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 2ab5_1_A DATA FIRST_RESID 257 DATA SEQUENCE KLNTDNPIYA YIVGLFEGDG WITISKKGKY LLYELGIEXH IRDIQLLYKI DATA SEQUENCE KNILGIGKVT IKKLKXKDGT IKEXCKFNVR NKNHLKNIII PIFNKYPXLT DATA SEQUENCE NKHYDYLYFK DNLLKDIKYY NDLSYYLRPI KPFNTTEDIL NKNYFSSWLI DATA SEQUENCE GFFEAKSCFS IYKPXNKKXK TASFEVSXNN NXEVXLAIKS YLKINNNIYX DATA SEQUENCE NEFNNSKXTT KSINDIKNVV XFINNNPIKL LGYKKLQYLL FLKDLRTITK DATA SEQUENCE YNNYFKIPSK Y 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.611 176.600 0.019 0.000 0.988 257 K CA 0.000 56.294 56.287 0.012 0.000 0.838 257 K CB 0.000 32.505 32.500 0.009 0.000 1.064 258 L N 2.695 123.927 121.223 0.016 0.000 2.367 258 L HA 0.230 4.569 4.340 -0.001 0.000 0.275 258 L C 0.054 176.952 176.870 0.048 0.000 1.129 258 L CA 0.125 54.983 54.840 0.029 0.000 0.839 258 L CB 0.528 42.587 42.059 -0.000 0.000 1.133 258 L HN 0.556 nan 8.230 nan 0.000 0.453 259 N N 2.502 121.252 118.700 0.084 0.000 2.442 259 N HA 0.040 4.780 4.740 -0.001 0.000 0.265 259 N C -0.053 175.572 175.510 0.192 0.000 1.138 259 N CA 0.573 53.683 53.050 0.099 0.000 0.956 259 N CB 0.915 39.453 38.487 0.084 0.000 1.067 259 N HN 0.785 nan 8.380 nan 0.000 0.474 260 T N -0.469 114.177 114.554 0.154 0.000 3.248 260 T HA 0.196 4.545 4.350 -0.001 0.000 0.271 260 T C 0.310 175.151 174.700 0.235 0.000 1.005 260 T CA -0.514 61.740 62.100 0.257 0.000 0.902 260 T CB 0.116 69.011 68.868 0.045 0.000 1.102 260 T HN 0.314 nan 8.240 nan 0.000 0.548 261 D N 1.826 122.324 120.400 0.162 0.000 2.347 261 D HA -0.006 4.633 4.640 -0.001 0.000 0.215 261 D C 0.569 176.945 176.300 0.127 0.000 0.976 261 D CA 0.335 54.412 54.000 0.128 0.000 0.884 261 D CB 0.022 40.863 40.800 0.067 0.000 0.915 261 D HN 0.620 nan 8.370 nan 0.000 0.526 262 N N 1.957 120.688 118.700 0.052 0.000 2.420 262 N HA 0.019 4.758 4.740 -0.001 0.000 0.262 262 N C -1.607 173.836 175.510 -0.112 0.000 1.144 262 N CA -1.325 51.644 53.050 -0.135 0.000 0.952 262 N CB 1.753 39.971 38.487 -0.447 0.000 1.081 262 N HN -0.135 nan 8.380 nan 0.000 0.480 263 P HA -0.130 nan 4.420 nan 0.000 0.231 263 P C 1.189 178.339 177.300 -0.250 0.000 1.158 263 P CA 0.704 63.677 63.100 -0.213 0.000 0.763 263 P CB 0.161 31.801 31.700 -0.100 0.000 0.805 264 I N -1.609 118.818 120.570 -0.238 0.000 2.830 264 I HA -0.182 3.987 4.170 -0.001 0.000 0.263 264 I C 1.993 178.109 176.117 -0.002 0.000 1.230 264 I CA 0.768 61.976 61.300 -0.154 0.000 1.480 264 I CB -0.204 37.661 38.000 -0.225 0.000 1.095 264 I HN -0.131 nan 8.210 nan 0.000 0.455 265 Y N -0.109 120.134 120.300 -0.096 0.000 2.373 265 Y HA -0.124 4.426 4.550 -0.001 0.000 0.293 265 Y C 2.538 178.284 175.900 -0.257 0.000 1.129 265 Y CA 0.347 58.398 58.100 -0.082 0.000 1.226 265 Y CB -0.127 38.381 38.460 0.080 0.000 1.000 265 Y HN 0.264 nan 8.280 nan 0.000 0.549 266 A N -0.425 122.128 122.820 -0.445 0.000 1.970 266 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 266 A C 1.865 179.395 177.584 -0.091 0.000 1.170 266 A CA 1.092 52.841 52.037 -0.480 0.000 0.645 266 A CB -1.040 17.525 19.000 -0.726 0.000 0.816 266 A HN 0.644 nan 8.150 nan 0.000 0.447 267 Y N 0.604 120.805 120.300 -0.166 0.000 2.200 267 Y HA -0.171 4.379 4.550 -0.001 0.000 0.290 267 Y C 1.895 177.736 175.900 -0.098 0.000 1.137 267 Y CA 1.502 59.525 58.100 -0.129 0.000 1.163 267 Y CB -0.129 38.257 38.460 -0.124 0.000 0.988 267 Y HN 0.201 nan 8.280 nan 0.000 0.518 268 I N -0.115 120.410 120.570 -0.074 0.000 2.163 268 I HA -0.273 3.897 4.170 -0.001 0.000 0.243 268 I C 2.447 178.525 176.117 -0.065 0.000 1.085 268 I CA 1.324 62.583 61.300 -0.069 0.000 1.347 268 I CB -1.472 36.621 38.000 0.154 0.000 1.044 268 I HN 0.218 nan 8.210 nan 0.000 0.408 269 V N 1.290 121.108 119.914 -0.160 0.000 2.332 269 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 269 V C 2.677 178.750 176.094 -0.034 0.000 1.055 269 V CA 2.043 64.216 62.300 -0.212 0.000 1.038 269 V CB -1.430 30.176 31.823 -0.362 0.000 0.651 269 V HN 0.535 nan 8.190 nan 0.000 0.450 270 G N -0.330 108.308 108.800 -0.270 0.000 2.422 270 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 270 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 270 G C 1.564 176.180 174.900 -0.472 0.000 1.146 270 G CA 1.143 45.746 45.100 -0.827 0.000 0.769 270 G HN 0.458 nan 8.290 nan 0.000 0.547 271 L N -0.651 120.302 121.223 -0.450 0.000 2.044 271 L HA 0.258 4.598 4.340 -0.001 0.000 0.205 271 L C 2.494 179.216 176.870 -0.247 0.000 1.075 271 L CA 1.463 56.052 54.840 -0.419 0.000 0.747 271 L CB -0.627 41.071 42.059 -0.601 0.000 0.903 271 L HN 0.182 nan 8.230 nan 0.000 0.435 272 F N 0.378 120.262 119.950 -0.109 0.000 2.186 272 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 272 F C 2.614 178.475 175.800 0.100 0.000 1.090 272 F CA 1.757 59.761 58.000 0.007 0.000 1.307 272 F CB -0.339 38.724 39.000 0.104 0.000 1.019 272 F HN 0.256 nan 8.300 nan 0.000 0.489 273 E N -0.088 120.311 120.200 0.332 0.000 2.153 273 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 273 E C 2.433 179.240 176.600 0.345 0.000 0.988 273 E CA 1.166 57.793 56.400 0.379 0.000 0.811 273 E CB -0.365 29.636 29.700 0.501 0.000 0.746 273 E HN 0.411 nan 8.360 nan 0.000 0.466 274 G N -0.169 108.775 108.800 0.239 0.000 2.408 274 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.213 274 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.213 274 G C 1.013 175.951 174.900 0.063 0.000 1.177 274 G CA 0.761 45.954 45.100 0.155 0.000 0.802 274 G HN 0.170 nan 8.290 nan 0.000 0.533 275 D N -0.444 119.953 120.400 -0.005 0.000 2.500 275 D HA 0.241 4.880 4.640 -0.001 0.000 0.217 275 D C 1.179 177.508 176.300 0.048 0.000 1.159 275 D CA 0.127 54.125 54.000 -0.003 0.000 0.828 275 D CB 1.052 41.793 40.800 -0.099 0.000 1.039 275 D HN 0.280 nan 8.370 nan 0.000 0.512 276 G N 0.122 108.967 108.800 0.074 0.000 2.795 276 G HA2 0.594 4.554 3.960 -0.001 0.000 0.267 276 G HA3 0.594 4.554 3.960 -0.001 0.000 0.267 276 G C -1.272 173.844 174.900 0.360 0.000 1.362 276 G CA -0.770 44.397 45.100 0.112 0.000 1.048 276 G HN 0.131 nan 8.290 nan 0.000 0.547 277 W N -2.009 119.430 121.300 0.232 0.000 3.275 277 W HA 0.691 5.351 4.660 -0.001 0.000 0.306 277 W C -2.062 174.460 176.519 0.005 0.000 1.259 277 W CA -1.346 56.067 57.345 0.112 0.000 1.194 277 W CB 1.027 30.537 29.460 0.084 0.000 1.375 277 W HN 0.518 nan 8.180 nan 0.000 0.564 278 I N 4.544 125.176 120.570 0.105 0.000 2.503 278 I HA 0.611 4.781 4.170 -0.001 0.000 0.282 278 I C -0.692 175.401 176.117 -0.039 0.000 1.059 278 I CA -0.282 60.848 61.300 -0.283 0.000 1.081 278 I CB 1.228 38.784 38.000 -0.739 0.000 1.210 278 I HN 0.703 nan 8.210 nan 0.000 0.450 279 T N 4.370 119.065 114.554 0.234 0.000 2.865 279 T HA 0.659 5.009 4.350 -0.001 0.000 0.294 279 T C -0.587 174.347 174.700 0.390 0.000 1.119 279 T CA -0.785 61.520 62.100 0.342 0.000 1.007 279 T CB 2.000 71.013 68.868 0.242 0.000 1.225 279 T HN 0.304 nan 8.240 nan 0.000 0.515 280 I N 1.740 122.421 120.570 0.186 0.000 2.389 280 I HA 0.537 4.707 4.170 -0.001 0.000 0.288 280 I C -0.289 175.821 176.117 -0.013 0.000 0.999 280 I CA -0.686 60.543 61.300 -0.119 0.000 1.129 280 I CB 1.948 39.758 38.000 -0.318 0.000 1.288 280 I HN 0.648 nan 8.210 nan 0.000 0.444 281 S N 4.871 120.553 115.700 -0.030 0.000 2.568 281 S HA 0.453 4.922 4.470 -0.001 0.000 0.293 281 S C -0.480 174.140 174.600 0.034 0.000 1.089 281 S CA -0.901 57.315 58.200 0.027 0.000 0.945 281 S CB 2.434 65.643 63.200 0.015 0.000 1.077 281 S HN 0.531 nan 8.310 nan 0.000 0.485 282 K N 0.541 120.958 120.400 0.028 0.000 2.168 282 K HA 0.392 4.711 4.320 -0.001 0.000 0.258 282 K C -0.338 176.256 176.600 -0.010 0.000 1.010 282 K CA -0.221 56.054 56.287 -0.020 0.000 0.929 282 K CB 0.585 32.908 32.500 -0.296 0.000 0.998 282 K HN 0.359 nan 8.250 nan 0.000 0.479 283 K N 1.590 122.006 120.400 0.027 0.000 3.481 283 K HA 0.236 4.555 4.320 -0.001 0.000 0.166 283 K C -0.090 176.564 176.600 0.090 0.000 1.032 283 K CA 0.325 56.647 56.287 0.058 0.000 0.776 283 K CB -0.286 32.270 32.500 0.095 0.000 0.797 283 K HN 1.166 nan 8.250 nan 0.000 0.516 284 G N 2.279 111.088 108.800 0.016 0.000 2.833 284 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 284 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 284 G C 0.637 175.546 174.900 0.015 0.000 1.412 284 G CA 0.245 45.352 45.100 0.011 0.000 0.986 284 G HN 0.341 nan 8.290 nan 0.000 0.556 285 K N 0.105 120.518 120.400 0.021 0.000 2.284 285 K HA 0.288 4.608 4.320 -0.001 0.000 0.198 285 K C 1.197 177.883 176.600 0.144 0.000 1.048 285 K CA 0.367 56.683 56.287 0.047 0.000 0.987 285 K CB -0.086 32.370 32.500 -0.072 0.000 0.800 285 K HN 0.458 nan 8.250 nan 0.000 0.486 286 Y N 0.689 121.078 120.300 0.148 0.000 2.188 286 Y HA 0.225 4.775 4.550 -0.000 0.000 0.360 286 Y C 0.853 176.772 175.900 0.031 0.000 1.324 286 Y CA -0.166 57.954 58.100 0.034 0.000 1.726 286 Y CB 0.397 38.857 38.460 0.001 0.000 1.536 286 Y HN -0.212 nan 8.280 nan 0.000 0.628 287 L N 1.627 122.968 121.223 0.196 0.000 2.436 287 L HA 0.352 4.692 4.340 -0.001 0.000 0.268 287 L C -1.572 175.317 176.870 0.032 0.000 0.974 287 L CA -0.993 53.886 54.840 0.066 0.000 0.826 287 L CB 2.059 44.103 42.059 -0.026 0.000 1.291 287 L HN 0.335 nan 8.230 nan 0.000 0.406 288 L N 3.024 124.238 121.223 -0.015 0.000 2.282 288 L HA 0.506 4.846 4.340 -0.001 0.000 0.288 288 L C -1.300 175.562 176.870 -0.014 0.000 1.033 288 L CA 0.047 54.908 54.840 0.036 0.000 0.807 288 L CB 0.945 43.034 42.059 0.051 0.000 1.209 288 L HN 0.253 nan 8.230 nan 0.000 0.423 289 Y N 3.698 124.027 120.300 0.048 0.000 2.331 289 Y HA 0.614 5.163 4.550 -0.001 0.000 0.338 289 Y C 0.027 176.077 175.900 0.250 0.000 0.992 289 Y CA -0.337 57.838 58.100 0.125 0.000 1.121 289 Y CB 1.394 39.800 38.460 -0.090 0.000 1.184 289 Y HN 0.608 nan 8.280 nan 0.000 0.469 290 E N 3.443 123.948 120.200 0.508 0.000 2.291 290 E HA 0.389 4.739 4.350 -0.001 0.000 0.276 290 E C -2.152 174.520 176.600 0.121 0.000 0.896 290 E CA -0.989 55.597 56.400 0.310 0.000 0.774 290 E CB 1.708 31.598 29.700 0.317 0.000 1.227 290 E HN 0.575 nan 8.360 nan 0.000 0.413 291 L N 3.914 125.078 121.223 -0.099 0.000 2.272 291 L HA 0.825 5.165 4.340 -0.001 0.000 0.289 291 L C -0.478 176.153 176.870 -0.397 0.000 1.032 291 L CA 0.211 54.825 54.840 -0.377 0.000 0.810 291 L CB 1.266 43.054 42.059 -0.451 0.000 1.205 291 L HN 0.564 nan 8.230 nan 0.000 0.422 292 G N 4.881 113.201 108.800 -0.800 0.000 2.695 292 G HA2 0.694 4.653 3.960 -0.001 0.000 0.290 292 G HA3 0.694 4.653 3.960 -0.001 0.000 0.290 292 G C -1.990 172.188 174.900 -1.202 0.000 1.410 292 G CA -0.552 43.948 45.100 -1.000 0.000 0.844 292 G HN 0.800 nan 8.290 nan 0.000 0.478 293 I N -0.476 119.606 120.570 -0.812 0.000 2.743 293 I HA 0.555 4.724 4.170 -0.001 0.000 0.292 293 I C -1.195 174.829 176.117 -0.154 0.000 1.343 293 I CA -0.594 60.393 61.300 -0.522 0.000 1.038 293 I CB 2.335 39.987 38.000 -0.582 0.000 1.311 293 I HN 0.684 nan 8.210 nan 0.000 0.426 297 I N 1.226 121.874 120.570 0.131 0.000 2.423 297 I HA -0.228 3.942 4.170 -0.001 0.000 0.254 297 I C 2.599 178.743 176.117 0.045 0.000 1.151 297 I CA 1.442 62.785 61.300 0.071 0.000 1.421 297 I CB -0.700 37.332 38.000 0.053 0.000 1.079 297 I HN 0.524 nan 8.210 nan 0.000 0.431 298 R N 0.588 121.088 120.500 -0.000 0.000 2.200 298 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 298 R C 0.526 176.853 176.300 0.046 0.000 1.127 298 R CA 1.414 57.482 56.100 -0.054 0.000 0.989 298 R CB -0.359 29.756 30.300 -0.309 0.000 0.869 298 R HN 0.267 nan 8.270 nan 0.000 0.459 299 D N 0.552 120.996 120.400 0.073 0.000 2.463 299 D HA 0.125 4.764 4.640 -0.001 0.000 0.224 299 D C 1.189 177.539 176.300 0.084 0.000 1.174 299 D CA -0.147 53.911 54.000 0.095 0.000 0.829 299 D CB 0.347 41.200 40.800 0.088 0.000 0.993 299 D HN 0.251 nan 8.370 nan 0.000 0.497 300 I N 0.404 121.034 120.570 0.101 0.000 2.361 300 I HA -0.299 3.870 4.170 -0.001 0.000 0.251 300 I C 1.978 178.228 176.117 0.221 0.000 1.133 300 I CA 1.305 62.689 61.300 0.140 0.000 1.413 300 I CB 0.357 38.460 38.000 0.172 0.000 1.073 300 I HN -0.038 nan 8.210 nan 0.000 0.424 301 Q N -0.091 119.822 119.800 0.189 0.000 2.124 301 Q HA -0.237 4.103 4.340 -0.001 0.000 0.202 301 Q C 2.134 178.228 176.000 0.157 0.000 0.977 301 Q CA 1.502 57.423 55.803 0.196 0.000 0.850 301 Q CB -0.166 28.642 28.738 0.116 0.000 0.901 301 Q HN 0.460 nan 8.270 nan 0.000 0.429 302 L N 0.441 121.724 121.223 0.100 0.000 2.046 302 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 302 L C 1.789 178.648 176.870 -0.018 0.000 1.077 302 L CA 1.614 56.484 54.840 0.050 0.000 0.747 302 L CB -0.405 41.683 42.059 0.047 0.000 0.896 302 L HN 0.209 nan 8.230 nan 0.000 0.432 303 L N -1.819 119.377 121.223 -0.045 0.000 2.083 303 L HA -0.249 4.091 4.340 -0.001 0.000 0.209 303 L C 2.490 179.216 176.870 -0.240 0.000 1.083 303 L CA 1.466 56.199 54.840 -0.178 0.000 0.752 303 L CB -0.829 41.154 42.059 -0.128 0.000 0.899 303 L HN 0.274 nan 8.230 nan 0.000 0.433 304 Y N 0.454 120.743 120.300 -0.019 0.000 2.293 304 Y HA -0.211 4.340 4.550 0.002 0.000 0.291 304 Y C 2.636 178.513 175.900 -0.038 0.000 1.137 304 Y CA 1.249 59.348 58.100 -0.002 0.000 1.202 304 Y CB -0.094 38.379 38.460 0.023 0.000 0.990 304 Y HN 0.080 nan 8.280 nan 0.000 0.537 305 K N -0.400 120.045 120.400 0.075 0.000 2.025 305 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 305 K C 1.785 178.358 176.600 -0.045 0.000 1.049 305 K CA 1.198 57.500 56.287 0.025 0.000 0.933 305 K CB -0.172 32.340 32.500 0.019 0.000 0.714 305 K HN 0.152 nan 8.250 nan 0.000 0.438 306 I N 2.133 122.615 120.570 -0.147 0.000 2.118 306 I HA -0.325 3.845 4.170 -0.001 0.000 0.241 306 I C 2.354 178.278 176.117 -0.321 0.000 1.070 306 I CA 1.601 62.741 61.300 -0.266 0.000 1.327 306 I CB -1.145 36.534 38.000 -0.536 0.000 1.034 306 I HN 0.230 nan 8.210 nan 0.000 0.405 307 K N 0.931 121.092 120.400 -0.399 0.000 2.044 307 K HA -0.218 4.102 4.320 -0.001 0.000 0.210 307 K C 1.842 178.467 176.600 0.041 0.000 1.049 307 K CA 1.788 58.024 56.287 -0.086 0.000 0.927 307 K CB -0.090 32.459 32.500 0.082 0.000 0.713 307 K HN 0.367 nan 8.250 nan 0.000 0.443 308 N N 0.541 119.267 118.700 0.043 0.000 2.331 308 N HA -0.084 4.656 4.740 -0.001 0.000 0.180 308 N C 1.915 177.452 175.510 0.045 0.000 1.019 308 N CA 1.105 54.190 53.050 0.059 0.000 0.881 308 N CB 0.002 38.528 38.487 0.065 0.000 0.972 308 N HN 0.297 nan 8.380 nan 0.000 0.435 309 I N 0.870 121.460 120.570 0.034 0.000 2.333 309 I HA -0.149 4.021 4.170 -0.001 0.000 0.246 309 I C 1.975 178.170 176.117 0.129 0.000 1.106 309 I CA 0.745 62.082 61.300 0.063 0.000 1.411 309 I CB -0.018 38.018 38.000 0.060 0.000 1.082 309 I HN 0.018 nan 8.210 nan 0.000 0.420 310 L N 0.179 121.464 121.223 0.103 0.000 2.341 310 L HA 0.102 4.441 4.340 -0.001 0.000 0.214 310 L C 1.725 178.633 176.870 0.064 0.000 1.115 310 L CA 0.813 55.718 54.840 0.109 0.000 0.820 310 L CB -0.528 41.593 42.059 0.103 0.000 0.944 310 L HN 0.501 nan 8.230 nan 0.000 0.452 311 G N 1.215 110.049 108.800 0.057 0.000 2.148 311 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.254 311 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.254 311 G C 0.246 175.122 174.900 -0.040 0.000 0.981 311 G CA 0.728 45.840 45.100 0.021 0.000 0.670 311 G HN 0.488 nan 8.290 nan 0.000 0.528 312 I N -4.630 115.935 120.570 -0.009 0.000 3.352 312 I HA 0.885 5.055 4.170 -0.001 0.000 0.316 312 I C 0.633 176.833 176.117 0.137 0.000 1.214 312 I CA -0.834 60.409 61.300 -0.096 0.000 0.934 312 I CB 1.805 39.605 38.000 -0.334 0.000 1.310 312 I HN 1.743 nan 8.210 nan 0.000 0.475 313 G N 1.622 110.460 108.800 0.064 0.000 2.712 313 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.683 313 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.683 313 G C -1.391 173.494 174.900 -0.024 0.000 1.320 313 G CA -0.710 44.349 45.100 -0.069 0.000 0.847 313 G HN 0.916 nan 8.290 nan 0.000 0.553 314 K N -1.018 119.243 120.400 -0.232 0.000 2.464 314 K HA 0.655 4.975 4.320 -0.001 0.000 0.253 314 K C -0.635 175.916 176.600 -0.081 0.000 0.933 314 K CA -0.878 55.364 56.287 -0.075 0.000 0.801 314 K CB 2.965 35.432 32.500 -0.056 0.000 1.271 314 K HN 0.504 nan 8.250 nan 0.000 0.430 315 V N 2.125 122.022 119.914 -0.029 0.000 2.483 315 V HA 0.540 4.660 4.120 -0.001 0.000 0.295 315 V C -0.187 175.894 176.094 -0.020 0.000 1.035 315 V CA -0.436 61.810 62.300 -0.091 0.000 0.896 315 V CB 1.550 33.063 31.823 -0.515 0.000 0.986 315 V HN 1.020 nan 8.190 nan 0.000 0.447 316 T N 2.188 116.747 114.554 0.008 0.000 2.864 316 T HA 0.752 5.102 4.350 -0.001 0.000 0.299 316 T C -0.884 173.849 174.700 0.056 0.000 1.166 316 T CA -0.682 61.444 62.100 0.044 0.000 1.007 316 T CB 1.824 70.714 68.868 0.037 0.000 1.219 316 T HN 0.299 nan 8.240 nan 0.000 0.506 317 I N 1.287 121.895 120.570 0.064 0.000 2.404 317 I HA 0.435 4.604 4.170 -0.001 0.000 0.293 317 I C -0.067 176.082 176.117 0.053 0.000 0.992 317 I CA -0.930 60.408 61.300 0.063 0.000 1.149 317 I CB 1.827 39.869 38.000 0.070 0.000 1.315 317 I HN 0.490 nan 8.210 nan 0.000 0.446 318 K N 6.130 126.561 120.400 0.051 0.000 2.182 318 K HA 0.502 4.821 4.320 -0.001 0.000 0.262 318 K C -0.935 175.688 176.600 0.038 0.000 0.957 318 K CA -0.890 55.423 56.287 0.044 0.000 0.842 318 K CB 1.949 34.477 32.500 0.047 0.000 1.099 318 K HN 0.397 nan 8.250 nan 0.000 0.438 319 K N 3.398 123.817 120.400 0.032 0.000 2.293 319 K HA 0.326 4.645 4.320 -0.001 0.000 0.267 319 K C -0.675 175.937 176.600 0.021 0.000 1.010 319 K CA -0.418 55.886 56.287 0.027 0.000 0.875 319 K CB 0.934 33.449 32.500 0.025 0.000 1.106 319 K HN 0.317 nan 8.250 nan 0.000 0.450 320 L N 4.519 125.755 121.223 0.021 0.000 2.261 320 L HA 0.290 4.629 4.340 -0.001 0.000 0.289 320 L C 0.431 177.308 176.870 0.012 0.000 1.059 320 L CA -0.495 54.353 54.840 0.015 0.000 0.816 320 L CB 0.426 42.494 42.059 0.015 0.000 1.191 320 L HN 0.430 nan 8.230 nan 0.000 0.431 324 D N 1.829 122.228 120.400 -0.002 0.000 2.371 324 D HA 0.073 4.712 4.640 -0.001 0.000 0.221 324 D C 1.318 177.618 176.300 0.000 0.000 0.986 324 D CA 1.413 55.413 54.000 -0.001 0.000 0.899 324 D CB 0.361 41.161 40.800 -0.001 0.000 0.902 324 D HN 0.620 nan 8.370 nan 0.000 0.530 325 G N -0.282 108.519 108.800 0.001 0.000 2.179 325 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.220 325 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.220 325 G C 0.417 175.319 174.900 0.004 0.000 0.990 325 G CA 0.315 45.416 45.100 0.002 0.000 0.646 325 G HN 0.782 nan 8.290 nan 0.000 0.517 326 T N -0.553 114.003 114.554 0.004 0.000 2.922 326 T HA 0.735 5.084 4.350 -0.001 0.000 0.285 326 T C 0.257 174.962 174.700 0.008 0.000 1.005 326 T CA -0.737 61.366 62.100 0.006 0.000 1.061 326 T CB 2.241 71.112 68.868 0.005 0.000 1.007 326 T HN 0.438 nan 8.240 nan 0.000 0.502 327 I N 2.180 122.756 120.570 0.010 0.000 2.312 327 I HA 0.368 4.538 4.170 -0.001 0.000 0.290 327 I C 0.363 176.490 176.117 0.017 0.000 1.008 327 I CA -0.850 60.458 61.300 0.014 0.000 1.226 327 I CB 1.419 39.427 38.000 0.015 0.000 1.371 327 I HN 0.672 nan 8.210 nan 0.000 0.468 328 K N 6.652 127.064 120.400 0.021 0.000 2.110 328 K HA 0.489 4.809 4.320 -0.001 0.000 0.263 328 K C -0.545 176.078 176.600 0.037 0.000 0.975 328 K CA -0.407 55.898 56.287 0.030 0.000 0.895 328 K CB 1.586 34.106 32.500 0.034 0.000 1.060 328 K HN 0.565 nan 8.250 nan 0.000 0.448 332 K N 0.628 121.061 120.400 0.056 0.000 2.508 332 K HA 0.825 5.144 4.320 -0.001 0.000 0.260 332 K C -2.074 174.574 176.600 0.079 0.000 0.949 332 K CA -0.404 55.928 56.287 0.075 0.000 0.834 332 K CB 2.251 34.820 32.500 0.116 0.000 1.365 332 K HN 0.925 nan 8.250 nan 0.000 0.437 333 F N 3.839 123.746 119.950 -0.073 0.000 2.540 333 F HA 0.545 5.072 4.527 -0.000 0.000 0.317 333 F C -1.432 174.346 175.800 -0.038 0.000 1.104 333 F CA -0.379 57.580 58.000 -0.069 0.000 0.913 333 F CB 1.455 40.407 39.000 -0.079 0.000 1.170 333 F HN 0.750 nan 8.300 nan 0.000 0.450 334 N N 3.332 121.445 118.700 -0.979 0.000 2.591 334 N HA 0.611 5.350 4.740 -0.001 0.000 0.263 334 N C -2.426 172.677 175.510 -0.678 0.000 1.308 334 N CA -0.795 51.864 53.050 -0.652 0.000 0.837 334 N CB 2.070 40.427 38.487 -0.217 0.000 1.548 334 N HN 0.333 nan 8.380 nan 0.000 0.493 335 V N 1.194 120.896 119.914 -0.354 0.000 2.483 335 V HA 0.519 4.639 4.120 -0.001 0.000 0.297 335 V C 0.570 176.650 176.094 -0.025 0.000 1.027 335 V CA -0.541 61.659 62.300 -0.167 0.000 0.855 335 V CB 1.436 33.206 31.823 -0.088 0.000 0.995 335 V HN 0.790 nan 8.190 nan 0.000 0.424 336 R N 1.779 122.286 120.500 0.011 0.000 2.394 336 R HA 0.198 4.538 4.340 -0.001 0.000 0.220 336 R C 0.839 177.154 176.300 0.025 0.000 0.887 336 R CA -0.310 55.822 56.100 0.052 0.000 1.034 336 R CB 0.384 30.705 30.300 0.035 0.000 1.179 336 R HN 0.652 nan 8.270 nan 0.000 0.561 337 N N 2.564 121.261 118.700 -0.005 0.000 2.438 337 N HA -0.046 4.694 4.740 -0.001 0.000 0.267 337 N C 0.342 175.795 175.510 -0.096 0.000 1.222 337 N CA 0.515 53.498 53.050 -0.112 0.000 0.930 337 N CB 0.929 39.224 38.487 -0.320 0.000 1.083 337 N HN 0.098 nan 8.380 nan 0.000 0.476 338 K N 2.965 123.283 120.400 -0.137 0.000 2.074 338 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 338 K C 1.252 177.768 176.600 -0.141 0.000 1.048 338 K CA 1.327 57.506 56.287 -0.180 0.000 0.926 338 K CB 0.101 32.456 32.500 -0.242 0.000 0.713 338 K HN 0.542 nan 8.250 nan 0.000 0.444 339 N N 0.391 119.003 118.700 -0.147 0.000 2.142 339 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 339 N C 1.682 177.205 175.510 0.021 0.000 1.023 339 N CA 1.179 54.173 53.050 -0.092 0.000 0.852 339 N CB -0.318 38.097 38.487 -0.119 0.000 0.998 339 N HN 0.444 nan 8.380 nan 0.000 0.424 340 H N 0.521 119.574 119.070 -0.028 0.000 2.353 340 H HA 0.034 4.589 4.556 -0.000 0.000 0.300 340 H C 2.071 177.396 175.328 -0.005 0.000 1.090 340 H CA 0.622 56.663 56.048 -0.010 0.000 1.327 340 H CB 0.147 29.907 29.762 -0.003 0.000 1.383 340 H HN 0.081 nan 8.280 nan 0.000 0.508 341 L N 0.600 121.897 121.223 0.123 0.000 2.056 341 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 341 L C 2.326 179.241 176.870 0.075 0.000 1.078 341 L CA 1.290 56.192 54.840 0.102 0.000 0.749 341 L CB -0.210 41.926 42.059 0.130 0.000 0.901 341 L HN 0.222 nan 8.230 nan 0.000 0.433 342 K N -0.197 120.213 120.400 0.017 0.000 2.057 342 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 342 K C 1.750 178.361 176.600 0.018 0.000 1.050 342 K CA 1.209 57.493 56.287 -0.005 0.000 0.935 342 K CB -0.094 32.372 32.500 -0.056 0.000 0.715 342 K HN 0.295 nan 8.250 nan 0.000 0.439 343 N N 0.129 118.846 118.700 0.030 0.000 2.415 343 N HA -0.006 4.734 4.740 -0.001 0.000 0.176 343 N C 1.369 176.889 175.510 0.017 0.000 1.042 343 N CA 0.821 53.888 53.050 0.028 0.000 0.902 343 N CB 0.350 38.863 38.487 0.043 0.000 0.986 343 N HN 0.122 nan 8.380 nan 0.000 0.447 344 I N 0.160 120.741 120.570 0.018 0.000 3.518 344 I HA 0.092 4.261 4.170 -0.001 0.000 0.260 344 I C 1.912 178.003 176.117 -0.044 0.000 1.148 344 I CA 0.118 61.399 61.300 -0.032 0.000 1.440 344 I CB -0.793 37.184 38.000 -0.038 0.000 1.485 344 I HN -0.166 nan 8.210 nan 0.000 0.456 345 I N 1.772 122.348 120.570 0.011 0.000 2.226 345 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 345 I C 2.702 178.905 176.117 0.144 0.000 1.100 345 I CA 1.479 62.812 61.300 0.054 0.000 1.374 345 I CB -0.863 37.145 38.000 0.014 0.000 1.057 345 I HN 0.122 nan 8.210 nan 0.000 0.413 346 I N 1.190 121.849 120.570 0.149 0.000 2.179 346 I HA -0.171 3.998 4.170 -0.001 0.000 0.242 346 I C 0.022 176.242 176.117 0.173 0.000 1.088 346 I CA 1.812 63.256 61.300 0.240 0.000 1.357 346 I CB -2.703 35.397 38.000 0.167 0.000 1.051 346 I HN 0.127 nan 8.210 nan 0.000 0.409 347 P HA -0.104 nan 4.420 nan 0.000 0.217 347 P C 2.193 179.448 177.300 -0.074 0.000 1.150 347 P CA 1.374 64.470 63.100 -0.007 0.000 0.832 347 P CB 0.078 31.756 31.700 -0.036 0.000 0.787 348 I N -2.271 118.230 120.570 -0.114 0.000 2.179 348 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 348 I C 1.983 177.971 176.117 -0.216 0.000 1.088 348 I CA 1.618 62.790 61.300 -0.212 0.000 1.357 348 I CB -0.583 37.223 38.000 -0.324 0.000 1.051 348 I HN -0.126 nan 8.210 nan 0.000 0.409 349 F N 0.907 120.691 119.950 -0.277 0.000 2.407 349 F HA -0.123 4.403 4.527 -0.001 0.000 0.299 349 F C 2.247 177.847 175.800 -0.333 0.000 1.097 349 F CA 0.827 58.547 58.000 -0.467 0.000 1.422 349 F CB -0.378 37.960 39.000 -1.102 0.000 1.067 349 F HN 0.117 nan 8.300 nan 0.000 0.539 350 N N 0.313 119.021 118.700 0.012 0.000 2.135 350 N HA -0.137 4.603 4.740 -0.001 0.000 0.186 350 N C 1.860 177.303 175.510 -0.112 0.000 1.027 350 N CA 0.970 54.058 53.050 0.064 0.000 0.849 350 N CB -0.330 38.207 38.487 0.083 0.000 1.002 350 N HN 0.063 nan 8.380 nan 0.000 0.425 351 K N 0.203 120.447 120.400 -0.260 0.000 2.057 351 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 351 K C -0.143 175.956 176.600 -0.835 0.000 1.050 351 K CA 1.257 57.212 56.287 -0.553 0.000 0.935 351 K CB -0.163 31.911 32.500 -0.711 0.000 0.715 351 K HN 0.267 nan 8.250 nan 0.000 0.439 352 Y N 0.692 120.735 120.300 -0.428 0.000 2.747 352 Y HA 0.357 4.907 4.550 -0.000 0.000 0.362 352 Y C -2.214 173.366 175.900 -0.533 0.000 1.026 352 Y CA -2.983 54.645 58.100 -0.788 0.000 1.135 352 Y CB 0.895 38.911 38.460 -0.740 0.000 1.175 352 Y HN 0.050 nan 8.280 nan 0.000 0.643 356 T N -3.237 111.311 114.554 -0.010 0.000 2.902 356 T HA 0.289 4.639 4.350 -0.001 0.000 0.287 356 T C 0.961 175.754 174.700 0.155 0.000 1.048 356 T CA -0.312 61.840 62.100 0.086 0.000 0.941 356 T CB 0.751 69.705 68.868 0.143 0.000 1.432 356 T HN -0.041 nan 8.240 nan 0.000 0.586 357 N N 0.051 118.888 118.700 0.227 0.000 2.364 357 N HA -0.101 4.639 4.740 -0.001 0.000 0.183 357 N C 1.632 177.346 175.510 0.340 0.000 1.022 357 N CA 0.767 54.027 53.050 0.349 0.000 0.883 357 N CB -0.347 38.348 38.487 0.347 0.000 0.965 357 N HN 0.607 nan 8.380 nan 0.000 0.438 358 K N 0.375 120.937 120.400 0.270 0.000 2.281 358 K HA -0.207 4.113 4.320 -0.001 0.000 0.203 358 K C 1.813 178.562 176.600 0.249 0.000 1.046 358 K CA 0.987 57.437 56.287 0.271 0.000 0.938 358 K CB -0.102 32.562 32.500 0.273 0.000 0.737 358 K HN 0.204 nan 8.250 nan 0.000 0.458 359 H N -0.709 118.391 119.070 0.050 0.000 2.457 359 H HA -0.160 4.396 4.556 -0.001 0.000 0.297 359 H C 1.146 176.451 175.328 -0.039 0.000 1.092 359 H CA 1.953 57.955 56.048 -0.077 0.000 1.309 359 H CB -0.186 29.310 29.762 -0.443 0.000 1.382 359 H HN 0.342 nan 8.280 nan 0.000 0.535 360 Y N 0.045 120.354 120.300 0.014 0.000 2.274 360 Y HA -0.177 4.372 4.550 -0.001 0.000 0.290 360 Y C 2.157 178.086 175.900 0.048 0.000 1.145 360 Y CA 0.910 59.041 58.100 0.053 0.000 1.203 360 Y CB 0.093 38.698 38.460 0.242 0.000 0.984 360 Y HN 0.295 nan 8.280 nan 0.000 0.533 361 D N -0.921 119.625 120.400 0.243 0.000 2.144 361 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 361 D C 1.767 178.100 176.300 0.054 0.000 0.984 361 D CA 1.234 55.283 54.000 0.082 0.000 0.834 361 D CB -0.632 40.261 40.800 0.154 0.000 0.955 361 D HN 0.338 nan 8.370 nan 0.000 0.465 362 Y N 1.447 121.695 120.300 -0.086 0.000 2.114 362 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 362 Y C 2.099 177.956 175.900 -0.071 0.000 1.143 362 Y CA 1.307 59.318 58.100 -0.147 0.000 1.135 362 Y CB -0.653 37.699 38.460 -0.180 0.000 0.980 362 Y HN -0.083 nan 8.280 nan 0.000 0.499 363 L N -1.087 119.884 121.223 -0.421 0.000 2.013 363 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 363 L C 2.416 179.150 176.870 -0.226 0.000 1.073 363 L CA 2.069 56.673 54.840 -0.393 0.000 0.753 363 L CB -1.136 40.801 42.059 -0.203 0.000 0.890 363 L HN 0.317 nan 8.230 nan 0.000 0.432 364 Y N 0.203 120.354 120.300 -0.248 0.000 2.081 364 Y HA -0.379 4.170 4.550 -0.001 0.000 0.280 364 Y C 2.514 178.292 175.900 -0.204 0.000 1.163 364 Y CA 1.795 59.727 58.100 -0.281 0.000 1.135 364 Y CB -0.657 37.410 38.460 -0.655 0.000 0.970 364 Y HN 0.075 nan 8.280 nan 0.000 0.498 365 F N 1.281 121.082 119.950 -0.249 0.000 2.091 365 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 365 F C 2.587 178.244 175.800 -0.239 0.000 1.103 365 F CA 2.597 60.478 58.000 -0.198 0.000 1.228 365 F CB -0.494 38.446 39.000 -0.100 0.000 0.984 365 F HN 0.079 nan 8.300 nan 0.000 0.477 366 K N -0.045 120.235 120.400 -0.199 0.000 2.057 366 K HA -0.225 4.095 4.320 -0.001 0.000 0.206 366 K C 1.929 178.356 176.600 -0.289 0.000 1.050 366 K CA 1.830 57.937 56.287 -0.300 0.000 0.935 366 K CB -0.508 31.647 32.500 -0.576 0.000 0.715 366 K HN 0.345 nan 8.250 nan 0.000 0.439 367 D N 0.727 120.952 120.400 -0.292 0.000 2.097 367 D HA -0.161 4.478 4.640 -0.001 0.000 0.195 367 D C 1.645 177.791 176.300 -0.257 0.000 0.989 367 D CA 1.328 55.187 54.000 -0.236 0.000 0.827 367 D CB -0.098 40.582 40.800 -0.200 0.000 0.966 367 D HN 0.209 nan 8.370 nan 0.000 0.456 368 N N -0.078 118.413 118.700 -0.348 0.000 2.142 368 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 368 N C 1.934 177.308 175.510 -0.227 0.000 1.023 368 N CA 0.608 53.487 53.050 -0.285 0.000 0.852 368 N CB -0.368 37.889 38.487 -0.383 0.000 0.998 368 N HN 0.249 nan 8.380 nan 0.000 0.424 369 L N 1.614 122.637 121.223 -0.333 0.000 2.046 369 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 369 L C 2.089 178.734 176.870 -0.376 0.000 1.077 369 L CA 1.313 55.804 54.840 -0.582 0.000 0.747 369 L CB -0.503 41.117 42.059 -0.732 0.000 0.896 369 L HN 0.094 nan 8.230 nan 0.000 0.432 370 L N -0.837 120.227 121.223 -0.266 0.000 2.093 370 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 370 L C 2.285 179.063 176.870 -0.154 0.000 1.085 370 L CA 1.156 55.885 54.840 -0.185 0.000 0.755 370 L CB -0.521 41.454 42.059 -0.141 0.000 0.904 370 L HN 0.203 nan 8.230 nan 0.000 0.435 371 K N -0.406 119.902 120.400 -0.152 0.000 2.525 371 K HA -0.116 4.203 4.320 -0.001 0.000 0.192 371 K C 0.178 176.712 176.600 -0.111 0.000 1.029 371 K CA 0.245 56.464 56.287 -0.113 0.000 1.029 371 K CB 0.000 32.439 32.500 -0.103 0.000 0.814 371 K HN 0.164 nan 8.250 nan 0.000 0.503 372 D N 0.867 121.173 120.400 -0.156 0.000 2.981 372 D HA -0.181 4.458 4.640 -0.001 0.000 0.223 372 D C -0.586 175.651 176.300 -0.105 0.000 1.151 372 D CA 0.387 54.294 54.000 -0.155 0.000 0.827 372 D CB -0.492 40.242 40.800 -0.109 0.000 1.101 372 D HN 0.082 nan 8.370 nan 0.000 0.426 373 I N 1.089 121.612 120.570 -0.078 0.000 2.668 373 I HA -0.082 4.088 4.170 -0.001 0.000 0.285 373 I C 1.774 177.900 176.117 0.015 0.000 1.168 373 I CA 1.019 62.310 61.300 -0.016 0.000 1.424 373 I CB 0.732 38.719 38.000 -0.021 0.000 1.377 373 I HN 0.052 nan 8.210 nan 0.000 0.560 374 K N 4.849 125.211 120.400 -0.065 0.000 2.425 374 K HA 0.144 4.463 4.320 -0.001 0.000 0.201 374 K C -0.678 175.664 176.600 -0.430 0.000 1.128 374 K CA 0.193 56.337 56.287 -0.238 0.000 1.000 374 K CB 0.630 32.869 32.500 -0.434 0.000 0.961 374 K HN 0.350 nan 8.250 nan 0.000 0.555 375 Y N -0.643 119.707 120.300 0.083 0.000 2.393 375 Y HA 0.113 4.663 4.550 -0.001 0.000 0.341 375 Y C 0.712 176.654 175.900 0.070 0.000 0.988 375 Y CA -1.405 56.737 58.100 0.070 0.000 1.078 375 Y CB 0.794 39.265 38.460 0.018 0.000 1.203 375 Y HN -0.042 nan 8.280 nan 0.000 0.453 376 Y N 2.106 122.495 120.300 0.149 0.000 2.298 376 Y HA -0.313 4.237 4.550 -0.001 0.000 0.287 376 Y C 1.902 177.861 175.900 0.097 0.000 1.164 376 Y CA 2.143 60.298 58.100 0.091 0.000 1.229 376 Y CB -0.067 38.437 38.460 0.073 0.000 0.977 376 Y HN 0.768 nan 8.280 nan 0.000 0.538 377 N N -0.083 118.704 118.700 0.144 0.000 2.396 377 N HA -0.129 4.611 4.740 -0.001 0.000 0.180 377 N C 0.747 176.253 175.510 -0.007 0.000 1.028 377 N CA 1.500 54.581 53.050 0.052 0.000 0.893 377 N CB -0.171 38.358 38.487 0.070 0.000 0.967 377 N HN 0.322 nan 8.380 nan 0.000 0.440 378 D N -0.357 120.058 120.400 0.026 0.000 2.339 378 D HA 0.023 4.662 4.640 -0.001 0.000 0.217 378 D C -0.370 175.906 176.300 -0.040 0.000 1.050 378 D CA -0.051 53.956 54.000 0.013 0.000 0.856 378 D CB 0.290 41.130 40.800 0.068 0.000 0.922 378 D HN 0.187 nan 8.370 nan 0.000 0.518 379 L N 2.146 123.301 121.223 -0.115 0.000 2.278 379 L HA 0.114 4.453 4.340 -0.001 0.000 0.287 379 L C 0.479 177.313 176.870 -0.059 0.000 1.072 379 L CA -0.442 54.322 54.840 -0.127 0.000 0.819 379 L CB 0.860 42.775 42.059 -0.240 0.000 1.176 379 L HN -0.151 nan 8.230 nan 0.000 0.435 380 S N 3.766 119.495 115.700 0.048 0.000 2.579 380 S HA 0.115 4.585 4.470 -0.001 0.000 0.275 380 S C -0.079 174.655 174.600 0.223 0.000 1.345 380 S CA -0.470 57.809 58.200 0.133 0.000 1.031 380 S CB 0.146 63.439 63.200 0.156 0.000 0.892 380 S HN 0.506 nan 8.310 nan 0.000 0.529 381 Y N 2.206 122.548 120.300 0.070 0.000 2.578 381 Y HA 0.315 4.864 4.550 -0.001 0.000 0.339 381 Y C -0.510 175.432 175.900 0.069 0.000 1.231 381 Y CA -0.003 58.125 58.100 0.046 0.000 1.461 381 Y CB 0.326 38.789 38.460 0.005 0.000 1.323 381 Y HN 0.757 nan 8.280 nan 0.000 0.590 382 Y N 6.703 126.367 120.300 -1.061 0.000 2.399 382 Y HA 0.522 5.071 4.550 -0.001 0.000 0.327 382 Y C -2.394 172.923 175.900 -0.971 0.000 1.111 382 Y CA -1.291 56.204 58.100 -1.007 0.000 1.047 382 Y CB 1.166 38.864 38.460 -1.268 0.000 1.259 382 Y HN 0.751 nan 8.280 nan 0.000 0.434 383 L N 6.918 127.188 121.223 -1.588 0.000 2.441 383 L HA 0.541 4.881 4.340 -0.001 0.000 0.270 383 L C -0.619 175.579 176.870 -1.121 0.000 0.973 383 L CA -0.668 53.524 54.840 -1.080 0.000 0.842 383 L CB 1.468 43.217 42.059 -0.518 0.000 1.239 383 L HN 0.767 nan 8.230 nan 0.000 0.406 384 R N 5.651 125.623 120.500 -0.879 0.000 2.485 384 R HA 0.083 4.422 4.340 -0.001 0.000 0.304 384 R C -1.991 174.141 176.300 -0.280 0.000 0.934 384 R CA -0.781 55.087 56.100 -0.386 0.000 1.102 384 R CB 0.180 30.487 30.300 0.012 0.000 0.906 384 R HN 0.463 nan 8.270 nan 0.000 0.407 385 P HA -0.139 nan 4.420 nan 0.000 0.267 385 P C 0.283 177.538 177.300 -0.075 0.000 1.195 385 P CA 0.064 62.984 63.100 -0.301 0.000 0.773 385 P CB 0.457 31.763 31.700 -0.658 0.000 0.837 386 I N 1.190 121.733 120.570 -0.045 0.000 3.081 386 I HA 0.070 4.239 4.170 -0.001 0.000 0.274 386 I C 0.952 177.103 176.117 0.057 0.000 1.178 386 I CA 0.684 61.992 61.300 0.012 0.000 1.460 386 I CB -0.252 37.745 38.000 -0.006 0.000 1.137 386 I HN 0.153 nan 8.210 nan 0.000 0.443 387 K N 3.358 123.794 120.400 0.060 0.000 2.270 387 K HA 0.217 4.536 4.320 -0.001 0.000 0.276 387 K C -2.340 174.364 176.600 0.174 0.000 1.023 387 K CA -1.675 54.664 56.287 0.087 0.000 0.955 387 K CB 0.524 33.061 32.500 0.062 0.000 0.975 387 K HN -0.041 nan 8.250 nan 0.000 0.471 388 P HA -0.069 nan 4.420 nan 0.000 0.268 388 P C -0.081 177.347 177.300 0.214 0.000 1.205 388 P CA 0.009 63.215 63.100 0.178 0.000 0.771 388 P CB 0.458 32.213 31.700 0.091 0.000 0.858 389 F N 2.980 122.996 119.950 0.111 0.000 2.163 389 F HA 0.001 4.528 4.527 -0.001 0.000 0.297 389 F C 0.820 176.607 175.800 -0.021 0.000 1.094 389 F CA 1.054 59.077 58.000 0.038 0.000 1.290 389 F CB 0.242 39.160 39.000 -0.137 0.000 1.017 389 F HN 0.215 nan 8.300 nan 0.000 0.483 390 N N -0.124 118.647 118.700 0.118 0.000 2.404 390 N HA 0.261 5.000 4.740 -0.001 0.000 0.297 390 N C -0.490 174.981 175.510 -0.065 0.000 1.163 390 N CA 0.126 53.165 53.050 -0.018 0.000 0.864 390 N CB 1.502 39.979 38.487 -0.015 0.000 1.247 390 N HN 0.029 nan 8.380 nan 0.000 0.510 391 T N -3.227 111.266 114.554 -0.102 0.000 2.936 391 T HA 0.279 4.629 4.350 -0.001 0.000 0.282 391 T C 1.227 175.849 174.700 -0.130 0.000 1.003 391 T CA -0.496 61.548 62.100 -0.094 0.000 1.005 391 T CB 0.921 69.737 68.868 -0.087 0.000 1.097 391 T HN 0.304 nan 8.240 nan 0.000 0.532 392 T N 1.023 115.508 114.554 -0.114 0.000 2.737 392 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 392 T C 1.657 176.249 174.700 -0.180 0.000 1.040 392 T CA 1.910 63.923 62.100 -0.145 0.000 1.142 392 T CB -0.421 68.397 68.868 -0.084 0.000 0.861 392 T HN 0.719 nan 8.240 nan 0.000 0.456 393 E N 1.071 121.190 120.200 -0.134 0.000 2.106 393 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 393 E C 2.130 178.631 176.600 -0.166 0.000 0.984 393 E CA 0.796 57.118 56.400 -0.130 0.000 0.806 393 E CB -0.274 29.374 29.700 -0.087 0.000 0.750 393 E HN 0.453 nan 8.360 nan 0.000 0.458 394 D N 0.226 120.524 120.400 -0.169 0.000 2.117 394 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 394 D C 1.852 177.988 176.300 -0.274 0.000 0.987 394 D CA 0.721 54.614 54.000 -0.177 0.000 0.829 394 D CB -0.013 40.700 40.800 -0.145 0.000 0.961 394 D HN 0.131 nan 8.370 nan 0.000 0.460 395 I N 1.214 121.563 120.570 -0.367 0.000 2.113 395 I HA -0.223 3.946 4.170 -0.001 0.000 0.238 395 I C 2.629 178.301 176.117 -0.743 0.000 1.070 395 I CA 0.860 61.785 61.300 -0.624 0.000 1.332 395 I CB -1.223 36.344 38.000 -0.722 0.000 1.044 395 I HN 0.040 nan 8.210 nan 0.000 0.402 396 L N 0.608 121.488 121.223 -0.572 0.000 2.261 396 L HA -0.199 4.141 4.340 -0.001 0.000 0.216 396 L C 1.933 178.640 176.870 -0.271 0.000 1.114 396 L CA 0.902 55.489 54.840 -0.422 0.000 0.777 396 L CB -0.689 41.242 42.059 -0.212 0.000 0.910 396 L HN 0.342 nan 8.230 nan 0.000 0.440 397 N N 0.126 118.675 118.700 -0.252 0.000 2.422 397 N HA -0.000 4.739 4.740 -0.001 0.000 0.181 397 N C 0.235 175.642 175.510 -0.172 0.000 1.080 397 N CA 0.440 53.394 53.050 -0.161 0.000 0.893 397 N CB 0.243 38.657 38.487 -0.121 0.000 0.973 397 N HN 0.343 nan 8.380 nan 0.000 0.456 398 K N 1.320 121.542 120.400 -0.298 0.000 2.339 398 K HA 0.063 4.383 4.320 -0.001 0.000 0.286 398 K C 0.828 177.270 176.600 -0.263 0.000 1.050 398 K CA -0.142 55.931 56.287 -0.356 0.000 0.956 398 K CB 0.449 32.513 32.500 -0.727 0.000 0.990 398 K HN 0.308 nan 8.250 nan 0.000 0.475 399 N N 2.002 120.657 118.700 -0.075 0.000 2.515 399 N HA -0.129 4.610 4.740 -0.001 0.000 0.191 399 N C 0.312 175.905 175.510 0.138 0.000 1.182 399 N CA 0.138 53.217 53.050 0.049 0.000 0.879 399 N CB 0.052 38.607 38.487 0.114 0.000 0.984 399 N HN 0.678 nan 8.380 nan 0.000 0.453 400 Y N -4.171 116.203 120.300 0.123 0.000 2.641 400 Y HA 0.395 4.944 4.550 -0.001 0.000 0.248 400 Y C 1.079 177.061 175.900 0.135 0.000 1.170 400 Y CA -1.422 56.752 58.100 0.124 0.000 1.201 400 Y CB -0.544 38.031 38.460 0.192 0.000 1.232 400 Y HN -0.079 nan 8.280 nan 0.000 0.537 401 F N 2.601 122.313 119.950 -0.396 0.000 2.126 401 F HA -0.161 4.366 4.527 0.000 0.000 0.299 401 F C 2.493 178.240 175.800 -0.090 0.000 1.096 401 F CA 1.840 59.619 58.000 -0.368 0.000 1.255 401 F CB -0.637 38.025 39.000 -0.564 0.000 0.997 401 F HN 0.239 nan 8.300 nan 0.000 0.479 402 S N -1.241 114.355 115.700 -0.173 0.000 2.423 402 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 402 S C 2.098 176.741 174.600 0.071 0.000 1.014 402 S CA 1.336 59.519 58.200 -0.028 0.000 0.965 402 S CB -0.814 62.559 63.200 0.288 0.000 0.785 402 S HN 0.355 nan 8.310 nan 0.000 0.495 403 S N 0.295 116.048 115.700 0.088 0.000 2.406 403 S HA 0.056 4.526 4.470 -0.001 0.000 0.224 403 S C 1.158 175.833 174.600 0.126 0.000 1.030 403 S CA 0.623 58.871 58.200 0.080 0.000 0.958 403 S CB -0.519 62.702 63.200 0.036 0.000 0.811 403 S HN 0.820 nan 8.310 nan 0.000 0.489 404 W N 2.277 123.572 121.300 -0.007 0.000 2.358 404 W HA -0.076 4.585 4.660 0.001 0.000 0.303 404 W C 1.734 178.206 176.519 -0.078 0.000 1.208 404 W CA 0.714 58.062 57.345 0.004 0.000 1.274 404 W CB -0.428 29.100 29.460 0.114 0.000 1.138 404 W HN 0.215 nan 8.180 nan 0.000 0.515 405 L N 0.972 122.204 121.223 0.014 0.000 2.079 405 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 405 L C 2.167 178.746 176.870 -0.486 0.000 1.081 405 L CA 1.774 56.398 54.840 -0.360 0.000 0.752 405 L CB -1.000 40.706 42.059 -0.588 0.000 0.896 405 L HN 0.046 nan 8.230 nan 0.000 0.433 406 I N -0.678 119.789 120.570 -0.171 0.000 2.252 406 I HA -0.129 4.041 4.170 -0.001 0.000 0.245 406 I C 2.531 178.699 176.117 0.084 0.000 1.102 406 I CA 1.355 62.668 61.300 0.023 0.000 1.385 406 I CB -2.175 35.886 38.000 0.103 0.000 1.064 406 I HN 0.353 nan 8.210 nan 0.000 0.414 407 G N 0.063 108.802 108.800 -0.101 0.000 2.408 407 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.217 407 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.217 407 G C 1.686 176.336 174.900 -0.417 0.000 1.150 407 G CA 0.231 44.985 45.100 -0.577 0.000 0.776 407 G HN 0.299 nan 8.290 nan 0.000 0.542 408 F N 0.570 120.121 119.950 -0.665 0.000 2.259 408 F HA 0.227 4.754 4.527 0.000 0.000 0.298 408 F C 2.178 177.928 175.800 -0.084 0.000 1.088 408 F CA 0.649 58.293 58.000 -0.593 0.000 1.358 408 F CB -0.140 38.169 39.000 -1.153 0.000 1.040 408 F HN 0.175 nan 8.300 nan 0.000 0.505 409 F N 0.073 119.927 119.950 -0.161 0.000 2.259 409 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 409 F C 2.402 178.134 175.800 -0.112 0.000 1.088 409 F CA 0.672 58.616 58.000 -0.092 0.000 1.358 409 F CB -0.253 38.833 39.000 0.143 0.000 1.040 409 F HN 0.006 nan 8.300 nan 0.000 0.505 410 E N 1.058 121.326 120.200 0.113 0.000 2.118 410 E HA -0.221 4.128 4.350 -0.001 0.000 0.195 410 E C 1.947 178.523 176.600 -0.040 0.000 0.992 410 E CA 1.575 58.014 56.400 0.066 0.000 0.804 410 E CB -0.074 29.663 29.700 0.062 0.000 0.741 410 E HN 0.303 nan 8.360 nan 0.000 0.458 411 A N -0.285 122.434 122.820 -0.169 0.000 1.924 411 A HA 0.064 4.384 4.320 -0.001 0.000 0.211 411 A C 1.698 179.130 177.584 -0.253 0.000 1.198 411 A CA 0.850 52.760 52.037 -0.212 0.000 0.657 411 A CB 0.152 18.989 19.000 -0.271 0.000 0.852 411 A HN 0.018 nan 8.150 nan 0.000 0.454 412 K N 0.420 120.560 120.400 -0.433 0.000 2.402 412 K HA 0.164 4.484 4.320 -0.001 0.000 0.204 412 K C 0.387 176.746 176.600 -0.401 0.000 1.056 412 K CA 0.539 56.557 56.287 -0.448 0.000 1.069 412 K CB 0.570 32.623 32.500 -0.745 0.000 0.888 412 K HN 0.558 nan 8.250 nan 0.000 0.546 413 S N -0.189 115.273 115.700 -0.397 0.000 2.713 413 S HA 0.488 4.958 4.470 -0.001 0.000 0.283 413 S C -0.067 174.172 174.600 -0.601 0.000 1.161 413 S CA -0.731 57.056 58.200 -0.688 0.000 0.999 413 S CB 1.941 64.599 63.200 -0.903 0.000 1.039 413 S HN 0.215 nan 8.310 nan 0.000 0.548 414 C N 1.997 120.763 119.300 -0.889 0.000 2.716 414 C HA 0.659 5.119 4.460 -0.001 0.000 0.366 414 C C -1.788 172.790 174.990 -0.686 0.000 1.073 414 C CA -0.889 57.793 59.018 -0.560 0.000 1.260 414 C CB -0.757 26.787 27.740 -0.326 0.000 1.755 414 C HN 0.795 nan 8.230 nan 0.000 0.475 415 F N 4.983 124.778 119.950 -0.259 0.000 2.404 415 F HA 0.596 5.124 4.527 0.001 0.000 0.354 415 F C 0.819 176.554 175.800 -0.108 0.000 1.122 415 F CA 0.009 57.756 58.000 -0.422 0.000 1.080 415 F CB 1.613 40.144 39.000 -0.783 0.000 1.131 415 F HN 0.668 nan 8.300 nan 0.000 0.471 416 S N 4.438 120.272 115.700 0.224 0.000 2.547 416 S HA 0.801 5.270 4.470 -0.001 0.000 0.281 416 S C -1.291 173.571 174.600 0.438 0.000 1.118 416 S CA -0.805 57.608 58.200 0.355 0.000 0.947 416 S CB 1.752 65.122 63.200 0.284 0.000 1.053 416 S HN 0.367 nan 8.310 nan 0.000 0.482 417 I N 3.637 124.404 120.570 0.328 0.000 2.509 417 I HA 0.653 4.823 4.170 -0.001 0.000 0.293 417 I C -1.001 175.200 176.117 0.140 0.000 1.020 417 I CA -0.594 60.747 61.300 0.068 0.000 1.088 417 I CB 1.405 39.384 38.000 -0.035 0.000 1.267 417 I HN 1.034 nan 8.210 nan 0.000 0.430 418 Y N 2.399 122.720 120.300 0.035 0.000 2.732 418 Y HA 0.629 5.178 4.550 -0.002 0.000 0.342 418 Y C -0.778 175.139 175.900 0.027 0.000 1.203 418 Y CA -1.482 56.636 58.100 0.029 0.000 1.092 418 Y CB 0.526 39.007 38.460 0.034 0.000 1.345 418 Y HN 0.436 nan 8.280 nan 0.000 0.458 419 K N 2.527 123.042 120.400 0.191 0.000 2.389 419 K HA 0.701 5.021 4.320 -0.001 0.000 0.261 419 K C -2.641 174.089 176.600 0.217 0.000 1.014 419 K CA -1.638 54.721 56.287 0.120 0.000 0.920 419 K CB -0.221 32.316 32.500 0.062 0.000 1.149 419 K HN 0.715 nan 8.250 nan 0.000 0.444 423 K N 1.232 121.657 120.400 0.042 0.000 2.426 423 K HA 0.389 4.709 4.320 -0.001 0.000 0.251 423 K C -0.412 176.205 176.600 0.029 0.000 0.941 423 K CA -0.510 55.798 56.287 0.034 0.000 0.808 423 K CB 3.035 35.560 32.500 0.042 0.000 1.265 423 K HN 0.127 nan 8.250 nan 0.000 0.432 427 T N 0.691 115.067 114.554 -0.297 0.000 2.887 427 T HA 0.705 5.054 4.350 -0.001 0.000 0.288 427 T C -1.122 173.361 174.700 -0.362 0.000 1.021 427 T CA -0.779 61.186 62.100 -0.225 0.000 1.000 427 T CB 1.752 70.463 68.868 -0.262 0.000 1.034 427 T HN 0.613 nan 8.240 nan 0.000 0.467 428 A N 2.104 124.804 122.820 -0.200 0.000 2.318 428 A HA 0.806 5.126 4.320 -0.001 0.000 0.324 428 A C 0.007 177.629 177.584 0.064 0.000 1.170 428 A CA -0.695 51.196 52.037 -0.243 0.000 0.810 428 A CB 0.618 19.078 19.000 -0.901 0.000 1.198 428 A HN 0.930 nan 8.150 nan 0.000 0.484 429 S N 1.265 117.103 115.700 0.229 0.000 2.549 429 S HA 0.784 5.253 4.470 -0.001 0.000 0.280 429 S C -1.100 173.589 174.600 0.148 0.000 1.109 429 S CA -0.546 57.776 58.200 0.202 0.000 0.905 429 S CB 1.373 64.692 63.200 0.199 0.000 1.081 429 S HN 1.103 nan 8.310 nan 0.000 0.477 430 F N 2.277 122.158 119.950 -0.115 0.000 2.493 430 F HA 0.655 5.180 4.527 -0.002 0.000 0.329 430 F C -0.507 175.114 175.800 -0.299 0.000 1.126 430 F CA -0.578 57.210 58.000 -0.353 0.000 0.937 430 F CB 1.557 40.348 39.000 -0.349 0.000 1.146 430 F HN 0.923 nan 8.300 nan 0.000 0.442 431 E N 4.473 124.059 120.200 -1.024 0.000 2.367 431 E HA 0.713 5.063 4.350 -0.001 0.000 0.273 431 E C -2.068 173.967 176.600 -0.941 0.000 0.903 431 E CA -1.142 54.816 56.400 -0.737 0.000 0.764 431 E CB 2.547 32.015 29.700 -0.388 0.000 1.252 431 E HN 0.349 nan 8.360 nan 0.000 0.446 432 V N 1.814 121.399 119.914 -0.548 0.000 2.483 432 V HA 0.271 4.390 4.120 -0.001 0.000 0.297 432 V C 0.079 176.093 176.094 -0.133 0.000 1.027 432 V CA -0.770 61.316 62.300 -0.358 0.000 0.855 432 V CB 1.529 33.296 31.823 -0.093 0.000 0.995 432 V HN 0.818 nan 8.190 nan 0.000 0.424 436 N N 0.266 119.039 118.700 0.120 0.000 2.714 436 N HA -0.269 4.470 4.740 -0.001 0.000 0.253 436 N C -0.556 175.023 175.510 0.115 0.000 1.024 436 N CA 1.595 54.705 53.050 0.100 0.000 0.726 436 N CB -2.370 36.173 38.487 0.093 0.000 0.908 436 N HN 0.976 nan 8.380 nan 0.000 0.542 443 A N 0.690 123.541 122.820 0.051 0.000 1.930 443 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 443 A C 1.925 179.646 177.584 0.227 0.000 1.175 443 A CA 1.584 53.623 52.037 0.003 0.000 0.627 443 A CB -0.411 18.413 19.000 -0.292 0.000 0.815 443 A HN 0.372 nan 8.150 nan 0.000 0.443 444 I N -0.522 120.241 120.570 0.322 0.000 2.202 444 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 444 I C 2.522 178.803 176.117 0.274 0.000 1.091 444 I CA 1.755 63.288 61.300 0.389 0.000 1.368 444 I CB -0.290 37.960 38.000 0.417 0.000 1.058 444 I HN 0.382 nan 8.210 nan 0.000 0.410 445 K N 0.748 121.278 120.400 0.216 0.000 2.032 445 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 445 K C 2.359 179.033 176.600 0.123 0.000 1.048 445 K CA 2.064 58.442 56.287 0.153 0.000 0.927 445 K CB -0.129 32.456 32.500 0.142 0.000 0.712 445 K HN 0.170 nan 8.250 nan 0.000 0.441 446 S N -0.357 115.422 115.700 0.133 0.000 2.338 446 S HA -0.203 4.266 4.470 -0.001 0.000 0.218 446 S C 1.942 176.618 174.600 0.126 0.000 1.032 446 S CA 1.165 59.429 58.200 0.107 0.000 0.999 446 S CB -0.658 62.597 63.200 0.091 0.000 0.905 446 S HN 0.522 nan 8.310 nan 0.000 0.439 447 Y N 1.684 122.020 120.300 0.060 0.000 2.193 447 Y HA -0.006 4.543 4.550 -0.001 0.000 0.285 447 Y C 1.683 177.561 175.900 -0.037 0.000 1.166 447 Y CA 1.714 59.843 58.100 0.048 0.000 1.181 447 Y CB -0.185 38.384 38.460 0.182 0.000 0.976 447 Y HN 0.294 nan 8.280 nan 0.000 0.520 448 L N 0.207 121.396 121.223 -0.057 0.000 2.628 448 L HA 0.078 4.417 4.340 -0.001 0.000 0.229 448 L C 0.394 177.212 176.870 -0.086 0.000 1.137 448 L CA 0.149 54.888 54.840 -0.169 0.000 0.909 448 L CB -0.281 41.720 42.059 -0.096 0.000 1.137 448 L HN 0.021 nan 8.230 nan 0.000 0.470 449 K N 1.366 121.739 120.400 -0.045 0.000 3.419 449 K HA -0.168 4.152 4.320 -0.001 0.000 0.272 449 K C -0.340 176.260 176.600 -0.000 0.000 0.973 449 K CA 0.516 56.791 56.287 -0.019 0.000 0.749 449 K CB -1.428 31.050 32.500 -0.037 0.000 1.403 449 K HN 0.316 nan 8.250 nan 0.000 0.456 450 I N 1.190 121.773 120.570 0.022 0.000 2.331 450 I HA 0.083 4.253 4.170 -0.001 0.000 0.292 450 I C 1.124 177.259 176.117 0.031 0.000 0.998 450 I CA -0.485 60.832 61.300 0.029 0.000 1.267 450 I CB 1.106 39.138 38.000 0.053 0.000 1.386 450 I HN 0.260 nan 8.210 nan 0.000 0.476 451 N N 4.111 122.824 118.700 0.022 0.000 2.257 451 N HA 0.073 4.812 4.740 -0.001 0.000 0.200 451 N C 0.046 175.568 175.510 0.019 0.000 1.163 451 N CA 0.242 53.306 53.050 0.023 0.000 0.891 451 N CB 0.391 38.891 38.487 0.020 0.000 1.067 451 N HN 0.566 nan 8.380 nan 0.000 0.497 452 N N 1.303 120.009 118.700 0.010 0.000 2.401 452 N HA 0.047 4.786 4.740 -0.001 0.000 0.264 452 N C -0.547 174.957 175.510 -0.011 0.000 1.238 452 N CA -0.449 52.604 53.050 0.005 0.000 0.889 452 N CB 0.317 38.806 38.487 0.004 0.000 1.196 452 N HN 0.228 nan 8.380 nan 0.000 0.511 453 N N 1.262 119.942 118.700 -0.033 0.000 2.482 453 N HA 0.100 4.839 4.740 -0.001 0.000 0.260 453 N C -0.534 174.878 175.510 -0.163 0.000 1.236 453 N CA 0.256 53.240 53.050 -0.111 0.000 0.938 453 N CB 1.296 39.684 38.487 -0.165 0.000 1.128 453 N HN -0.123 nan 8.380 nan 0.000 0.448 454 I N 0.004 120.431 120.570 -0.239 0.000 2.934 454 I HA 0.384 4.554 4.170 -0.001 0.000 0.306 454 I C -0.441 175.457 176.117 -0.364 0.000 1.110 454 I CA -0.798 60.391 61.300 -0.184 0.000 1.019 454 I CB 1.126 39.093 38.000 -0.055 0.000 1.227 454 I HN 0.518 nan 8.210 nan 0.000 0.434 458 E N 1.018 121.186 120.200 -0.054 0.000 1.985 458 E HA 0.128 4.478 4.350 -0.001 0.000 0.268 458 E C -0.720 175.838 176.600 -0.070 0.000 1.219 458 E CA -0.377 55.909 56.400 -0.190 0.000 0.942 458 E CB -0.335 29.240 29.700 -0.208 0.000 1.045 458 E HN 0.093 nan 8.360 nan 0.000 0.413 459 F N 2.978 122.933 119.950 0.010 0.000 2.685 459 F HA -0.269 4.257 4.527 -0.001 0.000 0.336 459 F C 0.788 176.597 175.800 0.015 0.000 1.061 459 F CA 0.656 58.662 58.000 0.010 0.000 1.118 459 F CB -2.542 36.461 39.000 0.006 0.000 1.436 459 F HN 0.921 nan 8.300 nan 0.000 0.816 460 N N -1.115 117.695 118.700 0.185 0.000 2.666 460 N HA -0.332 4.408 4.740 -0.001 0.000 0.248 460 N C -0.088 175.485 175.510 0.106 0.000 1.118 460 N CA 1.292 54.412 53.050 0.117 0.000 0.722 460 N CB -1.367 37.179 38.487 0.098 0.000 1.050 460 N HN 0.682 nan 8.380 nan 0.000 0.550 461 N N 0.957 119.720 118.700 0.105 0.000 3.259 461 N HA 0.066 4.805 4.740 -0.001 0.000 0.308 461 N C -0.472 175.080 175.510 0.068 0.000 1.334 461 N CA 0.190 53.289 53.050 0.081 0.000 1.202 461 N CB 0.294 38.821 38.487 0.067 0.000 1.485 461 N HN 0.439 nan 8.380 nan 0.000 0.549 462 S N 0.635 116.385 115.700 0.082 0.000 2.575 462 S HA 0.100 4.570 4.470 -0.001 0.000 0.295 462 S C 0.259 174.926 174.600 0.112 0.000 1.267 462 S CA -0.207 58.054 58.200 0.101 0.000 1.074 462 S CB 0.381 63.641 63.200 0.100 0.000 0.829 462 S HN 0.553 nan 8.310 nan 0.000 0.497 466 T N 0.986 115.535 114.554 -0.007 0.000 2.932 466 T HA 0.630 4.979 4.350 -0.001 0.000 0.318 466 T C -0.568 174.187 174.700 0.092 0.000 1.265 466 T CA -0.674 61.448 62.100 0.036 0.000 1.036 466 T CB 1.199 70.098 68.868 0.052 0.000 1.209 466 T HN 0.847 nan 8.240 nan 0.000 0.484 467 K N 1.027 121.486 120.400 0.099 0.000 2.517 467 K HA 0.306 4.625 4.320 -0.001 0.000 0.210 467 K C 0.427 177.132 176.600 0.174 0.000 1.166 467 K CA -0.383 55.998 56.287 0.157 0.000 1.030 467 K CB 0.403 32.987 32.500 0.139 0.000 0.974 467 K HN 0.468 nan 8.250 nan 0.000 0.585 468 S N 0.917 116.669 115.700 0.086 0.000 2.549 468 S HA 0.154 4.623 4.470 -0.001 0.000 0.283 468 S C 1.358 175.959 174.600 0.002 0.000 1.320 468 S CA -0.702 57.502 58.200 0.007 0.000 1.058 468 S CB 0.227 63.411 63.200 -0.026 0.000 0.882 468 S HN 0.280 nan 8.310 nan 0.000 0.498 469 I N 2.199 122.658 120.570 -0.186 0.000 2.151 469 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 469 I C 2.723 178.589 176.117 -0.418 0.000 1.080 469 I CA 1.919 63.019 61.300 -0.334 0.000 1.339 469 I CB -0.696 36.836 38.000 -0.780 0.000 1.039 469 I HN 0.774 nan 8.210 nan 0.000 0.409 470 N N 0.898 119.308 118.700 -0.482 0.000 2.188 470 N HA -0.195 4.544 4.740 -0.001 0.000 0.184 470 N C 1.456 176.907 175.510 -0.098 0.000 1.018 470 N CA 1.548 54.452 53.050 -0.244 0.000 0.858 470 N CB -0.083 38.381 38.487 -0.038 0.000 0.989 470 N HN 0.193 nan 8.380 nan 0.000 0.426 471 D N 0.166 120.531 120.400 -0.058 0.000 2.084 471 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 471 D C 1.894 178.185 176.300 -0.014 0.000 0.990 471 D CA 0.722 54.713 54.000 -0.014 0.000 0.826 471 D CB -0.239 40.573 40.800 0.021 0.000 0.971 471 D HN 0.246 nan 8.370 nan 0.000 0.453 472 I N 1.210 121.805 120.570 0.042 0.000 2.264 472 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 472 I C 2.264 178.366 176.117 -0.024 0.000 1.111 472 I CA 1.052 62.411 61.300 0.098 0.000 1.382 472 I CB -0.885 37.266 38.000 0.252 0.000 1.060 472 I HN 0.117 nan 8.210 nan 0.000 0.418 473 K N 1.132 121.398 120.400 -0.223 0.000 2.026 473 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 473 K C 1.829 178.222 176.600 -0.345 0.000 1.048 473 K CA 1.633 57.500 56.287 -0.700 0.000 0.929 473 K CB -0.007 32.065 32.500 -0.715 0.000 0.713 473 K HN 0.238 nan 8.250 nan 0.000 0.439 474 N N 0.644 119.245 118.700 -0.165 0.000 2.149 474 N HA -0.140 4.599 4.740 -0.001 0.000 0.188 474 N C 1.821 177.320 175.510 -0.019 0.000 1.019 474 N CA 1.213 54.218 53.050 -0.076 0.000 0.857 474 N CB -0.388 38.064 38.487 -0.058 0.000 0.997 474 N HN 0.029 nan 8.380 nan 0.000 0.426 475 V N 0.809 120.687 119.914 -0.061 0.000 2.307 475 V HA -0.084 4.036 4.120 -0.001 0.000 0.245 475 V C 1.511 177.636 176.094 0.052 0.000 1.045 475 V CA 0.755 62.998 62.300 -0.095 0.000 1.024 475 V CB -0.327 31.210 31.823 -0.476 0.000 0.651 475 V HN -0.009 nan 8.190 nan 0.000 0.449 479 I N 1.831 122.297 120.570 -0.173 0.000 2.127 479 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 479 I C 2.240 178.275 176.117 -0.137 0.000 1.075 479 I CA 1.961 63.072 61.300 -0.315 0.000 1.334 479 I CB -0.586 37.174 38.000 -0.401 0.000 1.040 479 I HN 0.378 nan 8.210 nan 0.000 0.405 480 N N 0.960 119.671 118.700 0.019 0.000 2.223 480 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 480 N C 1.289 176.871 175.510 0.120 0.000 1.016 480 N CA 1.136 54.319 53.050 0.221 0.000 0.863 480 N CB -0.098 38.543 38.487 0.256 0.000 0.983 480 N HN 0.372 nan 8.380 nan 0.000 0.429 481 N N 0.745 119.456 118.700 0.017 0.000 2.422 481 N HA -0.039 4.701 4.740 -0.001 0.000 0.181 481 N C 0.069 175.531 175.510 -0.079 0.000 1.080 481 N CA 0.071 53.115 53.050 -0.011 0.000 0.893 481 N CB -0.288 38.209 38.487 0.015 0.000 0.973 481 N HN 0.188 nan 8.380 nan 0.000 0.456 482 N N 1.848 120.441 118.700 -0.177 0.000 2.497 482 N HA 0.077 4.816 4.740 -0.001 0.000 0.268 482 N C -1.793 173.615 175.510 -0.170 0.000 1.171 482 N CA -1.294 51.623 53.050 -0.221 0.000 0.948 482 N CB 1.632 39.866 38.487 -0.422 0.000 1.069 482 N HN -0.048 nan 8.380 nan 0.000 0.460 483 P HA 0.092 nan 4.420 nan 0.000 0.229 483 P C 0.018 177.203 177.300 -0.190 0.000 1.160 483 P CA 0.674 63.686 63.100 -0.147 0.000 0.777 483 P CB 0.355 31.993 31.700 -0.103 0.000 0.814 484 I N 0.901 121.358 120.570 -0.189 0.000 2.325 484 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 484 I C 0.704 176.674 176.117 -0.245 0.000 1.019 484 I CA -0.488 60.677 61.300 -0.225 0.000 1.302 484 I CB 0.561 38.465 38.000 -0.159 0.000 1.401 484 I HN -0.108 nan 8.210 nan 0.000 0.485 485 K N 6.172 126.382 120.400 -0.316 0.000 2.238 485 K HA 0.587 4.907 4.320 -0.001 0.000 0.239 485 K C -0.459 176.035 176.600 -0.176 0.000 0.987 485 K CA -1.035 55.108 56.287 -0.240 0.000 0.857 485 K CB 1.779 34.049 32.500 -0.383 0.000 1.154 485 K HN 0.387 nan 8.250 nan 0.000 0.439 486 L N 2.346 123.609 121.223 0.066 0.000 2.410 486 L HA 0.149 4.488 4.340 -0.001 0.000 0.273 486 L C 1.216 178.121 176.870 0.059 0.000 1.152 486 L CA 0.003 54.914 54.840 0.118 0.000 0.855 486 L CB 0.163 42.308 42.059 0.144 0.000 1.129 486 L HN 0.402 nan 8.230 nan 0.000 0.463 487 L N 2.305 123.561 121.223 0.056 0.000 2.642 487 L HA 0.296 4.635 4.340 -0.001 0.000 0.233 487 L C 1.184 178.097 176.870 0.073 0.000 1.077 487 L CA 0.058 54.912 54.840 0.023 0.000 0.879 487 L CB 0.184 42.228 42.059 -0.026 0.000 1.151 487 L HN 0.748 nan 8.230 nan 0.000 0.495 488 G N -1.579 107.287 108.800 0.110 0.000 3.039 488 G HA2 0.018 3.978 3.960 -0.001 0.000 0.159 488 G HA3 0.018 3.978 3.960 -0.001 0.000 0.159 488 G C 0.214 175.208 174.900 0.155 0.000 1.284 488 G CA -0.212 44.966 45.100 0.130 0.000 0.996 488 G HN -0.034 nan 8.290 nan 0.000 0.592 489 Y N 0.712 121.054 120.300 0.070 0.000 2.193 489 Y HA -0.193 4.354 4.550 -0.005 0.000 0.285 489 Y C 2.729 178.681 175.900 0.087 0.000 1.166 489 Y CA 2.565 60.707 58.100 0.071 0.000 1.181 489 Y CB -0.017 38.482 38.460 0.065 0.000 0.976 489 Y HN 0.377 nan 8.280 nan 0.000 0.520 490 K N 1.246 121.640 120.400 -0.009 0.000 2.160 490 K HA -0.239 4.081 4.320 -0.001 0.000 0.206 490 K C 2.187 178.753 176.600 -0.055 0.000 1.047 490 K CA 1.959 58.224 56.287 -0.037 0.000 0.930 490 K CB -0.441 32.124 32.500 0.108 0.000 0.720 490 K HN 0.467 nan 8.250 nan 0.000 0.450 491 K N -0.179 120.218 120.400 -0.006 0.000 2.025 491 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 491 K C 2.017 178.602 176.600 -0.025 0.000 1.049 491 K CA 1.415 57.727 56.287 0.043 0.000 0.933 491 K CB -0.297 32.280 32.500 0.127 0.000 0.714 491 K HN 0.163 nan 8.250 nan 0.000 0.438 492 L N 1.904 123.070 121.223 -0.096 0.000 2.046 492 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 492 L C 2.500 179.237 176.870 -0.221 0.000 1.077 492 L CA 1.775 56.540 54.840 -0.126 0.000 0.747 492 L CB -0.590 41.416 42.059 -0.088 0.000 0.896 492 L HN 0.346 nan 8.230 nan 0.000 0.432 493 Q N -2.013 117.551 119.800 -0.394 0.000 2.124 493 Q HA -0.275 4.064 4.340 -0.001 0.000 0.202 493 Q C 2.234 178.125 176.000 -0.181 0.000 0.977 493 Q CA 1.866 57.495 55.803 -0.290 0.000 0.850 493 Q CB -0.341 28.203 28.738 -0.323 0.000 0.901 493 Q HN 0.661 nan 8.270 nan 0.000 0.429 494 Y N 0.834 120.867 120.300 -0.445 0.000 2.145 494 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 494 Y C 1.716 177.378 175.900 -0.396 0.000 1.145 494 Y CA 1.584 59.225 58.100 -0.765 0.000 1.148 494 Y CB -0.338 37.598 38.460 -0.874 0.000 0.981 494 Y HN 0.083 nan 8.280 nan 0.000 0.507 495 L N -0.521 120.466 121.223 -0.392 0.000 2.083 495 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 495 L C 2.435 179.152 176.870 -0.255 0.000 1.083 495 L CA 1.141 55.762 54.840 -0.365 0.000 0.752 495 L CB -0.628 41.340 42.059 -0.152 0.000 0.899 495 L HN 0.272 nan 8.230 nan 0.000 0.433 496 L N -1.415 119.713 121.223 -0.158 0.000 2.141 496 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 496 L C 2.524 179.349 176.870 -0.076 0.000 1.094 496 L CA 0.950 55.735 54.840 -0.092 0.000 0.763 496 L CB -0.466 41.571 42.059 -0.037 0.000 0.908 496 L HN 0.179 nan 8.230 nan 0.000 0.437 497 F N 0.886 120.684 119.950 -0.254 0.000 2.102 497 F HA -0.220 4.306 4.527 -0.003 0.000 0.298 497 F C 2.176 177.812 175.800 -0.273 0.000 1.105 497 F CA 1.562 59.430 58.000 -0.220 0.000 1.239 497 F CB -0.152 38.714 39.000 -0.222 0.000 0.991 497 F HN -0.139 nan 8.300 nan 0.000 0.474 498 L N 0.553 121.567 121.223 -0.348 0.000 2.017 498 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 498 L C 2.905 179.572 176.870 -0.339 0.000 1.073 498 L CA 1.863 56.454 54.840 -0.415 0.000 0.745 498 L CB -1.587 40.206 42.059 -0.443 0.000 0.894 498 L HN 0.207 nan 8.230 nan 0.000 0.432 499 K N 0.032 120.274 120.400 -0.263 0.000 2.074 499 K HA -0.252 4.067 4.320 -0.001 0.000 0.209 499 K C 1.676 178.157 176.600 -0.198 0.000 1.048 499 K CA 2.275 58.446 56.287 -0.193 0.000 0.926 499 K CB -0.972 31.443 32.500 -0.142 0.000 0.713 499 K HN 0.351 nan 8.250 nan 0.000 0.444 500 D N -0.209 120.051 120.400 -0.233 0.000 2.120 500 D HA -0.039 4.601 4.640 -0.001 0.000 0.202 500 D C 1.871 177.990 176.300 -0.301 0.000 0.972 500 D CA 0.966 54.830 54.000 -0.227 0.000 0.837 500 D CB -0.334 40.343 40.800 -0.204 0.000 0.989 500 D HN 0.247 nan 8.370 nan 0.000 0.469 501 L N 1.220 122.156 121.223 -0.478 0.000 2.129 501 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 501 L C 1.930 178.629 176.870 -0.286 0.000 1.087 501 L CA 1.606 56.138 54.840 -0.513 0.000 0.757 501 L CB -0.134 41.495 42.059 -0.717 0.000 0.896 501 L HN -0.086 nan 8.230 nan 0.000 0.434 502 R N -1.228 119.121 120.500 -0.251 0.000 2.193 502 R HA -0.088 4.251 4.340 -0.001 0.000 0.229 502 R C 1.719 177.942 176.300 -0.128 0.000 1.110 502 R CA 1.480 57.469 56.100 -0.184 0.000 0.988 502 R CB -0.643 29.556 30.300 -0.169 0.000 0.871 502 R HN 0.636 nan 8.270 nan 0.000 0.458 503 T N -2.135 112.346 114.554 -0.122 0.000 3.122 503 T HA 0.249 4.598 4.350 -0.001 0.000 0.250 503 T C 0.642 175.310 174.700 -0.053 0.000 1.067 503 T CA -0.139 61.912 62.100 -0.082 0.000 0.966 503 T CB 0.028 68.849 68.868 -0.079 0.000 1.002 503 T HN -0.029 nan 8.240 nan 0.000 0.542 504 I N 2.516 123.065 120.570 -0.035 0.000 2.306 504 I HA 0.218 4.387 4.170 -0.001 0.000 0.288 504 I C 1.530 177.687 176.117 0.066 0.000 1.036 504 I CA -0.677 60.649 61.300 0.044 0.000 1.221 504 I CB 1.317 39.406 38.000 0.148 0.000 1.385 504 I HN 0.056 nan 8.210 nan 0.000 0.472 505 T N 5.129 119.694 114.554 0.018 0.000 2.594 505 T HA -0.287 4.063 4.350 -0.001 0.000 0.266 505 T C 1.885 176.582 174.700 -0.005 0.000 1.070 505 T CA 2.416 64.516 62.100 -0.001 0.000 1.166 505 T CB -0.187 68.674 68.868 -0.013 0.000 0.862 505 T HN 0.709 nan 8.240 nan 0.000 0.436 506 K N 0.126 120.493 120.400 -0.054 0.000 2.211 506 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 506 K C 1.877 178.383 176.600 -0.158 0.000 1.047 506 K CA 1.725 57.925 56.287 -0.145 0.000 0.935 506 K CB -0.497 31.832 32.500 -0.286 0.000 0.728 506 K HN 0.438 nan 8.250 nan 0.000 0.452 507 Y N 1.111 121.424 120.300 0.021 0.000 2.301 507 Y HA 0.005 4.555 4.550 0.000 0.000 0.295 507 Y C 2.285 178.198 175.900 0.021 0.000 1.119 507 Y CA 0.916 59.064 58.100 0.080 0.000 1.162 507 Y CB -0.353 38.127 38.460 0.034 0.000 1.046 507 Y HN 0.154 nan 8.280 nan 0.000 0.538 508 N N 0.525 119.269 118.700 0.073 0.000 2.223 508 N HA -0.162 4.578 4.740 -0.001 0.000 0.185 508 N C 0.944 176.418 175.510 -0.060 0.000 1.016 508 N CA 1.574 54.573 53.050 -0.085 0.000 0.863 508 N CB -0.280 38.162 38.487 -0.076 0.000 0.983 508 N HN 0.382 nan 8.380 nan 0.000 0.429 509 N N -1.688 117.027 118.700 0.025 0.000 2.416 509 N HA -0.083 4.656 4.740 -0.001 0.000 0.177 509 N C 0.852 176.425 175.510 0.105 0.000 1.036 509 N CA 0.106 53.178 53.050 0.037 0.000 0.901 509 N CB -0.004 38.503 38.487 0.033 0.000 0.976 509 N HN 0.266 nan 8.380 nan 0.000 0.444 510 Y N 1.047 121.387 120.300 0.068 0.000 2.314 510 Y HA -0.006 4.544 4.550 -0.001 0.000 0.293 510 Y C 0.133 176.216 175.900 0.305 0.000 1.129 510 Y CA 0.755 58.960 58.100 0.175 0.000 1.201 510 Y CB 0.261 38.864 38.460 0.239 0.000 0.999 510 Y HN -0.033 nan 8.280 nan 0.000 0.541 511 F N -2.041 117.995 119.950 0.143 0.000 2.773 511 F HA 0.357 4.883 4.527 -0.001 0.000 0.314 511 F C -1.166 174.671 175.800 0.062 0.000 1.160 511 F CA -1.799 56.242 58.000 0.069 0.000 0.920 511 F CB 0.836 39.920 39.000 0.142 0.000 1.323 511 F HN -0.460 nan 8.300 nan 0.000 0.457 512 K N 3.126 123.519 120.400 -0.012 0.000 2.262 512 K HA 0.413 4.732 4.320 -0.001 0.000 0.288 512 K C -0.773 175.731 176.600 -0.160 0.000 1.090 512 K CA -0.320 55.896 56.287 -0.118 0.000 0.918 512 K CB 0.047 32.549 32.500 0.003 0.000 1.139 512 K HN 0.688 nan 8.250 nan 0.000 0.462 513 I N 7.318 127.635 120.570 -0.422 0.000 2.581 513 I HA 0.029 4.198 4.170 -0.001 0.000 0.285 513 I C -1.757 174.311 176.117 -0.083 0.000 1.129 513 I CA -1.854 59.276 61.300 -0.284 0.000 1.397 513 I CB 0.297 38.073 38.000 -0.373 0.000 1.399 513 I HN 0.444 nan 8.210 nan 0.000 0.537 514 P HA -0.055 nan 4.420 nan 0.000 0.264 514 P C 0.486 177.783 177.300 -0.006 0.000 1.179 514 P CA 0.187 63.313 63.100 0.042 0.000 0.763 514 P CB 0.573 32.342 31.700 0.115 0.000 0.806 515 S N 1.224 116.923 115.700 -0.002 0.000 2.502 515 S HA 0.097 4.567 4.470 -0.001 0.000 0.215 515 S C 0.520 175.125 174.600 0.008 0.000 1.009 515 S CA 0.054 58.242 58.200 -0.019 0.000 0.908 515 S CB 0.090 63.275 63.200 -0.026 0.000 0.801 515 S HN 0.431 nan 8.310 nan 0.000 0.505 516 K N 0.297 120.723 120.400 0.043 0.000 2.426 516 K HA 0.386 4.705 4.320 -0.001 0.000 0.254 516 K C -1.582 175.109 176.600 0.152 0.000 0.936 516 K CA -0.826 55.502 56.287 0.068 0.000 0.801 516 K CB 1.292 33.813 32.500 0.034 0.000 1.139 516 K HN 0.172 nan 8.250 nan 0.000 0.424 517 Y N 0.000 120.313 120.300 0.022 0.000 2.660 517 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 517 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 517 Y CB 0.000 38.539 38.460 0.132 0.000 1.050 517 Y HN 0.000 nan 8.280 nan 0.000 0.758