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 2zm4_1_A DATA FIRST_RESID 231 DATA SEQUENCE KPWWEDEWEV PRETLKLVER LGAGQFGEVW MGYYNGHTKV AVKSLKQGSM DATA SEQUENCE SPDAFLAEAN LMKQLQHQRL VRLYAVVTQE PIYIITEYME NGSLVDFLKT DATA SEQUENCE PSGIKLTINK LLDMAAQIAE GMAFIEERNY IHRDLRAANI LVSDTLSCKI DATA SEQUENCE ADFGLARLIE DNEXTAREGA KFPIKWTAPE AINYGTFTIK SDVWSFGILL DATA SEQUENCE TEIVTHGRIP YPGMTNPEVI QNLERGYRMV RPDNCPEELY QLMRLCWKER DATA SEQUENCE PEDRPTFDYL RSVLEDFFTA T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 231 K HA 0.000 nan 4.320 nan 0.000 0.191 231 K C 0.000 176.458 176.600 -0.236 0.000 0.988 231 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 231 K CB 0.000 32.460 32.500 -0.066 0.000 1.064 232 P HA 0.100 nan 4.420 nan 0.000 0.276 232 P C 1.005 177.883 177.300 -0.703 0.000 1.244 232 P CA -0.527 62.089 63.100 -0.807 0.000 0.801 232 P CB 0.253 30.897 31.700 -1.760 0.000 1.006 233 W N 1.896 122.922 121.300 -0.456 0.000 2.331 233 W HA -0.172 4.478 4.660 -0.017 0.000 0.291 233 W C 0.886 177.356 176.519 -0.082 0.000 1.214 233 W CA 0.768 58.014 57.345 -0.165 0.000 1.228 233 W CB -1.425 28.029 29.460 -0.010 0.000 1.135 233 W HN 0.475 nan 8.180 nan 0.000 0.537 234 W N 1.874 122.644 121.300 -0.884 0.000 3.216 234 W HA 0.301 4.952 4.660 -0.016 0.000 0.247 234 W C 1.221 177.588 176.519 -0.255 0.000 1.326 234 W CA 0.825 57.671 57.345 -0.832 0.000 1.564 234 W CB -1.070 27.677 29.460 -1.188 0.000 1.113 234 W HN 0.096 nan 8.180 nan 0.000 0.722 235 E N -0.397 119.645 120.200 -0.263 0.000 2.673 235 E HA -0.057 4.283 4.350 -0.017 0.000 0.215 235 E C -0.334 176.228 176.600 -0.062 0.000 0.935 235 E CA -0.147 56.164 56.400 -0.148 0.000 1.341 235 E CB 0.024 29.542 29.700 -0.302 0.000 1.277 235 E HN -0.035 nan 8.360 nan 0.000 0.667 236 D N 2.025 122.419 120.400 -0.010 0.000 2.338 236 D HA -0.052 4.578 4.640 -0.017 0.000 0.255 236 D C 1.331 177.688 176.300 0.095 0.000 1.237 236 D CA 0.123 54.174 54.000 0.086 0.000 0.883 236 D CB 0.972 41.861 40.800 0.148 0.000 1.087 236 D HN 0.123 nan 8.370 nan 0.000 0.485 237 E N 3.931 124.127 120.200 -0.008 0.000 2.164 237 E HA -0.271 4.069 4.350 -0.017 0.000 0.206 237 E C 1.549 178.016 176.600 -0.221 0.000 1.032 237 E CA 1.307 57.586 56.400 -0.202 0.000 0.832 237 E CB -0.580 28.849 29.700 -0.452 0.000 0.742 237 E HN 0.692 nan 8.360 nan 0.000 0.460 238 W N 1.853 123.158 121.300 0.009 0.000 2.519 238 W HA 0.025 4.676 4.660 -0.016 0.000 0.266 238 W C 0.898 177.452 176.519 0.059 0.000 1.253 238 W CA 0.453 57.808 57.345 0.016 0.000 1.274 238 W CB -0.235 29.230 29.460 0.010 0.000 1.114 238 W HN 0.142 nan 8.180 nan 0.000 0.596 239 E N 1.617 121.990 120.200 0.289 0.000 2.324 239 E HA 0.187 4.527 4.350 -0.017 0.000 0.271 239 E C -0.390 176.340 176.600 0.218 0.000 1.028 239 E CA 0.046 56.600 56.400 0.256 0.000 0.890 239 E CB 0.843 30.724 29.700 0.301 0.000 1.004 239 E HN -0.106 nan 8.360 nan 0.000 0.431 240 V N 2.566 122.603 119.914 0.204 0.000 2.769 240 V HA 0.735 4.845 4.120 -0.017 0.000 0.312 240 V C -2.416 173.791 176.094 0.190 0.000 1.061 240 V CA -2.454 59.977 62.300 0.218 0.000 0.931 240 V CB 1.477 33.455 31.823 0.258 0.000 1.010 240 V HN 0.707 nan 8.190 nan 0.000 0.433 241 P HA 0.246 nan 4.420 nan 0.000 0.271 241 P C 0.237 177.610 177.300 0.121 0.000 1.218 241 P CA -0.321 62.849 63.100 0.115 0.000 0.780 241 P CB 1.024 32.790 31.700 0.111 0.000 0.901 242 R N 1.496 122.037 120.500 0.069 0.000 2.237 242 R HA -0.132 4.199 4.340 -0.017 0.000 0.219 242 R C 1.081 177.437 176.300 0.093 0.000 1.080 242 R CA 1.215 57.373 56.100 0.098 0.000 0.995 242 R CB 0.008 30.327 30.300 0.032 0.000 0.875 242 R HN 0.393 nan 8.270 nan 0.000 0.462 243 E N -0.484 119.751 120.200 0.058 0.000 2.204 243 E HA -0.125 4.215 4.350 -0.017 0.000 0.195 243 E C 1.681 178.295 176.600 0.023 0.000 0.990 243 E CA 1.743 58.162 56.400 0.031 0.000 0.821 243 E CB -0.282 29.426 29.700 0.013 0.000 0.750 243 E HN 0.450 nan 8.360 nan 0.000 0.477 244 T N -1.590 113.000 114.554 0.059 0.000 3.139 244 T HA -0.028 4.312 4.350 -0.017 0.000 0.267 244 T C 0.583 175.285 174.700 0.003 0.000 1.164 244 T CA 0.442 62.528 62.100 -0.024 0.000 1.075 244 T CB -0.179 68.752 68.868 0.105 0.000 0.904 244 T HN -0.037 nan 8.240 nan 0.000 0.540 245 L N 0.689 121.954 121.223 0.071 0.000 2.365 245 L HA 0.593 4.923 4.340 -0.017 0.000 0.273 245 L C -0.311 176.560 176.870 0.001 0.000 1.000 245 L CA -0.973 53.909 54.840 0.070 0.000 0.819 245 L CB 2.363 44.476 42.059 0.089 0.000 1.284 245 L HN -0.022 nan 8.230 nan 0.000 0.418 246 K N 3.688 124.080 120.400 -0.014 0.000 2.578 246 K HA 0.446 4.756 4.320 -0.017 0.000 0.250 246 K C -1.775 174.791 176.600 -0.057 0.000 0.955 246 K CA -0.758 55.511 56.287 -0.030 0.000 0.825 246 K CB 1.551 34.058 32.500 0.012 0.000 1.151 246 K HN 0.349 nan 8.250 nan 0.000 0.432 247 L N 4.792 125.920 121.223 -0.160 0.000 2.278 247 L HA 0.201 4.531 4.340 -0.017 0.000 0.287 247 L C 0.940 177.812 176.870 0.004 0.000 1.072 247 L CA 0.066 54.789 54.840 -0.195 0.000 0.819 247 L CB 1.384 43.008 42.059 -0.725 0.000 1.176 247 L HN 0.498 nan 8.230 nan 0.000 0.435 248 V N 1.380 121.410 119.914 0.193 0.000 2.788 248 V HA 0.199 4.309 4.120 -0.017 0.000 0.241 248 V C 0.575 176.871 176.094 0.337 0.000 1.083 248 V CA 0.565 63.000 62.300 0.224 0.000 1.103 248 V CB 0.230 32.140 31.823 0.146 0.000 0.800 248 V HN 0.765 nan 8.190 nan 0.000 0.476 249 E N 0.344 120.765 120.200 0.367 0.000 2.317 249 E HA 0.309 4.649 4.350 -0.017 0.000 0.270 249 E C -0.763 175.647 176.600 -0.317 0.000 0.899 249 E CA -0.522 55.915 56.400 0.063 0.000 0.814 249 E CB 1.807 31.520 29.700 0.023 0.000 1.296 249 E HN 0.187 nan 8.360 nan 0.000 0.404 250 R N 4.140 124.042 120.500 -0.997 0.000 2.449 250 R HA 0.103 4.434 4.340 -0.017 0.000 0.296 250 R C 1.166 177.120 176.300 -0.577 0.000 1.047 250 R CA 0.276 55.552 56.100 -1.373 0.000 1.018 250 R CB 0.489 30.023 30.300 -1.276 0.000 0.962 250 R HN 0.565 nan 8.270 nan 0.000 0.428 251 L N 2.458 123.435 121.223 -0.409 0.000 2.354 251 L HA 0.266 4.596 4.340 -0.017 0.000 0.212 251 L C 1.105 177.877 176.870 -0.164 0.000 1.091 251 L CA 0.412 55.136 54.840 -0.194 0.000 0.828 251 L CB 0.247 42.254 42.059 -0.088 0.000 0.973 251 L HN 0.751 nan 8.230 nan 0.000 0.461 252 G N -0.458 108.227 108.800 -0.192 0.000 2.732 252 G HA2 0.658 4.608 3.960 -0.017 0.000 0.296 252 G HA3 0.658 4.608 3.960 -0.017 0.000 0.296 252 G C -1.963 172.880 174.900 -0.094 0.000 1.448 252 G CA 0.071 45.107 45.100 -0.108 0.000 0.911 252 G HN 0.050 nan 8.290 nan 0.000 0.528 253 A N -0.378 122.414 122.820 -0.047 0.000 2.515 253 A HA 1.046 5.356 4.320 -0.017 0.000 0.298 253 A C 0.061 177.650 177.584 0.009 0.000 1.059 253 A CA -0.023 52.011 52.037 -0.006 0.000 0.698 253 A CB 2.039 21.028 19.000 -0.018 0.000 1.289 253 A HN 2.236 nan 8.150 nan 0.000 0.404 254 G N -0.873 107.943 108.800 0.026 0.000 2.600 254 G HA2 0.435 4.385 3.960 -0.017 0.000 0.293 254 G HA3 0.435 4.385 3.960 -0.017 0.000 0.293 254 G C 0.300 175.157 174.900 -0.073 0.000 1.408 254 G CA 0.285 45.383 45.100 -0.004 0.000 0.782 254 G HN 0.836 nan 8.290 nan 0.000 0.482 255 Q N -1.224 118.433 119.800 -0.238 0.000 2.224 255 Q HA -0.197 4.133 4.340 -0.017 0.000 0.213 255 Q C 1.300 177.023 176.000 -0.462 0.000 0.998 255 Q CA 2.482 57.989 55.803 -0.493 0.000 0.895 255 Q CB -0.221 27.941 28.738 -0.960 0.000 0.926 255 Q HN 0.500 nan 8.270 nan 0.000 0.417 256 F N -1.612 118.364 119.950 0.044 0.000 2.678 256 F HA 0.440 4.957 4.527 -0.017 0.000 0.305 256 F C 0.987 176.818 175.800 0.052 0.000 1.090 256 F CA 0.384 58.415 58.000 0.052 0.000 1.272 256 F CB 1.278 40.333 39.000 0.092 0.000 1.060 256 F HN 0.178 nan 8.300 nan 0.000 0.576 257 G N -0.093 108.826 108.800 0.198 0.000 2.352 257 G HA2 0.194 4.144 3.960 -0.017 0.000 0.283 257 G HA3 0.194 4.144 3.960 -0.017 0.000 0.283 257 G C -1.559 173.446 174.900 0.175 0.000 1.308 257 G CA -1.050 44.150 45.100 0.166 0.000 0.892 257 G HN 0.001 nan 8.290 nan 0.000 0.504 258 E N -1.497 118.837 120.200 0.223 0.000 2.263 258 E HA 0.650 4.990 4.350 -0.017 0.000 0.264 258 E C -1.047 175.702 176.600 0.248 0.000 0.923 258 E CA -0.953 55.578 56.400 0.218 0.000 0.802 258 E CB 2.921 32.833 29.700 0.352 0.000 1.228 258 E HN 0.333 nan 8.360 nan 0.000 0.417 259 V N 1.942 121.917 119.914 0.101 0.000 2.443 259 V HA 0.314 4.424 4.120 -0.017 0.000 0.293 259 V C -1.262 174.828 176.094 -0.006 0.000 1.021 259 V CA -0.780 61.591 62.300 0.117 0.000 0.848 259 V CB 0.476 32.340 31.823 0.067 0.000 0.998 259 V HN 0.594 nan 8.190 nan 0.000 0.424 260 W N 4.339 125.634 121.300 -0.009 0.000 2.647 260 W HA 0.709 5.359 4.660 -0.017 0.000 0.353 260 W C 0.080 176.580 176.519 -0.030 0.000 1.080 260 W CA -0.758 56.569 57.345 -0.030 0.000 1.208 260 W CB 1.652 31.068 29.460 -0.073 0.000 1.396 260 W HN 0.295 nan 8.180 nan 0.000 0.573 261 M N 2.745 122.473 119.600 0.213 0.000 2.205 261 M HA 0.654 5.124 4.480 -0.017 0.000 0.344 261 M C -0.383 175.881 176.300 -0.060 0.000 1.085 261 M CA 0.128 55.450 55.300 0.037 0.000 1.001 261 M CB 0.527 33.118 32.600 -0.015 0.000 1.626 261 M HN 0.654 nan 8.290 nan 0.000 0.442 262 G N 3.708 112.355 108.800 -0.255 0.000 2.815 262 G HA2 0.644 4.594 3.960 -0.017 0.000 0.305 262 G HA3 0.644 4.594 3.960 -0.017 0.000 0.305 262 G C -2.371 172.218 174.900 -0.518 0.000 1.277 262 G CA -0.342 44.592 45.100 -0.277 0.000 0.795 262 G HN 0.581 nan 8.290 nan 0.000 0.528 263 Y N -0.953 119.292 120.300 -0.091 0.000 2.442 263 Y HA 0.514 5.054 4.550 -0.016 0.000 0.344 263 Y C -1.119 174.754 175.900 -0.045 0.000 0.976 263 Y CA -0.742 57.306 58.100 -0.085 0.000 1.040 263 Y CB 2.401 40.797 38.460 -0.106 0.000 1.228 263 Y HN 0.594 nan 8.280 nan 0.000 0.451 264 Y N 3.629 123.937 120.300 0.013 0.000 2.326 264 Y HA 0.267 4.808 4.550 -0.016 0.000 0.337 264 Y C 0.418 176.357 175.900 0.065 0.000 1.023 264 Y CA -0.992 57.101 58.100 -0.012 0.000 1.143 264 Y CB 0.432 38.811 38.460 -0.135 0.000 1.183 264 Y HN 0.827 nan 8.280 nan 0.000 0.485 265 N N 4.716 123.019 118.700 -0.661 0.000 2.699 265 N HA -0.289 4.441 4.740 -0.017 0.000 0.256 265 N C 1.003 176.364 175.510 -0.248 0.000 0.993 265 N CA 0.552 53.316 53.050 -0.475 0.000 0.759 265 N CB -0.891 37.262 38.487 -0.556 0.000 0.906 265 N HN 1.209 nan 8.380 nan 0.000 0.541 266 G N -0.982 107.669 108.800 -0.249 0.000 2.507 266 G HA2 -0.432 3.518 3.960 -0.017 0.000 0.240 266 G HA3 -0.432 3.518 3.960 -0.017 0.000 0.240 266 G C 0.574 175.116 174.900 -0.597 0.000 1.119 266 G CA 1.111 45.934 45.100 -0.461 0.000 0.664 266 G HN 0.685 nan 8.290 nan 0.000 0.516 267 H N -0.094 118.945 119.070 -0.052 0.000 2.615 267 H HA 0.313 4.859 4.556 -0.017 0.000 0.275 267 H C 0.806 176.240 175.328 0.177 0.000 0.981 267 H CA 0.939 56.983 56.048 -0.006 0.000 1.252 267 H CB 0.595 30.358 29.762 0.001 0.000 1.447 267 H HN 0.334 nan 8.280 nan 0.000 0.498 268 T N 2.154 116.922 114.554 0.356 0.000 2.727 268 T HA 0.162 4.502 4.350 -0.017 0.000 0.298 268 T C -0.055 174.764 174.700 0.198 0.000 0.942 268 T CA -0.587 61.700 62.100 0.311 0.000 0.997 268 T CB 0.961 70.044 68.868 0.359 0.000 0.917 268 T HN 0.140 nan 8.240 nan 0.000 0.487 269 K N 2.786 123.224 120.400 0.064 0.000 2.472 269 K HA 0.271 4.581 4.320 -0.017 0.000 0.280 269 K C 0.305 176.763 176.600 -0.237 0.000 1.028 269 K CA -0.142 55.931 56.287 -0.355 0.000 1.045 269 K CB 0.218 32.398 32.500 -0.533 0.000 0.902 269 K HN 0.510 nan 8.250 nan 0.000 0.478 270 V N -0.646 119.070 119.914 -0.329 0.000 3.126 270 V HA 0.875 4.986 4.120 -0.017 0.000 0.314 270 V C -0.855 175.206 176.094 -0.054 0.000 1.138 270 V CA -1.223 60.962 62.300 -0.191 0.000 1.034 270 V CB 1.908 33.509 31.823 -0.371 0.000 1.075 270 V HN 0.715 nan 8.190 nan 0.000 0.442 271 A N 1.156 124.019 122.820 0.071 0.000 2.330 271 A HA 0.873 5.183 4.320 -0.017 0.000 0.327 271 A C -0.801 176.805 177.584 0.037 0.000 1.155 271 A CA -0.698 51.414 52.037 0.124 0.000 0.803 271 A CB 1.631 20.737 19.000 0.176 0.000 1.208 271 A HN 1.303 nan 8.150 nan 0.000 0.477 272 V N 2.694 122.635 119.914 0.045 0.000 2.409 272 V HA 0.369 4.480 4.120 -0.017 0.000 0.291 272 V C 0.011 176.156 176.094 0.085 0.000 1.020 272 V CA -0.572 61.712 62.300 -0.028 0.000 0.848 272 V CB 1.608 33.299 31.823 -0.220 0.000 0.990 272 V HN 0.898 nan 8.190 nan 0.000 0.430 273 K N 3.398 123.878 120.400 0.133 0.000 2.240 273 K HA 0.565 4.875 4.320 -0.017 0.000 0.271 273 K C 0.002 176.842 176.600 0.400 0.000 1.018 273 K CA -0.206 56.248 56.287 0.278 0.000 0.874 273 K CB 1.109 33.782 32.500 0.290 0.000 1.098 273 K HN 0.832 nan 8.250 nan 0.000 0.458 274 S N 3.906 119.818 115.700 0.354 0.000 2.509 274 S HA 0.440 4.900 4.470 -0.017 0.000 0.297 274 S C -0.710 173.934 174.600 0.074 0.000 1.118 274 S CA -1.086 57.310 58.200 0.326 0.000 1.074 274 S CB 1.339 64.765 63.200 0.376 0.000 1.038 274 S HN 0.504 nan 8.310 nan 0.000 0.498 275 L N 2.206 123.242 121.223 -0.313 0.000 2.275 275 L HA 0.533 4.863 4.340 -0.017 0.000 0.288 275 L C 0.119 176.861 176.870 -0.213 0.000 1.046 275 L CA -0.503 54.008 54.840 -0.548 0.000 0.805 275 L CB 0.935 42.190 42.059 -1.340 0.000 1.193 275 L HN 0.889 nan 8.230 nan 0.000 0.426 276 K N 4.082 124.442 120.400 -0.067 0.000 2.361 276 K HA 0.017 4.327 4.320 -0.017 0.000 0.283 276 K C -0.059 176.513 176.600 -0.046 0.000 1.078 276 K CA 0.225 56.499 56.287 -0.023 0.000 1.041 276 K CB 0.071 32.585 32.500 0.025 0.000 0.932 276 K HN 0.737 nan 8.250 nan 0.000 0.462 277 Q N 2.453 122.216 119.800 -0.061 0.000 2.398 277 Q HA -0.097 4.233 4.340 -0.017 0.000 0.329 277 Q C 1.077 177.065 176.000 -0.019 0.000 1.079 277 Q CA 1.982 57.756 55.803 -0.049 0.000 1.041 277 Q CB 0.307 29.016 28.738 -0.047 0.000 1.084 277 Q HN 0.986 nan 8.270 nan 0.000 0.386 278 G N 1.139 109.935 108.800 -0.007 0.000 2.258 278 G HA2 -0.357 3.593 3.960 -0.017 0.000 0.233 278 G HA3 -0.357 3.593 3.960 -0.017 0.000 0.233 278 G C 0.925 175.847 174.900 0.037 0.000 1.006 278 G CA 0.556 45.662 45.100 0.010 0.000 0.620 278 G HN 0.824 nan 8.290 nan 0.000 0.511 279 S N 0.064 115.797 115.700 0.055 0.000 2.461 279 S HA 0.465 4.925 4.470 -0.017 0.000 0.228 279 S C 0.951 175.698 174.600 0.245 0.000 1.005 279 S CA 1.653 59.924 58.200 0.119 0.000 0.942 279 S CB -0.360 62.910 63.200 0.117 0.000 0.776 279 S HN 1.863 nan 8.310 nan 0.000 0.514 280 M N -1.191 118.511 119.600 0.169 0.000 3.122 280 M HA 0.373 4.843 4.480 -0.017 0.000 0.267 280 M C -0.760 175.588 176.300 0.080 0.000 0.971 280 M CA -0.668 54.716 55.300 0.141 0.000 0.788 280 M CB 1.056 33.742 32.600 0.143 0.000 1.611 280 M HN -0.075 nan 8.290 nan 0.000 0.560 281 S N 0.689 116.428 115.700 0.065 0.000 2.516 281 S HA 0.393 4.853 4.470 -0.017 0.000 0.282 281 S C -1.938 172.708 174.600 0.076 0.000 1.286 281 S CA -0.635 57.598 58.200 0.055 0.000 1.066 281 S CB 0.426 63.653 63.200 0.045 0.000 0.884 281 S HN 0.597 nan 8.310 nan 0.000 0.491 282 P HA -0.131 nan 4.420 nan 0.000 0.216 282 P C 0.933 178.306 177.300 0.122 0.000 1.150 282 P CA 1.441 64.589 63.100 0.079 0.000 0.843 282 P CB 0.002 31.724 31.700 0.035 0.000 0.787 283 D N -0.904 119.543 120.400 0.078 0.000 2.144 283 D HA -0.143 4.487 4.640 -0.017 0.000 0.199 283 D C 1.869 178.207 176.300 0.062 0.000 0.984 283 D CA 1.408 55.445 54.000 0.062 0.000 0.834 283 D CB -0.462 40.362 40.800 0.039 0.000 0.955 283 D HN 0.015 nan 8.370 nan 0.000 0.465 284 A N -0.507 122.356 122.820 0.070 0.000 1.874 284 A HA -0.037 4.273 4.320 -0.017 0.000 0.214 284 A C 2.103 179.717 177.584 0.050 0.000 1.189 284 A CA 0.857 52.918 52.037 0.040 0.000 0.615 284 A CB -1.211 17.803 19.000 0.024 0.000 0.830 284 A HN 0.387 nan 8.150 nan 0.000 0.443 285 F N 0.749 120.674 119.950 -0.042 0.000 2.063 285 F HA -0.246 4.271 4.527 -0.017 0.000 0.298 285 F C 1.923 177.710 175.800 -0.022 0.000 1.109 285 F CA 2.173 60.154 58.000 -0.032 0.000 1.212 285 F CB -0.231 38.766 39.000 -0.005 0.000 0.973 285 F HN 0.148 nan 8.300 nan 0.000 0.480 286 L N -0.589 120.708 121.223 0.124 0.000 2.156 286 L HA -0.081 4.249 4.340 -0.017 0.000 0.208 286 L C 2.711 179.535 176.870 -0.075 0.000 1.095 286 L CA 0.780 55.624 54.840 0.006 0.000 0.770 286 L CB -1.079 41.026 42.059 0.077 0.000 0.914 286 L HN 0.209 nan 8.230 nan 0.000 0.439 287 A N 0.002 122.792 122.820 -0.051 0.000 2.054 287 A HA -0.322 3.988 4.320 -0.017 0.000 0.223 287 A C 2.268 179.786 177.584 -0.110 0.000 1.169 287 A CA 2.213 54.209 52.037 -0.068 0.000 0.655 287 A CB -0.555 18.419 19.000 -0.043 0.000 0.812 287 A HN 0.533 nan 8.150 nan 0.000 0.462 288 E N -0.471 119.635 120.200 -0.157 0.000 2.072 288 E HA -0.105 4.235 4.350 -0.017 0.000 0.191 288 E C 2.239 178.717 176.600 -0.203 0.000 0.985 288 E CA 0.946 57.241 56.400 -0.176 0.000 0.801 288 E CB -0.234 29.320 29.700 -0.244 0.000 0.750 288 E HN 0.601 nan 8.360 nan 0.000 0.452 289 A N 1.529 124.210 122.820 -0.231 0.000 1.841 289 A HA -0.220 4.090 4.320 -0.017 0.000 0.214 289 A C 1.905 179.293 177.584 -0.327 0.000 1.195 289 A CA 1.597 53.475 52.037 -0.265 0.000 0.611 289 A CB -0.789 18.082 19.000 -0.215 0.000 0.835 289 A HN 0.265 nan 8.150 nan 0.000 0.443 290 N N 0.023 118.569 118.700 -0.256 0.000 2.096 290 N HA -0.222 4.508 4.740 -0.017 0.000 0.195 290 N C 1.629 177.002 175.510 -0.228 0.000 1.017 290 N CA 1.740 54.647 53.050 -0.238 0.000 0.870 290 N CB -0.706 37.698 38.487 -0.138 0.000 1.024 290 N HN 0.532 nan 8.380 nan 0.000 0.434 291 L N 0.771 121.880 121.223 -0.189 0.000 1.994 291 L HA -0.095 4.235 4.340 -0.017 0.000 0.208 291 L C 2.228 178.888 176.870 -0.351 0.000 1.071 291 L CA 1.266 55.998 54.840 -0.180 0.000 0.745 291 L CB -0.210 41.787 42.059 -0.104 0.000 0.892 291 L HN 0.126 nan 8.230 nan 0.000 0.431 292 M N -0.882 118.462 119.600 -0.426 0.000 2.346 292 M HA -0.259 4.211 4.480 -0.017 0.000 0.263 292 M C 2.038 178.066 176.300 -0.453 0.000 1.064 292 M CA 1.557 56.556 55.300 -0.500 0.000 1.083 292 M CB -0.448 31.888 32.600 -0.440 0.000 1.399 292 M HN 0.157 nan 8.290 nan 0.000 0.435 293 K N 0.073 120.147 120.400 -0.543 0.000 2.147 293 K HA -0.150 4.160 4.320 -0.017 0.000 0.205 293 K C 2.007 178.452 176.600 -0.258 0.000 1.049 293 K CA 0.966 56.856 56.287 -0.662 0.000 0.936 293 K CB -0.020 31.974 32.500 -0.843 0.000 0.722 293 K HN 0.341 nan 8.250 nan 0.000 0.446 294 Q N -0.236 119.436 119.800 -0.212 0.000 2.398 294 Q HA 0.118 4.448 4.340 -0.017 0.000 0.204 294 Q C 0.370 176.287 176.000 -0.139 0.000 0.932 294 Q CA 0.581 56.320 55.803 -0.107 0.000 0.916 294 Q CB 0.600 29.313 28.738 -0.043 0.000 1.024 294 Q HN 0.262 nan 8.270 nan 0.000 0.504 295 L N 2.311 123.389 121.223 -0.241 0.000 2.445 295 L HA 0.309 4.639 4.340 -0.017 0.000 0.252 295 L C -0.678 176.183 176.870 -0.015 0.000 1.105 295 L CA -0.135 54.611 54.840 -0.157 0.000 0.943 295 L CB 0.800 42.573 42.059 -0.475 0.000 1.277 295 L HN -0.056 nan 8.230 nan 0.000 0.465 296 Q N 2.519 122.385 119.800 0.109 0.000 2.282 296 Q HA 0.549 4.879 4.340 -0.017 0.000 0.260 296 Q C -0.897 175.034 176.000 -0.115 0.000 0.964 296 Q CA -0.602 55.204 55.803 0.006 0.000 0.880 296 Q CB 2.756 31.512 28.738 0.030 0.000 1.286 296 Q HN 0.354 nan 8.270 nan 0.000 0.445 297 H N 0.887 119.769 119.070 -0.314 0.000 3.043 297 H HA 0.024 4.570 4.556 -0.016 0.000 0.317 297 H C -0.156 175.013 175.328 -0.264 0.000 1.321 297 H CA -0.284 55.460 56.048 -0.507 0.000 1.243 297 H CB 1.540 30.670 29.762 -1.053 0.000 1.924 297 H HN 0.640 nan 8.280 nan 0.000 0.527 298 Q N 1.438 120.841 119.800 -0.662 0.000 2.234 298 Q HA -0.052 4.278 4.340 -0.017 0.000 0.206 298 Q C 1.265 177.242 176.000 -0.038 0.000 0.980 298 Q CA 1.074 56.700 55.803 -0.296 0.000 0.869 298 Q CB 0.215 28.750 28.738 -0.339 0.000 0.912 298 Q HN 0.432 nan 8.270 nan 0.000 0.436 299 R N -0.261 120.376 120.500 0.228 0.000 2.317 299 R HA 0.159 4.489 4.340 -0.017 0.000 0.208 299 R C -0.120 176.252 176.300 0.120 0.000 0.914 299 R CA 0.000 56.199 56.100 0.164 0.000 1.060 299 R CB 0.311 30.702 30.300 0.152 0.000 1.015 299 R HN 0.061 nan 8.270 nan 0.000 0.498 300 L N 0.456 121.762 121.223 0.139 0.000 2.322 300 L HA 0.285 4.615 4.340 -0.017 0.000 0.281 300 L C 0.042 176.988 176.870 0.127 0.000 1.014 300 L CA -0.810 54.138 54.840 0.180 0.000 0.815 300 L CB 1.862 44.045 42.059 0.206 0.000 1.247 300 L HN -0.294 nan 8.230 nan 0.000 0.421 301 V N 3.673 123.697 119.914 0.185 0.000 2.584 301 V HA -0.004 4.106 4.120 -0.017 0.000 0.303 301 V C 0.795 176.947 176.094 0.096 0.000 1.035 301 V CA 0.134 62.518 62.300 0.140 0.000 1.172 301 V CB 0.000 31.923 31.823 0.166 0.000 0.896 301 V HN 0.634 nan 8.190 nan 0.000 0.486 302 R N 4.018 124.559 120.500 0.070 0.000 2.265 302 R HA 0.437 4.767 4.340 -0.017 0.000 0.319 302 R C -0.454 175.897 176.300 0.085 0.000 1.006 302 R CA -0.915 55.215 56.100 0.050 0.000 0.880 302 R CB 1.095 31.426 30.300 0.052 0.000 1.077 302 R HN 0.659 nan 8.270 nan 0.000 0.454 303 L N 4.337 125.581 121.223 0.035 0.000 2.456 303 L HA 0.002 4.332 4.340 -0.017 0.000 0.272 303 L C -0.231 176.784 176.870 0.243 0.000 1.189 303 L CA 0.599 55.474 54.840 0.058 0.000 0.846 303 L CB 0.622 42.585 42.059 -0.161 0.000 1.111 303 L HN 0.745 nan 8.230 nan 0.000 0.475 304 Y N 4.394 124.771 120.300 0.129 0.000 2.526 304 Y HA 0.684 5.224 4.550 -0.017 0.000 0.265 304 Y C 0.358 176.360 175.900 0.170 0.000 1.092 304 Y CA 0.188 58.360 58.100 0.120 0.000 1.277 304 Y CB 0.549 39.019 38.460 0.016 0.000 1.228 304 Y HN 0.862 nan 8.280 nan 0.000 0.507 305 A N -0.476 122.622 122.820 0.462 0.000 2.479 305 A HA 0.531 4.841 4.320 -0.017 0.000 0.297 305 A C -1.911 175.824 177.584 0.251 0.000 0.967 305 A CA -0.241 52.033 52.037 0.394 0.000 0.606 305 A CB -0.279 18.887 19.000 0.278 0.000 1.382 305 A HN 0.507 nan 8.150 nan 0.000 0.457 306 V N -2.118 117.941 119.914 0.241 0.000 3.007 306 V HA 0.922 5.032 4.120 -0.017 0.000 0.311 306 V C -0.786 175.424 176.094 0.192 0.000 1.120 306 V CA -0.863 61.553 62.300 0.194 0.000 0.980 306 V CB 1.713 33.620 31.823 0.140 0.000 1.033 306 V HN 1.354 nan 8.190 nan 0.000 0.429 307 V N 2.867 122.894 119.914 0.188 0.000 2.325 307 V HA 0.341 4.451 4.120 -0.017 0.000 0.280 307 V C 1.138 177.235 176.094 0.004 0.000 1.016 307 V CA 0.498 62.852 62.300 0.091 0.000 0.818 307 V CB 1.471 33.345 31.823 0.085 0.000 1.019 307 V HN 1.158 nan 8.190 nan 0.000 0.434 308 T N 0.904 115.444 114.554 -0.023 0.000 3.434 308 T HA 0.200 4.540 4.350 -0.017 0.000 0.249 308 T C 0.144 174.767 174.700 -0.127 0.000 1.050 308 T CA -0.024 62.055 62.100 -0.035 0.000 0.952 308 T CB -0.076 68.812 68.868 0.034 0.000 1.046 308 T HN 0.590 nan 8.240 nan 0.000 0.590 309 Q N 0.514 120.202 119.800 -0.186 0.000 2.458 309 Q HA 0.414 4.745 4.340 -0.017 0.000 0.282 309 Q C -1.208 174.665 176.000 -0.213 0.000 1.106 309 Q CA -0.777 54.902 55.803 -0.207 0.000 0.814 309 Q CB 1.488 30.065 28.738 -0.268 0.000 1.425 309 Q HN 0.315 nan 8.270 nan 0.000 0.437 310 E N 2.648 122.739 120.200 -0.183 0.000 2.194 310 E HA 0.291 4.631 4.350 -0.017 0.000 0.284 310 E C -2.059 174.407 176.600 -0.223 0.000 1.035 310 E CA -1.680 54.609 56.400 -0.185 0.000 0.836 310 E CB 0.721 30.346 29.700 -0.125 0.000 1.070 310 E HN 0.484 nan 8.360 nan 0.000 0.401 311 P HA 0.186 nan 4.420 nan 0.000 0.286 311 P C 0.016 177.046 177.300 -0.450 0.000 1.269 311 P CA -0.455 62.457 63.100 -0.314 0.000 0.787 311 P CB 0.560 32.105 31.700 -0.258 0.000 0.920 312 I N 3.080 123.485 120.570 -0.275 0.000 2.775 312 I HA -0.060 4.100 4.170 -0.017 0.000 0.290 312 I C -0.037 176.119 176.117 0.065 0.000 1.203 312 I CA 0.770 61.992 61.300 -0.129 0.000 1.433 312 I CB -0.640 37.317 38.000 -0.072 0.000 1.354 312 I HN 0.335 nan 8.210 nan 0.000 0.579 313 Y N 5.494 125.871 120.300 0.129 0.000 2.391 313 Y HA 0.512 5.052 4.550 -0.017 0.000 0.341 313 Y C 0.189 176.229 175.900 0.233 0.000 0.965 313 Y CA -1.465 56.737 58.100 0.171 0.000 1.067 313 Y CB 1.763 40.273 38.460 0.082 0.000 1.199 313 Y HN 0.320 nan 8.280 nan 0.000 0.450 314 I N 5.625 126.441 120.570 0.411 0.000 2.330 314 I HA 0.355 4.515 4.170 -0.017 0.000 0.289 314 I C -0.809 175.380 176.117 0.120 0.000 1.001 314 I CA -0.517 60.895 61.300 0.187 0.000 1.193 314 I CB 0.893 38.900 38.000 0.011 0.000 1.345 314 I HN 0.341 nan 8.210 nan 0.000 0.461 315 I N 6.294 126.926 120.570 0.103 0.000 2.362 315 I HA 0.367 4.527 4.170 -0.017 0.000 0.289 315 I C 0.470 176.645 176.117 0.096 0.000 0.994 315 I CA 0.011 61.339 61.300 0.046 0.000 1.158 315 I CB 1.712 39.703 38.000 -0.016 0.000 1.315 315 I HN 0.577 nan 8.210 nan 0.000 0.451 316 T N 1.027 115.626 114.554 0.075 0.000 2.907 316 T HA 0.485 4.825 4.350 -0.017 0.000 0.290 316 T C -0.301 174.487 174.700 0.145 0.000 1.066 316 T CA -1.006 61.177 62.100 0.137 0.000 1.012 316 T CB 1.489 70.417 68.868 0.100 0.000 1.184 316 T HN 0.623 nan 8.240 nan 0.000 0.522 317 E N 0.417 120.743 120.200 0.210 0.000 2.502 317 E HA -0.060 4.280 4.350 -0.017 0.000 0.261 317 E C -1.355 175.336 176.600 0.153 0.000 0.974 317 E CA -0.412 56.112 56.400 0.206 0.000 0.936 317 E CB 0.204 30.005 29.700 0.169 0.000 0.926 317 E HN 0.651 nan 8.360 nan 0.000 0.459 318 Y N 5.386 125.702 120.300 0.026 0.000 2.327 318 Y HA 0.230 4.770 4.550 -0.016 0.000 0.336 318 Y C -0.564 175.329 175.900 -0.011 0.000 1.035 318 Y CA -0.868 57.226 58.100 -0.011 0.000 1.165 318 Y CB 0.847 39.283 38.460 -0.040 0.000 1.181 318 Y HN 0.469 nan 8.280 nan 0.000 0.494 319 M N 5.616 124.833 119.600 -0.638 0.000 2.101 319 M HA 0.175 4.645 4.480 -0.017 0.000 0.340 319 M C 0.695 176.568 176.300 -0.712 0.000 1.057 319 M CA -0.394 54.612 55.300 -0.490 0.000 0.984 319 M CB 1.323 33.750 32.600 -0.289 0.000 1.560 319 M HN 0.815 nan 8.290 nan 0.000 0.435 320 E N 2.655 122.619 120.200 -0.393 0.000 2.112 320 E HA -0.012 4.328 4.350 -0.017 0.000 0.190 320 E C 0.799 177.281 176.600 -0.196 0.000 0.979 320 E CA 1.292 57.565 56.400 -0.211 0.000 0.814 320 E CB 0.417 30.125 29.700 0.014 0.000 0.762 320 E HN 0.570 nan 8.360 nan 0.000 0.460 321 N N 0.136 118.676 118.700 -0.267 0.000 2.268 321 N HA 0.138 4.868 4.740 -0.017 0.000 0.204 321 N C 0.391 175.781 175.510 -0.200 0.000 1.124 321 N CA 0.699 53.577 53.050 -0.285 0.000 0.838 321 N CB 0.959 39.023 38.487 -0.706 0.000 0.994 321 N HN 0.262 nan 8.380 nan 0.000 0.489 322 G N 1.002 109.679 108.800 -0.204 0.000 2.539 322 G HA2 -0.287 3.663 3.960 -0.017 0.000 0.256 322 G HA3 -0.287 3.663 3.960 -0.017 0.000 0.256 322 G C -0.168 174.680 174.900 -0.088 0.000 1.233 322 G CA 0.009 45.027 45.100 -0.136 0.000 0.936 322 G HN 0.350 nan 8.290 nan 0.000 0.571 323 S N -0.590 115.091 115.700 -0.031 0.000 2.565 323 S HA 0.432 4.892 4.470 -0.017 0.000 0.274 323 S C 1.559 176.191 174.600 0.053 0.000 1.309 323 S CA 0.406 58.599 58.200 -0.011 0.000 1.043 323 S CB 1.256 64.450 63.200 -0.011 0.000 0.939 323 S HN 1.703 nan 8.310 nan 0.000 0.504 324 L N 6.573 127.825 121.223 0.048 0.000 1.989 324 L HA -0.030 4.300 4.340 -0.017 0.000 0.211 324 L C 2.521 179.466 176.870 0.125 0.000 1.071 324 L CA 2.165 57.072 54.840 0.111 0.000 0.749 324 L CB -1.110 40.990 42.059 0.068 0.000 0.890 324 L HN 0.704 nan 8.230 nan 0.000 0.431 325 V N 0.089 120.050 119.914 0.077 0.000 2.278 325 V HA -0.386 3.724 4.120 -0.017 0.000 0.251 325 V C 2.202 178.343 176.094 0.080 0.000 1.062 325 V CA 2.584 64.930 62.300 0.077 0.000 1.038 325 V CB -0.543 31.317 31.823 0.061 0.000 0.646 325 V HN 0.626 nan 8.190 nan 0.000 0.447 326 D N -1.036 119.412 120.400 0.080 0.000 2.123 326 D HA -0.136 4.494 4.640 -0.017 0.000 0.200 326 D C 1.864 178.234 176.300 0.118 0.000 0.976 326 D CA 1.396 55.445 54.000 0.081 0.000 0.831 326 D CB -0.438 40.402 40.800 0.066 0.000 0.974 326 D HN 0.551 nan 8.370 nan 0.000 0.469 327 F N 1.821 121.774 119.950 0.005 0.000 2.126 327 F HA -0.131 4.386 4.527 -0.017 0.000 0.299 327 F C 2.076 177.893 175.800 0.029 0.000 1.096 327 F CA 1.004 59.008 58.000 0.008 0.000 1.255 327 F CB -0.413 38.588 39.000 0.000 0.000 0.997 327 F HN -0.115 nan 8.300 nan 0.000 0.479 328 L N -0.249 120.927 121.223 -0.078 0.000 2.191 328 L HA -0.224 4.106 4.340 -0.017 0.000 0.212 328 L C 2.106 178.898 176.870 -0.130 0.000 1.103 328 L CA 1.460 56.245 54.840 -0.092 0.000 0.769 328 L CB -0.581 41.543 42.059 0.107 0.000 0.908 328 L HN 0.126 nan 8.230 nan 0.000 0.438 329 K N -0.756 119.581 120.400 -0.105 0.000 2.400 329 K HA 0.012 4.323 4.320 -0.017 0.000 0.194 329 K C 0.963 177.480 176.600 -0.138 0.000 1.033 329 K CA 0.257 56.484 56.287 -0.099 0.000 1.021 329 K CB 0.130 32.611 32.500 -0.031 0.000 0.808 329 K HN 0.367 nan 8.250 nan 0.000 0.505 330 T N -1.036 113.407 114.554 -0.186 0.000 2.828 330 T HA 0.125 4.465 4.350 -0.017 0.000 0.290 330 T C -1.879 172.715 174.700 -0.177 0.000 1.019 330 T CA -1.747 60.268 62.100 -0.142 0.000 1.031 330 T CB 0.909 69.728 68.868 -0.082 0.000 1.001 330 T HN -0.219 nan 8.240 nan 0.000 0.531 331 P HA -0.125 nan 4.420 nan 0.000 0.216 331 P C 1.827 179.054 177.300 -0.121 0.000 1.150 331 P CA 1.028 64.067 63.100 -0.101 0.000 0.843 331 P CB -0.160 31.509 31.700 -0.051 0.000 0.787 332 S N -0.673 114.956 115.700 -0.118 0.000 2.348 332 S HA -0.098 4.362 4.470 -0.017 0.000 0.221 332 S C 2.208 176.655 174.600 -0.255 0.000 1.033 332 S CA 1.777 59.915 58.200 -0.104 0.000 1.010 332 S CB -1.300 61.920 63.200 0.032 0.000 0.891 332 S HN 0.258 nan 8.310 nan 0.000 0.442 333 G N 1.438 109.885 108.800 -0.588 0.000 2.421 333 G HA2 -0.161 3.789 3.960 -0.017 0.000 0.216 333 G HA3 -0.161 3.789 3.960 -0.017 0.000 0.216 333 G C 1.367 176.078 174.900 -0.314 0.000 1.171 333 G CA 0.935 45.653 45.100 -0.637 0.000 0.775 333 G HN 0.536 nan 8.290 nan 0.000 0.543 334 I N 0.545 120.901 120.570 -0.358 0.000 2.143 334 I HA -0.283 3.877 4.170 -0.017 0.000 0.245 334 I C 2.509 178.482 176.117 -0.239 0.000 1.068 334 I CA 1.637 62.691 61.300 -0.410 0.000 1.326 334 I CB -0.095 37.729 38.000 -0.293 0.000 1.028 334 I HN 0.132 nan 8.210 nan 0.000 0.412 335 K N 0.495 120.812 120.400 -0.138 0.000 2.487 335 K HA 0.133 4.443 4.320 -0.017 0.000 0.192 335 K C 0.194 176.791 176.600 -0.005 0.000 1.027 335 K CA 0.074 56.325 56.287 -0.060 0.000 1.054 335 K CB -0.049 32.427 32.500 -0.039 0.000 0.824 335 K HN 0.265 nan 8.250 nan 0.000 0.510 336 L N 2.468 123.703 121.223 0.020 0.000 2.410 336 L HA 0.018 4.348 4.340 -0.017 0.000 0.273 336 L C 0.900 177.822 176.870 0.087 0.000 1.152 336 L CA -0.350 54.530 54.840 0.067 0.000 0.855 336 L CB 0.289 42.401 42.059 0.088 0.000 1.129 336 L HN 0.165 nan 8.230 nan 0.000 0.463 337 T N -0.434 114.161 114.554 0.068 0.000 2.856 337 T HA 0.058 4.398 4.350 -0.017 0.000 0.306 337 T C 1.188 175.924 174.700 0.060 0.000 1.062 337 T CA -0.644 61.494 62.100 0.063 0.000 1.083 337 T CB 1.062 69.968 68.868 0.063 0.000 0.984 337 T HN 0.490 nan 8.240 nan 0.000 0.542 338 I N 1.621 122.219 120.570 0.047 0.000 2.248 338 I HA -0.227 3.933 4.170 -0.017 0.000 0.248 338 I C 2.364 178.519 176.117 0.063 0.000 1.107 338 I CA 1.480 62.799 61.300 0.033 0.000 1.373 338 I CB -0.835 37.175 38.000 0.016 0.000 1.055 338 I HN 0.885 nan 8.210 nan 0.000 0.418 339 N N 0.803 119.562 118.700 0.099 0.000 2.036 339 N HA -0.346 4.384 4.740 -0.017 0.000 0.199 339 N C 2.026 177.619 175.510 0.138 0.000 1.036 339 N CA 2.308 55.466 53.050 0.180 0.000 0.870 339 N CB -0.249 38.353 38.487 0.191 0.000 1.055 339 N HN 0.237 nan 8.380 nan 0.000 0.436 340 K N 1.170 121.612 120.400 0.070 0.000 2.147 340 K HA 0.035 4.345 4.320 -0.017 0.000 0.205 340 K C 2.219 178.790 176.600 -0.049 0.000 1.049 340 K CA 0.765 57.043 56.287 -0.014 0.000 0.936 340 K CB -0.470 32.053 32.500 0.038 0.000 0.722 340 K HN 0.304 nan 8.250 nan 0.000 0.446 341 L N -0.027 121.190 121.223 -0.010 0.000 2.046 341 L HA -0.186 4.144 4.340 -0.017 0.000 0.208 341 L C 2.247 179.099 176.870 -0.030 0.000 1.077 341 L CA 1.167 55.992 54.840 -0.025 0.000 0.747 341 L CB -0.525 41.510 42.059 -0.041 0.000 0.896 341 L HN 0.156 nan 8.230 nan 0.000 0.432 342 L N -0.517 120.707 121.223 0.002 0.000 1.994 342 L HA -0.246 4.084 4.340 -0.017 0.000 0.208 342 L C 2.427 179.236 176.870 -0.102 0.000 1.071 342 L CA 1.312 56.178 54.840 0.044 0.000 0.745 342 L CB -0.761 41.413 42.059 0.192 0.000 0.892 342 L HN 0.290 nan 8.230 nan 0.000 0.431 343 D N 0.545 120.704 120.400 -0.401 0.000 2.269 343 D HA -0.298 4.332 4.640 -0.017 0.000 0.191 343 D C 2.237 178.340 176.300 -0.329 0.000 1.007 343 D CA 2.202 55.728 54.000 -0.790 0.000 0.855 343 D CB -0.207 40.045 40.800 -0.913 0.000 0.979 343 D HN 0.178 nan 8.370 nan 0.000 0.452 344 M N 0.069 119.553 119.600 -0.192 0.000 2.089 344 M HA -0.237 4.233 4.480 -0.017 0.000 0.257 344 M C 2.459 178.743 176.300 -0.027 0.000 1.071 344 M CA 2.076 57.326 55.300 -0.083 0.000 1.096 344 M CB -0.434 32.149 32.600 -0.030 0.000 1.330 344 M HN 0.169 nan 8.290 nan 0.000 0.403 345 A N 0.206 123.024 122.820 -0.003 0.000 1.978 345 A HA -0.095 4.215 4.320 -0.017 0.000 0.220 345 A C 2.334 180.018 177.584 0.167 0.000 1.170 345 A CA 1.997 54.085 52.037 0.085 0.000 0.636 345 A CB -0.896 18.144 19.000 0.065 0.000 0.810 345 A HN 0.559 nan 8.150 nan 0.000 0.448 346 A N -0.843 122.010 122.820 0.056 0.000 1.969 346 A HA -0.156 4.154 4.320 -0.017 0.000 0.218 346 A C 2.086 179.677 177.584 0.012 0.000 1.169 346 A CA 1.490 53.547 52.037 0.034 0.000 0.635 346 A CB -0.423 18.581 19.000 0.006 0.000 0.810 346 A HN 0.676 nan 8.150 nan 0.000 0.445 347 Q N -0.570 119.227 119.800 -0.005 0.000 2.123 347 Q HA 0.004 4.334 4.340 -0.017 0.000 0.199 347 Q C 1.917 177.917 176.000 0.000 0.000 0.966 347 Q CA 1.227 57.024 55.803 -0.010 0.000 0.845 347 Q CB -0.247 28.475 28.738 -0.027 0.000 0.907 347 Q HN 0.737 nan 8.270 nan 0.000 0.439 348 I N 0.776 121.372 120.570 0.044 0.000 2.252 348 I HA -0.238 3.922 4.170 -0.017 0.000 0.245 348 I C 2.392 178.502 176.117 -0.011 0.000 1.102 348 I CA 0.958 62.298 61.300 0.067 0.000 1.385 348 I CB -0.351 37.771 38.000 0.203 0.000 1.064 348 I HN 0.130 nan 8.210 nan 0.000 0.414 349 A N 0.180 122.984 122.820 -0.027 0.000 1.969 349 A HA -0.233 4.077 4.320 -0.017 0.000 0.218 349 A C 2.317 179.768 177.584 -0.221 0.000 1.169 349 A CA 1.651 53.511 52.037 -0.295 0.000 0.635 349 A CB -0.558 18.252 19.000 -0.316 0.000 0.810 349 A HN 0.484 nan 8.150 nan 0.000 0.445 350 E N -0.329 119.802 120.200 -0.115 0.000 2.077 350 E HA -0.115 4.225 4.350 -0.017 0.000 0.193 350 E C 2.091 178.602 176.600 -0.149 0.000 0.989 350 E CA 0.978 57.325 56.400 -0.090 0.000 0.800 350 E CB -0.440 29.244 29.700 -0.027 0.000 0.746 350 E HN 0.507 nan 8.360 nan 0.000 0.452 351 G N 1.458 110.173 108.800 -0.143 0.000 2.586 351 G HA2 -0.308 3.642 3.960 -0.017 0.000 0.218 351 G HA3 -0.308 3.642 3.960 -0.017 0.000 0.218 351 G C 1.473 176.259 174.900 -0.191 0.000 1.216 351 G CA 1.460 46.472 45.100 -0.146 0.000 0.786 351 G HN 0.192 nan 8.290 nan 0.000 0.583 352 M N 1.279 120.644 119.600 -0.392 0.000 2.149 352 M HA -0.025 4.445 4.480 -0.017 0.000 0.261 352 M C 2.980 179.012 176.300 -0.447 0.000 1.064 352 M CA 1.125 56.001 55.300 -0.708 0.000 1.102 352 M CB -1.523 29.937 32.600 -1.901 0.000 1.369 352 M HN 0.344 nan 8.290 nan 0.000 0.408 353 A N -0.638 122.036 122.820 -0.243 0.000 1.978 353 A HA -0.196 4.114 4.320 -0.017 0.000 0.220 353 A C 2.120 179.714 177.584 0.017 0.000 1.170 353 A CA 1.397 53.427 52.037 -0.010 0.000 0.636 353 A CB -0.963 18.047 19.000 0.017 0.000 0.810 353 A HN 0.458 nan 8.150 nan 0.000 0.448 354 F N 0.222 120.055 119.950 -0.196 0.000 2.187 354 F HA 0.007 4.524 4.527 -0.016 0.000 0.295 354 F C 1.861 177.603 175.800 -0.097 0.000 1.091 354 F CA 1.144 59.028 58.000 -0.194 0.000 1.308 354 F CB -0.220 38.511 39.000 -0.447 0.000 1.030 354 F HN 0.149 nan 8.300 nan 0.000 0.487 355 I N 0.726 121.242 120.570 -0.090 0.000 2.163 355 I HA -0.327 3.833 4.170 -0.017 0.000 0.243 355 I C 2.564 178.663 176.117 -0.031 0.000 1.085 355 I CA 2.053 63.297 61.300 -0.092 0.000 1.347 355 I CB -0.642 37.386 38.000 0.048 0.000 1.044 355 I HN 0.305 nan 8.210 nan 0.000 0.408 356 E N 1.096 121.311 120.200 0.025 0.000 2.031 356 E HA -0.309 4.031 4.350 -0.017 0.000 0.193 356 E C 2.180 178.796 176.600 0.027 0.000 0.994 356 E CA 1.460 57.924 56.400 0.107 0.000 0.800 356 E CB -0.222 29.617 29.700 0.231 0.000 0.752 356 E HN 0.380 nan 8.360 nan 0.000 0.447 357 E N 0.271 120.452 120.200 -0.031 0.000 2.209 357 E HA -0.185 4.155 4.350 -0.017 0.000 0.196 357 E C 1.369 177.905 176.600 -0.106 0.000 0.993 357 E CA 0.728 57.094 56.400 -0.057 0.000 0.819 357 E CB 0.139 29.813 29.700 -0.043 0.000 0.745 357 E HN 0.161 nan 8.360 nan 0.000 0.477 358 R N 0.672 121.064 120.500 -0.180 0.000 2.388 358 R HA 0.083 4.413 4.340 -0.017 0.000 0.247 358 R C 0.002 176.324 176.300 0.036 0.000 0.931 358 R CA -0.097 55.933 56.100 -0.117 0.000 1.082 358 R CB -0.371 29.770 30.300 -0.265 0.000 1.135 358 R HN 0.100 nan 8.270 nan 0.000 0.525 359 N N -0.050 118.652 118.700 0.004 0.000 2.780 359 N HA -0.209 4.522 4.740 -0.017 0.000 0.248 359 N C -1.175 174.256 175.510 -0.131 0.000 1.102 359 N CA 0.897 53.916 53.050 -0.050 0.000 0.697 359 N CB -1.885 36.542 38.487 -0.100 0.000 1.028 359 N HN 0.287 nan 8.380 nan 0.000 0.554 360 Y N 0.040 120.308 120.300 -0.054 0.000 2.567 360 Y HA 0.724 5.265 4.550 -0.016 0.000 0.333 360 Y C 1.157 177.076 175.900 0.031 0.000 1.106 360 Y CA -1.022 57.064 58.100 -0.023 0.000 1.157 360 Y CB 1.331 39.769 38.460 -0.037 0.000 1.277 360 Y HN 0.095 nan 8.280 nan 0.000 0.490 361 I N -1.573 119.127 120.570 0.217 0.000 2.785 361 I HA 0.409 4.569 4.170 -0.017 0.000 0.302 361 I C -0.093 176.130 176.117 0.176 0.000 1.069 361 I CA -0.778 60.635 61.300 0.188 0.000 1.045 361 I CB 2.470 40.547 38.000 0.129 0.000 1.236 361 I HN 0.682 nan 8.210 nan 0.000 0.429 362 H N 4.037 123.167 119.070 0.100 0.000 2.361 362 H HA 0.261 4.807 4.556 -0.017 0.000 0.308 362 H C 0.647 175.947 175.328 -0.046 0.000 1.053 362 H CA 1.399 57.466 56.048 0.032 0.000 1.377 362 H CB 0.621 30.382 29.762 -0.003 0.000 1.434 362 H HN 0.781 nan 8.280 nan 0.000 0.548 363 R N -0.398 120.182 120.500 0.133 0.000 3.840 363 R HA -0.166 4.164 4.340 -0.017 0.000 0.464 363 R C -0.606 175.718 176.300 0.041 0.000 0.986 363 R CA 1.182 57.231 56.100 -0.085 0.000 1.305 363 R CB -1.489 28.477 30.300 -0.556 0.000 1.950 363 R HN 0.331 nan 8.270 nan 0.000 0.526 364 D N 0.150 120.713 120.400 0.271 0.000 3.118 364 D HA 0.133 4.763 4.640 -0.017 0.000 0.352 364 D C -1.286 175.120 176.300 0.178 0.000 1.498 364 D CA -0.351 53.769 54.000 0.200 0.000 0.759 364 D CB 0.355 41.206 40.800 0.085 0.000 1.251 364 D HN 0.018 nan 8.370 nan 0.000 0.504 365 L N 2.611 123.926 121.223 0.152 0.000 2.278 365 L HA 0.543 4.873 4.340 -0.017 0.000 0.287 365 L C -0.259 176.651 176.870 0.067 0.000 1.072 365 L CA 0.331 55.152 54.840 -0.031 0.000 0.819 365 L CB -0.094 42.003 42.059 0.063 0.000 1.176 365 L HN 0.261 nan 8.230 nan 0.000 0.435 366 R N 3.718 124.194 120.500 -0.040 0.000 2.664 366 R HA 0.593 4.923 4.340 -0.017 0.000 0.260 366 R C 0.199 176.476 176.300 -0.039 0.000 1.062 366 R CA -0.279 55.805 56.100 -0.027 0.000 0.902 366 R CB 0.242 30.270 30.300 -0.454 0.000 1.258 366 R HN 0.424 nan 8.270 nan 0.000 0.465 367 A N 1.955 124.806 122.820 0.053 0.000 1.944 367 A HA -0.322 3.988 4.320 -0.017 0.000 0.222 367 A C 2.223 179.795 177.584 -0.020 0.000 1.237 367 A CA 3.080 55.135 52.037 0.030 0.000 0.668 367 A CB -1.165 17.887 19.000 0.086 0.000 0.830 367 A HN 1.020 nan 8.150 nan 0.000 0.471 368 A N -0.883 121.900 122.820 -0.062 0.000 2.076 368 A HA -0.172 4.138 4.320 -0.017 0.000 0.220 368 A C 1.556 179.091 177.584 -0.081 0.000 1.160 368 A CA 1.819 53.811 52.037 -0.075 0.000 0.653 368 A CB -0.472 18.457 19.000 -0.119 0.000 0.801 368 A HN 0.582 nan 8.150 nan 0.000 0.455 369 N N -0.425 118.214 118.700 -0.102 0.000 2.235 369 N HA 0.175 4.905 4.740 -0.017 0.000 0.209 369 N C -0.601 174.835 175.510 -0.123 0.000 1.122 369 N CA 0.063 53.047 53.050 -0.110 0.000 0.845 369 N CB 0.483 38.900 38.487 -0.116 0.000 1.004 369 N HN 0.243 nan 8.380 nan 0.000 0.499 370 I N 1.711 122.229 120.570 -0.087 0.000 2.336 370 I HA 0.321 4.481 4.170 -0.017 0.000 0.292 370 I C 0.479 176.561 176.117 -0.058 0.000 0.991 370 I CA -0.800 60.457 61.300 -0.071 0.000 1.227 370 I CB 0.709 38.683 38.000 -0.043 0.000 1.366 370 I HN -0.190 nan 8.210 nan 0.000 0.466 371 L N 5.913 127.097 121.223 -0.066 0.000 2.358 371 L HA 0.733 5.063 4.340 -0.017 0.000 0.268 371 L C -0.344 176.460 176.870 -0.110 0.000 1.032 371 L CA -1.033 53.755 54.840 -0.088 0.000 0.805 371 L CB 1.945 43.943 42.059 -0.102 0.000 1.253 371 L HN 0.173 nan 8.230 nan 0.000 0.452 372 V N -0.019 119.793 119.914 -0.170 0.000 2.709 372 V HA 0.387 4.497 4.120 -0.017 0.000 0.308 372 V C -0.108 175.820 176.094 -0.277 0.000 1.062 372 V CA -0.579 61.578 62.300 -0.239 0.000 0.901 372 V CB 2.156 33.772 31.823 -0.345 0.000 1.003 372 V HN 0.926 nan 8.190 nan 0.000 0.425 373 S N 1.635 117.200 115.700 -0.225 0.000 2.672 373 S HA 0.258 4.718 4.470 -0.017 0.000 0.276 373 S C 0.920 175.414 174.600 -0.176 0.000 1.207 373 S CA -0.074 58.028 58.200 -0.165 0.000 1.002 373 S CB 1.289 64.431 63.200 -0.098 0.000 0.998 373 S HN 0.890 nan 8.310 nan 0.000 0.542 374 D N 0.267 120.607 120.400 -0.101 0.000 2.351 374 D HA -0.147 4.483 4.640 -0.017 0.000 0.216 374 D C 1.270 177.536 176.300 -0.056 0.000 0.968 374 D CA 1.478 55.436 54.000 -0.068 0.000 0.899 374 D CB -0.789 40.012 40.800 0.001 0.000 0.907 374 D HN 0.687 nan 8.370 nan 0.000 0.514 375 T N -2.029 112.490 114.554 -0.057 0.000 3.145 375 T HA 0.299 4.639 4.350 -0.017 0.000 0.255 375 T C 1.209 175.882 174.700 -0.046 0.000 1.039 375 T CA -0.506 61.575 62.100 -0.033 0.000 0.928 375 T CB -0.547 68.312 68.868 -0.015 0.000 1.029 375 T HN 0.249 nan 8.240 nan 0.000 0.554 376 L N 1.252 122.412 121.223 -0.104 0.000 3.548 376 L HA -0.173 4.157 4.340 -0.017 0.000 0.443 376 L C 0.256 177.078 176.870 -0.079 0.000 1.286 376 L CA 0.317 55.089 54.840 -0.113 0.000 0.863 376 L CB -2.880 39.181 42.059 0.003 0.000 1.734 376 L HN 0.710 nan 8.230 nan 0.000 0.873 377 S N -2.059 113.585 115.700 -0.093 0.000 2.648 377 S HA 0.826 5.286 4.470 -0.017 0.000 0.305 377 S C -0.155 174.397 174.600 -0.080 0.000 1.094 377 S CA -0.750 57.408 58.200 -0.070 0.000 0.983 377 S CB 2.851 66.021 63.200 -0.050 0.000 1.101 377 S HN 0.259 nan 8.310 nan 0.000 0.514 378 C N 0.749 120.017 119.300 -0.055 0.000 2.667 378 C HA 0.816 5.266 4.460 -0.017 0.000 0.323 378 C C -0.374 174.598 174.990 -0.031 0.000 1.214 378 C CA -0.791 58.199 59.018 -0.048 0.000 1.721 378 C CB 1.315 29.038 27.740 -0.029 0.000 2.275 378 C HN 0.927 nan 8.230 nan 0.000 0.491 379 K N 1.685 122.069 120.400 -0.028 0.000 2.525 379 K HA 0.460 4.770 4.320 -0.017 0.000 0.254 379 K C -1.181 175.415 176.600 -0.006 0.000 0.934 379 K CA -0.552 55.736 56.287 0.001 0.000 0.802 379 K CB 1.667 34.176 32.500 0.015 0.000 1.295 379 K HN 0.465 nan 8.250 nan 0.000 0.433 380 I N 2.137 122.712 120.570 0.010 0.000 2.618 380 I HA 0.164 4.324 4.170 -0.017 0.000 0.284 380 I C 0.658 176.751 176.117 -0.040 0.000 1.146 380 I CA 0.277 61.535 61.300 -0.071 0.000 1.425 380 I CB -0.052 37.900 38.000 -0.081 0.000 1.383 380 I HN 0.707 nan 8.210 nan 0.000 0.562 381 A N 4.525 127.233 122.820 -0.187 0.000 2.437 381 A HA 0.640 4.950 4.320 -0.017 0.000 0.288 381 A C -0.348 177.010 177.584 -0.377 0.000 1.201 381 A CA -0.471 51.478 52.037 -0.147 0.000 0.795 381 A CB 0.977 19.944 19.000 -0.054 0.000 1.359 381 A HN 0.761 nan 8.150 nan 0.000 0.435 382 D N -1.593 118.683 120.400 -0.207 0.000 4.733 382 D HA -0.152 4.478 4.640 -0.017 0.000 0.239 382 D C -0.982 175.062 176.300 -0.428 0.000 1.075 382 D CA 0.841 54.732 54.000 -0.183 0.000 1.258 382 D CB -0.947 39.784 40.800 -0.114 0.000 0.761 382 D HN 0.444 nan 8.370 nan 0.000 0.378 383 F N 1.276 121.141 119.950 -0.141 0.000 2.855 383 F HA 0.365 4.882 4.527 -0.017 0.000 0.317 383 F C 2.052 177.713 175.800 -0.231 0.000 1.169 383 F CA -0.046 57.808 58.000 -0.244 0.000 1.299 383 F CB 0.864 39.753 39.000 -0.185 0.000 0.962 383 F HN 0.384 nan 8.300 nan 0.000 0.506 384 G N 0.369 109.105 108.800 -0.107 0.000 2.422 384 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.218 384 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.218 384 G C 1.378 176.206 174.900 -0.120 0.000 1.146 384 G CA 0.781 45.811 45.100 -0.117 0.000 0.769 384 G HN 0.410 nan 8.290 nan 0.000 0.547 385 L N 0.314 121.436 121.223 -0.169 0.000 2.693 385 L HA 0.412 4.742 4.340 -0.017 0.000 0.235 385 L C 1.613 178.376 176.870 -0.179 0.000 1.127 385 L CA -0.386 54.359 54.840 -0.159 0.000 0.914 385 L CB 0.088 42.056 42.059 -0.153 0.000 1.193 385 L HN 0.180 nan 8.230 nan 0.000 0.502 386 A N 1.282 123.999 122.820 -0.173 0.000 2.507 386 A HA 0.450 4.760 4.320 -0.017 0.000 0.235 386 A C 0.133 177.740 177.584 0.039 0.000 1.070 386 A CA 0.408 52.410 52.037 -0.059 0.000 0.768 386 A CB 0.230 19.279 19.000 0.080 0.000 1.011 386 A HN 0.251 nan 8.150 nan 0.000 0.502 387 R N 0.016 120.581 120.500 0.109 0.000 2.643 387 R HA 0.393 4.723 4.340 -0.017 0.000 0.269 387 R C -1.550 174.681 176.300 -0.116 0.000 1.037 387 R CA -0.886 55.228 56.100 0.024 0.000 0.894 387 R CB 1.242 31.512 30.300 -0.050 0.000 1.238 387 R HN 0.647 nan 8.270 nan 0.000 0.459 388 L N 1.697 122.696 121.223 -0.374 0.000 2.421 388 L HA 0.563 4.893 4.340 -0.017 0.000 0.263 388 L C -0.583 176.080 176.870 -0.345 0.000 1.122 388 L CA -0.260 54.124 54.840 -0.760 0.000 0.804 388 L CB 0.628 42.230 42.059 -0.762 0.000 1.150 388 L HN 0.486 nan 8.230 nan 0.000 0.457 389 I N 4.256 124.648 120.570 -0.296 0.000 2.602 389 I HA 0.173 4.333 4.170 -0.017 0.000 0.274 389 I C 0.462 176.504 176.117 -0.124 0.000 1.191 389 I CA -0.367 60.843 61.300 -0.149 0.000 1.068 389 I CB 1.142 39.087 38.000 -0.090 0.000 1.274 389 I HN 0.810 nan 8.210 nan 0.000 0.485 390 E N 4.051 124.189 120.200 -0.105 0.000 2.005 390 E HA -0.051 4.289 4.350 -0.017 0.000 0.191 390 E C 0.095 176.667 176.600 -0.047 0.000 0.987 390 E CA 0.858 57.214 56.400 -0.073 0.000 0.814 390 E CB -0.158 29.505 29.700 -0.062 0.000 0.772 390 E HN 0.456 nan 8.360 nan 0.000 0.453 391 D N 1.577 121.954 120.400 -0.037 0.000 2.417 391 D HA 0.013 4.643 4.640 -0.017 0.000 0.250 391 D C 0.458 176.747 176.300 -0.018 0.000 1.166 391 D CA 0.070 54.057 54.000 -0.023 0.000 0.881 391 D CB 0.568 41.358 40.800 -0.017 0.000 1.164 391 D HN 0.106 nan 8.370 nan 0.000 0.467 392 N N 1.741 120.435 118.700 -0.009 0.000 2.322 392 N HA -0.155 4.575 4.740 -0.017 0.000 0.189 392 N C 0.284 175.803 175.510 0.014 0.000 1.012 392 N CA 1.150 54.200 53.050 -0.000 0.000 0.880 392 N CB 0.378 38.867 38.487 0.004 0.000 0.967 392 N HN 0.506 nan 8.380 nan 0.000 0.439 396 A N 2.352 125.323 122.820 0.251 0.000 2.259 396 A HA 0.860 5.170 4.320 -0.017 0.000 0.278 396 A C 0.751 178.451 177.584 0.195 0.000 1.107 396 A CA -0.491 51.701 52.037 0.258 0.000 0.828 396 A CB 0.299 19.581 19.000 0.470 0.000 1.111 396 A HN 0.881 nan 8.150 nan 0.000 0.498 397 R N -0.520 120.074 120.500 0.155 0.000 2.840 397 R HA -0.092 4.238 4.340 -0.017 0.000 0.272 397 R C 0.844 177.211 176.300 0.111 0.000 0.975 397 R CA 1.605 57.767 56.100 0.102 0.000 1.132 397 R CB 0.064 30.404 30.300 0.066 0.000 1.024 397 R HN 0.821 nan 8.270 nan 0.000 0.455 398 E N -0.055 120.189 120.200 0.073 0.000 2.413 398 E HA 0.097 4.437 4.350 -0.017 0.000 0.203 398 E C 0.361 176.992 176.600 0.051 0.000 0.957 398 E CA 0.553 56.997 56.400 0.073 0.000 0.950 398 E CB 0.348 30.084 29.700 0.060 0.000 0.957 398 E HN 0.786 nan 8.360 nan 0.000 0.497 399 G N 1.223 110.039 108.800 0.027 0.000 3.471 399 G HA2 0.344 4.294 3.960 -0.017 0.000 0.254 399 G HA3 0.344 4.294 3.960 -0.017 0.000 0.254 399 G C -0.225 174.656 174.900 -0.032 0.000 1.199 399 G CA 0.239 45.341 45.100 0.003 0.000 1.683 399 G HN 0.131 nan 8.290 nan 0.000 0.625 400 A N 1.804 124.602 122.820 -0.037 0.000 2.332 400 A HA 0.686 4.996 4.320 -0.017 0.000 0.300 400 A C -0.006 177.406 177.584 -0.287 0.000 1.153 400 A CA -0.868 51.075 52.037 -0.158 0.000 0.764 400 A CB 1.205 20.190 19.000 -0.025 0.000 1.174 400 A HN 0.358 nan 8.150 nan 0.000 0.467 401 K N 2.264 122.376 120.400 -0.480 0.000 2.221 401 K HA 0.753 5.063 4.320 -0.017 0.000 0.258 401 K C -1.800 174.416 176.600 -0.639 0.000 0.944 401 K CA -0.273 55.793 56.287 -0.369 0.000 0.823 401 K CB 1.434 33.851 32.500 -0.139 0.000 1.113 401 K HN 0.333 nan 8.250 nan 0.000 0.431 402 F N 1.115 121.134 119.950 0.115 0.000 2.577 402 F HA 0.378 4.893 4.527 -0.020 0.000 0.318 402 F C -2.043 173.845 175.800 0.147 0.000 1.065 402 F CA -2.721 55.366 58.000 0.145 0.000 0.929 402 F CB 1.047 40.190 39.000 0.238 0.000 1.237 402 F HN 0.389 nan 8.300 nan 0.000 0.468 403 P HA 0.008 nan 4.420 nan 0.000 0.257 403 P C 1.028 178.553 177.300 0.375 0.000 1.162 403 P CA 0.454 63.756 63.100 0.337 0.000 0.762 403 P CB 0.458 32.369 31.700 0.351 0.000 0.753 404 I N 2.871 123.604 120.570 0.272 0.000 2.394 404 I HA -0.190 3.970 4.170 -0.017 0.000 0.251 404 I C 1.817 178.039 176.117 0.175 0.000 1.136 404 I CA 1.459 62.860 61.300 0.167 0.000 1.425 404 I CB -0.656 37.381 38.000 0.061 0.000 1.079 404 I HN 0.422 nan 8.210 nan 0.000 0.425 405 K N -0.524 120.024 120.400 0.246 0.000 2.365 405 K HA -0.087 4.223 4.320 -0.017 0.000 0.197 405 K C 1.761 178.431 176.600 0.116 0.000 1.042 405 K CA 0.770 57.100 56.287 0.072 0.000 0.987 405 K CB 0.075 32.470 32.500 -0.175 0.000 0.779 405 K HN 0.426 nan 8.250 nan 0.000 0.484 406 W N 1.734 123.190 121.300 0.260 0.000 2.907 406 W HA 0.105 4.755 4.660 -0.018 0.000 0.271 406 W C 0.150 176.872 176.519 0.337 0.000 1.253 406 W CA 0.106 57.635 57.345 0.306 0.000 1.501 406 W CB 0.483 30.086 29.460 0.238 0.000 1.047 406 W HN -0.192 nan 8.180 nan 0.000 0.610 407 T N 1.600 116.402 114.554 0.413 0.000 2.771 407 T HA 0.492 4.832 4.350 -0.017 0.000 0.291 407 T C 0.343 174.904 174.700 -0.233 0.000 0.954 407 T CA -0.376 61.829 62.100 0.176 0.000 1.045 407 T CB 1.845 70.825 68.868 0.187 0.000 0.917 407 T HN -0.013 nan 8.240 nan 0.000 0.484 408 A N 5.589 128.109 122.820 -0.499 0.000 2.561 408 A HA 0.265 4.575 4.320 -0.017 0.000 0.234 408 A C -0.963 176.094 177.584 -0.879 0.000 1.055 408 A CA -0.931 50.403 52.037 -1.171 0.000 0.756 408 A CB -0.304 18.322 19.000 -0.622 0.000 0.986 408 A HN 0.553 nan 8.150 nan 0.000 0.505 409 P HA -0.308 nan 4.420 nan 0.000 0.218 409 P C 1.528 178.470 177.300 -0.596 0.000 1.165 409 P CA 2.074 64.800 63.100 -0.624 0.000 0.922 409 P CB -0.001 31.380 31.700 -0.531 0.000 0.794 410 E N -0.114 119.739 120.200 -0.578 0.000 2.160 410 E HA -0.196 4.145 4.350 -0.017 0.000 0.195 410 E C 1.847 178.081 176.600 -0.610 0.000 0.991 410 E CA 1.955 57.980 56.400 -0.624 0.000 0.810 410 E CB -1.108 28.394 29.700 -0.329 0.000 0.742 410 E HN 0.213 nan 8.360 nan 0.000 0.466 411 A N 1.284 123.703 122.820 -0.669 0.000 1.898 411 A HA 0.044 4.354 4.320 -0.017 0.000 0.214 411 A C 2.381 179.630 177.584 -0.559 0.000 1.183 411 A CA 0.973 52.456 52.037 -0.924 0.000 0.622 411 A CB -0.534 17.458 19.000 -1.680 0.000 0.824 411 A HN 0.204 nan 8.150 nan 0.000 0.444 412 I N 0.586 120.914 120.570 -0.403 0.000 2.286 412 I HA -0.250 3.910 4.170 -0.017 0.000 0.248 412 I C 1.843 177.848 176.117 -0.187 0.000 1.115 412 I CA 1.197 62.394 61.300 -0.171 0.000 1.392 412 I CB -0.236 37.672 38.000 -0.153 0.000 1.065 412 I HN 0.266 nan 8.210 nan 0.000 0.418 413 N N -0.885 117.585 118.700 -0.382 0.000 2.395 413 N HA -0.060 4.670 4.740 -0.017 0.000 0.175 413 N C 0.910 176.359 175.510 -0.101 0.000 1.029 413 N CA 1.081 53.903 53.050 -0.379 0.000 0.897 413 N CB 0.222 38.310 38.487 -0.664 0.000 0.991 413 N HN 0.363 nan 8.380 nan 0.000 0.441 414 Y N -1.563 118.684 120.300 -0.088 0.000 2.540 414 Y HA 0.370 4.916 4.550 -0.006 0.000 0.257 414 Y C 1.630 177.508 175.900 -0.037 0.000 1.090 414 Y CA -0.421 57.643 58.100 -0.059 0.000 1.242 414 Y CB -0.094 38.320 38.460 -0.076 0.000 1.325 414 Y HN -0.012 nan 8.280 nan 0.000 0.544 415 G N 1.313 110.145 108.800 0.053 0.000 2.175 415 G HA2 -0.323 3.627 3.960 -0.017 0.000 0.265 415 G HA3 -0.323 3.627 3.960 -0.017 0.000 0.265 415 G C 0.448 175.370 174.900 0.038 0.000 0.979 415 G CA 0.753 45.901 45.100 0.081 0.000 0.663 415 G HN 0.524 nan 8.290 nan 0.000 0.533 416 T N -1.074 113.459 114.554 -0.034 0.000 2.737 416 T HA 0.647 4.987 4.350 -0.017 0.000 0.296 416 T C -0.146 174.452 174.700 -0.169 0.000 0.922 416 T CA -0.589 61.514 62.100 0.004 0.000 1.079 416 T CB 0.840 69.747 68.868 0.065 0.000 0.892 416 T HN 0.261 nan 8.240 nan 0.000 0.514 417 F N 2.453 122.380 119.950 -0.037 0.000 2.480 417 F HA 0.686 5.204 4.527 -0.015 0.000 0.329 417 F C 1.034 176.827 175.800 -0.012 0.000 1.091 417 F CA -0.504 57.463 58.000 -0.055 0.000 0.972 417 F CB 2.530 41.475 39.000 -0.091 0.000 1.150 417 F HN 0.942 nan 8.300 nan 0.000 0.467 418 T N -0.318 114.347 114.554 0.186 0.000 2.812 418 T HA 0.323 4.663 4.350 -0.017 0.000 0.294 418 T C 0.457 175.256 174.700 0.164 0.000 1.159 418 T CA -0.626 61.556 62.100 0.137 0.000 1.008 418 T CB 1.069 69.983 68.868 0.076 0.000 1.289 418 T HN 0.432 nan 8.240 nan 0.000 0.514 419 I N 0.950 121.608 120.570 0.145 0.000 2.502 419 I HA -0.049 4.111 4.170 -0.017 0.000 0.258 419 I C 1.928 178.127 176.117 0.137 0.000 1.172 419 I CA 1.548 62.964 61.300 0.193 0.000 1.430 419 I CB -0.429 37.677 38.000 0.178 0.000 1.086 419 I HN 0.561 nan 8.210 nan 0.000 0.440 420 K N -0.135 120.313 120.400 0.080 0.000 2.296 420 K HA 0.105 4.415 4.320 -0.017 0.000 0.200 420 K C 2.029 178.703 176.600 0.124 0.000 1.048 420 K CA 1.095 57.408 56.287 0.043 0.000 0.966 420 K CB -0.207 32.311 32.500 0.031 0.000 0.754 420 K HN 0.410 nan 8.250 nan 0.000 0.466 421 S N 1.396 117.187 115.700 0.151 0.000 2.436 421 S HA -0.059 4.401 4.470 -0.017 0.000 0.228 421 S C 1.289 176.083 174.600 0.323 0.000 1.014 421 S CA 0.739 59.047 58.200 0.180 0.000 0.950 421 S CB -0.052 63.190 63.200 0.070 0.000 0.784 421 S HN 0.182 nan 8.310 nan 0.000 0.504 422 D N 1.598 122.206 120.400 0.346 0.000 2.178 422 D HA 0.017 4.647 4.640 -0.017 0.000 0.202 422 D C 1.901 178.497 176.300 0.493 0.000 0.974 422 D CA 0.449 54.721 54.000 0.453 0.000 0.841 422 D CB -0.364 40.753 40.800 0.528 0.000 0.953 422 D HN 0.182 nan 8.370 nan 0.000 0.478 423 V N 0.780 120.822 119.914 0.212 0.000 2.594 423 V HA -0.171 3.939 4.120 -0.017 0.000 0.253 423 V C 1.963 178.203 176.094 0.243 0.000 1.069 423 V CA 0.982 63.244 62.300 -0.063 0.000 1.082 423 V CB -0.240 31.360 31.823 -0.371 0.000 0.680 423 V HN 0.412 nan 8.190 nan 0.000 0.469 424 W N 0.849 122.255 121.300 0.177 0.000 2.407 424 W HA -0.140 4.513 4.660 -0.012 0.000 0.305 424 W C 2.424 179.166 176.519 0.371 0.000 1.196 424 W CA 1.797 59.307 57.345 0.274 0.000 1.311 424 W CB -0.505 29.094 29.460 0.232 0.000 1.135 424 W HN 0.361 nan 8.180 nan 0.000 0.514 425 S N 0.840 116.949 115.700 0.681 0.000 2.383 425 S HA -0.216 4.244 4.470 -0.017 0.000 0.227 425 S C 1.594 176.470 174.600 0.461 0.000 1.026 425 S CA 1.375 59.942 58.200 0.612 0.000 0.981 425 S CB -1.164 62.366 63.200 0.549 0.000 0.818 425 S HN 0.285 nan 8.310 nan 0.000 0.472 426 F N 2.986 123.127 119.950 0.320 0.000 2.126 426 F HA -0.086 4.431 4.527 -0.017 0.000 0.299 426 F C 2.306 178.166 175.800 0.101 0.000 1.096 426 F CA 1.208 59.347 58.000 0.233 0.000 1.255 426 F CB -0.965 38.239 39.000 0.340 0.000 0.997 426 F HN 0.231 nan 8.300 nan 0.000 0.479 427 G N 1.116 109.948 108.800 0.053 0.000 2.459 427 G HA2 -0.262 3.688 3.960 -0.017 0.000 0.217 427 G HA3 -0.262 3.688 3.960 -0.017 0.000 0.217 427 G C 1.633 176.561 174.900 0.045 0.000 1.183 427 G CA 1.205 46.134 45.100 -0.284 0.000 0.776 427 G HN 0.351 nan 8.290 nan 0.000 0.552 428 I N 0.870 121.645 120.570 0.342 0.000 2.208 428 I HA -0.121 4.039 4.170 -0.017 0.000 0.245 428 I C 2.709 178.874 176.117 0.081 0.000 1.097 428 I CA 0.785 62.199 61.300 0.190 0.000 1.363 428 I CB -1.367 36.661 38.000 0.046 0.000 1.051 428 I HN 0.180 nan 8.210 nan 0.000 0.413 429 L N 0.645 121.924 121.223 0.093 0.000 2.042 429 L HA -0.216 4.114 4.340 -0.017 0.000 0.210 429 L C 2.624 179.414 176.870 -0.134 0.000 1.076 429 L CA 1.411 56.270 54.840 0.032 0.000 0.749 429 L CB -0.182 41.855 42.059 -0.035 0.000 0.893 429 L HN 0.170 nan 8.230 nan 0.000 0.432 430 L N -0.392 120.641 121.223 -0.316 0.000 2.189 430 L HA -0.232 4.098 4.340 -0.017 0.000 0.214 430 L C 2.626 179.427 176.870 -0.116 0.000 1.097 430 L CA 1.737 56.416 54.840 -0.269 0.000 0.764 430 L CB -1.060 40.805 42.059 -0.323 0.000 0.900 430 L HN 0.518 nan 8.230 nan 0.000 0.436 431 T N -3.620 110.906 114.554 -0.047 0.000 2.896 431 T HA -0.123 4.217 4.350 -0.017 0.000 0.263 431 T C 1.560 176.242 174.700 -0.030 0.000 1.050 431 T CA 0.887 62.977 62.100 -0.017 0.000 1.140 431 T CB -0.222 68.641 68.868 -0.009 0.000 0.877 431 T HN 0.400 nan 8.240 nan 0.000 0.457 432 E N 1.142 121.344 120.200 0.003 0.000 2.085 432 E HA -0.034 4.306 4.350 -0.017 0.000 0.194 432 E C 2.199 178.789 176.600 -0.017 0.000 0.994 432 E CA 1.213 57.636 56.400 0.038 0.000 0.801 432 E CB -0.373 29.406 29.700 0.132 0.000 0.743 432 E HN 0.500 nan 8.360 nan 0.000 0.453 433 I N 0.592 121.130 120.570 -0.053 0.000 2.179 433 I HA -0.228 3.932 4.170 -0.017 0.000 0.242 433 I C 2.492 178.504 176.117 -0.176 0.000 1.088 433 I CA 0.861 62.108 61.300 -0.088 0.000 1.357 433 I CB -0.119 37.827 38.000 -0.090 0.000 1.051 433 I HN 0.038 nan 8.210 nan 0.000 0.409 434 V N 0.683 120.505 119.914 -0.153 0.000 2.667 434 V HA -0.161 3.950 4.120 -0.017 0.000 0.252 434 V C 2.034 177.995 176.094 -0.223 0.000 1.065 434 V CA 2.168 64.357 62.300 -0.184 0.000 1.083 434 V CB -0.385 31.381 31.823 -0.095 0.000 0.692 434 V HN 0.639 nan 8.190 nan 0.000 0.468 435 T N -4.038 110.426 114.554 -0.149 0.000 3.176 435 T HA 0.163 4.503 4.350 -0.017 0.000 0.263 435 T C 0.525 175.229 174.700 0.007 0.000 1.021 435 T CA -0.050 62.010 62.100 -0.065 0.000 0.905 435 T CB -0.313 68.542 68.868 -0.022 0.000 1.057 435 T HN 0.559 nan 8.240 nan 0.000 0.558 436 H N 0.822 119.885 119.070 -0.012 0.000 2.770 436 H HA -0.198 4.348 4.556 -0.016 0.000 0.309 436 H C 1.572 176.898 175.328 -0.003 0.000 1.206 436 H CA 1.141 57.177 56.048 -0.020 0.000 1.147 436 H CB -1.767 27.972 29.762 -0.039 0.000 1.422 436 H HN 0.922 nan 8.280 nan 0.000 0.420 437 G N -0.272 108.579 108.800 0.084 0.000 2.217 437 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.246 437 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.246 437 G C 0.521 175.481 174.900 0.099 0.000 0.990 437 G CA 0.466 45.622 45.100 0.095 0.000 0.627 437 G HN 0.697 nan 8.290 nan 0.000 0.522 438 R N 1.071 121.619 120.500 0.080 0.000 2.587 438 R HA 0.163 4.493 4.340 -0.017 0.000 0.268 438 R C 0.897 177.242 176.300 0.075 0.000 0.978 438 R CA 0.041 56.181 56.100 0.067 0.000 1.097 438 R CB -0.051 30.274 30.300 0.042 0.000 0.917 438 R HN 0.356 nan 8.270 nan 0.000 0.414 439 I N 6.641 127.263 120.570 0.087 0.000 2.710 439 I HA 0.011 4.171 4.170 -0.017 0.000 0.286 439 I C -1.582 174.518 176.117 -0.028 0.000 1.181 439 I CA -1.487 59.871 61.300 0.096 0.000 1.430 439 I CB 0.479 38.553 38.000 0.123 0.000 1.367 439 I HN 0.567 nan 8.210 nan 0.000 0.577 440 P HA -0.001 nan 4.420 nan 0.000 0.271 440 P C -0.905 176.319 177.300 -0.127 0.000 1.233 440 P CA -0.051 62.865 63.100 -0.306 0.000 0.789 440 P CB 0.118 31.463 31.700 -0.592 0.000 0.951 441 Y N -2.996 117.209 120.300 -0.158 0.000 3.001 441 Y HA -0.161 4.380 4.550 -0.015 0.000 0.187 441 Y C -1.713 174.147 175.900 -0.068 0.000 1.462 441 Y CA -0.421 57.610 58.100 -0.115 0.000 0.936 441 Y CB -2.812 35.569 38.460 -0.131 0.000 1.337 441 Y HN 0.392 nan 8.280 nan 0.000 0.428 442 P HA 0.068 nan 4.420 nan 0.000 0.259 442 P C 1.062 178.387 177.300 0.043 0.000 1.163 442 P CA 2.182 65.297 63.100 0.026 0.000 0.760 442 P CB 0.465 32.166 31.700 0.001 0.000 0.762 443 G N 2.477 111.301 108.800 0.040 0.000 2.225 443 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.267 443 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.267 443 G C -0.034 174.887 174.900 0.035 0.000 1.024 443 G CA 0.034 45.154 45.100 0.034 0.000 0.784 443 G HN 0.484 nan 8.290 nan 0.000 0.507 444 M N 1.295 120.922 119.600 0.044 0.000 2.311 444 M HA 0.414 4.884 4.480 -0.017 0.000 0.325 444 M C 0.996 177.300 176.300 0.006 0.000 1.061 444 M CA -0.398 54.914 55.300 0.021 0.000 0.957 444 M CB 1.768 34.378 32.600 0.016 0.000 1.646 444 M HN 0.310 nan 8.290 nan 0.000 0.434 445 T N -1.257 113.292 114.554 -0.007 0.000 2.640 445 T HA 0.122 4.462 4.350 -0.017 0.000 0.316 445 T C 0.905 175.578 174.700 -0.045 0.000 1.036 445 T CA -0.283 61.810 62.100 -0.013 0.000 1.009 445 T CB 0.504 69.366 68.868 -0.011 0.000 1.017 445 T HN 0.617 nan 8.240 nan 0.000 0.530 446 N N 1.362 120.040 118.700 -0.036 0.000 2.171 446 N HA 0.047 4.777 4.740 -0.017 0.000 0.184 446 N C -0.948 174.507 175.510 -0.091 0.000 1.021 446 N CA 0.757 53.766 53.050 -0.068 0.000 0.854 446 N CB -1.784 36.688 38.487 -0.025 0.000 0.994 446 N HN 0.529 nan 8.380 nan 0.000 0.426 447 P HA -0.081 nan 4.420 nan 0.000 0.219 447 P C 1.101 178.351 177.300 -0.083 0.000 1.146 447 P CA 1.145 64.205 63.100 -0.067 0.000 0.808 447 P CB 0.063 31.737 31.700 -0.044 0.000 0.779 448 E N -0.537 119.615 120.200 -0.081 0.000 2.028 448 E HA -0.112 4.228 4.350 -0.017 0.000 0.191 448 E C 2.010 178.525 176.600 -0.141 0.000 0.988 448 E CA 1.137 57.486 56.400 -0.084 0.000 0.799 448 E CB -0.765 28.903 29.700 -0.054 0.000 0.755 448 E HN 0.030 nan 8.360 nan 0.000 0.447 449 V N 1.829 121.605 119.914 -0.229 0.000 2.252 449 V HA -0.308 3.802 4.120 -0.017 0.000 0.249 449 V C 2.345 178.246 176.094 -0.321 0.000 1.056 449 V CA 1.872 63.910 62.300 -0.437 0.000 1.022 449 V CB -0.555 30.854 31.823 -0.692 0.000 0.641 449 V HN 0.240 nan 8.190 nan 0.000 0.445 450 I N 0.122 120.557 120.570 -0.224 0.000 2.127 450 I HA -0.329 3.831 4.170 -0.017 0.000 0.241 450 I C 2.797 178.830 176.117 -0.140 0.000 1.075 450 I CA 2.226 63.426 61.300 -0.168 0.000 1.334 450 I CB -0.634 37.288 38.000 -0.130 0.000 1.040 450 I HN 0.470 nan 8.210 nan 0.000 0.405 451 Q N 1.388 121.112 119.800 -0.127 0.000 2.096 451 Q HA -0.262 4.068 4.340 -0.017 0.000 0.204 451 Q C 1.807 177.721 176.000 -0.144 0.000 0.982 451 Q CA 1.914 57.646 55.803 -0.118 0.000 0.850 451 Q CB -0.422 28.258 28.738 -0.096 0.000 0.901 451 Q HN 0.584 nan 8.270 nan 0.000 0.422 452 N N 0.597 119.214 118.700 -0.139 0.000 2.084 452 N HA -0.103 4.627 4.740 -0.017 0.000 0.190 452 N C 2.184 177.631 175.510 -0.104 0.000 1.030 452 N CA 1.515 54.484 53.050 -0.135 0.000 0.849 452 N CB -0.195 38.287 38.487 -0.008 0.000 1.012 452 N HN 0.299 nan 8.380 nan 0.000 0.423 453 L N 1.516 122.698 121.223 -0.068 0.000 2.081 453 L HA -0.177 4.153 4.340 -0.017 0.000 0.212 453 L C 2.083 178.937 176.870 -0.026 0.000 1.080 453 L CA 1.328 56.166 54.840 -0.003 0.000 0.754 453 L CB -0.479 41.583 42.059 0.005 0.000 0.893 453 L HN 0.186 nan 8.230 nan 0.000 0.433 454 E N -0.008 120.144 120.200 -0.080 0.000 2.150 454 E HA -0.150 4.190 4.350 -0.017 0.000 0.193 454 E C 2.255 178.801 176.600 -0.090 0.000 0.985 454 E CA 0.511 56.865 56.400 -0.075 0.000 0.814 454 E CB -0.011 29.639 29.700 -0.084 0.000 0.752 454 E HN 0.429 nan 8.360 nan 0.000 0.466 455 R N -0.409 119.990 120.500 -0.168 0.000 2.241 455 R HA -0.070 4.260 4.340 -0.017 0.000 0.224 455 R C 1.337 177.560 176.300 -0.128 0.000 1.101 455 R CA 0.766 56.722 56.100 -0.241 0.000 0.995 455 R CB 0.020 29.968 30.300 -0.586 0.000 0.870 455 R HN 0.308 nan 8.270 nan 0.000 0.463 456 G N -0.894 107.887 108.800 -0.031 0.000 2.159 456 G HA2 -0.239 3.711 3.960 -0.017 0.000 0.227 456 G HA3 -0.239 3.711 3.960 -0.017 0.000 0.227 456 G C -0.200 174.846 174.900 0.242 0.000 0.986 456 G CA -0.344 44.811 45.100 0.091 0.000 0.651 456 G HN 0.129 nan 8.290 nan 0.000 0.523 457 Y N 0.641 120.967 120.300 0.044 0.000 2.300 457 Y HA 0.816 5.357 4.550 -0.015 0.000 0.328 457 Y C 1.188 177.124 175.900 0.060 0.000 1.270 457 Y CA -1.185 56.947 58.100 0.054 0.000 1.352 457 Y CB 0.616 39.102 38.460 0.043 0.000 1.286 457 Y HN 0.097 nan 8.280 nan 0.000 0.536 458 R N 0.625 121.268 120.500 0.238 0.000 2.950 458 R HA 0.386 4.716 4.340 -0.017 0.000 0.253 458 R C -0.557 175.801 176.300 0.097 0.000 1.168 458 R CA -1.497 54.662 56.100 0.099 0.000 1.014 458 R CB 1.304 31.671 30.300 0.113 0.000 1.228 458 R HN 0.780 nan 8.270 nan 0.000 0.487 459 M N 1.456 120.978 119.600 -0.132 0.000 2.248 459 M HA 0.051 4.522 4.480 -0.017 0.000 0.345 459 M C -0.326 176.028 176.300 0.090 0.000 1.243 459 M CA -0.079 55.125 55.300 -0.160 0.000 1.090 459 M CB 0.626 32.787 32.600 -0.732 0.000 1.683 459 M HN 0.180 nan 8.290 nan 0.000 0.450 460 V N 6.686 126.619 119.914 0.032 0.000 2.694 460 V HA -0.059 4.051 4.120 -0.017 0.000 0.306 460 V C 0.587 176.622 176.094 -0.099 0.000 1.054 460 V CA 0.283 62.572 62.300 -0.019 0.000 1.161 460 V CB -0.057 31.742 31.823 -0.040 0.000 0.916 460 V HN 0.826 nan 8.190 nan 0.000 0.490 461 R N 4.893 125.183 120.500 -0.350 0.000 2.549 461 R HA 0.042 4.373 4.340 -0.017 0.000 0.336 461 R C -2.183 173.951 176.300 -0.277 0.000 0.891 461 R CA -1.004 54.715 56.100 -0.635 0.000 1.102 461 R CB -0.590 29.252 30.300 -0.764 0.000 0.899 461 R HN 0.519 nan 8.270 nan 0.000 0.407 462 P HA -0.157 nan 4.420 nan 0.000 0.266 462 P C -0.314 176.921 177.300 -0.109 0.000 1.180 462 P CA 0.360 63.400 63.100 -0.100 0.000 0.765 462 P CB 0.429 32.098 31.700 -0.053 0.000 0.806 463 D N 2.879 123.234 120.400 -0.075 0.000 2.493 463 D HA -0.066 4.564 4.640 -0.017 0.000 0.240 463 D C 0.486 176.754 176.300 -0.053 0.000 1.142 463 D CA 0.688 54.652 54.000 -0.059 0.000 0.872 463 D CB -0.125 40.654 40.800 -0.035 0.000 1.173 463 D HN 0.387 nan 8.370 nan 0.000 0.467 464 N N 1.062 119.730 118.700 -0.054 0.000 2.725 464 N HA -0.228 4.502 4.740 -0.017 0.000 0.251 464 N C -0.395 175.083 175.510 -0.054 0.000 1.031 464 N CA 0.335 53.357 53.050 -0.046 0.000 0.720 464 N CB -1.753 36.721 38.487 -0.022 0.000 0.930 464 N HN 0.289 nan 8.380 nan 0.000 0.543 465 C N 1.288 120.544 119.300 -0.072 0.000 2.251 465 C HA 0.396 4.846 4.460 -0.017 0.000 0.323 465 C C -1.937 173.020 174.990 -0.055 0.000 1.241 465 C CA -1.768 57.214 59.018 -0.060 0.000 1.601 465 C CB -0.055 27.645 27.740 -0.067 0.000 2.251 465 C HN 0.226 nan 8.230 nan 0.000 0.488 466 P HA 0.033 nan 4.420 nan 0.000 0.264 466 P C 0.697 177.970 177.300 -0.045 0.000 1.179 466 P CA 0.653 63.711 63.100 -0.069 0.000 0.763 466 P CB 0.572 32.209 31.700 -0.105 0.000 0.806 467 E N 2.467 122.638 120.200 -0.048 0.000 2.171 467 E HA -0.244 4.096 4.350 -0.017 0.000 0.197 467 E C 1.306 177.912 176.600 0.011 0.000 0.997 467 E CA 1.751 58.156 56.400 0.008 0.000 0.810 467 E CB -0.258 29.439 29.700 -0.006 0.000 0.738 467 E HN 0.512 nan 8.360 nan 0.000 0.467 468 E N -0.554 119.574 120.200 -0.120 0.000 2.051 468 E HA -0.183 4.157 4.350 -0.017 0.000 0.192 468 E C 1.931 178.548 176.600 0.027 0.000 0.991 468 E CA 1.060 57.347 56.400 -0.188 0.000 0.799 468 E CB -0.227 29.007 29.700 -0.776 0.000 0.748 468 E HN 0.182 nan 8.360 nan 0.000 0.449 469 L N 0.315 121.541 121.223 0.006 0.000 2.012 469 L HA -0.223 4.107 4.340 -0.017 0.000 0.210 469 L C 2.189 179.108 176.870 0.083 0.000 1.073 469 L CA 1.826 56.739 54.840 0.120 0.000 0.748 469 L CB -0.840 41.259 42.059 0.067 0.000 0.891 469 L HN 0.184 nan 8.230 nan 0.000 0.431 470 Y N -0.150 120.116 120.300 -0.057 0.000 2.181 470 Y HA -0.249 4.291 4.550 -0.016 0.000 0.288 470 Y C 2.548 178.390 175.900 -0.097 0.000 1.146 470 Y CA 1.826 59.878 58.100 -0.081 0.000 1.164 470 Y CB -0.147 38.288 38.460 -0.042 0.000 0.982 470 Y HN 0.333 nan 8.280 nan 0.000 0.515 471 Q N -0.526 119.239 119.800 -0.059 0.000 2.167 471 Q HA -0.134 4.196 4.340 -0.017 0.000 0.202 471 Q C 2.324 178.236 176.000 -0.147 0.000 0.970 471 Q CA 1.057 56.787 55.803 -0.122 0.000 0.855 471 Q CB -0.711 28.032 28.738 0.009 0.000 0.911 471 Q HN 0.485 nan 8.270 nan 0.000 0.438 472 L N 0.302 121.489 121.223 -0.060 0.000 2.056 472 L HA -0.107 4.223 4.340 -0.017 0.000 0.207 472 L C 2.072 178.764 176.870 -0.297 0.000 1.078 472 L CA 1.577 56.377 54.840 -0.067 0.000 0.749 472 L CB -0.455 41.653 42.059 0.082 0.000 0.901 472 L HN 0.162 nan 8.230 nan 0.000 0.433 473 M N -1.536 117.754 119.600 -0.517 0.000 2.175 473 M HA -0.140 4.330 4.480 -0.017 0.000 0.264 473 M C 2.202 177.702 176.300 -1.333 0.000 1.063 473 M CA 1.193 55.841 55.300 -1.087 0.000 1.119 473 M CB -0.473 31.305 32.600 -1.370 0.000 1.377 473 M HN 0.090 nan 8.290 nan 0.000 0.415 474 R N 0.960 120.955 120.500 -0.841 0.000 2.083 474 R HA -0.101 4.229 4.340 -0.017 0.000 0.237 474 R C 2.190 178.298 176.300 -0.320 0.000 1.137 474 R CA 1.476 57.289 56.100 -0.477 0.000 0.951 474 R CB -1.160 28.935 30.300 -0.341 0.000 0.851 474 R HN 0.450 nan 8.270 nan 0.000 0.434 475 L N 0.131 121.193 121.223 -0.268 0.000 2.013 475 L HA -0.275 4.055 4.340 -0.017 0.000 0.212 475 L C 2.773 179.512 176.870 -0.218 0.000 1.073 475 L CA 1.417 56.149 54.840 -0.180 0.000 0.753 475 L CB -0.833 41.154 42.059 -0.121 0.000 0.890 475 L HN 0.241 nan 8.230 nan 0.000 0.432 476 C N -1.129 117.955 119.300 -0.360 0.000 2.410 476 C HA -0.173 4.277 4.460 -0.017 0.000 0.281 476 C C 2.109 176.895 174.990 -0.340 0.000 1.318 476 C CA 0.192 58.996 59.018 -0.356 0.000 1.776 476 C CB -1.104 26.347 27.740 -0.482 0.000 1.942 476 C HN 0.667 nan 8.230 nan 0.000 0.508 477 W N 1.133 122.151 121.300 -0.471 0.000 3.316 477 W HA 0.260 4.910 4.660 -0.017 0.000 0.327 477 W C 0.940 177.333 176.519 -0.210 0.000 1.232 477 W CA -0.888 55.974 57.345 -0.806 0.000 1.805 477 W CB -0.820 28.136 29.460 -0.840 0.000 1.090 477 W HN 0.343 nan 8.180 nan 0.000 0.654 478 K N 1.036 121.496 120.400 0.100 0.000 2.542 478 K HA -0.145 4.165 4.320 -0.017 0.000 0.276 478 K C 1.187 177.944 176.600 0.263 0.000 0.963 478 K CA 0.512 56.883 56.287 0.140 0.000 0.975 478 K CB 0.990 33.525 32.500 0.059 0.000 0.901 478 K HN -0.090 nan 8.250 nan 0.000 0.506 479 E N 2.085 122.397 120.200 0.187 0.000 2.112 479 E HA -0.077 4.263 4.350 -0.017 0.000 0.190 479 E C -0.123 176.550 176.600 0.123 0.000 0.979 479 E CA 1.102 57.607 56.400 0.175 0.000 0.814 479 E CB 0.376 30.143 29.700 0.112 0.000 0.762 479 E HN 0.287 nan 8.360 nan 0.000 0.460 480 R N 0.416 120.971 120.500 0.092 0.000 2.265 480 R HA 0.196 4.526 4.340 -0.017 0.000 0.319 480 R C -1.952 174.388 176.300 0.066 0.000 1.006 480 R CA -1.871 54.266 56.100 0.062 0.000 0.880 480 R CB 0.950 31.274 30.300 0.039 0.000 1.077 480 R HN 0.046 nan 8.270 nan 0.000 0.454 481 P HA -0.330 nan 4.420 nan 0.000 0.219 481 P C 1.132 178.446 177.300 0.023 0.000 1.161 481 P CA 1.530 64.657 63.100 0.046 0.000 0.909 481 P CB 0.208 31.924 31.700 0.027 0.000 0.793 482 E N -0.464 119.743 120.200 0.012 0.000 2.204 482 E HA -0.220 4.120 4.350 -0.017 0.000 0.195 482 E C 1.117 177.703 176.600 -0.024 0.000 0.990 482 E CA 1.557 57.953 56.400 -0.007 0.000 0.821 482 E CB -1.304 28.391 29.700 -0.007 0.000 0.750 482 E HN 0.290 nan 8.360 nan 0.000 0.477 483 D N 0.828 121.220 120.400 -0.013 0.000 2.317 483 D HA 0.017 4.647 4.640 -0.017 0.000 0.211 483 D C 0.437 176.705 176.300 -0.053 0.000 0.966 483 D CA 0.288 54.269 54.000 -0.031 0.000 0.876 483 D CB -0.001 40.795 40.800 -0.007 0.000 0.927 483 D HN 0.168 nan 8.370 nan 0.000 0.519 484 R N 1.546 122.024 120.500 -0.036 0.000 2.539 484 R HA 0.226 4.556 4.340 -0.017 0.000 0.275 484 R C -2.109 174.116 176.300 -0.125 0.000 1.077 484 R CA -1.207 54.858 56.100 -0.057 0.000 1.097 484 R CB 0.499 30.800 30.300 0.002 0.000 1.018 484 R HN 0.054 nan 8.270 nan 0.000 0.483 485 P HA 0.015 nan 4.420 nan 0.000 0.276 485 P C -0.339 176.840 177.300 -0.202 0.000 1.252 485 P CA -0.373 62.596 63.100 -0.219 0.000 0.802 485 P CB 0.593 32.179 31.700 -0.191 0.000 1.035 486 T N -1.986 112.481 114.554 -0.145 0.000 2.766 486 T HA 0.136 4.476 4.350 -0.017 0.000 0.295 486 T C 1.011 175.645 174.700 -0.110 0.000 1.024 486 T CA -0.031 62.006 62.100 -0.104 0.000 1.018 486 T CB -0.155 68.710 68.868 -0.004 0.000 1.002 486 T HN 0.119 nan 8.240 nan 0.000 0.532 487 F N 0.258 120.185 119.950 -0.038 0.000 2.293 487 F HA 0.117 4.634 4.527 -0.017 0.000 0.297 487 F C 2.330 178.075 175.800 -0.093 0.000 1.089 487 F CA 0.909 58.841 58.000 -0.114 0.000 1.377 487 F CB -0.675 38.249 39.000 -0.126 0.000 1.051 487 F HN 0.702 nan 8.300 nan 0.000 0.511 488 D N -1.107 119.381 120.400 0.147 0.000 2.178 488 D HA -0.271 4.359 4.640 -0.017 0.000 0.201 488 D C 2.114 178.450 176.300 0.060 0.000 0.980 488 D CA 1.148 55.197 54.000 0.082 0.000 0.842 488 D CB -0.261 40.585 40.800 0.076 0.000 0.948 488 D HN 0.383 nan 8.370 nan 0.000 0.472 489 Y N 0.534 120.806 120.300 -0.047 0.000 2.184 489 Y HA -0.034 4.507 4.550 -0.016 0.000 0.290 489 Y C 2.038 177.874 175.900 -0.106 0.000 1.129 489 Y CA 1.279 59.334 58.100 -0.075 0.000 1.144 489 Y CB -0.301 38.110 38.460 -0.082 0.000 0.995 489 Y HN -0.053 nan 8.280 nan 0.000 0.513 490 L N 0.457 121.652 121.223 -0.048 0.000 2.043 490 L HA -0.312 4.018 4.340 -0.017 0.000 0.212 490 L C 2.820 179.562 176.870 -0.214 0.000 1.075 490 L CA 1.993 56.732 54.840 -0.169 0.000 0.752 490 L CB -0.677 41.283 42.059 -0.165 0.000 0.891 490 L HN 0.249 nan 8.230 nan 0.000 0.432 491 R N 0.282 120.695 120.500 -0.144 0.000 2.080 491 R HA -0.198 4.132 4.340 -0.017 0.000 0.236 491 R C 2.589 178.803 176.300 -0.144 0.000 1.137 491 R CA 2.197 58.230 56.100 -0.111 0.000 0.943 491 R CB -0.266 29.997 30.300 -0.062 0.000 0.846 491 R HN 0.507 nan 8.270 nan 0.000 0.431 492 S N -0.067 115.519 115.700 -0.190 0.000 2.355 492 S HA -0.089 4.371 4.470 -0.017 0.000 0.222 492 S C 2.184 176.597 174.600 -0.311 0.000 1.031 492 S CA 1.293 59.373 58.200 -0.200 0.000 0.993 492 S CB -0.763 62.331 63.200 -0.177 0.000 0.859 492 S HN 0.170 nan 8.310 nan 0.000 0.453 493 V N 2.859 122.454 119.914 -0.532 0.000 2.231 493 V HA -0.231 3.879 4.120 -0.017 0.000 0.250 493 V C 2.640 178.321 176.094 -0.689 0.000 1.058 493 V CA 2.292 64.170 62.300 -0.703 0.000 1.022 493 V CB -1.058 30.243 31.823 -0.871 0.000 0.640 493 V HN 0.477 nan 8.190 nan 0.000 0.445 494 L N -0.416 120.538 121.223 -0.448 0.000 2.081 494 L HA -0.245 4.085 4.340 -0.017 0.000 0.212 494 L C 2.565 179.428 176.870 -0.012 0.000 1.080 494 L CA 1.768 56.482 54.840 -0.211 0.000 0.754 494 L CB -0.726 41.315 42.059 -0.030 0.000 0.893 494 L HN 0.438 nan 8.230 nan 0.000 0.433 495 E N -0.116 120.073 120.200 -0.019 0.000 2.077 495 E HA -0.220 4.120 4.350 -0.017 0.000 0.193 495 E C 1.758 178.415 176.600 0.095 0.000 0.989 495 E CA 1.271 57.740 56.400 0.115 0.000 0.800 495 E CB -0.124 29.616 29.700 0.068 0.000 0.746 495 E HN 0.503 nan 8.360 nan 0.000 0.452 496 D N 0.258 120.654 120.400 -0.008 0.000 2.149 496 D HA -0.147 4.483 4.640 -0.017 0.000 0.198 496 D C 1.721 178.156 176.300 0.225 0.000 0.990 496 D CA 0.859 54.886 54.000 0.044 0.000 0.839 496 D CB -0.184 40.618 40.800 0.002 0.000 0.948 496 D HN 0.109 nan 8.370 nan 0.000 0.460 497 F N 0.335 120.311 119.950 0.043 0.000 2.171 497 F HA -0.098 4.419 4.527 -0.017 0.000 0.300 497 F C 2.157 178.024 175.800 0.112 0.000 1.090 497 F CA 0.063 58.098 58.000 0.058 0.000 1.293 497 F CB -1.187 37.847 39.000 0.056 0.000 1.013 497 F HN -0.053 nan 8.300 nan 0.000 0.486 498 F N 1.660 121.717 119.950 0.178 0.000 2.098 498 F HA -0.168 4.349 4.527 -0.017 0.000 0.294 498 F C 2.540 178.380 175.800 0.066 0.000 1.107 498 F CA 2.246 60.305 58.000 0.099 0.000 1.234 498 F CB -1.158 37.884 39.000 0.071 0.000 1.002 498 F HN -0.019 nan 8.300 nan 0.000 0.472 499 T N -0.759 113.514 114.554 -0.467 0.000 2.867 499 T HA 0.013 4.353 4.350 -0.017 0.000 0.268 499 T C 2.220 176.815 174.700 -0.174 0.000 1.057 499 T CA 0.927 62.761 62.100 -0.442 0.000 1.136 499 T CB -1.243 67.432 68.868 -0.322 0.000 0.874 499 T HN 0.322 nan 8.240 nan 0.000 0.466 500 A N 2.208 124.993 122.820 -0.058 0.000 1.917 500 A HA 0.012 4.322 4.320 -0.017 0.000 0.219 500 A C 1.979 179.550 177.584 -0.022 0.000 1.182 500 A CA 1.792 53.820 52.037 -0.016 0.000 0.633 500 A CB -1.518 17.502 19.000 0.035 0.000 0.819 500 A HN 0.777 nan 8.150 nan 0.000 0.448 501 T N 0.000 114.556 114.554 0.003 0.000 3.816 501 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 501 T CA 0.000 62.113 62.100 0.021 0.000 1.349 501 T CB 0.000 68.914 68.868 0.077 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658