 1.041 53.091 52.037 0.022 0.000 0.616 238 A CB -0.198 18.684 19.000 -0.197 0.000 0.823 238 A HN 0.046 nan 8.150 nan 0.000 0.442 239 E N 0.280 120.632 120.200 0.254 0.000 2.038 239 E HA -0.169 4.184 4.350 0.005 0.000 0.195 239 E C 2.117 178.768 176.600 0.084 0.000 1.000 239 E CA 1.269 57.776 56.400 0.177 0.000 0.803 239 E CB -0.498 29.246 29.700 0.073 0.000 0.750 239 E HN 0.669 nan 8.360 nan 0.000 0.448 240 L N 0.425 121.685 121.223 0.062 0.000 2.056 240 L HA -0.150 4.193 4.340 0.005 0.000 0.207 240 L C 2.617 179.511 176.870 0.041 0.000 1.078 240 L CA 0.961 55.826 54.840 0.042 0.000 0.749 240 L CB -0.740 41.339 42.059 0.034 0.000 0.901 240 L HN 0.048 nan 8.230 nan 0.000 0.433 241 A N 0.536 123.384 122.820 0.046 0.000 1.852 241 A HA -0.153 4.170 4.320 0.005 0.000 0.217 241 A C 1.450 179.055 177.584 0.035 0.000 1.215 241 A CA 2.210 54.267 52.037 0.034 0.000 0.641 241 A CB -1.287 17.727 19.000 0.023 0.000 0.838 241 A HN 0.232 nan 8.150 nan 0.000 0.450 242 V N -1.379 118.565 119.914 0.051 0.000 2.218 242 V HA 0.644 4.767 4.120 0.005 0.000 0.261 242 V C 0.040 176.147 176.094 0.022 0.000 1.142 242 V CA 0.863 63.184 62.300 0.034 0.000 0.965 242 V CB -0.965 30.875 31.823 0.028 0.000 1.190 242 V HN 1.261 nan 8.190 nan 0.000 0.478 243 E N 2.398 122.610 120.200 0.019 0.000 2.387 243 E HA 0.591 4.944 4.350 0.005 0.000 0.220 243 E C -1.697 174.915 176.600 0.019 0.000 1.177 243 E CA 0.802 57.208 56.400 0.010 0.000 0.494 243 E CB -0.751 28.940 29.700 -0.015 0.000 0.958 243 E HN 2.160 nan 8.360 nan 0.000 0.421 244 P HA 1.007 nan 4.420 nan 0.000 0.479 244 P C -0.414 176.901 177.300 0.025 0.000 0.424 244 P CA 2.380 65.495 63.100 0.025 0.000 0.975 244 P CB -0.627 31.089 31.700 0.026 0.000 1.071 245 K N -2.417 117.998 120.400 0.024 0.000 6.568 245 K HA 0.398 4.722 4.320 0.005 0.000 0.743 245 K C 1.087 177.701 176.600 0.022 0.000 1.943 245 K CA 1.868 58.169 56.287 0.023 0.000 1.677 245 K CB -2.927 29.588 32.500 0.024 0.000 1.940 245 K HN 2.378 nan 8.250 nan 0.000 0.318 246 T N -0.125 114.442 114.554 0.021 0.000 2.932 246 T HA 0.093 4.446 4.350 0.005 0.000 0.269 246 T C 2.098 176.810 174.700 0.020 0.000 1.131 246 T CA 3.510 65.622 62.100 0.020 0.000 1.107 246 T CB -0.479 68.400 68.868 0.019 0.000 0.824 246 T HN 1.955 nan 8.240 nan 0.000 0.552 247 E N -0.216 119.996 120.200 0.020 0.000 2.251 247 E HA 0.323 4.676 4.350 0.005 0.000 0.194 247 E C 2.365 178.978 176.600 0.022 0.000 0.964 247 E CA 1.277 57.689 56.400 0.020 0.000 0.868 247 E CB -1.480 28.232 29.700 0.019 0.000 0.828 247 E HN 0.732 nan 8.360 nan 0.000 0.481 248 T N -1.012 113.555 114.554 0.023 0.000 2.821 248 T HA 0.036 4.389 4.350 0.005 0.000 0.267 248 T C 2.107 176.822 174.700 0.025 0.000 1.046 248 T CA 2.393 64.508 62.100 0.025 0.000 1.139 248 T CB -0.930 67.955 68.868 0.028 0.000 0.871 248 T HN 0.890 nan 8.240 nan 0.000 0.454 249 Y N -0.002 120.312 120.300 0.024 0.000 2.665 249 Y HA 0.541 5.094 4.550 0.005 0.000 0.320 249 Y C 1.513 177.426 175.900 0.023 0.000 1.204 249 Y CA 0.384 58.498 58.100 0.023 0.000 1.315 249 Y CB -1.279 37.194 38.460 0.021 0.000 1.033 249 Y HN 0.719 nan 8.280 nan 0.000 0.509 250 V N -0.968 118.960 119.914 0.023 0.000 2.562 250 V HA 0.691 4.814 4.120 0.005 0.000 0.274 250 V C 0.266 176.373 176.094 0.021 0.000 1.075 250 V CA -0.014 62.299 62.300 0.022 0.000 1.204 250 V CB -0.771 31.064 31.823 0.021 0.000 1.478 250 V HN 1.439 nan 8.190 nan 0.000 0.622 251 E N 0.727 120.940 120.200 0.022 0.000 2.912 251 E HA 0.234 4.587 4.350 0.005 0.000 0.194 251 E C 0.646 177.258 176.600 0.021 0.000 1.990 251 E CA 1.188 57.601 56.400 0.021 0.000 0.758 251 E CB -1.694 28.016 29.700 0.018 0.000 1.013 251 E HN 2.692 nan 8.360 nan 0.000 0.334 252 A N 2.017 124.851 122.820 0.024 0.000 2.339 252 A HA 0.669 4.993 4.320 0.005 0.000 0.272 252 A C 2.237 179.835 177.584 0.023 0.000 1.182 252 A CA 1.633 53.685 52.037 0.025 0.000 0.819 252 A CB -0.756 18.262 19.000 0.030 0.000 1.115 252 A HN 2.671 nan 8.150 nan 0.000 0.512 253 N N -3.510 115.205 118.700 0.024 0.000 2.654 253 N HA 0.110 4.854 4.740 0.005 0.000 0.248 253 N C 1.554 177.074 175.510 0.016 0.000 1.116 253 N CA 3.428 56.490 53.050 0.021 0.000 0.730 253 N CB -2.389 36.111 38.487 0.022 0.000 1.040 253 N HN 2.685 nan 8.380 nan 0.000 0.548 254 M N -4.346 115.264 119.600 0.016 0.000 2.887 254 M HA -0.061 4.422 4.480 0.005 0.000 0.175 254 M C 2.721 179.029 176.300 0.013 0.000 0.655 254 M CA 2.975 58.284 55.300 0.014 0.000 0.669 254 M CB -2.528 30.079 32.600 0.012 0.000 2.420 254 M HN 2.594 nan 8.290 nan 0.000 0.273 255 G N -0.339 108.469 108.800 0.013 0.000 3.010 255 G HA2 -0.094 3.870 3.960 0.005 0.000 0.260 255 G HA3 -0.094 3.870 3.960 0.005 0.000 0.260 255 G C 2.481 177.388 174.900 0.011 0.000 1.068 255 G CA 4.117 49.224 45.100 0.012 0.000 0.731 255 G HN 2.617 nan 8.290 nan 0.000 0.663 256 L N -0.493 120.738 121.223 0.013 0.000 2.012 256 L HA 0.115 4.458 4.340 0.005 0.000 0.210 256 L C 2.780 179.656 176.870 0.011 0.000 1.073 256 L CA 3.554 58.402 54.840 0.013 0.000 0.748 256 L CB -1.939 40.129 42.059 0.015 0.000 0.891 256 L HN 0.956 nan 8.230 nan 0.000 0.431 257 N N -1.077 117.629 118.700 0.011 0.000 2.254 257 N HA 0.509 5.252 4.740 0.005 0.000 0.190 257 N C -0.752 174.763 175.510 0.009 0.000 1.107 257 N CA 0.687 53.743 53.050 0.010 0.000 0.869 257 N CB -0.439 38.054 38.487 0.010 0.000 0.983 257 N HN 0.813 nan 8.380 nan 0.000 0.487 258 P HA 0.797 nan 4.420 nan 0.000 0.296 258 P C 0.726 178.031 177.300 0.008 0.000 1.287 258 P CA 1.456 64.561 63.100 0.008 0.000 0.995 258 P CB 1.487 33.192 31.700 0.009 0.000 1.423 259 S N -1.073 114.631 115.700 0.007 0.000 1.637 259 S HA 0.071 4.544 4.470 0.005 0.000 0.232 259 S C 1.608 176.212 174.600 0.007 0.000 0.808 259 S CA 2.741 60.944 58.200 0.006 0.000 1.437 259 S CB -2.569 60.633 63.200 0.004 0.000 1.838 259 S HN 2.631 nan 8.310 nan 0.000 0.525 260 S N 0.687 116.392 115.700 0.008 0.000 3.394 260 S HA 0.471 4.944 4.470 0.005 0.000 0.490 260 S C 0.168 174.777 174.600 0.014 0.000 0.702 260 S CA 1.354 59.560 58.200 0.010 0.000 1.358 260 S CB -2.005 61.202 63.200 0.011 0.000 1.128 260 S HN 2.536 nan 8.310 nan 0.000 0.775 261 P HA 0.510 nan 4.420 nan 0.000 0.257 261 P C 0.823 178.145 177.300 0.037 0.000 1.153 261 P CA 1.724 64.835 63.100 0.018 0.000 0.762 261 P CB -0.452 31.257 31.700 0.014 0.000 0.743 262 N N 0.523 119.251 118.700 0.046 0.000 2.919 262 N HA 0.377 5.120 4.740 0.005 0.000 0.263 262 N C 0.935 176.510 175.510 0.109 0.000 0.913 262 N CA 1.006 54.104 53.050 0.081 0.000 1.085 262 N CB -0.107 38.416 38.487 0.060 0.000 1.553 262 N HN 0.854 nan 8.380 nan 0.000 0.932 263 D N 1.656 122.076 120.400 0.033 0.000 2.264 263 D HA 0.570 5.213 4.640 0.005 0.000 0.250 263 D C -1.756 174.471 176.300 -0.123 0.000 1.113 263 D CA -1.039 52.932 54.000 -0.049 0.000 0.871 263 D CB 0.420 41.193 40.800 -0.046 0.000 1.167 263 D HN 0.386 nan 8.370 nan 0.000 0.447 264 P HA -0.157 nan 4.420 nan 0.000 0.211 264 P C 1.900 179.118 177.300 -0.137 0.000 0.969 264 P CA 0.752 63.686 63.100 -0.278 0.000 0.938 264 P CB 0.059 31.421 31.700 -0.563 0.000 0.603 265 V N -0.925 118.922 119.914 -0.113 0.000 2.324 265 V HA -0.279 3.844 4.120 0.005 0.000 0.250 265 V C 2.417 178.503 176.094 -0.013 0.000 1.060 265 V CA 2.728 65.020 62.300 -0.013 0.000 1.042 265 V CB -1.994 29.829 31.823 0.000 0.000 0.650 265 V HN 0.324 nan 8.190 nan 0.000 0.450 266 T N 0.106 114.634 114.554 -0.043 0.000 2.708 266 T HA -0.226 4.127 4.350 0.005 0.000 0.266 266 T C 1.853 176.536 174.700 -0.027 0.000 1.037 266 T CA 2.043 64.125 62.100 -0.031 0.000 1.146 266 T CB -0.485 68.360 68.868 -0.038 0.000 0.865 266 T HN 0.629 nan 8.240 nan 0.000 0.435 267 N N 1.084 119.762 118.700 -0.037 0.000 2.043 267 N HA -0.101 4.642 4.740 0.005 0.000 0.193 267 N C 1.849 177.341 175.510 -0.030 0.000 1.037 267 N CA 1.199 54.230 53.050 -0.032 0.000 0.851 267 N CB -0.369 38.097 38.487 -0.036 0.000 1.027 267 N HN 0.303 nan 8.380 nan 0.000 0.422 268 I N 0.188 120.735 120.570 -0.038 0.000 2.394 268 I HA -0.180 3.993 4.170 0.005 0.000 0.251 268 I C 1.272 177.389 176.117 0.000 0.000 1.136 268 I CA 1.164 62.437 61.300 -0.045 0.000 1.425 268 I CB -1.157 36.771 38.000 -0.120 0.000 1.079 268 I HN 0.326 nan 8.210 nan 0.000 0.425 269 C N 1.060 120.371 119.300 0.018 0.000 2.435 269 C HA -0.127 4.337 4.460 0.005 0.000 0.279 269 C C 2.724 177.712 174.990 -0.003 0.000 1.321 269 C CA 0.774 59.804 59.018 0.021 0.000 1.752 269 C CB -1.068 26.680 27.740 0.014 0.000 1.959 269 C HN 0.573 nan 8.230 nan 0.000 0.500 270 Q N 0.492 120.286 119.800 -0.010 0.000 2.172 270 Q HA -0.078 4.265 4.340 0.005 0.000 0.200 270 Q C 2.498 178.494 176.000 -0.006 0.000 0.964 270 Q CA 1.546 57.340 55.803 -0.015 0.000 0.855 270 Q CB -0.253 28.475 28.738 -0.017 0.000 0.918 270 Q HN 0.749 nan 8.270 nan 0.000 0.444 271 A N 1.216 124.035 122.820 -0.002 0.000 1.873 271 A HA -0.105 4.218 4.320 0.005 0.000 0.215 271 A C 2.319 179.915 177.584 0.019 0.000 1.186 271 A CA 1.531 53.573 52.037 0.009 0.000 0.616 271 A CB -0.836 18.165 19.000 0.001 0.000 0.823 271 A HN 0.384 nan 8.150 nan 0.000 0.442 272 A N -0.144 122.684 122.820 0.014 0.000 1.908 272 A HA -0.245 4.079 4.320 0.005 0.000 0.218 272 A C 1.933 179.507 177.584 -0.016 0.000 1.181 272 A CA 2.177 54.216 52.037 0.003 0.000 0.627 272 A CB -0.665 18.334 19.000 -0.001 0.000 0.818 272 A HN 0.519 nan 8.150 nan 0.000 0.445 273 D N -0.408 119.983 120.400 -0.015 0.000 2.097 273 D HA -0.182 4.461 4.640 0.005 0.000 0.195 273 D C 1.932 178.256 176.300 0.040 0.000 0.989 273 D CA 1.643 55.635 54.000 -0.014 0.000 0.827 273 D CB -0.209 40.570 40.800 -0.035 0.000 0.966 273 D HN 0.518 nan 8.370 nan 0.000 0.456 274 K N -0.342 120.085 120.400 0.045 0.000 2.026 274 K HA -0.152 4.172 4.320 0.005 0.000 0.208 274 K C 2.246 178.920 176.600 0.125 0.000 1.048 274 K CA 1.095 57.439 56.287 0.095 0.000 0.929 274 K CB 0.083 32.620 32.500 0.062 0.000 0.713 274 K HN 0.043 nan 8.250 nan 0.000 0.439 275 Q N 0.565 120.411 119.800 0.077 0.000 2.084 275 Q HA -0.129 4.215 4.340 0.005 0.000 0.202 275 Q C 2.256 178.291 176.000 0.058 0.000 0.978 275 Q CA 1.323 57.167 55.803 0.068 0.000 0.844 275 Q CB -0.181 28.596 28.738 0.065 0.000 0.898 275 Q HN 0.381 nan 8.270 nan 0.000 0.426 276 L N -0.567 120.679 121.223 0.038 0.000 2.046 276 L HA -0.179 4.164 4.340 0.005 0.000 0.208 276 L C 2.328 179.256 176.870 0.098 0.000 1.077 276 L CA 0.980 55.831 54.840 0.019 0.000 0.747 276 L CB -0.575 41.447 42.059 -0.062 0.000 0.896 276 L HN 0.112 nan 8.230 nan 0.000 0.432 277 F N 1.128 121.068 119.950 -0.017 0.000 2.126 277 F HA -0.260 4.270 4.527 0.005 0.000 0.299 277 F C 2.524 178.339 175.800 0.025 0.000 1.096 277 F CA 2.019 60.021 58.000 0.003 0.000 1.255 277 F CB -0.693 38.308 39.000 0.001 0.000 0.997 277 F HN -0.022 nan 8.300 nan 0.000 0.479 278 T N 0.999 115.541 114.554 -0.020 0.000 2.759 278 T HA -0.217 4.137 4.350 0.005 0.000 0.269 278 T C 1.920 176.576 174.700 -0.074 0.000 1.042 278 T CA 1.480 63.525 62.100 -0.092 0.000 1.140 278 T CB -0.595 68.270 68.868 -0.005 0.000 0.864 278 T HN 0.204 nan 8.240 nan 0.000 0.455 279 L N 1.064 122.270 121.223 -0.029 0.000 2.056 279 L HA -0.011 4.332 4.340 0.005 0.000 0.207 279 L C 2.418 179.330 176.870 0.069 0.000 1.078 279 L CA 1.422 56.276 54.840 0.023 0.000 0.749 279 L CB -0.604 41.469 42.059 0.025 0.000 0.901 279 L HN 0.085 nan 8.230 nan 0.000 0.433 280 V N -0.454 119.434 119.914 -0.044 0.000 2.307 280 V HA -0.248 3.876 4.120 0.005 0.000 0.245 280 V C 2.415 178.394 176.094 -0.192 0.000 1.045 280 V CA 1.845 64.091 62.300 -0.091 0.000 1.024 280 V CB -0.662 31.142 31.823 -0.031 0.000 0.651 280 V HN 0.474 nan 8.190 nan 0.000 0.449 281 E N -1.008 118.985 120.200 -0.344 0.000 2.160 281 E HA -0.296 4.058 4.350 0.005 0.000 0.195 281 E C 1.923 178.433 176.600 -0.151 0.000 0.991 281 E CA 1.784 57.995 56.400 -0.315 0.000 0.810 281 E CB -0.221 29.229 29.700 -0.418 0.000 0.742 281 E HN 0.826 nan 8.360 nan 0.000 0.466 282 W N 1.344 122.487 121.300 -0.261 0.000 2.409 282 W HA -0.028 4.635 4.660 0.006 0.000 0.299 282 W C 2.344 178.691 176.519 -0.287 0.000 1.203 282 W CA 1.571 58.781 57.345 -0.225 0.000 1.298 282 W CB -0.266 29.076 29.460 -0.196 0.000 1.127 282 W HN -0.023 nan 8.180 nan 0.000 0.528 283 A N 0.984 123.521 122.820 -0.471 0.000 1.902 283 A HA -0.214 4.110 4.320 0.005 0.000 0.217 283 A C 1.935 178.963 177.584 -0.926 0.000 1.181 283 A CA 1.947 53.338 52.037 -1.078 0.000 0.623 283 A CB -0.751 17.611 19.000 -1.063 0.000 0.818 283 A HN 0.388 nan 8.150 nan 0.000 0.443 284 K N -0.688 119.439 120.400 -0.455 0.000 2.280 284 K HA -0.078 4.245 4.320 0.005 0.000 0.202 284 K C 1.847 178.348 176.600 -0.166 0.000 1.047 284 K CA 1.089 57.297 56.287 -0.133 0.000 0.942 284 K CB -0.110 32.360 32.500 -0.050 0.000 0.739 284 K HN 0.406 nan 8.250 nan 0.000 0.457 285 R N 0.331 120.641 120.500 -0.316 0.000 2.297 285 R HA 0.113 4.456 4.340 0.005 0.000 0.197 285 R C 0.251 176.358 176.300 -0.322 0.000 0.943 285 R CA 0.028 55.965 56.100 -0.272 0.000 1.038 285 R CB 0.263 30.407 30.300 -0.260 0.000 0.957 285 R HN 0.021 nan 8.270 nan 0.000 0.484 286 I N 3.108 123.409 120.570 -0.448 0.000 2.471 286 I HA 0.123 4.297 4.170 0.005 0.000 0.286 286 I C -2.101 173.959 176.117 -0.096 0.000 1.079 286 I CA -3.204 57.882 61.300 -0.357 0.000 1.398 286 I CB 0.419 38.084 38.000 -0.559 0.000 1.403 286 I HN -0.289 nan 8.210 nan 0.000 0.530 287 P HA -0.004 nan 4.420 nan 0.000 0.261 287 P C -0.047 177.179 177.300 -0.123 0.000 1.173 287 P CA 0.751 63.704 63.100 -0.246 0.000 0.760 287 P CB 0.104 31.610 31.700 -0.322 0.000 0.783 288 H N -0.620 118.505 119.070 0.093 0.000 4.158 288 H HA -0.270 4.289 4.556 0.005 0.000 0.150 288 H C 0.960 176.379 175.328 0.152 0.000 0.823 288 H CA 1.008 57.099 56.048 0.071 0.000 1.252 288 H CB -2.356 27.393 29.762 -0.022 0.000 0.889 288 H HN 0.422 nan 8.280 nan 0.000 0.437 289 F N 1.841 121.929 119.950 0.230 0.000 2.126 289 F HA -0.187 4.343 4.527 0.005 0.000 0.299 289 F C 2.181 178.042 175.800 0.102 0.000 1.096 289 F CA 1.992 60.124 58.000 0.220 0.000 1.255 289 F CB -0.124 38.890 39.000 0.024 0.000 0.997 289 F HN 0.120 nan 8.300 nan 0.000 0.479 290 S N -0.175 115.597 115.700 0.120 0.000 2.481 290 S HA -0.115 4.358 4.470 0.005 0.000 0.231 290 S C 1.531 176.107 174.600 -0.040 0.000 0.996 290 S CA 0.954 59.164 58.200 0.018 0.000 0.942 290 S CB -0.406 62.842 63.200 0.079 0.000 0.768 290 S HN 0.538 nan 8.310 nan 0.000 0.520 291 E N 0.554 120.746 120.200 -0.012 0.000 2.481 291 E HA 0.107 4.460 4.350 0.005 0.000 0.195 291 E C -0.014 176.552 176.600 -0.057 0.000 1.047 291 E CA 0.074 56.467 56.400 -0.011 0.000 0.867 291 E CB 0.022 29.748 29.700 0.043 0.000 0.858 291 E HN 0.439 nan 8.360 nan 0.000 0.513 292 L N 1.856 123.007 121.223 -0.121 0.000 2.453 292 L HA 0.207 4.550 4.340 0.005 0.000 0.261 292 L C -2.111 174.678 176.870 -0.134 0.000 1.179 292 L CA -2.171 52.583 54.840 -0.144 0.000 0.813 292 L CB 0.077 42.001 42.059 -0.225 0.000 1.110 292 L HN -0.258 nan 8.230 nan 0.000 0.466 293 P HA -0.052 nan 4.420 nan 0.000 0.267 293 P C 0.422 177.674 177.300 -0.080 0.000 1.200 293 P CA -0.237 62.822 63.100 -0.067 0.000 0.772 293 P CB 0.555 32.227 31.700 -0.046 0.000 0.855 294 L N 2.563 123.754 121.223 -0.052 0.000 2.042 294 L HA -0.199 4.144 4.340 0.005 0.000 0.210 294 L C 1.640 178.497 176.870 -0.021 0.000 1.076 294 L CA 2.005 56.822 54.840 -0.037 0.000 0.749 294 L CB -0.917 41.136 42.059 -0.010 0.000 0.893 294 L HN 0.393 nan 8.230 nan 0.000 0.432 295 D N -0.783 119.609 120.400 -0.013 0.000 2.219 295 D HA -0.150 4.493 4.640 0.005 0.000 0.205 295 D C 1.620 177.924 176.300 0.006 0.000 0.970 295 D CA 0.952 54.954 54.000 0.004 0.000 0.851 295 D CB -0.032 40.771 40.800 0.005 0.000 0.943 295 D HN 0.381 nan 8.370 nan 0.000 0.488 296 D N 0.592 120.980 120.400 -0.020 0.000 2.162 296 D HA -0.065 4.578 4.640 0.005 0.000 0.203 296 D C 2.128 178.417 176.300 -0.017 0.000 0.967 296 D CA 0.540 54.531 54.000 -0.014 0.000 0.840 296 D CB -0.138 40.640 40.800 -0.037 0.000 0.972 296 D HN 0.310 nan 8.370 nan 0.000 0.482 297 Q N 0.336 120.075 119.800 -0.102 0.000 2.084 297 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 297 Q C 2.331 178.422 176.000 0.153 0.000 0.978 297 Q CA 0.897 56.628 55.803 -0.119 0.000 0.844 297 Q CB -0.020 28.568 28.738 -0.249 0.000 0.898 297 Q HN 0.150 nan 8.270 nan 0.000 0.426 298 V N 1.200 121.172 119.914 0.097 0.000 2.295 298 V HA -0.258 3.865 4.120 0.005 0.000 0.246 298 V C 2.238 178.407 176.094 0.124 0.000 1.049 298 V CA 1.292 63.661 62.300 0.114 0.000 1.024 298 V CB -0.474 31.393 31.823 0.072 0.000 0.648 298 V HN 0.352 nan 8.190 nan 0.000 0.447 299 I N -0.180 120.451 120.570 0.101 0.000 2.099 299 I HA -0.260 3.913 4.170 0.005 0.000 0.239 299 I C 2.442 178.644 176.117 0.142 0.000 1.066 299 I CA 1.918 63.281 61.300 0.105 0.000 1.324 299 I CB -1.207 36.841 38.000 0.079 0.000 1.037 299 I HN 0.269 nan 8.210 nan 0.000 0.401 300 L N -0.068 121.256 121.223 0.169 0.000 2.043 300 L HA -0.253 4.090 4.340 0.005 0.000 0.212 300 L C 2.685 179.686 176.870 0.219 0.000 1.075 300 L CA 1.325 56.291 54.840 0.211 0.000 0.752 300 L CB -0.652 41.589 42.059 0.303 0.000 0.891 300 L HN 0.248 nan 8.230 nan 0.000 0.432 301 L N -0.659 120.712 121.223 0.246 0.000 2.056 301 L HA -0.186 4.157 4.340 0.005 0.000 0.207 301 L C 2.837 179.877 176.870 0.284 0.000 1.078 301 L CA 1.276 56.257 54.840 0.235 0.000 0.749 301 L CB -0.420 41.767 42.059 0.213 0.000 0.901 301 L HN 0.214 nan 8.230 nan 0.000 0.433 302 R N -0.292 120.357 120.500 0.248 0.000 2.148 302 R HA -0.071 4.273 4.340 0.005 0.000 0.227 302 R C 2.328 178.826 176.300 0.331 0.000 1.103 302 R CA 1.078 57.369 56.100 0.318 0.000 0.983 302 R CB -0.345 30.069 30.300 0.190 0.000 0.874 302 R HN 0.335 nan 8.270 nan 0.000 0.451 303 A N 0.378 123.320 122.820 0.203 0.000 1.930 303 A HA 0.015 4.338 4.320 0.005 0.000 0.215 303 A C 2.020 179.631 177.584 0.046 0.000 1.176 303 A CA 1.498 53.605 52.037 0.118 0.000 0.632 303 A CB -0.235 18.826 19.000 0.102 0.000 0.819 303 A HN 0.423 nan 8.150 nan 0.000 0.445 304 G N -1.504 107.337 108.800 0.069 0.000 3.228 304 G HA2 0.129 4.092 3.960 0.005 0.000 0.245 304 G HA3 0.129 4.092 3.960 0.005 0.000 0.245 304 G C 1.170 176.026 174.900 -0.073 0.000 1.051 304 G CA 0.458 45.544 45.100 -0.025 0.000 0.809 304 G HN 0.699 nan 8.290 nan 0.000 0.531 305 W N 2.977 124.260 121.300 -0.028 0.000 2.318 305 W HA -0.259 4.404 4.660 0.006 0.000 0.313 305 W C 1.616 178.056 176.519 -0.132 0.000 1.221 305 W CA 1.342 58.639 57.345 -0.080 0.000 1.266 305 W CB -1.015 28.398 29.460 -0.078 0.000 1.150 305 W HN 0.309 nan 8.180 nan 0.000 0.496 306 N N 1.461 119.382 118.700 -1.300 0.000 2.120 306 N HA -0.257 4.486 4.740 0.005 0.000 0.188 306 N C 1.508 176.799 175.510 -0.365 0.000 1.024 306 N CA 2.102 54.494 53.050 -1.096 0.000 0.852 306 N CB -1.184 36.586 38.487 -1.195 0.000 1.003 306 N HN 0.428 nan 8.380 nan 0.000 0.424 307 E N 0.571 120.575 120.200 -0.326 0.000 2.072 307 E HA -0.001 4.352 4.350 0.005 0.000 0.191 307 E C 2.272 178.739 176.600 -0.221 0.000 0.985 307 E CA 0.694 56.959 56.400 -0.224 0.000 0.801 307 E CB -0.075 29.515 29.700 -0.183 0.000 0.750 307 E HN 0.326 nan 8.360 nan 0.000 0.452 308 L N 0.656 121.756 121.223 -0.206 0.000 2.042 308 L HA -0.228 4.115 4.340 0.005 0.000 0.210 308 L C 2.427 179.133 176.870 -0.273 0.000 1.076 308 L CA 0.945 55.633 54.840 -0.253 0.000 0.749 308 L CB -0.375 41.550 42.059 -0.223 0.000 0.893 308 L HN 0.198 nan 8.230 nan 0.000 0.432 309 L N -0.432 120.692 121.223 -0.165 0.000 2.005 309 L HA -0.243 4.100 4.340 0.005 0.000 0.207 309 L C 2.555 179.305 176.870 -0.199 0.000 1.072 309 L CA 1.442 56.250 54.840 -0.054 0.000 0.744 309 L CB -0.410 41.707 42.059 0.097 0.000 0.895 309 L HN 0.265 nan 8.230 nan 0.000 0.433 310 I N -0.100 120.287 120.570 -0.306 0.000 2.264 310 I HA -0.307 3.866 4.170 0.005 0.000 0.248 310 I C 2.573 178.102 176.117 -0.979 0.000 1.111 310 I CA 1.436 62.108 61.300 -1.046 0.000 1.382 310 I CB -0.021 37.646 38.000 -0.555 0.000 1.060 310 I HN 0.210 nan 8.210 nan 0.000 0.418 311 A N -0.320 122.190 122.820 -0.517 0.000 1.933 311 A HA -0.189 4.134 4.320 0.005 0.000 0.218 311 A C 2.419 179.809 177.584 -0.325 0.000 1.175 311 A CA 2.056 53.870 52.037 -0.372 0.000 0.628 311 A CB -0.883 17.948 19.000 -0.281 0.000 0.814 311 A HN 0.509 nan 8.150 nan 0.000 0.444 312 S N -0.487 115.015 115.700 -0.330 0.000 2.345 312 S HA -0.108 4.365 4.470 0.005 0.000 0.220 312 S C 1.612 176.180 174.600 -0.053 0.000 1.031 312 S CA 1.684 59.767 58.200 -0.196 0.000 0.996 312 S CB -0.513 62.572 63.200 -0.192 0.000 0.882 312 S HN 0.842 nan 8.310 nan 0.000 0.445 313 F N 1.367 121.311 119.950 -0.010 0.000 2.502 313 F HA 0.273 4.803 4.527 0.005 0.000 0.298 313 F C 1.960 177.741 175.800 -0.031 0.000 1.111 313 F CA 0.281 58.281 58.000 0.000 0.000 1.445 313 F CB -1.039 37.988 39.000 0.044 0.000 1.081 313 F HN -0.006 nan 8.300 nan 0.000 0.558 314 S N -0.156 115.478 115.700 -0.110 0.000 2.357 314 S HA -0.176 4.297 4.470 0.005 0.000 0.221 314 S C 2.027 176.622 174.600 -0.009 0.000 1.031 314 S CA 1.065 59.237 58.200 -0.046 0.000 0.982 314 S CB -0.807 62.261 63.200 -0.219 0.000 0.853 314 S HN 0.644 nan 8.310 nan 0.000 0.458 315 H N 1.740 120.750 119.070 -0.099 0.000 2.353 315 H HA 0.056 4.615 4.556 0.005 0.000 0.300 315 H C 2.385 177.691 175.328 -0.037 0.000 1.090 315 H CA 1.437 57.442 56.048 -0.070 0.000 1.327 315 H CB -0.109 29.603 29.762 -0.084 0.000 1.383 315 H HN 0.235 nan 8.280 nan 0.000 0.508 316 R N 0.264 120.793 120.500 0.049 0.000 2.152 316 R HA -0.059 4.284 4.340 0.005 0.000 0.232 316 R C 1.858 178.122 176.300 -0.059 0.000 1.117 316 R CA 1.297 57.404 56.100 0.011 0.000 0.981 316 R CB 0.079 30.422 30.300 0.071 0.000 0.870 316 R HN 0.155 nan 8.270 nan 0.000 0.451 317 S N 1.331 117.003 115.700 -0.046 0.000 2.603 317 S HA -0.011 4.463 4.470 0.005 0.000 0.220 317 S C 1.666 176.201 174.600 -0.107 0.000 0.967 317 S CA 0.386 58.538 58.200 -0.081 0.000 0.920 317 S CB -0.031 63.147 63.200 -0.036 0.000 0.773 317 S HN 0.455 nan 8.310 nan 0.000 0.529 318 I N 1.082 121.566 120.570 -0.143 0.000 2.567 318 I HA -0.051 4.122 4.170 0.005 0.000 0.257 318 I C 1.963 178.018 176.117 -0.103 0.000 1.184 318 I CA 1.320 62.539 61.300 -0.134 0.000 1.451 318 I CB -1.717 36.167 38.000 -0.193 0.000 1.089 318 I HN 0.164 nan 8.210 nan 0.000 0.441 319 A N 1.535 124.291 122.820 -0.107 0.000 2.070 319 A HA 0.111 4.434 4.320 0.005 0.000 0.220 319 A C 1.362 178.909 177.584 -0.061 0.000 1.159 319 A CA 1.368 53.359 52.037 -0.077 0.000 0.656 319 A CB -0.815 18.141 19.000 -0.073 0.000 0.800 319 A HN 0.542 nan 8.150 nan 0.000 0.453 320 V N -4.504 115.361 119.914 -0.081 0.000 2.960 320 V HA 0.651 4.774 4.120 0.005 0.000 0.315 320 V C -0.631 175.462 176.094 -0.002 0.000 1.087 320 V CA -1.206 61.068 62.300 -0.044 0.000 0.982 320 V CB 1.820 33.562 31.823 -0.135 0.000 1.039 320 V HN 0.113 nan 8.190 nan 0.000 0.437 321 K N 2.299 122.734 120.400 0.058 0.000 2.682 321 K HA 0.434 4.757 4.320 0.005 0.000 0.189 321 K C -0.711 175.965 176.600 0.128 0.000 1.062 321 K CA -0.269 56.059 56.287 0.069 0.000 0.997 321 K CB 0.525 33.054 32.500 0.049 0.000 1.405 321 K HN 0.937 nan 8.250 nan 0.000 0.588 322 D N -0.386 120.124 120.400 0.183 0.000 2.290 322 D HA 0.099 4.742 4.640 0.005 0.000 0.091 322 D C 0.604 177.102 176.300 0.331 0.000 1.422 322 D CA 0.404 54.555 54.000 0.252 0.000 1.340 322 D CB 0.164 41.154 40.800 0.316 0.000 2.473 322 D HN 0.302 nan 8.370 nan 0.000 0.196 323 G N 0.793 109.874 108.800 0.469 0.000 3.410 323 G HA2 0.605 4.568 3.960 0.005 0.000 0.189 323 G HA3 0.605 4.568 3.960 0.005 0.000 0.189 323 G C -0.056 174.996 174.900 0.254 0.000 1.404 323 G CA 0.063 45.493 45.100 0.551 0.000 0.898 323 G HN 0.493 nan 8.290 nan 0.000 0.650 324 I N -1.740 118.952 120.570 0.204 0.000 2.828 324 I HA 0.676 4.850 4.170 0.005 0.000 0.302 324 I C -1.270 174.778 176.117 -0.115 0.000 1.101 324 I CA -1.140 60.144 61.300 -0.026 0.000 1.031 324 I CB 2.374 40.326 38.000 -0.079 0.000 1.231 324 I HN 0.167 nan 8.210 nan 0.000 0.427 325 L N 4.810 125.951 121.223 -0.137 0.000 2.295 325 L HA 0.549 4.892 4.340 0.005 0.000 0.285 325 L C -0.177 176.675 176.870 -0.031 0.000 1.035 325 L CA -0.606 54.161 54.840 -0.122 0.000 0.806 325 L CB 1.600 43.576 42.059 -0.138 0.000 1.214 325 L HN 0.512 nan 8.230 nan 0.000 0.426 326 L N 1.623 122.833 121.223 -0.022 0.000 2.448 326 L HA 0.432 4.775 4.340 0.005 0.000 0.258 326 L C 1.616 178.510 176.870 0.041 0.000 1.104 326 L CA -0.355 54.493 54.840 0.012 0.000 0.800 326 L CB 0.846 42.903 42.059 -0.003 0.000 1.241 326 L HN 0.776 nan 8.230 nan 0.000 0.472 327 A N 0.085 122.942 122.820 0.063 0.000 1.917 327 A HA -0.199 4.124 4.320 0.005 0.000 0.219 327 A C 1.895 179.501 177.584 0.037 0.000 1.182 327 A CA 2.384 54.453 52.037 0.054 0.000 0.633 327 A CB -1.258 17.777 19.000 0.058 0.000 0.819 327 A HN 0.882 nan 8.150 nan 0.000 0.448 328 T N -3.220 111.354 114.554 0.033 0.000 3.400 328 T HA 0.359 4.712 4.350 0.005 0.000 0.254 328 T C 1.355 176.069 174.700 0.023 0.000 1.153 328 T CA 0.988 63.104 62.100 0.027 0.000 1.012 328 T CB -0.713 68.170 68.868 0.025 0.000 0.994 328 T HN 1.776 nan 8.240 nan 0.000 0.555 329 G N 0.837 109.649 108.800 0.020 0.000 2.175 329 G HA2 -0.241 3.722 3.960 0.005 0.000 0.265 329 G HA3 -0.241 3.722 3.960 0.005 0.000 0.265 329 G C 0.052 174.961 174.900 0.016 0.000 0.979 329 G CA 0.229 45.336 45.100 0.013 0.000 0.663 329 G HN 0.654 nan 8.290 nan 0.000 0.533 330 L N 1.365 122.601 121.223 0.021 0.000 2.367 330 L HA 0.443 4.786 4.340 0.005 0.000 0.275 330 L C 0.142 177.038 176.870 0.043 0.000 1.129 330 L CA -0.230 54.633 54.840 0.038 0.000 0.839 330 L CB 0.550 42.626 42.059 0.029 0.000 1.133 330 L HN 0.264 nan 8.230 nan 0.000 0.453 331 H N 4.819 123.852 119.070 -0.062 0.000 2.652 331 H HA 0.290 4.849 4.556 0.005 0.000 0.298 331 H C -1.031 174.154 175.328 -0.238 0.000 1.076 331 H CA -0.484 55.458 56.048 -0.176 0.000 1.360 331 H CB 0.974 30.585 29.762 -0.251 0.000 1.421 331 H HN 0.344 nan 8.280 nan 0.000 0.464 332 V N 7.689 127.692 119.914 0.149 0.000 2.320 332 V HA 0.090 4.213 4.120 0.005 0.000 0.265 332 V C 0.093 176.213 176.094 0.043 0.000 1.048 332 V CA -0.666 61.664 62.300 0.050 0.000 0.865 332 V CB -0.266 31.582 31.823 0.040 0.000 1.043 332 V HN 0.798 nan 8.190 nan 0.000 0.474 333 H N 2.757 121.818 119.070 -0.014 0.000 2.790 333 H HA 0.195 4.754 4.556 0.005 0.000 0.358 333 H C 1.348 176.603 175.328 -0.121 0.000 1.103 333 H CA 0.118 56.118 56.048 -0.080 0.000 1.426 333 H CB 0.600 30.239 29.762 -0.204 0.000 1.424 333 H HN 0.512 nan 8.280 nan 0.000 0.599 334 R N 2.136 122.681 120.500 0.075 0.000 2.119 334 R HA -0.273 4.071 4.340 0.005 0.000 0.246 334 R C 1.832 178.049 176.300 -0.138 0.000 1.146 334 R CA 2.127 58.181 56.100 -0.076 0.000 0.962 334 R CB -0.164 30.243 30.300 0.178 0.000 0.863 334 R HN 0.875 nan 8.270 nan 0.000 0.442 335 N N -0.237 118.430 118.700 -0.054 0.000 2.166 335 N HA -0.136 4.607 4.740 0.005 0.000 0.186 335 N C 1.406 176.865 175.510 -0.086 0.000 1.019 335 N CA 1.827 54.843 53.050 -0.058 0.000 0.856 335 N CB -0.447 38.001 38.487 -0.065 0.000 0.993 335 N HN 0.132 nan 8.380 nan 0.000 0.426 336 S N 1.166 116.791 115.700 -0.125 0.000 2.370 336 S HA -0.034 4.439 4.470 0.005 0.000 0.226 336 S C 2.208 176.677 174.600 -0.217 0.000 1.033 336 S CA 1.379 59.493 58.200 -0.143 0.000 1.011 336 S CB -0.454 62.672 63.200 -0.122 0.000 0.852 336 S HN 0.701 nan 8.310 nan 0.000 0.457 337 A N 0.917 123.493 122.820 -0.408 0.000 1.968 337 A HA -0.088 4.235 4.320 0.005 0.000 0.217 337 A C 1.807 179.204 177.584 -0.312 0.000 1.169 337 A CA 0.980 52.734 52.037 -0.473 0.000 0.638 337 A CB -0.652 17.758 19.000 -0.984 0.000 0.812 337 A HN 0.562 nan 8.150 nan 0.000 0.446 338 H N -0.759 118.170 119.070 -0.236 0.000 2.470 338 H HA 0.026 4.584 4.556 0.004 0.000 0.289 338 H C 2.073 177.352 175.328 -0.082 0.000 1.033 338 H CA 1.346 57.325 56.048 -0.115 0.000 1.331 338 H CB 0.207 29.914 29.762 -0.091 0.000 1.414 338 H HN 0.475 nan 8.280 nan 0.000 0.545 339 S N 0.346 116.050 115.700 0.006 0.000 2.436 339 S HA -0.004 4.469 4.470 0.005 0.000 0.228 339 S C 2.220 176.802 174.600 -0.029 0.000 1.014 339 S CA 0.611 58.804 58.200 -0.012 0.000 0.950 339 S CB 0.091 63.272 63.200 -0.032 0.000 0.784 339 S HN 0.459 nan 8.310 nan 0.000 0.504 340 A N 0.352 123.132 122.820 -0.065 0.000 2.208 340 A HA 0.467 4.790 4.320 0.005 0.000 0.209 340 A C 1.665 179.233 177.584 -0.028 0.000 1.161 340 A CA 0.902 52.902 52.037 -0.062 0.000 0.782 340 A CB -0.654 18.274 19.000 -0.119 0.000 0.816 340 A HN 0.833 nan 8.150 nan 0.000 0.477 341 G N -1.670 107.115 108.800 -0.025 0.000 2.157 341 G HA2 -0.181 3.782 3.960 0.005 0.000 0.239 341 G HA3 -0.181 3.782 3.960 0.005 0.000 0.239 341 G C 0.558 175.469 174.900 0.017 0.000 0.982 341 G CA 0.634 45.742 45.100 0.013 0.000 0.650 341 G HN 1.656 nan 8.290 nan 0.000 0.527 342 V N -2.110 117.773 119.914 -0.050 0.000 2.854 342 V HA 0.739 4.862 4.120 0.005 0.000 0.366 342 V C 1.667 177.675 176.094 -0.143 0.000 1.322 342 V CA 0.891 63.169 62.300 -0.036 0.000 1.243 342 V CB 0.023 31.892 31.823 0.076 0.000 1.337 342 V HN 0.756 nan 8.190 nan 0.000 0.585 343 G N 1.121 109.693 108.800 -0.380 0.000 2.408 343 G HA2 -0.084 3.880 3.960 0.005 0.000 0.217 343 G HA3 -0.084 3.880 3.960 0.005 0.000 0.217 343 G C 1.507 176.151 174.900 -0.426 0.000 1.150 343 G CA 1.200 45.697 45.100 -1.005 0.000 0.776 343 G HN 0.869 nan 8.290 nan 0.000 0.542 344 A N 0.639 123.350 122.820 -0.182 0.000 1.898 344 A HA 0.084 4.408 4.320 0.005 0.000 0.216 344 A C 2.298 179.843 177.584 -0.064 0.000 1.181 344 A CA 1.245 53.247 52.037 -0.059 0.000 0.620 344 A CB -0.297 18.678 19.000 -0.042 0.000 0.819 344 A HN 0.315 nan 8.150 nan 0.000 0.442 345 I N -1.535 118.962 120.570 -0.121 0.000 2.439 345 I HA -0.105 4.069 4.170 0.005 0.000 0.251 345 I C 2.090 178.179 176.117 -0.046 0.000 1.139 345 I CA 1.114 62.330 61.300 -0.140 0.000 1.438 345 I CB -0.693 37.156 38.000 -0.252 0.000 1.085 345 I HN 0.415 nan 8.210 nan 0.000 0.427 346 F N 2.031 121.945 119.950 -0.061 0.000 2.171 346 F HA -0.236 4.293 4.527 0.004 0.000 0.300 346 F C 2.018 177.822 175.800 0.006 0.000 1.090 346 F CA 1.729 59.748 58.000 0.032 0.000 1.293 346 F CB -0.187 38.840 39.000 0.045 0.000 1.013 346 F HN 0.125 nan 8.300 nan 0.000 0.486 347 D N -0.249 120.267 120.400 0.194 0.000 2.224 347 D HA -0.082 4.561 4.640 0.005 0.000 0.205 347 D C 2.334 178.634 176.300 0.001 0.000 0.965 347 D CA 0.749 54.834 54.000 0.142 0.000 0.852 347 D CB -0.245 40.666 40.800 0.185 0.000 0.947 347 D HN 0.333 nan 8.370 nan 0.000 0.494 348 R N 0.346 120.818 120.500 -0.047 0.000 2.073 348 R HA -0.026 4.317 4.340 0.005 0.000 0.229 348 R C 2.307 178.530 176.300 -0.129 0.000 1.120 348 R CA 0.493 56.543 56.100 -0.082 0.000 0.967 348 R CB -0.453 29.787 30.300 -0.099 0.000 0.862 348 R HN 0.106 nan 8.270 nan 0.000 0.436 349 V N 1.583 121.381 119.914 -0.193 0.000 2.287 349 V HA -0.255 3.868 4.120 0.005 0.000 0.248 349 V C 2.305 178.284 176.094 -0.193 0.000 1.053 349 V CA 1.569 63.733 62.300 -0.228 0.000 1.027 349 V CB -0.429 31.211 31.823 -0.305 0.000 0.646 349 V HN 0.158 nan 8.190 nan 0.000 0.447 350 L N 0.576 121.672 121.223 -0.212 0.000 1.994 350 L HA -0.153 4.190 4.340 0.005 0.000 0.208 350 L C 2.840 179.666 176.870 -0.074 0.000 1.071 350 L CA 2.849 57.607 54.840 -0.137 0.000 0.745 350 L CB -1.348 40.663 42.059 -0.080 0.000 0.892 350 L HN 0.668 nan 8.230 nan 0.000 0.431 351 T N -4.351 110.170 114.554 -0.055 0.000 2.851 351 T HA -0.083 4.270 4.350 0.005 0.000 0.262 351 T C 1.664 176.332 174.700 -0.053 0.000 1.043 351 T CA 1.005 63.082 62.100 -0.039 0.000 1.140 351 T CB -0.286 68.570 68.868 -0.020 0.000 0.872 351 T HN 0.353 nan 8.240 nan 0.000 0.446 352 E N 0.546 120.704 120.200 -0.070 0.000 2.230 352 E HA 0.232 4.585 4.350 0.005 0.000 0.192 352 E C 1.900 178.448 176.600 -0.087 0.000 0.987 352 E CA 0.451 56.806 56.400 -0.075 0.000 0.841 352 E CB 0.080 29.730 29.700 -0.082 0.000 0.783 352 E HN 0.487 nan 8.360 nan 0.000 0.481 353 L N -0.758 120.404 121.223 -0.102 0.000 2.590 353 L HA 0.049 4.393 4.340 0.005 0.000 0.181 353 L C 2.220 179.037 176.870 -0.089 0.000 1.134 353 L CA 0.112 54.888 54.840 -0.107 0.000 0.850 353 L CB -0.319 41.652 42.059 -0.147 0.000 1.172 353 L HN -0.064 nan 8.230 nan 0.000 0.498 354 V N 0.642 120.501 119.914 -0.091 0.000 2.233 354 V HA -0.291 3.832 4.120 0.005 0.000 0.247 354 V C 2.809 178.862 176.094 -0.068 0.000 1.050 354 V CA 2.422 64.675 62.300 -0.078 0.000 1.010 354 V CB -0.860 30.917 31.823 -0.077 0.000 0.637 354 V HN 0.632 nan 8.190 nan 0.000 0.444 355 S N -0.242 115.424 115.700 -0.057 0.000 2.368 355 S HA -0.213 4.260 4.470 0.005 0.000 0.225 355 S C 1.998 176.570 174.600 -0.047 0.000 1.030 355 S CA 1.070 59.243 58.200 -0.045 0.000 0.999 355 S CB -0.395 62.785 63.200 -0.033 0.000 0.844 355 S HN 0.433 nan 8.310 nan 0.000 0.459 356 K N 1.465 121.835 120.400 -0.051 0.000 2.057 356 K HA 0.116 4.439 4.320 0.005 0.000 0.207 356 K C 2.199 178.770 176.600 -0.048 0.000 1.049 356 K CA 1.481 57.739 56.287 -0.049 0.000 0.931 356 K CB -0.764 31.704 32.500 -0.054 0.000 0.714 356 K HN 0.516 nan 8.250 nan 0.000 0.440 357 M N -0.046 119.525 119.600 -0.049 0.000 2.159 357 M HA -0.117 4.366 4.480 0.005 0.000 0.263 357 M C 2.374 178.643 176.300 -0.053 0.000 1.063 357 M CA 1.354 56.632 55.300 -0.036 0.000 1.110 357 M CB -0.220 32.366 32.600 -0.024 0.000 1.374 357 M HN 0.081 nan 8.290 nan 0.000 0.411 358 R N 0.657 121.117 120.500 -0.066 0.000 2.066 358 R HA -0.159 4.184 4.340 0.005 0.000 0.232 358 R C 1.483 177.752 176.300 -0.052 0.000 1.131 358 R CA 1.806 57.865 56.100 -0.067 0.000 0.955 358 R CB -0.172 30.091 30.300 -0.062 0.000 0.851 358 R HN 0.289 nan 8.270 nan 0.000 0.432 359 D N 0.779 121.151 120.400 -0.046 0.000 2.149 359 D HA -0.210 4.433 4.640 0.005 0.000 0.198 359 D C 1.780 178.050 176.300 -0.050 0.000 0.990 359 D CA 1.843 55.818 54.000 -0.042 0.000 0.839 359 D CB -0.117 40.661 40.800 -0.038 0.000 0.948 359 D HN 0.511 nan 8.370 nan 0.000 0.460 360 M N -1.326 118.240 119.600 -0.057 0.000 2.428 360 M HA 0.168 4.651 4.480 0.005 0.000 0.239 360 M C -0.366 175.877 176.300 -0.095 0.000 1.121 360 M CA 0.161 55.414 55.300 -0.078 0.000 1.019 360 M CB 0.600 33.156 32.600 -0.073 0.000 1.485 360 M HN -0.337 nan 8.290 nan 0.000 0.484 361 Q N 2.035 121.797 119.800 -0.063 0.000 2.452 361 Q HA -0.154 4.190 4.340 0.005 0.000 0.318 361 Q C -0.284 175.711 176.000 -0.008 0.000 1.386 361 Q CA 1.040 56.817 55.803 -0.043 0.000 0.872 361 Q CB -1.817 26.893 28.738 -0.046 0.000 1.151 361 Q HN 0.823 nan 8.270 nan 0.000 0.417 362 M N 1.865 121.485 119.600 0.034 0.000 2.284 362 M HA -0.036 4.447 4.480 0.005 0.000 0.351 362 M C 0.541 177.002 176.300 0.268 0.000 1.443 362 M CA 0.488 55.860 55.300 0.119 0.000 1.031 362 M CB 0.317 33.004 32.600 0.144 0.000 1.893 362 M HN 0.259 nan 8.290 nan 0.000 0.456 363 D N 4.383 124.930 120.400 0.245 0.000 2.423 363 D HA 0.197 4.841 4.640 0.005 0.000 0.255 363 D C 0.290 176.653 176.300 0.104 0.000 1.174 363 D CA -0.434 53.726 54.000 0.267 0.000 1.008 363 D CB 0.686 41.673 40.800 0.312 0.000 1.101 363 D HN 0.575 nan 8.370 nan 0.000 0.516 364 K N -0.771 119.659 120.400 0.050 0.000 2.147 364 K HA -0.094 4.229 4.320 0.005 0.000 0.205 364 K C 1.837 178.370 176.600 -0.111 0.000 1.049 364 K CA 1.354 57.571 56.287 -0.118 0.000 0.936 364 K CB -0.267 32.223 32.500 -0.017 0.000 0.722 364 K HN 0.447 nan 8.250 nan 0.000 0.446 365 T N 1.453 115.959 114.554 -0.081 0.000 2.708 365 T HA -0.139 4.214 4.350 0.005 0.000 0.266 365 T C 1.578 176.148 174.700 -0.216 0.000 1.037 365 T CA 1.404 63.370 62.100 -0.223 0.000 1.146 365 T CB -0.135 68.421 68.868 -0.520 0.000 0.865 365 T HN 0.340 nan 8.240 nan 0.000 0.435 366 E N 0.730 120.863 120.200 -0.112 0.000 2.051 366 E HA -0.092 4.261 4.350 0.005 0.000 0.192 366 E C 2.208 178.779 176.600 -0.049 0.000 0.991 366 E CA 0.874 57.266 56.400 -0.012 0.000 0.799 366 E CB -0.303 29.474 29.700 0.129 0.000 0.748 366 E HN 0.263 nan 8.360 nan 0.000 0.449 367 L N 0.939 122.078 121.223 -0.140 0.000 2.046 367 L HA -0.063 4.280 4.340 0.005 0.000 0.208 367 L C 2.198 178.989 176.870 -0.131 0.000 1.077 367 L CA 2.225 56.938 54.840 -0.212 0.000 0.747 367 L CB -0.753 40.998 42.059 -0.514 0.000 0.896 367 L HN 0.097 nan 8.230 nan 0.000 0.432 368 G N -1.110 107.634 108.800 -0.093 0.000 2.440 368 G HA2 -0.281 3.683 3.960 0.005 0.000 0.218 368 G HA3 -0.281 3.683 3.960 0.005 0.000 0.218 368 G C 1.554 176.509 174.900 0.092 0.000 1.154 368 G CA 1.017 46.141 45.100 0.040 0.000 0.767 368 G HN 0.545 nan 8.290 nan 0.000 0.552 369 C N 0.121 119.441 119.300 0.033 0.000 2.446 369 C HA 0.105 4.568 4.460 0.005 0.000 0.277 369 C C 2.928 177.978 174.990 0.100 0.000 1.275 369 C CA 0.474 59.538 59.018 0.077 0.000 1.727 369 C CB -1.037 26.745 27.740 0.070 0.000 2.010 369 C HN 0.437 nan 8.230 nan 0.000 0.486 370 L N 0.265 121.519 121.223 0.051 0.000 2.046 370 L HA -0.178 4.166 4.340 0.005 0.000 0.208 370 L C 2.879 179.769 176.870 0.033 0.000 1.077 370 L CA 1.577 56.434 54.840 0.029 0.000 0.747 370 L CB -0.623 41.420 42.059 -0.027 0.000 0.896 370 L HN 0.373 nan 8.230 nan 0.000 0.432 371 R N -0.147 120.370 120.500 0.029 0.000 2.081 371 R HA -0.127 4.217 4.340 0.005 0.000 0.235 371 R C 2.436 178.861 176.300 0.208 0.000 1.131 371 R CA 1.321 57.450 56.100 0.048 0.000 0.960 371 R CB -0.541 29.710 30.300 -0.081 0.000 0.856 371 R HN 0.342 nan 8.270 nan 0.000 0.436 372 A N 1.288 124.244 122.820 0.227 0.000 1.933 372 A HA -0.139 4.184 4.320 0.005 0.000 0.218 372 A C 2.154 179.770 177.584 0.053 0.000 1.175 372 A CA 1.208 53.270 52.037 0.042 0.000 0.628 372 A CB -0.477 18.555 19.000 0.053 0.000 0.814 372 A HN 0.188 nan 8.150 nan 0.000 0.444 373 I N -0.669 119.995 120.570 0.157 0.000 2.252 373 I HA -0.200 3.973 4.170 0.005 0.000 0.245 373 I C 2.340 178.546 176.117 0.148 0.000 1.102 373 I CA 1.045 62.473 61.300 0.212 0.000 1.385 373 I CB -0.298 37.815 38.000 0.189 0.000 1.064 373 I HN 0.153 nan 8.210 nan 0.000 0.414 374 V N 0.785 120.745 119.914 0.077 0.000 2.343 374 V HA -0.282 3.841 4.120 0.005 0.000 0.247 374 V C 2.404 178.526 176.094 0.048 0.000 1.051 374 V CA 1.657 63.982 62.300 0.042 0.000 1.036 374 V CB -0.511 31.304 31.823 -0.013 0.000 0.654 374 V HN 0.353 nan 8.190 nan 0.000 0.451 375 L N -0.408 120.821 121.223 0.011 0.000 1.989 375 L HA -0.090 4.253 4.340 0.005 0.000 0.211 375 L C 1.235 178.102 176.870 -0.006 0.000 1.071 375 L CA 1.883 56.688 54.840 -0.058 0.000 0.749 375 L CB -0.630 41.266 42.059 -0.270 0.000 0.890 375 L HN 0.270 nan 8.230 nan 0.000 0.431 376 F N 1.206 121.249 119.950 0.155 0.000 2.662 376 F HA 0.190 4.721 4.527 0.005 0.000 0.365 376 F C 0.648 176.513 175.800 0.108 0.000 1.222 376 F CA -0.685 57.397 58.000 0.137 0.000 1.315 376 F CB -1.625 37.447 39.000 0.119 0.000 1.711 376 F HN 0.157 nan 8.300 nan 0.000 0.651 377 N N 4.137 122.983 118.700 0.243 0.000 2.469 377 N HA 0.160 4.903 4.740 0.005 0.000 0.239 377 N C -1.654 173.941 175.510 0.142 0.000 1.053 377 N CA -2.435 50.712 53.050 0.161 0.000 0.937 377 N CB 1.044 39.596 38.487 0.109 0.000 1.163 377 N HN 0.039 nan 8.380 nan 0.000 0.509 378 P HA -0.015 nan 4.420 nan 0.000 0.234 378 P C -0.133 177.208 177.300 0.068 0.000 1.167 378 P CA 0.685 63.839 63.100 0.091 0.000 0.763 378 P CB 0.580 32.328 31.700 0.079 0.000 0.835 379 D N -0.460 119.980 120.400 0.066 0.000 2.348 379 D HA 0.021 4.665 4.640 0.005 0.000 0.211 379 D C 0.503 176.833 176.300 0.050 0.000 0.998 379 D CA 0.404 54.434 54.000 0.049 0.000 0.873 379 D CB -0.125 40.699 40.800 0.040 0.000 0.925 379 D HN 0.110 nan 8.370 nan 0.000 0.524 380 S N 1.866 117.604 115.700 0.063 0.000 2.558 380 S HA 0.010 4.483 4.470 0.005 0.000 0.291 380 S C 0.576 175.208 174.600 0.054 0.000 1.306 380 S CA -0.065 58.174 58.200 0.065 0.000 1.056 380 S CB 0.888 64.139 63.200 0.085 0.000 0.836 380 S HN -0.006 nan 8.310 nan 0.000 0.504 381 K N 1.576 122.007 120.400 0.050 0.000 2.249 381 K HA 0.422 4.745 4.320 0.005 0.000 0.280 381 K C 1.300 177.924 176.600 0.041 0.000 1.033 381 K CA 0.316 56.628 56.287 0.042 0.000 0.946 381 K CB 0.598 33.121 32.500 0.038 0.000 1.005 381 K HN 0.980 nan 8.250 nan 0.000 0.469 382 G N 1.476 110.296 108.800 0.033 0.000 2.195 382 G HA2 -0.254 3.709 3.960 0.005 0.000 0.246 382 G HA3 -0.254 3.709 3.960 0.005 0.000 0.246 382 G C 0.120 175.035 174.900 0.026 0.000 0.984 382 G CA -0.292 44.825 45.100 0.029 0.000 0.633 382 G HN 0.460 nan 8.290 nan 0.000 0.525 383 L N 1.968 123.210 121.223 0.031 0.000 2.540 383 L HA 0.197 4.541 4.340 0.005 0.000 0.276 383 L C 2.178 179.056 176.870 0.014 0.000 1.212 383 L CA 0.547 55.403 54.840 0.026 0.000 0.893 383 L CB 0.874 42.954 42.059 0.035 0.000 1.138 383 L HN 0.434 nan 8.230 nan 0.000 0.491 384 S N 1.630 117.333 115.700 0.006 0.000 2.481 384 S HA -0.110 4.364 4.470 0.005 0.000 0.231 384 S C 0.754 175.351 174.600 -0.005 0.000 0.996 384 S CA 0.520 58.719 58.200 -0.001 0.000 0.942 384 S CB -0.189 63.006 63.200 -0.007 0.000 0.768 384 S HN 0.839 nan 8.310 nan 0.000 0.520 385 N N 0.632 119.328 118.700 -0.006 0.000 2.824 385 N HA 0.267 5.011 4.740 0.005 0.000 0.224 385 N C -2.857 172.648 175.510 -0.008 0.000 1.418 385 N CA -1.202 51.841 53.050 -0.012 0.000 0.743 385 N CB 1.161 39.633 38.487 -0.025 0.000 1.395 385 N HN -0.089 nan 8.380 nan 0.000 0.548 386 P HA -0.154 nan 4.420 nan 0.000 0.216 386 P C 1.230 178.531 177.300 0.001 0.000 1.153 386 P CA 1.230 64.338 63.100 0.014 0.000 0.858 386 P CB 0.312 32.024 31.700 0.019 0.000 0.789 387 A N 0.718 123.532 122.820 -0.011 0.000 1.908 387 A HA -0.277 4.047 4.320 0.005 0.000 0.218 387 A C 2.285 179.838 177.584 -0.051 0.000 1.181 387 A CA 2.185 54.208 52.037 -0.024 0.000 0.627 387 A CB -1.339 17.646 19.000 -0.025 0.000 0.818 387 A HN 0.414 nan 8.150 nan 0.000 0.445 388 E N -0.260 119.903 120.200 -0.062 0.000 2.077 388 E HA -0.146 4.207 4.350 0.005 0.000 0.193 388 E C 1.728 178.246 176.600 -0.136 0.000 0.989 388 E CA 1.629 57.967 56.400 -0.103 0.000 0.800 388 E CB -0.626 29.016 29.700 -0.097 0.000 0.746 388 E HN 0.261 nan 8.360 nan 0.000 0.452 389 V N 1.635 121.500 119.914 -0.082 0.000 2.407 389 V HA -0.269 3.854 4.120 0.005 0.000 0.248 389 V C 2.494 178.547 176.094 -0.070 0.000 1.055 389 V CA 2.292 64.555 62.300 -0.063 0.000 1.049 389 V CB -0.626 31.233 31.823 0.060 0.000 0.662 389 V HN 0.384 nan 8.190 nan 0.000 0.455 390 E N 0.070 120.252 120.200 -0.031 0.000 2.110 390 E HA -0.193 4.160 4.350 0.005 0.000 0.193 390 E C 2.203 178.764 176.600 -0.065 0.000 0.988 390 E CA 1.248 57.646 56.400 -0.003 0.000 0.804 390 E CB -0.231 29.478 29.700 0.016 0.000 0.745 390 E HN 0.583 nan 8.360 nan 0.000 0.458 391 A N 0.447 123.193 122.820 -0.123 0.000 1.930 391 A HA -0.119 4.205 4.320 0.005 0.000 0.217 391 A C 2.003 179.428 177.584 -0.264 0.000 1.175 391 A CA 0.804 52.737 52.037 -0.173 0.000 0.627 391 A CB -0.363 18.536 19.000 -0.168 0.000 0.815 391 A HN 0.280 nan 8.150 nan 0.000 0.443 392 L N -0.149 120.849 121.223 -0.374 0.000 2.056 392 L HA -0.067 4.276 4.340 0.005 0.000 0.207 392 L C 2.494 179.103 176.870 -0.435 0.000 1.078 392 L CA 2.049 56.526 54.840 -0.605 0.000 0.749 392 L CB -1.025 40.299 42.059 -1.224 0.000 0.901 392 L HN 0.565 nan 8.230 nan 0.000 0.433 393 R N 0.371 120.732 120.500 -0.230 0.000 2.091 393 R HA -0.235 4.108 4.340 0.005 0.000 0.238 393 R C 2.066 178.319 176.300 -0.078 0.000 1.136 393 R CA 1.909 58.056 56.100 0.079 0.000 0.959 393 R CB -0.058 30.364 30.300 0.204 0.000 0.856 393 R HN 0.573 nan 8.270 nan 0.000 0.437 394 E N 0.358 120.358 120.200 -0.332 0.000 2.208 394 E HA -0.135 4.218 4.350 0.005 0.000 0.193 394 E C 1.610 177.787 176.600 -0.706 0.000 0.988 394 E CA 1.161 56.972 56.400 -0.981 0.000 0.828 394 E CB -0.083 29.267 29.700 -0.584 0.000 0.763 394 E HN 0.331 nan 8.360 nan 0.000 0.478 395 K N 0.638 120.831 120.400 -0.345 0.000 2.057 395 K HA -0.057 4.267 4.320 0.005 0.000 0.206 395 K C 2.121 178.656 176.600 -0.109 0.000 1.050 395 K CA 1.341 57.507 56.287 -0.201 0.000 0.935 395 K CB -0.126 32.293 32.500 -0.135 0.000 0.715 395 K HN 0.034 nan 8.250 nan 0.000 0.439 396 V N 1.263 121.154 119.914 -0.037 0.000 2.307 396 V HA -0.265 3.859 4.120 0.005 0.000 0.245 396 V C 2.266 178.458 176.094 0.163 0.000 1.045 396 V CA 1.873 64.235 62.300 0.104 0.000 1.024 396 V CB -0.645 31.317 31.823 0.232 0.000 0.651 396 V HN 0.355 nan 8.190 nan 0.000 0.449 397 Y N 1.060 121.466 120.300 0.177 0.000 2.439 397 Y HA 0.237 4.790 4.550 0.006 0.000 0.292 397 Y C 2.226 178.243 175.900 0.195 0.000 1.130 397 Y CA 0.642 58.902 58.100 0.267 0.000 1.254 397 Y CB -1.223 37.427 38.460 0.316 0.000 1.000 397 Y HN 0.068 nan 8.280 nan 0.000 0.554 398 A N 0.239 123.103 122.820 0.073 0.000 1.969 398 A HA -0.098 4.225 4.320 0.005 0.000 0.218 398 A C 2.368 179.964 177.584 0.020 0.000 1.169 398 A CA 1.630 53.685 52.037 0.029 0.000 0.635 398 A CB -1.019 17.926 19.000 -0.092 0.000 0.810 398 A HN 0.469 nan 8.150 nan 0.000 0.445 399 S N -0.626 115.105 115.700 0.052 0.000 2.414 399 S HA 0.052 4.525 4.470 0.005 0.000 0.227 399 S C 1.781 176.463 174.600 0.138 0.000 1.022 399 S CA 0.645 58.888 58.200 0.072 0.000 0.958 399 S CB -0.256 62.980 63.200 0.061 0.000 0.797 399 S HN 0.535 nan 8.310 nan 0.000 0.493 400 L N 1.369 122.713 121.223 0.203 0.000 2.056 400 L HA -0.103 4.240 4.340 0.005 0.000 0.207 400 L C 2.562 179.601 176.870 0.280 0.000 1.078 400 L CA 1.645 56.664 54.840 0.300 0.000 0.749 400 L CB -0.374 41.950 42.059 0.442 0.000 0.901 400 L HN 0.400 nan 8.230 nan 0.000 0.433 401 E N -0.137 120.045 120.200 -0.030 0.000 2.077 401 E HA -0.234 4.119 4.350 0.005 0.000 0.193 401 E C 2.050 178.582 176.600 -0.113 0.000 0.989 401 E CA 1.221 57.350 56.400 -0.452 0.000 0.800 401 E CB -0.018 29.011 29.700 -1.118 0.000 0.746 401 E HN 0.541 nan 8.360 nan 0.000 0.452 402 A N 0.231 123.035 122.820 -0.027 0.000 1.930 402 A HA -0.187 4.136 4.320 0.005 0.000 0.217 402 A C 2.048 179.700 177.584 0.114 0.000 1.175 402 A CA 1.422 53.474 52.037 0.025 0.000 0.627 402 A CB -0.916 18.094 19.000 0.017 0.000 0.815 402 A HN 0.607 nan 8.150 nan 0.000 0.443 403 Y N 0.185 120.517 120.300 0.054 0.000 2.114 403 Y HA -0.293 4.260 4.550 0.005 0.000 0.284 403 Y C 2.570 178.539 175.900 0.115 0.000 1.143 403 Y CA 1.754 59.910 58.100 0.094 0.000 1.135 403 Y CB -0.802 37.719 38.460 0.102 0.000 0.980 403 Y HN 0.367 nan 8.280 nan 0.000 0.499 404 C N 1.263 120.696 119.300 0.222 0.000 2.432 404 C HA -0.175 4.288 4.460 0.005 0.000 0.277 404 C C 2.630 177.668 174.990 0.080 0.000 1.249 404 C CA 1.575 60.715 59.018 0.204 0.000 1.725 404 C CB -0.994 26.955 27.740 0.349 0.000 2.028 404 C HN 0.546 nan 8.230 nan 0.000 0.477 405 K N -0.274 120.162 120.400 0.060 0.000 2.097 405 K HA -0.190 4.134 4.320 0.005 0.000 0.206 405 K C 1.884 178.483 176.600 -0.002 0.000 1.049 405 K CA 1.747 58.054 56.287 0.033 0.000 0.933 405 K CB -0.391 32.120 32.500 0.018 0.000 0.717 405 K HN 0.647 nan 8.250 nan 0.000 0.442 406 H N 1.205 120.204 119.070 -0.118 0.000 2.403 406 H HA -0.026 4.533 4.556 0.005 0.000 0.298 406 H C 1.989 177.162 175.328 -0.259 0.000 1.059 406 H CA 1.709 57.664 56.048 -0.155 0.000 1.363 406 H CB 0.261 29.939 29.762 -0.141 0.000 1.410 406 H HN -0.028 nan 8.280 nan 0.000 0.528 407 K N -0.955 119.110 120.400 -0.558 0.000 2.211 407 K HA -0.001 4.322 4.320 0.005 0.000 0.201 407 K C -0.293 175.806 176.600 -0.833 0.000 1.052 407 K CA 0.728 56.491 56.287 -0.872 0.000 0.973 407 K CB 0.342 32.064 32.500 -1.297 0.000 0.766 407 K HN 0.297 nan 8.250 nan 0.000 0.466 408 Y N 0.333 120.521 120.300 -0.187 0.000 2.517 408 Y HA 0.286 4.840 4.550 0.006 0.000 0.330 408 Y C -2.105 173.755 175.900 -0.067 0.000 0.917 408 Y CA -2.455 55.584 58.100 -0.101 0.000 1.131 408 Y CB 1.004 39.432 38.460 -0.052 0.000 1.175 408 Y HN 0.084 nan 8.280 nan 0.000 0.620 409 P HA -0.278 nan 4.420 nan 0.000 0.217 409 P C 1.133 178.454 177.300 0.035 0.000 1.148 409 P CA 1.862 64.968 63.100 0.010 0.000 0.834 409 P CB 0.438 32.117 31.700 -0.035 0.000 0.783 410 E N 0.638 120.865 120.200 0.044 0.000 2.478 410 E HA -0.155 4.199 4.350 0.005 0.000 0.198 410 E C 0.464 177.090 176.600 0.044 0.000 1.046 410 E CA 0.663 57.086 56.400 0.038 0.000 0.870 410 E CB -0.549 29.171 29.700 0.034 0.000 0.818 410 E HN 0.428 nan 8.360 nan 0.000 0.527 411 Q N 1.773 121.613 119.800 0.066 0.000 2.788 411 Q HA 0.205 4.548 4.340 0.005 0.000 0.285 411 Q C -1.871 174.167 176.000 0.064 0.000 1.063 411 Q CA -1.789 54.044 55.803 0.049 0.000 0.958 411 Q CB 1.307 30.061 28.738 0.026 0.000 1.211 411 Q HN 0.099 nan 8.270 nan 0.000 0.478 412 P HA -0.199 nan 4.420 nan 0.000 0.217 412 P C 0.861 178.208 177.300 0.079 0.000 1.148 412 P CA 1.385 64.522 63.100 0.060 0.000 0.834 412 P CB 0.275 32.001 31.700 0.042 0.000 0.783 413 G N -0.769 108.070 108.800 0.064 0.000 3.284 413 G HA2 -0.002 3.961 3.960 0.005 0.000 0.236 413 G HA3 -0.002 3.961 3.960 0.005 0.000 0.236 413 G C 1.618 176.564 174.900 0.078 0.000 1.158 413 G CA -0.279 44.863 45.100 0.071 0.000 0.774 413 G HN 0.191 nan 8.290 nan 0.000 0.545 414 R N -0.347 120.208 120.500 0.093 0.000 2.083 414 R HA -0.143 4.200 4.340 0.005 0.000 0.237 414 R C 2.032 178.415 176.300 0.138 0.000 1.137 414 R CA 1.458 57.608 56.100 0.083 0.000 0.951 414 R CB -0.388 29.959 30.300 0.078 0.000 0.851 414 R HN 0.327 nan 8.270 nan 0.000 0.434 415 F N 1.098 121.081 119.950 0.055 0.000 2.065 415 F HA -0.242 4.288 4.527 0.006 0.000 0.298 415 F C 2.135 177.950 175.800 0.024 0.000 1.112 415 F CA 1.779 59.816 58.000 0.062 0.000 1.212 415 F CB -0.811 38.233 39.000 0.074 0.000 0.975 415 F HN 0.128 nan 8.300 nan 0.000 0.476 416 A N -0.048 122.743 122.820 -0.049 0.000 1.908 416 A HA -0.272 4.051 4.320 0.005 0.000 0.218 416 A C 2.327 179.809 177.584 -0.170 0.000 1.181 416 A CA 2.051 53.980 52.037 -0.179 0.000 0.627 416 A CB -0.958 18.024 19.000 -0.030 0.000 0.818 416 A HN 0.496 nan 8.150 nan 0.000 0.445 417 K N -0.523 119.827 120.400 -0.084 0.000 2.063 417 K HA -0.106 4.217 4.320 0.005 0.000 0.208 417 K C 1.906 178.448 176.600 -0.097 0.000 1.048 417 K CA 1.533 57.776 56.287 -0.074 0.000 0.928 417 K CB -0.336 32.140 32.500 -0.041 0.000 0.713 417 K HN 0.514 nan 8.250 nan 0.000 0.442 418 L N 0.672 121.834 121.223 -0.102 0.000 2.017 418 L HA -0.217 4.126 4.340 0.005 0.000 0.208 418 L C 2.313 179.089 176.870 -0.156 0.000 1.073 418 L CA 1.156 55.938 54.840 -0.097 0.000 0.745 418 L CB -0.447 41.586 42.059 -0.044 0.000 0.894 418 L HN 0.227 nan 8.230 nan 0.000 0.432 419 L N -0.467 120.591 121.223 -0.276 0.000 2.131 419 L HA -0.199 4.144 4.340 0.005 0.000 0.210 419 L C 2.127 178.883 176.870 -0.189 0.000 1.092 419 L CA 0.960 55.630 54.840 -0.284 0.000 0.759 419 L CB -0.400 41.380 42.059 -0.465 0.000 0.903 419 L HN 0.300 nan 8.230 nan 0.000 0.435 420 L N -0.372 120.752 121.223 -0.164 0.000 2.675 420 L HA -0.017 4.326 4.340 0.005 0.000 0.239 420 L C 2.079 178.891 176.870 -0.097 0.000 1.151 420 L CA -0.015 54.754 54.840 -0.118 0.000 0.905 420 L CB -0.336 41.663 42.059 -0.100 0.000 1.057 420 L HN 0.182 nan 8.230 nan 0.000 0.435 421 R N -0.468 119.972 120.500 -0.100 0.000 2.290 421 R HA 0.183 4.526 4.340 0.005 0.000 0.197 421 R C 1.949 178.192 176.300 -0.095 0.000 0.913 421 R CA 0.281 56.326 56.100 -0.090 0.000 1.040 421 R CB 0.038 30.287 30.300 -0.085 0.000 0.992 421 R HN 0.380 nan 8.270 nan 0.000 0.500 422 L N 0.805 121.969 121.223 -0.097 0.000 2.083 422 L HA -0.104 4.239 4.340 0.005 0.000 0.209 422 L C -0.645 176.175 176.870 -0.083 0.000 1.083 422 L CA 1.521 56.307 54.840 -0.090 0.000 0.752 422 L CB -1.370 40.637 42.059 -0.085 0.000 0.899 422 L HN 0.043 nan 8.230 nan 0.000 0.433 423 P HA -0.130 nan 4.420 nan 0.000 0.216 423 P C 1.537 178.792 177.300 -0.074 0.000 1.153 423 P CA 1.587 64.645 63.100 -0.068 0.000 0.848 423 P CB 0.035 31.698 31.700 -0.062 0.000 0.787 424 A N -0.425 122.346 122.820 -0.081 0.000 1.902 424 A HA -0.193 4.130 4.320 0.005 0.000 0.217 424 A C 2.133 179.651 177.584 -0.109 0.000 1.181 424 A CA 1.513 53.497 52.037 -0.089 0.000 0.623 424 A CB -1.705 17.240 19.000 -0.091 0.000 0.818 424 A HN 0.153 nan 8.150 nan 0.000 0.443 425 L N -0.305 120.847 121.223 -0.118 0.000 2.079 425 L HA -0.152 4.192 4.340 0.005 0.000 0.210 425 L C 2.392 179.184 176.870 -0.130 0.000 1.081 425 L CA 2.474 57.229 54.840 -0.142 0.000 0.752 425 L CB -0.603 41.371 42.059 -0.141 0.000 0.896 425 L HN 0.425 nan 8.230 nan 0.000 0.433 426 R N -0.014 120.425 120.500 -0.102 0.000 2.070 426 R HA -0.137 4.207 4.340 0.005 0.000 0.233 426 R C 2.491 178.741 176.300 -0.083 0.000 1.137 426 R CA 2.218 58.266 56.100 -0.086 0.000 0.945 426 R CB -1.105 29.156 30.300 -0.065 0.000 0.845 426 R HN 0.654 nan 8.270 nan 0.000 0.430 427 S N -0.139 115.515 115.700 -0.077 0.000 2.368 427 S HA -0.096 4.378 4.470 0.005 0.000 0.224 427 S C 2.246 176.795 174.600 -0.086 0.000 1.029 427 S CA 1.371 59.531 58.200 -0.067 0.000 0.988 427 S CB -0.607 62.559 63.200 -0.057 0.000 0.838 427 S HN 0.367 nan 8.310 nan 0.000 0.462 428 I N 2.439 122.938 120.570 -0.119 0.000 2.286 428 I HA -0.072 4.101 4.170 0.005 0.000 0.248 428 I C 2.873 178.885 176.117 -0.176 0.000 1.115 428 I CA 1.059 62.261 61.300 -0.163 0.000 1.392 428 I CB -0.990 36.888 38.000 -0.203 0.000 1.065 428 I HN 0.483 nan 8.210 nan 0.000 0.418 429 G N 1.139 109.846 108.800 -0.156 0.000 2.446 429 G HA2 -0.225 3.738 3.960 0.005 0.000 0.217 429 G HA3 -0.225 3.738 3.960 0.005 0.000 0.217 429 G C 1.682 176.524 174.900 -0.097 0.000 1.168 429 G CA 0.632 45.645 45.100 -0.145 0.000 0.771 429 G HN 0.278 nan 8.290 nan 0.000 0.551 430 L N -0.124 121.058 121.223 -0.069 0.000 2.056 430 L HA -0.028 4.315 4.340 0.005 0.000 0.207 430 L C 2.946 179.829 176.870 0.021 0.000 1.078 430 L CA 0.937 55.763 54.840 -0.022 0.000 0.749 430 L CB -0.262 41.787 42.059 -0.016 0.000 0.901 430 L HN 0.051 nan 8.230 nan 0.000 0.433 431 K N -0.398 120.004 120.400 0.004 0.000 2.148 431 K HA -0.105 4.218 4.320 0.005 0.000 0.204 431 K C 2.151 178.817 176.600 0.111 0.000 1.050 431 K CA 1.124 57.454 56.287 0.072 0.000 0.942 431 K CB -0.789 31.700 32.500 -0.017 0.000 0.724 431 K HN 0.361 nan 8.250 nan 0.000 0.446 432 C N 0.920 120.207 119.300 -0.023 0.000 2.435 432 C HA -0.007 4.456 4.460 0.005 0.000 0.279 432 C C 2.771 177.880 174.990 0.200 0.000 1.321 432 C CA 0.335 59.347 59.018 -0.008 0.000 1.752 432 C CB -0.907 26.660 27.740 -0.288 0.000 1.959 432 C HN 0.364 nan 8.230 nan 0.000 0.500 433 L N 1.107 122.431 121.223 0.168 0.000 2.005 433 L HA -0.148 4.196 4.340 0.005 0.000 0.207 433 L C 2.797 179.780 176.870 0.189 0.000 1.072 433 L CA 2.120 57.088 54.840 0.212 0.000 0.744 433 L CB -1.066 41.076 42.059 0.139 0.000 0.895 433 L HN 0.501 nan 8.230 nan 0.000 0.433 434 E N -0.324 119.964 120.200 0.147 0.000 2.265 434 E HA -0.264 4.089 4.350 0.005 0.000 0.196 434 E C 1.445 178.054 176.600 0.016 0.000 0.996 434 E CA 1.595 58.038 56.400 0.071 0.000 0.832 434 E CB -0.247 29.475 29.700 0.036 0.000 0.756 434 E HN 0.579 nan 8.360 nan 0.000 0.491 435 H N -0.481 118.655 119.070 0.109 0.000 2.551 435 H HA 0.219 4.777 4.556 0.004 0.000 0.271 435 H C -0.349 175.077 175.328 0.163 0.000 0.984 435 H CA 0.190 56.312 56.048 0.123 0.000 1.164 435 H CB 0.609 30.451 29.762 0.133 0.000 1.437 435 H HN 0.005 nan 8.280 nan 0.000 0.550 436 L N -0.339 121.057 121.223 0.288 0.000 3.717 436 L HA -0.250 4.094 4.340 0.005 0.000 0.414 436 L C 1.238 178.318 176.870 0.350 0.000 1.228 436 L CA 0.377 55.403 54.840 0.309 0.000 0.918 436 L CB -2.794 39.397 42.059 0.219 0.000 1.865 436 L HN 0.314 nan 8.230 nan 0.000 0.922 437 F N 0.099 120.144 119.950 0.159 0.000 2.065 437 F HA -0.276 4.254 4.527 0.004 0.000 0.298 437 F C 2.106 177.892 175.800 -0.022 0.000 1.112 437 F CA 2.286 60.282 58.000 -0.007 0.000 1.212 437 F CB -0.178 38.698 39.000 -0.207 0.000 0.975 437 F HN 0.152 nan 8.300 nan 0.000 0.476 438 F N -0.917 119.293 119.950 0.434 0.000 2.186 438 F HA -0.145 4.386 4.527 0.007 0.000 0.299 438 F C 2.235 178.141 175.800 0.178 0.000 1.090 438 F CA 1.448 59.638 58.000 0.317 0.000 1.307 438 F CB -1.295 37.986 39.000 0.467 0.000 1.019 438 F HN 0.056 nan 8.300 nan 0.000 0.489 439 F N 1.498 121.613 119.950 0.274 0.000 2.095 439 F HA -0.203 4.326 4.527 0.005 0.000 0.298 439 F C 2.206 178.032 175.800 0.044 0.000 1.104 439 F CA 1.755 59.842 58.000 0.144 0.000 1.232 439 F CB -0.514 38.561 39.000 0.125 0.000 0.987 439 F HN -0.179 nan 8.300 nan 0.000 0.475 440 K N -0.183 120.230 120.400 0.022 0.000 2.097 440 K HA -0.178 4.145 4.320 0.005 0.000 0.206 440 K C 1.976 178.424 176.600 -0.253 0.000 1.049 440 K CA 1.470 57.673 56.287 -0.139 0.000 0.933 440 K CB -0.620 31.829 32.500 -0.086 0.000 0.717 440 K HN 0.277 nan 8.250 nan 0.000 0.442 441 L N 1.656 122.706 121.223 -0.289 0.000 2.042 441 L HA -0.131 4.212 4.340 0.005 0.000 0.210 441 L C 1.966 178.729 176.870 -0.179 0.000 1.076 441 L CA 1.574 56.242 54.840 -0.285 0.000 0.749 441 L CB -0.138 41.735 42.059 -0.311 0.000 0.893 441 L HN 0.259 nan 8.230 nan 0.000 0.432 442 I N -5.552 114.922 120.570 -0.161 0.000 4.070 442 I HA 0.383 4.556 4.170 0.005 0.000 0.328 442 I C 1.704 177.673 176.117 -0.246 0.000 1.298 442 I CA 0.659 61.871 61.300 -0.145 0.000 1.173 442 I CB -0.254 37.708 38.000 -0.065 0.000 1.051 442 I HN 0.070 nan 8.210 nan 0.000 0.409 443 G N 0.446 108.987 108.800 -0.433 0.000 2.747 443 G HA2 -0.011 3.952 3.960 0.005 0.000 0.202 443 G HA3 -0.011 3.952 3.960 0.005 0.000 0.202 443 G C 0.860 175.553 174.900 -0.344 0.000 1.090 443 G CA 0.303 45.073 45.100 -0.550 0.000 0.779 443 G HN 0.187 nan 8.290 nan 0.000 0.535 444 D N 1.010 121.243 120.400 -0.277 0.000 2.133 444 D HA -0.108 4.536 4.640 0.005 0.000 0.192 444 D C 2.619 178.870 176.300 -0.082 0.000 1.001 444 D CA 1.651 55.571 54.000 -0.134 0.000 0.844 444 D CB -0.182 40.551 40.800 -0.112 0.000 0.944 444 D HN 0.225 nan 8.370 nan 0.000 0.447 445 T N 0.408 114.909 114.554 -0.088 0.000 2.668 445 T HA -0.070 4.283 4.350 0.005 0.000 0.262 445 T C -0.858 173.826 174.700 -0.027 0.000 1.045 445 T CA 1.389 63.459 62.100 -0.050 0.000 1.152 445 T CB -1.050 67.788 68.868 -0.050 0.000 0.864 445 T HN 0.140 nan 8.240 nan 0.000 0.419 446 P HA -0.020 nan 4.420 nan 0.000 0.216 446 P C 1.345 178.668 177.300 0.038 0.000 1.150 446 P CA 1.006 64.098 63.100 -0.013 0.000 0.843 446 P CB -0.137 31.529 31.700 -0.056 0.000 0.787 447 I N -0.848 119.733 120.570 0.018 0.000 2.286 447 I HA -0.175 3.998 4.170 0.005 0.000 0.245 447 I C 1.820 178.026 176.117 0.148 0.000 1.104 447 I CA 1.331 62.687 61.300 0.095 0.000 1.397 447 I CB -0.526 37.510 38.000 0.061 0.000 1.072 447 I HN -0.094 nan 8.210 nan 0.000 0.417 448 D N 0.458 120.901 120.400 0.072 0.000 2.117 448 D HA -0.149 4.494 4.640 0.005 0.000 0.197 448 D C 2.173 178.504 176.300 0.051 0.000 0.987 448 D CA 1.564 55.596 54.000 0.053 0.000 0.829 448 D CB -0.348 40.462 40.800 0.017 0.000 0.961 448 D HN 0.241 nan 8.370 nan 0.000 0.460 449 T N 0.655 115.242 114.554 0.056 0.000 2.708 449 T HA -0.164 4.189 4.350 0.005 0.000 0.266 449 T C 1.742 176.482 174.700 0.066 0.000 1.037 449 T CA 0.877 63.005 62.100 0.046 0.000 1.146 449 T CB -0.499 68.397 68.868 0.045 0.000 0.865 449 T HN 0.195 nan 8.240 nan 0.000 0.435 450 F N 1.338 121.282 119.950 -0.009 0.000 2.134 450 F HA -0.062 4.468 4.527 0.005 0.000 0.299 450 F C 1.791 177.590 175.800 -0.000 0.000 1.097 450 F CA 0.852 58.850 58.000 -0.003 0.000 1.264 450 F CB -0.365 38.636 39.000 0.001 0.000 1.001 450 F HN -0.012 nan 8.300 nan 0.000 0.479 451 L N 0.444 121.617 121.223 -0.083 0.000 1.994 451 L HA -0.202 4.141 4.340 0.005 0.000 0.208 451 L C 2.487 179.239 176.870 -0.198 0.000 1.071 451 L CA 1.980 56.715 54.840 -0.176 0.000 0.745 451 L CB -1.058 41.025 42.059 0.038 0.000 0.892 451 L HN 0.223 nan 8.230 nan 0.000 0.431 452 M N -1.509 118.028 119.600 -0.106 0.000 2.213 452 M HA -0.223 4.260 4.480 0.005 0.000 0.263 452 M C 2.069 178.296 176.300 -0.121 0.000 1.062 452 M CA 1.284 56.531 55.300 -0.089 0.000 1.105 452 M CB -0.286 32.284 32.600 -0.049 0.000 1.385 452 M HN 0.159 nan 8.290 nan 0.000 0.417 453 E N 0.386 120.491 120.200 -0.159 0.000 2.028 453 E HA -0.095 4.259 4.350 0.005 0.000 0.191 453 E C 1.908 178.382 176.600 -0.210 0.000 0.988 453 E CA 1.328 57.634 56.400 -0.157 0.000 0.799 453 E CB -0.085 29.531 29.700 -0.140 0.000 0.755 453 E HN 0.377 nan 8.360 nan 0.000 0.447 454 M N -0.286 119.090 119.600 -0.373 0.000 2.229 454 M HA -0.079 4.404 4.480 0.005 0.000 0.264 454 M C 1.785 177.961 176.300 -0.206 0.000 1.063 454 M CA 0.935 56.027 55.300 -0.347 0.000 1.114 454 M CB 0.009 32.245 32.600 -0.606 0.000 1.387 454 M HN 0.155 nan 8.290 nan 0.000 0.420 455 L N -0.098 121.016 121.223 -0.182 0.000 2.141 455 L HA -0.190 4.153 4.340 0.005 0.000 0.209 455 L C 2.416 179.239 176.870 -0.078 0.000 1.094 455 L CA 1.267 56.042 54.840 -0.108 0.000 0.763 455 L CB -0.645 41.362 42.059 -0.087 0.000 0.908 455 L HN 0.407 nan 8.230 nan 0.000 0.437 456 E N 0.801 120.953 120.200 -0.080 0.000 2.447 456 E HA 0.079 4.432 4.350 0.005 0.000 0.195 456 E C 1.020 177.588 176.600 -0.054 0.000 1.028 456 E CA 0.261 56.627 56.400 -0.057 0.000 0.876 456 E CB 0.176 29.845 29.700 -0.052 0.000 0.885 456 E HN 0.289 nan 8.360 nan 0.000 0.500 457 A N 3.416 126.196 122.820 -0.067 0.000 2.429 457 A HA 0.204 4.527 4.320 0.005 0.000 0.242 457 A C -1.800 175.760 177.584 -0.041 0.000 1.088 457 A CA -0.864 51.140 52.037 -0.055 0.000 0.784 457 A CB -0.520 18.439 19.000 -0.069 0.000 1.038 457 A HN 0.223 nan 8.150 nan 0.000 0.501 458 P HA 0.320 nan 4.420 nan 0.000 0.267 458 P C 0.534 177.822 177.300 -0.021 0.000 1.209 458 P CA 1.068 64.155 63.100 -0.022 0.000 0.763 458 P CB -0.486 31.204 31.700 -0.017 0.000 0.816 459 H N 0.000 119.059 119.070 -0.019 0.000 2.539 459 H HA 0.000 4.559 4.556 0.005 0.000 0.296 459 H CA 0.000 56.039 56.048 -0.016 0.000 1.023 459 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 459 H HN 0.000 nan 8.280 nan 0.000 0.496