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 3jzc_1_A DATA FIRST_RESID 202 DATA SEQUENCE EELQKSIGHK PEPTDEEWEL IKTVTEAHVA TNAQGSHWKQ KRKFLPEDIG DATA SEQUENCE QXXXXXXXXX XXVDLEAFSH FTKIITPAIT RVVDFAKKLP MFXELPXEDQ DATA SEQUENCE IILLKGCCME IMSLRAAVRY DPESETLTLN GEMAVTRGQL KNGGLGVVSD DATA SEQUENCE AIFDLGMSLS SFNLDDTEVA LLQAVLLMSS DRPGLAXVER IEKYQDSFLL DATA SEQUENCE AFEHYINYRK HHVTHFWPKL LMKVTDLRMI GAXHASRFLH MKVECPTELF DATA SEQUENCE PPLFLEVFE 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 202 E HA 0.000 nan 4.350 nan 0.000 0.291 202 E C 0.000 176.619 176.600 0.031 0.000 1.382 202 E CA 0.000 56.421 56.400 0.035 0.000 0.976 202 E CB 0.000 29.735 29.700 0.058 0.000 0.812 203 E N 0.800 121.016 120.200 0.026 0.000 2.152 203 E HA 0.022 4.381 4.350 0.014 0.000 0.192 203 E C 1.960 178.567 176.600 0.012 0.000 0.983 203 E CA 1.051 57.465 56.400 0.024 0.000 0.818 203 E CB -0.283 29.431 29.700 0.023 0.000 0.758 203 E HN 0.405 nan 8.360 nan 0.000 0.467 204 L N 0.484 121.709 121.223 0.003 0.000 2.012 204 L HA -0.297 4.052 4.340 0.014 0.000 0.210 204 L C 2.814 179.668 176.870 -0.028 0.000 1.073 204 L CA 1.848 56.680 54.840 -0.012 0.000 0.748 204 L CB -0.426 41.624 42.059 -0.015 0.000 0.891 204 L HN 0.369 nan 8.230 nan 0.000 0.431 205 Q N -0.562 119.228 119.800 -0.016 0.000 2.079 205 Q HA -0.215 4.133 4.340 0.014 0.000 0.200 205 Q C 2.133 178.133 176.000 0.000 0.000 0.974 205 Q CA 1.153 56.945 55.803 -0.018 0.000 0.840 205 Q CB -0.146 28.606 28.738 0.022 0.000 0.898 205 Q HN 0.422 nan 8.270 nan 0.000 0.430 206 K N 0.704 121.114 120.400 0.017 0.000 2.034 206 K HA -0.176 4.153 4.320 0.014 0.000 0.214 206 K C 2.420 179.027 176.600 0.012 0.000 1.051 206 K CA 1.653 57.957 56.287 0.028 0.000 0.931 206 K CB -0.243 32.278 32.500 0.035 0.000 0.715 206 K HN 0.051 nan 8.250 nan 0.000 0.446 207 S N 0.790 116.489 115.700 -0.002 0.000 2.359 207 S HA -0.165 4.313 4.470 0.014 0.000 0.222 207 S C 2.125 176.703 174.600 -0.036 0.000 1.038 207 S CA 1.779 59.972 58.200 -0.012 0.000 1.051 207 S CB -0.379 62.811 63.200 -0.017 0.000 0.944 207 S HN 0.166 nan 8.310 nan 0.000 0.433 208 I N 0.306 120.826 120.570 -0.084 0.000 2.850 208 I HA 0.100 4.279 4.170 0.014 0.000 0.266 208 I C 2.032 178.078 176.117 -0.119 0.000 1.257 208 I CA 0.498 61.705 61.300 -0.156 0.000 1.465 208 I CB -2.065 35.744 38.000 -0.317 0.000 1.091 208 I HN 0.678 nan 8.210 nan 0.000 0.467 209 G N -0.521 108.259 108.800 -0.032 0.000 2.141 209 G HA2 -0.242 3.726 3.960 0.014 0.000 0.231 209 G HA3 -0.242 3.726 3.960 0.014 0.000 0.231 209 G C 0.031 175.035 174.900 0.173 0.000 0.984 209 G CA 0.007 45.141 45.100 0.056 0.000 0.660 209 G HN 0.651 nan 8.290 nan 0.000 0.525 210 H N 0.650 119.719 119.070 -0.001 0.000 2.548 210 H HA 0.391 4.956 4.556 0.014 0.000 0.331 210 H C -0.022 175.299 175.328 -0.013 0.000 1.093 210 H CA -0.397 55.646 56.048 -0.008 0.000 1.367 210 H CB 0.854 30.609 29.762 -0.012 0.000 1.455 210 H HN -0.106 nan 8.280 nan 0.000 0.519 211 K N 4.821 125.269 120.400 0.080 0.000 2.347 211 K HA 0.241 4.570 4.320 0.014 0.000 0.262 211 K C -2.586 174.005 176.600 -0.016 0.000 1.052 211 K CA -1.920 54.384 56.287 0.028 0.000 0.946 211 K CB 1.274 33.784 32.500 0.016 0.000 1.220 211 K HN 0.450 nan 8.250 nan 0.000 0.450 212 P HA 0.058 nan 4.420 nan 0.000 0.268 212 P C -0.284 176.862 177.300 -0.258 0.000 1.204 212 P CA 0.119 63.100 63.100 -0.199 0.000 0.768 212 P CB 0.829 32.315 31.700 -0.356 0.000 0.842 213 E N 3.721 123.810 120.200 -0.185 0.000 2.254 213 E HA 0.361 4.719 4.350 0.014 0.000 0.261 213 E C -2.296 174.181 176.600 -0.206 0.000 1.051 213 E CA -2.266 54.088 56.400 -0.077 0.000 0.902 213 E CB -0.113 29.666 29.700 0.131 0.000 1.168 213 E HN 0.312 nan 8.360 nan 0.000 0.423 214 P HA -0.052 nan 4.420 nan 0.000 0.265 214 P C -0.232 176.928 177.300 -0.233 0.000 1.193 214 P CA 0.184 63.022 63.100 -0.436 0.000 0.765 214 P CB 0.278 31.142 31.700 -1.394 0.000 0.823 215 T N -0.784 113.722 114.554 -0.080 0.000 2.813 215 T HA 0.070 4.428 4.350 0.014 0.000 0.297 215 T C 0.864 175.647 174.700 0.138 0.000 1.036 215 T CA -0.228 61.898 62.100 0.044 0.000 1.044 215 T CB 0.336 69.230 68.868 0.042 0.000 0.993 215 T HN 0.204 nan 8.240 nan 0.000 0.535 216 D N 0.988 121.513 120.400 0.208 0.000 2.144 216 D HA 0.004 4.653 4.640 0.014 0.000 0.199 216 D C 2.530 178.937 176.300 0.178 0.000 0.984 216 D CA 1.888 56.042 54.000 0.257 0.000 0.834 216 D CB -0.696 40.195 40.800 0.151 0.000 0.955 216 D HN 0.912 nan 8.370 nan 0.000 0.465 217 E N 1.141 121.398 120.200 0.095 0.000 2.072 217 E HA -0.194 4.165 4.350 0.014 0.000 0.191 217 E C 1.896 178.514 176.600 0.029 0.000 0.985 217 E CA 1.300 57.731 56.400 0.051 0.000 0.801 217 E CB -0.846 28.866 29.700 0.021 0.000 0.750 217 E HN 0.459 nan 8.360 nan 0.000 0.452 218 E N -1.072 119.127 120.200 -0.001 0.000 2.150 218 E HA -0.131 4.228 4.350 0.014 0.000 0.193 218 E C 1.947 178.493 176.600 -0.089 0.000 0.985 218 E CA 0.969 57.319 56.400 -0.083 0.000 0.814 218 E CB -0.244 29.380 29.700 -0.128 0.000 0.752 218 E HN 0.784 nan 8.360 nan 0.000 0.466 219 W N 1.442 122.753 121.300 0.019 0.000 2.363 219 W HA -0.128 4.541 4.660 0.014 0.000 0.296 219 W C 2.172 178.688 176.519 -0.005 0.000 1.212 219 W CA 0.618 57.967 57.345 0.005 0.000 1.260 219 W CB 0.058 29.513 29.460 -0.008 0.000 1.131 219 W HN 0.099 nan 8.180 nan 0.000 0.530 220 E N 0.037 120.360 120.200 0.207 0.000 2.051 220 E HA -0.264 4.094 4.350 0.014 0.000 0.192 220 E C 2.036 178.675 176.600 0.065 0.000 0.991 220 E CA 1.513 57.980 56.400 0.111 0.000 0.799 220 E CB -0.593 29.146 29.700 0.064 0.000 0.748 220 E HN 0.142 nan 8.360 nan 0.000 0.449 221 L N 1.101 122.336 121.223 0.021 0.000 2.083 221 L HA -0.150 4.198 4.340 0.014 0.000 0.209 221 L C 1.987 178.874 176.870 0.028 0.000 1.083 221 L CA 1.455 56.284 54.840 -0.019 0.000 0.752 221 L CB -0.181 41.813 42.059 -0.110 0.000 0.899 221 L HN 0.124 nan 8.230 nan 0.000 0.433 222 I N -0.613 119.975 120.570 0.030 0.000 2.252 222 I HA -0.285 3.894 4.170 0.014 0.000 0.245 222 I C 2.548 178.699 176.117 0.057 0.000 1.102 222 I CA 1.367 62.673 61.300 0.011 0.000 1.385 222 I CB -0.310 37.670 38.000 -0.033 0.000 1.064 222 I HN 0.303 nan 8.210 nan 0.000 0.414 223 K N 0.393 120.860 120.400 0.112 0.000 2.057 223 K HA -0.173 4.156 4.320 0.014 0.000 0.207 223 K C 2.053 178.691 176.600 0.062 0.000 1.049 223 K CA 1.803 58.147 56.287 0.096 0.000 0.931 223 K CB -0.029 32.530 32.500 0.099 0.000 0.714 223 K HN 0.204 nan 8.250 nan 0.000 0.440 224 T N 0.597 115.181 114.554 0.051 0.000 2.737 224 T HA -0.100 4.258 4.350 0.014 0.000 0.265 224 T C 1.831 176.552 174.700 0.035 0.000 1.038 224 T CA 1.522 63.641 62.100 0.030 0.000 1.144 224 T CB -0.089 68.786 68.868 0.012 0.000 0.866 224 T HN 0.014 nan 8.240 nan 0.000 0.434 225 V N 1.502 121.455 119.914 0.065 0.000 2.358 225 V HA -0.169 3.960 4.120 0.014 0.000 0.246 225 V C 2.749 178.924 176.094 0.136 0.000 1.047 225 V CA 1.923 64.276 62.300 0.088 0.000 1.035 225 V CB -1.313 30.582 31.823 0.120 0.000 0.658 225 V HN 0.504 nan 8.190 nan 0.000 0.452 226 T N -0.089 114.513 114.554 0.079 0.000 2.674 226 T HA -0.211 4.148 4.350 0.014 0.000 0.265 226 T C 1.844 176.619 174.700 0.125 0.000 1.039 226 T CA 1.829 63.983 62.100 0.090 0.000 1.150 226 T CB -0.290 68.605 68.868 0.046 0.000 0.864 226 T HN 0.594 nan 8.240 nan 0.000 0.427 227 E N 1.008 121.259 120.200 0.085 0.000 2.118 227 E HA -0.109 4.249 4.350 0.014 0.000 0.195 227 E C 2.549 179.195 176.600 0.077 0.000 0.992 227 E CA 0.953 57.392 56.400 0.065 0.000 0.804 227 E CB -0.239 29.486 29.700 0.041 0.000 0.741 227 E HN 0.481 nan 8.360 nan 0.000 0.458 228 A N 1.136 124.014 122.820 0.098 0.000 1.883 228 A HA -0.261 4.067 4.320 0.014 0.000 0.217 228 A C 1.984 179.769 177.584 0.336 0.000 1.186 228 A CA 2.089 54.197 52.037 0.120 0.000 0.624 228 A CB -0.769 18.183 19.000 -0.080 0.000 0.822 228 A HN 0.345 nan 8.150 nan 0.000 0.444 229 H N -0.239 119.024 119.070 0.322 0.000 2.326 229 H HA -0.060 4.505 4.556 0.014 0.000 0.301 229 H C 1.762 177.104 175.328 0.025 0.000 1.081 229 H CA 2.012 58.132 56.048 0.119 0.000 1.334 229 H CB -0.416 29.312 29.762 -0.057 0.000 1.385 229 H HN 0.093 nan 8.280 nan 0.000 0.504 230 V N 0.765 120.615 119.914 -0.105 0.000 2.469 230 V HA -0.243 3.885 4.120 0.014 0.000 0.251 230 V C 2.552 178.570 176.094 -0.126 0.000 1.064 230 V CA 1.679 63.877 62.300 -0.169 0.000 1.066 230 V CB -1.199 30.606 31.823 -0.029 0.000 0.667 230 V HN 0.699 nan 8.190 nan 0.000 0.461 231 A N 0.017 122.806 122.820 -0.052 0.000 2.208 231 A HA 0.012 4.341 4.320 0.014 0.000 0.209 231 A C 1.958 179.518 177.584 -0.041 0.000 1.161 231 A CA 1.401 53.420 52.037 -0.030 0.000 0.782 231 A CB -0.309 18.691 19.000 0.001 0.000 0.816 231 A HN 0.625 nan 8.150 nan 0.000 0.477 232 T N -4.012 110.499 114.554 -0.072 0.000 3.144 232 T HA 0.239 4.598 4.350 0.014 0.000 0.290 232 T C -0.123 174.490 174.700 -0.145 0.000 0.966 232 T CA -0.230 61.833 62.100 -0.061 0.000 0.907 232 T CB -0.446 68.436 68.868 0.024 0.000 1.152 232 T HN 0.189 nan 8.240 nan 0.000 0.532 233 N N 1.037 119.580 118.700 -0.261 0.000 2.408 233 N HA 0.652 5.401 4.740 0.014 0.000 0.280 233 N C 0.606 176.000 175.510 -0.194 0.000 1.002 233 N CA -0.322 52.541 53.050 -0.310 0.000 0.907 233 N CB 1.607 39.693 38.487 -0.667 0.000 1.161 233 N HN 0.205 nan 8.380 nan 0.000 0.488 234 A N 2.062 124.801 122.820 -0.134 0.000 2.302 234 A HA 0.234 4.562 4.320 0.014 0.000 0.219 234 A C 1.117 178.687 177.584 -0.024 0.000 1.243 234 A CA 0.334 52.330 52.037 -0.069 0.000 0.856 234 A CB -1.258 17.708 19.000 -0.057 0.000 0.893 234 A HN 0.820 nan 8.150 nan 0.000 0.491 235 Q N -0.343 119.437 119.800 -0.033 0.000 2.540 235 Q HA 0.432 4.781 4.340 0.014 0.000 0.256 235 Q C 1.006 177.045 176.000 0.065 0.000 1.084 235 Q CA 0.082 55.926 55.803 0.067 0.000 0.956 235 Q CB -0.839 27.947 28.738 0.080 0.000 1.303 235 Q HN 2.183 nan 8.270 nan 0.000 0.509 236 G N 0.102 108.981 108.800 0.132 0.000 3.772 236 G HA2 -0.049 3.919 3.960 0.014 0.000 0.339 236 G HA3 -0.049 3.919 3.960 0.014 0.000 0.339 236 G C 0.848 175.693 174.900 -0.092 0.000 1.036 236 G CA 0.783 45.930 45.100 0.079 0.000 1.296 236 G HN 2.256 nan 8.290 nan 0.000 0.557 237 S N 0.883 116.327 115.700 -0.426 0.000 2.981 237 S HA 0.071 4.550 4.470 0.014 0.000 0.235 237 S C 1.032 175.432 174.600 -0.335 0.000 0.983 237 S CA 1.303 59.273 58.200 -0.383 0.000 1.051 237 S CB -0.472 62.461 63.200 -0.444 0.000 0.814 237 S HN 0.850 nan 8.310 nan 0.000 0.518 238 H N -1.038 118.091 119.070 0.098 0.000 3.650 238 H HA 0.195 4.759 4.556 0.014 0.000 0.260 238 H C 0.304 175.638 175.328 0.009 0.000 1.194 238 H CA -0.800 55.250 56.048 0.003 0.000 1.135 238 H CB 0.025 29.797 29.762 0.016 0.000 1.612 238 H HN 0.679 nan 8.280 nan 0.000 0.703 239 W N 3.099 124.429 121.300 0.051 0.000 2.377 239 W HA 0.019 4.687 4.660 0.012 0.000 0.341 239 W C 0.352 176.872 176.519 0.002 0.000 1.240 239 W CA 0.323 57.670 57.345 0.003 0.000 1.311 239 W CB 0.401 29.844 29.460 -0.028 0.000 1.175 239 W HN 0.386 nan 8.180 nan 0.000 0.571 240 K N 1.499 121.755 120.400 -0.241 0.000 3.510 240 K HA -0.271 4.058 4.320 0.014 0.000 0.280 240 K C 0.836 177.274 176.600 -0.270 0.000 1.307 240 K CA 1.814 57.801 56.287 -0.499 0.000 0.955 240 K CB -1.290 30.669 32.500 -0.901 0.000 1.363 240 K HN 0.627 nan 8.250 nan 0.000 0.492 241 Q N -0.475 119.232 119.800 -0.156 0.000 2.189 241 Q HA 0.226 4.575 4.340 0.014 0.000 0.223 241 Q C 1.149 177.124 176.000 -0.042 0.000 0.828 241 Q CA 0.319 56.075 55.803 -0.078 0.000 0.967 241 Q CB 0.829 29.527 28.738 -0.066 0.000 1.139 241 Q HN 0.275 nan 8.270 nan 0.000 0.497 242 K N 0.931 121.310 120.400 -0.035 0.000 2.380 242 K HA 0.135 4.464 4.320 0.014 0.000 0.198 242 K C 0.045 176.638 176.600 -0.012 0.000 1.070 242 K CA -0.204 56.086 56.287 0.004 0.000 1.040 242 K CB 0.667 33.201 32.500 0.057 0.000 0.903 242 K HN 0.025 nan 8.250 nan 0.000 0.549 243 R N 1.260 121.723 120.500 -0.062 0.000 2.349 243 R HA 0.168 4.517 4.340 0.014 0.000 0.299 243 R C -1.295 174.857 176.300 -0.248 0.000 1.027 243 R CA -0.705 55.310 56.100 -0.142 0.000 0.958 243 R CB 1.065 31.255 30.300 -0.185 0.000 1.047 243 R HN -0.192 nan 8.270 nan 0.000 0.468 244 K N 3.036 123.332 120.400 -0.174 0.000 2.213 244 K HA 0.322 4.651 4.320 0.014 0.000 0.270 244 K C -0.808 175.709 176.600 -0.139 0.000 1.002 244 K CA -0.721 55.507 56.287 -0.099 0.000 0.868 244 K CB 0.285 32.785 32.500 -0.001 0.000 1.093 244 K HN 0.465 nan 8.250 nan 0.000 0.454 245 F N 2.344 122.316 119.950 0.037 0.000 2.466 245 F HA 0.212 4.747 4.527 0.014 0.000 0.363 245 F C 0.878 176.687 175.800 0.015 0.000 1.109 245 F CA -1.209 56.813 58.000 0.037 0.000 1.161 245 F CB 0.326 39.344 39.000 0.030 0.000 1.117 245 F HN 0.476 nan 8.300 nan 0.000 0.539 246 L N 7.591 128.893 121.223 0.132 0.000 2.700 246 L HA 0.067 4.416 4.340 0.014 0.000 0.276 246 L C -2.079 174.814 176.870 0.039 0.000 1.200 246 L CA -1.210 53.648 54.840 0.030 0.000 0.951 246 L CB -0.485 41.564 42.059 -0.017 0.000 1.226 246 L HN 0.316 nan 8.230 nan 0.000 0.489 247 P HA -0.124 nan 4.420 nan 0.000 0.261 247 P C 0.497 177.792 177.300 -0.009 0.000 1.165 247 P CA 0.265 63.365 63.100 0.001 0.000 0.759 247 P CB 0.415 32.101 31.700 -0.023 0.000 0.772 248 E N 3.382 123.584 120.200 0.004 0.000 2.273 248 E HA -0.279 4.079 4.350 0.014 0.000 0.198 248 E C 0.593 177.188 176.600 -0.008 0.000 1.002 248 E CA 2.238 58.639 56.400 0.001 0.000 0.828 248 E CB -0.153 29.544 29.700 -0.004 0.000 0.747 248 E HN 0.625 nan 8.360 nan 0.000 0.491 249 D N -0.463 119.927 120.400 -0.016 0.000 2.327 249 D HA 0.025 4.673 4.640 0.014 0.000 0.205 249 D C 0.845 177.129 176.300 -0.028 0.000 0.989 249 D CA -0.016 53.974 54.000 -0.017 0.000 0.873 249 D CB -0.153 40.639 40.800 -0.013 0.000 0.955 249 D HN 0.147 nan 8.370 nan 0.000 0.515 250 I N 0.929 121.466 120.570 -0.056 0.000 2.379 250 I HA 0.348 4.526 4.170 0.014 0.000 0.290 250 I C 1.167 177.239 176.117 -0.075 0.000 1.063 250 I CA 0.199 61.442 61.300 -0.095 0.000 1.351 250 I CB 0.822 38.683 38.000 -0.231 0.000 1.410 250 I HN 0.350 nan 8.210 nan 0.000 0.505 251 G N 3.159 111.937 108.800 -0.036 0.000 2.149 251 G HA2 -0.235 3.733 3.960 0.014 0.000 0.235 251 G HA3 -0.235 3.733 3.960 0.014 0.000 0.235 251 G C 0.215 175.125 174.900 0.016 0.000 1.018 251 G CA 0.184 45.288 45.100 0.008 0.000 0.728 251 G HN 0.874 nan 8.290 nan 0.000 0.508 265 D N 4.772 125.186 120.400 0.024 0.000 2.346 265 D HA 0.203 4.852 4.640 0.014 0.000 0.260 265 D C 1.064 177.396 176.300 0.053 0.000 1.252 265 D CA 0.024 54.041 54.000 0.030 0.000 0.895 265 D CB 1.336 42.160 40.800 0.039 0.000 1.097 265 D HN 0.552 nan 8.370 nan 0.000 0.489 266 L N 3.006 124.245 121.223 0.026 0.000 2.275 266 L HA -0.066 4.283 4.340 0.014 0.000 0.215 266 L C 2.217 179.150 176.870 0.105 0.000 1.119 266 L CA 0.574 55.447 54.840 0.056 0.000 0.790 266 L CB -0.205 41.858 42.059 0.006 0.000 0.919 266 L HN 0.532 nan 8.230 nan 0.000 0.443 267 E N 0.769 121.011 120.200 0.069 0.000 2.072 267 E HA -0.181 4.177 4.350 0.014 0.000 0.190 267 E C 2.269 178.950 176.600 0.135 0.000 0.982 267 E CA 1.054 57.505 56.400 0.086 0.000 0.803 267 E CB 0.127 29.870 29.700 0.073 0.000 0.755 267 E HN 0.429 nan 8.360 nan 0.000 0.453 268 A N 0.836 123.665 122.820 0.016 0.000 1.902 268 A HA -0.185 4.144 4.320 0.014 0.000 0.217 268 A C 1.982 179.346 177.584 -0.366 0.000 1.181 268 A CA 1.226 53.136 52.037 -0.213 0.000 0.623 268 A CB -0.926 18.008 19.000 -0.109 0.000 0.818 268 A HN 0.474 nan 8.150 nan 0.000 0.443 269 F N 1.352 121.200 119.950 -0.170 0.000 2.126 269 F HA -0.183 4.353 4.527 0.014 0.000 0.299 269 F C 2.532 178.235 175.800 -0.163 0.000 1.096 269 F CA 1.854 59.806 58.000 -0.080 0.000 1.255 269 F CB -0.336 38.629 39.000 -0.058 0.000 0.997 269 F HN 0.195 nan 8.300 nan 0.000 0.479 270 S N -0.919 114.720 115.700 -0.102 0.000 2.399 270 S HA -0.220 4.258 4.470 0.014 0.000 0.231 270 S C 1.615 175.999 174.600 -0.360 0.000 1.022 270 S CA 1.495 59.555 58.200 -0.234 0.000 0.983 270 S CB -0.564 62.532 63.200 -0.173 0.000 0.803 270 S HN 0.566 nan 8.310 nan 0.000 0.480 271 H N 0.032 118.869 119.070 -0.389 0.000 2.363 271 H HA 0.069 4.634 4.556 0.015 0.000 0.301 271 H C 1.691 176.836 175.328 -0.306 0.000 1.074 271 H CA 1.489 57.317 56.048 -0.367 0.000 1.354 271 H CB -0.270 29.228 29.762 -0.440 0.000 1.397 271 H HN 0.339 nan 8.280 nan 0.000 0.516 272 F N 0.330 120.217 119.950 -0.105 0.000 2.146 272 F HA -0.146 4.390 4.527 0.015 0.000 0.298 272 F C 2.679 178.267 175.800 -0.353 0.000 1.096 272 F CA 1.525 59.399 58.000 -0.210 0.000 1.275 272 F CB -1.380 37.481 39.000 -0.232 0.000 1.008 272 F HN 0.217 nan 8.300 nan 0.000 0.480 273 T N -2.319 112.005 114.554 -0.383 0.000 3.072 273 T HA 0.013 4.372 4.350 0.014 0.000 0.266 273 T C 1.961 176.499 174.700 -0.271 0.000 1.127 273 T CA 1.269 63.070 62.100 -0.499 0.000 1.107 273 T CB -0.664 67.742 68.868 -0.769 0.000 0.910 273 T HN 0.291 nan 8.240 nan 0.000 0.513 274 K N 2.249 122.523 120.400 -0.210 0.000 2.155 274 K HA 0.293 4.622 4.320 0.014 0.000 0.203 274 K C 2.135 178.684 176.600 -0.085 0.000 1.052 274 K CA 1.319 57.523 56.287 -0.139 0.000 0.948 274 K CB -0.926 31.482 32.500 -0.155 0.000 0.728 274 K HN 0.919 nan 8.250 nan 0.000 0.448 275 I N -4.063 116.466 120.570 -0.069 0.000 4.082 275 I HA 0.355 4.533 4.170 0.014 0.000 0.337 275 I C 1.951 178.044 176.117 -0.039 0.000 1.352 275 I CA -0.151 61.128 61.300 -0.035 0.000 1.097 275 I CB 0.330 38.326 38.000 -0.005 0.000 1.048 275 I HN 0.072 nan 8.210 nan 0.000 0.393 276 I N 2.021 122.544 120.570 -0.078 0.000 2.353 276 I HA -0.208 3.971 4.170 0.014 0.000 0.248 276 I C 2.318 178.439 176.117 0.007 0.000 1.119 276 I CA 1.623 62.881 61.300 -0.070 0.000 1.417 276 I CB 0.114 37.985 38.000 -0.215 0.000 1.078 276 I HN 0.262 nan 8.210 nan 0.000 0.421 277 T N 1.614 116.177 114.554 0.014 0.000 2.684 277 T HA -0.117 4.242 4.350 0.014 0.000 0.267 277 T C -0.564 174.154 174.700 0.031 0.000 1.036 277 T CA 1.612 63.743 62.100 0.051 0.000 1.148 277 T CB -1.702 67.194 68.868 0.047 0.000 0.863 277 T HN 0.317 nan 8.240 nan 0.000 0.436 278 P HA 0.044 nan 4.420 nan 0.000 0.216 278 P C 1.626 178.925 177.300 -0.001 0.000 1.153 278 P CA 1.297 64.398 63.100 0.003 0.000 0.848 278 P CB -0.295 31.401 31.700 -0.005 0.000 0.787 279 A N -0.353 122.464 122.820 -0.005 0.000 1.883 279 A HA -0.204 4.125 4.320 0.014 0.000 0.217 279 A C 2.239 179.824 177.584 0.002 0.000 1.186 279 A CA 1.717 53.746 52.037 -0.014 0.000 0.624 279 A CB -1.709 17.278 19.000 -0.022 0.000 0.822 279 A HN 0.112 nan 8.150 nan 0.000 0.444 280 I N 0.074 120.666 120.570 0.036 0.000 2.179 280 I HA -0.254 3.925 4.170 0.014 0.000 0.242 280 I C 2.908 179.033 176.117 0.013 0.000 1.088 280 I CA 1.926 63.252 61.300 0.043 0.000 1.357 280 I CB -0.708 37.344 38.000 0.088 0.000 1.051 280 I HN 0.560 nan 8.210 nan 0.000 0.409 281 T N -1.029 113.534 114.554 0.015 0.000 2.881 281 T HA -0.194 4.165 4.350 0.014 0.000 0.270 281 T C 2.019 176.719 174.700 0.000 0.000 1.068 281 T CA 1.077 63.182 62.100 0.007 0.000 1.131 281 T CB -0.341 68.535 68.868 0.012 0.000 0.871 281 T HN 0.216 nan 8.240 nan 0.000 0.479 282 R N 0.183 120.680 120.500 -0.005 0.000 2.120 282 R HA 0.051 4.399 4.340 0.014 0.000 0.234 282 R C 2.473 178.776 176.300 0.005 0.000 1.123 282 R CA 1.177 57.272 56.100 -0.009 0.000 0.975 282 R CB -0.546 29.736 30.300 -0.031 0.000 0.866 282 R HN 0.345 nan 8.270 nan 0.000 0.446 283 V N -0.384 119.525 119.914 -0.008 0.000 2.453 283 V HA -0.184 3.944 4.120 0.014 0.000 0.247 283 V C 2.101 178.202 176.094 0.011 0.000 1.048 283 V CA 1.415 63.714 62.300 -0.002 0.000 1.049 283 V CB -0.131 31.672 31.823 -0.034 0.000 0.672 283 V HN 0.132 nan 8.190 nan 0.000 0.457 284 V N 0.171 120.070 119.914 -0.025 0.000 2.358 284 V HA -0.233 3.895 4.120 0.014 0.000 0.246 284 V C 2.285 178.337 176.094 -0.070 0.000 1.047 284 V CA 2.070 64.331 62.300 -0.066 0.000 1.035 284 V CB -0.713 31.091 31.823 -0.032 0.000 0.658 284 V HN 0.538 nan 8.190 nan 0.000 0.452 285 D N -0.331 120.058 120.400 -0.018 0.000 2.182 285 D HA -0.202 4.447 4.640 0.014 0.000 0.201 285 D C 1.852 178.143 176.300 -0.014 0.000 0.986 285 D CA 1.387 55.380 54.000 -0.012 0.000 0.847 285 D CB -0.288 40.517 40.800 0.008 0.000 0.942 285 D HN 0.498 nan 8.370 nan 0.000 0.467 286 F N 1.790 121.663 119.950 -0.128 0.000 2.051 286 F HA -0.125 4.411 4.527 0.015 0.000 0.296 286 F C 2.263 177.943 175.800 -0.200 0.000 1.122 286 F CA 1.730 59.649 58.000 -0.134 0.000 1.201 286 F CB -0.526 38.402 39.000 -0.121 0.000 0.978 286 F HN -0.052 nan 8.300 nan 0.000 0.472 287 A N 0.770 123.313 122.820 -0.462 0.000 1.917 287 A HA -0.244 4.084 4.320 0.014 0.000 0.219 287 A C 2.273 179.471 177.584 -0.642 0.000 1.182 287 A CA 2.029 53.556 52.037 -0.851 0.000 0.633 287 A CB -0.860 17.405 19.000 -1.226 0.000 0.819 287 A HN 0.508 nan 8.150 nan 0.000 0.448 288 K N -0.235 119.959 120.400 -0.343 0.000 2.152 288 K HA -0.150 4.178 4.320 0.014 0.000 0.206 288 K C 1.463 178.021 176.600 -0.070 0.000 1.048 288 K CA 1.593 57.840 56.287 -0.067 0.000 0.933 288 K CB -0.177 32.310 32.500 -0.021 0.000 0.721 288 K HN 0.476 nan 8.250 nan 0.000 0.447 289 K N 0.730 121.028 120.400 -0.169 0.000 2.487 289 K HA 0.094 4.423 4.320 0.014 0.000 0.192 289 K C 0.060 176.555 176.600 -0.175 0.000 1.027 289 K CA 0.165 56.366 56.287 -0.143 0.000 1.054 289 K CB 0.108 32.530 32.500 -0.130 0.000 0.824 289 K HN 0.068 nan 8.250 nan 0.000 0.510 290 L N 1.402 122.497 121.223 -0.213 0.000 2.262 290 L HA 0.229 4.577 4.340 0.014 0.000 0.288 290 L C -1.929 174.928 176.870 -0.022 0.000 1.035 290 L CA -2.071 52.688 54.840 -0.134 0.000 0.820 290 L CB 1.202 43.147 42.059 -0.189 0.000 1.204 290 L HN -0.219 nan 8.230 nan 0.000 0.424 291 P HA -0.151 nan 4.420 nan 0.000 0.216 291 P C 1.705 178.948 177.300 -0.094 0.000 1.150 291 P CA 1.511 64.580 63.100 -0.051 0.000 0.837 291 P CB 0.202 31.860 31.700 -0.070 0.000 0.786 292 M N -2.587 116.889 119.600 -0.207 0.000 2.149 292 M HA -0.125 4.363 4.480 0.014 0.000 0.261 292 M C 1.334 177.522 176.300 -0.186 0.000 1.064 292 M CA 1.179 56.180 55.300 -0.499 0.000 1.102 292 M CB -0.859 31.157 32.600 -0.972 0.000 1.369 292 M HN -0.080 nan 8.290 nan 0.000 0.408 296 L N 2.842 124.006 121.223 -0.099 0.000 2.399 296 L HA 0.415 4.763 4.340 0.014 0.000 0.266 296 L C -1.945 174.824 176.870 -0.168 0.000 1.114 296 L CA -1.667 53.096 54.840 -0.128 0.000 0.804 296 L CB 0.196 42.147 42.059 -0.181 0.000 1.146 296 L HN -0.204 nan 8.230 nan 0.000 0.451 300 D N 1.493 121.865 120.400 -0.047 0.000 2.084 300 D HA -0.135 4.514 4.640 0.014 0.000 0.194 300 D C 1.727 178.007 176.300 -0.033 0.000 0.990 300 D CA 1.551 55.527 54.000 -0.040 0.000 0.826 300 D CB -0.067 40.700 40.800 -0.056 0.000 0.971 300 D HN 0.207 nan 8.370 nan 0.000 0.453 301 Q N -0.035 119.691 119.800 -0.124 0.000 2.096 301 Q HA -0.180 4.169 4.340 0.014 0.000 0.208 301 Q C 2.435 178.525 176.000 0.150 0.000 0.993 301 Q CA 1.134 56.866 55.803 -0.118 0.000 0.862 301 Q CB -0.218 28.321 28.738 -0.333 0.000 0.915 301 Q HN 0.364 nan 8.270 nan 0.000 0.416 302 I N 0.156 120.764 120.570 0.063 0.000 2.226 302 I HA -0.274 3.904 4.170 0.014 0.000 0.245 302 I C 2.139 178.276 176.117 0.033 0.000 1.100 302 I CA 1.049 62.380 61.300 0.052 0.000 1.374 302 I CB -0.133 37.874 38.000 0.012 0.000 1.057 302 I HN 0.213 nan 8.210 nan 0.000 0.413 303 I N -0.307 120.278 120.570 0.025 0.000 2.394 303 I HA -0.267 3.911 4.170 0.014 0.000 0.251 303 I C 2.269 178.409 176.117 0.038 0.000 1.136 303 I CA 0.876 62.185 61.300 0.015 0.000 1.425 303 I CB -0.105 37.901 38.000 0.009 0.000 1.079 303 I HN 0.200 nan 8.210 nan 0.000 0.425 304 L N 0.174 121.449 121.223 0.086 0.000 2.027 304 L HA -0.161 4.188 4.340 0.014 0.000 0.206 304 L C 2.346 179.274 176.870 0.097 0.000 1.074 304 L CA 1.781 56.695 54.840 0.124 0.000 0.745 304 L CB -0.867 41.337 42.059 0.243 0.000 0.898 304 L HN 0.162 nan 8.230 nan 0.000 0.433 305 L N -0.772 120.519 121.223 0.114 0.000 2.012 305 L HA -0.278 4.070 4.340 0.014 0.000 0.210 305 L C 2.475 179.319 176.870 -0.043 0.000 1.073 305 L CA 1.469 56.326 54.840 0.028 0.000 0.748 305 L CB -0.492 41.589 42.059 0.038 0.000 0.891 305 L HN 0.261 nan 8.230 nan 0.000 0.431 306 K N -0.314 120.047 120.400 -0.064 0.000 2.209 306 K HA -0.093 4.236 4.320 0.014 0.000 0.204 306 K C 2.043 178.597 176.600 -0.076 0.000 1.048 306 K CA 1.080 57.282 56.287 -0.143 0.000 0.940 306 K CB -0.356 32.059 32.500 -0.143 0.000 0.729 306 K HN 0.410 nan 8.250 nan 0.000 0.451 307 G N 1.125 109.913 108.800 -0.019 0.000 2.403 307 G HA2 -0.224 3.745 3.960 0.014 0.000 0.216 307 G HA3 -0.224 3.745 3.960 0.014 0.000 0.216 307 G C 1.670 176.582 174.900 0.020 0.000 1.154 307 G CA 0.991 46.098 45.100 0.012 0.000 0.784 307 G HN 0.526 nan 8.290 nan 0.000 0.538 308 C N -2.027 117.276 119.300 0.006 0.000 3.070 308 C HA 0.359 4.828 4.460 0.014 0.000 0.280 308 C C 2.513 177.498 174.990 -0.009 0.000 1.264 308 C CA -0.331 58.685 59.018 -0.003 0.000 1.690 308 C CB -1.174 26.559 27.740 -0.011 0.000 2.049 308 C HN 0.384 nan 8.230 nan 0.000 0.636 309 C N 1.546 120.843 119.300 -0.006 0.000 2.413 309 C HA -0.136 4.333 4.460 0.014 0.000 0.276 309 C C 2.769 177.791 174.990 0.054 0.000 1.236 309 C CA 2.237 61.255 59.018 -0.001 0.000 1.735 309 C CB -1.069 26.626 27.740 -0.074 0.000 2.031 309 C HN 0.696 nan 8.230 nan 0.000 0.474 310 M N 0.767 120.443 119.600 0.126 0.000 2.419 310 M HA 0.027 4.516 4.480 0.014 0.000 0.264 310 M C 1.841 178.108 176.300 -0.055 0.000 1.082 310 M CA 1.562 56.873 55.300 0.019 0.000 1.119 310 M CB -0.737 31.823 32.600 -0.067 0.000 1.398 310 M HN 0.444 nan 8.290 nan 0.000 0.453 311 E N -0.093 120.088 120.200 -0.032 0.000 2.072 311 E HA -0.136 4.223 4.350 0.014 0.000 0.191 311 E C 1.961 178.498 176.600 -0.104 0.000 0.985 311 E CA 1.570 57.931 56.400 -0.064 0.000 0.801 311 E CB -0.203 29.468 29.700 -0.049 0.000 0.750 311 E HN 0.528 nan 8.360 nan 0.000 0.452 312 I N 0.625 121.131 120.570 -0.107 0.000 2.353 312 I HA -0.231 3.948 4.170 0.014 0.000 0.248 312 I C 2.425 178.449 176.117 -0.156 0.000 1.119 312 I CA 0.991 62.195 61.300 -0.159 0.000 1.417 312 I CB -0.246 37.650 38.000 -0.172 0.000 1.078 312 I HN 0.174 nan 8.210 nan 0.000 0.421 313 M N 0.442 119.973 119.600 -0.115 0.000 2.175 313 M HA -0.143 4.346 4.480 0.014 0.000 0.264 313 M C 2.560 178.774 176.300 -0.143 0.000 1.063 313 M CA 1.957 57.187 55.300 -0.115 0.000 1.119 313 M CB -0.411 32.145 32.600 -0.074 0.000 1.377 313 M HN 0.328 nan 8.290 nan 0.000 0.415 314 S N 0.608 116.221 115.700 -0.145 0.000 2.414 314 S HA -0.078 4.400 4.470 0.014 0.000 0.227 314 S C 1.790 176.290 174.600 -0.167 0.000 1.022 314 S CA 0.490 58.597 58.200 -0.155 0.000 0.958 314 S CB -0.589 62.529 63.200 -0.137 0.000 0.797 314 S HN 0.395 nan 8.310 nan 0.000 0.493 315 L N 2.059 123.181 121.223 -0.168 0.000 2.017 315 L HA 0.055 4.404 4.340 0.014 0.000 0.208 315 L C 2.616 179.370 176.870 -0.195 0.000 1.073 315 L CA 1.734 56.463 54.840 -0.186 0.000 0.745 315 L CB -0.727 41.212 42.059 -0.200 0.000 0.894 315 L HN 0.197 nan 8.230 nan 0.000 0.432 316 R N -0.544 119.841 120.500 -0.192 0.000 2.096 316 R HA -0.115 4.234 4.340 0.014 0.000 0.235 316 R C 2.213 178.375 176.300 -0.230 0.000 1.127 316 R CA 1.297 57.282 56.100 -0.191 0.000 0.968 316 R CB -0.603 29.598 30.300 -0.165 0.000 0.861 316 R HN 0.573 nan 8.270 nan 0.000 0.440 317 A N 1.003 123.690 122.820 -0.221 0.000 1.897 317 A HA 0.004 4.332 4.320 0.014 0.000 0.215 317 A C 2.341 179.771 177.584 -0.258 0.000 1.181 317 A CA 1.303 53.193 52.037 -0.246 0.000 0.620 317 A CB -0.489 18.381 19.000 -0.218 0.000 0.821 317 A HN 0.364 nan 8.150 nan 0.000 0.443 318 A N 0.132 122.814 122.820 -0.229 0.000 1.940 318 A HA -0.044 4.285 4.320 0.014 0.000 0.219 318 A C 2.164 179.659 177.584 -0.148 0.000 1.176 318 A CA 2.040 53.952 52.037 -0.208 0.000 0.631 318 A CB -1.163 17.716 19.000 -0.200 0.000 0.814 318 A HN 1.171 nan 8.150 nan 0.000 0.446 319 V N -3.404 116.408 119.914 -0.170 0.000 3.380 319 V HA 0.094 4.223 4.120 0.014 0.000 0.268 319 V C 1.357 177.334 176.094 -0.194 0.000 1.168 319 V CA 1.182 63.406 62.300 -0.127 0.000 1.156 319 V CB -0.783 30.971 31.823 -0.115 0.000 0.785 319 V HN 0.466 nan 8.190 nan 0.000 0.487 320 R N -0.371 119.917 120.500 -0.353 0.000 2.586 320 R HA 0.282 4.630 4.340 0.014 0.000 0.306 320 R C -0.271 175.865 176.300 -0.273 0.000 1.079 320 R CA -0.438 55.240 56.100 -0.703 0.000 1.083 320 R CB 0.110 29.768 30.300 -1.070 0.000 1.306 320 R HN 0.647 nan 8.270 nan 0.000 0.567 321 Y N 1.392 121.595 120.300 -0.161 0.000 2.359 321 Y HA 0.100 4.658 4.550 0.013 0.000 0.330 321 Y C -0.384 175.592 175.900 0.127 0.000 1.143 321 Y CA -0.694 57.362 58.100 -0.074 0.000 1.318 321 Y CB 0.796 39.177 38.460 -0.132 0.000 1.234 321 Y HN -0.018 nan 8.280 nan 0.000 0.522 322 D N 7.666 127.578 120.400 -0.813 0.000 2.471 322 D HA 0.361 5.009 4.640 0.014 0.000 0.245 322 D C -2.360 173.536 176.300 -0.673 0.000 1.116 322 D CA -2.642 51.085 54.000 -0.454 0.000 0.853 322 D CB 2.143 42.909 40.800 -0.057 0.000 1.123 322 D HN 0.266 nan 8.370 nan 0.000 0.540 323 P HA -0.122 nan 4.420 nan 0.000 0.218 323 P C 0.997 178.301 177.300 0.006 0.000 1.148 323 P CA 0.862 63.957 63.100 -0.007 0.000 0.822 323 P CB 0.417 32.202 31.700 0.142 0.000 0.784 324 E N 0.090 120.284 120.200 -0.011 0.000 2.023 324 E HA -0.140 4.219 4.350 0.014 0.000 0.196 324 E C 1.997 178.604 176.600 0.011 0.000 1.003 324 E CA 2.075 58.481 56.400 0.009 0.000 0.809 324 E CB -1.156 28.548 29.700 0.008 0.000 0.755 324 E HN 0.379 nan 8.360 nan 0.000 0.449 325 S N -0.523 115.188 115.700 0.019 0.000 2.517 325 S HA 0.093 4.572 4.470 0.014 0.000 0.214 325 S C 0.334 174.986 174.600 0.087 0.000 0.991 325 S CA 0.187 58.417 58.200 0.050 0.000 0.906 325 S CB 0.152 63.450 63.200 0.164 0.000 0.789 325 S HN 0.235 nan 8.310 nan 0.000 0.513 326 E N 1.558 121.782 120.200 0.039 0.000 2.320 326 E HA -0.148 4.211 4.350 0.014 0.000 0.234 326 E C -0.538 176.274 176.600 0.353 0.000 1.183 326 E CA 0.751 57.256 56.400 0.174 0.000 0.713 326 E CB -2.065 27.780 29.700 0.242 0.000 1.226 326 E HN 0.835 nan 8.360 nan 0.000 0.382 327 T N -2.198 112.461 114.554 0.176 0.000 2.893 327 T HA 0.728 5.086 4.350 0.014 0.000 0.291 327 T C 0.162 174.914 174.700 0.087 0.000 1.028 327 T CA -1.043 61.244 62.100 0.311 0.000 0.995 327 T CB 1.776 70.825 68.868 0.303 0.000 1.051 327 T HN 0.119 nan 8.240 nan 0.000 0.470 328 L N 1.554 122.800 121.223 0.038 0.000 2.399 328 L HA 0.606 4.954 4.340 0.014 0.000 0.265 328 L C 0.270 177.111 176.870 -0.048 0.000 1.089 328 L CA -0.896 53.856 54.840 -0.146 0.000 0.802 328 L CB 1.548 43.394 42.059 -0.354 0.000 1.180 328 L HN 0.758 nan 8.230 nan 0.000 0.454 329 T N 2.898 117.376 114.554 -0.126 0.000 2.786 329 T HA 0.529 4.888 4.350 0.014 0.000 0.283 329 T C -0.250 174.366 174.700 -0.140 0.000 0.992 329 T CA -0.466 61.579 62.100 -0.091 0.000 0.954 329 T CB 0.852 69.704 68.868 -0.026 0.000 0.934 329 T HN 0.247 nan 8.240 nan 0.000 0.440 330 L N 3.429 124.609 121.223 -0.072 0.000 2.325 330 L HA 0.454 4.802 4.340 0.014 0.000 0.279 330 L C 1.183 178.019 176.870 -0.057 0.000 1.054 330 L CA -0.760 54.035 54.840 -0.074 0.000 0.804 330 L CB 0.462 42.506 42.059 -0.026 0.000 1.200 330 L HN 0.700 nan 8.230 nan 0.000 0.436 331 N N 1.867 120.522 118.700 -0.076 0.000 2.713 331 N HA -0.233 4.516 4.740 0.014 0.000 0.251 331 N C 0.832 176.313 175.510 -0.048 0.000 1.117 331 N CA 1.424 54.440 53.050 -0.056 0.000 0.770 331 N CB -0.687 37.783 38.487 -0.028 0.000 1.137 331 N HN 1.104 nan 8.380 nan 0.000 0.566 332 G N -1.181 107.579 108.800 -0.066 0.000 2.179 332 G HA2 -0.361 3.608 3.960 0.014 0.000 0.260 332 G HA3 -0.361 3.608 3.960 0.014 0.000 0.260 332 G C 0.529 175.455 174.900 0.044 0.000 0.977 332 G CA 1.264 46.353 45.100 -0.018 0.000 0.641 332 G HN 0.825 nan 8.290 nan 0.000 0.533 333 E N -1.691 118.517 120.200 0.013 0.000 2.489 333 E HA 0.362 4.721 4.350 0.014 0.000 0.208 333 E C 1.225 177.814 176.600 -0.020 0.000 0.814 333 E CA -0.311 56.094 56.400 0.010 0.000 1.348 333 E CB 0.200 29.906 29.700 0.009 0.000 1.334 333 E HN 0.434 nan 8.360 nan 0.000 0.672 334 M N 2.560 122.156 119.600 -0.008 0.000 2.055 334 M HA 0.497 4.986 4.480 0.014 0.000 0.347 334 M C -1.149 175.147 176.300 -0.006 0.000 1.123 334 M CA -0.432 54.868 55.300 0.001 0.000 1.035 334 M CB 1.202 33.840 32.600 0.063 0.000 1.484 334 M HN 0.180 nan 8.290 nan 0.000 0.428 335 A N 5.624 128.393 122.820 -0.085 0.000 2.302 335 A HA 0.588 4.917 4.320 0.014 0.000 0.295 335 A C -0.403 177.252 177.584 0.119 0.000 1.235 335 A CA -0.590 51.413 52.037 -0.056 0.000 0.876 335 A CB 0.085 18.862 19.000 -0.372 0.000 1.133 335 A HN 0.793 nan 8.150 nan 0.000 0.533 336 V N 0.991 121.025 119.914 0.200 0.000 2.919 336 V HA 0.911 5.040 4.120 0.014 0.000 0.316 336 V C 0.276 176.596 176.094 0.376 0.000 1.077 336 V CA -0.089 62.379 62.300 0.280 0.000 0.977 336 V CB 1.280 33.299 31.823 0.327 0.000 1.039 336 V HN 1.036 nan 8.190 nan 0.000 0.441 337 T N -0.416 114.310 114.554 0.287 0.000 2.884 337 T HA 0.417 4.776 4.350 0.014 0.000 0.277 337 T C 1.007 175.649 174.700 -0.096 0.000 0.976 337 T CA 0.103 62.320 62.100 0.194 0.000 0.956 337 T CB 1.405 70.317 68.868 0.072 0.000 1.113 337 T HN 0.912 nan 8.240 nan 0.000 0.554 338 R N 0.021 120.085 120.500 -0.727 0.000 2.080 338 R HA -0.057 4.292 4.340 0.014 0.000 0.236 338 R C 2.531 178.616 176.300 -0.359 0.000 1.137 338 R CA 1.952 57.401 56.100 -1.085 0.000 0.943 338 R CB -1.306 28.400 30.300 -0.990 0.000 0.846 338 R HN 0.867 nan 8.270 nan 0.000 0.431 339 G N 0.331 109.012 108.800 -0.199 0.000 2.446 339 G HA2 -0.295 3.674 3.960 0.014 0.000 0.217 339 G HA3 -0.295 3.674 3.960 0.014 0.000 0.217 339 G C 1.280 176.184 174.900 0.007 0.000 1.168 339 G CA 0.706 45.762 45.100 -0.074 0.000 0.771 339 G HN 0.447 nan 8.290 nan 0.000 0.551 340 Q N -0.700 119.131 119.800 0.051 0.000 2.124 340 Q HA -0.021 4.327 4.340 0.014 0.000 0.202 340 Q C 2.470 178.652 176.000 0.305 0.000 0.977 340 Q CA 0.976 56.875 55.803 0.159 0.000 0.850 340 Q CB -0.202 28.642 28.738 0.176 0.000 0.901 340 Q HN 0.437 nan 8.270 nan 0.000 0.429 341 L N 1.004 122.348 121.223 0.202 0.000 2.131 341 L HA -0.072 4.277 4.340 0.014 0.000 0.206 341 L C 2.204 179.116 176.870 0.069 0.000 1.087 341 L CA 1.674 56.561 54.840 0.078 0.000 0.767 341 L CB -0.338 41.750 42.059 0.048 0.000 0.917 341 L HN -0.022 nan 8.230 nan 0.000 0.441 342 K N -0.454 119.977 120.400 0.051 0.000 2.009 342 K HA -0.199 4.129 4.320 0.014 0.000 0.210 342 K C 1.680 178.332 176.600 0.086 0.000 1.049 342 K CA 1.955 58.267 56.287 0.041 0.000 0.929 342 K CB -0.072 32.423 32.500 -0.008 0.000 0.714 342 K HN 0.353 nan 8.250 nan 0.000 0.440 343 N N -0.328 118.437 118.700 0.109 0.000 2.457 343 N HA -0.031 4.717 4.740 0.014 0.000 0.180 343 N C 1.371 176.993 175.510 0.185 0.000 1.050 343 N CA 1.036 54.152 53.050 0.110 0.000 0.906 343 N CB 0.083 38.615 38.487 0.076 0.000 0.968 343 N HN 0.360 nan 8.380 nan 0.000 0.445 344 G N -0.698 108.310 108.800 0.346 0.000 3.026 344 G HA2 0.297 4.265 3.960 0.014 0.000 0.208 344 G HA3 0.297 4.265 3.960 0.014 0.000 0.208 344 G C 0.894 176.123 174.900 0.548 0.000 1.169 344 G CA 0.499 45.927 45.100 0.546 0.000 0.788 344 G HN 0.429 nan 8.290 nan 0.000 0.533 345 G N -0.631 108.362 108.800 0.321 0.000 2.273 345 G HA2 -0.203 3.765 3.960 0.014 0.000 0.162 345 G HA3 -0.203 3.765 3.960 0.014 0.000 0.162 345 G C 0.994 176.006 174.900 0.187 0.000 1.006 345 G CA 0.092 45.347 45.100 0.259 0.000 0.704 345 G HN 0.288 nan 8.290 nan 0.000 0.487 346 L N 0.909 122.216 121.223 0.140 0.000 2.477 346 L HA 0.387 4.736 4.340 0.014 0.000 0.220 346 L C 2.240 179.149 176.870 0.065 0.000 1.106 346 L CA 0.749 55.653 54.840 0.107 0.000 0.851 346 L CB -0.366 41.729 42.059 0.060 0.000 0.994 346 L HN 0.681 nan 8.230 nan 0.000 0.462 347 G N 0.764 109.589 108.800 0.042 0.000 2.627 347 G HA2 -0.435 3.534 3.960 0.014 0.000 0.312 347 G HA3 -0.435 3.534 3.960 0.014 0.000 0.312 347 G C 0.928 175.833 174.900 0.007 0.000 1.299 347 G CA 0.503 45.607 45.100 0.006 0.000 0.989 347 G HN 0.075 nan 8.290 nan 0.000 0.547 348 V N 0.495 120.405 119.914 -0.006 0.000 2.828 348 V HA -0.102 4.027 4.120 0.014 0.000 0.260 348 V C 2.979 179.085 176.094 0.020 0.000 1.101 348 V CA 2.741 65.041 62.300 -0.000 0.000 1.123 348 V CB -0.394 31.424 31.823 -0.009 0.000 0.704 348 V HN 0.761 nan 8.190 nan 0.000 0.493 349 V N -0.068 119.868 119.914 0.037 0.000 2.407 349 V HA -0.229 3.900 4.120 0.014 0.000 0.248 349 V C 2.689 178.818 176.094 0.057 0.000 1.055 349 V CA 2.343 64.675 62.300 0.054 0.000 1.049 349 V CB -0.726 31.153 31.823 0.093 0.000 0.662 349 V HN 0.742 nan 8.190 nan 0.000 0.455 350 S N -0.266 115.472 115.700 0.063 0.000 2.368 350 S HA -0.253 4.225 4.470 0.014 0.000 0.225 350 S C 1.804 176.499 174.600 0.158 0.000 1.030 350 S CA 1.891 60.160 58.200 0.114 0.000 0.999 350 S CB -0.443 62.795 63.200 0.063 0.000 0.844 350 S HN 0.661 nan 8.310 nan 0.000 0.459 351 D N 1.295 121.733 120.400 0.064 0.000 2.144 351 D HA -0.046 4.603 4.640 0.014 0.000 0.199 351 D C 2.266 178.609 176.300 0.072 0.000 0.984 351 D CA 1.287 55.318 54.000 0.051 0.000 0.834 351 D CB -0.497 40.307 40.800 0.005 0.000 0.955 351 D HN 0.551 nan 8.370 nan 0.000 0.465 352 A N 0.966 123.813 122.820 0.046 0.000 1.902 352 A HA -0.141 4.188 4.320 0.014 0.000 0.217 352 A C 2.347 179.932 177.584 0.002 0.000 1.181 352 A CA 0.960 53.005 52.037 0.014 0.000 0.623 352 A CB -0.649 18.353 19.000 0.004 0.000 0.818 352 A HN 0.179 nan 8.150 nan 0.000 0.443 353 I N -2.247 118.338 120.570 0.025 0.000 2.353 353 I HA -0.155 4.024 4.170 0.014 0.000 0.248 353 I C 2.195 178.260 176.117 -0.088 0.000 1.119 353 I CA 0.896 62.169 61.300 -0.045 0.000 1.417 353 I CB -0.316 37.646 38.000 -0.063 0.000 1.078 353 I HN 0.255 nan 8.210 nan 0.000 0.421 354 F N 1.506 121.398 119.950 -0.097 0.000 2.113 354 F HA -0.222 4.312 4.527 0.012 0.000 0.297 354 F C 2.244 177.894 175.800 -0.250 0.000 1.103 354 F CA 1.640 59.550 58.000 -0.149 0.000 1.248 354 F CB -0.526 38.435 39.000 -0.064 0.000 0.999 354 F HN 0.069 nan 8.300 nan 0.000 0.475 355 D N -0.025 120.384 120.400 0.014 0.000 2.123 355 D HA -0.177 4.472 4.640 0.014 0.000 0.196 355 D C 2.221 178.446 176.300 -0.126 0.000 0.992 355 D CA 0.954 54.918 54.000 -0.061 0.000 0.833 355 D CB -0.671 40.114 40.800 -0.026 0.000 0.954 355 D HN 0.144 nan 8.370 nan 0.000 0.455 356 L N 0.784 121.929 121.223 -0.131 0.000 1.994 356 L HA -0.026 4.322 4.340 0.014 0.000 0.208 356 L C 2.222 178.968 176.870 -0.206 0.000 1.071 356 L CA 2.273 57.015 54.840 -0.163 0.000 0.745 356 L CB -1.045 40.918 42.059 -0.160 0.000 0.892 356 L HN 0.085 nan 8.230 nan 0.000 0.431 357 G N -0.697 107.940 108.800 -0.271 0.000 2.440 357 G HA2 -0.303 3.666 3.960 0.014 0.000 0.218 357 G HA3 -0.303 3.666 3.960 0.014 0.000 0.218 357 G C 1.530 176.231 174.900 -0.332 0.000 1.154 357 G CA 1.182 46.111 45.100 -0.285 0.000 0.767 357 G HN 0.447 nan 8.290 nan 0.000 0.552 358 M N 0.809 120.073 119.600 -0.559 0.000 2.108 358 M HA -0.090 4.398 4.480 0.014 0.000 0.261 358 M C 2.810 179.065 176.300 -0.075 0.000 1.066 358 M CA 1.686 56.757 55.300 -0.381 0.000 1.107 358 M CB -0.423 31.996 32.600 -0.302 0.000 1.356 358 M HN 0.351 nan 8.290 nan 0.000 0.406 359 S N 0.575 116.233 115.700 -0.070 0.000 2.423 359 S HA -0.012 4.466 4.470 0.014 0.000 0.231 359 S C 1.706 176.389 174.600 0.138 0.000 1.014 359 S CA 0.795 59.017 58.200 0.038 0.000 0.965 359 S CB -0.141 63.051 63.200 -0.014 0.000 0.785 359 S HN 0.440 nan 8.310 nan 0.000 0.495 360 L N 0.842 122.075 121.223 0.017 0.000 2.492 360 L HA 0.107 4.455 4.340 0.014 0.000 0.223 360 L C 2.491 179.503 176.870 0.237 0.000 1.132 360 L CA 0.213 55.072 54.840 0.031 0.000 0.850 360 L CB -0.369 41.617 42.059 -0.122 0.000 0.966 360 L HN 0.279 nan 8.230 nan 0.000 0.454 361 S N 0.299 116.128 115.700 0.214 0.000 2.372 361 S HA -0.221 4.257 4.470 0.014 0.000 0.227 361 S C 2.065 176.823 174.600 0.264 0.000 1.044 361 S CA 2.074 60.417 58.200 0.238 0.000 1.050 361 S CB -0.178 63.157 63.200 0.226 0.000 0.901 361 S HN 0.644 nan 8.310 nan 0.000 0.447 362 S N -0.019 115.849 115.700 0.280 0.000 2.603 362 S HA 0.162 4.641 4.470 0.014 0.000 0.220 362 S C 1.209 175.945 174.600 0.227 0.000 0.967 362 S CA 0.059 58.385 58.200 0.211 0.000 0.920 362 S CB -0.492 62.781 63.200 0.122 0.000 0.773 362 S HN 0.368 nan 8.310 nan 0.000 0.529 363 F N 2.285 122.354 119.950 0.197 0.000 2.661 363 F HA 0.285 4.821 4.527 0.014 0.000 0.298 363 F C 0.995 177.021 175.800 0.378 0.000 1.137 363 F CA -0.429 57.761 58.000 0.315 0.000 1.454 363 F CB -0.713 38.379 39.000 0.153 0.000 1.103 363 F HN 0.145 nan 8.300 nan 0.000 0.577 364 N N 1.902 120.864 118.700 0.436 0.000 2.699 364 N HA -0.221 4.528 4.740 0.014 0.000 0.256 364 N C -0.359 175.398 175.510 0.412 0.000 0.993 364 N CA 0.425 53.688 53.050 0.354 0.000 0.759 364 N CB -1.291 37.361 38.487 0.275 0.000 0.906 364 N HN 0.284 nan 8.380 nan 0.000 0.541 365 L N 0.426 121.879 121.223 0.384 0.000 2.467 365 L HA 0.089 4.438 4.340 0.014 0.000 0.270 365 L C 1.186 178.231 176.870 0.292 0.000 1.205 365 L CA 0.003 55.066 54.840 0.372 0.000 0.828 365 L CB 0.353 42.570 42.059 0.262 0.000 1.101 365 L HN 0.257 nan 8.230 nan 0.000 0.479 366 D N -0.587 119.997 120.400 0.307 0.000 2.449 366 D HA 0.120 4.769 4.640 0.014 0.000 0.250 366 D C 0.227 176.629 176.300 0.170 0.000 1.050 366 D CA -0.676 53.469 54.000 0.242 0.000 1.024 366 D CB 0.739 41.710 40.800 0.284 0.000 1.218 366 D HN 0.321 nan 8.370 nan 0.000 0.566 367 D N -0.434 120.060 120.400 0.157 0.000 2.190 367 D HA -0.129 4.519 4.640 0.014 0.000 0.200 367 D C 1.624 177.954 176.300 0.050 0.000 0.992 367 D CA 1.565 55.657 54.000 0.153 0.000 0.854 367 D CB -0.261 40.650 40.800 0.185 0.000 0.936 367 D HN 0.474 nan 8.370 nan 0.000 0.462 368 T N 0.530 115.102 114.554 0.029 0.000 2.812 368 T HA -0.084 4.274 4.350 0.014 0.000 0.264 368 T C 1.801 176.352 174.700 -0.249 0.000 1.042 368 T CA 0.967 62.970 62.100 -0.161 0.000 1.140 368 T CB -0.081 68.557 68.868 -0.383 0.000 0.870 368 T HN 0.256 nan 8.240 nan 0.000 0.445 369 E N 0.454 120.634 120.200 -0.033 0.000 2.150 369 E HA -0.047 4.312 4.350 0.014 0.000 0.193 369 E C 2.252 178.758 176.600 -0.157 0.000 0.985 369 E CA 0.560 56.990 56.400 0.051 0.000 0.814 369 E CB -0.102 29.891 29.700 0.489 0.000 0.752 369 E HN 0.213 nan 8.360 nan 0.000 0.466 370 V N 1.148 120.951 119.914 -0.184 0.000 2.358 370 V HA -0.233 3.896 4.120 0.014 0.000 0.246 370 V C 2.255 177.982 176.094 -0.613 0.000 1.047 370 V CA 1.756 63.832 62.300 -0.372 0.000 1.035 370 V CB -0.562 31.018 31.823 -0.405 0.000 0.658 370 V HN 0.325 nan 8.190 nan 0.000 0.452 371 A N -0.286 122.164 122.820 -0.616 0.000 1.898 371 A HA -0.129 4.199 4.320 0.014 0.000 0.216 371 A C 2.209 179.567 177.584 -0.376 0.000 1.181 371 A CA 1.636 53.387 52.037 -0.476 0.000 0.620 371 A CB -0.482 18.435 19.000 -0.138 0.000 0.819 371 A HN 0.490 nan 8.150 nan 0.000 0.442 372 L N -1.119 119.792 121.223 -0.521 0.000 2.056 372 L HA -0.144 4.205 4.340 0.014 0.000 0.207 372 L C 2.475 178.965 176.870 -0.633 0.000 1.078 372 L CA 0.572 55.012 54.840 -0.668 0.000 0.749 372 L CB -0.452 40.914 42.059 -1.155 0.000 0.901 372 L HN 0.321 nan 8.230 nan 0.000 0.433 373 L N -0.099 120.761 121.223 -0.605 0.000 2.012 373 L HA -0.275 4.074 4.340 0.014 0.000 0.210 373 L C 2.613 179.335 176.870 -0.247 0.000 1.073 373 L CA 1.861 56.556 54.840 -0.242 0.000 0.748 373 L CB -0.830 41.128 42.059 -0.169 0.000 0.891 373 L HN 0.317 nan 8.230 nan 0.000 0.431 374 Q N -1.466 118.125 119.800 -0.348 0.000 2.050 374 Q HA -0.176 4.173 4.340 0.014 0.000 0.202 374 Q C 2.190 178.078 176.000 -0.186 0.000 0.980 374 Q CA 1.708 57.308 55.803 -0.338 0.000 0.840 374 Q CB -0.308 28.019 28.738 -0.685 0.000 0.898 374 Q HN 0.617 nan 8.270 nan 0.000 0.424 375 A N 0.242 122.915 122.820 -0.244 0.000 1.969 375 A HA -0.096 4.232 4.320 0.014 0.000 0.218 375 A C 2.292 179.588 177.584 -0.479 0.000 1.169 375 A CA 0.971 52.703 52.037 -0.509 0.000 0.635 375 A CB -0.458 17.750 19.000 -1.321 0.000 0.810 375 A HN 0.202 nan 8.150 nan 0.000 0.445 376 V N 0.076 119.813 119.914 -0.295 0.000 2.358 376 V HA -0.239 3.890 4.120 0.014 0.000 0.246 376 V C 2.544 178.625 176.094 -0.023 0.000 1.047 376 V CA 1.857 64.123 62.300 -0.056 0.000 1.035 376 V CB -0.680 31.193 31.823 0.083 0.000 0.658 376 V HN 0.575 nan 8.190 nan 0.000 0.452 377 L N -0.890 120.297 121.223 -0.060 0.000 1.994 377 L HA -0.196 4.152 4.340 0.014 0.000 0.208 377 L C 2.477 179.339 176.870 -0.013 0.000 1.071 377 L CA 1.455 56.270 54.840 -0.041 0.000 0.745 377 L CB -0.692 41.322 42.059 -0.075 0.000 0.892 377 L HN 0.330 nan 8.230 nan 0.000 0.431 378 L N -0.291 120.919 121.223 -0.021 0.000 1.997 378 L HA -0.206 4.143 4.340 0.014 0.000 0.216 378 L C 1.765 178.686 176.870 0.084 0.000 1.074 378 L CA 1.828 56.682 54.840 0.024 0.000 0.763 378 L CB -0.370 41.694 42.059 0.008 0.000 0.890 378 L HN 0.194 nan 8.230 nan 0.000 0.434 379 M N 0.726 120.381 119.600 0.092 0.000 3.742 379 M HA 0.128 4.617 4.480 0.014 0.000 0.197 379 M C 0.212 176.588 176.300 0.127 0.000 1.417 379 M CA 0.306 55.709 55.300 0.172 0.000 1.653 379 M CB -1.481 31.290 32.600 0.285 0.000 1.079 379 M HN 0.131 nan 8.290 nan 0.000 0.558 380 S N 0.858 116.611 115.700 0.089 0.000 2.399 380 S HA 0.134 4.613 4.470 0.014 0.000 0.301 380 S C 1.284 175.918 174.600 0.057 0.000 1.093 380 S CA -0.446 57.793 58.200 0.064 0.000 1.077 380 S CB 0.561 63.786 63.200 0.042 0.000 0.980 380 S HN 0.655 nan 8.310 nan 0.000 0.494 381 S N 1.494 117.225 115.700 0.051 0.000 2.603 381 S HA -0.085 4.394 4.470 0.014 0.000 0.229 381 S C 0.882 175.494 174.600 0.020 0.000 0.972 381 S CA 0.452 58.671 58.200 0.032 0.000 0.935 381 S CB -0.201 63.011 63.200 0.020 0.000 0.769 381 S HN 0.791 nan 8.310 nan 0.000 0.536 382 D N 0.101 120.514 120.400 0.022 0.000 2.440 382 D HA 0.055 4.704 4.640 0.014 0.000 0.216 382 D C 0.007 176.316 176.300 0.014 0.000 1.150 382 D CA -0.497 53.511 54.000 0.015 0.000 0.832 382 D CB -0.061 40.747 40.800 0.013 0.000 0.992 382 D HN 0.130 nan 8.370 nan 0.000 0.502 383 R N 1.773 122.284 120.500 0.018 0.000 2.537 383 R HA 0.268 4.617 4.340 0.014 0.000 0.280 383 R C -2.330 173.976 176.300 0.009 0.000 1.058 383 R CA -1.609 54.500 56.100 0.016 0.000 1.057 383 R CB -0.607 29.706 30.300 0.021 0.000 0.973 383 R HN 0.074 nan 8.270 nan 0.000 0.438 384 P HA 0.011 nan 4.420 nan 0.000 0.265 384 P C 0.771 178.070 177.300 -0.001 0.000 1.193 384 P CA 0.944 64.044 63.100 0.001 0.000 0.765 384 P CB 0.528 32.228 31.700 0.001 0.000 0.823 385 G N 1.766 110.564 108.800 -0.004 0.000 2.213 385 G HA2 -0.225 3.744 3.960 0.014 0.000 0.236 385 G HA3 -0.225 3.744 3.960 0.014 0.000 0.236 385 G C 0.052 174.947 174.900 -0.008 0.000 0.991 385 G CA -0.456 44.640 45.100 -0.007 0.000 0.629 385 G HN 0.464 nan 8.290 nan 0.000 0.517 386 L N 1.560 122.780 121.223 -0.005 0.000 2.499 386 L HA 0.463 4.812 4.340 0.014 0.000 0.273 386 L C 1.387 178.248 176.870 -0.015 0.000 1.195 386 L CA 0.279 55.114 54.840 -0.008 0.000 0.882 386 L CB 0.640 42.698 42.059 -0.001 0.000 1.133 386 L HN 0.466 nan 8.230 nan 0.000 0.483 390 E N 0.975 121.136 120.200 -0.065 0.000 2.047 390 E HA -0.193 4.166 4.350 0.014 0.000 0.191 390 E C 1.998 178.515 176.600 -0.139 0.000 0.987 390 E CA 1.930 58.283 56.400 -0.079 0.000 0.799 390 E CB -0.473 29.187 29.700 -0.067 0.000 0.752 390 E HN 0.534 nan 8.360 nan 0.000 0.449 391 R N -0.545 119.838 120.500 -0.195 0.000 2.120 391 R HA 0.022 4.371 4.340 0.014 0.000 0.234 391 R C 2.432 178.396 176.300 -0.560 0.000 1.123 391 R CA 1.301 57.170 56.100 -0.385 0.000 0.975 391 R CB -0.371 29.715 30.300 -0.356 0.000 0.866 391 R HN 0.511 nan 8.270 nan 0.000 0.446 392 I N -0.002 120.406 120.570 -0.270 0.000 2.500 392 I HA -0.161 4.017 4.170 0.014 0.000 0.252 392 I C 2.063 178.166 176.117 -0.022 0.000 1.142 392 I CA 0.935 62.170 61.300 -0.108 0.000 1.451 392 I CB -0.210 37.797 38.000 0.012 0.000 1.093 392 I HN 0.220 nan 8.210 nan 0.000 0.430 393 E N 0.840 121.013 120.200 -0.044 0.000 2.077 393 E HA -0.202 4.157 4.350 0.014 0.000 0.193 393 E C 2.389 178.993 176.600 0.007 0.000 0.989 393 E CA 1.315 57.717 56.400 0.002 0.000 0.800 393 E CB 0.152 29.846 29.700 -0.010 0.000 0.746 393 E HN 0.266 nan 8.360 nan 0.000 0.452 394 K N -0.254 120.100 120.400 -0.077 0.000 2.057 394 K HA -0.136 4.193 4.320 0.014 0.000 0.206 394 K C 2.027 178.665 176.600 0.064 0.000 1.050 394 K CA 1.208 57.465 56.287 -0.051 0.000 0.935 394 K CB -0.706 31.719 32.500 -0.125 0.000 0.715 394 K HN 0.310 nan 8.250 nan 0.000 0.439 395 Y N 1.413 121.732 120.300 0.032 0.000 2.145 395 Y HA -0.126 4.433 4.550 0.014 0.000 0.286 395 Y C 2.657 178.642 175.900 0.142 0.000 1.145 395 Y CA 0.851 58.967 58.100 0.028 0.000 1.148 395 Y CB -1.037 37.496 38.460 0.121 0.000 0.981 395 Y HN 0.290 nan 8.280 nan 0.000 0.507 396 Q N 0.275 120.308 119.800 0.389 0.000 2.020 396 Q HA -0.212 4.137 4.340 0.014 0.000 0.202 396 Q C 1.604 177.779 176.000 0.291 0.000 0.982 396 Q CA 1.920 57.954 55.803 0.386 0.000 0.838 396 Q CB -0.082 28.802 28.738 0.244 0.000 0.899 396 Q HN 0.392 nan 8.270 nan 0.000 0.423 397 D N -0.121 120.385 120.400 0.177 0.000 2.133 397 D HA -0.175 4.473 4.640 0.014 0.000 0.195 397 D C 2.013 178.363 176.300 0.084 0.000 0.997 397 D CA 1.756 55.828 54.000 0.121 0.000 0.840 397 D CB -0.440 40.402 40.800 0.070 0.000 0.947 397 D HN 0.338 nan 8.370 nan 0.000 0.452 398 S N -0.564 115.160 115.700 0.039 0.000 2.399 398 S HA -0.132 4.346 4.470 0.014 0.000 0.231 398 S C 2.083 176.622 174.600 -0.101 0.000 1.022 398 S CA 0.554 58.709 58.200 -0.075 0.000 0.983 398 S CB -0.753 62.359 63.200 -0.147 0.000 0.803 398 S HN 0.240 nan 8.310 nan 0.000 0.480 399 F N 1.211 121.198 119.950 0.063 0.000 2.206 399 F HA 0.228 4.764 4.527 0.015 0.000 0.298 399 F C 2.199 178.079 175.800 0.134 0.000 1.090 399 F CA 0.686 58.723 58.000 0.061 0.000 1.323 399 F CB -0.181 38.862 39.000 0.072 0.000 1.028 399 F HN 0.173 nan 8.300 nan 0.000 0.492 400 L N -0.803 120.638 121.223 0.363 0.000 2.093 400 L HA -0.202 4.146 4.340 0.014 0.000 0.208 400 L C 2.266 179.202 176.870 0.110 0.000 1.085 400 L CA 0.520 55.593 54.840 0.389 0.000 0.755 400 L CB -0.440 41.831 42.059 0.353 0.000 0.904 400 L HN 0.174 nan 8.230 nan 0.000 0.435 401 L N -0.218 120.979 121.223 -0.044 0.000 2.044 401 L HA -0.052 4.297 4.340 0.014 0.000 0.205 401 L C 2.634 179.184 176.870 -0.533 0.000 1.075 401 L CA 1.912 56.545 54.840 -0.345 0.000 0.747 401 L CB -0.756 41.141 42.059 -0.271 0.000 0.903 401 L HN 0.131 nan 8.230 nan 0.000 0.435 402 A N -0.807 121.874 122.820 -0.233 0.000 1.883 402 A HA -0.264 4.065 4.320 0.014 0.000 0.217 402 A C 2.278 179.860 177.584 -0.003 0.000 1.186 402 A CA 1.818 53.764 52.037 -0.152 0.000 0.624 402 A CB -1.135 17.823 19.000 -0.071 0.000 0.822 402 A HN 0.467 nan 8.150 nan 0.000 0.444 403 F N 0.885 120.784 119.950 -0.086 0.000 2.043 403 F HA -0.195 4.340 4.527 0.015 0.000 0.297 403 F C 2.247 177.954 175.800 -0.155 0.000 1.121 403 F CA 2.026 60.035 58.000 0.016 0.000 1.199 403 F CB -1.044 38.085 39.000 0.215 0.000 0.968 403 F HN 0.527 nan 8.300 nan 0.000 0.478 404 E N -0.870 118.973 120.200 -0.595 0.000 2.097 404 E HA -0.273 4.086 4.350 0.014 0.000 0.196 404 E C 2.240 178.666 176.600 -0.291 0.000 1.000 404 E CA 1.805 57.607 56.400 -0.997 0.000 0.804 404 E CB -0.405 28.532 29.700 -1.273 0.000 0.740 404 E HN 0.653 nan 8.360 nan 0.000 0.454 405 H N -1.743 117.200 119.070 -0.212 0.000 2.353 405 H HA -0.173 4.391 4.556 0.014 0.000 0.300 405 H C 2.006 177.303 175.328 -0.052 0.000 1.090 405 H CA 1.231 57.198 56.048 -0.135 0.000 1.327 405 H CB -0.160 29.503 29.762 -0.166 0.000 1.383 405 H HN 0.275 nan 8.280 nan 0.000 0.508 406 Y N 1.358 121.663 120.300 0.010 0.000 2.181 406 Y HA -0.221 4.338 4.550 0.014 0.000 0.288 406 Y C 2.295 178.343 175.900 0.246 0.000 1.146 406 Y CA 1.233 59.365 58.100 0.054 0.000 1.164 406 Y CB -0.349 38.167 38.460 0.094 0.000 0.982 406 Y HN 0.116 nan 8.280 nan 0.000 0.515 407 I N 0.131 120.867 120.570 0.278 0.000 2.286 407 I HA -0.353 3.825 4.170 0.014 0.000 0.248 407 I C 1.806 177.972 176.117 0.081 0.000 1.115 407 I CA 1.230 62.663 61.300 0.222 0.000 1.392 407 I CB -0.407 37.754 38.000 0.269 0.000 1.065 407 I HN 0.326 nan 8.210 nan 0.000 0.418 408 N N 0.489 119.218 118.700 0.048 0.000 2.084 408 N HA -0.260 4.489 4.740 0.014 0.000 0.190 408 N C 1.797 177.309 175.510 0.003 0.000 1.030 408 N CA 1.431 54.492 53.050 0.018 0.000 0.849 408 N CB -0.721 37.777 38.487 0.019 0.000 1.012 408 N HN 0.442 nan 8.380 nan 0.000 0.423 409 Y N 1.844 122.082 120.300 -0.104 0.000 2.256 409 Y HA -0.120 4.439 4.550 0.015 0.000 0.288 409 Y C 2.059 177.850 175.900 -0.182 0.000 1.155 409 Y CA 1.503 59.539 58.100 -0.108 0.000 1.203 409 Y CB 0.074 38.496 38.460 -0.063 0.000 0.980 409 Y HN -0.079 nan 8.280 nan 0.000 0.530 410 R N 0.983 121.330 120.500 -0.254 0.000 2.193 410 R HA -0.026 4.323 4.340 0.014 0.000 0.213 410 R C 0.259 176.262 176.300 -0.495 0.000 1.055 410 R CA 0.770 56.622 56.100 -0.415 0.000 0.995 410 R CB -0.275 29.877 30.300 -0.247 0.000 0.893 410 R HN 0.356 nan 8.270 nan 0.000 0.459 411 K N 1.635 121.822 120.400 -0.354 0.000 3.689 411 K HA -0.170 4.159 4.320 0.014 0.000 0.276 411 K C -0.711 175.475 176.600 -0.690 0.000 0.932 411 K CA 0.470 56.520 56.287 -0.396 0.000 0.758 411 K CB -1.243 31.061 32.500 -0.327 0.000 1.500 411 K HN 0.416 nan 8.250 nan 0.000 0.448 412 H N 1.026 119.726 119.070 -0.617 0.000 2.815 412 H HA 0.022 4.586 4.556 0.013 0.000 0.350 412 H C 0.842 175.826 175.328 -0.572 0.000 1.080 412 H CA 0.241 55.883 56.048 -0.676 0.000 1.433 412 H CB 0.560 29.726 29.762 -0.994 0.000 1.432 412 H HN 0.241 nan 8.280 nan 0.000 0.592 413 H N 2.506 121.547 119.070 -0.049 0.000 2.498 413 H HA 0.212 4.776 4.556 0.013 0.000 0.239 413 H C -0.356 174.974 175.328 0.004 0.000 1.586 413 H CA -0.116 55.914 56.048 -0.029 0.000 1.164 413 H CB -0.464 29.274 29.762 -0.040 0.000 1.597 413 H HN 0.158 nan 8.280 nan 0.000 0.516 414 V N 1.030 120.998 119.914 0.089 0.000 2.604 414 V HA 0.151 4.279 4.120 0.014 0.000 0.305 414 V C 0.759 176.918 176.094 0.108 0.000 1.043 414 V CA -0.920 61.441 62.300 0.101 0.000 0.888 414 V CB 2.369 34.280 31.823 0.145 0.000 0.995 414 V HN 0.412 nan 8.190 nan 0.000 0.429 415 T N 2.618 117.211 114.554 0.064 0.000 2.907 415 T HA 0.319 4.678 4.350 0.014 0.000 0.298 415 T C 0.483 175.236 174.700 0.088 0.000 1.017 415 T CA 0.505 62.611 62.100 0.010 0.000 1.118 415 T CB -0.292 68.561 68.868 -0.026 0.000 0.948 415 T HN 0.971 nan 8.240 nan 0.000 0.531 416 H N 1.879 121.012 119.070 0.106 0.000 2.770 416 H HA -0.180 4.384 4.556 0.012 0.000 0.309 416 H C 0.400 175.798 175.328 0.117 0.000 1.206 416 H CA 0.654 56.764 56.048 0.103 0.000 1.147 416 H CB -1.836 27.956 29.762 0.049 0.000 1.422 416 H HN 0.661 nan 8.280 nan 0.000 0.420 417 F N -0.156 119.854 119.950 0.099 0.000 2.069 417 F HA -0.269 4.265 4.527 0.012 0.000 0.298 417 F C 2.435 178.310 175.800 0.126 0.000 1.113 417 F CA 2.167 60.195 58.000 0.047 0.000 1.214 417 F CB -0.246 38.756 39.000 0.003 0.000 0.978 417 F HN 0.546 nan 8.300 nan 0.000 0.474 418 W N 2.184 123.554 121.300 0.117 0.000 2.333 418 W HA -0.187 4.482 4.660 0.014 0.000 0.316 418 W C -0.901 175.567 176.519 -0.084 0.000 1.215 418 W CA 1.637 58.965 57.345 -0.027 0.000 1.278 418 W CB -1.736 27.735 29.460 0.018 0.000 1.154 418 W HN 0.032 nan 8.180 nan 0.000 0.486 419 P HA -0.165 nan 4.420 nan 0.000 0.217 419 P C 1.347 178.496 177.300 -0.251 0.000 1.150 419 P CA 2.332 65.290 63.100 -0.236 0.000 0.832 419 P CB -0.292 31.371 31.700 -0.063 0.000 0.787 420 K N -0.870 119.438 120.400 -0.154 0.000 2.026 420 K HA -0.139 4.189 4.320 0.014 0.000 0.208 420 K C 1.970 178.478 176.600 -0.154 0.000 1.048 420 K CA 1.051 57.285 56.287 -0.088 0.000 0.929 420 K CB -0.982 31.508 32.500 -0.017 0.000 0.713 420 K HN 0.031 nan 8.250 nan 0.000 0.439 421 L N 1.689 122.730 121.223 -0.303 0.000 2.042 421 L HA -0.169 4.179 4.340 0.014 0.000 0.210 421 L C 1.951 178.523 176.870 -0.497 0.000 1.076 421 L CA 1.578 56.147 54.840 -0.453 0.000 0.749 421 L CB -0.591 41.118 42.059 -0.583 0.000 0.893 421 L HN 0.176 nan 8.230 nan 0.000 0.432 422 L N -1.739 119.102 121.223 -0.637 0.000 2.083 422 L HA -0.261 4.087 4.340 0.014 0.000 0.209 422 L C 2.533 179.214 176.870 -0.315 0.000 1.083 422 L CA 1.311 55.833 54.840 -0.531 0.000 0.752 422 L CB -0.569 41.131 42.059 -0.598 0.000 0.899 422 L HN 0.310 nan 8.230 nan 0.000 0.433 423 M N -0.666 118.774 119.600 -0.267 0.000 2.267 423 M HA -0.172 4.317 4.480 0.014 0.000 0.263 423 M C 2.080 178.266 176.300 -0.190 0.000 1.063 423 M CA 1.314 56.502 55.300 -0.187 0.000 1.090 423 M CB -0.359 32.156 32.600 -0.142 0.000 1.392 423 M HN 0.110 nan 8.290 nan 0.000 0.422 424 K N 0.303 120.552 120.400 -0.251 0.000 2.097 424 K HA -0.012 4.317 4.320 0.014 0.000 0.205 424 K C 2.007 178.488 176.600 -0.198 0.000 1.050 424 K CA 0.935 57.068 56.287 -0.258 0.000 0.938 424 K CB -0.876 31.396 32.500 -0.379 0.000 0.718 424 K HN 0.227 nan 8.250 nan 0.000 0.442 425 V N 1.444 121.245 119.914 -0.189 0.000 2.282 425 V HA -0.271 3.858 4.120 0.014 0.000 0.249 425 V C 2.176 178.206 176.094 -0.107 0.000 1.057 425 V CA 2.282 64.501 62.300 -0.135 0.000 1.032 425 V CB -0.850 30.900 31.823 -0.121 0.000 0.645 425 V HN 0.347 nan 8.190 nan 0.000 0.447 426 T N -0.573 113.916 114.554 -0.110 0.000 2.746 426 T HA -0.193 4.166 4.350 0.014 0.000 0.267 426 T C 1.649 176.304 174.700 -0.074 0.000 1.039 426 T CA 1.655 63.706 62.100 -0.082 0.000 1.142 426 T CB -0.394 68.425 68.868 -0.082 0.000 0.866 426 T HN 0.488 nan 8.240 nan 0.000 0.444 427 D N 1.061 121.405 120.400 -0.093 0.000 2.117 427 D HA -0.013 4.636 4.640 0.014 0.000 0.197 427 D C 2.098 178.353 176.300 -0.075 0.000 0.987 427 D CA 0.772 54.722 54.000 -0.084 0.000 0.829 427 D CB -0.373 40.363 40.800 -0.106 0.000 0.961 427 D HN 0.315 nan 8.370 nan 0.000 0.460 428 L N 0.384 121.552 121.223 -0.091 0.000 2.093 428 L HA -0.079 4.270 4.340 0.014 0.000 0.208 428 L C 2.544 179.383 176.870 -0.052 0.000 1.085 428 L CA 0.922 55.712 54.840 -0.083 0.000 0.755 428 L CB -0.159 41.838 42.059 -0.103 0.000 0.904 428 L HN -0.065 nan 8.230 nan 0.000 0.435 429 R N -0.872 119.600 120.500 -0.046 0.000 2.096 429 R HA -0.138 4.211 4.340 0.014 0.000 0.235 429 R C 2.240 178.535 176.300 -0.008 0.000 1.127 429 R CA 1.103 57.190 56.100 -0.022 0.000 0.968 429 R CB -0.290 29.997 30.300 -0.022 0.000 0.861 429 R HN 0.270 nan 8.270 nan 0.000 0.440 430 M N 0.435 120.025 119.600 -0.017 0.000 2.099 430 M HA -0.098 4.390 4.480 0.014 0.000 0.262 430 M C 2.330 178.636 176.300 0.011 0.000 1.067 430 M CA 1.422 56.720 55.300 -0.004 0.000 1.124 430 M CB -0.713 31.878 32.600 -0.015 0.000 1.353 430 M HN 0.099 nan 8.290 nan 0.000 0.410 431 I N -0.049 120.520 120.570 -0.002 0.000 2.151 431 I HA -0.259 3.920 4.170 0.014 0.000 0.243 431 I C 2.539 178.684 176.117 0.047 0.000 1.080 431 I CA 1.588 62.895 61.300 0.010 0.000 1.339 431 I CB -0.975 37.008 38.000 -0.027 0.000 1.039 431 I HN 0.353 nan 8.210 nan 0.000 0.409 432 G N 0.522 109.342 108.800 0.034 0.000 2.491 432 G HA2 -0.215 3.754 3.960 0.014 0.000 0.218 432 G HA3 -0.215 3.754 3.960 0.014 0.000 0.218 432 G C 1.046 176.019 174.900 0.122 0.000 1.180 432 G CA 0.780 45.926 45.100 0.077 0.000 0.774 432 G HN 0.545 nan 8.290 nan 0.000 0.562 436 A N 1.205 124.061 122.820 0.061 0.000 1.915 436 A HA -0.244 4.084 4.320 0.014 0.000 0.220 436 A C 2.525 180.134 177.584 0.042 0.000 1.198 436 A CA 2.914 54.969 52.037 0.031 0.000 0.647 436 A CB -1.060 17.988 19.000 0.080 0.000 0.825 436 A HN 0.442 nan 8.150 nan 0.000 0.456 437 S N -1.324 114.414 115.700 0.063 0.000 2.368 437 S HA -0.148 4.330 4.470 0.014 0.000 0.224 437 S C 2.199 176.912 174.600 0.188 0.000 1.029 437 S CA 1.070 59.333 58.200 0.104 0.000 0.988 437 S CB -0.349 62.925 63.200 0.123 0.000 0.838 437 S HN 0.528 nan 8.310 nan 0.000 0.462 438 R N 0.078 120.653 120.500 0.125 0.000 2.120 438 R HA -0.027 4.321 4.340 0.014 0.000 0.234 438 R C 1.906 178.261 176.300 0.092 0.000 1.123 438 R CA 1.067 57.242 56.100 0.126 0.000 0.975 438 R CB -1.323 29.004 30.300 0.045 0.000 0.866 438 R HN 0.567 nan 8.270 nan 0.000 0.446 439 F N 1.498 121.335 119.950 -0.188 0.000 2.134 439 F HA -0.150 4.386 4.527 0.014 0.000 0.299 439 F C 2.122 177.882 175.800 -0.066 0.000 1.097 439 F CA 1.251 59.155 58.000 -0.160 0.000 1.264 439 F CB -0.217 38.595 39.000 -0.313 0.000 1.001 439 F HN -0.115 nan 8.300 nan 0.000 0.479 440 L N -0.766 120.474 121.223 0.028 0.000 1.989 440 L HA -0.301 4.048 4.340 0.014 0.000 0.211 440 L C 2.605 179.374 176.870 -0.169 0.000 1.071 440 L CA 1.609 56.383 54.840 -0.110 0.000 0.749 440 L CB -1.354 40.615 42.059 -0.149 0.000 0.890 440 L HN 0.212 nan 8.230 nan 0.000 0.431 441 H N -0.491 118.542 119.070 -0.062 0.000 2.457 441 H HA -0.146 4.419 4.556 0.015 0.000 0.297 441 H C 2.288 177.569 175.328 -0.077 0.000 1.092 441 H CA 1.509 57.524 56.048 -0.056 0.000 1.309 441 H CB 0.001 29.745 29.762 -0.030 0.000 1.382 441 H HN 0.445 nan 8.280 nan 0.000 0.535 442 M N 0.125 119.728 119.600 0.004 0.000 2.216 442 M HA -0.074 4.414 4.480 0.014 0.000 0.264 442 M C 2.247 178.543 176.300 -0.007 0.000 1.080 442 M CA 0.921 56.221 55.300 -0.000 0.000 1.153 442 M CB -0.066 32.596 32.600 0.103 0.000 1.356 442 M HN 0.000 nan 8.290 nan 0.000 0.432 443 K N 0.174 120.420 120.400 -0.257 0.000 2.173 443 K HA -0.150 4.179 4.320 0.014 0.000 0.207 443 K C 1.748 178.249 176.600 -0.164 0.000 1.046 443 K CA 1.159 57.217 56.287 -0.381 0.000 0.929 443 K CB -0.243 31.971 32.500 -0.475 0.000 0.720 443 K HN 0.165 nan 8.250 nan 0.000 0.453 444 V N 1.056 120.903 119.914 -0.113 0.000 2.649 444 V HA -0.150 3.979 4.120 0.014 0.000 0.248 444 V C 1.611 177.682 176.094 -0.039 0.000 1.054 444 V CA 1.446 63.705 62.300 -0.069 0.000 1.073 444 V CB -0.187 31.599 31.823 -0.063 0.000 0.699 444 V HN 0.319 nan 8.190 nan 0.000 0.463 445 E N -0.769 119.410 120.200 -0.035 0.000 2.156 445 E HA 0.054 4.412 4.350 0.014 0.000 0.225 445 E C 0.778 177.347 176.600 -0.051 0.000 0.906 445 E CA 0.260 56.632 56.400 -0.046 0.000 0.988 445 E CB -0.271 29.390 29.700 -0.065 0.000 1.151 445 E HN 0.401 nan 8.360 nan 0.000 0.504 446 C N 3.826 123.050 119.300 -0.127 0.000 2.494 446 C HA 0.016 4.485 4.460 0.014 0.000 0.399 446 C C -2.169 172.894 174.990 0.121 0.000 1.388 446 C CA -1.032 57.894 59.018 -0.152 0.000 1.657 446 C CB -1.169 26.187 27.740 -0.641 0.000 2.585 446 C HN 0.316 nan 8.230 nan 0.000 0.601 447 P HA 0.209 nan 4.420 nan 0.000 0.287 447 P C 0.914 178.413 177.300 0.331 0.000 1.281 447 P CA 0.007 63.206 63.100 0.164 0.000 0.781 447 P CB 0.464 32.224 31.700 0.099 0.000 0.903 448 T N 0.573 115.274 114.554 0.245 0.000 2.795 448 T HA -0.317 4.042 4.350 0.014 0.000 0.266 448 T C 1.449 176.377 174.700 0.380 0.000 1.056 448 T CA 1.671 63.925 62.100 0.256 0.000 1.141 448 T CB -0.755 68.135 68.868 0.037 0.000 0.840 448 T HN 0.573 nan 8.240 nan 0.000 0.493 449 E N 1.615 121.969 120.200 0.257 0.000 2.097 449 E HA -0.191 4.167 4.350 0.014 0.000 0.196 449 E C 2.105 178.855 176.600 0.249 0.000 1.000 449 E CA 1.248 57.771 56.400 0.206 0.000 0.804 449 E CB -0.460 29.319 29.700 0.131 0.000 0.740 449 E HN 0.586 nan 8.360 nan 0.000 0.454 450 L N 0.132 121.527 121.223 0.287 0.000 2.376 450 L HA 0.009 4.357 4.340 0.014 0.000 0.219 450 L C 0.419 177.401 176.870 0.187 0.000 1.133 450 L CA 0.066 55.026 54.840 0.201 0.000 0.816 450 L CB -0.091 42.080 42.059 0.187 0.000 0.933 450 L HN 0.027 nan 8.230 nan 0.000 0.449 451 F N 0.482 120.624 119.950 0.320 0.000 2.424 451 F HA 0.296 4.832 4.527 0.014 0.000 0.356 451 F C -1.816 174.177 175.800 0.322 0.000 1.110 451 F CA -2.970 55.287 58.000 0.428 0.000 1.161 451 F CB -0.137 39.165 39.000 0.505 0.000 1.115 451 F HN -0.274 nan 8.300 nan 0.000 0.507 452 P HA 0.067 nan 4.420 nan 0.000 0.268 452 P C -1.998 175.519 177.300 0.361 0.000 1.205 452 P CA -0.960 62.322 63.100 0.303 0.000 0.771 452 P CB 0.412 32.234 31.700 0.203 0.000 0.858 453 P HA -0.209 nan 4.420 nan 0.000 0.216 453 P C 1.385 178.796 177.300 0.185 0.000 1.154 453 P CA 1.130 64.342 63.100 0.186 0.000 0.865 453 P CB -0.110 31.665 31.700 0.124 0.000 0.789 454 L N -2.166 119.171 121.223 0.191 0.000 2.109 454 L HA -0.037 4.312 4.340 0.014 0.000 0.207 454 L C 2.226 179.239 176.870 0.238 0.000 1.086 454 L CA 1.457 56.392 54.840 0.158 0.000 0.760 454 L CB -1.391 40.744 42.059 0.127 0.000 0.910 454 L HN -0.167 nan 8.230 nan 0.000 0.437 455 F N -0.004 120.069 119.950 0.205 0.000 2.091 455 F HA -0.265 4.270 4.527 0.014 0.000 0.299 455 F C 2.097 178.140 175.800 0.405 0.000 1.103 455 F CA 1.925 60.151 58.000 0.376 0.000 1.228 455 F CB -0.634 38.636 39.000 0.450 0.000 0.984 455 F HN 0.059 nan 8.300 nan 0.000 0.477 456 L N -0.115 121.286 121.223 0.296 0.000 2.017 456 L HA -0.224 4.125 4.340 0.014 0.000 0.208 456 L C 2.517 179.381 176.870 -0.010 0.000 1.073 456 L CA 1.771 56.691 54.840 0.134 0.000 0.745 456 L CB -0.864 41.300 42.059 0.175 0.000 0.894 456 L HN 0.149 nan 8.230 nan 0.000 0.432 457 E N -0.255 119.948 120.200 0.005 0.000 2.049 457 E HA -0.242 4.116 4.350 0.014 0.000 0.198 457 E C 2.242 178.734 176.600 -0.180 0.000 1.007 457 E CA 1.797 58.161 56.400 -0.059 0.000 0.809 457 E CB -0.102 29.581 29.700 -0.028 0.000 0.749 457 E HN 0.262 nan 8.360 nan 0.000 0.450 458 V N -0.059 119.673 119.914 -0.304 0.000 2.427 458 V HA -0.207 3.921 4.120 0.014 0.000 0.248 458 V C 1.529 177.136 176.094 -0.812 0.000 1.051 458 V CA 1.627 63.551 62.300 -0.626 0.000 1.048 458 V CB -0.312 30.931 31.823 -0.967 0.000 0.666 458 V HN 0.232 nan 8.190 nan 0.000 0.456 459 F N -1.128 118.569 119.950 -0.421 0.000 2.706 459 F HA 0.336 4.871 4.527 0.015 0.000 0.308 459 F C 1.211 176.632 175.800 -0.632 0.000 1.095 459 F CA -0.169 57.416 58.000 -0.691 0.000 1.244 459 F CB 0.480 38.672 39.000 -1.347 0.000 1.063 459 F HN 0.085 nan 8.300 nan 0.000 0.582 460 E N 0.000 120.043 120.200 -0.261 0.000 2.725 460 E HA 0.000 4.359 4.350 0.014 0.000 0.291 460 E CA 0.000 56.344 56.400 -0.094 0.000 0.976 460 E CB 0.000 29.700 29.700 0.000 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440