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 3d36_1_A DATA FIRST_RESID 191 DATA SEQUENCE GPHMVIRXXX XXXXXXLAAS ISHEIRNPLT AARGFIQLIE EQPLAADKRR DATA SEQUENCE QYARIAIEEL DRAEAIITDY LTFAKPAPET PEKLNVKLEI ERVIDILRPL DATA SEQUENCE ANMSCVDIQA TLAPFSVIGE REKFRQCLLN VMKNAIEAMP NGGTLQVYVS DATA SEQUENCE IDNGRVLIRI ADTGVGMTKE QLERLGEPYF TTKGVKGTGL GMMVVYRIIE DATA SEQUENCE SMNGTIRIES EIHKGTTVSI YLPLAS 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 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 191 G C 0.000 174.765 174.900 -0.224 0.000 0.946 191 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 192 P HA 0.504 nan 4.420 nan 0.000 0.276 192 P C -0.771 176.285 177.300 -0.407 0.000 1.244 192 P CA -0.059 62.925 63.100 -0.193 0.000 0.801 192 P CB 1.320 32.965 31.700 -0.092 0.000 1.006 193 H N -0.741 118.336 119.070 0.012 0.000 2.946 193 H HA 0.693 5.249 4.556 0.000 0.000 0.365 193 H C -0.468 174.873 175.328 0.022 0.000 1.197 193 H CA -0.735 55.322 56.048 0.014 0.000 1.131 193 H CB 2.192 31.960 29.762 0.010 0.000 1.849 193 H HN 0.307 nan 8.280 nan 0.000 0.555 194 M N 2.158 121.857 119.600 0.164 0.000 2.371 194 M HA 0.437 4.917 4.480 0.000 0.000 0.287 194 M C -1.749 174.600 176.300 0.081 0.000 1.149 194 M CA -1.051 54.311 55.300 0.103 0.000 0.929 194 M CB 1.925 34.571 32.600 0.076 0.000 1.683 194 M HN 0.476 nan 8.290 nan 0.000 0.470 195 V N 2.436 122.393 119.914 0.072 0.000 2.513 195 V HA 0.713 4.833 4.120 0.000 0.000 0.299 195 V C -0.778 175.337 176.094 0.036 0.000 1.035 195 V CA -0.599 61.728 62.300 0.044 0.000 0.889 195 V CB 1.632 33.480 31.823 0.042 0.000 0.988 195 V HN 0.817 nan 8.190 nan 0.000 0.440 196 I N 4.787 125.358 120.570 0.002 0.000 2.406 196 I HA 0.677 4.847 4.170 0.000 0.000 0.290 196 I C 0.187 176.263 176.117 -0.069 0.000 0.999 196 I CA -0.628 60.666 61.300 -0.011 0.000 1.124 196 I CB 1.641 39.633 38.000 -0.014 0.000 1.289 196 I HN 0.613 nan 8.210 nan 0.000 0.441 208 A N 2.290 125.188 122.820 0.131 0.000 2.316 208 A HA 0.879 5.199 4.320 0.000 0.000 0.284 208 A C 0.383 178.096 177.584 0.216 0.000 1.115 208 A CA 0.237 52.364 52.037 0.150 0.000 0.812 208 A CB 1.216 20.219 19.000 0.006 0.000 1.064 208 A HN 0.854 nan 8.150 nan 0.000 0.489 209 A N 1.740 124.767 122.820 0.344 0.000 2.448 209 A HA 0.503 4.823 4.320 0.000 0.000 0.239 209 A C 1.080 178.798 177.584 0.222 0.000 1.080 209 A CA 0.338 52.565 52.037 0.317 0.000 0.779 209 A CB -0.378 18.904 19.000 0.470 0.000 1.026 209 A HN 2.020 nan 8.150 nan 0.000 0.499 210 S N 0.740 116.548 115.700 0.180 0.000 2.580 210 S HA 0.169 4.639 4.470 0.000 0.000 0.266 210 S C 1.112 175.807 174.600 0.158 0.000 1.354 210 S CA 0.224 58.495 58.200 0.118 0.000 1.008 210 S CB -0.012 63.243 63.200 0.091 0.000 0.898 210 S HN 0.486 nan 8.310 nan 0.000 0.555 211 I N 1.665 122.295 120.570 0.100 0.000 2.208 211 I HA -0.226 3.944 4.170 0.000 0.000 0.245 211 I C 2.908 179.118 176.117 0.155 0.000 1.097 211 I CA 1.679 63.072 61.300 0.155 0.000 1.363 211 I CB -0.781 37.272 38.000 0.088 0.000 1.051 211 I HN 0.927 nan 8.210 nan 0.000 0.413 212 S N -0.298 115.475 115.700 0.122 0.000 2.368 212 S HA -0.294 4.176 4.470 0.000 0.000 0.224 212 S C 2.112 176.798 174.600 0.145 0.000 1.029 212 S CA 1.290 59.557 58.200 0.112 0.000 0.988 212 S CB -0.917 62.337 63.200 0.089 0.000 0.838 212 S HN 0.542 nan 8.310 nan 0.000 0.462 213 H N 0.943 120.055 119.070 0.070 0.000 2.353 213 H HA -0.065 4.491 4.556 0.000 0.000 0.300 213 H C 2.287 177.667 175.328 0.087 0.000 1.090 213 H CA 1.873 57.963 56.048 0.069 0.000 1.327 213 H CB -0.130 29.674 29.762 0.069 0.000 1.383 213 H HN 0.494 nan 8.280 nan 0.000 0.508 214 E N 0.649 120.885 120.200 0.061 0.000 2.110 214 E HA -0.094 4.256 4.350 0.000 0.000 0.193 214 E C 2.285 178.881 176.600 -0.007 0.000 0.988 214 E CA 1.139 57.557 56.400 0.030 0.000 0.804 214 E CB -0.106 29.712 29.700 0.197 0.000 0.745 214 E HN 0.579 nan 8.360 nan 0.000 0.458 215 I N -0.632 119.957 120.570 0.031 0.000 2.585 215 I HA -0.077 4.093 4.170 0.000 0.000 0.254 215 I C 2.302 178.418 176.117 -0.002 0.000 1.129 215 I CA 0.445 61.755 61.300 0.016 0.000 1.455 215 I CB -0.116 37.909 38.000 0.042 0.000 1.111 215 I HN -0.029 nan 8.210 nan 0.000 0.433 216 R N 0.737 121.241 120.500 0.006 0.000 2.115 216 R HA -0.170 4.170 4.340 0.000 0.000 0.230 216 R C 2.044 178.331 176.300 -0.021 0.000 1.111 216 R CA 1.660 57.766 56.100 0.009 0.000 0.976 216 R CB -0.478 29.851 30.300 0.049 0.000 0.870 216 R HN 0.345 nan 8.270 nan 0.000 0.445 217 N N 0.614 119.260 118.700 -0.089 0.000 2.007 217 N HA -0.143 4.598 4.740 0.000 0.000 0.197 217 N C -0.985 174.499 175.510 -0.044 0.000 1.050 217 N CA 1.824 54.810 53.050 -0.106 0.000 0.856 217 N CB -0.585 37.762 38.487 -0.234 0.000 1.050 217 N HN 0.023 nan 8.380 nan 0.000 0.423 218 P HA -0.106 nan 4.420 nan 0.000 0.218 218 P C 1.325 178.631 177.300 0.009 0.000 1.149 218 P CA 1.135 64.231 63.100 -0.006 0.000 0.817 218 P CB -0.065 31.626 31.700 -0.014 0.000 0.785 219 L N -0.879 120.345 121.223 0.001 0.000 2.141 219 L HA -0.088 4.252 4.340 0.000 0.000 0.209 219 L C 2.548 179.421 176.870 0.005 0.000 1.094 219 L CA 1.565 56.409 54.840 0.007 0.000 0.763 219 L CB -1.606 40.456 42.059 0.005 0.000 0.908 219 L HN 0.017 nan 8.230 nan 0.000 0.437 220 T N 0.220 114.773 114.554 -0.001 0.000 2.708 220 T HA -0.186 4.164 4.350 0.000 0.000 0.266 220 T C 2.045 176.730 174.700 -0.024 0.000 1.037 220 T CA 1.519 63.610 62.100 -0.015 0.000 1.146 220 T CB -0.176 68.685 68.868 -0.012 0.000 0.865 220 T HN 0.452 nan 8.240 nan 0.000 0.435 221 A N 1.383 124.212 122.820 0.014 0.000 1.877 221 A HA 0.154 4.474 4.320 0.000 0.000 0.216 221 A C 2.648 180.325 177.584 0.155 0.000 1.186 221 A CA 1.898 53.983 52.037 0.080 0.000 0.620 221 A CB -1.159 17.940 19.000 0.166 0.000 0.822 221 A HN 0.506 nan 8.150 nan 0.000 0.443 222 A N -0.281 122.607 122.820 0.114 0.000 1.883 222 A HA -0.200 4.120 4.320 0.000 0.000 0.217 222 A C 2.274 179.897 177.584 0.065 0.000 1.186 222 A CA 1.857 53.960 52.037 0.110 0.000 0.624 222 A CB -0.555 18.480 19.000 0.059 0.000 0.822 222 A HN 0.563 nan 8.150 nan 0.000 0.444 223 R N -0.640 119.867 120.500 0.012 0.000 2.083 223 R HA -0.129 4.211 4.340 0.000 0.000 0.237 223 R C 2.272 178.530 176.300 -0.069 0.000 1.137 223 R CA 1.734 57.822 56.100 -0.021 0.000 0.951 223 R CB -0.722 29.561 30.300 -0.029 0.000 0.851 223 R HN 0.467 nan 8.270 nan 0.000 0.434 224 G N -0.136 108.579 108.800 -0.141 0.000 2.421 224 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 224 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 224 G C 1.264 175.938 174.900 -0.376 0.000 1.171 224 G CA 0.597 45.519 45.100 -0.295 0.000 0.775 224 G HN 0.319 nan 8.290 nan 0.000 0.543 225 F N 0.605 120.453 119.950 -0.170 0.000 2.234 225 F HA 0.120 4.647 4.527 0.000 0.000 0.299 225 F C 2.571 178.269 175.800 -0.170 0.000 1.087 225 F CA 0.338 58.178 58.000 -0.267 0.000 1.340 225 F CB -0.111 38.791 39.000 -0.165 0.000 1.031 225 F HN 0.051 nan 8.300 nan 0.000 0.500 226 I N -0.061 120.555 120.570 0.077 0.000 2.163 226 I HA -0.350 3.820 4.170 0.000 0.000 0.243 226 I C 2.249 178.375 176.117 0.015 0.000 1.085 226 I CA 1.571 62.904 61.300 0.055 0.000 1.347 226 I CB -0.555 37.468 38.000 0.038 0.000 1.044 226 I HN 0.197 nan 8.210 nan 0.000 0.408 227 Q N 0.183 119.959 119.800 -0.040 0.000 2.291 227 Q HA -0.097 4.243 4.340 0.000 0.000 0.205 227 Q C 2.239 178.203 176.000 -0.059 0.000 0.970 227 Q CA 1.012 56.786 55.803 -0.049 0.000 0.876 227 Q CB 0.027 28.722 28.738 -0.073 0.000 0.935 227 Q HN 0.558 nan 8.270 nan 0.000 0.455 228 L N 0.070 121.213 121.223 -0.132 0.000 2.395 228 L HA -0.077 4.263 4.340 0.000 0.000 0.218 228 L C 1.961 178.905 176.870 0.124 0.000 1.130 228 L CA 0.258 55.008 54.840 -0.149 0.000 0.826 228 L CB -0.175 41.535 42.059 -0.581 0.000 0.941 228 L HN 0.270 nan 8.230 nan 0.000 0.451 229 I N -0.083 120.602 120.570 0.192 0.000 2.151 229 I HA -0.293 3.877 4.170 0.000 0.000 0.243 229 I C 2.183 178.409 176.117 0.181 0.000 1.080 229 I CA 1.253 62.728 61.300 0.292 0.000 1.339 229 I CB -0.224 37.888 38.000 0.187 0.000 1.039 229 I HN 0.244 nan 8.210 nan 0.000 0.409 230 E N 0.322 120.588 120.200 0.109 0.000 2.516 230 E HA -0.167 4.183 4.350 0.000 0.000 0.199 230 E C 1.453 178.099 176.600 0.076 0.000 1.069 230 E CA 0.554 56.998 56.400 0.074 0.000 0.876 230 E CB -0.107 29.620 29.700 0.045 0.000 0.843 230 E HN 0.418 nan 8.360 nan 0.000 0.530 231 E N 0.267 120.533 120.200 0.109 0.000 2.479 231 E HA -0.000 4.350 4.350 0.000 0.000 0.193 231 E C 0.037 176.713 176.600 0.127 0.000 1.049 231 E CA 0.196 56.659 56.400 0.104 0.000 0.870 231 E CB 0.329 30.086 29.700 0.095 0.000 0.944 231 E HN -0.070 nan 8.360 nan 0.000 0.492 232 Q N 0.121 119.999 119.800 0.129 0.000 2.773 232 Q HA 0.166 4.506 4.340 0.000 0.000 0.373 232 Q C -2.052 173.969 176.000 0.035 0.000 0.940 232 Q CA -1.475 54.368 55.803 0.068 0.000 1.015 232 Q CB 1.156 29.905 28.738 0.019 0.000 1.349 232 Q HN 0.260 nan 8.270 nan 0.000 0.413 233 P HA -0.061 nan 4.420 nan 0.000 0.230 233 P C 0.865 178.171 177.300 0.010 0.000 1.158 233 P CA 0.694 63.807 63.100 0.022 0.000 0.769 233 P CB 0.484 32.197 31.700 0.022 0.000 0.807 234 L N -1.642 119.584 121.223 0.005 0.000 2.664 234 L HA 0.340 4.681 4.340 0.000 0.000 0.233 234 L C 0.948 177.810 176.870 -0.013 0.000 1.113 234 L CA -0.118 54.720 54.840 -0.003 0.000 0.896 234 L CB 0.206 42.265 42.059 -0.001 0.000 1.163 234 L HN -0.176 nan 8.230 nan 0.000 0.497 235 A N -0.209 122.598 122.820 -0.022 0.000 2.536 235 A HA 0.663 4.984 4.320 0.000 0.000 0.329 235 A C 0.992 178.543 177.584 -0.055 0.000 1.321 235 A CA 0.004 52.016 52.037 -0.042 0.000 0.804 235 A CB 0.813 19.780 19.000 -0.056 0.000 1.126 235 A HN 0.164 nan 8.150 nan 0.000 0.480 236 A N 1.914 124.710 122.820 -0.041 0.000 1.978 236 A HA -0.159 4.162 4.320 0.000 0.000 0.220 236 A C 1.712 179.259 177.584 -0.062 0.000 1.170 236 A CA 2.133 54.145 52.037 -0.041 0.000 0.636 236 A CB -0.371 18.612 19.000 -0.027 0.000 0.810 236 A HN 0.794 nan 8.150 nan 0.000 0.448 237 D N -0.014 120.343 120.400 -0.071 0.000 2.178 237 D HA -0.158 4.482 4.640 0.000 0.000 0.202 237 D C 1.625 177.839 176.300 -0.143 0.000 0.974 237 D CA 1.531 55.478 54.000 -0.087 0.000 0.841 237 D CB -0.482 40.275 40.800 -0.071 0.000 0.953 237 D HN 0.502 nan 8.370 nan 0.000 0.478 238 K N 0.084 120.369 120.400 -0.191 0.000 2.103 238 K HA 0.073 4.393 4.320 0.000 0.000 0.204 238 K C 2.499 178.798 176.600 -0.502 0.000 1.052 238 K CA 0.455 56.520 56.287 -0.370 0.000 0.945 238 K CB 0.100 32.386 32.500 -0.358 0.000 0.722 238 K HN 0.059 nan 8.250 nan 0.000 0.443 239 R N 0.661 121.013 120.500 -0.247 0.000 2.081 239 R HA -0.113 4.227 4.340 0.000 0.000 0.235 239 R C 2.436 178.710 176.300 -0.044 0.000 1.131 239 R CA 1.285 57.330 56.100 -0.090 0.000 0.960 239 R CB -0.235 30.059 30.300 -0.009 0.000 0.856 239 R HN 0.147 nan 8.270 nan 0.000 0.436 240 R N 1.019 121.477 120.500 -0.071 0.000 2.096 240 R HA -0.187 4.153 4.340 0.000 0.000 0.235 240 R C 2.321 178.590 176.300 -0.052 0.000 1.127 240 R CA 1.681 57.755 56.100 -0.043 0.000 0.968 240 R CB -0.046 30.226 30.300 -0.047 0.000 0.861 240 R HN 0.240 nan 8.270 nan 0.000 0.440 241 Q N -0.781 118.951 119.800 -0.112 0.000 2.084 241 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 241 Q C 1.550 177.527 176.000 -0.038 0.000 0.978 241 Q CA 1.602 57.339 55.803 -0.110 0.000 0.844 241 Q CB -0.111 28.527 28.738 -0.166 0.000 0.898 241 Q HN 0.358 nan 8.270 nan 0.000 0.426 242 Y N -0.062 120.193 120.300 -0.075 0.000 2.128 242 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 242 Y C 2.390 178.267 175.900 -0.038 0.000 1.154 242 Y CA 0.975 59.044 58.100 -0.051 0.000 1.149 242 Y CB -1.191 37.330 38.460 0.102 0.000 0.976 242 Y HN 0.296 nan 8.280 nan 0.000 0.505 243 A N 0.034 122.946 122.820 0.153 0.000 1.902 243 A HA -0.191 4.130 4.320 0.000 0.000 0.217 243 A C 2.396 179.996 177.584 0.027 0.000 1.181 243 A CA 1.554 53.640 52.037 0.083 0.000 0.623 243 A CB -0.569 18.466 19.000 0.058 0.000 0.818 243 A HN 0.392 nan 8.150 nan 0.000 0.443 244 R N -0.639 119.858 120.500 -0.005 0.000 2.081 244 R HA -0.028 4.312 4.340 0.000 0.000 0.235 244 R C 1.981 178.246 176.300 -0.059 0.000 1.131 244 R CA 1.567 57.647 56.100 -0.034 0.000 0.960 244 R CB -0.446 29.826 30.300 -0.047 0.000 0.856 244 R HN 0.578 nan 8.270 nan 0.000 0.436 245 I N 0.430 120.934 120.570 -0.110 0.000 2.202 245 I HA -0.252 3.918 4.170 0.000 0.000 0.242 245 I C 2.613 178.678 176.117 -0.086 0.000 1.091 245 I CA 1.180 62.368 61.300 -0.186 0.000 1.368 245 I CB -0.417 37.279 38.000 -0.506 0.000 1.058 245 I HN 0.187 nan 8.210 nan 0.000 0.410 246 A N 1.153 123.965 122.820 -0.013 0.000 1.883 246 A HA -0.208 4.112 4.320 0.000 0.000 0.217 246 A C 2.304 179.903 177.584 0.025 0.000 1.186 246 A CA 1.710 53.782 52.037 0.059 0.000 0.624 246 A CB -0.912 18.145 19.000 0.093 0.000 0.822 246 A HN 0.386 nan 8.150 nan 0.000 0.444 247 I N -0.812 119.762 120.570 0.008 0.000 2.226 247 I HA -0.260 3.910 4.170 0.000 0.000 0.245 247 I C 2.564 178.674 176.117 -0.012 0.000 1.100 247 I CA 1.758 63.057 61.300 -0.002 0.000 1.374 247 I CB -0.333 37.664 38.000 -0.005 0.000 1.057 247 I HN 0.532 nan 8.210 nan 0.000 0.413 248 E N 0.874 121.061 120.200 -0.023 0.000 2.085 248 E HA -0.256 4.094 4.350 0.000 0.000 0.194 248 E C 2.034 178.622 176.600 -0.021 0.000 0.994 248 E CA 1.314 57.696 56.400 -0.029 0.000 0.801 248 E CB 0.143 29.817 29.700 -0.044 0.000 0.743 248 E HN 0.385 nan 8.360 nan 0.000 0.453 249 E N 0.379 120.574 120.200 -0.009 0.000 2.106 249 E HA -0.150 4.200 4.350 0.000 0.000 0.192 249 E C 2.336 178.935 176.600 -0.001 0.000 0.984 249 E CA 0.608 57.011 56.400 0.003 0.000 0.806 249 E CB -0.178 29.543 29.700 0.036 0.000 0.750 249 E HN 0.403 nan 8.360 nan 0.000 0.458 250 L N 1.217 122.441 121.223 0.001 0.000 2.083 250 L HA -0.195 4.145 4.340 0.000 0.000 0.209 250 L C 1.969 178.830 176.870 -0.016 0.000 1.083 250 L CA 1.084 55.922 54.840 -0.004 0.000 0.752 250 L CB -0.339 41.720 42.059 -0.000 0.000 0.899 250 L HN -0.021 nan 8.230 nan 0.000 0.433 251 D N -0.391 119.997 120.400 -0.020 0.000 2.178 251 D HA -0.174 4.467 4.640 0.000 0.000 0.202 251 D C 2.195 178.473 176.300 -0.036 0.000 0.974 251 D CA 0.792 54.775 54.000 -0.029 0.000 0.841 251 D CB -0.055 40.727 40.800 -0.029 0.000 0.953 251 D HN 0.108 nan 8.370 nan 0.000 0.478 252 R N 1.417 121.897 120.500 -0.033 0.000 2.073 252 R HA -0.056 4.285 4.340 0.000 0.000 0.234 252 R C 1.994 178.265 176.300 -0.048 0.000 1.134 252 R CA 1.902 57.978 56.100 -0.040 0.000 0.952 252 R CB -0.822 29.459 30.300 -0.031 0.000 0.850 252 R HN 0.045 nan 8.270 nan 0.000 0.433 253 A N 0.446 123.244 122.820 -0.036 0.000 1.917 253 A HA -0.243 4.077 4.320 0.000 0.000 0.219 253 A C 2.128 179.685 177.584 -0.045 0.000 1.182 253 A CA 2.014 54.030 52.037 -0.035 0.000 0.633 253 A CB -0.789 18.200 19.000 -0.018 0.000 0.819 253 A HN 0.572 nan 8.150 nan 0.000 0.448 254 E N 0.324 120.498 120.200 -0.044 0.000 2.110 254 E HA -0.043 4.308 4.350 0.000 0.000 0.193 254 E C 1.916 178.474 176.600 -0.069 0.000 0.988 254 E CA 1.648 58.018 56.400 -0.050 0.000 0.804 254 E CB -0.497 29.178 29.700 -0.042 0.000 0.745 254 E HN 0.465 nan 8.360 nan 0.000 0.458 255 A N 0.853 123.627 122.820 -0.077 0.000 1.902 255 A HA -0.118 4.202 4.320 0.000 0.000 0.217 255 A C 2.154 179.647 177.584 -0.152 0.000 1.181 255 A CA 1.507 53.484 52.037 -0.100 0.000 0.623 255 A CB -0.572 18.373 19.000 -0.091 0.000 0.818 255 A HN 0.347 nan 8.150 nan 0.000 0.443 256 I N 0.180 120.647 120.570 -0.171 0.000 2.179 256 I HA -0.229 3.941 4.170 0.000 0.000 0.242 256 I C 2.436 178.418 176.117 -0.225 0.000 1.088 256 I CA 1.225 62.351 61.300 -0.290 0.000 1.357 256 I CB -1.321 36.553 38.000 -0.209 0.000 1.051 256 I HN 0.307 nan 8.210 nan 0.000 0.409 257 I N 0.651 121.163 120.570 -0.097 0.000 2.208 257 I HA -0.320 3.850 4.170 0.000 0.000 0.245 257 I C 2.487 178.574 176.117 -0.049 0.000 1.097 257 I CA 1.641 62.918 61.300 -0.038 0.000 1.363 257 I CB -0.679 37.301 38.000 -0.032 0.000 1.051 257 I HN 0.229 nan 8.210 nan 0.000 0.413 258 T N -0.031 114.473 114.554 -0.083 0.000 2.708 258 T HA -0.188 4.162 4.350 0.000 0.000 0.266 258 T C 1.551 176.217 174.700 -0.057 0.000 1.037 258 T CA 1.585 63.635 62.100 -0.084 0.000 1.146 258 T CB -0.301 68.515 68.868 -0.086 0.000 0.865 258 T HN 0.332 nan 8.240 nan 0.000 0.435 259 D N -0.195 120.143 120.400 -0.103 0.000 2.178 259 D HA -0.015 4.626 4.640 0.000 0.000 0.202 259 D C 1.607 177.993 176.300 0.144 0.000 0.974 259 D CA 1.170 55.126 54.000 -0.074 0.000 0.841 259 D CB -0.030 40.603 40.800 -0.278 0.000 0.953 259 D HN 0.564 nan 8.370 nan 0.000 0.478 260 Y N -0.863 119.437 120.300 0.001 0.000 2.558 260 Y HA 0.246 4.796 4.550 0.000 0.000 0.273 260 Y C 1.588 177.507 175.900 0.032 0.000 1.100 260 Y CA -0.043 58.066 58.100 0.016 0.000 1.276 260 Y CB 1.149 39.615 38.460 0.010 0.000 1.196 260 Y HN -0.212 nan 8.280 nan 0.000 0.527 261 L N -0.886 120.439 121.223 0.171 0.000 3.439 261 L HA 0.180 4.520 4.340 0.000 0.000 0.313 261 L C 1.187 178.060 176.870 0.005 0.000 1.292 261 L CA -0.012 54.887 54.840 0.099 0.000 1.020 261 L CB 0.544 42.655 42.059 0.086 0.000 1.424 261 L HN -0.016 nan 8.230 nan 0.000 0.612 262 T N 0.034 114.552 114.554 -0.060 0.000 2.759 262 T HA -0.089 4.261 4.350 0.000 0.000 0.269 262 T C 1.241 175.628 174.700 -0.521 0.000 1.042 262 T CA 2.027 63.914 62.100 -0.355 0.000 1.140 262 T CB -0.141 68.400 68.868 -0.545 0.000 0.864 262 T HN 0.247 nan 8.240 nan 0.000 0.455 263 F N 0.390 120.353 119.950 0.023 0.000 2.752 263 F HA 0.524 5.051 4.527 0.000 0.000 0.310 263 F C 1.279 177.095 175.800 0.026 0.000 1.097 263 F CA -0.872 57.141 58.000 0.022 0.000 1.238 263 F CB -0.074 38.939 39.000 0.022 0.000 1.061 263 F HN -0.065 nan 8.300 nan 0.000 0.591 264 A N 2.058 124.987 122.820 0.181 0.000 2.566 264 A HA 0.174 4.494 4.320 0.000 0.000 0.245 264 A C 0.236 177.870 177.584 0.083 0.000 1.056 264 A CA 0.269 52.378 52.037 0.120 0.000 0.757 264 A CB -0.190 18.866 19.000 0.092 0.000 0.979 264 A HN 0.325 nan 8.150 nan 0.000 0.508 265 K N 2.829 123.274 120.400 0.075 0.000 2.156 265 K HA 0.477 4.797 4.320 0.000 0.000 0.250 265 K C -2.353 174.272 176.600 0.042 0.000 0.955 265 K CA -1.780 54.539 56.287 0.054 0.000 0.855 265 K CB 1.340 33.873 32.500 0.055 0.000 1.101 265 K HN 0.489 nan 8.250 nan 0.000 0.434 266 P HA 0.156 nan 4.420 nan 0.000 0.226 266 P C -1.469 175.846 177.300 0.024 0.000 1.783 266 P CA -0.020 63.096 63.100 0.026 0.000 0.980 266 P CB 0.032 31.745 31.700 0.022 0.000 1.967 267 A N 1.758 124.593 122.820 0.026 0.000 2.577 267 A HA 0.629 4.949 4.320 0.000 0.000 0.297 267 A C -3.043 174.555 177.584 0.023 0.000 1.060 267 A CA -1.284 50.766 52.037 0.022 0.000 0.697 267 A CB 0.480 19.494 19.000 0.022 0.000 1.281 267 A HN 0.023 nan 8.150 nan 0.000 0.402 268 P HA 0.301 nan 4.420 nan 0.000 0.268 268 P C -0.297 177.014 177.300 0.018 0.000 1.204 268 P CA 0.160 63.270 63.100 0.017 0.000 0.768 268 P CB 0.521 32.228 31.700 0.012 0.000 0.842 269 E N 0.647 120.860 120.200 0.020 0.000 2.349 269 E HA 0.309 4.659 4.350 0.000 0.000 0.265 269 E C -0.045 176.562 176.600 0.013 0.000 1.064 269 E CA -0.276 56.136 56.400 0.020 0.000 0.886 269 E CB 0.702 30.418 29.700 0.026 0.000 1.036 269 E HN 0.483 nan 8.360 nan 0.000 0.413 270 T N -0.198 114.362 114.554 0.010 0.000 2.829 270 T HA 0.443 4.793 4.350 0.000 0.000 0.280 270 T C -2.594 172.104 174.700 -0.002 0.000 0.999 270 T CA -2.370 59.732 62.100 0.003 0.000 0.983 270 T CB 1.390 70.260 68.868 0.002 0.000 0.968 270 T HN 0.081 nan 8.240 nan 0.000 0.446 271 P HA 0.353 nan 4.420 nan 0.000 0.265 271 P C -0.463 176.823 177.300 -0.023 0.000 1.193 271 P CA 0.031 63.120 63.100 -0.019 0.000 0.765 271 P CB 0.445 32.133 31.700 -0.020 0.000 0.823 272 E N 1.072 121.251 120.200 -0.035 0.000 2.390 272 E HA 0.242 4.592 4.350 0.000 0.000 0.277 272 E C -1.016 175.551 176.600 -0.054 0.000 0.939 272 E CA -1.039 55.340 56.400 -0.034 0.000 0.769 272 E CB 1.443 31.129 29.700 -0.023 0.000 1.251 272 E HN 0.140 nan 8.360 nan 0.000 0.450 273 K N 3.893 124.267 120.400 -0.043 0.000 2.336 273 K HA 0.200 4.521 4.320 0.000 0.000 0.290 273 K C -0.926 175.644 176.600 -0.051 0.000 1.067 273 K CA -0.047 56.210 56.287 -0.049 0.000 0.962 273 K CB 0.047 32.530 32.500 -0.029 0.000 1.008 273 K HN 0.387 nan 8.250 nan 0.000 0.467 274 L N 4.196 125.367 121.223 -0.087 0.000 2.272 274 L HA 0.221 4.561 4.340 0.000 0.000 0.289 274 L C 0.345 177.188 176.870 -0.044 0.000 1.032 274 L CA -0.940 53.854 54.840 -0.077 0.000 0.810 274 L CB 1.106 43.068 42.059 -0.162 0.000 1.205 274 L HN 0.577 nan 8.230 nan 0.000 0.422 275 N N 2.654 121.352 118.700 -0.003 0.000 2.400 275 N HA 0.026 4.766 4.740 0.000 0.000 0.267 275 N C 0.836 176.376 175.510 0.050 0.000 1.208 275 N CA 0.067 53.125 53.050 0.013 0.000 0.951 275 N CB 1.438 39.926 38.487 0.002 0.000 1.227 275 N HN 0.432 nan 8.380 nan 0.000 0.488 276 V N 4.505 124.462 119.914 0.071 0.000 2.392 276 V HA -0.243 3.877 4.120 0.000 0.000 0.249 276 V C 2.467 178.615 176.094 0.091 0.000 1.059 276 V CA 1.730 64.123 62.300 0.156 0.000 1.051 276 V CB -0.433 31.489 31.823 0.166 0.000 0.658 276 V HN 0.690 nan 8.190 nan 0.000 0.455 277 K N -0.117 120.290 120.400 0.012 0.000 2.032 277 K HA -0.174 4.147 4.320 0.000 0.000 0.209 277 K C 2.127 178.723 176.600 -0.007 0.000 1.048 277 K CA 1.663 57.935 56.287 -0.025 0.000 0.927 277 K CB -0.214 32.240 32.500 -0.077 0.000 0.712 277 K HN 0.402 nan 8.250 nan 0.000 0.441 278 L N 0.857 122.081 121.223 0.002 0.000 2.056 278 L HA -0.166 4.174 4.340 0.000 0.000 0.207 278 L C 2.505 179.382 176.870 0.013 0.000 1.078 278 L CA 1.016 55.859 54.840 0.006 0.000 0.749 278 L CB -0.432 41.632 42.059 0.007 0.000 0.901 278 L HN 0.236 nan 8.230 nan 0.000 0.433 279 E N 0.359 120.583 120.200 0.039 0.000 2.072 279 E HA -0.173 4.177 4.350 0.000 0.000 0.191 279 E C 2.278 178.848 176.600 -0.051 0.000 0.985 279 E CA 1.227 57.639 56.400 0.020 0.000 0.801 279 E CB -0.199 29.595 29.700 0.158 0.000 0.750 279 E HN 0.526 nan 8.360 nan 0.000 0.452 280 I N 1.183 121.735 120.570 -0.030 0.000 2.179 280 I HA -0.249 3.921 4.170 0.000 0.000 0.242 280 I C 2.337 178.434 176.117 -0.033 0.000 1.088 280 I CA 1.147 62.413 61.300 -0.057 0.000 1.357 280 I CB -0.253 37.728 38.000 -0.031 0.000 1.051 280 I HN 0.076 nan 8.210 nan 0.000 0.409 281 E N 0.532 120.723 120.200 -0.015 0.000 2.118 281 E HA -0.234 4.116 4.350 0.000 0.000 0.195 281 E C 2.362 178.965 176.600 0.005 0.000 0.992 281 E CA 1.097 57.494 56.400 -0.005 0.000 0.804 281 E CB -0.027 29.671 29.700 -0.005 0.000 0.741 281 E HN 0.423 nan 8.360 nan 0.000 0.458 282 R N 0.136 120.640 120.500 0.007 0.000 2.073 282 R HA -0.073 4.267 4.340 0.000 0.000 0.229 282 R C 2.448 178.783 176.300 0.059 0.000 1.120 282 R CA 0.974 57.094 56.100 0.033 0.000 0.967 282 R CB -0.275 30.046 30.300 0.036 0.000 0.862 282 R HN 0.069 nan 8.270 nan 0.000 0.436 283 V N 1.610 121.540 119.914 0.027 0.000 2.343 283 V HA -0.235 3.886 4.120 0.000 0.000 0.247 283 V C 2.302 178.423 176.094 0.044 0.000 1.051 283 V CA 1.655 63.990 62.300 0.059 0.000 1.036 283 V CB -0.384 31.420 31.823 -0.031 0.000 0.654 283 V HN 0.269 nan 8.190 nan 0.000 0.451 284 I N 0.088 120.667 120.570 0.014 0.000 2.179 284 I HA -0.245 3.925 4.170 0.000 0.000 0.242 284 I C 2.317 178.445 176.117 0.018 0.000 1.088 284 I CA 1.653 62.960 61.300 0.011 0.000 1.357 284 I CB -0.517 37.485 38.000 0.003 0.000 1.051 284 I HN 0.317 nan 8.210 nan 0.000 0.409 285 D N 0.932 121.346 120.400 0.023 0.000 2.149 285 D HA -0.164 4.476 4.640 0.000 0.000 0.198 285 D C 2.182 178.497 176.300 0.025 0.000 0.990 285 D CA 1.390 55.404 54.000 0.022 0.000 0.839 285 D CB -0.177 40.638 40.800 0.025 0.000 0.948 285 D HN 0.357 nan 8.370 nan 0.000 0.460 286 I N 0.079 120.673 120.570 0.041 0.000 2.286 286 I HA -0.178 3.992 4.170 0.000 0.000 0.245 286 I C 2.012 178.138 176.117 0.015 0.000 1.104 286 I CA 0.688 62.008 61.300 0.033 0.000 1.397 286 I CB 0.043 38.082 38.000 0.066 0.000 1.072 286 I HN -0.054 nan 8.210 nan 0.000 0.417 287 L N -0.004 121.232 121.223 0.020 0.000 2.591 287 L HA 0.050 4.390 4.340 0.000 0.000 0.228 287 L C 2.429 179.301 176.870 0.003 0.000 1.133 287 L CA 0.148 54.992 54.840 0.008 0.000 0.880 287 L CB -0.395 41.670 42.059 0.011 0.000 1.033 287 L HN 0.162 nan 8.230 nan 0.000 0.450 288 R N 1.186 121.690 120.500 0.005 0.000 2.083 288 R HA -0.166 4.174 4.340 0.000 0.000 0.237 288 R C -0.476 175.824 176.300 -0.001 0.000 1.137 288 R CA 1.733 57.835 56.100 0.003 0.000 0.951 288 R CB -0.928 29.375 30.300 0.005 0.000 0.851 288 R HN 0.242 nan 8.270 nan 0.000 0.434 289 P HA -0.126 nan 4.420 nan 0.000 0.220 289 P C 1.108 178.404 177.300 -0.008 0.000 1.148 289 P CA 0.838 63.935 63.100 -0.006 0.000 0.803 289 P CB 0.004 31.699 31.700 -0.009 0.000 0.782 290 L N -0.727 120.491 121.223 -0.009 0.000 2.156 290 L HA 0.031 4.372 4.340 0.000 0.000 0.208 290 L C 2.231 179.096 176.870 -0.008 0.000 1.095 290 L CA 1.389 56.223 54.840 -0.010 0.000 0.770 290 L CB -1.211 40.840 42.059 -0.013 0.000 0.914 290 L HN -0.132 nan 8.230 nan 0.000 0.439 291 A N -0.633 122.184 122.820 -0.005 0.000 1.898 291 A HA -0.098 4.222 4.320 0.000 0.000 0.216 291 A C 1.158 178.740 177.584 -0.003 0.000 1.181 291 A CA 0.885 52.920 52.037 -0.003 0.000 0.620 291 A CB -0.720 18.280 19.000 -0.000 0.000 0.819 291 A HN 0.523 nan 8.150 nan 0.000 0.442 292 N N -1.363 117.335 118.700 -0.003 0.000 2.444 292 N HA 0.280 5.020 4.740 0.000 0.000 0.255 292 N C 0.700 176.207 175.510 -0.006 0.000 1.255 292 N CA 0.798 53.846 53.050 -0.004 0.000 0.933 292 N CB 0.992 39.477 38.487 -0.004 0.000 1.143 292 N HN 0.494 nan 8.380 nan 0.000 0.453 293 M N -0.459 119.137 119.600 -0.006 0.000 2.916 293 M HA -0.334 4.146 4.480 0.000 0.000 0.184 293 M C 0.389 176.685 176.300 -0.007 0.000 0.640 293 M CA 1.920 57.216 55.300 -0.007 0.000 0.703 293 M CB -1.381 31.214 32.600 -0.009 0.000 2.532 293 M HN 0.595 nan 8.290 nan 0.000 0.278 294 S N -1.004 114.693 115.700 -0.006 0.000 2.554 294 S HA 0.321 4.791 4.470 0.000 0.000 0.226 294 S C 0.634 175.232 174.600 -0.003 0.000 0.980 294 S CA 0.229 58.426 58.200 -0.005 0.000 0.939 294 S CB -0.118 63.078 63.200 -0.006 0.000 0.832 294 S HN 0.841 nan 8.310 nan 0.000 0.486 295 C N 1.177 120.475 119.300 -0.003 0.000 4.300 295 C HA -0.107 4.353 4.460 0.000 0.000 0.304 295 C C 0.377 175.366 174.990 -0.000 0.000 1.367 295 C CA -0.122 58.895 59.018 -0.002 0.000 2.032 295 C CB -3.127 24.613 27.740 -0.002 0.000 1.285 295 C HN 0.573 nan 8.230 nan 0.000 0.737 296 V N 1.152 121.066 119.914 -0.000 0.000 2.370 296 V HA 0.377 4.497 4.120 0.000 0.000 0.279 296 V C 0.242 176.338 176.094 0.002 0.000 1.029 296 V CA 0.182 62.483 62.300 0.001 0.000 0.870 296 V CB 1.832 33.655 31.823 0.001 0.000 0.984 296 V HN 0.480 nan 8.190 nan 0.000 0.451 297 D N 4.863 125.264 120.400 0.003 0.000 2.316 297 D HA 0.346 4.986 4.640 0.000 0.000 0.245 297 D C -0.235 176.068 176.300 0.006 0.000 1.171 297 D CA -0.121 53.881 54.000 0.004 0.000 0.856 297 D CB 0.685 41.487 40.800 0.004 0.000 1.090 297 D HN 0.430 nan 8.370 nan 0.000 0.476 298 I N 3.688 124.262 120.570 0.006 0.000 2.325 298 I HA 0.171 4.341 4.170 0.000 0.000 0.291 298 I C 0.301 176.425 176.117 0.012 0.000 1.019 298 I CA -0.383 60.923 61.300 0.009 0.000 1.302 298 I CB 0.989 38.994 38.000 0.008 0.000 1.401 298 I HN 0.214 nan 8.210 nan 0.000 0.485 299 Q N 5.912 125.722 119.800 0.017 0.000 2.381 299 Q HA 0.609 4.949 4.340 0.000 0.000 0.263 299 Q C -0.700 175.321 176.000 0.035 0.000 1.030 299 Q CA -0.632 55.184 55.803 0.022 0.000 0.772 299 Q CB 2.246 30.997 28.738 0.020 0.000 1.232 299 Q HN 0.786 nan 8.270 nan 0.000 0.476 300 A N 2.538 125.377 122.820 0.032 0.000 2.273 300 A HA 0.503 4.823 4.320 0.000 0.000 0.320 300 A C -0.337 177.273 177.584 0.043 0.000 1.358 300 A CA -0.489 51.569 52.037 0.036 0.000 0.910 300 A CB 0.634 19.643 19.000 0.016 0.000 1.159 300 A HN 0.519 nan 8.150 nan 0.000 0.526 301 T N 4.471 119.074 114.554 0.081 0.000 2.853 301 T HA 0.553 4.903 4.350 0.000 0.000 0.317 301 T C -0.237 174.468 174.700 0.008 0.000 1.059 301 T CA 0.029 62.180 62.100 0.085 0.000 0.954 301 T CB -0.254 68.741 68.868 0.212 0.000 0.994 301 T HN 0.482 nan 8.240 nan 0.000 0.479 302 L N 1.855 123.049 121.223 -0.048 0.000 2.323 302 L HA 0.964 5.304 4.340 0.000 0.000 0.265 302 L C -0.178 176.584 176.870 -0.181 0.000 1.012 302 L CA -1.386 53.390 54.840 -0.107 0.000 0.820 302 L CB 1.895 43.911 42.059 -0.071 0.000 1.334 302 L HN 0.591 nan 8.230 nan 0.000 0.427 303 A N 1.222 123.874 122.820 -0.280 0.000 2.422 303 A HA 0.748 5.068 4.320 0.000 0.000 0.302 303 A C -2.579 174.667 177.584 -0.563 0.000 1.041 303 A CA -1.342 50.384 52.037 -0.517 0.000 0.708 303 A CB 1.540 20.024 19.000 -0.861 0.000 1.257 303 A HN 0.459 nan 8.150 nan 0.000 0.414 304 P HA 0.221 nan 4.420 nan 0.000 0.225 304 P C -0.762 176.400 177.300 -0.230 0.000 1.768 304 P CA 0.114 63.050 63.100 -0.272 0.000 0.943 304 P CB -0.778 30.817 31.700 -0.175 0.000 1.936 305 F N 0.074 120.005 119.950 -0.032 0.000 2.406 305 F HA 0.260 4.787 4.527 0.000 0.000 0.327 305 F C 1.409 177.185 175.800 -0.040 0.000 1.153 305 F CA -0.258 57.720 58.000 -0.036 0.000 1.218 305 F CB 0.383 39.358 39.000 -0.041 0.000 1.215 305 F HN -0.063 nan 8.300 nan 0.000 0.570 306 S N 0.923 116.723 115.700 0.168 0.000 2.501 306 S HA 0.749 5.219 4.470 0.000 0.000 0.301 306 S C -0.692 173.899 174.600 -0.014 0.000 1.096 306 S CA -0.768 57.457 58.200 0.042 0.000 1.063 306 S CB 1.703 64.916 63.200 0.021 0.000 1.042 306 S HN 0.519 nan 8.310 nan 0.000 0.494 307 V N 0.498 120.356 119.914 -0.094 0.000 3.040 307 V HA 0.684 4.804 4.120 0.000 0.000 0.312 307 V C -0.791 175.199 176.094 -0.174 0.000 1.115 307 V CA -1.100 61.110 62.300 -0.150 0.000 0.998 307 V CB 1.377 33.056 31.823 -0.240 0.000 1.042 307 V HN 0.807 nan 8.190 nan 0.000 0.433 308 I N 2.623 123.106 120.570 -0.145 0.000 2.342 308 I HA 0.810 4.980 4.170 0.000 0.000 0.291 308 I C 0.825 176.848 176.117 -0.157 0.000 1.010 308 I CA 0.497 61.723 61.300 -0.124 0.000 1.308 308 I CB 1.014 38.968 38.000 -0.076 0.000 1.400 308 I HN 1.125 nan 8.210 nan 0.000 0.488 309 G N 4.719 113.429 108.800 -0.149 0.000 2.489 309 G HA2 0.380 4.340 3.960 0.000 0.000 0.305 309 G HA3 0.380 4.340 3.960 0.000 0.000 0.305 309 G C -1.765 173.094 174.900 -0.069 0.000 1.311 309 G CA -0.656 44.367 45.100 -0.129 0.000 0.813 309 G HN 0.496 nan 8.290 nan 0.000 0.480 310 E N 0.026 120.214 120.200 -0.019 0.000 2.113 310 E HA 0.364 4.714 4.350 0.000 0.000 0.273 310 E C 1.034 177.661 176.600 0.046 0.000 0.924 310 E CA -0.706 55.701 56.400 0.013 0.000 0.764 310 E CB 2.593 32.308 29.700 0.025 0.000 1.104 310 E HN 0.553 nan 8.360 nan 0.000 0.406 311 R N 3.242 123.763 120.500 0.035 0.000 2.112 311 R HA -0.267 4.073 4.340 0.000 0.000 0.242 311 R C 1.165 177.470 176.300 0.008 0.000 1.137 311 R CA 2.216 58.343 56.100 0.045 0.000 0.944 311 R CB 0.114 30.428 30.300 0.024 0.000 0.857 311 R HN 0.588 nan 8.270 nan 0.000 0.435 312 E N 0.051 120.263 120.200 0.020 0.000 2.051 312 E HA -0.200 4.150 4.350 0.000 0.000 0.192 312 E C 2.071 178.681 176.600 0.017 0.000 0.991 312 E CA 1.725 58.145 56.400 0.033 0.000 0.799 312 E CB -0.023 29.751 29.700 0.123 0.000 0.748 312 E HN 0.377 nan 8.360 nan 0.000 0.449 313 K N 0.125 120.562 120.400 0.061 0.000 2.057 313 K HA -0.152 4.168 4.320 0.000 0.000 0.207 313 K C 2.041 178.688 176.600 0.078 0.000 1.049 313 K CA 1.134 57.467 56.287 0.077 0.000 0.931 313 K CB -0.237 32.311 32.500 0.080 0.000 0.714 313 K HN 0.060 nan 8.250 nan 0.000 0.440 314 F N 2.268 122.166 119.950 -0.086 0.000 2.134 314 F HA -0.118 4.409 4.527 0.000 0.000 0.299 314 F C 2.074 177.768 175.800 -0.176 0.000 1.097 314 F CA 1.333 59.273 58.000 -0.099 0.000 1.264 314 F CB -0.066 38.881 39.000 -0.087 0.000 1.001 314 F HN -0.144 nan 8.300 nan 0.000 0.479 315 R N -0.369 119.883 120.500 -0.414 0.000 2.096 315 R HA -0.212 4.128 4.340 0.000 0.000 0.235 315 R C 2.225 178.158 176.300 -0.610 0.000 1.127 315 R CA 1.562 57.161 56.100 -0.834 0.000 0.968 315 R CB -0.568 28.789 30.300 -1.571 0.000 0.861 315 R HN 0.298 nan 8.270 nan 0.000 0.440 316 Q N 0.637 120.290 119.800 -0.246 0.000 2.050 316 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 316 Q C 2.191 178.216 176.000 0.043 0.000 0.980 316 Q CA 1.911 57.814 55.803 0.166 0.000 0.840 316 Q CB -0.672 28.201 28.738 0.225 0.000 0.898 316 Q HN 0.392 nan 8.270 nan 0.000 0.424 317 C N -0.491 118.781 119.300 -0.047 0.000 2.413 317 C HA -0.122 4.338 4.460 0.000 0.000 0.277 317 C C 2.489 177.404 174.990 -0.125 0.000 1.228 317 C CA 1.106 60.089 59.018 -0.059 0.000 1.731 317 C CB -1.244 26.479 27.740 -0.028 0.000 2.042 317 C HN 0.679 nan 8.230 nan 0.000 0.468 318 L N 0.324 121.379 121.223 -0.279 0.000 2.046 318 L HA -0.131 4.209 4.340 0.000 0.000 0.208 318 L C 2.598 179.398 176.870 -0.116 0.000 1.077 318 L CA 1.651 56.330 54.840 -0.268 0.000 0.747 318 L CB -0.778 41.011 42.059 -0.450 0.000 0.896 318 L HN 0.465 nan 8.230 nan 0.000 0.432 319 L N 0.105 121.302 121.223 -0.042 0.000 2.017 319 L HA -0.231 4.109 4.340 0.000 0.000 0.208 319 L C 2.279 179.163 176.870 0.023 0.000 1.073 319 L CA 1.752 56.627 54.840 0.059 0.000 0.745 319 L CB -0.475 41.726 42.059 0.237 0.000 0.894 319 L HN 0.249 nan 8.230 nan 0.000 0.432 320 N N -0.623 118.087 118.700 0.016 0.000 2.120 320 N HA -0.163 4.577 4.740 0.000 0.000 0.188 320 N C 1.802 177.296 175.510 -0.026 0.000 1.024 320 N CA 1.704 54.750 53.050 -0.006 0.000 0.852 320 N CB -0.597 37.887 38.487 -0.006 0.000 1.003 320 N HN 0.266 nan 8.380 nan 0.000 0.424 321 V N 1.050 120.944 119.914 -0.033 0.000 2.270 321 V HA -0.152 3.968 4.120 0.000 0.000 0.245 321 V C 2.266 178.348 176.094 -0.021 0.000 1.043 321 V CA 1.405 63.688 62.300 -0.029 0.000 1.014 321 V CB -0.406 31.399 31.823 -0.029 0.000 0.645 321 V HN 0.282 nan 8.190 nan 0.000 0.447 322 M N -0.626 118.961 119.600 -0.022 0.000 2.229 322 M HA -0.176 4.304 4.480 0.000 0.000 0.264 322 M C 2.306 178.600 176.300 -0.010 0.000 1.063 322 M CA 1.656 56.947 55.300 -0.014 0.000 1.114 322 M CB -0.324 32.266 32.600 -0.017 0.000 1.387 322 M HN 0.230 nan 8.290 nan 0.000 0.420 323 K N 0.318 120.712 120.400 -0.010 0.000 2.057 323 K HA -0.143 4.177 4.320 0.000 0.000 0.206 323 K C 1.615 178.204 176.600 -0.019 0.000 1.050 323 K CA 1.303 57.582 56.287 -0.013 0.000 0.935 323 K CB 0.078 32.569 32.500 -0.016 0.000 0.715 323 K HN 0.214 nan 8.250 nan 0.000 0.439 324 N N 0.833 119.520 118.700 -0.022 0.000 2.104 324 N HA -0.176 4.564 4.740 0.000 0.000 0.190 324 N C 1.589 177.092 175.510 -0.013 0.000 1.024 324 N CA 1.488 54.525 53.050 -0.022 0.000 0.853 324 N CB -0.411 38.062 38.487 -0.024 0.000 1.008 324 N HN 0.310 nan 8.380 nan 0.000 0.424 325 A N 0.801 123.617 122.820 -0.007 0.000 1.898 325 A HA -0.033 4.287 4.320 0.000 0.000 0.216 325 A C 2.324 179.907 177.584 -0.001 0.000 1.181 325 A CA 0.868 52.905 52.037 -0.001 0.000 0.620 325 A CB -0.567 18.434 19.000 0.002 0.000 0.819 325 A HN 0.229 nan 8.150 nan 0.000 0.442 326 I N -0.528 120.040 120.570 -0.005 0.000 2.252 326 I HA -0.218 3.952 4.170 0.000 0.000 0.245 326 I C 2.313 178.426 176.117 -0.008 0.000 1.102 326 I CA 1.404 62.701 61.300 -0.005 0.000 1.385 326 I CB -0.374 37.623 38.000 -0.007 0.000 1.064 326 I HN 0.380 nan 8.210 nan 0.000 0.414 327 E N 0.875 121.067 120.200 -0.012 0.000 2.268 327 E HA -0.115 4.235 4.350 0.000 0.000 0.195 327 E C 2.144 178.737 176.600 -0.012 0.000 0.995 327 E CA 0.891 57.281 56.400 -0.016 0.000 0.836 327 E CB -0.071 29.613 29.700 -0.025 0.000 0.763 327 E HN 0.493 nan 8.360 nan 0.000 0.491 328 A N 0.472 123.288 122.820 -0.006 0.000 2.167 328 A HA 0.014 4.334 4.320 0.000 0.000 0.214 328 A C 1.285 178.873 177.584 0.008 0.000 1.151 328 A CA 0.516 52.554 52.037 0.001 0.000 0.735 328 A CB -0.019 18.984 19.000 0.005 0.000 0.802 328 A HN 0.109 nan 8.150 nan 0.000 0.467 329 M N 0.551 120.154 119.600 0.004 0.000 2.854 329 M HA 0.200 4.680 4.480 0.000 0.000 0.203 329 M C -1.995 174.307 176.300 0.002 0.000 1.069 329 M CA -1.508 53.795 55.300 0.006 0.000 0.803 329 M CB 1.339 33.943 32.600 0.006 0.000 1.380 329 M HN 0.041 nan 8.290 nan 0.000 0.494 330 P HA -0.117 nan 4.420 nan 0.000 0.217 330 P C -0.313 176.986 177.300 -0.002 0.000 1.150 330 P CA 1.447 64.546 63.100 -0.003 0.000 0.832 330 P CB -0.034 31.664 31.700 -0.003 0.000 0.787 331 N N 0.077 118.778 118.700 0.001 0.000 2.818 331 N HA 0.366 5.106 4.740 0.000 0.000 0.301 331 N C 0.193 175.704 175.510 0.001 0.000 1.821 331 N CA -0.163 52.887 53.050 -0.000 0.000 0.930 331 N CB 0.774 39.260 38.487 -0.001 0.000 1.263 331 N HN 0.120 nan 8.380 nan 0.000 0.487 332 G N -0.931 107.869 108.800 0.001 0.000 2.675 332 G HA2 0.379 4.340 3.960 0.000 0.000 0.686 332 G HA3 0.379 4.340 3.960 0.000 0.000 0.686 332 G C -0.331 174.572 174.900 0.004 0.000 1.215 332 G CA -0.473 44.628 45.100 0.002 0.000 0.777 332 G HN 0.903 nan 8.290 nan 0.000 0.638 333 G N -1.087 107.716 108.800 0.004 0.000 2.323 333 G HA2 0.835 4.795 3.960 0.000 0.000 0.291 333 G HA3 0.835 4.795 3.960 0.000 0.000 0.291 333 G C -0.844 174.059 174.900 0.005 0.000 1.278 333 G CA 0.714 45.818 45.100 0.006 0.000 0.860 333 G HN 1.705 nan 8.290 nan 0.000 0.504 334 T N 0.459 115.016 114.554 0.006 0.000 2.928 334 T HA 0.538 4.888 4.350 0.000 0.000 0.296 334 T C -1.253 173.451 174.700 0.007 0.000 1.000 334 T CA -0.326 61.777 62.100 0.005 0.000 0.989 334 T CB 1.721 70.591 68.868 0.004 0.000 1.005 334 T HN 0.854 nan 8.240 nan 0.000 0.442 335 L N 3.733 124.960 121.223 0.008 0.000 2.287 335 L HA 0.514 4.854 4.340 0.000 0.000 0.287 335 L C -0.507 176.371 176.870 0.015 0.000 1.022 335 L CA -0.033 54.813 54.840 0.010 0.000 0.814 335 L CB 1.076 43.140 42.059 0.008 0.000 1.217 335 L HN 0.595 nan 8.230 nan 0.000 0.420 336 Q N 4.507 124.317 119.800 0.018 0.000 2.333 336 Q HA 0.587 4.927 4.340 0.000 0.000 0.265 336 Q C -1.340 174.690 176.000 0.050 0.000 0.989 336 Q CA -0.781 55.039 55.803 0.030 0.000 0.842 336 Q CB 2.629 31.377 28.738 0.016 0.000 1.262 336 Q HN 0.515 nan 8.270 nan 0.000 0.451 337 V N 3.505 123.459 119.914 0.067 0.000 2.409 337 V HA 0.399 4.519 4.120 0.000 0.000 0.291 337 V C -1.194 174.991 176.094 0.151 0.000 1.020 337 V CA -0.812 61.536 62.300 0.080 0.000 0.848 337 V CB 1.019 32.864 31.823 0.036 0.000 0.990 337 V HN 0.687 nan 8.190 nan 0.000 0.430 338 Y N 4.069 124.368 120.300 -0.001 0.000 2.373 338 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 338 Y C -0.876 175.038 175.900 0.023 0.000 0.979 338 Y CA -0.735 57.371 58.100 0.009 0.000 1.080 338 Y CB 2.033 40.497 38.460 0.008 0.000 1.190 338 Y HN 0.420 nan 8.280 nan 0.000 0.446 339 V N 5.998 125.627 119.914 -0.474 0.000 2.417 339 V HA 0.726 4.846 4.120 0.000 0.000 0.291 339 V C -0.700 175.110 176.094 -0.474 0.000 1.024 339 V CA -0.254 61.853 62.300 -0.321 0.000 0.861 339 V CB 1.278 33.032 31.823 -0.115 0.000 0.985 339 V HN 0.841 nan 8.190 nan 0.000 0.436 340 S N 4.280 119.858 115.700 -0.203 0.000 2.643 340 S HA 0.715 5.185 4.470 0.000 0.000 0.270 340 S C -1.087 173.500 174.600 -0.022 0.000 1.166 340 S CA -0.923 57.251 58.200 -0.044 0.000 0.815 340 S CB 1.468 64.593 63.200 -0.125 0.000 1.139 340 S HN 0.406 nan 8.310 nan 0.000 0.472 341 I N 1.787 122.307 120.570 -0.083 0.000 2.325 341 I HA 0.359 4.529 4.170 0.000 0.000 0.291 341 I C -0.436 175.667 176.117 -0.024 0.000 1.019 341 I CA -0.107 61.086 61.300 -0.179 0.000 1.302 341 I CB 0.839 38.670 38.000 -0.282 0.000 1.401 341 I HN 0.641 nan 8.210 nan 0.000 0.485 342 D N 7.202 127.619 120.400 0.029 0.000 2.453 342 D HA 0.175 4.815 4.640 0.000 0.000 0.238 342 D C -0.390 175.954 176.300 0.073 0.000 1.088 342 D CA -0.451 53.615 54.000 0.110 0.000 0.854 342 D CB 0.590 41.550 40.800 0.267 0.000 1.076 342 D HN 0.616 nan 8.370 nan 0.000 0.533 343 N N 2.751 121.469 118.700 0.030 0.000 2.688 343 N HA -0.251 4.489 4.740 0.000 0.000 0.258 343 N C 0.939 176.439 175.510 -0.017 0.000 1.016 343 N CA 0.777 53.828 53.050 0.000 0.000 0.747 343 N CB -0.782 37.700 38.487 -0.007 0.000 0.895 343 N HN 0.781 nan 8.380 nan 0.000 0.543 344 G N -1.278 107.500 108.800 -0.035 0.000 2.195 344 G HA2 -0.341 3.619 3.960 0.000 0.000 0.246 344 G HA3 -0.341 3.619 3.960 0.000 0.000 0.246 344 G C 0.073 174.935 174.900 -0.064 0.000 0.984 344 G CA 0.422 45.490 45.100 -0.053 0.000 0.633 344 G HN 0.510 nan 8.290 nan 0.000 0.525 345 R N -0.489 119.988 120.500 -0.039 0.000 2.807 345 R HA 0.585 4.925 4.340 0.000 0.000 0.276 345 R C -0.278 175.999 176.300 -0.038 0.000 0.979 345 R CA -0.876 55.213 56.100 -0.019 0.000 0.928 345 R CB 2.302 32.637 30.300 0.059 0.000 1.191 345 R HN 0.069 nan 8.270 nan 0.000 0.471 346 V N 3.402 123.279 119.914 -0.061 0.000 2.479 346 V HA 0.035 4.156 4.120 0.000 0.000 0.281 346 V C -0.080 176.006 176.094 -0.014 0.000 1.031 346 V CA -0.096 62.161 62.300 -0.072 0.000 1.038 346 V CB 0.570 32.375 31.823 -0.029 0.000 0.981 346 V HN 0.410 nan 8.190 nan 0.000 0.478 347 L N 8.089 129.284 121.223 -0.047 0.000 2.287 347 L HA 0.625 4.965 4.340 0.000 0.000 0.287 347 L C -0.452 176.354 176.870 -0.107 0.000 1.022 347 L CA 0.227 54.969 54.840 -0.163 0.000 0.814 347 L CB 1.048 43.012 42.059 -0.159 0.000 1.217 347 L HN 0.529 nan 8.230 nan 0.000 0.420 348 I N 6.012 126.509 120.570 -0.121 0.000 2.355 348 I HA 0.478 4.648 4.170 0.000 0.000 0.288 348 I C -0.301 175.780 176.117 -0.060 0.000 0.999 348 I CA -0.578 60.697 61.300 -0.041 0.000 1.163 348 I CB 0.938 38.952 38.000 0.023 0.000 1.316 348 I HN 0.643 nan 8.210 nan 0.000 0.454 349 R N 6.745 127.254 120.500 0.015 0.000 2.562 349 R HA 0.739 5.079 4.340 0.000 0.000 0.298 349 R C -1.387 174.945 176.300 0.054 0.000 0.961 349 R CA -0.807 55.310 56.100 0.028 0.000 0.881 349 R CB 2.056 32.385 30.300 0.049 0.000 1.159 349 R HN 0.343 nan 8.270 nan 0.000 0.450 350 I N 2.379 122.968 120.570 0.030 0.000 2.420 350 I HA 0.390 4.560 4.170 0.000 0.000 0.282 350 I C -0.317 175.815 176.117 0.025 0.000 1.019 350 I CA -0.773 60.543 61.300 0.026 0.000 1.130 350 I CB 0.978 38.984 38.000 0.010 0.000 1.262 350 I HN 0.862 nan 8.210 nan 0.000 0.454 351 A N 5.539 128.373 122.820 0.024 0.000 2.324 351 A HA 0.791 5.111 4.320 0.000 0.000 0.330 351 A C -0.588 177.004 177.584 0.014 0.000 1.165 351 A CA -0.454 51.593 52.037 0.017 0.000 0.813 351 A CB 1.102 20.107 19.000 0.008 0.000 1.197 351 A HN 0.767 nan 8.150 nan 0.000 0.484 352 D N -0.826 119.582 120.400 0.014 0.000 2.547 352 D HA 0.495 5.135 4.640 0.000 0.000 0.231 352 D C -0.001 176.307 176.300 0.014 0.000 1.099 352 D CA -0.097 53.910 54.000 0.013 0.000 0.901 352 D CB 1.289 42.096 40.800 0.012 0.000 1.478 352 D HN 0.284 nan 8.370 nan 0.000 0.471 353 T N -1.584 112.978 114.554 0.014 0.000 3.260 353 T HA 0.520 4.870 4.350 0.000 0.000 0.254 353 T C 0.824 175.538 174.700 0.023 0.000 0.951 353 T CA -0.474 61.636 62.100 0.017 0.000 0.918 353 T CB -0.311 68.565 68.868 0.014 0.000 1.098 353 T HN 0.522 nan 8.240 nan 0.000 0.563 354 G N 1.112 109.927 108.800 0.024 0.000 2.531 354 G HA2 0.393 4.353 3.960 0.000 0.000 0.253 354 G HA3 0.393 4.353 3.960 0.000 0.000 0.253 354 G C 1.269 176.193 174.900 0.040 0.000 1.439 354 G CA -0.126 44.991 45.100 0.027 0.000 1.056 354 G HN 0.505 nan 8.290 nan 0.000 0.555 355 V N -1.714 118.224 119.914 0.039 0.000 2.720 355 V HA 0.340 4.460 4.120 0.000 0.000 0.256 355 V C 1.591 177.695 176.094 0.016 0.000 1.082 355 V CA 1.013 63.345 62.300 0.053 0.000 1.101 355 V CB -1.782 30.069 31.823 0.046 0.000 0.693 355 V HN 2.182 nan 8.190 nan 0.000 0.479 356 G N -0.185 108.621 108.800 0.010 0.000 2.796 356 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 356 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 356 G C -0.703 174.195 174.900 -0.004 0.000 1.381 356 G CA 0.194 45.293 45.100 -0.001 0.000 0.867 356 G HN 0.609 nan 8.290 nan 0.000 0.552 357 M N 0.671 120.276 119.600 0.009 0.000 2.501 357 M HA 0.490 4.970 4.480 0.000 0.000 0.293 357 M C 0.828 177.144 176.300 0.027 0.000 1.192 357 M CA -0.293 55.025 55.300 0.029 0.000 0.886 357 M CB 2.604 35.246 32.600 0.070 0.000 1.710 357 M HN 1.124 nan 8.290 nan 0.000 0.457 358 T N -1.775 112.791 114.554 0.020 0.000 2.726 358 T HA 0.216 4.566 4.350 0.000 0.000 0.294 358 T C 0.919 175.615 174.700 -0.007 0.000 1.013 358 T CA -0.426 61.684 62.100 0.016 0.000 0.996 358 T CB 1.010 69.880 68.868 0.003 0.000 1.016 358 T HN 0.833 nan 8.240 nan 0.000 0.529 359 K N 0.308 120.641 120.400 -0.113 0.000 2.057 359 K HA -0.168 4.152 4.320 0.000 0.000 0.207 359 K C 2.233 178.732 176.600 -0.169 0.000 1.049 359 K CA 1.732 57.832 56.287 -0.312 0.000 0.931 359 K CB -0.186 31.881 32.500 -0.722 0.000 0.714 359 K HN 0.766 nan 8.250 nan 0.000 0.440 360 E N 0.289 120.420 120.200 -0.114 0.000 2.051 360 E HA -0.223 4.127 4.350 0.000 0.000 0.192 360 E C 2.243 178.787 176.600 -0.093 0.000 0.991 360 E CA 1.566 57.910 56.400 -0.094 0.000 0.799 360 E CB 0.030 29.697 29.700 -0.056 0.000 0.748 360 E HN 0.372 nan 8.360 nan 0.000 0.449 361 Q N 0.156 119.958 119.800 0.004 0.000 2.084 361 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 361 Q C 2.267 178.316 176.000 0.083 0.000 0.978 361 Q CA 0.946 56.825 55.803 0.127 0.000 0.844 361 Q CB -0.103 28.774 28.738 0.231 0.000 0.898 361 Q HN 0.178 nan 8.270 nan 0.000 0.426 362 L N 1.095 122.345 121.223 0.046 0.000 2.093 362 L HA -0.158 4.182 4.340 0.000 0.000 0.208 362 L C 1.887 178.771 176.870 0.025 0.000 1.085 362 L CA 1.730 56.605 54.840 0.058 0.000 0.755 362 L CB -0.184 41.908 42.059 0.054 0.000 0.904 362 L HN 0.121 nan 8.230 nan 0.000 0.435 363 E N -0.382 119.791 120.200 -0.044 0.000 2.274 363 E HA -0.127 4.223 4.350 0.000 0.000 0.194 363 E C 2.002 178.541 176.600 -0.101 0.000 0.996 363 E CA 0.615 56.977 56.400 -0.063 0.000 0.840 363 E CB -0.001 29.645 29.700 -0.090 0.000 0.772 363 E HN 0.566 nan 8.360 nan 0.000 0.491 364 R N 0.324 120.697 120.500 -0.211 0.000 2.312 364 R HA 0.111 4.452 4.340 0.000 0.000 0.205 364 R C 0.554 176.766 176.300 -0.147 0.000 0.904 364 R CA -0.351 55.507 56.100 -0.403 0.000 1.052 364 R CB 0.100 29.727 30.300 -1.121 0.000 1.014 364 R HN -0.025 nan 8.270 nan 0.000 0.503 365 L N 1.031 122.305 121.223 0.085 0.000 2.584 365 L HA 0.081 4.421 4.340 0.000 0.000 0.272 365 L C 0.974 177.990 176.870 0.243 0.000 1.195 365 L CA 1.455 56.439 54.840 0.241 0.000 0.920 365 L CB 0.454 42.639 42.059 0.209 0.000 1.173 365 L HN 0.461 nan 8.230 nan 0.000 0.489 366 G N 2.570 111.463 108.800 0.155 0.000 2.213 366 G HA2 -0.274 3.686 3.960 0.000 0.000 0.236 366 G HA3 -0.274 3.686 3.960 0.000 0.000 0.236 366 G C 0.326 175.314 174.900 0.147 0.000 0.991 366 G CA 0.183 45.309 45.100 0.044 0.000 0.629 366 G HN 0.828 nan 8.290 nan 0.000 0.517 367 E N 2.094 122.394 120.200 0.166 0.000 2.417 367 E HA 0.329 4.679 4.350 0.000 0.000 0.261 367 E C -2.087 174.585 176.600 0.120 0.000 1.000 367 E CA -1.431 55.045 56.400 0.128 0.000 0.919 367 E CB 0.544 30.288 29.700 0.074 0.000 0.955 367 E HN 0.182 nan 8.360 nan 0.000 0.455 368 P HA -0.075 nan 4.420 nan 0.000 0.264 368 P C -1.013 176.279 177.300 -0.014 0.000 1.193 368 P CA 0.612 63.629 63.100 -0.139 0.000 0.763 368 P CB 0.023 31.619 31.700 -0.174 0.000 0.810 369 Y N -0.669 119.695 120.300 0.107 0.000 4.929 369 Y HA -0.269 4.281 4.550 0.000 0.000 0.253 369 Y C 0.475 176.443 175.900 0.113 0.000 0.946 369 Y CA -0.061 58.088 58.100 0.082 0.000 1.905 369 Y CB -2.580 35.924 38.460 0.074 0.000 1.400 369 Y HN 0.286 nan 8.280 nan 0.000 0.531 370 F N 2.517 122.526 119.950 0.099 0.000 2.444 370 F HA 0.555 5.082 4.527 0.000 0.000 0.360 370 F C 0.323 176.145 175.800 0.036 0.000 1.106 370 F CA 0.237 58.277 58.000 0.066 0.000 1.170 370 F CB 1.038 40.069 39.000 0.051 0.000 1.113 370 F HN -0.046 nan 8.300 nan 0.000 0.521 371 T N 3.208 117.383 114.554 -0.632 0.000 2.894 371 T HA 0.369 4.719 4.350 0.000 0.000 0.309 371 T C 0.255 174.623 174.700 -0.555 0.000 1.208 371 T CA 0.009 61.769 62.100 -0.566 0.000 1.016 371 T CB 1.413 70.144 68.868 -0.229 0.000 1.192 371 T HN 0.651 nan 8.240 nan 0.000 0.491 372 T N 0.300 114.600 114.554 -0.423 0.000 3.129 372 T HA 0.371 4.721 4.350 0.000 0.000 0.267 372 T C 0.848 175.464 174.700 -0.141 0.000 1.018 372 T CA -0.295 61.657 62.100 -0.247 0.000 0.903 372 T CB -0.071 68.682 68.868 -0.192 0.000 1.067 372 T HN 0.560 nan 8.240 nan 0.000 0.549 373 K N 1.264 121.582 120.400 -0.137 0.000 2.372 373 K HA 0.460 4.781 4.320 0.000 0.000 0.200 373 K C 1.542 178.101 176.600 -0.069 0.000 1.022 373 K CA 0.077 56.310 56.287 -0.089 0.000 1.125 373 K CB 0.268 32.716 32.500 -0.087 0.000 0.855 373 K HN 0.490 nan 8.250 nan 0.000 0.524 374 G N 0.784 109.542 108.800 -0.069 0.000 2.556 374 G HA2 -0.365 3.595 3.960 0.000 0.000 0.283 374 G HA3 -0.365 3.595 3.960 0.000 0.000 0.283 374 G C 0.863 175.736 174.900 -0.046 0.000 1.177 374 G CA 0.133 45.203 45.100 -0.049 0.000 0.978 374 G HN -0.036 nan 8.290 nan 0.000 0.554 375 V N 1.312 121.202 119.914 -0.039 0.000 2.626 375 V HA -0.066 4.054 4.120 0.000 0.000 0.252 375 V C 2.640 178.710 176.094 -0.040 0.000 1.067 375 V CA 2.769 65.047 62.300 -0.037 0.000 1.081 375 V CB -0.488 31.314 31.823 -0.035 0.000 0.686 375 V HN 0.598 nan 8.190 nan 0.000 0.468 376 K N 0.522 120.895 120.400 -0.044 0.000 2.432 376 K HA 0.111 4.431 4.320 0.000 0.000 0.196 376 K C 1.131 177.697 176.600 -0.058 0.000 1.038 376 K CA 0.455 56.713 56.287 -0.048 0.000 0.986 376 K CB 0.010 32.483 32.500 -0.046 0.000 0.782 376 K HN 0.539 nan 8.250 nan 0.000 0.485 377 G N 0.583 109.346 108.800 -0.062 0.000 2.448 377 G HA2 0.160 4.120 3.960 0.000 0.000 0.285 377 G HA3 0.160 4.120 3.960 0.000 0.000 0.285 377 G C 0.746 175.611 174.900 -0.058 0.000 1.176 377 G CA -0.330 44.725 45.100 -0.074 0.000 0.852 377 G HN 0.141 nan 8.290 nan 0.000 0.530 378 T N -2.496 112.018 114.554 -0.068 0.000 3.019 378 T HA 0.321 4.671 4.350 0.000 0.000 0.247 378 T C 1.845 176.530 174.700 -0.025 0.000 0.992 378 T CA 1.182 63.255 62.100 -0.045 0.000 1.036 378 T CB 0.071 68.870 68.868 -0.116 0.000 1.063 378 T HN 2.050 nan 8.240 nan 0.000 0.476 379 G N 1.536 110.294 108.800 -0.071 0.000 2.179 379 G HA2 -0.204 3.756 3.960 0.000 0.000 0.257 379 G HA3 -0.204 3.756 3.960 0.000 0.000 0.257 379 G C 0.488 175.330 174.900 -0.095 0.000 1.010 379 G CA 0.656 45.720 45.100 -0.060 0.000 0.736 379 G HN 0.601 nan 8.290 nan 0.000 0.513 380 L N -0.748 120.399 121.223 -0.126 0.000 2.781 380 L HA 0.332 4.672 4.340 0.000 0.000 0.245 380 L C 2.651 179.498 176.870 -0.037 0.000 1.118 380 L CA 0.682 55.453 54.840 -0.114 0.000 0.918 380 L CB 0.047 41.998 42.059 -0.179 0.000 1.246 380 L HN 0.227 nan 8.230 nan 0.000 0.526 381 G N 0.348 109.102 108.800 -0.077 0.000 2.404 381 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 381 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 381 G C 1.512 176.364 174.900 -0.080 0.000 1.174 381 G CA 0.426 45.493 45.100 -0.055 0.000 0.780 381 G HN 0.025 nan 8.290 nan 0.000 0.537 382 M N 0.212 119.726 119.600 -0.144 0.000 2.254 382 M HA 0.167 4.647 4.480 0.000 0.000 0.265 382 M C 2.437 178.463 176.300 -0.457 0.000 1.066 382 M CA 0.773 55.891 55.300 -0.304 0.000 1.123 382 M CB -0.779 31.628 32.600 -0.322 0.000 1.388 382 M HN 0.364 nan 8.290 nan 0.000 0.425 383 M N 0.411 119.866 119.600 -0.241 0.000 2.106 383 M HA -0.188 4.292 4.480 0.000 0.000 0.259 383 M C 1.915 178.195 176.300 -0.034 0.000 1.068 383 M CA 2.100 57.333 55.300 -0.113 0.000 1.100 383 M CB -0.167 32.418 32.600 -0.024 0.000 1.351 383 M HN 0.183 nan 8.290 nan 0.000 0.404 384 V N -2.674 117.239 119.914 -0.001 0.000 2.548 384 V HA -0.091 4.029 4.120 0.000 0.000 0.249 384 V C 2.118 178.229 176.094 0.029 0.000 1.055 384 V CA 1.259 63.580 62.300 0.035 0.000 1.065 384 V CB -1.305 30.571 31.823 0.089 0.000 0.681 384 V HN 0.361 nan 8.190 nan 0.000 0.462 385 V N 0.303 120.198 119.914 -0.031 0.000 2.252 385 V HA -0.319 3.801 4.120 0.000 0.000 0.249 385 V C 2.500 178.661 176.094 0.113 0.000 1.056 385 V CA 2.879 65.174 62.300 -0.008 0.000 1.022 385 V CB -1.032 30.734 31.823 -0.094 0.000 0.641 385 V HN 0.596 nan 8.190 nan 0.000 0.445 386 Y N -0.091 120.239 120.300 0.050 0.000 2.128 386 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 386 Y C 2.920 178.845 175.900 0.041 0.000 1.154 386 Y CA 1.108 59.236 58.100 0.046 0.000 1.149 386 Y CB -0.248 38.236 38.460 0.039 0.000 0.976 386 Y HN 0.140 nan 8.280 nan 0.000 0.505 387 R N 0.319 120.938 120.500 0.199 0.000 2.081 387 R HA -0.170 4.170 4.340 0.000 0.000 0.235 387 R C 2.127 178.483 176.300 0.092 0.000 1.131 387 R CA 1.482 57.650 56.100 0.113 0.000 0.960 387 R CB -0.902 29.437 30.300 0.066 0.000 0.856 387 R HN 0.450 nan 8.270 nan 0.000 0.436 388 I N 0.763 121.391 120.570 0.097 0.000 2.202 388 I HA -0.252 3.918 4.170 0.000 0.000 0.242 388 I C 2.249 178.436 176.117 0.116 0.000 1.091 388 I CA 0.916 62.275 61.300 0.098 0.000 1.368 388 I CB -0.260 37.804 38.000 0.106 0.000 1.058 388 I HN 0.005 nan 8.210 nan 0.000 0.410 389 I N 0.757 121.412 120.570 0.141 0.000 2.208 389 I HA -0.296 3.874 4.170 0.000 0.000 0.245 389 I C 2.552 178.729 176.117 0.100 0.000 1.097 389 I CA 1.600 62.985 61.300 0.142 0.000 1.363 389 I CB -1.295 36.808 38.000 0.173 0.000 1.051 389 I HN 0.391 nan 8.210 nan 0.000 0.413 390 E N 1.044 121.299 120.200 0.092 0.000 2.085 390 E HA -0.242 4.108 4.350 0.000 0.000 0.194 390 E C 2.295 178.920 176.600 0.042 0.000 0.994 390 E CA 2.065 58.499 56.400 0.057 0.000 0.801 390 E CB 0.059 29.789 29.700 0.050 0.000 0.743 390 E HN 0.533 nan 8.360 nan 0.000 0.453 391 S N -0.119 115.608 115.700 0.046 0.000 2.447 391 S HA -0.111 4.360 4.470 0.000 0.000 0.233 391 S C 1.743 176.355 174.600 0.020 0.000 1.006 391 S CA 0.967 59.185 58.200 0.030 0.000 0.957 391 S CB -0.187 63.032 63.200 0.032 0.000 0.773 391 S HN 0.279 nan 8.310 nan 0.000 0.507 392 M N 0.951 120.568 119.600 0.027 0.000 2.505 392 M HA 0.291 4.771 4.480 0.000 0.000 0.230 392 M C -0.280 176.022 176.300 0.003 0.000 1.153 392 M CA -0.171 55.132 55.300 0.004 0.000 0.997 392 M CB -0.588 32.012 32.600 0.000 0.000 1.606 392 M HN 0.171 nan 8.290 nan 0.000 0.481 393 N N 0.950 119.658 118.700 0.013 0.000 2.727 393 N HA -0.132 4.608 4.740 0.000 0.000 0.249 393 N C -0.134 175.389 175.510 0.023 0.000 1.048 393 N CA 0.882 53.939 53.050 0.011 0.000 0.714 393 N CB -1.138 37.348 38.487 -0.002 0.000 0.959 393 N HN 0.638 nan 8.380 nan 0.000 0.544 394 G N -1.582 107.245 108.800 0.046 0.000 2.820 394 G HA2 0.795 4.755 3.960 0.000 0.000 0.291 394 G HA3 0.795 4.755 3.960 0.000 0.000 0.291 394 G C -0.138 174.813 174.900 0.086 0.000 1.323 394 G CA 0.117 45.263 45.100 0.077 0.000 1.055 394 G HN 0.290 nan 8.290 nan 0.000 0.520 395 T N -2.718 111.919 114.554 0.138 0.000 2.901 395 T HA 0.719 5.069 4.350 0.000 0.000 0.293 395 T C -0.873 173.966 174.700 0.233 0.000 1.084 395 T CA -0.691 61.489 62.100 0.133 0.000 1.008 395 T CB 1.951 70.858 68.868 0.065 0.000 1.170 395 T HN 0.722 nan 8.240 nan 0.000 0.509 396 I N 0.331 121.012 120.570 0.184 0.000 2.619 396 I HA 0.611 4.782 4.170 0.000 0.000 0.292 396 I C -1.228 175.001 176.117 0.187 0.000 1.100 396 I CA -1.047 60.383 61.300 0.215 0.000 1.043 396 I CB 1.784 39.915 38.000 0.219 0.000 1.239 396 I HN 0.693 nan 8.210 nan 0.000 0.420 397 R N 6.997 127.634 120.500 0.229 0.000 2.599 397 R HA 0.673 5.013 4.340 0.000 0.000 0.295 397 R C -1.594 174.797 176.300 0.152 0.000 0.963 397 R CA -0.839 55.370 56.100 0.181 0.000 0.883 397 R CB 2.364 32.800 30.300 0.227 0.000 1.171 397 R HN 0.433 nan 8.270 nan 0.000 0.450 398 I N 1.299 121.948 120.570 0.131 0.000 2.439 398 I HA 0.227 4.397 4.170 0.000 0.000 0.285 398 I C -0.261 175.916 176.117 0.100 0.000 1.021 398 I CA -0.312 61.059 61.300 0.118 0.000 1.091 398 I CB 1.889 39.971 38.000 0.138 0.000 1.242 398 I HN 0.524 nan 8.210 nan 0.000 0.439 399 E N 5.209 125.460 120.200 0.085 0.000 2.166 399 E HA 0.780 5.130 4.350 0.000 0.000 0.275 399 E C -0.999 175.639 176.600 0.064 0.000 0.941 399 E CA -0.406 56.038 56.400 0.074 0.000 0.784 399 E CB 1.255 30.991 29.700 0.059 0.000 1.115 399 E HN 0.683 nan 8.360 nan 0.000 0.399 400 S N 2.824 118.566 115.700 0.069 0.000 2.550 400 S HA 0.468 4.938 4.470 0.000 0.000 0.270 400 S C -1.044 173.588 174.600 0.053 0.000 1.145 400 S CA -1.030 57.203 58.200 0.056 0.000 0.852 400 S CB 1.802 65.037 63.200 0.058 0.000 1.119 400 S HN 0.571 nan 8.310 nan 0.000 0.465 401 E N 1.351 121.567 120.200 0.027 0.000 2.263 401 E HA 0.439 4.789 4.350 0.000 0.000 0.268 401 E C -0.922 175.664 176.600 -0.024 0.000 0.884 401 E CA -0.892 55.515 56.400 0.011 0.000 0.766 401 E CB 1.726 31.425 29.700 -0.001 0.000 1.196 401 E HN 0.773 nan 8.360 nan 0.000 0.416 402 I N 4.973 125.493 120.570 -0.083 0.000 2.826 402 I HA -0.144 4.026 4.170 0.000 0.000 0.295 402 I C 0.072 176.014 176.117 -0.291 0.000 1.213 402 I CA 1.155 62.291 61.300 -0.274 0.000 1.436 402 I CB -0.047 37.691 38.000 -0.437 0.000 1.348 402 I HN 0.985 nan 8.210 nan 0.000 0.570 403 H N 2.559 121.645 119.070 0.028 0.000 4.339 403 H HA -0.242 4.314 4.556 0.000 0.000 0.128 403 H C 1.197 176.534 175.328 0.015 0.000 0.719 403 H CA 1.651 57.711 56.048 0.019 0.000 1.252 403 H CB -1.056 28.715 29.762 0.017 0.000 0.741 403 H HN 0.631 nan 8.280 nan 0.000 0.528 404 K N 0.633 121.088 120.400 0.090 0.000 2.214 404 K HA 0.395 4.715 4.320 0.000 0.000 0.201 404 K C 1.218 177.840 176.600 0.038 0.000 1.049 404 K CA 0.768 57.091 56.287 0.059 0.000 0.978 404 K CB 1.264 33.789 32.500 0.042 0.000 0.842 404 K HN 0.385 nan 8.250 nan 0.000 0.474 405 G N -0.109 108.709 108.800 0.029 0.000 2.350 405 G HA2 0.030 3.990 3.960 0.000 0.000 0.282 405 G HA3 0.030 3.990 3.960 0.000 0.000 0.282 405 G C -1.426 173.488 174.900 0.024 0.000 1.314 405 G CA -0.920 44.195 45.100 0.025 0.000 0.915 405 G HN -0.060 nan 8.290 nan 0.000 0.499 406 T N 0.411 114.980 114.554 0.025 0.000 3.032 406 T HA 0.662 5.012 4.350 0.000 0.000 0.312 406 T C -0.873 173.845 174.700 0.031 0.000 1.078 406 T CA -0.320 61.800 62.100 0.032 0.000 1.028 406 T CB 1.892 70.781 68.868 0.035 0.000 1.091 406 T HN 0.717 nan 8.240 nan 0.000 0.457 407 T N 2.467 117.044 114.554 0.038 0.000 2.786 407 T HA 0.531 4.881 4.350 0.000 0.000 0.283 407 T C -0.198 174.533 174.700 0.051 0.000 0.992 407 T CA -0.521 61.601 62.100 0.038 0.000 0.954 407 T CB 1.075 69.963 68.868 0.033 0.000 0.934 407 T HN 0.370 nan 8.240 nan 0.000 0.440 408 V N 3.511 123.452 119.914 0.045 0.000 2.370 408 V HA 0.438 4.558 4.120 0.000 0.000 0.279 408 V C 0.123 176.235 176.094 0.031 0.000 1.029 408 V CA -0.533 61.800 62.300 0.055 0.000 0.870 408 V CB 1.596 33.449 31.823 0.051 0.000 0.984 408 V HN 0.932 nan 8.190 nan 0.000 0.451 409 S N 6.169 121.890 115.700 0.034 0.000 2.474 409 S HA 0.626 5.096 4.470 0.000 0.000 0.321 409 S C -0.353 174.175 174.600 -0.120 0.000 1.080 409 S CA -0.324 57.826 58.200 -0.083 0.000 1.106 409 S CB 0.746 63.916 63.200 -0.050 0.000 0.984 409 S HN 0.532 nan 8.310 nan 0.000 0.464 410 I N 3.810 124.263 120.570 -0.195 0.000 2.321 410 I HA 0.355 4.525 4.170 0.000 0.000 0.291 410 I C -1.188 174.794 176.117 -0.225 0.000 0.998 410 I CA -0.623 60.631 61.300 -0.078 0.000 1.227 410 I CB 0.881 38.900 38.000 0.033 0.000 1.368 410 I HN 0.555 nan 8.210 nan 0.000 0.466 411 Y N 6.820 127.161 120.300 0.069 0.000 2.328 411 Y HA 0.641 5.191 4.550 0.000 0.000 0.337 411 Y C -0.338 175.581 175.900 0.031 0.000 0.966 411 Y CA -0.617 57.508 58.100 0.042 0.000 1.136 411 Y CB 1.281 39.757 38.460 0.025 0.000 1.170 411 Y HN 0.318 nan 8.280 nan 0.000 0.470 412 L N 5.531 126.833 121.223 0.132 0.000 2.370 412 L HA 0.609 4.949 4.340 0.000 0.000 0.266 412 L C -2.622 174.260 176.870 0.020 0.000 1.002 412 L CA -2.514 52.362 54.840 0.059 0.000 0.818 412 L CB 2.506 44.574 42.059 0.015 0.000 1.325 412 L HN 0.356 nan 8.230 nan 0.000 0.418 413 P HA 0.052 nan 4.420 nan 0.000 0.268 413 P C -0.761 176.511 177.300 -0.047 0.000 1.204 413 P CA -0.310 62.776 63.100 -0.024 0.000 0.768 413 P CB 0.549 32.233 31.700 -0.026 0.000 0.842 414 L N 3.474 124.661 121.223 -0.060 0.000 2.367 414 L HA 0.475 4.815 4.340 0.000 0.000 0.275 414 L C -0.044 176.795 176.870 -0.053 0.000 1.129 414 L CA -0.105 54.690 54.840 -0.074 0.000 0.839 414 L CB -0.123 41.866 42.059 -0.117 0.000 1.133 414 L HN 0.397 nan 8.230 nan 0.000 0.453 415 A N 3.856 126.651 122.820 -0.042 0.000 2.304 415 A HA 0.671 4.991 4.320 0.000 0.000 0.301 415 A C 0.252 177.827 177.584 -0.015 0.000 1.132 415 A CA -0.029 51.990 52.037 -0.031 0.000 0.819 415 A CB 0.472 19.450 19.000 -0.036 0.000 1.094 415 A HN 0.921 nan 8.150 nan 0.000 0.492 416 S N 0.000 115.692 115.700 -0.013 0.000 2.498 416 S HA 0.000 4.470 4.470 0.000 0.000 0.327 416 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 416 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 416 S HN 0.000 nan 8.310 nan 0.000 0.517