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 2bqz_1_E DATA FIRST_RESID 192 DATA SEQUENCE RKSKAELQSE ERKRIDELIE SGKEEGMKID LIDGKGRGVI ATKQFSRGDF DATA SEQUENCE VVEYHGDLIE ITDAKKREAL YAQDPSTGCY MYYFQYLSKT YCVDATRETN DATA SEQUENCE RLGRLINHSK CGNCQTKLHD IDGVPHLILI ASRDIAAGEE LLYDYGDRSK DATA SEQUENCE ASIEAHPWLK H 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 192 R HA 0.000 nan 4.340 nan 0.000 0.208 192 R C 0.000 176.303 176.300 0.005 0.000 0.893 192 R CA 0.000 56.103 56.100 0.005 0.000 0.921 192 R CB 0.000 30.304 30.300 0.007 0.000 0.687 193 K N -0.281 120.121 120.400 0.003 0.000 1.595 193 K HA -0.208 4.113 4.320 0.001 0.000 0.597 193 K C -0.390 176.212 176.600 0.004 0.000 1.876 193 K CA 1.272 57.561 56.287 0.003 0.000 0.933 193 K CB -1.032 31.470 32.500 0.003 0.000 1.604 193 K HN 0.401 nan 8.250 nan 0.000 0.626 194 S N -0.356 115.347 115.700 0.005 0.000 2.632 194 S HA 0.263 4.734 4.470 0.001 0.000 0.289 194 S C 0.625 175.229 174.600 0.008 0.000 1.115 194 S CA -0.514 57.690 58.200 0.006 0.000 0.889 194 S CB 2.118 65.321 63.200 0.005 0.000 1.116 194 S HN 0.592 nan 8.310 nan 0.000 0.486 195 K N 1.510 121.915 120.400 0.008 0.000 1.988 195 K HA -0.208 4.113 4.320 0.001 0.000 0.221 195 K C 2.057 178.664 176.600 0.011 0.000 1.053 195 K CA 2.001 58.294 56.287 0.011 0.000 0.959 195 K CB -0.776 31.730 32.500 0.011 0.000 0.728 195 K HN 0.683 nan 8.250 nan 0.000 0.447 196 A N 0.838 123.664 122.820 0.010 0.000 1.971 196 A HA -0.285 4.036 4.320 0.001 0.000 0.222 196 A C 2.029 179.618 177.584 0.009 0.000 1.182 196 A CA 2.360 54.403 52.037 0.009 0.000 0.649 196 A CB -0.795 18.210 19.000 0.008 0.000 0.818 196 A HN 0.666 nan 8.150 nan 0.000 0.458 197 E N 0.005 120.209 120.200 0.007 0.000 2.072 197 E HA -0.102 4.249 4.350 0.001 0.000 0.191 197 E C 1.843 178.447 176.600 0.007 0.000 0.985 197 E CA 1.198 57.601 56.400 0.006 0.000 0.801 197 E CB -0.389 29.314 29.700 0.004 0.000 0.750 197 E HN 0.617 nan 8.360 nan 0.000 0.452 198 L N -0.046 121.182 121.223 0.009 0.000 2.046 198 L HA -0.183 4.158 4.340 0.001 0.000 0.208 198 L C 2.510 179.390 176.870 0.015 0.000 1.077 198 L CA 1.622 56.469 54.840 0.012 0.000 0.747 198 L CB -0.271 41.797 42.059 0.014 0.000 0.896 198 L HN 0.235 nan 8.230 nan 0.000 0.432 199 Q N -1.201 118.609 119.800 0.018 0.000 2.424 199 Q HA -0.068 4.273 4.340 0.001 0.000 0.204 199 Q C 2.124 178.137 176.000 0.021 0.000 0.933 199 Q CA 0.848 56.666 55.803 0.024 0.000 0.929 199 Q CB 0.260 29.014 28.738 0.027 0.000 1.037 199 Q HN 0.252 nan 8.270 nan 0.000 0.511 200 S N -0.083 115.626 115.700 0.014 0.000 2.357 200 S HA -0.129 4.342 4.470 0.001 0.000 0.221 200 S C 1.508 176.111 174.600 0.005 0.000 1.031 200 S CA 1.346 59.552 58.200 0.009 0.000 0.982 200 S CB -0.094 63.108 63.200 0.005 0.000 0.853 200 S HN 0.554 nan 8.310 nan 0.000 0.458 201 E N 0.203 120.405 120.200 0.003 0.000 2.106 201 E HA -0.164 4.187 4.350 0.001 0.000 0.192 201 E C 2.089 178.685 176.600 -0.006 0.000 0.984 201 E CA 1.286 57.684 56.400 -0.004 0.000 0.806 201 E CB -0.128 29.570 29.700 -0.004 0.000 0.750 201 E HN 0.564 nan 8.360 nan 0.000 0.458 202 E N 1.434 121.638 120.200 0.007 0.000 2.047 202 E HA -0.162 4.189 4.350 0.001 0.000 0.191 202 E C 2.024 178.632 176.600 0.013 0.000 0.987 202 E CA 1.184 57.591 56.400 0.012 0.000 0.799 202 E CB 0.000 29.719 29.700 0.031 0.000 0.752 202 E HN 0.007 nan 8.360 nan 0.000 0.449 203 R N 0.149 120.673 120.500 0.039 0.000 2.073 203 R HA -0.080 4.261 4.340 0.001 0.000 0.234 203 R C 2.341 178.652 176.300 0.018 0.000 1.134 203 R CA 1.871 58.015 56.100 0.073 0.000 0.952 203 R CB -0.069 30.275 30.300 0.073 0.000 0.850 203 R HN 0.085 nan 8.270 nan 0.000 0.433 204 K N -0.345 120.051 120.400 -0.006 0.000 2.103 204 K HA -0.215 4.106 4.320 0.001 0.000 0.207 204 K C 2.195 178.750 176.600 -0.075 0.000 1.048 204 K CA 1.421 57.688 56.287 -0.034 0.000 0.930 204 K CB -0.143 32.341 32.500 -0.027 0.000 0.716 204 K HN 0.132 nan 8.250 nan 0.000 0.444 205 R N 1.096 121.549 120.500 -0.079 0.000 2.066 205 R HA -0.070 4.271 4.340 0.001 0.000 0.232 205 R C 2.219 178.384 176.300 -0.225 0.000 1.131 205 R CA 1.219 57.247 56.100 -0.120 0.000 0.955 205 R CB -0.137 30.115 30.300 -0.081 0.000 0.851 205 R HN 0.107 nan 8.270 nan 0.000 0.432 206 I N 0.847 121.273 120.570 -0.240 0.000 2.252 206 I HA -0.238 3.932 4.170 0.001 0.000 0.245 206 I C 1.549 177.403 176.117 -0.438 0.000 1.102 206 I CA 1.201 62.240 61.300 -0.435 0.000 1.385 206 I CB -0.305 37.425 38.000 -0.450 0.000 1.064 206 I HN 0.181 nan 8.210 nan 0.000 0.414 207 D N 0.929 121.188 120.400 -0.236 0.000 2.123 207 D HA -0.194 4.447 4.640 0.001 0.000 0.196 207 D C 2.093 178.269 176.300 -0.206 0.000 0.992 207 D CA 1.222 55.123 54.000 -0.166 0.000 0.833 207 D CB -0.251 40.519 40.800 -0.049 0.000 0.954 207 D HN 0.373 nan 8.370 nan 0.000 0.455 208 E N -0.047 120.035 120.200 -0.196 0.000 2.085 208 E HA -0.131 4.219 4.350 0.001 0.000 0.194 208 E C 2.302 178.756 176.600 -0.243 0.000 0.994 208 E CA 0.531 56.823 56.400 -0.180 0.000 0.801 208 E CB -0.092 29.518 29.700 -0.150 0.000 0.743 208 E HN 0.289 nan 8.360 nan 0.000 0.453 209 L N 0.448 121.438 121.223 -0.389 0.000 2.109 209 L HA -0.145 4.195 4.340 0.001 0.000 0.207 209 L C 2.383 179.005 176.870 -0.413 0.000 1.086 209 L CA 0.696 55.236 54.840 -0.500 0.000 0.760 209 L CB -0.228 41.218 42.059 -1.020 0.000 0.910 209 L HN 0.138 nan 8.230 nan 0.000 0.437 210 I N -0.217 120.102 120.570 -0.419 0.000 2.202 210 I HA -0.269 3.902 4.170 0.001 0.000 0.242 210 I C 2.386 178.395 176.117 -0.180 0.000 1.091 210 I CA 1.386 62.530 61.300 -0.260 0.000 1.368 210 I CB -0.223 37.566 38.000 -0.352 0.000 1.058 210 I HN 0.248 nan 8.210 nan 0.000 0.410 211 E N 0.469 120.565 120.200 -0.175 0.000 2.110 211 E HA -0.190 4.161 4.350 0.001 0.000 0.193 211 E C 2.220 178.766 176.600 -0.091 0.000 0.988 211 E CA 1.716 58.051 56.400 -0.107 0.000 0.804 211 E CB -0.082 29.562 29.700 -0.092 0.000 0.745 211 E HN 0.531 nan 8.360 nan 0.000 0.458 212 S N -0.804 114.830 115.700 -0.111 0.000 2.470 212 S HA 0.098 4.569 4.470 0.001 0.000 0.225 212 S C 1.810 176.356 174.600 -0.089 0.000 1.006 212 S CA 0.389 58.535 58.200 -0.090 0.000 0.934 212 S CB 0.250 63.395 63.200 -0.092 0.000 0.778 212 S HN 0.368 nan 8.310 nan 0.000 0.517 213 G N 1.636 110.375 108.800 -0.103 0.000 2.168 213 G HA2 -0.256 3.705 3.960 0.001 0.000 0.257 213 G HA3 -0.256 3.705 3.960 0.001 0.000 0.257 213 G C -0.043 174.825 174.900 -0.053 0.000 0.997 213 G CA 0.235 45.274 45.100 -0.102 0.000 0.708 213 G HN 0.465 nan 8.290 nan 0.000 0.520 214 K N 1.026 121.401 120.400 -0.042 0.000 2.436 214 K HA 0.202 4.523 4.320 0.001 0.000 0.282 214 K C 0.539 177.174 176.600 0.059 0.000 1.044 214 K CA 0.378 56.660 56.287 -0.009 0.000 1.028 214 K CB 0.520 33.004 32.500 -0.026 0.000 0.919 214 K HN 0.616 nan 8.250 nan 0.000 0.474 215 E N 2.944 123.178 120.200 0.057 0.000 3.406 215 E HA 0.108 4.459 4.350 0.001 0.000 0.210 215 E C -0.634 176.022 176.600 0.094 0.000 1.167 215 E CA -0.206 56.251 56.400 0.095 0.000 1.132 215 E CB 0.799 30.531 29.700 0.053 0.000 1.309 215 E HN 0.422 nan 8.360 nan 0.000 0.424 216 E N -0.177 120.090 120.200 0.112 0.000 2.319 216 E HA 0.369 4.719 4.350 0.001 0.000 0.268 216 E C 0.814 177.498 176.600 0.141 0.000 1.050 216 E CA -0.166 56.286 56.400 0.086 0.000 0.878 216 E CB 1.193 30.917 29.700 0.040 0.000 1.066 216 E HN 0.539 nan 8.360 nan 0.000 0.406 217 G N 1.679 110.533 108.800 0.090 0.000 2.136 217 G HA2 -0.269 3.692 3.960 0.001 0.000 0.242 217 G HA3 -0.269 3.692 3.960 0.001 0.000 0.242 217 G C -0.100 174.943 174.900 0.238 0.000 0.989 217 G CA 0.217 45.381 45.100 0.106 0.000 0.682 217 G HN 0.332 nan 8.290 nan 0.000 0.522 218 M N -0.879 118.818 119.600 0.162 0.000 2.531 218 M HA 0.628 5.109 4.480 0.001 0.000 0.286 218 M C -0.360 175.983 176.300 0.072 0.000 1.232 218 M CA -0.852 54.524 55.300 0.128 0.000 0.877 218 M CB 2.810 35.472 32.600 0.105 0.000 1.726 218 M HN 0.245 nan 8.290 nan 0.000 0.463 219 K N 1.849 122.283 120.400 0.056 0.000 2.508 219 K HA 0.712 5.033 4.320 0.001 0.000 0.260 219 K C -1.939 174.678 176.600 0.029 0.000 0.949 219 K CA -0.666 55.643 56.287 0.036 0.000 0.834 219 K CB 2.037 34.557 32.500 0.032 0.000 1.365 219 K HN 0.735 nan 8.250 nan 0.000 0.437 220 I N 2.072 122.654 120.570 0.021 0.000 2.472 220 I HA 0.291 4.462 4.170 0.001 0.000 0.290 220 I C -0.315 175.810 176.117 0.013 0.000 1.016 220 I CA -0.182 61.129 61.300 0.017 0.000 1.348 220 I CB 1.342 39.350 38.000 0.013 0.000 1.417 220 I HN 0.716 nan 8.210 nan 0.000 0.521 221 D N 4.472 124.878 120.400 0.011 0.000 2.583 221 D HA 0.458 5.098 4.640 0.001 0.000 0.248 221 D C -1.241 175.059 176.300 0.001 0.000 1.209 221 D CA -0.516 53.487 54.000 0.006 0.000 0.848 221 D CB 1.684 42.489 40.800 0.007 0.000 1.431 221 D HN 0.256 nan 8.370 nan 0.000 0.436 222 L N 1.904 123.126 121.223 -0.002 0.000 2.290 222 L HA 0.477 4.818 4.340 0.001 0.000 0.284 222 L C -0.179 176.684 176.870 -0.013 0.000 1.078 222 L CA -0.493 54.343 54.840 -0.007 0.000 0.815 222 L CB 0.763 42.819 42.059 -0.005 0.000 1.162 222 L HN 0.310 nan 8.230 nan 0.000 0.435 223 I N 2.324 122.881 120.570 -0.023 0.000 2.404 223 I HA 0.171 4.342 4.170 0.001 0.000 0.293 223 I C -0.050 176.046 176.117 -0.035 0.000 0.992 223 I CA -0.750 60.532 61.300 -0.029 0.000 1.149 223 I CB 1.829 39.805 38.000 -0.040 0.000 1.315 223 I HN 0.483 nan 8.210 nan 0.000 0.446 224 D N 5.079 125.463 120.400 -0.025 0.000 2.520 224 D HA 0.114 4.755 4.640 0.001 0.000 0.243 224 D C 1.184 177.465 176.300 -0.031 0.000 1.160 224 D CA 1.690 55.677 54.000 -0.021 0.000 0.877 224 D CB 0.618 41.412 40.800 -0.011 0.000 1.150 224 D HN 0.853 nan 8.370 nan 0.000 0.494 225 G N 3.918 112.697 108.800 -0.034 0.000 2.184 225 G HA2 -0.325 3.636 3.960 0.001 0.000 0.264 225 G HA3 -0.325 3.636 3.960 0.001 0.000 0.264 225 G C 0.961 175.793 174.900 -0.114 0.000 0.975 225 G CA 0.720 45.793 45.100 -0.046 0.000 0.642 225 G HN 0.594 nan 8.290 nan 0.000 0.536 226 K N -0.696 119.627 120.400 -0.128 0.000 2.491 226 K HA 0.464 4.784 4.320 0.001 0.000 0.211 226 K C 1.545 178.053 176.600 -0.154 0.000 1.210 226 K CA 0.488 56.648 56.287 -0.211 0.000 1.003 226 K CB 1.473 33.841 32.500 -0.219 0.000 1.009 226 K HN 1.364 nan 8.250 nan 0.000 0.577 227 G N 2.403 111.151 108.800 -0.087 0.000 2.520 227 G HA2 -0.284 3.677 3.960 0.001 0.000 0.248 227 G HA3 -0.284 3.677 3.960 0.001 0.000 0.248 227 G C -0.777 174.102 174.900 -0.035 0.000 1.161 227 G CA -0.483 44.587 45.100 -0.050 0.000 0.946 227 G HN 0.175 nan 8.290 nan 0.000 0.565 228 R N 0.621 121.111 120.500 -0.015 0.000 2.531 228 R HA 0.566 4.907 4.340 0.001 0.000 0.273 228 R C 0.637 176.934 176.300 -0.005 0.000 1.070 228 R CA 0.473 56.572 56.100 -0.001 0.000 1.112 228 R CB 1.056 31.369 30.300 0.022 0.000 1.049 228 R HN 1.152 nan 8.270 nan 0.000 0.508 229 G N -0.099 108.703 108.800 0.002 0.000 2.687 229 G HA2 0.494 4.455 3.960 0.001 0.000 0.291 229 G HA3 0.494 4.455 3.960 0.001 0.000 0.291 229 G C -1.634 173.277 174.900 0.020 0.000 1.420 229 G CA -0.521 44.583 45.100 0.007 0.000 0.796 229 G HN 0.349 nan 8.290 nan 0.000 0.485 230 V N 0.738 120.669 119.914 0.027 0.000 2.448 230 V HA 0.525 4.645 4.120 0.001 0.000 0.295 230 V C -0.262 175.845 176.094 0.020 0.000 1.025 230 V CA -0.503 61.814 62.300 0.027 0.000 0.859 230 V CB 1.300 33.142 31.823 0.032 0.000 0.988 230 V HN 0.568 nan 8.190 nan 0.000 0.431 231 I N 3.360 123.947 120.570 0.028 0.000 2.441 231 I HA 0.644 4.814 4.170 0.001 0.000 0.295 231 I C 0.644 176.801 176.117 0.068 0.000 0.994 231 I CA -0.689 60.632 61.300 0.036 0.000 1.144 231 I CB 1.936 39.954 38.000 0.031 0.000 1.314 231 I HN 0.700 nan 8.210 nan 0.000 0.445 232 A N 3.183 126.059 122.820 0.093 0.000 2.450 232 A HA 0.327 4.647 4.320 0.001 0.000 0.255 232 A C 0.925 178.597 177.584 0.146 0.000 1.096 232 A CA 0.000 52.157 52.037 0.200 0.000 0.778 232 A CB -0.005 19.162 19.000 0.279 0.000 1.031 232 A HN 0.868 nan 8.150 nan 0.000 0.494 233 T N -0.999 113.640 114.554 0.142 0.000 3.069 233 T HA 0.282 4.633 4.350 0.001 0.000 0.252 233 T C 0.321 175.036 174.700 0.024 0.000 1.053 233 T CA 0.337 62.477 62.100 0.066 0.000 0.964 233 T CB -0.520 68.377 68.868 0.047 0.000 1.005 233 T HN 0.856 nan 8.240 nan 0.000 0.532 234 K N 0.172 120.577 120.400 0.008 0.000 2.509 234 K HA 0.511 4.832 4.320 0.001 0.000 0.266 234 K C -1.130 175.414 176.600 -0.092 0.000 0.987 234 K CA -1.110 55.120 56.287 -0.094 0.000 0.868 234 K CB 1.566 33.934 32.500 -0.221 0.000 1.421 234 K HN 0.020 nan 8.250 nan 0.000 0.444 235 Q N 1.073 120.813 119.800 -0.099 0.000 2.332 235 Q HA 0.233 4.573 4.340 0.001 0.000 0.263 235 Q C -1.509 174.397 176.000 -0.157 0.000 0.979 235 Q CA -0.264 55.520 55.803 -0.031 0.000 0.885 235 Q CB 0.462 29.192 28.738 -0.014 0.000 1.218 235 Q HN 0.479 nan 8.270 nan 0.000 0.405 236 F N 1.156 121.111 119.950 0.008 0.000 2.480 236 F HA 0.384 4.911 4.527 -0.001 0.000 0.329 236 F C 0.199 176.005 175.800 0.010 0.000 1.091 236 F CA -0.616 57.390 58.000 0.010 0.000 0.972 236 F CB 2.171 41.174 39.000 0.006 0.000 1.150 236 F HN 0.423 nan 8.300 nan 0.000 0.467 237 S N 1.867 117.671 115.700 0.173 0.000 2.617 237 S HA 0.386 4.857 4.470 0.001 0.000 0.283 237 S C -0.165 174.503 174.600 0.114 0.000 1.189 237 S CA -0.860 57.405 58.200 0.108 0.000 1.036 237 S CB 1.226 64.464 63.200 0.062 0.000 1.014 237 S HN 0.574 nan 8.310 nan 0.000 0.522 238 R N 0.641 121.187 120.500 0.078 0.000 2.523 238 R HA 0.201 4.542 4.340 0.001 0.000 0.281 238 R C 1.278 177.615 176.300 0.062 0.000 0.969 238 R CA 1.494 57.631 56.100 0.061 0.000 1.093 238 R CB -0.491 29.836 30.300 0.045 0.000 0.917 238 R HN 1.021 nan 8.270 nan 0.000 0.408 239 G N 2.954 111.788 108.800 0.058 0.000 2.241 239 G HA2 -0.246 3.715 3.960 0.001 0.000 0.244 239 G HA3 -0.246 3.715 3.960 0.001 0.000 0.244 239 G C -0.284 174.666 174.900 0.084 0.000 0.998 239 G CA 0.215 45.350 45.100 0.059 0.000 0.621 239 G HN 0.682 nan 8.290 nan 0.000 0.519 240 D N 0.143 120.613 120.400 0.116 0.000 2.414 240 D HA 0.402 5.043 4.640 0.001 0.000 0.242 240 D C 0.531 176.940 176.300 0.181 0.000 1.129 240 D CA -0.312 53.796 54.000 0.179 0.000 0.885 240 D CB 0.386 41.354 40.800 0.280 0.000 1.198 240 D HN 0.197 nan 8.370 nan 0.000 0.437 241 F N 2.295 122.278 119.950 0.055 0.000 2.538 241 F HA 0.040 4.568 4.527 0.001 0.000 0.371 241 F C 0.789 176.632 175.800 0.072 0.000 1.087 241 F CA -0.007 58.001 58.000 0.013 0.000 1.250 241 F CB 0.564 39.549 39.000 -0.025 0.000 1.110 241 F HN 0.087 nan 8.300 nan 0.000 0.570 242 V N 5.588 125.118 119.914 -0.641 0.000 2.735 242 V HA 0.256 4.377 4.120 0.001 0.000 0.234 242 V C -0.025 175.677 176.094 -0.652 0.000 1.121 242 V CA 0.687 62.668 62.300 -0.532 0.000 1.160 242 V CB 0.653 32.112 31.823 -0.605 0.000 0.908 242 V HN 0.645 nan 8.190 nan 0.000 0.495 243 V N -0.584 118.720 119.914 -1.017 0.000 3.236 243 V HA 0.372 4.493 4.120 0.001 0.000 0.287 243 V C -1.643 174.162 176.094 -0.482 0.000 1.491 243 V CA -0.741 61.212 62.300 -0.579 0.000 1.037 243 V CB 2.245 33.935 31.823 -0.221 0.000 1.160 243 V HN 0.539 nan 8.190 nan 0.000 0.453 244 E N 2.393 122.556 120.200 -0.063 0.000 2.313 244 E HA 0.293 4.644 4.350 0.001 0.000 0.272 244 E C -1.524 175.110 176.600 0.058 0.000 1.038 244 E CA -0.538 55.896 56.400 0.056 0.000 0.863 244 E CB 1.138 30.961 29.700 0.204 0.000 1.060 244 E HN 0.668 nan 8.360 nan 0.000 0.402 245 Y N 5.275 125.548 120.300 -0.044 0.000 2.627 245 Y HA 0.083 4.633 4.550 0.001 0.000 0.347 245 Y C -0.621 175.315 175.900 0.060 0.000 1.099 245 Y CA -0.209 57.892 58.100 0.001 0.000 1.408 245 Y CB -0.110 38.322 38.460 -0.047 0.000 1.247 245 Y HN 0.487 nan 8.280 nan 0.000 0.506 246 H N 4.198 123.153 119.070 -0.191 0.000 2.473 246 H HA 0.616 5.172 4.556 0.001 0.000 0.327 246 H C -0.046 175.190 175.328 -0.153 0.000 1.105 246 H CA 0.415 56.405 56.048 -0.097 0.000 1.280 246 H CB 1.332 31.055 29.762 -0.065 0.000 1.450 246 H HN 0.896 nan 8.280 nan 0.000 0.492 247 G N 3.198 111.767 108.800 -0.384 0.000 2.500 247 G HA2 0.030 3.991 3.960 0.001 0.000 0.299 247 G HA3 0.030 3.991 3.960 0.001 0.000 0.299 247 G C -1.488 173.268 174.900 -0.239 0.000 1.242 247 G CA -0.635 44.329 45.100 -0.227 0.000 0.859 247 G HN 0.639 nan 8.290 nan 0.000 0.481 248 D N 0.214 120.557 120.400 -0.096 0.000 2.232 248 D HA 0.433 5.074 4.640 0.001 0.000 0.242 248 D C -0.389 175.896 176.300 -0.024 0.000 1.093 248 D CA -0.548 53.412 54.000 -0.066 0.000 0.845 248 D CB 2.174 42.962 40.800 -0.020 0.000 1.124 248 D HN 0.359 nan 8.370 nan 0.000 0.467 249 L N 3.684 124.882 121.223 -0.042 0.000 2.313 249 L HA 0.367 4.708 4.340 0.001 0.000 0.282 249 L C -0.306 176.581 176.870 0.028 0.000 1.092 249 L CA -0.152 54.685 54.840 -0.005 0.000 0.831 249 L CB -0.061 41.957 42.059 -0.069 0.000 1.159 249 L HN 0.524 nan 8.230 nan 0.000 0.442 250 I N 0.695 121.307 120.570 0.070 0.000 3.074 250 I HA 0.640 4.810 4.170 0.001 0.000 0.310 250 I C -0.627 175.578 176.117 0.147 0.000 1.153 250 I CA -0.975 60.377 61.300 0.087 0.000 0.993 250 I CB 2.091 40.119 38.000 0.046 0.000 1.237 250 I HN 0.475 nan 8.210 nan 0.000 0.443 251 E N 1.318 121.586 120.200 0.114 0.000 2.292 251 E HA 0.324 4.675 4.350 0.001 0.000 0.258 251 E C 0.684 177.267 176.600 -0.029 0.000 1.115 251 E CA -0.566 55.841 56.400 0.012 0.000 0.929 251 E CB 2.292 31.984 29.700 -0.014 0.000 1.161 251 E HN 0.670 nan 8.360 nan 0.000 0.453 252 I N 0.912 121.430 120.570 -0.086 0.000 2.208 252 I HA -0.300 3.871 4.170 0.001 0.000 0.245 252 I C 2.204 178.341 176.117 0.033 0.000 1.097 252 I CA 1.944 63.252 61.300 0.014 0.000 1.363 252 I CB -0.102 37.878 38.000 -0.033 0.000 1.051 252 I HN 0.723 nan 8.210 nan 0.000 0.413 253 T N -2.553 111.998 114.554 -0.005 0.000 2.777 253 T HA -0.245 4.106 4.350 0.001 0.000 0.266 253 T C 1.855 176.561 174.700 0.010 0.000 1.040 253 T CA 1.461 63.561 62.100 0.000 0.000 1.141 253 T CB -0.582 68.279 68.868 -0.012 0.000 0.868 253 T HN 0.440 nan 8.240 nan 0.000 0.444 254 D N 1.818 122.224 120.400 0.010 0.000 2.117 254 D HA -0.057 4.584 4.640 0.001 0.000 0.198 254 D C 2.420 178.728 176.300 0.014 0.000 0.982 254 D CA 1.333 55.337 54.000 0.007 0.000 0.828 254 D CB -0.312 40.495 40.800 0.011 0.000 0.967 254 D HN 0.496 nan 8.370 nan 0.000 0.464 255 A N 1.268 124.114 122.820 0.043 0.000 1.883 255 A HA -0.205 4.116 4.320 0.001 0.000 0.217 255 A C 2.232 179.892 177.584 0.126 0.000 1.186 255 A CA 1.589 53.671 52.037 0.075 0.000 0.624 255 A CB -0.459 18.588 19.000 0.077 0.000 0.822 255 A HN 0.206 nan 8.150 nan 0.000 0.444 256 K N -0.191 120.285 120.400 0.127 0.000 2.063 256 K HA -0.163 4.157 4.320 0.001 0.000 0.208 256 K C 2.118 178.733 176.600 0.025 0.000 1.048 256 K CA 1.721 58.060 56.287 0.088 0.000 0.928 256 K CB -0.205 32.323 32.500 0.046 0.000 0.713 256 K HN 0.454 nan 8.250 nan 0.000 0.442 257 K N 0.534 120.930 120.400 -0.006 0.000 2.032 257 K HA -0.158 4.162 4.320 0.001 0.000 0.209 257 K C 2.248 178.781 176.600 -0.113 0.000 1.048 257 K CA 1.399 57.658 56.287 -0.046 0.000 0.927 257 K CB -0.125 32.348 32.500 -0.045 0.000 0.712 257 K HN 0.126 nan 8.250 nan 0.000 0.441 258 R N 0.870 121.276 120.500 -0.156 0.000 2.066 258 R HA -0.120 4.221 4.340 0.001 0.000 0.232 258 R C 2.309 178.360 176.300 -0.415 0.000 1.131 258 R CA 1.175 57.028 56.100 -0.413 0.000 0.955 258 R CB -0.185 29.911 30.300 -0.340 0.000 0.851 258 R HN 0.315 nan 8.270 nan 0.000 0.432 259 E N 0.353 120.524 120.200 -0.048 0.000 2.209 259 E HA -0.183 4.168 4.350 0.001 0.000 0.196 259 E C 1.762 178.406 176.600 0.073 0.000 0.993 259 E CA 1.065 57.545 56.400 0.132 0.000 0.819 259 E CB 0.069 29.892 29.700 0.205 0.000 0.745 259 E HN 0.372 nan 8.360 nan 0.000 0.477 260 A N 0.438 123.257 122.820 -0.002 0.000 1.930 260 A HA -0.047 4.274 4.320 0.001 0.000 0.215 260 A C 2.081 179.656 177.584 -0.016 0.000 1.176 260 A CA 0.482 52.520 52.037 0.002 0.000 0.632 260 A CB -0.319 18.674 19.000 -0.011 0.000 0.819 260 A HN 0.200 nan 8.150 nan 0.000 0.445 261 L N -1.789 119.374 121.223 -0.100 0.000 2.056 261 L HA -0.178 4.163 4.340 0.001 0.000 0.207 261 L C 2.540 179.410 176.870 -0.000 0.000 1.078 261 L CA 1.361 56.141 54.840 -0.099 0.000 0.749 261 L CB -0.690 41.250 42.059 -0.199 0.000 0.901 261 L HN 0.527 nan 8.230 nan 0.000 0.433 262 Y N -0.281 120.052 120.300 0.054 0.000 2.224 262 Y HA -0.233 4.318 4.550 0.002 0.000 0.289 262 Y C 2.676 178.613 175.900 0.060 0.000 1.146 262 Y CA 0.334 58.472 58.100 0.063 0.000 1.182 262 Y CB -0.288 38.220 38.460 0.081 0.000 0.983 262 Y HN 0.192 nan 8.280 nan 0.000 0.524 263 A N 0.159 123.100 122.820 0.202 0.000 2.019 263 A HA -0.222 4.099 4.320 0.001 0.000 0.219 263 A C 1.869 179.512 177.584 0.099 0.000 1.164 263 A CA 1.370 53.487 52.037 0.133 0.000 0.644 263 A CB -0.505 18.554 19.000 0.098 0.000 0.805 263 A HN 0.536 nan 8.150 nan 0.000 0.449 264 Q N -1.008 118.846 119.800 0.089 0.000 2.444 264 Q HA 0.020 4.361 4.340 0.001 0.000 0.206 264 Q C -0.574 175.471 176.000 0.074 0.000 0.948 264 Q CA 0.427 56.270 55.803 0.066 0.000 0.946 264 Q CB 0.053 28.820 28.738 0.047 0.000 1.027 264 Q HN 0.632 nan 8.270 nan 0.000 0.513 265 D N -0.273 120.188 120.400 0.101 0.000 2.389 265 D HA 0.168 4.809 4.640 0.001 0.000 0.256 265 D C -2.097 174.259 176.300 0.092 0.000 1.239 265 D CA -2.127 51.931 54.000 0.096 0.000 0.925 265 D CB 1.415 42.286 40.800 0.118 0.000 1.145 265 D HN -0.229 nan 8.370 nan 0.000 0.542 266 P HA -0.078 nan 4.420 nan 0.000 0.223 266 P C 0.929 178.269 177.300 0.066 0.000 1.144 266 P CA 0.621 63.762 63.100 0.068 0.000 0.783 266 P CB 0.359 32.092 31.700 0.055 0.000 0.771 267 S N -1.809 113.930 115.700 0.064 0.000 2.453 267 S HA -0.009 4.462 4.470 0.001 0.000 0.231 267 S C 0.916 175.557 174.600 0.068 0.000 1.005 267 S CA 0.866 59.101 58.200 0.059 0.000 0.949 267 S CB -0.707 62.524 63.200 0.051 0.000 0.774 267 S HN 0.229 nan 8.310 nan 0.000 0.510 268 T N 2.205 116.805 114.554 0.076 0.000 2.806 268 T HA 0.536 4.886 4.350 0.001 0.000 0.290 268 T C 0.706 175.453 174.700 0.078 0.000 0.966 268 T CA -0.466 61.675 62.100 0.068 0.000 1.060 268 T CB 1.514 70.413 68.868 0.052 0.000 0.927 268 T HN 0.263 nan 8.240 nan 0.000 0.485 269 G N 0.418 109.304 108.800 0.143 0.000 2.525 269 G HA2 0.384 4.345 3.960 0.001 0.000 0.287 269 G HA3 0.384 4.345 3.960 0.001 0.000 0.287 269 G C -0.558 174.278 174.900 -0.107 0.000 1.350 269 G CA -0.571 44.540 45.100 0.019 0.000 1.039 269 G HN 0.813 nan 8.290 nan 0.000 0.513 270 C N 0.037 119.107 119.300 -0.384 0.000 2.225 270 C HA 0.465 4.926 4.460 0.001 0.000 0.323 270 C C -0.506 174.206 174.990 -0.465 0.000 1.164 270 C CA -0.497 58.357 59.018 -0.273 0.000 1.565 270 C CB -1.634 25.997 27.740 -0.181 0.000 2.124 270 C HN 0.657 nan 8.230 nan 0.000 0.461 271 Y N 1.145 121.425 120.300 -0.034 0.000 2.719 271 Y HA 0.317 4.868 4.550 0.001 0.000 0.251 271 Y C 0.726 176.696 175.900 0.115 0.000 1.159 271 Y CA -0.492 57.632 58.100 0.040 0.000 1.166 271 Y CB 0.080 38.541 38.460 0.002 0.000 1.219 271 Y HN 0.490 nan 8.280 nan 0.000 0.551 272 M N 0.749 120.440 119.600 0.150 0.000 2.180 272 M HA 0.199 4.680 4.480 0.001 0.000 0.358 272 M C -1.074 175.247 176.300 0.035 0.000 1.233 272 M CA -0.117 55.239 55.300 0.095 0.000 1.114 272 M CB 0.481 33.120 32.600 0.064 0.000 1.594 272 M HN 0.328 nan 8.290 nan 0.000 0.467 273 Y N 3.021 123.260 120.300 -0.102 0.000 2.426 273 Y HA 0.375 4.925 4.550 0.001 0.000 0.325 273 Y C -1.248 174.652 175.900 -0.001 0.000 0.989 273 Y CA -0.893 57.142 58.100 -0.109 0.000 1.284 273 Y CB 1.009 39.246 38.460 -0.372 0.000 1.104 273 Y HN 0.533 nan 8.280 nan 0.000 0.481 274 Y N 5.865 126.411 120.300 0.410 0.000 2.301 274 Y HA 0.429 4.979 4.550 0.001 0.000 0.325 274 Y C -0.322 175.823 175.900 0.408 0.000 1.203 274 Y CA -0.297 57.973 58.100 0.283 0.000 1.255 274 Y CB 0.871 39.410 38.460 0.132 0.000 1.232 274 Y HN 0.524 nan 8.280 nan 0.000 0.501 275 F N -1.617 118.504 119.950 0.285 0.000 2.741 275 F HA 0.579 5.107 4.527 0.002 0.000 0.311 275 F C -1.811 174.121 175.800 0.220 0.000 1.149 275 F CA -1.477 56.644 58.000 0.203 0.000 0.930 275 F CB 1.324 40.380 39.000 0.093 0.000 1.312 275 F HN 0.326 nan 8.300 nan 0.000 0.450 276 Q N 1.446 121.445 119.800 0.332 0.000 2.256 276 Q HA 0.524 4.865 4.340 0.001 0.000 0.257 276 Q C -2.055 174.226 176.000 0.469 0.000 0.936 276 Q CA -0.947 55.000 55.803 0.240 0.000 0.903 276 Q CB 2.664 31.501 28.738 0.165 0.000 1.263 276 Q HN 0.688 nan 8.270 nan 0.000 0.440 277 Y N 2.213 122.666 120.300 0.254 0.000 2.399 277 Y HA 0.207 4.758 4.550 0.001 0.000 0.327 277 Y C -0.742 175.300 175.900 0.236 0.000 1.111 277 Y CA -0.928 57.349 58.100 0.296 0.000 1.047 277 Y CB 0.862 39.569 38.460 0.411 0.000 1.259 277 Y HN 0.715 nan 8.280 nan 0.000 0.434 278 L N 5.532 126.571 121.223 -0.308 0.000 3.660 278 L HA -0.372 3.969 4.340 0.001 0.000 0.440 278 L C 0.597 177.424 176.870 -0.072 0.000 1.262 278 L CA 1.183 55.858 54.840 -0.275 0.000 0.837 278 L CB -2.058 39.738 42.059 -0.439 0.000 1.689 278 L HN 0.861 nan 8.230 nan 0.000 0.890 279 S N -2.570 113.114 115.700 -0.027 0.000 3.382 279 S HA -0.184 4.287 4.470 0.001 0.000 0.293 279 S C 0.338 174.915 174.600 -0.038 0.000 1.262 279 S CA 1.935 60.122 58.200 -0.021 0.000 0.969 279 S CB -0.680 62.502 63.200 -0.029 0.000 1.136 279 S HN 0.710 nan 8.310 nan 0.000 0.635 280 K N 0.036 120.410 120.400 -0.043 0.000 2.480 280 K HA 0.577 4.897 4.320 0.001 0.000 0.258 280 K C -0.645 175.781 176.600 -0.290 0.000 0.990 280 K CA -0.770 55.398 56.287 -0.198 0.000 0.857 280 K CB 1.657 33.969 32.500 -0.314 0.000 1.384 280 K HN 0.007 nan 8.250 nan 0.000 0.446 281 T N 1.567 115.871 114.554 -0.416 0.000 2.767 281 T HA 0.445 4.796 4.350 0.001 0.000 0.284 281 T C -1.054 173.244 174.700 -0.669 0.000 0.973 281 T CA -0.340 61.545 62.100 -0.360 0.000 0.996 281 T CB 0.147 68.927 68.868 -0.147 0.000 0.927 281 T HN 0.259 nan 8.240 nan 0.000 0.456 282 Y N 0.394 120.428 120.300 -0.442 0.000 2.659 282 Y HA 0.701 5.252 4.550 0.001 0.000 0.333 282 Y C 0.234 175.817 175.900 -0.528 0.000 1.064 282 Y CA -1.141 56.636 58.100 -0.537 0.000 1.141 282 Y CB 1.570 39.568 38.460 -0.771 0.000 1.316 282 Y HN 0.698 nan 8.280 nan 0.000 0.509 283 C N 1.061 120.287 119.300 -0.122 0.000 2.701 283 C HA 0.738 5.198 4.460 0.001 0.000 0.336 283 C C -1.347 173.687 174.990 0.074 0.000 1.123 283 C CA -0.626 58.306 59.018 -0.143 0.000 1.326 283 C CB 0.203 27.663 27.740 -0.465 0.000 1.833 283 C HN 0.578 nan 8.230 nan 0.000 0.473 284 V N 5.483 125.517 119.914 0.199 0.000 2.368 284 V HA 0.282 4.403 4.120 0.001 0.000 0.266 284 V C 0.005 176.225 176.094 0.209 0.000 1.045 284 V CA 0.207 62.633 62.300 0.210 0.000 0.899 284 V CB 1.131 33.132 31.823 0.296 0.000 1.006 284 V HN 0.858 nan 8.190 nan 0.000 0.470 285 D N 4.967 125.443 120.400 0.125 0.000 2.380 285 D HA 0.440 5.081 4.640 0.001 0.000 0.230 285 D C 0.447 176.802 176.300 0.093 0.000 1.154 285 D CA -0.344 53.739 54.000 0.137 0.000 0.859 285 D CB 1.678 42.560 40.800 0.136 0.000 1.045 285 D HN 0.577 nan 8.370 nan 0.000 0.495 286 A N 3.376 126.267 122.820 0.119 0.000 2.708 286 A HA 0.121 4.442 4.320 0.001 0.000 0.293 286 A C 1.626 179.069 177.584 -0.234 0.000 1.303 286 A CA -0.266 51.730 52.037 -0.069 0.000 0.949 286 A CB -0.054 18.828 19.000 -0.197 0.000 1.121 286 A HN 0.552 nan 8.150 nan 0.000 0.542 287 T N -0.328 114.124 114.554 -0.169 0.000 2.821 287 T HA -0.078 4.273 4.350 0.001 0.000 0.267 287 T C 1.253 175.721 174.700 -0.388 0.000 1.046 287 T CA 0.802 62.703 62.100 -0.332 0.000 1.139 287 T CB -0.362 68.209 68.868 -0.495 0.000 0.871 287 T HN 0.538 nan 8.240 nan 0.000 0.454 288 R N 2.140 122.500 120.500 -0.233 0.000 2.537 288 R HA 0.032 4.373 4.340 0.001 0.000 0.280 288 R C -0.417 175.748 176.300 -0.224 0.000 1.058 288 R CA -0.126 55.871 56.100 -0.172 0.000 1.057 288 R CB 0.348 30.599 30.300 -0.081 0.000 0.973 288 R HN 0.341 nan 8.270 nan 0.000 0.438 289 E N 2.803 122.895 120.200 -0.180 0.000 2.351 289 E HA 0.028 4.379 4.350 0.001 0.000 0.266 289 E C 0.095 176.628 176.600 -0.111 0.000 1.031 289 E CA 0.350 56.651 56.400 -0.164 0.000 0.911 289 E CB 1.201 30.836 29.700 -0.108 0.000 0.986 289 E HN 0.705 nan 8.360 nan 0.000 0.446 290 T N -0.704 113.782 114.554 -0.114 0.000 2.669 290 T HA 0.245 4.595 4.350 0.001 0.000 0.283 290 T C 0.874 175.535 174.700 -0.064 0.000 1.019 290 T CA -0.794 61.264 62.100 -0.072 0.000 1.039 290 T CB 0.677 69.511 68.868 -0.056 0.000 1.374 290 T HN 0.346 nan 8.240 nan 0.000 0.523 291 N N -0.292 118.379 118.700 -0.049 0.000 2.412 291 N HA -0.004 4.737 4.740 0.001 0.000 0.184 291 N C -0.021 175.459 175.510 -0.049 0.000 1.101 291 N CA -0.288 52.736 53.050 -0.044 0.000 0.881 291 N CB -0.121 38.343 38.487 -0.038 0.000 0.969 291 N HN 0.292 nan 8.380 nan 0.000 0.459 292 R N 1.143 121.606 120.500 -0.061 0.000 2.491 292 R HA 0.201 4.542 4.340 0.001 0.000 0.283 292 R C 1.376 177.640 176.300 -0.060 0.000 1.072 292 R CA -0.239 55.821 56.100 -0.066 0.000 1.048 292 R CB 0.899 31.162 30.300 -0.062 0.000 0.983 292 R HN 0.213 nan 8.270 nan 0.000 0.450 293 L N 1.453 122.652 121.223 -0.040 0.000 2.375 293 L HA 0.070 4.410 4.340 0.001 0.000 0.215 293 L C 2.181 179.048 176.870 -0.006 0.000 1.108 293 L CA 0.902 55.732 54.840 -0.017 0.000 0.830 293 L CB -0.261 41.797 42.059 -0.001 0.000 0.959 293 L HN 0.810 nan 8.230 nan 0.000 0.457 294 G N 1.668 110.447 108.800 -0.036 0.000 2.440 294 G HA2 -0.285 3.676 3.960 0.001 0.000 0.218 294 G HA3 -0.285 3.676 3.960 0.001 0.000 0.218 294 G C 1.635 176.568 174.900 0.055 0.000 1.154 294 G CA 0.833 45.933 45.100 0.000 0.000 0.767 294 G HN 0.499 nan 8.290 nan 0.000 0.552 295 R N 0.161 120.581 120.500 -0.133 0.000 2.285 295 R HA 0.186 4.527 4.340 0.001 0.000 0.213 295 R C 1.664 178.108 176.300 0.240 0.000 1.068 295 R CA 0.749 56.827 56.100 -0.036 0.000 1.004 295 R CB -0.385 29.782 30.300 -0.222 0.000 0.873 295 R HN 0.395 nan 8.270 nan 0.000 0.467 296 L N 1.006 122.327 121.223 0.163 0.000 2.640 296 L HA 0.326 4.667 4.340 0.001 0.000 0.230 296 L C 0.550 177.524 176.870 0.173 0.000 1.123 296 L CA -0.348 54.594 54.840 0.169 0.000 0.900 296 L CB 0.183 42.295 42.059 0.089 0.000 1.146 296 L HN 0.089 nan 8.230 nan 0.000 0.484 297 I N 0.980 121.698 120.570 0.247 0.000 2.496 297 I HA 0.018 4.188 4.170 0.001 0.000 0.285 297 I C 0.326 176.611 176.117 0.281 0.000 1.080 297 I CA -0.057 61.404 61.300 0.267 0.000 1.404 297 I CB 0.429 38.658 38.000 0.382 0.000 1.403 297 I HN 0.188 nan 8.210 nan 0.000 0.539 298 N N 3.764 122.522 118.700 0.096 0.000 2.379 298 N HA 0.148 4.889 4.740 0.001 0.000 0.260 298 N C -0.513 174.811 175.510 -0.309 0.000 1.254 298 N CA -0.405 52.595 53.050 -0.083 0.000 0.958 298 N CB 0.507 38.887 38.487 -0.178 0.000 1.208 298 N HN 0.535 nan 8.380 nan 0.000 0.532 299 H N -1.096 117.497 119.070 -0.795 0.000 2.467 299 H HA 0.480 5.037 4.556 0.002 0.000 0.331 299 H C -0.901 174.196 175.328 -0.386 0.000 1.120 299 H CA -0.127 55.362 56.048 -0.931 0.000 1.270 299 H CB 0.760 29.733 29.762 -1.315 0.000 1.466 299 H HN 0.310 nan 8.280 nan 0.000 0.504 300 S N 2.943 118.064 115.700 -0.964 0.000 2.533 300 S HA 0.219 4.690 4.470 0.001 0.000 0.271 300 S C 0.104 174.305 174.600 -0.665 0.000 1.143 300 S CA -0.898 56.881 58.200 -0.702 0.000 0.891 300 S CB 1.235 64.270 63.200 -0.274 0.000 1.105 300 S HN 0.852 nan 8.310 nan 0.000 0.468 301 K N 1.043 121.212 120.400 -0.385 0.000 2.432 301 K HA 0.080 4.401 4.320 0.001 0.000 0.196 301 K C 0.429 176.986 176.600 -0.070 0.000 1.038 301 K CA 0.865 57.071 56.287 -0.135 0.000 0.986 301 K CB -0.234 32.270 32.500 0.006 0.000 0.782 301 K HN 0.686 nan 8.250 nan 0.000 0.485 302 C N -1.213 118.038 119.300 -0.082 0.000 3.290 302 C HA 0.542 5.003 4.460 0.001 0.000 0.206 302 C C 0.850 175.812 174.990 -0.048 0.000 1.639 302 C CA -1.544 57.449 59.018 -0.042 0.000 1.408 302 C CB -0.524 27.200 27.740 -0.026 0.000 2.197 302 C HN 0.229 nan 8.230 nan 0.000 0.508 303 G N 2.117 110.885 108.800 -0.053 0.000 2.531 303 G HA2 0.447 4.408 3.960 0.001 0.000 0.253 303 G HA3 0.447 4.408 3.960 0.001 0.000 0.253 303 G C 0.531 175.427 174.900 -0.006 0.000 1.439 303 G CA 0.138 45.216 45.100 -0.038 0.000 1.056 303 G HN 0.639 nan 8.290 nan 0.000 0.555 304 N N -2.561 116.142 118.700 0.004 0.000 2.143 304 N HA 0.180 4.920 4.740 0.001 0.000 0.222 304 N C -0.365 175.139 175.510 -0.010 0.000 1.264 304 N CA -0.320 52.730 53.050 -0.002 0.000 0.897 304 N CB 0.145 38.626 38.487 -0.010 0.000 1.092 304 N HN 0.322 nan 8.380 nan 0.000 0.516 305 C N 0.023 119.333 119.300 0.018 0.000 2.779 305 C HA 0.665 5.126 4.460 0.001 0.000 0.314 305 C C -0.886 174.131 174.990 0.046 0.000 1.231 305 C CA -0.779 58.236 59.018 -0.005 0.000 1.652 305 C CB 1.862 29.582 27.740 -0.033 0.000 2.198 305 C HN 0.456 nan 8.230 nan 0.000 0.483 306 Q N 0.665 120.460 119.800 -0.008 0.000 2.347 306 Q HA 0.498 4.839 4.340 0.001 0.000 0.271 306 Q C -1.102 174.864 176.000 -0.057 0.000 1.064 306 Q CA -0.073 55.740 55.803 0.017 0.000 0.800 306 Q CB 1.835 30.586 28.738 0.022 0.000 1.304 306 Q HN 0.802 nan 8.270 nan 0.000 0.438 307 T N 4.027 118.555 114.554 -0.044 0.000 2.856 307 T HA 0.417 4.768 4.350 0.001 0.000 0.292 307 T C -0.648 174.007 174.700 -0.075 0.000 0.980 307 T CA -0.510 61.515 62.100 -0.125 0.000 1.091 307 T CB 0.640 69.442 68.868 -0.110 0.000 0.936 307 T HN 0.290 nan 8.240 nan 0.000 0.503 308 K N 2.015 122.352 120.400 -0.105 0.000 2.375 308 K HA 0.463 4.784 4.320 0.001 0.000 0.249 308 K C -1.013 175.529 176.600 -0.096 0.000 0.942 308 K CA -1.074 55.181 56.287 -0.053 0.000 0.806 308 K CB 2.570 35.072 32.500 0.004 0.000 1.227 308 K HN 0.359 nan 8.250 nan 0.000 0.430 309 L N 2.360 123.538 121.223 -0.076 0.000 2.281 309 L HA 0.265 4.605 4.340 0.001 0.000 0.285 309 L C -0.799 176.067 176.870 -0.007 0.000 1.074 309 L CA 0.093 54.857 54.840 -0.127 0.000 0.817 309 L CB 0.047 42.051 42.059 -0.092 0.000 1.168 309 L HN 0.588 nan 8.230 nan 0.000 0.434 310 H N 4.094 123.110 119.070 -0.090 0.000 2.762 310 H HA 0.401 4.958 4.556 0.001 0.000 0.310 310 H C -1.122 174.207 175.328 0.001 0.000 1.004 310 H CA -0.746 55.291 56.048 -0.019 0.000 1.267 310 H CB 0.669 30.433 29.762 0.004 0.000 1.437 310 H HN 0.760 nan 8.280 nan 0.000 0.498 311 D N 5.220 125.485 120.400 -0.224 0.000 2.210 311 D HA 0.185 4.826 4.640 0.001 0.000 0.249 311 D C -0.198 176.059 176.300 -0.072 0.000 1.062 311 D CA -0.465 53.478 54.000 -0.096 0.000 0.891 311 D CB 1.948 42.739 40.800 -0.015 0.000 1.186 311 D HN 0.468 nan 8.370 nan 0.000 0.432 312 I N 1.400 122.020 120.570 0.084 0.000 2.448 312 I HA 0.053 4.224 4.170 0.001 0.000 0.281 312 I C -0.517 175.643 176.117 0.071 0.000 1.027 312 I CA -0.674 60.671 61.300 0.075 0.000 1.111 312 I CB 1.026 39.088 38.000 0.104 0.000 1.236 312 I HN 0.309 nan 8.210 nan 0.000 0.452 313 D N 5.048 125.474 120.400 0.044 0.000 2.772 313 D HA -0.189 4.451 4.640 0.001 0.000 0.233 313 D C 1.091 177.429 176.300 0.062 0.000 1.143 313 D CA 1.562 55.590 54.000 0.046 0.000 0.700 313 D CB -1.088 39.737 40.800 0.042 0.000 1.076 313 D HN 1.134 nan 8.370 nan 0.000 0.430 314 G N -2.119 106.736 108.800 0.091 0.000 2.176 314 G HA2 -0.278 3.683 3.960 0.001 0.000 0.253 314 G HA3 -0.278 3.683 3.960 0.001 0.000 0.253 314 G C 0.262 175.236 174.900 0.124 0.000 0.979 314 G CA 0.223 45.416 45.100 0.154 0.000 0.641 314 G HN 0.640 nan 8.290 nan 0.000 0.530 315 V N 3.033 122.956 119.914 0.015 0.000 2.357 315 V HA 0.540 4.661 4.120 0.001 0.000 0.284 315 V C -1.632 174.291 176.094 -0.285 0.000 1.018 315 V CA -1.580 60.643 62.300 -0.128 0.000 0.841 315 V CB 1.968 33.749 31.823 -0.070 0.000 0.991 315 V HN 0.218 nan 8.190 nan 0.000 0.437 316 P HA 0.354 nan 4.420 nan 0.000 0.284 316 P C -1.016 175.924 177.300 -0.601 0.000 1.253 316 P CA -0.148 62.564 63.100 -0.646 0.000 0.800 316 P CB 0.926 32.073 31.700 -0.922 0.000 0.961 317 H N 1.789 120.684 119.070 -0.291 0.000 2.717 317 H HA 0.342 4.898 4.556 0.001 0.000 0.366 317 H C -0.563 174.584 175.328 -0.302 0.000 1.132 317 H CA -0.859 55.062 56.048 -0.211 0.000 1.180 317 H CB 1.816 31.552 29.762 -0.043 0.000 1.678 317 H HN 0.235 nan 8.280 nan 0.000 0.537 318 L N 4.340 125.420 121.223 -0.239 0.000 2.264 318 L HA 0.364 4.704 4.340 0.001 0.000 0.289 318 L C 0.382 177.167 176.870 -0.142 0.000 1.044 318 L CA -0.276 54.361 54.840 -0.338 0.000 0.807 318 L CB 0.321 42.039 42.059 -0.569 0.000 1.192 318 L HN 0.489 nan 8.230 nan 0.000 0.425 319 I N 1.044 121.530 120.570 -0.140 0.000 2.785 319 I HA 0.605 4.776 4.170 0.001 0.000 0.302 319 I C -1.068 174.906 176.117 -0.238 0.000 1.069 319 I CA -0.953 60.264 61.300 -0.138 0.000 1.045 319 I CB 2.153 40.143 38.000 -0.016 0.000 1.236 319 I HN 0.250 nan 8.210 nan 0.000 0.429 320 L N 5.296 126.307 121.223 -0.353 0.000 2.282 320 L HA 0.549 4.890 4.340 0.001 0.000 0.288 320 L C -0.559 176.093 176.870 -0.363 0.000 1.033 320 L CA -0.715 53.917 54.840 -0.347 0.000 0.807 320 L CB 1.629 43.468 42.059 -0.367 0.000 1.209 320 L HN 0.457 nan 8.230 nan 0.000 0.423 321 I N 2.438 122.879 120.570 -0.215 0.000 2.530 321 I HA 0.406 4.576 4.170 0.001 0.000 0.297 321 I C 0.487 176.540 176.117 -0.106 0.000 1.011 321 I CA -0.645 60.573 61.300 -0.136 0.000 1.107 321 I CB 1.948 39.920 38.000 -0.047 0.000 1.285 321 I HN 0.572 nan 8.210 nan 0.000 0.436 322 A N 3.710 126.484 122.820 -0.077 0.000 2.492 322 A HA 0.275 4.596 4.320 0.001 0.000 0.254 322 A C 1.095 178.676 177.584 -0.005 0.000 1.091 322 A CA 0.162 52.169 52.037 -0.050 0.000 0.768 322 A CB 0.090 19.094 19.000 0.006 0.000 1.028 322 A HN 0.868 nan 8.150 nan 0.000 0.498 323 S N 2.030 117.728 115.700 -0.003 0.000 2.528 323 S HA 0.177 4.648 4.470 0.001 0.000 0.219 323 S C 0.671 175.283 174.600 0.021 0.000 0.985 323 S CA 0.310 58.518 58.200 0.014 0.000 0.914 323 S CB -0.227 62.983 63.200 0.017 0.000 0.776 323 S HN 0.994 nan 8.310 nan 0.000 0.526 324 R N -0.775 119.740 120.500 0.024 0.000 2.741 324 R HA 0.448 4.789 4.340 0.001 0.000 0.274 324 R C -2.262 174.066 176.300 0.047 0.000 1.029 324 R CA -0.967 55.152 56.100 0.032 0.000 0.880 324 R CB -0.221 30.094 30.300 0.025 0.000 1.264 324 R HN -0.112 nan 8.270 nan 0.000 0.465 325 D N 0.999 121.429 120.400 0.051 0.000 2.455 325 D HA 0.237 4.877 4.640 0.001 0.000 0.241 325 D C -0.184 176.161 176.300 0.074 0.000 1.138 325 D CA 0.455 54.497 54.000 0.070 0.000 0.877 325 D CB 0.634 41.466 40.800 0.053 0.000 1.187 325 D HN 0.302 nan 8.370 nan 0.000 0.451 326 I N 1.663 122.305 120.570 0.119 0.000 2.406 326 I HA 0.379 4.550 4.170 0.001 0.000 0.290 326 I C 0.353 176.551 176.117 0.134 0.000 0.999 326 I CA -0.963 60.407 61.300 0.117 0.000 1.124 326 I CB 1.695 39.772 38.000 0.129 0.000 1.289 326 I HN 0.286 nan 8.210 nan 0.000 0.441 327 A N 4.883 127.755 122.820 0.087 0.000 2.371 327 A HA 0.715 5.036 4.320 0.001 0.000 0.257 327 A C 0.486 178.121 177.584 0.085 0.000 1.089 327 A CA -0.392 51.687 52.037 0.071 0.000 0.794 327 A CB 0.530 19.556 19.000 0.044 0.000 1.029 327 A HN 0.848 nan 8.150 nan 0.000 0.488 328 A N 0.667 123.526 122.820 0.066 0.000 2.540 328 A HA 0.462 4.782 4.320 0.001 0.000 0.239 328 A C 1.616 179.230 177.584 0.050 0.000 1.061 328 A CA 0.921 52.995 52.037 0.062 0.000 0.758 328 A CB -0.733 18.286 19.000 0.031 0.000 0.991 328 A HN 2.752 nan 8.150 nan 0.000 0.502 329 G N 0.906 109.738 108.800 0.054 0.000 2.217 329 G HA2 -0.230 3.730 3.960 0.001 0.000 0.246 329 G HA3 -0.230 3.730 3.960 0.001 0.000 0.246 329 G C 0.224 175.144 174.900 0.033 0.000 0.990 329 G CA 0.517 45.640 45.100 0.037 0.000 0.627 329 G HN 1.083 nan 8.290 nan 0.000 0.522 330 E N 0.977 121.202 120.200 0.042 0.000 2.331 330 E HA 0.437 4.788 4.350 0.001 0.000 0.272 330 E C 0.246 176.860 176.600 0.022 0.000 1.036 330 E CA -0.523 55.895 56.400 0.029 0.000 0.864 330 E CB 0.457 30.177 29.700 0.033 0.000 1.035 330 E HN 0.375 nan 8.360 nan 0.000 0.408 331 E N 3.889 124.093 120.200 0.007 0.000 2.360 331 E HA 0.058 4.409 4.350 0.001 0.000 0.269 331 E C -0.567 176.028 176.600 -0.008 0.000 1.022 331 E CA -0.307 56.093 56.400 -0.001 0.000 0.887 331 E CB 0.602 30.294 29.700 -0.013 0.000 0.990 331 E HN 0.458 nan 8.360 nan 0.000 0.426 332 L N 5.625 126.842 121.223 -0.010 0.000 2.380 332 L HA 0.316 4.657 4.340 0.001 0.000 0.273 332 L C -0.185 176.700 176.870 0.026 0.000 1.138 332 L CA -0.111 54.719 54.840 -0.016 0.000 0.832 332 L CB 0.285 42.318 42.059 -0.043 0.000 1.124 332 L HN 0.486 nan 8.230 nan 0.000 0.454 333 L N 4.006 125.253 121.223 0.040 0.000 2.472 333 L HA 0.526 4.867 4.340 0.001 0.000 0.260 333 L C -1.144 175.794 176.870 0.114 0.000 0.963 333 L CA -0.783 54.072 54.840 0.024 0.000 0.829 333 L CB 2.170 44.186 42.059 -0.071 0.000 1.348 333 L HN 0.506 nan 8.230 nan 0.000 0.408 334 Y N -1.219 119.075 120.300 -0.010 0.000 2.655 334 Y HA 0.614 5.164 4.550 0.000 0.000 0.336 334 Y C -1.158 174.753 175.900 0.018 0.000 1.154 334 Y CA -1.370 56.745 58.100 0.025 0.000 1.055 334 Y CB 1.232 39.756 38.460 0.106 0.000 1.295 334 Y HN 0.466 nan 8.280 nan 0.000 0.465 335 D N 1.072 121.569 120.400 0.162 0.000 2.336 335 D HA 0.100 4.741 4.640 0.001 0.000 0.249 335 D C 0.235 176.773 176.300 0.397 0.000 1.213 335 D CA 0.020 54.102 54.000 0.136 0.000 0.870 335 D CB 0.290 41.183 40.800 0.154 0.000 1.076 335 D HN 0.578 nan 8.370 nan 0.000 0.483 336 Y N 2.904 123.348 120.300 0.240 0.000 2.315 336 Y HA -0.004 4.547 4.550 0.002 0.000 0.288 336 Y C 2.379 178.275 175.900 -0.007 0.000 1.154 336 Y CA 1.196 59.286 58.100 -0.018 0.000 1.229 336 Y CB -0.574 37.809 38.460 -0.129 0.000 0.980 336 Y HN 0.728 nan 8.280 nan 0.000 0.540 337 G N -0.410 108.532 108.800 0.238 0.000 2.179 337 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 337 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 337 G C 0.057 174.999 174.900 0.069 0.000 0.977 337 G CA 0.314 45.506 45.100 0.153 0.000 0.641 337 G HN 0.388 nan 8.290 nan 0.000 0.533 338 D N 0.294 120.702 120.400 0.013 0.000 2.338 338 D HA 0.411 5.052 4.640 0.001 0.000 0.255 338 D C 1.410 177.668 176.300 -0.070 0.000 1.237 338 D CA -0.258 53.715 54.000 -0.044 0.000 0.883 338 D CB 0.254 41.001 40.800 -0.087 0.000 1.087 338 D HN 0.445 nan 8.370 nan 0.000 0.485 339 R N 1.520 121.994 120.500 -0.044 0.000 2.472 339 R HA 0.088 4.429 4.340 0.001 0.000 0.279 339 R C 0.604 176.871 176.300 -0.054 0.000 0.953 339 R CA -0.304 55.770 56.100 -0.043 0.000 1.088 339 R CB 0.414 30.708 30.300 -0.010 0.000 1.197 339 R HN 0.400 nan 8.270 nan 0.000 0.536 340 S N 0.780 116.443 115.700 -0.063 0.000 2.549 340 S HA 0.067 4.537 4.470 0.001 0.000 0.286 340 S C 1.112 175.671 174.600 -0.069 0.000 1.314 340 S CA -0.460 57.703 58.200 -0.061 0.000 1.062 340 S CB 1.208 64.371 63.200 -0.061 0.000 0.865 340 S HN -0.019 nan 8.310 nan 0.000 0.498 341 K N 2.584 122.949 120.400 -0.058 0.000 2.147 341 K HA -0.065 4.255 4.320 0.001 0.000 0.205 341 K C 2.335 178.893 176.600 -0.069 0.000 1.049 341 K CA 1.487 57.737 56.287 -0.062 0.000 0.936 341 K CB -1.224 31.247 32.500 -0.048 0.000 0.722 341 K HN 0.834 nan 8.250 nan 0.000 0.446 342 A N 0.963 123.747 122.820 -0.061 0.000 1.902 342 A HA -0.123 4.198 4.320 0.001 0.000 0.217 342 A C 2.429 179.973 177.584 -0.065 0.000 1.181 342 A CA 1.951 53.953 52.037 -0.058 0.000 0.623 342 A CB -0.471 18.503 19.000 -0.043 0.000 0.818 342 A HN 0.233 nan 8.150 nan 0.000 0.443 343 S N -0.305 115.357 115.700 -0.063 0.000 2.368 343 S HA -0.045 4.426 4.470 0.001 0.000 0.224 343 S C 1.791 176.318 174.600 -0.121 0.000 1.029 343 S CA 1.311 59.483 58.200 -0.047 0.000 0.988 343 S CB -0.427 62.725 63.200 -0.081 0.000 0.838 343 S HN 0.527 nan 8.310 nan 0.000 0.462 344 I N 1.411 121.882 120.570 -0.165 0.000 2.394 344 I HA -0.174 3.997 4.170 0.001 0.000 0.251 344 I C 2.607 178.601 176.117 -0.204 0.000 1.136 344 I CA 1.082 62.252 61.300 -0.217 0.000 1.425 344 I CB -0.250 37.652 38.000 -0.164 0.000 1.079 344 I HN 0.354 nan 8.210 nan 0.000 0.425 345 E N 1.121 121.227 120.200 -0.156 0.000 2.085 345 E HA -0.258 4.093 4.350 0.001 0.000 0.194 345 E C 2.187 178.666 176.600 -0.202 0.000 0.994 345 E CA 1.538 57.851 56.400 -0.144 0.000 0.801 345 E CB -0.018 29.617 29.700 -0.107 0.000 0.743 345 E HN 0.510 nan 8.360 nan 0.000 0.453 346 A N -0.295 122.358 122.820 -0.278 0.000 2.072 346 A HA -0.015 4.306 4.320 0.001 0.000 0.216 346 A C 0.371 177.477 177.584 -0.796 0.000 1.156 346 A CA 0.489 52.237 52.037 -0.482 0.000 0.701 346 A CB 0.128 18.818 19.000 -0.517 0.000 0.816 346 A HN 0.282 nan 8.150 nan 0.000 0.458 347 H N -0.715 118.140 119.070 -0.358 0.000 2.607 347 H HA 0.189 4.746 4.556 0.001 0.000 0.248 347 H C -2.244 172.550 175.328 -0.889 0.000 1.355 347 H CA -1.482 54.137 56.048 -0.715 0.000 1.524 347 H CB 0.805 29.922 29.762 -1.075 0.000 1.563 347 H HN 0.275 nan 8.280 nan 0.000 0.509 348 P HA -0.164 nan 4.420 nan 0.000 0.220 348 P C 1.756 178.816 177.300 -0.401 0.000 1.148 348 P CA 1.020 63.938 63.100 -0.304 0.000 0.803 348 P CB -0.092 31.543 31.700 -0.108 0.000 0.782 349 W N -0.134 120.913 121.300 -0.422 0.000 2.538 349 W HA -0.031 4.629 4.660 0.001 0.000 0.254 349 W C 1.289 177.553 176.519 -0.426 0.000 1.249 349 W CA -0.077 56.728 57.345 -0.900 0.000 1.253 349 W CB -1.786 27.294 29.460 -0.633 0.000 1.130 349 W HN -0.111 nan 8.180 nan 0.000 0.618 350 L N 1.259 122.038 121.223 -0.739 0.000 2.353 350 L HA -0.122 4.219 4.340 0.001 0.000 0.220 350 L C 2.554 179.345 176.870 -0.133 0.000 1.133 350 L CA 1.308 55.749 54.840 -0.666 0.000 0.798 350 L CB -0.419 41.169 42.059 -0.786 0.000 0.922 350 L HN -0.085 nan 8.230 nan 0.000 0.445 351 K N -1.595 118.779 120.400 -0.043 0.000 2.361 351 K HA 0.010 4.330 4.320 0.001 0.000 0.196 351 K C 0.512 177.281 176.600 0.282 0.000 1.039 351 K CA -0.007 56.348 56.287 0.113 0.000 1.001 351 K CB 0.109 32.659 32.500 0.084 0.000 0.795 351 K HN 0.258 nan 8.250 nan 0.000 0.495 352 H N 0.000 119.164 119.070 0.156 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.120 56.048 0.120 0.000 1.023 352 H CB 0.000 29.854 29.762 0.154 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496