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 2x12_1_A DATA FIRST_RESID 236 DATA SEQUENCE TKTTFTISDF SNGGTQYYWA GGNANNLKNP ISSISAVYDS ATGKISWTVE DATA SEQUENCE YDPTTILKSP ALKTLKTYTG IYIDTSSDSK LSTPTNVLID GAATNPVTNF DATA SEQUENCE YGNGSKGIEY VSKGTTKGVT KHTITFDTAF SGRANDLADL EIKXLAATTL DATA SEQUENCE SDPHFYEDGS KGNYGRYNGQ TAPYVIANDS GTAIGGYQVS GVNADSIPSD 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 236 T HA 0.000 nan 4.350 nan 0.000 0.228 236 T C 0.000 174.621 174.700 -0.132 0.000 1.109 236 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 236 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 237 K N 0.468 120.788 120.400 -0.133 0.000 2.156 237 K HA 0.765 5.086 4.320 0.002 0.000 0.250 237 K C -0.888 175.609 176.600 -0.173 0.000 0.955 237 K CA -0.953 55.230 56.287 -0.174 0.000 0.855 237 K CB 2.035 34.434 32.500 -0.169 0.000 1.101 237 K HN 0.702 nan 8.250 nan 0.000 0.434 238 T N 1.013 115.424 114.554 -0.238 0.000 2.886 238 T HA 0.270 4.621 4.350 0.002 0.000 0.292 238 T C -0.741 173.619 174.700 -0.566 0.000 1.012 238 T CA -0.683 61.199 62.100 -0.363 0.000 0.982 238 T CB 1.732 70.363 68.868 -0.396 0.000 1.018 238 T HN 0.408 nan 8.240 nan 0.000 0.451 239 T N 3.334 117.602 114.554 -0.477 0.000 2.767 239 T HA 0.578 4.929 4.350 0.002 0.000 0.288 239 T C -0.574 173.831 174.700 -0.492 0.000 0.963 239 T CA -0.309 61.526 62.100 -0.441 0.000 1.019 239 T CB 0.090 68.811 68.868 -0.245 0.000 0.923 239 T HN 0.361 nan 8.240 nan 0.000 0.468 240 F N 1.922 121.755 119.950 -0.194 0.000 2.450 240 F HA 0.590 5.118 4.527 0.002 0.000 0.332 240 F C 1.192 176.784 175.800 -0.346 0.000 1.093 240 F CA -1.005 56.817 58.000 -0.296 0.000 1.003 240 F CB 1.958 40.784 39.000 -0.291 0.000 1.151 240 F HN 0.538 nan 8.300 nan 0.000 0.474 241 T N -1.233 113.169 114.554 -0.254 0.000 2.910 241 T HA 0.421 4.772 4.350 0.002 0.000 0.287 241 T C 0.891 175.242 174.700 -0.582 0.000 1.050 241 T CA -0.705 61.224 62.100 -0.286 0.000 1.011 241 T CB 1.200 69.977 68.868 -0.151 0.000 1.195 241 T HN 0.373 nan 8.240 nan 0.000 0.540 242 I N 1.488 121.851 120.570 -0.346 0.000 2.185 242 I HA -0.216 3.955 4.170 0.002 0.000 0.246 242 I C 2.845 178.789 176.117 -0.288 0.000 1.088 242 I CA 2.238 63.345 61.300 -0.322 0.000 1.347 242 I CB -0.899 36.988 38.000 -0.188 0.000 1.041 242 I HN 0.876 nan 8.210 nan 0.000 0.415 243 S N -0.508 115.067 115.700 -0.208 0.000 2.507 243 S HA -0.137 4.334 4.470 0.002 0.000 0.235 243 S C 1.401 175.899 174.600 -0.171 0.000 0.988 243 S CA 1.094 59.225 58.200 -0.116 0.000 0.944 243 S CB -0.534 62.627 63.200 -0.065 0.000 0.762 243 S HN 0.475 nan 8.310 nan 0.000 0.526 244 D N 0.172 120.333 120.400 -0.398 0.000 2.339 244 D HA 0.151 4.792 4.640 0.002 0.000 0.217 244 D C 0.064 176.164 176.300 -0.335 0.000 1.050 244 D CA 0.422 54.179 54.000 -0.404 0.000 0.856 244 D CB 0.047 40.584 40.800 -0.439 0.000 0.922 244 D HN 0.527 nan 8.370 nan 0.000 0.518 245 F N 0.305 120.245 119.950 -0.018 0.000 2.706 245 F HA 0.116 4.644 4.527 0.001 0.000 0.313 245 F C 2.131 178.011 175.800 0.134 0.000 1.096 245 F CA -0.475 57.556 58.000 0.051 0.000 1.219 245 F CB -0.439 38.640 39.000 0.133 0.000 1.051 245 F HN -0.212 nan 8.300 nan 0.000 0.568 246 S N 1.268 117.116 115.700 0.247 0.000 2.490 246 S HA -0.388 4.083 4.470 0.002 0.000 0.291 246 S C 1.816 176.512 174.600 0.161 0.000 1.182 246 S CA 2.344 60.660 58.200 0.192 0.000 1.215 246 S CB -0.769 62.493 63.200 0.103 0.000 1.176 246 S HN 0.439 nan 8.310 nan 0.000 0.440 247 N N 1.959 120.734 118.700 0.125 0.000 2.106 247 N HA 0.105 4.846 4.740 0.002 0.000 0.188 247 N C 0.981 176.534 175.510 0.072 0.000 1.029 247 N CA 1.341 54.440 53.050 0.081 0.000 0.848 247 N CB -0.775 37.747 38.487 0.059 0.000 1.007 247 N HN 0.560 nan 8.380 nan 0.000 0.423 248 G N -1.392 107.460 108.800 0.087 0.000 2.410 248 G HA2 0.540 4.501 3.960 0.002 0.000 0.330 248 G HA3 0.540 4.501 3.960 0.002 0.000 0.330 248 G C 0.231 175.163 174.900 0.053 0.000 1.142 248 G CA 0.044 45.177 45.100 0.054 0.000 0.902 248 G HN 0.420 nan 8.290 nan 0.000 0.491 249 G N -0.300 108.491 108.800 -0.016 0.000 2.915 249 G HA2 0.201 4.162 3.960 0.002 0.000 0.337 249 G HA3 0.201 4.162 3.960 0.002 0.000 0.337 249 G C -0.201 174.537 174.900 -0.271 0.000 1.477 249 G CA 0.042 45.072 45.100 -0.118 0.000 0.916 249 G HN 1.350 nan 8.290 nan 0.000 0.550 250 T N 0.464 114.642 114.554 -0.626 0.000 2.916 250 T HA 0.574 4.925 4.350 0.002 0.000 0.298 250 T C -0.110 173.991 174.700 -0.998 0.000 1.031 250 T CA -0.440 61.262 62.100 -0.663 0.000 0.993 250 T CB 2.026 70.518 68.868 -0.627 0.000 1.045 250 T HN 0.801 nan 8.240 nan 0.000 0.454 251 Q N 1.460 120.911 119.800 -0.580 0.000 2.222 251 Q HA 0.554 4.895 4.340 0.002 0.000 0.252 251 Q C -1.668 174.083 176.000 -0.415 0.000 0.926 251 Q CA -0.616 54.998 55.803 -0.316 0.000 0.899 251 Q CB 0.868 29.587 28.738 -0.032 0.000 1.250 251 Q HN 0.666 nan 8.270 nan 0.000 0.441 252 Y N 1.896 122.046 120.300 -0.250 0.000 2.376 252 Y HA 0.397 4.948 4.550 0.002 0.000 0.340 252 Y C -1.001 174.776 175.900 -0.206 0.000 0.965 252 Y CA -0.512 57.522 58.100 -0.109 0.000 1.078 252 Y CB 1.225 39.651 38.460 -0.056 0.000 1.193 252 Y HN 0.605 nan 8.280 nan 0.000 0.452 253 Y N 0.203 120.643 120.300 0.232 0.000 2.732 253 Y HA 0.395 4.946 4.550 0.002 0.000 0.327 253 Y C -0.650 175.457 175.900 0.345 0.000 1.162 253 Y CA -1.321 56.895 58.100 0.194 0.000 1.238 253 Y CB 1.675 40.169 38.460 0.057 0.000 1.443 253 Y HN 0.583 nan 8.280 nan 0.000 0.584 254 W N 1.456 122.911 121.300 0.259 0.000 2.647 254 W HA 0.745 5.406 4.660 0.002 0.000 0.328 254 W C -1.678 174.860 176.519 0.031 0.000 1.018 254 W CA -1.092 56.344 57.345 0.151 0.000 1.245 254 W CB 1.426 30.957 29.460 0.118 0.000 1.356 254 W HN 0.584 nan 8.180 nan 0.000 0.443 255 A N 3.566 125.995 122.820 -0.652 0.000 2.303 255 A HA 0.708 5.029 4.320 0.002 0.000 0.317 255 A C 0.344 177.153 177.584 -1.292 0.000 1.149 255 A CA 0.209 51.727 52.037 -0.865 0.000 0.822 255 A CB 1.179 19.446 19.000 -1.222 0.000 1.131 255 A HN 0.841 nan 8.150 nan 0.000 0.493 256 G N 0.922 109.222 108.800 -0.833 0.000 2.992 256 G HA2 0.376 4.337 3.960 0.002 0.000 0.195 256 G HA3 0.376 4.337 3.960 0.002 0.000 0.195 256 G C 0.946 175.606 174.900 -0.399 0.000 2.032 256 G CA 0.432 45.147 45.100 -0.641 0.000 0.831 256 G HN 1.287 nan 8.290 nan 0.000 0.647 257 G N -0.046 108.644 108.800 -0.183 0.000 3.279 257 G HA2 0.256 4.217 3.960 0.002 0.000 0.230 257 G HA3 0.256 4.217 3.960 0.002 0.000 0.230 257 G C 0.198 175.009 174.900 -0.148 0.000 1.230 257 G CA -0.016 45.002 45.100 -0.136 0.000 0.891 257 G HN 0.378 nan 8.290 nan 0.000 0.518 258 N N -0.296 118.268 118.700 -0.227 0.000 2.827 258 N HA 0.271 5.012 4.740 0.002 0.000 0.240 258 N C 0.886 176.227 175.510 -0.280 0.000 1.352 258 N CA -0.008 52.928 53.050 -0.190 0.000 0.760 258 N CB 0.704 39.119 38.487 -0.120 0.000 1.426 258 N HN -0.046 nan 8.380 nan 0.000 0.561 259 A N 1.727 124.362 122.820 -0.309 0.000 2.234 259 A HA -0.106 4.215 4.320 0.002 0.000 0.216 259 A C 1.079 178.556 177.584 -0.178 0.000 1.167 259 A CA 1.029 52.843 52.037 -0.373 0.000 0.698 259 A CB -0.156 18.745 19.000 -0.164 0.000 0.779 259 A HN 0.573 nan 8.150 nan 0.000 0.475 260 N N -0.374 118.254 118.700 -0.119 0.000 2.235 260 N HA 0.039 4.780 4.740 0.002 0.000 0.209 260 N C -0.092 175.384 175.510 -0.056 0.000 1.122 260 N CA 0.195 53.207 53.050 -0.064 0.000 0.845 260 N CB 0.117 38.579 38.487 -0.043 0.000 1.004 260 N HN 0.441 nan 8.380 nan 0.000 0.499 261 N N 0.561 119.214 118.700 -0.077 0.000 2.672 261 N HA 0.178 4.919 4.740 0.002 0.000 0.295 261 N C -1.244 174.262 175.510 -0.008 0.000 1.924 261 N CA -0.257 52.773 53.050 -0.032 0.000 0.851 261 N CB 0.044 38.515 38.487 -0.027 0.000 1.281 261 N HN -0.137 nan 8.380 nan 0.000 0.494 262 L N 0.862 122.097 121.223 0.021 0.000 2.467 262 L HA 0.335 4.675 4.340 0.002 0.000 0.270 262 L C 0.369 177.399 176.870 0.267 0.000 1.205 262 L CA 0.675 55.567 54.840 0.087 0.000 0.828 262 L CB 0.368 42.477 42.059 0.084 0.000 1.101 262 L HN 0.191 nan 8.230 nan 0.000 0.479 263 K N 1.248 121.829 120.400 0.302 0.000 2.498 263 K HA 0.397 4.718 4.320 0.002 0.000 0.254 263 K C -1.154 175.659 176.600 0.355 0.000 0.933 263 K CA -0.774 55.730 56.287 0.362 0.000 0.806 263 K CB 1.601 34.287 32.500 0.311 0.000 1.301 263 K HN 0.418 nan 8.250 nan 0.000 0.432 264 N N 2.741 121.606 118.700 0.275 0.000 2.469 264 N HA 0.318 5.059 4.740 0.002 0.000 0.253 264 N C -2.175 173.418 175.510 0.138 0.000 0.970 264 N CA -2.068 51.062 53.050 0.134 0.000 0.940 264 N CB 1.240 39.739 38.487 0.020 0.000 1.128 264 N HN 0.286 nan 8.380 nan 0.000 0.503 265 P HA 0.266 nan 4.420 nan 0.000 0.262 265 P C -0.441 176.991 177.300 0.220 0.000 1.304 265 P CA 0.016 63.211 63.100 0.158 0.000 0.859 265 P CB 0.343 32.178 31.700 0.226 0.000 1.310 266 I N 0.645 121.306 120.570 0.151 0.000 2.306 266 I HA 0.107 4.278 4.170 0.002 0.000 0.288 266 I C 1.506 177.690 176.117 0.112 0.000 1.036 266 I CA 0.151 61.541 61.300 0.150 0.000 1.221 266 I CB 1.117 39.182 38.000 0.109 0.000 1.385 266 I HN -0.206 nan 8.210 nan 0.000 0.472 267 S N 2.785 118.554 115.700 0.116 0.000 2.368 267 S HA -0.037 4.433 4.470 0.002 0.000 0.225 267 S C 0.697 175.344 174.600 0.078 0.000 1.030 267 S CA 0.933 59.186 58.200 0.089 0.000 0.999 267 S CB -0.215 63.030 63.200 0.075 0.000 0.844 267 S HN 0.762 nan 8.310 nan 0.000 0.459 268 S N -0.516 115.234 115.700 0.083 0.000 2.565 268 S HA 0.631 5.102 4.470 0.002 0.000 0.274 268 S C -1.574 173.075 174.600 0.081 0.000 1.144 268 S CA -1.110 57.127 58.200 0.062 0.000 0.849 268 S CB 0.593 63.820 63.200 0.045 0.000 1.103 268 S HN 0.185 nan 8.310 nan 0.000 0.455 269 I N 1.904 122.515 120.570 0.068 0.000 2.647 269 I HA 0.720 4.891 4.170 0.002 0.000 0.295 269 I C -0.557 175.623 176.117 0.106 0.000 1.078 269 I CA -0.643 60.736 61.300 0.132 0.000 1.048 269 I CB 2.242 40.357 38.000 0.192 0.000 1.239 269 I HN 0.807 nan 8.210 nan 0.000 0.421 270 S N 4.411 120.179 115.700 0.113 0.000 2.572 270 S HA 0.860 5.331 4.470 0.002 0.000 0.274 270 S C -1.369 173.194 174.600 -0.062 0.000 1.150 270 S CA -0.390 57.815 58.200 0.008 0.000 0.944 270 S CB 1.788 64.972 63.200 -0.027 0.000 1.071 270 S HN 0.789 nan 8.310 nan 0.000 0.479 271 A N 3.737 126.450 122.820 -0.178 0.000 2.359 271 A HA 0.752 5.073 4.320 0.002 0.000 0.303 271 A C -1.092 176.266 177.584 -0.376 0.000 1.066 271 A CA -0.605 51.133 52.037 -0.498 0.000 0.730 271 A CB 1.667 20.102 19.000 -0.941 0.000 1.211 271 A HN 0.916 nan 8.150 nan 0.000 0.439 272 V N 3.520 123.211 119.914 -0.371 0.000 2.328 272 V HA 0.276 4.397 4.120 0.002 0.000 0.278 272 V C -0.840 175.115 176.094 -0.230 0.000 1.021 272 V CA -0.304 61.820 62.300 -0.293 0.000 0.838 272 V CB 0.727 32.415 31.823 -0.224 0.000 0.999 272 V HN 0.787 nan 8.190 nan 0.000 0.447 273 Y N 4.485 124.577 120.300 -0.347 0.000 2.328 273 Y HA 0.519 5.070 4.550 0.002 0.000 0.337 273 Y C -0.122 175.685 175.900 -0.155 0.000 1.008 273 Y CA -0.994 56.980 58.100 -0.210 0.000 1.129 273 Y CB 1.341 39.728 38.460 -0.123 0.000 1.185 273 Y HN 0.628 nan 8.280 nan 0.000 0.476 274 D N 3.922 123.926 120.400 -0.659 0.000 2.373 274 D HA 0.098 4.739 4.640 0.002 0.000 0.227 274 D C 0.780 176.554 176.300 -0.878 0.000 1.091 274 D CA 0.183 53.825 54.000 -0.596 0.000 0.840 274 D CB 1.506 42.123 40.800 -0.305 0.000 1.060 274 D HN 0.785 nan 8.370 nan 0.000 0.502 275 S N 2.941 118.204 115.700 -0.728 0.000 2.399 275 S HA -0.178 4.293 4.470 0.002 0.000 0.231 275 S C 1.954 176.441 174.600 -0.190 0.000 1.022 275 S CA 0.888 58.824 58.200 -0.440 0.000 0.983 275 S CB -0.117 63.053 63.200 -0.051 0.000 0.803 275 S HN 0.456 nan 8.310 nan 0.000 0.480 276 A N 2.040 124.762 122.820 -0.163 0.000 1.898 276 A HA -0.012 4.309 4.320 0.002 0.000 0.216 276 A C 2.549 180.097 177.584 -0.060 0.000 1.181 276 A CA 2.067 54.056 52.037 -0.080 0.000 0.620 276 A CB -1.263 17.695 19.000 -0.069 0.000 0.819 276 A HN 0.767 nan 8.150 nan 0.000 0.442 277 T N -5.728 108.774 114.554 -0.088 0.000 3.023 277 T HA 0.416 4.767 4.350 0.002 0.000 0.249 277 T C 1.482 176.184 174.700 0.004 0.000 1.050 277 T CA 1.161 63.239 62.100 -0.037 0.000 1.088 277 T CB 0.294 69.141 68.868 -0.035 0.000 0.946 277 T HN 1.725 nan 8.240 nan 0.000 0.480 278 G N 1.579 110.361 108.800 -0.031 0.000 2.176 278 G HA2 -0.262 3.699 3.960 0.002 0.000 0.253 278 G HA3 -0.262 3.699 3.960 0.002 0.000 0.253 278 G C -0.024 174.996 174.900 0.199 0.000 0.979 278 G CA 0.246 45.445 45.100 0.165 0.000 0.641 278 G HN 0.835 nan 8.290 nan 0.000 0.530 279 K N 0.598 121.030 120.400 0.054 0.000 2.368 279 K HA 0.531 4.852 4.320 0.002 0.000 0.282 279 K C 0.148 176.784 176.600 0.061 0.000 1.035 279 K CA -0.227 56.105 56.287 0.075 0.000 0.973 279 K CB 0.109 32.615 32.500 0.010 0.000 0.957 279 K HN 0.292 nan 8.250 nan 0.000 0.474 280 I N 2.600 123.239 120.570 0.116 0.000 2.406 280 I HA 0.139 4.310 4.170 0.002 0.000 0.290 280 I C -0.478 175.562 176.117 -0.128 0.000 0.999 280 I CA -0.671 60.610 61.300 -0.032 0.000 1.124 280 I CB 2.142 40.122 38.000 -0.034 0.000 1.289 280 I HN 0.468 nan 8.210 nan 0.000 0.441 281 S N 4.971 120.500 115.700 -0.286 0.000 2.456 281 S HA 0.454 4.925 4.470 0.002 0.000 0.316 281 S C -1.149 173.201 174.600 -0.417 0.000 1.089 281 S CA -0.574 57.486 58.200 -0.233 0.000 1.101 281 S CB 0.618 63.729 63.200 -0.148 0.000 0.995 281 S HN 0.338 nan 8.310 nan 0.000 0.468 282 W N 1.589 122.610 121.300 -0.464 0.000 2.516 282 W HA 0.572 5.233 4.660 0.001 0.000 0.343 282 W C 0.174 176.439 176.519 -0.425 0.000 1.094 282 W CA -0.470 56.539 57.345 -0.559 0.000 1.250 282 W CB 1.176 29.911 29.460 -1.209 0.000 1.308 282 W HN 0.302 nan 8.180 nan 0.000 0.588 283 T N 1.933 116.491 114.554 0.007 0.000 3.031 283 T HA 0.446 4.797 4.350 0.002 0.000 0.305 283 T C -1.259 173.508 174.700 0.111 0.000 0.985 283 T CA -0.597 61.523 62.100 0.033 0.000 1.008 283 T CB 1.087 69.960 68.868 0.008 0.000 1.005 283 T HN 0.096 nan 8.240 nan 0.000 0.444 284 V N 3.541 123.541 119.914 0.145 0.000 2.459 284 V HA 0.479 4.600 4.120 0.002 0.000 0.295 284 V C -0.291 175.903 176.094 0.166 0.000 1.029 284 V CA -0.865 61.536 62.300 0.168 0.000 0.874 284 V CB 1.874 33.811 31.823 0.190 0.000 0.985 284 V HN 0.727 nan 8.190 nan 0.000 0.438 285 E N 3.786 124.081 120.200 0.158 0.000 2.063 285 E HA 0.264 4.615 4.350 0.002 0.000 0.265 285 E C -1.316 175.420 176.600 0.226 0.000 0.919 285 E CA -0.519 55.979 56.400 0.164 0.000 0.756 285 E CB 1.625 31.390 29.700 0.109 0.000 1.120 285 E HN 0.575 nan 8.360 nan 0.000 0.414 286 Y N 2.284 122.645 120.300 0.103 0.000 2.320 286 Y HA 0.281 4.832 4.550 0.001 0.000 0.334 286 Y C -0.507 175.444 175.900 0.086 0.000 1.055 286 Y CA -1.250 56.910 58.100 0.100 0.000 1.143 286 Y CB 0.991 39.529 38.460 0.130 0.000 1.193 286 Y HN 0.230 nan 8.280 nan 0.000 0.477 287 D N 8.342 128.681 120.400 -0.101 0.000 2.400 287 D HA 0.340 4.981 4.640 0.002 0.000 0.272 287 D C -2.355 173.751 176.300 -0.323 0.000 1.220 287 D CA -2.079 51.795 54.000 -0.210 0.000 0.897 287 D CB 1.287 42.054 40.800 -0.056 0.000 1.134 287 D HN 0.324 nan 8.370 nan 0.000 0.507 288 P HA 0.018 nan 4.420 nan 0.000 0.249 288 P C 1.238 178.418 177.300 -0.199 0.000 1.229 288 P CA 0.180 63.028 63.100 -0.421 0.000 0.788 288 P CB 0.378 31.734 31.700 -0.575 0.000 1.072 289 T N -0.107 114.347 114.554 -0.166 0.000 2.802 289 T HA -0.111 4.240 4.350 0.002 0.000 0.269 289 T C 1.521 176.193 174.700 -0.046 0.000 1.062 289 T CA 2.145 64.188 62.100 -0.095 0.000 1.133 289 T CB -0.546 68.269 68.868 -0.088 0.000 0.852 289 T HN 0.267 nan 8.240 nan 0.000 0.485 290 T N 0.925 115.463 114.554 -0.026 0.000 2.983 290 T HA 0.163 4.514 4.350 0.002 0.000 0.250 290 T C 1.893 176.617 174.700 0.041 0.000 1.037 290 T CA 0.303 62.414 62.100 0.019 0.000 1.142 290 T CB -0.166 68.730 68.868 0.047 0.000 0.876 290 T HN 0.221 nan 8.240 nan 0.000 0.455 291 I N 1.390 121.986 120.570 0.044 0.000 2.163 291 I HA -0.068 4.103 4.170 0.002 0.000 0.243 291 I C 1.208 177.358 176.117 0.054 0.000 1.085 291 I CA 1.428 62.780 61.300 0.086 0.000 1.347 291 I CB -0.427 37.610 38.000 0.062 0.000 1.044 291 I HN 0.156 nan 8.210 nan 0.000 0.408 292 L N 0.828 122.049 121.223 -0.003 0.000 2.990 292 L HA 0.156 4.497 4.340 0.002 0.000 0.231 292 L C 1.579 178.446 176.870 -0.005 0.000 1.341 292 L CA -0.066 54.770 54.840 -0.007 0.000 1.208 292 L CB -0.413 41.621 42.059 -0.041 0.000 1.571 292 L HN 0.139 nan 8.230 nan 0.000 0.453 293 K N 0.117 120.524 120.400 0.011 0.000 2.074 293 K HA -0.125 4.196 4.320 0.002 0.000 0.209 293 K C 1.255 177.859 176.600 0.007 0.000 1.048 293 K CA 0.768 57.061 56.287 0.009 0.000 0.926 293 K CB 0.050 32.562 32.500 0.020 0.000 0.713 293 K HN 0.326 nan 8.250 nan 0.000 0.444 294 S N 0.757 116.465 115.700 0.013 0.000 2.558 294 S HA 0.013 4.484 4.470 0.002 0.000 0.288 294 S C -1.499 173.104 174.600 0.006 0.000 1.318 294 S CA -1.246 56.961 58.200 0.012 0.000 1.056 294 S CB 0.831 64.041 63.200 0.017 0.000 0.853 294 S HN 0.082 nan 8.310 nan 0.000 0.505 295 P HA 0.080 nan 4.420 nan 0.000 0.229 295 P C 0.919 178.222 177.300 0.004 0.000 1.160 295 P CA 0.658 63.759 63.100 0.003 0.000 0.777 295 P CB -0.118 31.584 31.700 0.003 0.000 0.814 296 A N -0.225 122.599 122.820 0.008 0.000 2.178 296 A HA -0.088 4.233 4.320 0.002 0.000 0.218 296 A C 1.866 179.455 177.584 0.008 0.000 1.157 296 A CA 1.058 53.101 52.037 0.009 0.000 0.689 296 A CB -1.081 17.927 19.000 0.013 0.000 0.787 296 A HN 0.096 nan 8.150 nan 0.000 0.465 297 L N -0.815 120.412 121.223 0.006 0.000 2.529 297 L HA 0.109 4.450 4.340 0.002 0.000 0.223 297 L C 1.952 178.821 176.870 -0.000 0.000 1.113 297 L CA 1.096 55.938 54.840 0.004 0.000 0.861 297 L CB -0.564 41.496 42.059 0.001 0.000 1.012 297 L HN 0.301 nan 8.230 nan 0.000 0.461 298 K N -0.344 120.055 120.400 -0.002 0.000 2.211 298 K HA -0.151 4.170 4.320 0.002 0.000 0.204 298 K C 1.683 178.281 176.600 -0.004 0.000 1.047 298 K CA 1.781 58.064 56.287 -0.005 0.000 0.935 298 K CB -0.219 32.278 32.500 -0.005 0.000 0.728 298 K HN 0.485 nan 8.250 nan 0.000 0.452 299 T N -1.394 113.160 114.554 -0.001 0.000 3.129 299 T HA 0.171 4.522 4.350 0.002 0.000 0.251 299 T C 0.781 175.480 174.700 -0.001 0.000 1.117 299 T CA -0.138 61.961 62.100 -0.001 0.000 1.034 299 T CB -0.057 68.812 68.868 0.003 0.000 0.968 299 T HN -0.068 nan 8.240 nan 0.000 0.526 300 L N 0.719 121.941 121.223 -0.001 0.000 2.439 300 L HA 0.469 4.810 4.340 0.002 0.000 0.259 300 L C 0.382 177.243 176.870 -0.014 0.000 1.129 300 L CA -0.879 53.961 54.840 -0.001 0.000 0.803 300 L CB 0.871 42.934 42.059 0.005 0.000 1.161 300 L HN -0.026 nan 8.230 nan 0.000 0.462 301 K N 1.210 121.597 120.400 -0.022 0.000 2.419 301 K HA 0.220 4.541 4.320 0.002 0.000 0.244 301 K C -0.433 176.098 176.600 -0.115 0.000 1.045 301 K CA -0.333 55.911 56.287 -0.072 0.000 1.004 301 K CB 0.929 33.387 32.500 -0.070 0.000 1.376 301 K HN 0.623 nan 8.250 nan 0.000 0.460 302 T N -0.752 113.741 114.554 -0.102 0.000 2.913 302 T HA 0.316 4.667 4.350 0.002 0.000 0.287 302 T C -0.227 174.369 174.700 -0.173 0.000 1.008 302 T CA -0.351 61.712 62.100 -0.062 0.000 1.067 302 T CB 0.584 69.458 68.868 0.009 0.000 0.996 302 T HN 0.224 nan 8.240 nan 0.000 0.513 303 Y N 0.113 120.437 120.300 0.040 0.000 2.409 303 Y HA 0.523 5.074 4.550 0.001 0.000 0.339 303 Y C 0.853 176.783 175.900 0.051 0.000 1.033 303 Y CA -0.751 57.395 58.100 0.077 0.000 1.094 303 Y CB 2.541 41.111 38.460 0.184 0.000 1.210 303 Y HN 0.760 nan 8.280 nan 0.000 0.456 304 T N 1.583 116.254 114.554 0.196 0.000 2.918 304 T HA 0.764 5.115 4.350 0.002 0.000 0.286 304 T C -0.227 174.633 174.700 0.266 0.000 1.026 304 T CA -0.781 61.392 62.100 0.122 0.000 1.031 304 T CB 1.587 70.309 68.868 -0.243 0.000 1.046 304 T HN 0.871 nan 8.240 nan 0.000 0.479 305 G N 0.571 109.534 108.800 0.272 0.000 2.690 305 G HA2 0.661 4.622 3.960 0.002 0.000 0.293 305 G HA3 0.661 4.622 3.960 0.002 0.000 0.293 305 G C -2.019 172.918 174.900 0.062 0.000 1.399 305 G CA -0.502 44.730 45.100 0.221 0.000 0.890 305 G HN 0.656 nan 8.290 nan 0.000 0.485 306 I N 0.744 121.329 120.570 0.025 0.000 2.447 306 I HA 0.547 4.718 4.170 0.002 0.000 0.287 306 I C -1.409 174.705 176.117 -0.005 0.000 1.023 306 I CA -1.465 59.820 61.300 -0.025 0.000 1.083 306 I CB 1.556 39.532 38.000 -0.040 0.000 1.245 306 I HN 0.529 nan 8.210 nan 0.000 0.434 307 Y N 8.040 128.234 120.300 -0.177 0.000 2.313 307 Y HA 0.765 5.316 4.550 0.002 0.000 0.332 307 Y C -1.019 174.743 175.900 -0.231 0.000 1.071 307 Y CA -0.460 57.493 58.100 -0.244 0.000 1.169 307 Y CB 0.806 39.060 38.460 -0.343 0.000 1.192 307 Y HN 0.459 nan 8.280 nan 0.000 0.487 308 I N 6.070 126.165 120.570 -0.791 0.000 2.569 308 I HA 0.259 4.430 4.170 0.002 0.000 0.290 308 I C -1.567 174.092 176.117 -0.764 0.000 1.088 308 I CA -0.887 59.998 61.300 -0.691 0.000 1.047 308 I CB 2.104 39.713 38.000 -0.651 0.000 1.237 308 I HN 0.550 nan 8.210 nan 0.000 0.421 309 D N 3.856 123.925 120.400 -0.553 0.000 2.549 309 D HA 0.318 4.959 4.640 0.002 0.000 0.251 309 D C 0.178 176.359 176.300 -0.198 0.000 1.153 309 D CA -0.303 53.485 54.000 -0.353 0.000 0.861 309 D CB 1.821 42.490 40.800 -0.220 0.000 1.207 309 D HN 0.634 nan 8.370 nan 0.000 0.543 310 T N -0.298 114.173 114.554 -0.138 0.000 3.228 310 T HA 0.108 4.459 4.350 0.002 0.000 0.278 310 T C 1.344 176.030 174.700 -0.022 0.000 1.014 310 T CA 0.209 62.270 62.100 -0.066 0.000 0.904 310 T CB -0.144 68.700 68.868 -0.041 0.000 1.110 310 T HN 0.192 nan 8.240 nan 0.000 0.541 311 S N 0.820 116.503 115.700 -0.029 0.000 2.461 311 S HA 0.004 4.474 4.470 0.002 0.000 0.228 311 S C 1.880 176.484 174.600 0.006 0.000 1.005 311 S CA 0.484 58.679 58.200 -0.007 0.000 0.942 311 S CB -0.556 62.641 63.200 -0.005 0.000 0.776 311 S HN 0.386 nan 8.310 nan 0.000 0.514 312 S N 1.181 116.885 115.700 0.007 0.000 2.489 312 S HA 0.141 4.611 4.470 0.002 0.000 0.228 312 S C 0.226 174.842 174.600 0.026 0.000 0.995 312 S CA 0.192 58.401 58.200 0.015 0.000 0.934 312 S CB -0.221 62.987 63.200 0.014 0.000 0.771 312 S HN 0.577 nan 8.310 nan 0.000 0.522 313 D N 0.873 121.295 120.400 0.037 0.000 2.256 313 D HA 0.306 4.947 4.640 0.002 0.000 0.240 313 D C 0.636 176.964 176.300 0.045 0.000 1.062 313 D CA -0.177 53.859 54.000 0.061 0.000 0.832 313 D CB 1.675 42.544 40.800 0.115 0.000 1.135 313 D HN 0.123 nan 8.370 nan 0.000 0.484 314 S N 2.548 118.265 115.700 0.027 0.000 2.558 314 S HA 0.039 4.510 4.470 0.002 0.000 0.217 314 S C 1.176 175.766 174.600 -0.016 0.000 0.975 314 S CA 0.216 58.420 58.200 0.006 0.000 0.912 314 S CB 0.248 63.446 63.200 -0.002 0.000 0.776 314 S HN 0.384 nan 8.310 nan 0.000 0.526 315 K N -0.028 120.356 120.400 -0.027 0.000 2.361 315 K HA 0.351 4.672 4.320 0.002 0.000 0.194 315 K C -0.343 176.216 176.600 -0.070 0.000 1.032 315 K CA -0.076 56.120 56.287 -0.153 0.000 1.048 315 K CB 0.191 32.476 32.500 -0.359 0.000 0.842 315 K HN 0.240 nan 8.250 nan 0.000 0.526 316 L N 1.524 122.812 121.223 0.109 0.000 2.296 316 L HA 0.216 4.557 4.340 0.002 0.000 0.286 316 L C -0.151 176.793 176.870 0.123 0.000 1.023 316 L CA -0.305 54.669 54.840 0.224 0.000 0.812 316 L CB 1.474 43.714 42.059 0.302 0.000 1.223 316 L HN 0.017 nan 8.230 nan 0.000 0.421 317 S N 1.626 117.401 115.700 0.125 0.000 2.693 317 S HA 0.631 5.102 4.470 0.002 0.000 0.276 317 S C 0.267 174.907 174.600 0.066 0.000 1.192 317 S CA -0.112 58.135 58.200 0.078 0.000 0.994 317 S CB 0.889 64.134 63.200 0.076 0.000 1.012 317 S HN 0.813 nan 8.310 nan 0.000 0.550 318 T N -0.477 114.100 114.554 0.037 0.000 2.791 318 T HA 0.354 4.705 4.350 0.002 0.000 0.323 318 T C -2.452 172.258 174.700 0.017 0.000 1.082 318 T CA -0.965 61.143 62.100 0.013 0.000 1.084 318 T CB -0.631 68.250 68.868 0.021 0.000 0.992 318 T HN 0.632 nan 8.240 nan 0.000 0.547 319 P HA 0.346 nan 4.420 nan 0.000 0.281 319 P C -0.349 176.917 177.300 -0.056 0.000 1.249 319 P CA -0.424 62.643 63.100 -0.054 0.000 0.810 319 P CB 1.100 32.606 31.700 -0.323 0.000 1.008 320 T N -2.560 112.011 114.554 0.029 0.000 2.930 320 T HA 0.379 4.730 4.350 0.002 0.000 0.290 320 T C 0.303 175.024 174.700 0.036 0.000 1.052 320 T CA -0.733 61.380 62.100 0.023 0.000 1.017 320 T CB 0.466 69.365 68.868 0.052 0.000 1.137 320 T HN 0.431 nan 8.240 nan 0.000 0.511 321 N N -0.102 118.613 118.700 0.026 0.000 2.725 321 N HA -0.149 4.592 4.740 0.002 0.000 0.251 321 N C -0.587 174.950 175.510 0.046 0.000 1.031 321 N CA 0.489 53.563 53.050 0.039 0.000 0.720 321 N CB -1.624 36.894 38.487 0.051 0.000 0.930 321 N HN 0.670 nan 8.380 nan 0.000 0.543 322 V N 1.902 121.805 119.914 -0.019 0.000 2.439 322 V HA 0.280 4.401 4.120 0.002 0.000 0.271 322 V C 0.964 177.078 176.094 0.032 0.000 1.040 322 V CA -0.005 62.271 62.300 -0.039 0.000 1.002 322 V CB 0.649 32.252 31.823 -0.367 0.000 1.000 322 V HN 0.221 nan 8.190 nan 0.000 0.477 323 L N 6.073 127.347 121.223 0.085 0.000 2.354 323 L HA 0.692 5.033 4.340 0.002 0.000 0.264 323 L C -0.628 176.307 176.870 0.107 0.000 1.008 323 L CA -0.704 54.189 54.840 0.088 0.000 0.819 323 L CB 2.496 44.603 42.059 0.080 0.000 1.339 323 L HN 0.416 nan 8.230 nan 0.000 0.420 324 I N 1.021 121.654 120.570 0.105 0.000 2.533 324 I HA 0.250 4.421 4.170 0.002 0.000 0.290 324 I C -0.663 175.531 176.117 0.129 0.000 1.056 324 I CA -0.527 60.845 61.300 0.120 0.000 1.057 324 I CB 1.979 40.038 38.000 0.098 0.000 1.240 324 I HN 0.669 nan 8.210 nan 0.000 0.423 325 D N 4.846 125.339 120.400 0.155 0.000 2.737 325 D HA -0.214 4.426 4.640 0.002 0.000 0.233 325 D C 1.188 177.545 176.300 0.096 0.000 1.155 325 D CA 1.556 55.639 54.000 0.139 0.000 0.667 325 D CB -1.010 39.895 40.800 0.175 0.000 1.060 325 D HN 1.180 nan 8.370 nan 0.000 0.427 326 G N -1.430 107.421 108.800 0.085 0.000 2.189 326 G HA2 -0.160 3.801 3.960 0.002 0.000 0.267 326 G HA3 -0.160 3.801 3.960 0.002 0.000 0.267 326 G C 0.451 175.389 174.900 0.063 0.000 0.975 326 G CA 0.970 46.109 45.100 0.066 0.000 0.644 326 G HN 1.164 nan 8.290 nan 0.000 0.537 327 A N -0.378 122.486 122.820 0.073 0.000 2.281 327 A HA 1.010 5.331 4.320 0.002 0.000 0.329 327 A C 0.755 178.383 177.584 0.073 0.000 1.122 327 A CA 0.707 52.785 52.037 0.069 0.000 0.850 327 A CB 1.074 20.117 19.000 0.073 0.000 1.207 327 A HN 1.955 nan 8.150 nan 0.000 0.495 328 A N 0.015 122.876 122.820 0.068 0.000 2.292 328 A HA 0.677 4.998 4.320 0.002 0.000 0.265 328 A C 0.609 178.244 177.584 0.084 0.000 1.133 328 A CA 0.526 52.605 52.037 0.070 0.000 0.807 328 A CB -0.148 18.888 19.000 0.060 0.000 1.102 328 A HN 1.849 nan 8.150 nan 0.000 0.502 329 T N -0.986 113.622 114.554 0.089 0.000 2.903 329 T HA 0.559 4.910 4.350 0.002 0.000 0.299 329 T C -0.911 173.839 174.700 0.083 0.000 1.093 329 T CA -1.099 61.061 62.100 0.100 0.000 1.002 329 T CB 1.252 70.203 68.868 0.137 0.000 1.127 329 T HN 0.511 nan 8.240 nan 0.000 0.488 330 N N 2.941 121.667 118.700 0.042 0.000 2.456 330 N HA 0.479 5.220 4.740 0.002 0.000 0.288 330 N C -2.700 172.771 175.510 -0.066 0.000 1.059 330 N CA -1.541 51.508 53.050 -0.003 0.000 0.946 330 N CB 1.697 40.167 38.487 -0.027 0.000 1.150 330 N HN 0.528 nan 8.380 nan 0.000 0.479 331 P HA 0.214 nan 4.420 nan 0.000 0.285 331 P C -0.672 176.495 177.300 -0.222 0.000 1.259 331 P CA -0.328 62.611 63.100 -0.269 0.000 0.794 331 P CB 1.230 32.794 31.700 -0.228 0.000 0.940 332 V N 3.389 123.138 119.914 -0.276 0.000 2.448 332 V HA 0.398 4.519 4.120 0.002 0.000 0.295 332 V C 0.801 176.854 176.094 -0.069 0.000 1.025 332 V CA -0.329 61.867 62.300 -0.174 0.000 0.859 332 V CB 1.695 33.358 31.823 -0.268 0.000 0.988 332 V HN 0.736 nan 8.190 nan 0.000 0.431 333 T N 1.051 115.572 114.554 -0.056 0.000 2.943 333 T HA 0.367 4.718 4.350 0.002 0.000 0.284 333 T C 0.097 174.630 174.700 -0.278 0.000 1.015 333 T CA -0.755 61.298 62.100 -0.079 0.000 1.042 333 T CB 1.271 70.091 68.868 -0.080 0.000 1.055 333 T HN 0.496 nan 8.240 nan 0.000 0.500 334 N N 1.379 119.715 118.700 -0.607 0.000 2.414 334 N HA 0.017 4.758 4.740 0.002 0.000 0.268 334 N C -0.003 175.195 175.510 -0.519 0.000 1.286 334 N CA -0.635 51.719 53.050 -1.160 0.000 0.896 334 N CB -0.306 37.726 38.487 -0.757 0.000 1.093 334 N HN 0.747 nan 8.380 nan 0.000 0.480 335 F N 2.570 122.149 119.950 -0.620 0.000 2.683 335 F HA 0.377 4.905 4.527 0.002 0.000 0.306 335 F C -0.076 175.468 175.800 -0.427 0.000 1.102 335 F CA -0.650 57.093 58.000 -0.429 0.000 1.244 335 F CB -0.298 38.482 39.000 -0.367 0.000 1.029 335 F HN 0.228 nan 8.300 nan 0.000 0.545 336 Y N 1.208 121.194 120.300 -0.524 0.000 2.462 336 Y HA 0.408 4.959 4.550 0.002 0.000 0.261 336 Y C 1.981 177.778 175.900 -0.171 0.000 1.146 336 Y CA -0.273 57.635 58.100 -0.320 0.000 1.283 336 Y CB 0.089 38.332 38.460 -0.361 0.000 1.090 336 Y HN 0.270 nan 8.280 nan 0.000 0.526 337 G N 1.917 110.691 108.800 -0.043 0.000 2.305 337 G HA2 -0.390 3.571 3.960 0.002 0.000 0.287 337 G HA3 -0.390 3.571 3.960 0.002 0.000 0.287 337 G C 0.578 175.474 174.900 -0.008 0.000 1.036 337 G CA 0.708 45.792 45.100 -0.026 0.000 0.887 337 G HN 0.566 nan 8.290 nan 0.000 0.505 338 N N -0.297 118.400 118.700 -0.005 0.000 2.268 338 N HA 0.368 5.109 4.740 0.002 0.000 0.204 338 N C 1.713 177.220 175.510 -0.004 0.000 1.124 338 N CA 0.523 53.566 53.050 -0.011 0.000 0.838 338 N CB -0.101 38.367 38.487 -0.031 0.000 0.994 338 N HN 1.476 nan 8.380 nan 0.000 0.489 339 G N -0.564 108.235 108.800 -0.001 0.000 2.189 339 G HA2 -0.323 3.638 3.960 0.002 0.000 0.267 339 G HA3 -0.323 3.638 3.960 0.002 0.000 0.267 339 G C -0.069 174.852 174.900 0.035 0.000 0.975 339 G CA 0.551 45.657 45.100 0.009 0.000 0.644 339 G HN 0.465 nan 8.290 nan 0.000 0.537 340 S N 1.033 116.773 115.700 0.067 0.000 2.525 340 S HA 0.385 4.856 4.470 0.002 0.000 0.285 340 S C 0.779 175.479 174.600 0.167 0.000 1.283 340 S CA 0.365 58.647 58.200 0.136 0.000 1.072 340 S CB 1.114 64.447 63.200 0.222 0.000 0.867 340 S HN 0.582 nan 8.310 nan 0.000 0.492 341 K N 1.416 121.896 120.400 0.132 0.000 2.209 341 K HA 0.700 5.021 4.320 0.002 0.000 0.238 341 K C 0.647 177.313 176.600 0.111 0.000 1.028 341 K CA -0.150 56.192 56.287 0.092 0.000 0.935 341 K CB 0.567 33.090 32.500 0.038 0.000 1.162 341 K HN 0.851 nan 8.250 nan 0.000 0.485 342 G N 0.096 108.906 108.800 0.018 0.000 2.705 342 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 342 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 342 G C -0.918 173.923 174.900 -0.098 0.000 1.285 342 G CA -0.931 44.078 45.100 -0.152 0.000 0.800 342 G HN 0.420 nan 8.290 nan 0.000 0.611 343 I N -0.016 120.319 120.570 -0.392 0.000 2.686 343 I HA 0.456 4.627 4.170 0.002 0.000 0.295 343 I C -0.211 175.595 176.117 -0.519 0.000 1.114 343 I CA -0.958 60.157 61.300 -0.308 0.000 1.038 343 I CB 2.329 40.026 38.000 -0.505 0.000 1.238 343 I HN 0.639 nan 8.210 nan 0.000 0.420 344 E N 3.910 123.890 120.200 -0.366 0.000 2.167 344 E HA 0.329 4.680 4.350 0.002 0.000 0.284 344 E C -1.719 174.538 176.600 -0.572 0.000 1.016 344 E CA -0.235 55.949 56.400 -0.359 0.000 0.817 344 E CB 0.694 30.207 29.700 -0.312 0.000 1.080 344 E HN 0.259 nan 8.360 nan 0.000 0.397 345 Y N 3.163 123.339 120.300 -0.207 0.000 2.367 345 Y HA 0.387 4.938 4.550 0.001 0.000 0.342 345 Y C -0.176 175.634 175.900 -0.150 0.000 0.979 345 Y CA -0.753 57.249 58.100 -0.164 0.000 1.161 345 Y CB 0.988 39.355 38.460 -0.155 0.000 1.155 345 Y HN 0.213 nan 8.280 nan 0.000 0.503 346 V N 3.038 122.906 119.914 -0.077 0.000 2.667 346 V HA 0.386 4.507 4.120 0.002 0.000 0.308 346 V C -0.172 175.964 176.094 0.070 0.000 1.048 346 V CA -1.175 61.083 62.300 -0.070 0.000 0.928 346 V CB 2.128 33.776 31.823 -0.291 0.000 1.004 346 V HN 0.863 nan 8.190 nan 0.000 0.444 347 S N 3.197 119.005 115.700 0.179 0.000 2.572 347 S HA 0.222 4.693 4.470 0.002 0.000 0.279 347 S C 0.693 175.449 174.600 0.260 0.000 1.341 347 S CA -0.403 57.918 58.200 0.202 0.000 1.043 347 S CB 0.758 64.073 63.200 0.192 0.000 0.887 347 S HN 0.696 nan 8.310 nan 0.000 0.516 348 K N 1.623 122.134 120.400 0.184 0.000 2.116 348 K HA 0.068 4.389 4.320 0.002 0.000 0.203 348 K C 1.154 177.891 176.600 0.228 0.000 1.052 348 K CA 0.909 57.304 56.287 0.181 0.000 0.952 348 K CB -0.325 32.242 32.500 0.111 0.000 0.729 348 K HN 0.800 nan 8.250 nan 0.000 0.446 349 G N 0.629 109.522 108.800 0.155 0.000 2.471 349 G HA2 0.313 4.274 3.960 0.002 0.000 0.332 349 G HA3 0.313 4.274 3.960 0.002 0.000 0.332 349 G C -0.271 174.572 174.900 -0.094 0.000 1.176 349 G CA -0.512 44.623 45.100 0.057 0.000 0.949 349 G HN 0.128 nan 8.290 nan 0.000 0.488 350 T N -2.405 111.999 114.554 -0.250 0.000 2.884 350 T HA 0.728 5.079 4.350 0.002 0.000 0.277 350 T C -0.206 174.408 174.700 -0.144 0.000 0.976 350 T CA -0.562 61.294 62.100 -0.406 0.000 0.956 350 T CB 1.824 70.383 68.868 -0.513 0.000 1.113 350 T HN 0.401 nan 8.240 nan 0.000 0.554 351 T N 1.036 115.528 114.554 -0.104 0.000 2.879 351 T HA 0.398 4.749 4.350 0.002 0.000 0.290 351 T C -0.520 174.167 174.700 -0.021 0.000 0.993 351 T CA -0.750 61.348 62.100 -0.002 0.000 0.975 351 T CB 1.446 70.385 68.868 0.119 0.000 0.981 351 T HN 0.642 nan 8.240 nan 0.000 0.439 352 K N 2.711 123.100 120.400 -0.018 0.000 2.419 352 K HA 0.404 4.725 4.320 0.002 0.000 0.282 352 K C 1.030 177.622 176.600 -0.013 0.000 1.056 352 K CA 0.976 57.251 56.287 -0.019 0.000 1.035 352 K CB -0.251 32.239 32.500 -0.015 0.000 0.921 352 K HN 0.961 nan 8.250 nan 0.000 0.472 353 G N 1.466 110.259 108.800 -0.012 0.000 2.632 353 G HA2 -0.244 3.717 3.960 0.002 0.000 0.224 353 G HA3 -0.244 3.717 3.960 0.002 0.000 0.224 353 G C -0.994 173.904 174.900 -0.004 0.000 1.341 353 G CA -0.536 44.558 45.100 -0.010 0.000 0.880 353 G HN 0.500 nan 8.290 nan 0.000 0.566 354 V N 1.620 121.524 119.914 -0.017 0.000 2.417 354 V HA 0.813 4.934 4.120 0.002 0.000 0.291 354 V C 0.725 176.777 176.094 -0.070 0.000 1.024 354 V CA 0.564 62.850 62.300 -0.023 0.000 0.861 354 V CB 1.100 32.900 31.823 -0.039 0.000 0.985 354 V HN 1.711 nan 8.190 nan 0.000 0.436 355 T N 1.513 115.994 114.554 -0.122 0.000 2.864 355 T HA 0.552 4.903 4.350 0.002 0.000 0.299 355 T C -0.566 173.865 174.700 -0.447 0.000 1.166 355 T CA -1.103 60.839 62.100 -0.264 0.000 1.007 355 T CB 1.612 70.293 68.868 -0.311 0.000 1.219 355 T HN 0.438 nan 8.240 nan 0.000 0.506 356 K N 1.255 121.445 120.400 -0.350 0.000 2.494 356 K HA 0.207 4.528 4.320 0.002 0.000 0.273 356 K C -0.054 176.261 176.600 -0.475 0.000 0.970 356 K CA 0.086 56.201 56.287 -0.287 0.000 0.963 356 K CB 0.069 32.481 32.500 -0.146 0.000 0.913 356 K HN 0.555 nan 8.250 nan 0.000 0.502 357 H N -0.152 118.951 119.070 0.054 0.000 2.980 357 H HA 0.283 4.840 4.556 0.001 0.000 0.367 357 H C -0.854 174.560 175.328 0.144 0.000 1.206 357 H CA -0.658 55.462 56.048 0.120 0.000 1.126 357 H CB 2.467 32.351 29.762 0.203 0.000 1.838 357 H HN 0.448 nan 8.280 nan 0.000 0.552 358 T N 2.967 117.682 114.554 0.269 0.000 2.892 358 T HA 0.420 4.771 4.350 0.002 0.000 0.311 358 T C 0.411 175.220 174.700 0.181 0.000 1.033 358 T CA -0.503 61.709 62.100 0.186 0.000 0.991 358 T CB 0.166 69.108 68.868 0.122 0.000 0.981 358 T HN 0.263 nan 8.240 nan 0.000 0.457 359 I N 3.679 124.361 120.570 0.186 0.000 2.359 359 I HA 0.579 4.750 4.170 0.002 0.000 0.294 359 I C 0.632 176.859 176.117 0.182 0.000 0.987 359 I CA -0.574 60.837 61.300 0.185 0.000 1.225 359 I CB 1.574 39.688 38.000 0.190 0.000 1.366 359 I HN 0.602 nan 8.210 nan 0.000 0.466 360 T N 2.915 117.580 114.554 0.185 0.000 2.900 360 T HA 0.836 5.187 4.350 0.002 0.000 0.303 360 T C -0.744 174.087 174.700 0.218 0.000 1.142 360 T CA -0.731 61.435 62.100 0.110 0.000 1.007 360 T CB 2.001 70.899 68.868 0.051 0.000 1.156 360 T HN 0.544 nan 8.240 nan 0.000 0.490 361 F N -1.263 118.736 119.950 0.082 0.000 2.807 361 F HA 0.802 5.330 4.527 0.001 0.000 0.316 361 F C -2.060 173.838 175.800 0.163 0.000 1.162 361 F CA -1.162 56.859 58.000 0.035 0.000 0.910 361 F CB 0.647 39.583 39.000 -0.107 0.000 1.314 361 F HN 0.472 nan 8.300 nan 0.000 0.454 362 D N 0.302 120.892 120.400 0.316 0.000 2.433 362 D HA 0.619 5.260 4.640 0.002 0.000 0.236 362 D C -0.988 175.537 176.300 0.374 0.000 1.026 362 D CA -0.224 53.936 54.000 0.267 0.000 0.884 362 D CB 2.188 43.075 40.800 0.145 0.000 1.384 362 D HN 0.853 nan 8.370 nan 0.000 0.477 363 T N -2.152 112.634 114.554 0.388 0.000 3.011 363 T HA 0.707 5.058 4.350 0.002 0.000 0.303 363 T C -0.455 174.429 174.700 0.308 0.000 0.997 363 T CA -0.960 61.354 62.100 0.356 0.000 1.007 363 T CB 1.281 70.438 68.868 0.482 0.000 1.017 363 T HN 0.353 nan 8.240 nan 0.000 0.443 364 A N 3.520 126.477 122.820 0.229 0.000 2.440 364 A HA 0.652 4.973 4.320 0.002 0.000 0.251 364 A C -0.606 177.155 177.584 0.295 0.000 1.089 364 A CA -0.591 51.576 52.037 0.217 0.000 0.779 364 A CB -0.077 19.003 19.000 0.132 0.000 1.022 364 A HN 0.963 nan 8.150 nan 0.000 0.492 365 F N 2.928 122.971 119.950 0.155 0.000 2.460 365 F HA 0.410 4.937 4.527 0.001 0.000 0.341 365 F C 1.082 176.965 175.800 0.138 0.000 1.130 365 F CA -0.156 57.942 58.000 0.165 0.000 0.962 365 F CB 1.925 41.065 39.000 0.232 0.000 1.171 365 F HN 0.510 nan 8.300 nan 0.000 0.436 366 S N 2.961 118.408 115.700 -0.422 0.000 2.614 366 S HA 0.405 4.876 4.470 0.002 0.000 0.230 366 S C 0.540 174.917 174.600 -0.371 0.000 0.952 366 S CA -0.066 57.971 58.200 -0.273 0.000 0.949 366 S CB -0.203 62.890 63.200 -0.178 0.000 0.786 366 S HN 0.731 nan 8.310 nan 0.000 0.478 367 G N 0.696 109.052 108.800 -0.739 0.000 2.552 367 G HA2 0.625 4.586 3.960 0.002 0.000 0.324 367 G HA3 0.625 4.586 3.960 0.002 0.000 0.324 367 G C -0.436 174.533 174.900 0.115 0.000 1.217 367 G CA -1.232 43.662 45.100 -0.344 0.000 0.989 367 G HN 0.344 nan 8.290 nan 0.000 0.490 368 R N -0.750 119.854 120.500 0.172 0.000 2.541 368 R HA 0.446 4.787 4.340 0.002 0.000 0.263 368 R C 1.749 178.230 176.300 0.302 0.000 1.112 368 R CA -0.010 56.233 56.100 0.238 0.000 1.170 368 R CB 0.835 31.221 30.300 0.144 0.000 1.167 368 R HN 0.512 nan 8.270 nan 0.000 0.582 369 A N 1.343 124.324 122.820 0.268 0.000 1.927 369 A HA -0.258 4.063 4.320 0.002 0.000 0.220 369 A C 1.562 179.190 177.584 0.072 0.000 1.185 369 A CA 1.841 53.967 52.037 0.148 0.000 0.639 369 A CB -0.634 18.478 19.000 0.186 0.000 0.820 369 A HN 0.731 nan 8.150 nan 0.000 0.451 370 N N 0.665 119.423 118.700 0.096 0.000 2.205 370 N HA -0.133 4.608 4.740 0.002 0.000 0.186 370 N C 0.568 176.122 175.510 0.073 0.000 1.015 370 N CA 1.498 54.588 53.050 0.067 0.000 0.862 370 N CB -0.481 38.046 38.487 0.066 0.000 0.986 370 N HN 0.506 nan 8.380 nan 0.000 0.429 371 D N 0.738 121.220 120.400 0.137 0.000 2.363 371 D HA 0.021 4.662 4.640 0.002 0.000 0.226 371 D C 1.717 178.144 176.300 0.210 0.000 1.020 371 D CA 0.040 54.153 54.000 0.188 0.000 0.892 371 D CB 0.058 41.005 40.800 0.246 0.000 0.900 371 D HN 0.305 nan 8.370 nan 0.000 0.531 372 L N 0.662 121.908 121.223 0.039 0.000 2.549 372 L HA -0.049 4.292 4.340 0.002 0.000 0.229 372 L C 2.242 179.049 176.870 -0.105 0.000 1.158 372 L CA 0.188 54.922 54.840 -0.177 0.000 0.842 372 L CB -0.248 41.581 42.059 -0.383 0.000 0.952 372 L HN -0.036 nan 8.230 nan 0.000 0.452 373 A N -1.130 121.673 122.820 -0.027 0.000 2.216 373 A HA -0.127 4.194 4.320 0.002 0.000 0.214 373 A C 1.330 178.918 177.584 0.007 0.000 1.160 373 A CA 1.153 53.181 52.037 -0.015 0.000 0.725 373 A CB -0.171 18.831 19.000 0.004 0.000 0.784 373 A HN 0.340 nan 8.150 nan 0.000 0.472 374 D N -1.209 119.211 120.400 0.033 0.000 2.556 374 D HA 0.136 4.777 4.640 0.002 0.000 0.237 374 D C -0.355 175.991 176.300 0.077 0.000 1.296 374 D CA -0.299 53.733 54.000 0.055 0.000 0.807 374 D CB 0.370 41.213 40.800 0.073 0.000 1.084 374 D HN 0.330 nan 8.370 nan 0.000 0.510 375 L N 2.163 123.412 121.223 0.044 0.000 2.500 375 L HA 0.108 4.449 4.340 0.002 0.000 0.272 375 L C -0.190 176.687 176.870 0.010 0.000 1.149 375 L CA 0.600 55.467 54.840 0.044 0.000 0.897 375 L CB 0.185 42.179 42.059 -0.107 0.000 1.178 375 L HN -0.155 nan 8.230 nan 0.000 0.473 376 E N 6.378 126.603 120.200 0.042 0.000 2.155 376 E HA 0.567 4.918 4.350 0.002 0.000 0.264 376 E C -1.001 175.592 176.600 -0.012 0.000 0.886 376 E CA -0.296 56.107 56.400 0.005 0.000 0.752 376 E CB 1.959 31.669 29.700 0.017 0.000 1.133 376 E HN 0.629 nan 8.360 nan 0.000 0.414 377 I N 2.392 122.926 120.570 -0.060 0.000 2.775 377 I HA 0.421 4.592 4.170 0.002 0.000 0.295 377 I C -1.608 174.434 176.117 -0.126 0.000 1.287 377 I CA -0.550 60.676 61.300 -0.122 0.000 1.029 377 I CB 1.714 39.585 38.000 -0.215 0.000 1.282 377 I HN 0.397 nan 8.210 nan 0.000 0.426 381 A N 2.481 125.141 122.820 -0.267 0.000 2.363 381 A HA 0.899 5.220 4.320 0.002 0.000 0.270 381 A C 0.040 177.293 177.584 -0.552 0.000 1.121 381 A CA 0.388 52.069 52.037 -0.593 0.000 0.800 381 A CB 1.091 19.355 19.000 -1.227 0.000 1.052 381 A HN 0.842 nan 8.150 nan 0.000 0.493 382 A N 1.757 124.366 122.820 -0.352 0.000 2.515 382 A HA 0.821 5.142 4.320 0.002 0.000 0.296 382 A C -0.138 177.454 177.584 0.014 0.000 1.094 382 A CA -0.481 51.473 52.037 -0.139 0.000 0.718 382 A CB 1.312 20.267 19.000 -0.074 0.000 1.307 382 A HN 0.780 nan 8.150 nan 0.000 0.408 383 T N 1.609 116.165 114.554 0.003 0.000 2.855 383 T HA 0.704 5.055 4.350 0.002 0.000 0.281 383 T C -0.032 174.497 174.700 -0.286 0.000 1.007 383 T CA -0.025 62.049 62.100 -0.044 0.000 1.009 383 T CB 1.338 70.211 68.868 0.010 0.000 0.983 383 T HN 1.006 nan 8.240 nan 0.000 0.455 384 T N 0.660 115.025 114.554 -0.314 0.000 2.863 384 T HA 0.534 4.885 4.350 0.002 0.000 0.285 384 T C 1.202 175.873 174.700 -0.048 0.000 1.009 384 T CA -0.977 60.958 62.100 -0.275 0.000 0.989 384 T CB 0.928 69.540 68.868 -0.427 0.000 1.004 384 T HN 0.378 nan 8.240 nan 0.000 0.455 385 L N 1.583 122.793 121.223 -0.021 0.000 2.291 385 L HA 0.076 4.417 4.340 0.002 0.000 0.214 385 L C 2.355 179.266 176.870 0.069 0.000 1.120 385 L CA 1.246 56.098 54.840 0.021 0.000 0.799 385 L CB -0.305 41.763 42.059 0.015 0.000 0.925 385 L HN 0.969 nan 8.230 nan 0.000 0.446 386 S N -3.798 111.969 115.700 0.112 0.000 2.699 386 S HA 0.039 4.510 4.470 0.002 0.000 0.277 386 S C 0.273 175.031 174.600 0.263 0.000 1.062 386 S CA -0.488 57.815 58.200 0.170 0.000 1.116 386 S CB 0.315 63.579 63.200 0.107 0.000 0.977 386 S HN 0.149 nan 8.310 nan 0.000 0.498 387 D N 3.463 123.970 120.400 0.179 0.000 2.249 387 D HA 0.453 5.094 4.640 0.002 0.000 0.246 387 D C -1.934 174.412 176.300 0.077 0.000 1.114 387 D CA -2.028 52.049 54.000 0.128 0.000 0.854 387 D CB 2.188 43.059 40.800 0.119 0.000 1.132 387 D HN 0.148 nan 8.370 nan 0.000 0.461 388 P HA 0.006 nan 4.420 nan 0.000 0.255 388 P C -0.263 176.995 177.300 -0.071 0.000 1.248 388 P CA 0.126 62.931 63.100 -0.492 0.000 0.807 388 P CB 0.110 31.254 31.700 -0.927 0.000 1.150 389 H N 1.151 120.213 119.070 -0.014 0.000 2.700 389 H HA 0.463 5.020 4.556 0.001 0.000 0.269 389 H C -0.889 174.543 175.328 0.174 0.000 1.222 389 H CA -0.727 55.278 56.048 -0.072 0.000 1.254 389 H CB -0.695 28.957 29.762 -0.184 0.000 1.413 389 H HN -0.118 nan 8.280 nan 0.000 0.507 390 F N 2.188 122.077 119.950 -0.103 0.000 2.631 390 F HA 0.440 4.968 4.527 0.001 0.000 0.308 390 F C -2.164 173.746 175.800 0.184 0.000 1.097 390 F CA -1.484 56.580 58.000 0.106 0.000 0.952 390 F CB 1.198 40.252 39.000 0.091 0.000 1.307 390 F HN 0.228 nan 8.300 nan 0.000 0.450 391 Y N 1.779 122.238 120.300 0.265 0.000 2.445 391 Y HA 0.463 5.014 4.550 0.001 0.000 0.332 391 Y C -1.135 174.827 175.900 0.102 0.000 1.037 391 Y CA -0.513 57.639 58.100 0.087 0.000 1.296 391 Y CB 1.108 39.539 38.460 -0.048 0.000 1.099 391 Y HN 0.642 nan 8.280 nan 0.000 0.496 392 E N 4.957 125.113 120.200 -0.072 0.000 2.400 392 E HA 0.140 4.491 4.350 0.002 0.000 0.232 392 E C -0.650 175.591 176.600 -0.599 0.000 0.988 392 E CA -0.370 55.918 56.400 -0.188 0.000 0.823 392 E CB 0.314 30.007 29.700 -0.013 0.000 1.246 392 E HN 0.784 nan 8.360 nan 0.000 0.441 393 D N -0.155 119.659 120.400 -0.977 0.000 2.414 393 D HA 0.152 4.793 4.640 0.002 0.000 0.259 393 D C 1.042 176.877 176.300 -0.775 0.000 1.269 393 D CA -0.713 52.355 54.000 -1.554 0.000 1.028 393 D CB 0.475 40.554 40.800 -1.201 0.000 1.093 393 D HN 0.202 nan 8.370 nan 0.000 0.545 394 G N -1.695 106.722 108.800 -0.639 0.000 3.702 394 G HA2 0.186 4.147 3.960 0.002 0.000 0.288 394 G HA3 0.186 4.147 3.960 0.002 0.000 0.288 394 G C 0.872 175.578 174.900 -0.323 0.000 1.193 394 G CA 0.149 44.979 45.100 -0.450 0.000 0.952 394 G HN 0.429 nan 8.290 nan 0.000 0.544 395 S N -0.401 115.122 115.700 -0.295 0.000 2.428 395 S HA 0.112 4.583 4.470 0.002 0.000 0.230 395 S C 0.941 175.432 174.600 -0.180 0.000 1.014 395 S CA 0.449 58.521 58.200 -0.213 0.000 0.957 395 S CB 0.321 63.406 63.200 -0.192 0.000 0.784 395 S HN 0.279 nan 8.310 nan 0.000 0.499 396 K N 0.804 121.093 120.400 -0.186 0.000 2.164 396 K HA 0.720 5.041 4.320 0.002 0.000 0.258 396 K C 0.022 176.522 176.600 -0.167 0.000 0.951 396 K CA -0.008 56.184 56.287 -0.158 0.000 0.844 396 K CB 1.787 34.202 32.500 -0.141 0.000 1.099 396 K HN 0.341 nan 8.250 nan 0.000 0.435 397 G N 1.017 109.693 108.800 -0.206 0.000 2.349 397 G HA2 0.278 4.238 3.960 0.002 0.000 0.294 397 G HA3 0.278 4.238 3.960 0.002 0.000 0.294 397 G C -1.758 172.837 174.900 -0.507 0.000 1.380 397 G CA -0.354 44.550 45.100 -0.328 0.000 0.811 397 G HN 0.499 nan 8.290 nan 0.000 0.519 398 N N -2.253 115.879 118.700 -0.946 0.000 3.449 398 N HA 0.527 5.268 4.740 0.002 0.000 0.312 398 N C -1.974 172.818 175.510 -1.197 0.000 1.557 398 N CA -0.610 51.880 53.050 -0.934 0.000 0.864 398 N CB 1.194 39.303 38.487 -0.631 0.000 1.799 398 N HN 0.444 nan 8.380 nan 0.000 0.554 399 Y N -0.522 119.565 120.300 -0.355 0.000 2.409 399 Y HA 0.671 5.222 4.550 0.002 0.000 0.343 399 Y C 0.951 176.973 175.900 0.202 0.000 0.973 399 Y CA -0.334 57.729 58.100 -0.062 0.000 1.064 399 Y CB 2.034 40.471 38.460 -0.038 0.000 1.207 399 Y HN 0.607 nan 8.280 nan 0.000 0.452 400 G N 1.777 110.825 108.800 0.414 0.000 3.247 400 G HA2 0.696 4.657 3.960 0.002 0.000 0.199 400 G HA3 0.696 4.657 3.960 0.002 0.000 0.199 400 G C -1.241 173.743 174.900 0.141 0.000 1.172 400 G CA -1.040 44.216 45.100 0.260 0.000 0.844 400 G HN 0.317 nan 8.290 nan 0.000 0.619 401 R N -0.764 119.777 120.500 0.068 0.000 2.561 401 R HA 0.514 4.855 4.340 0.002 0.000 0.297 401 R C -2.129 174.182 176.300 0.019 0.000 0.969 401 R CA -0.773 55.344 56.100 0.028 0.000 0.879 401 R CB 1.369 31.672 30.300 0.004 0.000 1.178 401 R HN 0.600 nan 8.270 nan 0.000 0.445 402 Y N 2.393 122.588 120.300 -0.176 0.000 2.330 402 Y HA 0.183 4.734 4.550 0.002 0.000 0.324 402 Y C -0.391 175.432 175.900 -0.128 0.000 1.093 402 Y CA -0.520 57.443 58.100 -0.228 0.000 1.103 402 Y CB 1.310 39.431 38.460 -0.565 0.000 1.183 402 Y HN 0.712 nan 8.280 nan 0.000 0.433 403 N N 4.256 122.740 118.700 -0.359 0.000 2.714 403 N HA -0.202 4.539 4.740 0.002 0.000 0.252 403 N C 0.699 176.170 175.510 -0.064 0.000 1.014 403 N CA 1.740 54.677 53.050 -0.188 0.000 0.735 403 N CB -1.061 37.367 38.487 -0.099 0.000 0.924 403 N HN 1.402 nan 8.380 nan 0.000 0.540 404 G N -1.029 107.733 108.800 -0.064 0.000 2.295 404 G HA2 -0.327 3.634 3.960 0.002 0.000 0.287 404 G HA3 -0.327 3.634 3.960 0.002 0.000 0.287 404 G C 0.384 175.281 174.900 -0.005 0.000 1.055 404 G CA 0.895 45.977 45.100 -0.030 0.000 0.922 404 G HN 0.563 nan 8.290 nan 0.000 0.503 405 Q N -0.795 119.011 119.800 0.009 0.000 3.082 405 Q HA 0.696 5.037 4.340 0.002 0.000 0.197 405 Q C 0.305 176.316 176.000 0.018 0.000 1.138 405 Q CA 0.324 56.140 55.803 0.022 0.000 0.544 405 Q CB 0.424 29.191 28.738 0.050 0.000 4.702 405 Q HN 0.728 nan 8.270 nan 0.000 0.323 406 T N -1.109 113.462 114.554 0.029 0.000 3.078 406 T HA 0.722 5.073 4.350 0.002 0.000 0.328 406 T C -0.967 173.805 174.700 0.120 0.000 0.987 406 T CA -0.782 61.346 62.100 0.048 0.000 1.049 406 T CB 1.004 69.845 68.868 -0.046 0.000 1.011 406 T HN 0.583 nan 8.240 nan 0.000 0.463 407 A N 5.064 127.971 122.820 0.146 0.000 2.288 407 A HA 0.857 5.178 4.320 0.002 0.000 0.320 407 A C -2.604 175.135 177.584 0.258 0.000 1.217 407 A CA -2.123 49.992 52.037 0.129 0.000 0.840 407 A CB 0.687 19.554 19.000 -0.222 0.000 1.179 407 A HN 0.575 nan 8.150 nan 0.000 0.504 408 P HA 0.333 nan 4.420 nan 0.000 0.275 408 P C -1.319 176.074 177.300 0.154 0.000 1.228 408 P CA 0.328 63.376 63.100 -0.086 0.000 0.786 408 P CB 0.416 31.983 31.700 -0.223 0.000 0.927 409 Y N -0.145 120.149 120.300 -0.009 0.000 2.570 409 Y HA 0.668 5.219 4.550 0.001 0.000 0.345 409 Y C -0.797 175.129 175.900 0.043 0.000 1.014 409 Y CA -1.696 56.462 58.100 0.096 0.000 1.063 409 Y CB 0.704 39.184 38.460 0.034 0.000 1.272 409 Y HN 0.043 nan 8.280 nan 0.000 0.477 410 V N 3.918 124.019 119.914 0.312 0.000 2.509 410 V HA 0.300 4.421 4.120 0.002 0.000 0.284 410 V C 0.016 176.236 176.094 0.210 0.000 1.047 410 V CA -0.573 61.833 62.300 0.176 0.000 0.952 410 V CB 1.157 33.090 31.823 0.183 0.000 0.988 410 V HN 0.679 nan 8.190 nan 0.000 0.469 411 I N 3.530 124.144 120.570 0.072 0.000 2.377 411 I HA 0.570 4.741 4.170 0.002 0.000 0.293 411 I C 0.673 176.846 176.117 0.093 0.000 0.987 411 I CA -0.265 61.067 61.300 0.054 0.000 1.185 411 I CB 1.643 39.635 38.000 -0.014 0.000 1.341 411 I HN 0.720 nan 8.210 nan 0.000 0.455 412 A N 4.979 127.918 122.820 0.197 0.000 2.407 412 A HA 0.207 4.528 4.320 0.002 0.000 0.248 412 A C 0.885 178.488 177.584 0.032 0.000 1.082 412 A CA -0.272 51.870 52.037 0.176 0.000 0.785 412 A CB 0.161 19.324 19.000 0.272 0.000 1.020 412 A HN 0.811 nan 8.150 nan 0.000 0.489 413 N N 0.400 119.076 118.700 -0.041 0.000 2.216 413 N HA -0.059 4.682 4.740 0.002 0.000 0.183 413 N C 0.409 175.901 175.510 -0.031 0.000 1.017 413 N CA 1.528 54.469 53.050 -0.181 0.000 0.861 413 N CB 0.142 38.358 38.487 -0.452 0.000 0.986 413 N HN 0.789 nan 8.380 nan 0.000 0.428 414 D N -1.794 118.665 120.400 0.099 0.000 2.583 414 D HA 0.099 4.740 4.640 0.002 0.000 0.123 414 D C 0.539 176.916 176.300 0.129 0.000 1.382 414 D CA 0.473 54.566 54.000 0.155 0.000 1.522 414 D CB -0.104 40.863 40.800 0.278 0.000 1.976 414 D HN 0.117 nan 8.370 nan 0.000 0.191 415 S N 0.081 115.855 115.700 0.125 0.000 2.559 415 S HA 0.382 4.853 4.470 0.002 0.000 0.226 415 S C 0.977 175.556 174.600 -0.034 0.000 1.000 415 S CA -0.063 58.176 58.200 0.065 0.000 0.948 415 S CB 0.845 64.091 63.200 0.077 0.000 0.870 415 S HN 0.322 nan 8.310 nan 0.000 0.497 416 G N 0.600 109.366 108.800 -0.056 0.000 2.544 416 G HA2 0.469 4.430 3.960 0.002 0.000 0.242 416 G HA3 0.469 4.430 3.960 0.002 0.000 0.242 416 G C -0.517 174.291 174.900 -0.153 0.000 1.247 416 G CA 0.101 45.084 45.100 -0.194 0.000 0.840 416 G HN 0.324 nan 8.290 nan 0.000 0.578 417 T N -1.372 112.980 114.554 -0.337 0.000 2.762 417 T HA 0.501 4.852 4.350 0.002 0.000 0.301 417 T C 0.411 174.575 174.700 -0.894 0.000 1.299 417 T CA 0.946 62.669 62.100 -0.629 0.000 1.005 417 T CB 0.830 69.557 68.868 -0.235 0.000 1.377 417 T HN 2.199 nan 8.240 nan 0.000 0.504 418 A N 1.528 123.448 122.820 -1.500 0.000 2.596 418 A HA -0.149 4.172 4.320 0.002 0.000 0.300 418 A C 0.272 177.508 177.584 -0.580 0.000 1.495 418 A CA 0.958 52.343 52.037 -1.086 0.000 0.769 418 A CB -2.404 16.349 19.000 -0.410 0.000 1.047 418 A HN 0.673 nan 8.150 nan 0.000 0.436 419 I N -0.431 119.686 120.570 -0.755 0.000 2.474 419 I HA 0.546 4.717 4.170 0.002 0.000 0.287 419 I C 1.112 177.283 176.117 0.090 0.000 1.048 419 I CA 0.824 62.027 61.300 -0.163 0.000 1.383 419 I CB 1.501 39.484 38.000 -0.029 0.000 1.412 419 I HN 0.590 nan 8.210 nan 0.000 0.531 420 G N 2.808 111.635 108.800 0.045 0.000 2.608 420 G HA2 0.744 4.705 3.960 0.002 0.000 0.291 420 G HA3 0.744 4.705 3.960 0.002 0.000 0.291 420 G C -0.971 173.948 174.900 0.031 0.000 1.425 420 G CA -0.105 45.048 45.100 0.089 0.000 0.787 420 G HN 0.975 nan 8.290 nan 0.000 0.484 421 G N -1.774 107.076 108.800 0.083 0.000 2.344 421 G HA2 0.559 4.520 3.960 0.002 0.000 0.282 421 G HA3 0.559 4.520 3.960 0.002 0.000 0.282 421 G C -2.368 172.717 174.900 0.309 0.000 1.281 421 G CA -0.291 44.889 45.100 0.133 0.000 0.877 421 G HN 1.459 nan 8.290 nan 0.000 0.494 422 Y N -0.165 120.230 120.300 0.158 0.000 2.544 422 Y HA 0.693 5.244 4.550 0.002 0.000 0.342 422 Y C -0.640 175.364 175.900 0.174 0.000 1.062 422 Y CA -0.737 57.482 58.100 0.198 0.000 1.023 422 Y CB 2.556 41.094 38.460 0.130 0.000 1.308 422 Y HN 0.756 nan 8.280 nan 0.000 0.457 423 Q N 3.454 123.236 119.800 -0.029 0.000 2.333 423 Q HA 0.678 5.019 4.340 0.002 0.000 0.265 423 Q C -2.054 173.930 176.000 -0.026 0.000 0.989 423 Q CA -0.664 55.160 55.803 0.033 0.000 0.842 423 Q CB 1.616 30.414 28.738 0.100 0.000 1.262 423 Q HN 0.544 nan 8.270 nan 0.000 0.451 424 V N 3.264 123.189 119.914 0.019 0.000 2.567 424 V HA 0.511 4.632 4.120 0.002 0.000 0.289 424 V C -0.062 175.991 176.094 -0.069 0.000 1.049 424 V CA -0.393 61.861 62.300 -0.076 0.000 0.969 424 V CB 1.598 33.228 31.823 -0.321 0.000 0.995 424 V HN 0.850 nan 8.190 nan 0.000 0.471 425 S N 3.014 118.688 115.700 -0.045 0.000 2.512 425 S HA 0.604 5.075 4.470 0.002 0.000 0.161 425 S C -0.188 174.409 174.600 -0.006 0.000 1.383 425 S CA 0.367 58.555 58.200 -0.020 0.000 1.248 425 S CB -0.318 62.877 63.200 -0.008 0.000 1.488 425 S HN 1.815 nan 8.310 nan 0.000 0.382 426 G N 1.182 109.963 108.800 -0.032 0.000 3.067 426 G HA2 -0.096 3.865 3.960 0.002 0.000 0.686 426 G HA3 -0.096 3.865 3.960 0.002 0.000 0.686 426 G C -0.930 173.971 174.900 0.002 0.000 1.119 426 G CA -0.611 44.475 45.100 -0.024 0.000 0.790 426 G HN 0.699 nan 8.290 nan 0.000 0.605 427 V N 3.442 123.320 119.914 -0.059 0.000 2.555 427 V HA 0.208 4.329 4.120 0.002 0.000 0.286 427 V C 0.980 177.040 176.094 -0.056 0.000 1.044 427 V CA -0.834 61.423 62.300 -0.072 0.000 1.026 427 V CB 1.152 32.727 31.823 -0.414 0.000 0.981 427 V HN 0.735 nan 8.190 nan 0.000 0.480 428 N N 3.612 122.303 118.700 -0.014 0.000 2.356 428 N HA 0.007 4.748 4.740 0.002 0.000 0.252 428 N C 1.257 176.754 175.510 -0.022 0.000 1.241 428 N CA 0.690 53.739 53.050 -0.001 0.000 0.861 428 N CB 0.836 39.324 38.487 0.001 0.000 1.075 428 N HN 0.829 nan 8.380 nan 0.000 0.461 429 A N 2.450 125.268 122.820 -0.004 0.000 1.971 429 A HA -0.234 4.087 4.320 0.002 0.000 0.222 429 A C 1.174 178.760 177.584 0.003 0.000 1.182 429 A CA 2.146 54.183 52.037 -0.001 0.000 0.649 429 A CB -0.294 18.711 19.000 0.008 0.000 0.818 429 A HN 0.806 nan 8.150 nan 0.000 0.458 430 D N -1.913 118.491 120.400 0.005 0.000 2.402 430 D HA 0.158 4.799 4.640 0.002 0.000 0.216 430 D C 0.822 177.135 176.300 0.023 0.000 1.128 430 D CA 0.726 54.735 54.000 0.015 0.000 0.833 430 D CB -0.184 40.624 40.800 0.013 0.000 0.971 430 D HN 0.294 nan 8.370 nan 0.000 0.503 431 S N -0.018 115.693 115.700 0.019 0.000 2.524 431 S HA 0.237 4.708 4.470 0.002 0.000 0.215 431 S C 1.094 175.777 174.600 0.138 0.000 0.986 431 S CA -0.477 57.763 58.200 0.068 0.000 0.911 431 S CB 0.616 63.839 63.200 0.039 0.000 0.805 431 S HN 0.252 nan 8.310 nan 0.000 0.501 432 I N 4.480 125.085 120.570 0.058 0.000 2.618 432 I HA 0.103 4.274 4.170 0.002 0.000 0.284 432 I C -1.821 174.362 176.117 0.110 0.000 1.146 432 I CA -1.344 60.002 61.300 0.076 0.000 1.425 432 I CB 0.504 38.510 38.000 0.011 0.000 1.383 432 I HN 0.092 nan 8.210 nan 0.000 0.562 433 P HA 0.165 nan 4.420 nan 0.000 0.281 433 P C 0.401 177.761 177.300 0.100 0.000 1.281 433 P CA -0.572 62.601 63.100 0.120 0.000 0.811 433 P CB 1.119 32.907 31.700 0.147 0.000 1.154 434 S N -0.695 115.051 115.700 0.077 0.000 2.387 434 S HA -0.165 4.306 4.470 0.002 0.000 0.230 434 S C 0.900 175.541 174.600 0.068 0.000 1.035 434 S CA 1.368 59.605 58.200 0.060 0.000 1.014 434 S CB -1.045 62.181 63.200 0.042 0.000 0.836 434 S HN 0.730 nan 8.310 nan 0.000 0.466 435 D N 0.000 120.454 120.400 0.090 0.000 6.856 435 D HA 0.000 4.641 4.640 0.002 0.000 0.175 435 D CA 0.000 54.055 54.000 0.091 0.000 0.868 435 D CB 0.000 40.874 40.800 0.124 0.000 0.688 435 D HN 0.000 nan 8.370 nan 0.000 0.683