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 3g4g_1_D DATA FIRST_RESID 191 DATA SEQUENCE NQVSEFISNT FLDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXEDVLAK ELEDVNKWGL HVFRIAELSG NRPLTVIMHT DATA SEQUENCE IFQERDLLKT FKIPVDTLIT YLMTLEDHYH ADVAYHNNIH AADVVQSTHV DATA SEQUENCE LLSTPALEAV FTDLEILAAI FASAIHDVDH PGVSNQFLIN TNSELALMYN DATA SEQUENCE DSSVLENHHL AVGFKLLQEE NCDIFQNLTK KQRQSLRKMV IDIVLATDMS DATA SEQUENCE KHMNLLADLK TMVETKKVTS SGVLLLDNYS DRIQVLQNMV HCADLSNPTK DATA SEQUENCE PLQLYRQWTD RIMEEFFRQG DRERERGMEI SPMCDKHNAS VEKSQVGFID DATA SEQUENCE YIVHPLWETW ADLVHPDAQD ILDTLEDNRE WYQSTIPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 191 N HA 0.000 nan 4.740 nan 0.000 0.220 191 N C 0.000 175.545 175.510 0.058 0.000 1.280 191 N CA 0.000 53.076 53.050 0.044 0.000 0.885 191 N CB 0.000 38.509 38.487 0.036 0.000 1.341 192 Q N 0.703 120.542 119.800 0.065 0.000 2.135 192 Q HA -0.033 4.306 4.340 -0.000 0.000 0.204 192 Q C 1.285 177.355 176.000 0.117 0.000 0.981 192 Q CA 2.300 58.153 55.803 0.084 0.000 0.856 192 Q CB 0.077 28.861 28.738 0.076 0.000 0.902 192 Q HN 0.229 nan 8.270 nan 0.000 0.425 193 V N 0.032 120.006 119.914 0.099 0.000 2.307 193 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 193 V C 2.354 178.548 176.094 0.167 0.000 1.045 193 V CA 1.824 64.198 62.300 0.122 0.000 1.024 193 V CB -0.869 31.008 31.823 0.090 0.000 0.651 193 V HN 0.472 nan 8.190 nan 0.000 0.449 194 S N -0.336 115.418 115.700 0.090 0.000 2.359 194 S HA -0.280 4.189 4.470 -0.000 0.000 0.224 194 S C 1.971 176.621 174.600 0.083 0.000 1.035 194 S CA 2.197 60.423 58.200 0.044 0.000 1.018 194 S CB -0.323 62.876 63.200 -0.001 0.000 0.876 194 S HN 0.711 nan 8.310 nan 0.000 0.448 195 E N -0.272 119.982 120.200 0.090 0.000 2.058 195 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 195 E C 1.805 178.469 176.600 0.107 0.000 0.997 195 E CA 1.586 58.035 56.400 0.081 0.000 0.801 195 E CB -0.374 29.369 29.700 0.072 0.000 0.746 195 E HN 0.701 nan 8.360 nan 0.000 0.450 196 F N 1.491 121.456 119.950 0.025 0.000 2.065 196 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 196 F C 2.069 177.904 175.800 0.058 0.000 1.112 196 F CA 1.546 59.555 58.000 0.015 0.000 1.212 196 F CB -0.165 38.858 39.000 0.038 0.000 0.975 196 F HN -0.081 nan 8.300 nan 0.000 0.476 197 I N -0.641 120.141 120.570 0.354 0.000 2.361 197 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 197 I C 2.657 178.910 176.117 0.227 0.000 1.133 197 I CA 1.528 63.085 61.300 0.428 0.000 1.413 197 I CB -0.612 37.632 38.000 0.405 0.000 1.073 197 I HN 0.272 nan 8.210 nan 0.000 0.424 198 S N 0.913 116.669 115.700 0.092 0.000 2.395 198 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 198 S C 1.640 176.226 174.600 -0.024 0.000 1.027 198 S CA 1.025 59.257 58.200 0.053 0.000 0.965 198 S CB -0.128 63.093 63.200 0.035 0.000 0.812 198 S HN 0.418 nan 8.310 nan 0.000 0.482 199 N N 0.578 119.212 118.700 -0.109 0.000 2.461 199 N HA 0.075 4.815 4.740 -0.000 0.000 0.188 199 N C 0.908 176.230 175.510 -0.313 0.000 1.134 199 N CA 0.792 53.739 53.050 -0.171 0.000 0.878 199 N CB 0.033 38.422 38.487 -0.164 0.000 0.972 199 N HN 0.426 nan 8.380 nan 0.000 0.456 200 T N -1.262 113.003 114.554 -0.481 0.000 3.026 200 T HA 0.227 4.577 4.350 -0.000 0.000 0.245 200 T C 1.009 175.286 174.700 -0.707 0.000 1.004 200 T CA 0.187 61.794 62.100 -0.823 0.000 1.069 200 T CB 0.128 68.038 68.868 -1.597 0.000 1.005 200 T HN 0.107 nan 8.240 nan 0.000 0.472 201 F N 1.045 120.970 119.950 -0.042 0.000 2.682 201 F HA 0.480 5.007 4.527 -0.000 0.000 0.308 201 F C 0.387 176.263 175.800 0.127 0.000 1.093 201 F CA -0.436 57.615 58.000 0.085 0.000 1.244 201 F CB 0.461 39.527 39.000 0.110 0.000 1.052 201 F HN -0.067 nan 8.300 nan 0.000 0.573 202 L N -0.752 120.576 121.223 0.175 0.000 2.313 202 L HA 0.604 4.944 4.340 -0.000 0.000 0.268 202 L C -0.736 176.164 176.870 0.051 0.000 1.010 202 L CA -0.980 53.932 54.840 0.121 0.000 0.814 202 L CB 1.277 43.397 42.059 0.102 0.000 1.304 202 L HN -0.206 nan 8.230 nan 0.000 0.441 256 D N 0.702 121.105 120.400 0.005 0.000 2.194 256 D HA 0.035 4.675 4.640 -0.000 0.000 0.204 256 D C 2.008 178.314 176.300 0.011 0.000 0.964 256 D CA 1.644 55.649 54.000 0.009 0.000 0.846 256 D CB 0.431 41.235 40.800 0.008 0.000 0.962 256 D HN 0.296 nan 8.370 nan 0.000 0.490 257 V N 1.220 121.139 119.914 0.009 0.000 2.515 257 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 257 V C 2.388 178.491 176.094 0.015 0.000 1.058 257 V CA 0.855 63.161 62.300 0.012 0.000 1.064 257 V CB -0.345 31.482 31.823 0.007 0.000 0.675 257 V HN 0.140 nan 8.190 nan 0.000 0.461 258 L N 1.186 122.416 121.223 0.012 0.000 2.056 258 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 258 L C 2.454 179.335 176.870 0.018 0.000 1.078 258 L CA 2.263 57.111 54.840 0.013 0.000 0.749 258 L CB -0.943 41.120 42.059 0.006 0.000 0.901 258 L HN 0.199 nan 8.230 nan 0.000 0.433 259 A N -0.709 122.122 122.820 0.018 0.000 1.940 259 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 259 A C 2.406 180.004 177.584 0.024 0.000 1.176 259 A CA 2.030 54.080 52.037 0.023 0.000 0.631 259 A CB -0.505 18.509 19.000 0.022 0.000 0.814 259 A HN 0.499 nan 8.150 nan 0.000 0.446 260 K N -0.697 119.717 120.400 0.023 0.000 2.062 260 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 260 K C 2.043 178.661 176.600 0.030 0.000 1.051 260 K CA 1.171 57.474 56.287 0.026 0.000 0.941 260 K CB -0.063 32.453 32.500 0.026 0.000 0.719 260 K HN 0.387 nan 8.250 nan 0.000 0.440 261 E N 0.852 121.072 120.200 0.035 0.000 2.077 261 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 261 E C 1.902 178.515 176.600 0.022 0.000 0.989 261 E CA 1.026 57.451 56.400 0.042 0.000 0.800 261 E CB -0.096 29.634 29.700 0.051 0.000 0.746 261 E HN 0.317 nan 8.360 nan 0.000 0.452 262 L N 0.880 122.114 121.223 0.019 0.000 2.551 262 L HA -0.098 4.242 4.340 -0.000 0.000 0.228 262 L C 1.952 178.833 176.870 0.018 0.000 1.153 262 L CA 0.454 55.302 54.840 0.014 0.000 0.851 262 L CB -0.210 41.861 42.059 0.019 0.000 0.959 262 L HN 0.066 nan 8.230 nan 0.000 0.451 263 E N -0.091 120.122 120.200 0.021 0.000 2.268 263 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 263 E C 0.772 177.387 176.600 0.024 0.000 0.995 263 E CA 0.684 57.099 56.400 0.024 0.000 0.836 263 E CB 0.106 29.820 29.700 0.024 0.000 0.763 263 E HN 0.422 nan 8.360 nan 0.000 0.491 264 D N 0.067 120.473 120.400 0.011 0.000 2.328 264 D HA -0.047 4.592 4.640 -0.000 0.000 0.226 264 D C 1.488 177.800 176.300 0.019 0.000 1.066 264 D CA 0.073 54.073 54.000 -0.000 0.000 0.861 264 D CB 0.392 41.162 40.800 -0.051 0.000 0.912 264 D HN -0.007 nan 8.370 nan 0.000 0.521 265 V N 1.025 120.961 119.914 0.037 0.000 2.568 265 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 265 V C 1.106 177.311 176.094 0.184 0.000 1.072 265 V CA 1.563 63.899 62.300 0.059 0.000 1.084 265 V CB -0.174 31.653 31.823 0.007 0.000 0.676 265 V HN 0.143 nan 8.190 nan 0.000 0.469 266 N N 0.099 118.904 118.700 0.174 0.000 2.336 266 N HA 0.110 4.850 4.740 -0.000 0.000 0.189 266 N C 0.116 175.699 175.510 0.122 0.000 1.113 266 N CA 0.326 53.481 53.050 0.176 0.000 0.858 266 N CB 0.149 38.710 38.487 0.122 0.000 0.970 266 N HN 0.566 nan 8.380 nan 0.000 0.471 267 K N -0.242 120.224 120.400 0.110 0.000 2.221 267 K HA 0.172 4.492 4.320 -0.000 0.000 0.258 267 K C -0.614 176.072 176.600 0.143 0.000 0.944 267 K CA -0.696 55.655 56.287 0.107 0.000 0.823 267 K CB 1.845 34.371 32.500 0.043 0.000 1.113 267 K HN 0.077 nan 8.250 nan 0.000 0.431 268 W N 2.752 124.036 121.300 -0.027 0.000 2.565 268 W HA 0.087 4.747 4.660 -0.000 0.000 0.325 268 W C 0.345 176.832 176.519 -0.052 0.000 1.408 268 W CA 1.296 58.618 57.345 -0.038 0.000 1.350 268 W CB 0.461 29.891 29.460 -0.050 0.000 1.426 268 W HN 0.998 nan 8.180 nan 0.000 0.538 269 G N 4.561 113.250 108.800 -0.185 0.000 2.141 269 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.164 269 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.164 269 G C -0.499 174.276 174.900 -0.209 0.000 1.009 269 G CA -0.360 44.649 45.100 -0.151 0.000 0.677 269 G HN 0.571 nan 8.290 nan 0.000 0.508 270 L N 1.986 123.092 121.223 -0.194 0.000 2.593 270 L HA 0.277 4.616 4.340 -0.000 0.000 0.287 270 L C 0.551 177.321 176.870 -0.167 0.000 1.243 270 L CA -0.035 54.685 54.840 -0.200 0.000 0.890 270 L CB 0.082 42.069 42.059 -0.120 0.000 1.134 270 L HN 0.313 nan 8.230 nan 0.000 0.502 271 H N 5.661 124.712 119.070 -0.030 0.000 3.045 271 H HA 0.067 4.623 4.556 -0.000 0.000 0.254 271 H C 1.066 176.358 175.328 -0.060 0.000 1.747 271 H CA 0.250 56.286 56.048 -0.020 0.000 1.444 271 H CB 0.390 30.153 29.762 0.002 0.000 1.778 271 H HN 0.646 nan 8.280 nan 0.000 0.544 272 V N 2.481 122.363 119.914 -0.054 0.000 2.667 272 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 272 V C 1.435 177.372 176.094 -0.262 0.000 1.065 272 V CA 1.344 63.523 62.300 -0.202 0.000 1.083 272 V CB -0.449 31.192 31.823 -0.304 0.000 0.692 272 V HN 0.362 nan 8.190 nan 0.000 0.468 273 F N 0.658 120.565 119.950 -0.070 0.000 2.206 273 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 273 F C 2.562 178.311 175.800 -0.084 0.000 1.090 273 F CA 1.518 59.442 58.000 -0.127 0.000 1.323 273 F CB -0.635 38.238 39.000 -0.213 0.000 1.028 273 F HN 0.049 nan 8.300 nan 0.000 0.492 274 R N 0.363 120.932 120.500 0.114 0.000 2.081 274 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 274 R C 2.220 178.537 176.300 0.029 0.000 1.131 274 R CA 1.658 57.787 56.100 0.049 0.000 0.960 274 R CB -0.708 29.615 30.300 0.039 0.000 0.856 274 R HN 0.309 nan 8.270 nan 0.000 0.436 275 I N 0.585 121.167 120.570 0.019 0.000 2.286 275 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 275 I C 2.610 178.716 176.117 -0.017 0.000 1.115 275 I CA 1.040 62.337 61.300 -0.005 0.000 1.392 275 I CB -0.380 37.607 38.000 -0.022 0.000 1.065 275 I HN 0.200 nan 8.210 nan 0.000 0.418 276 A N 0.603 123.409 122.820 -0.023 0.000 1.865 276 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 276 A C 2.196 179.777 177.584 -0.005 0.000 1.191 276 A CA 1.957 53.982 52.037 -0.020 0.000 0.623 276 A CB -0.697 18.299 19.000 -0.007 0.000 0.826 276 A HN 0.385 nan 8.150 nan 0.000 0.444 277 E N -0.285 119.919 120.200 0.008 0.000 2.033 277 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 277 E C 1.919 178.515 176.600 -0.006 0.000 1.011 277 E CA 1.589 57.989 56.400 0.000 0.000 0.815 277 E CB -0.332 29.368 29.700 -0.001 0.000 0.755 277 E HN 0.597 nan 8.360 nan 0.000 0.451 278 L N 0.617 121.837 121.223 -0.004 0.000 2.265 278 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 278 L C 2.118 178.982 176.870 -0.010 0.000 1.117 278 L CA 1.105 55.941 54.840 -0.006 0.000 0.782 278 L CB -0.294 41.765 42.059 -0.001 0.000 0.914 278 L HN 0.188 nan 8.230 nan 0.000 0.441 279 S N -1.172 114.520 115.700 -0.013 0.000 2.577 279 S HA 0.227 4.697 4.470 -0.000 0.000 0.219 279 S C 1.309 175.897 174.600 -0.020 0.000 0.962 279 S CA 0.170 58.359 58.200 -0.019 0.000 0.921 279 S CB 0.436 63.621 63.200 -0.024 0.000 0.789 279 S HN 0.451 nan 8.310 nan 0.000 0.497 280 G N 2.229 111.019 108.800 -0.016 0.000 2.314 280 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.292 280 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.292 280 G C 0.185 175.076 174.900 -0.015 0.000 1.059 280 G CA 0.078 45.169 45.100 -0.015 0.000 0.982 280 G HN 0.878 nan 8.290 nan 0.000 0.505 281 N N -1.544 117.147 118.700 -0.014 0.000 2.740 281 N HA -0.186 4.553 4.740 -0.000 0.000 0.248 281 N C 0.867 176.364 175.510 -0.022 0.000 1.062 281 N CA 1.446 54.488 53.050 -0.014 0.000 0.704 281 N CB -0.270 38.214 38.487 -0.005 0.000 0.968 281 N HN 0.657 nan 8.380 nan 0.000 0.547 282 R N -0.404 120.078 120.500 -0.029 0.000 2.816 282 R HA 0.245 4.585 4.340 -0.000 0.000 0.382 282 R C -1.688 174.583 176.300 -0.048 0.000 1.140 282 R CA -1.013 55.064 56.100 -0.038 0.000 1.050 282 R CB 0.542 30.820 30.300 -0.037 0.000 1.396 282 R HN 0.363 nan 8.270 nan 0.000 0.583 283 P HA -0.174 nan 4.420 nan 0.000 0.216 283 P C 1.417 178.668 177.300 -0.082 0.000 1.150 283 P CA 0.677 63.733 63.100 -0.072 0.000 0.837 283 P CB 0.389 32.032 31.700 -0.095 0.000 0.786 284 L N 0.015 121.176 121.223 -0.102 0.000 2.046 284 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 284 L C 2.267 179.100 176.870 -0.061 0.000 1.077 284 L CA 2.234 57.011 54.840 -0.106 0.000 0.747 284 L CB -1.712 40.259 42.059 -0.147 0.000 0.896 284 L HN -0.074 nan 8.230 nan 0.000 0.432 285 T N -0.885 113.637 114.554 -0.054 0.000 2.737 285 T HA -0.144 4.205 4.350 -0.000 0.000 0.265 285 T C 1.911 176.604 174.700 -0.011 0.000 1.038 285 T CA 1.874 63.950 62.100 -0.041 0.000 1.144 285 T CB -0.482 68.355 68.868 -0.053 0.000 0.866 285 T HN 0.399 nan 8.240 nan 0.000 0.434 286 V N -0.234 119.671 119.914 -0.014 0.000 2.453 286 V HA 0.061 4.181 4.120 -0.000 0.000 0.247 286 V C 2.210 178.329 176.094 0.041 0.000 1.048 286 V CA 1.154 63.465 62.300 0.019 0.000 1.049 286 V CB -0.923 30.899 31.823 -0.002 0.000 0.672 286 V HN 0.429 nan 8.190 nan 0.000 0.457 287 I N -0.547 120.022 120.570 -0.001 0.000 2.353 287 I HA -0.116 4.053 4.170 -0.000 0.000 0.248 287 I C 2.794 178.914 176.117 0.005 0.000 1.119 287 I CA 1.496 62.785 61.300 -0.018 0.000 1.417 287 I CB -0.209 37.759 38.000 -0.054 0.000 1.078 287 I HN 0.240 nan 8.210 nan 0.000 0.421 288 M N -0.406 119.211 119.600 0.027 0.000 2.156 288 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 288 M C 2.473 178.834 176.300 0.102 0.000 1.067 288 M CA 1.843 57.187 55.300 0.073 0.000 1.131 288 M CB -1.374 31.218 32.600 -0.013 0.000 1.368 288 M HN 0.307 nan 8.290 nan 0.000 0.416 289 H N 0.248 119.299 119.070 -0.032 0.000 2.353 289 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 289 H C 1.730 177.099 175.328 0.069 0.000 1.090 289 H CA 2.599 58.640 56.048 -0.011 0.000 1.327 289 H CB -0.043 29.700 29.762 -0.032 0.000 1.383 289 H HN 0.249 nan 8.280 nan 0.000 0.508 290 T N 0.596 115.154 114.554 0.006 0.000 2.708 290 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 290 T C 2.168 176.824 174.700 -0.073 0.000 1.037 290 T CA 1.656 63.724 62.100 -0.053 0.000 1.146 290 T CB -0.246 68.622 68.868 -0.001 0.000 0.865 290 T HN 0.309 nan 8.240 nan 0.000 0.435 291 I N -0.092 120.443 120.570 -0.057 0.000 2.315 291 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 291 I C 1.983 178.116 176.117 0.026 0.000 1.117 291 I CA 1.204 62.427 61.300 -0.128 0.000 1.404 291 I CB -0.313 37.566 38.000 -0.202 0.000 1.071 291 I HN 0.135 nan 8.210 nan 0.000 0.419 292 F N 0.914 120.811 119.950 -0.088 0.000 2.146 292 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 292 F C 2.718 178.474 175.800 -0.073 0.000 1.096 292 F CA 1.283 59.259 58.000 -0.039 0.000 1.275 292 F CB -0.477 38.513 39.000 -0.018 0.000 1.008 292 F HN 0.061 nan 8.300 nan 0.000 0.480 293 Q N -0.140 119.660 119.800 0.000 0.000 2.079 293 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 293 Q C 2.144 178.128 176.000 -0.026 0.000 0.974 293 Q CA 1.417 57.178 55.803 -0.071 0.000 0.840 293 Q CB -0.486 28.131 28.738 -0.202 0.000 0.898 293 Q HN 0.368 nan 8.270 nan 0.000 0.430 294 E N 0.878 121.065 120.200 -0.021 0.000 2.106 294 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 294 E C 1.472 178.091 176.600 0.032 0.000 0.984 294 E CA 1.015 57.422 56.400 0.012 0.000 0.806 294 E CB 0.130 29.846 29.700 0.026 0.000 0.750 294 E HN 0.146 nan 8.360 nan 0.000 0.458 295 R N -0.168 120.344 120.500 0.020 0.000 2.334 295 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 295 R C -0.098 176.193 176.300 -0.014 0.000 0.905 295 R CA 0.570 56.679 56.100 0.015 0.000 1.064 295 R CB 0.375 30.677 30.300 0.004 0.000 1.046 295 R HN 0.041 nan 8.270 nan 0.000 0.508 296 D N 0.290 120.683 120.400 -0.012 0.000 2.800 296 D HA -0.175 4.465 4.640 -0.000 0.000 0.232 296 D C 0.446 176.731 176.300 -0.025 0.000 1.137 296 D CA 0.445 54.436 54.000 -0.014 0.000 0.718 296 D CB -1.077 39.710 40.800 -0.022 0.000 1.084 296 D HN 0.255 nan 8.370 nan 0.000 0.432 297 L N -0.619 120.596 121.223 -0.013 0.000 2.240 297 L HA -0.046 4.294 4.340 -0.000 0.000 0.211 297 L C 2.481 179.453 176.870 0.170 0.000 1.106 297 L CA 0.353 55.213 54.840 0.034 0.000 0.793 297 L CB -0.139 41.815 42.059 -0.176 0.000 0.927 297 L HN 0.169 nan 8.230 nan 0.000 0.446 298 L N -0.218 121.115 121.223 0.183 0.000 2.083 298 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 298 L C 2.521 179.457 176.870 0.111 0.000 1.083 298 L CA 1.718 56.673 54.840 0.193 0.000 0.752 298 L CB -0.426 41.728 42.059 0.158 0.000 0.899 298 L HN 0.138 nan 8.230 nan 0.000 0.433 299 K N -1.193 119.234 120.400 0.045 0.000 2.021 299 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 299 K C 2.094 178.656 176.600 -0.063 0.000 1.047 299 K CA 1.565 57.852 56.287 -0.000 0.000 0.943 299 K CB -0.443 32.046 32.500 -0.018 0.000 0.725 299 K HN 0.176 nan 8.250 nan 0.000 0.439 300 T N 1.113 115.571 114.554 -0.159 0.000 2.649 300 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 300 T C 1.143 175.539 174.700 -0.507 0.000 1.036 300 T CA 1.636 63.489 62.100 -0.413 0.000 1.157 300 T CB -0.239 68.239 68.868 -0.651 0.000 0.861 300 T HN 0.091 nan 8.240 nan 0.000 0.445 301 F N 0.686 120.662 119.950 0.042 0.000 2.647 301 F HA 0.386 4.913 4.527 -0.000 0.000 0.300 301 F C 0.563 176.400 175.800 0.063 0.000 1.106 301 F CA -0.706 57.330 58.000 0.060 0.000 1.313 301 F CB -0.003 39.051 39.000 0.089 0.000 1.007 301 F HN -0.195 nan 8.300 nan 0.000 0.536 302 K N 1.395 121.880 120.400 0.142 0.000 3.451 302 K HA -0.195 4.125 4.320 -0.000 0.000 0.273 302 K C -0.504 176.168 176.600 0.120 0.000 0.944 302 K CA 0.546 56.895 56.287 0.102 0.000 0.734 302 K CB -1.827 30.721 32.500 0.079 0.000 1.437 302 K HN 0.410 nan 8.250 nan 0.000 0.454 303 I N 1.951 122.604 120.570 0.137 0.000 2.312 303 I HA 0.164 4.333 4.170 -0.000 0.000 0.290 303 I C -1.868 174.297 176.117 0.081 0.000 1.008 303 I CA -2.343 59.025 61.300 0.114 0.000 1.226 303 I CB 1.255 39.353 38.000 0.163 0.000 1.371 303 I HN -0.105 nan 8.210 nan 0.000 0.468 304 P HA -0.014 nan 4.420 nan 0.000 0.267 304 P C 0.838 178.165 177.300 0.045 0.000 1.205 304 P CA 0.026 63.152 63.100 0.044 0.000 0.765 304 P CB 1.180 32.897 31.700 0.029 0.000 0.828 305 V N 3.449 123.398 119.914 0.060 0.000 2.407 305 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 305 V C 1.665 177.786 176.094 0.046 0.000 1.055 305 V CA 2.530 64.877 62.300 0.078 0.000 1.049 305 V CB -0.813 31.075 31.823 0.109 0.000 0.662 305 V HN 0.621 nan 8.190 nan 0.000 0.455 306 D N -1.286 119.132 120.400 0.029 0.000 2.117 306 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 306 D C 1.974 178.281 176.300 0.011 0.000 0.987 306 D CA 1.918 55.925 54.000 0.013 0.000 0.829 306 D CB -1.009 39.799 40.800 0.012 0.000 0.961 306 D HN 0.473 nan 8.370 nan 0.000 0.460 307 T N 1.172 115.733 114.554 0.012 0.000 2.759 307 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 307 T C 1.935 176.638 174.700 0.005 0.000 1.042 307 T CA 0.894 62.997 62.100 0.005 0.000 1.140 307 T CB -0.367 68.493 68.868 -0.015 0.000 0.864 307 T HN 0.048 nan 8.240 nan 0.000 0.455 308 L N 1.037 122.253 121.223 -0.011 0.000 2.017 308 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 308 L C 2.062 178.929 176.870 -0.005 0.000 1.073 308 L CA 1.599 56.414 54.840 -0.042 0.000 0.745 308 L CB -0.686 41.331 42.059 -0.070 0.000 0.894 308 L HN 0.142 nan 8.230 nan 0.000 0.432 309 I N -0.748 119.818 120.570 -0.007 0.000 2.252 309 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 309 I C 2.377 178.484 176.117 -0.017 0.000 1.102 309 I CA 1.498 62.781 61.300 -0.030 0.000 1.385 309 I CB -1.863 36.104 38.000 -0.055 0.000 1.064 309 I HN 0.279 nan 8.210 nan 0.000 0.414 310 T N 0.354 114.912 114.554 0.006 0.000 2.746 310 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 310 T C 1.874 176.593 174.700 0.032 0.000 1.039 310 T CA 1.552 63.663 62.100 0.017 0.000 1.142 310 T CB -0.506 68.378 68.868 0.028 0.000 0.866 310 T HN 0.315 nan 8.240 nan 0.000 0.444 311 Y N 1.676 121.946 120.300 -0.050 0.000 2.163 311 Y HA -0.003 4.547 4.550 -0.000 0.000 0.288 311 Y C 2.015 177.898 175.900 -0.029 0.000 1.136 311 Y CA 1.018 59.089 58.100 -0.048 0.000 1.147 311 Y CB -0.553 37.850 38.460 -0.094 0.000 0.987 311 Y HN 0.101 nan 8.280 nan 0.000 0.509 312 L N -0.567 120.590 121.223 -0.110 0.000 2.083 312 L HA -0.281 4.059 4.340 -0.000 0.000 0.209 312 L C 2.497 179.271 176.870 -0.160 0.000 1.083 312 L CA 1.250 55.993 54.840 -0.162 0.000 0.752 312 L CB -0.529 41.492 42.059 -0.063 0.000 0.899 312 L HN 0.341 nan 8.230 nan 0.000 0.433 313 M N -0.885 118.651 119.600 -0.108 0.000 2.099 313 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 313 M C 2.369 178.633 176.300 -0.059 0.000 1.067 313 M CA 1.852 57.112 55.300 -0.068 0.000 1.124 313 M CB -1.217 31.357 32.600 -0.045 0.000 1.353 313 M HN 0.264 nan 8.290 nan 0.000 0.410 314 T N 1.592 116.096 114.554 -0.083 0.000 2.746 314 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 314 T C 1.859 176.577 174.700 0.031 0.000 1.039 314 T CA 1.135 63.231 62.100 -0.006 0.000 1.142 314 T CB -0.513 68.350 68.868 -0.009 0.000 0.866 314 T HN 0.228 nan 8.240 nan 0.000 0.444 315 L N 1.515 122.597 121.223 -0.235 0.000 1.990 315 L HA -0.117 4.223 4.340 -0.000 0.000 0.213 315 L C 2.497 179.410 176.870 0.071 0.000 1.072 315 L CA 2.106 56.816 54.840 -0.217 0.000 0.755 315 L CB -0.665 41.113 42.059 -0.468 0.000 0.889 315 L HN 0.286 nan 8.230 nan 0.000 0.432 316 E N -0.840 119.395 120.200 0.059 0.000 2.077 316 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 316 E C 1.744 178.441 176.600 0.162 0.000 0.989 316 E CA 1.482 57.969 56.400 0.145 0.000 0.800 316 E CB -0.128 29.585 29.700 0.020 0.000 0.746 316 E HN 0.550 nan 8.360 nan 0.000 0.452 317 D N -0.455 119.992 120.400 0.079 0.000 2.228 317 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 317 D C 1.046 177.325 176.300 -0.034 0.000 0.988 317 D CA 1.113 55.121 54.000 0.012 0.000 0.864 317 D CB -0.200 40.566 40.800 -0.057 0.000 0.928 317 D HN 0.410 nan 8.370 nan 0.000 0.469 318 H N -2.016 117.083 119.070 0.049 0.000 2.539 318 H HA 0.144 4.699 4.556 -0.000 0.000 0.269 318 H C -0.299 175.024 175.328 -0.009 0.000 0.980 318 H CA -0.073 55.991 56.048 0.027 0.000 1.152 318 H CB 0.002 29.726 29.762 -0.064 0.000 1.407 318 H HN 0.119 nan 8.280 nan 0.000 0.564 319 Y N 0.835 121.220 120.300 0.141 0.000 2.304 319 Y HA 0.113 4.663 4.550 -0.000 0.000 0.328 319 Y C 0.491 176.521 175.900 0.217 0.000 1.123 319 Y CA -0.366 57.797 58.100 0.105 0.000 1.218 319 Y CB 0.451 38.938 38.460 0.045 0.000 1.207 319 Y HN 0.257 nan 8.280 nan 0.000 0.495 320 H N 1.925 121.128 119.070 0.222 0.000 2.690 320 H HA 0.266 4.822 4.556 -0.000 0.000 0.314 320 H C 0.348 175.761 175.328 0.141 0.000 1.069 320 H CA -0.146 55.992 56.048 0.150 0.000 1.436 320 H CB 1.346 31.194 29.762 0.143 0.000 1.462 320 H HN 0.936 nan 8.280 nan 0.000 0.511 321 A N 3.148 126.092 122.820 0.207 0.000 2.067 321 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 321 A C 1.670 179.321 177.584 0.112 0.000 1.156 321 A CA 0.831 52.945 52.037 0.129 0.000 0.683 321 A CB -0.023 19.022 19.000 0.075 0.000 0.808 321 A HN 0.859 nan 8.150 nan 0.000 0.455 322 D N -0.312 120.160 120.400 0.119 0.000 2.363 322 D HA 0.026 4.666 4.640 -0.000 0.000 0.226 322 D C 0.030 176.408 176.300 0.130 0.000 1.020 322 D CA 0.314 54.373 54.000 0.098 0.000 0.892 322 D CB -0.155 40.687 40.800 0.069 0.000 0.900 322 D HN 0.157 nan 8.370 nan 0.000 0.531 323 V N 1.221 121.239 119.914 0.174 0.000 2.384 323 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 323 V C 1.258 177.437 176.094 0.143 0.000 1.020 323 V CA -0.464 61.947 62.300 0.185 0.000 0.850 323 V CB 1.357 33.338 31.823 0.264 0.000 0.987 323 V HN 0.134 nan 8.190 nan 0.000 0.436 324 A N 3.896 126.784 122.820 0.113 0.000 1.969 324 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 324 A C 1.693 179.346 177.584 0.115 0.000 1.169 324 A CA 1.867 53.954 52.037 0.084 0.000 0.635 324 A CB -0.215 18.814 19.000 0.049 0.000 0.810 324 A HN 0.936 nan 8.150 nan 0.000 0.445 325 Y N -1.714 118.551 120.300 -0.059 0.000 2.673 325 Y HA 0.231 4.781 4.550 -0.000 0.000 0.278 325 Y C 0.877 176.626 175.900 -0.252 0.000 1.127 325 Y CA 0.199 58.207 58.100 -0.154 0.000 1.261 325 Y CB 0.452 38.672 38.460 -0.400 0.000 1.412 325 Y HN 0.353 nan 8.280 nan 0.000 0.496 326 H N 2.068 121.202 119.070 0.105 0.000 2.768 326 H HA 0.185 4.741 4.556 -0.000 0.000 0.228 326 H C -0.668 174.735 175.328 0.124 0.000 1.812 326 H CA -0.316 55.723 56.048 -0.015 0.000 1.273 326 H CB -0.731 28.813 29.762 -0.363 0.000 1.631 326 H HN 0.411 nan 8.280 nan 0.000 0.526 327 N N -0.835 117.968 118.700 0.171 0.000 2.989 327 N HA 0.014 4.753 4.740 -0.000 0.000 0.338 327 N C 1.015 176.451 175.510 -0.125 0.000 1.369 327 N CA -0.958 52.190 53.050 0.164 0.000 0.794 327 N CB 0.315 38.877 38.487 0.124 0.000 1.359 327 N HN 0.098 nan 8.380 nan 0.000 0.609 328 N N -0.076 118.497 118.700 -0.212 0.000 2.381 328 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 328 N C 1.144 176.467 175.510 -0.311 0.000 1.025 328 N CA 0.875 53.631 53.050 -0.491 0.000 0.888 328 N CB -0.333 38.012 38.487 -0.237 0.000 0.965 328 N HN 0.628 nan 8.380 nan 0.000 0.438 329 I N 0.463 120.952 120.570 -0.135 0.000 2.286 329 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 329 I C 2.592 178.692 176.117 -0.029 0.000 1.104 329 I CA 1.080 62.332 61.300 -0.081 0.000 1.397 329 I CB -0.474 37.509 38.000 -0.029 0.000 1.072 329 I HN 0.141 nan 8.210 nan 0.000 0.417 330 H N 1.658 120.653 119.070 -0.125 0.000 2.321 330 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 330 H C 2.176 177.353 175.328 -0.253 0.000 1.087 330 H CA 1.792 57.654 56.048 -0.311 0.000 1.319 330 H CB -0.059 29.412 29.762 -0.484 0.000 1.379 330 H HN 0.258 nan 8.280 nan 0.000 0.501 331 A N 1.116 123.680 122.820 -0.427 0.000 1.883 331 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 331 A C 2.685 180.087 177.584 -0.303 0.000 1.186 331 A CA 2.113 53.910 52.037 -0.400 0.000 0.624 331 A CB -1.545 17.039 19.000 -0.693 0.000 0.822 331 A HN 0.651 nan 8.150 nan 0.000 0.444 332 A N -0.201 122.449 122.820 -0.283 0.000 1.940 332 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 332 A C 1.840 179.305 177.584 -0.198 0.000 1.176 332 A CA 2.360 54.279 52.037 -0.197 0.000 0.631 332 A CB -0.677 18.221 19.000 -0.170 0.000 0.814 332 A HN 0.598 nan 8.150 nan 0.000 0.446 333 D N -0.789 119.461 120.400 -0.250 0.000 2.149 333 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 333 D C 1.660 177.769 176.300 -0.319 0.000 0.972 333 D CA 1.340 55.179 54.000 -0.268 0.000 0.835 333 D CB -0.033 40.607 40.800 -0.267 0.000 0.966 333 D HN 0.159 nan 8.370 nan 0.000 0.476 334 V N -0.125 119.559 119.914 -0.382 0.000 2.591 334 V HA -0.117 4.003 4.120 -0.000 0.000 0.249 334 V C 2.545 178.507 176.094 -0.221 0.000 1.053 334 V CA 0.867 62.956 62.300 -0.352 0.000 1.068 334 V CB 0.005 31.530 31.823 -0.497 0.000 0.689 334 V HN 0.133 nan 8.190 nan 0.000 0.462 335 V N -0.104 119.709 119.914 -0.168 0.000 2.295 335 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 335 V C 2.489 178.576 176.094 -0.011 0.000 1.049 335 V CA 2.206 64.465 62.300 -0.067 0.000 1.024 335 V CB -0.601 31.201 31.823 -0.035 0.000 0.648 335 V HN 0.533 nan 8.190 nan 0.000 0.447 336 Q N -0.045 119.726 119.800 -0.049 0.000 2.123 336 Q HA -0.135 4.205 4.340 -0.000 0.000 0.199 336 Q C 2.363 178.400 176.000 0.061 0.000 0.966 336 Q CA 1.856 57.667 55.803 0.013 0.000 0.845 336 Q CB -0.046 28.659 28.738 -0.056 0.000 0.907 336 Q HN 0.656 nan 8.270 nan 0.000 0.439 337 S N 0.100 115.761 115.700 -0.065 0.000 2.383 337 S HA -0.092 4.377 4.470 -0.000 0.000 0.227 337 S C 1.973 176.675 174.600 0.170 0.000 1.026 337 S CA 1.554 59.735 58.200 -0.033 0.000 0.981 337 S CB -0.349 62.707 63.200 -0.239 0.000 0.818 337 S HN 0.437 nan 8.310 nan 0.000 0.472 338 T N 0.993 115.588 114.554 0.069 0.000 2.674 338 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 338 T C 1.706 176.477 174.700 0.118 0.000 1.039 338 T CA 1.851 63.987 62.100 0.061 0.000 1.150 338 T CB -0.555 68.311 68.868 -0.003 0.000 0.864 338 T HN 0.622 nan 8.240 nan 0.000 0.427 339 H N 1.111 120.211 119.070 0.051 0.000 2.289 339 H HA -0.113 4.442 4.556 -0.000 0.000 0.294 339 H C 1.998 177.389 175.328 0.105 0.000 1.095 339 H CA 2.149 58.235 56.048 0.064 0.000 1.256 339 H CB -0.752 29.040 29.762 0.049 0.000 1.359 339 H HN 0.151 nan 8.280 nan 0.000 0.487 340 V N 0.654 120.577 119.914 0.015 0.000 2.343 340 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 340 V C 2.852 179.005 176.094 0.099 0.000 1.051 340 V CA 1.843 64.165 62.300 0.035 0.000 1.036 340 V CB -0.680 31.329 31.823 0.310 0.000 0.654 340 V HN 0.419 nan 8.190 nan 0.000 0.451 341 L N -0.751 120.589 121.223 0.196 0.000 2.131 341 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 341 L C 2.358 179.335 176.870 0.179 0.000 1.092 341 L CA 1.346 56.302 54.840 0.195 0.000 0.759 341 L CB -0.466 41.689 42.059 0.161 0.000 0.903 341 L HN 0.320 nan 8.230 nan 0.000 0.435 342 L N -1.067 120.221 121.223 0.108 0.000 2.201 342 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 342 L C 2.193 179.114 176.870 0.085 0.000 1.105 342 L CA 0.799 55.708 54.840 0.114 0.000 0.775 342 L CB -0.211 41.888 42.059 0.067 0.000 0.913 342 L HN 0.161 nan 8.230 nan 0.000 0.440 343 S N -1.806 113.899 115.700 0.007 0.000 2.593 343 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 343 S C 0.877 175.483 174.600 0.010 0.000 0.966 343 S CA 0.046 58.232 58.200 -0.024 0.000 0.914 343 S CB -0.098 63.035 63.200 -0.112 0.000 0.776 343 S HN 0.300 nan 8.310 nan 0.000 0.523 344 T N 2.812 117.394 114.554 0.047 0.000 2.913 344 T HA 0.180 4.530 4.350 -0.000 0.000 0.297 344 T C -1.845 172.860 174.700 0.008 0.000 1.029 344 T CA -1.695 60.423 62.100 0.030 0.000 1.104 344 T CB 0.915 69.819 68.868 0.060 0.000 0.964 344 T HN -0.040 nan 8.240 nan 0.000 0.532 345 P HA 0.069 nan 4.420 nan 0.000 0.219 345 P C 1.095 178.371 177.300 -0.040 0.000 1.150 345 P CA 0.630 63.714 63.100 -0.027 0.000 0.814 345 P CB 0.015 31.695 31.700 -0.034 0.000 0.787 346 A N -0.758 122.029 122.820 -0.055 0.000 2.125 346 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 346 A C 1.770 179.303 177.584 -0.085 0.000 1.156 346 A CA 1.202 53.191 52.037 -0.080 0.000 0.671 346 A CB -1.297 17.634 19.000 -0.115 0.000 0.794 346 A HN 0.191 nan 8.150 nan 0.000 0.459 347 L N -0.729 120.465 121.223 -0.048 0.000 2.857 347 L HA 0.199 4.539 4.340 -0.000 0.000 0.249 347 L C 1.033 177.879 176.870 -0.040 0.000 1.172 347 L CA 0.100 54.913 54.840 -0.044 0.000 0.980 347 L CB -0.357 41.756 42.059 0.091 0.000 1.299 347 L HN 0.465 nan 8.230 nan 0.000 0.535 348 E N 1.186 121.363 120.200 -0.037 0.000 2.463 348 E HA 0.306 4.656 4.350 -0.000 0.000 0.248 348 E C 1.188 177.761 176.600 -0.044 0.000 1.106 348 E CA 0.574 56.958 56.400 -0.026 0.000 0.946 348 E CB -0.171 29.513 29.700 -0.027 0.000 0.971 348 E HN 0.475 nan 8.360 nan 0.000 0.478 349 A N 1.580 124.386 122.820 -0.024 0.000 3.080 349 A HA -0.168 4.152 4.320 -0.000 0.000 0.254 349 A C 1.833 179.369 177.584 -0.080 0.000 1.277 349 A CA 1.129 53.148 52.037 -0.030 0.000 1.065 349 A CB -2.199 16.782 19.000 -0.032 0.000 1.160 349 A HN 1.369 nan 8.150 nan 0.000 0.886 350 V N -1.588 118.228 119.914 -0.163 0.000 2.591 350 V HA 0.099 4.219 4.120 -0.000 0.000 0.249 350 V C 1.046 176.865 176.094 -0.458 0.000 1.053 350 V CA 1.826 63.898 62.300 -0.381 0.000 1.068 350 V CB -0.408 31.047 31.823 -0.613 0.000 0.689 350 V HN 0.535 nan 8.190 nan 0.000 0.462 351 F N 0.624 120.583 119.950 0.014 0.000 2.450 351 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 351 F C 0.916 176.736 175.800 0.033 0.000 1.093 351 F CA -1.259 56.756 58.000 0.025 0.000 1.003 351 F CB 1.103 40.122 39.000 0.032 0.000 1.151 351 F HN -0.074 nan 8.300 nan 0.000 0.474 352 T N -1.669 113.045 114.554 0.266 0.000 2.860 352 T HA 0.080 4.429 4.350 -0.000 0.000 0.299 352 T C 0.966 175.778 174.700 0.187 0.000 1.045 352 T CA -0.668 61.538 62.100 0.177 0.000 1.071 352 T CB 0.744 69.706 68.868 0.157 0.000 0.985 352 T HN 0.561 nan 8.240 nan 0.000 0.537 353 D N 0.153 120.655 120.400 0.170 0.000 2.158 353 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 353 D C 1.832 178.351 176.300 0.364 0.000 0.995 353 D CA 1.019 55.155 54.000 0.227 0.000 0.846 353 D CB -0.025 40.849 40.800 0.123 0.000 0.941 353 D HN 0.436 nan 8.370 nan 0.000 0.456 354 L N 1.206 122.635 121.223 0.343 0.000 2.109 354 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 354 L C 2.015 178.905 176.870 0.033 0.000 1.086 354 L CA 1.498 56.426 54.840 0.146 0.000 0.760 354 L CB -0.165 41.962 42.059 0.114 0.000 0.910 354 L HN -0.096 nan 8.230 nan 0.000 0.437 355 E N -0.482 119.770 120.200 0.087 0.000 2.106 355 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 355 E C 2.247 178.824 176.600 -0.038 0.000 0.984 355 E CA 1.461 57.879 56.400 0.030 0.000 0.806 355 E CB -0.152 29.612 29.700 0.106 0.000 0.750 355 E HN 0.515 nan 8.360 nan 0.000 0.458 356 I N 0.667 121.253 120.570 0.027 0.000 2.226 356 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 356 I C 2.331 178.448 176.117 0.001 0.000 1.100 356 I CA 0.579 61.886 61.300 0.013 0.000 1.374 356 I CB -0.054 37.986 38.000 0.068 0.000 1.057 356 I HN 0.139 nan 8.210 nan 0.000 0.413 357 L N 0.777 121.998 121.223 -0.004 0.000 2.141 357 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 357 L C 2.473 179.366 176.870 0.038 0.000 1.094 357 L CA 1.930 56.745 54.840 -0.042 0.000 0.763 357 L CB -0.632 41.298 42.059 -0.215 0.000 0.908 357 L HN 0.184 nan 8.230 nan 0.000 0.437 358 A N -0.695 122.125 122.820 -0.000 0.000 1.873 358 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 358 A C 2.430 180.074 177.584 0.100 0.000 1.186 358 A CA 1.509 53.577 52.037 0.052 0.000 0.616 358 A CB -1.087 17.918 19.000 0.007 0.000 0.823 358 A HN 0.496 nan 8.150 nan 0.000 0.442 359 A N -0.244 122.586 122.820 0.018 0.000 1.930 359 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 359 A C 2.109 179.717 177.584 0.039 0.000 1.175 359 A CA 1.466 53.496 52.037 -0.011 0.000 0.627 359 A CB -0.537 18.402 19.000 -0.101 0.000 0.815 359 A HN 0.491 nan 8.150 nan 0.000 0.443 360 I N -2.183 118.441 120.570 0.090 0.000 2.286 360 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 360 I C 2.310 178.571 176.117 0.240 0.000 1.104 360 I CA 1.119 62.507 61.300 0.145 0.000 1.397 360 I CB -0.282 37.807 38.000 0.147 0.000 1.072 360 I HN 0.406 nan 8.210 nan 0.000 0.417 361 F N 1.970 122.006 119.950 0.143 0.000 2.146 361 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 361 F C 2.493 178.358 175.800 0.108 0.000 1.096 361 F CA 1.286 59.387 58.000 0.168 0.000 1.275 361 F CB -0.428 38.694 39.000 0.203 0.000 1.008 361 F HN -0.011 nan 8.300 nan 0.000 0.480 362 A N -0.539 122.345 122.820 0.108 0.000 1.908 362 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 362 A C 2.378 179.952 177.584 -0.017 0.000 1.181 362 A CA 2.197 54.242 52.037 0.013 0.000 0.627 362 A CB -1.276 17.768 19.000 0.074 0.000 0.818 362 A HN 0.432 nan 8.150 nan 0.000 0.445 363 S N -0.072 115.607 115.700 -0.035 0.000 2.368 363 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 363 S C 2.309 176.930 174.600 0.035 0.000 1.030 363 S CA 1.147 59.278 58.200 -0.116 0.000 0.999 363 S CB -0.520 62.598 63.200 -0.136 0.000 0.844 363 S HN 0.820 nan 8.310 nan 0.000 0.459 364 A N 1.744 124.569 122.820 0.008 0.000 1.940 364 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 364 A C 2.059 179.677 177.584 0.057 0.000 1.176 364 A CA 1.556 53.602 52.037 0.015 0.000 0.631 364 A CB -0.733 18.279 19.000 0.019 0.000 0.814 364 A HN 0.704 nan 8.150 nan 0.000 0.446 365 I N -3.512 117.009 120.570 -0.082 0.000 3.956 365 I HA 0.110 4.280 4.170 -0.000 0.000 0.333 365 I C 1.765 177.860 176.117 -0.038 0.000 1.302 365 I CA 0.561 61.782 61.300 -0.131 0.000 1.122 365 I CB -0.341 37.391 38.000 -0.447 0.000 1.013 365 I HN 0.438 nan 8.210 nan 0.000 0.405 366 H N -0.042 118.996 119.070 -0.053 0.000 2.546 366 H HA 0.050 4.606 4.556 -0.000 0.000 0.277 366 H C 0.063 175.260 175.328 -0.218 0.000 1.004 366 H CA 0.782 56.807 56.048 -0.037 0.000 1.231 366 H CB -0.167 29.602 29.762 0.011 0.000 1.382 366 H HN 0.387 nan 8.280 nan 0.000 0.580 367 D N 1.035 120.947 120.400 -0.813 0.000 2.563 367 D HA 0.106 4.745 4.640 -0.000 0.000 0.237 367 D C -0.021 175.842 176.300 -0.728 0.000 1.282 367 D CA -0.260 53.179 54.000 -0.936 0.000 0.816 367 D CB 1.107 41.681 40.800 -0.377 0.000 1.066 367 D HN 0.118 nan 8.370 nan 0.000 0.501 368 V N 1.438 120.868 119.914 -0.806 0.000 2.763 368 V HA 0.015 4.135 4.120 -0.000 0.000 0.306 368 V C 0.578 176.434 176.094 -0.397 0.000 1.059 368 V CA 0.619 62.251 62.300 -1.113 0.000 1.138 368 V CB 0.871 32.213 31.823 -0.801 0.000 0.940 368 V HN 0.334 nan 8.190 nan 0.000 0.489 369 D N 3.062 123.215 120.400 -0.413 0.000 2.800 369 D HA -0.217 4.423 4.640 -0.000 0.000 0.232 369 D C 0.029 176.206 176.300 -0.205 0.000 1.137 369 D CA 1.177 55.058 54.000 -0.198 0.000 0.718 369 D CB -1.477 39.394 40.800 0.119 0.000 1.084 369 D HN 0.858 nan 8.370 nan 0.000 0.432 370 H N -0.053 118.823 119.070 -0.322 0.000 2.767 370 H HA 0.188 4.744 4.556 -0.000 0.000 0.316 370 H C -1.538 173.670 175.328 -0.200 0.000 1.059 370 H CA -0.703 55.275 56.048 -0.116 0.000 1.461 370 H CB 1.384 31.103 29.762 -0.072 0.000 1.475 370 H HN 0.130 nan 8.280 nan 0.000 0.531 371 P HA 0.097 nan 4.420 nan 0.000 0.245 371 P C 0.611 178.056 177.300 0.242 0.000 1.206 371 P CA 1.131 64.325 63.100 0.156 0.000 0.781 371 P CB 0.691 32.428 31.700 0.062 0.000 0.994 372 G N -0.307 108.755 108.800 0.437 0.000 2.141 372 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.231 372 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.231 372 G C 0.017 175.040 174.900 0.205 0.000 0.984 372 G CA 0.027 45.353 45.100 0.378 0.000 0.660 372 G HN 0.536 nan 8.290 nan 0.000 0.525 373 V N -1.930 118.057 119.914 0.123 0.000 3.126 373 V HA 0.977 5.096 4.120 -0.000 0.000 0.314 373 V C 0.569 176.703 176.094 0.068 0.000 1.138 373 V CA -0.134 62.118 62.300 -0.079 0.000 1.034 373 V CB 1.576 33.070 31.823 -0.548 0.000 1.075 373 V HN 1.304 nan 8.190 nan 0.000 0.442 374 S N 0.813 116.538 115.700 0.041 0.000 2.652 374 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 374 S C 0.722 175.363 174.600 0.068 0.000 1.243 374 S CA -0.346 57.886 58.200 0.052 0.000 0.999 374 S CB 0.761 63.945 63.200 -0.027 0.000 0.973 374 S HN 0.775 nan 8.310 nan 0.000 0.544 375 N N 0.778 119.486 118.700 0.012 0.000 2.094 375 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 375 N C 1.675 177.191 175.510 0.011 0.000 1.023 375 N CA 1.547 54.594 53.050 -0.005 0.000 0.857 375 N CB -0.659 37.809 38.487 -0.031 0.000 1.013 375 N HN 0.730 nan 8.380 nan 0.000 0.426 376 Q N -0.142 119.661 119.800 0.004 0.000 2.123 376 Q HA 0.040 4.380 4.340 -0.000 0.000 0.199 376 Q C 1.811 177.826 176.000 0.025 0.000 0.966 376 Q CA 0.841 56.640 55.803 -0.007 0.000 0.845 376 Q CB -0.525 28.189 28.738 -0.041 0.000 0.907 376 Q HN 0.389 nan 8.270 nan 0.000 0.439 377 F N 0.099 120.012 119.950 -0.061 0.000 2.046 377 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 377 F C 1.614 177.392 175.800 -0.037 0.000 1.123 377 F CA 1.604 59.579 58.000 -0.042 0.000 1.199 377 F CB -0.304 38.678 39.000 -0.031 0.000 0.972 377 F HN 0.094 nan 8.300 nan 0.000 0.474 378 L N 0.051 121.368 121.223 0.156 0.000 2.043 378 L HA -0.294 4.046 4.340 -0.000 0.000 0.212 378 L C 2.485 179.302 176.870 -0.087 0.000 1.075 378 L CA 1.718 56.577 54.840 0.032 0.000 0.752 378 L CB -0.727 41.367 42.059 0.058 0.000 0.891 378 L HN 0.274 nan 8.230 nan 0.000 0.432 379 I N -0.469 120.059 120.570 -0.069 0.000 2.286 379 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 379 I C 1.987 178.035 176.117 -0.116 0.000 1.104 379 I CA 0.943 62.198 61.300 -0.075 0.000 1.397 379 I CB -0.304 37.667 38.000 -0.048 0.000 1.072 379 I HN 0.303 nan 8.210 nan 0.000 0.417 380 N N 0.261 118.866 118.700 -0.158 0.000 2.396 380 N HA -0.107 4.632 4.740 -0.000 0.000 0.180 380 N C 1.634 177.005 175.510 -0.232 0.000 1.028 380 N CA 1.665 54.610 53.050 -0.174 0.000 0.893 380 N CB -0.355 38.030 38.487 -0.171 0.000 0.967 380 N HN 0.424 nan 8.380 nan 0.000 0.440 381 T N -2.834 111.515 114.554 -0.342 0.000 3.122 381 T HA 0.152 4.502 4.350 -0.000 0.000 0.250 381 T C 0.177 174.760 174.700 -0.195 0.000 1.067 381 T CA -0.403 61.496 62.100 -0.334 0.000 0.966 381 T CB -0.028 68.496 68.868 -0.574 0.000 1.002 381 T HN -0.046 nan 8.240 nan 0.000 0.542 382 N N 1.934 120.545 118.700 -0.149 0.000 2.754 382 N HA -0.149 4.591 4.740 -0.000 0.000 0.248 382 N C -0.010 175.451 175.510 -0.081 0.000 1.093 382 N CA 1.013 54.006 53.050 -0.096 0.000 0.699 382 N CB -2.022 36.417 38.487 -0.078 0.000 1.016 382 N HN 0.916 nan 8.380 nan 0.000 0.552 383 S N -1.677 113.971 115.700 -0.087 0.000 2.568 383 S HA 0.395 4.865 4.470 -0.000 0.000 0.282 383 S C 1.722 176.292 174.600 -0.051 0.000 1.338 383 S CA 0.353 58.519 58.200 -0.057 0.000 1.045 383 S CB 1.279 64.456 63.200 -0.039 0.000 0.873 383 S HN 0.457 nan 8.310 nan 0.000 0.516 384 E N 1.834 122.005 120.200 -0.048 0.000 2.160 384 E HA -0.090 4.259 4.350 -0.000 0.000 0.195 384 E C 1.765 178.321 176.600 -0.075 0.000 0.991 384 E CA 1.629 57.995 56.400 -0.057 0.000 0.810 384 E CB -0.853 28.817 29.700 -0.049 0.000 0.742 384 E HN 0.742 nan 8.360 nan 0.000 0.466 385 L N -0.593 120.590 121.223 -0.066 0.000 2.056 385 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 385 L C 3.110 179.991 176.870 0.018 0.000 1.078 385 L CA 1.076 55.888 54.840 -0.046 0.000 0.749 385 L CB -0.276 41.740 42.059 -0.071 0.000 0.901 385 L HN 0.461 nan 8.230 nan 0.000 0.433 386 A N -0.464 122.355 122.820 -0.002 0.000 1.972 386 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 386 A C 2.168 179.753 177.584 0.002 0.000 1.169 386 A CA 1.434 53.479 52.037 0.013 0.000 0.635 386 A CB -0.509 18.480 19.000 -0.018 0.000 0.810 386 A HN 0.342 nan 8.150 nan 0.000 0.446 387 L N -1.607 119.595 121.223 -0.035 0.000 2.023 387 L HA -0.083 4.256 4.340 -0.000 0.000 0.205 387 L C 2.503 179.323 176.870 -0.083 0.000 1.073 387 L CA 2.150 56.959 54.840 -0.051 0.000 0.745 387 L CB -0.386 41.638 42.059 -0.059 0.000 0.900 387 L HN 0.425 nan 8.230 nan 0.000 0.435 388 M N -1.035 118.472 119.600 -0.155 0.000 2.103 388 M HA -0.306 4.174 4.480 -0.000 0.000 0.255 388 M C 0.981 177.090 176.300 -0.318 0.000 1.074 388 M CA 2.102 57.203 55.300 -0.332 0.000 1.090 388 M CB -0.360 31.881 32.600 -0.598 0.000 1.325 388 M HN 0.316 nan 8.290 nan 0.000 0.403 389 Y N -1.002 119.286 120.300 -0.020 0.000 2.675 389 Y HA 0.367 4.917 4.550 -0.000 0.000 0.248 389 Y C 0.434 176.322 175.900 -0.021 0.000 1.161 389 Y CA -0.694 57.396 58.100 -0.017 0.000 1.203 389 Y CB 0.184 38.633 38.460 -0.019 0.000 1.262 389 Y HN 0.316 nan 8.280 nan 0.000 0.544 390 N N 1.124 119.884 118.700 0.100 0.000 3.087 390 N HA -0.168 4.572 4.740 -0.000 0.000 0.246 390 N C -0.758 174.777 175.510 0.041 0.000 1.135 390 N CA 0.973 54.050 53.050 0.046 0.000 0.733 390 N CB -1.175 37.339 38.487 0.045 0.000 1.096 390 N HN 0.418 nan 8.380 nan 0.000 0.552 391 D N -1.989 118.437 120.400 0.042 0.000 3.059 391 D HA -0.157 4.483 4.640 -0.000 0.000 0.213 391 D C -0.671 175.637 176.300 0.014 0.000 1.144 391 D CA 1.732 55.744 54.000 0.019 0.000 0.975 391 D CB -1.458 39.342 40.800 0.000 0.000 1.125 391 D HN 0.483 nan 8.370 nan 0.000 0.412 392 S N -0.370 115.347 115.700 0.028 0.000 2.474 392 S HA 0.461 4.931 4.470 -0.000 0.000 0.321 392 S C 0.412 174.998 174.600 -0.024 0.000 1.080 392 S CA -0.402 57.801 58.200 0.005 0.000 1.106 392 S CB 2.050 65.258 63.200 0.014 0.000 0.984 392 S HN 0.154 nan 8.310 nan 0.000 0.464 393 S N 1.283 116.959 115.700 -0.040 0.000 3.559 393 S HA -0.144 4.326 4.470 -0.000 0.000 0.369 393 S C 1.396 175.909 174.600 -0.145 0.000 0.987 393 S CA 0.451 58.608 58.200 -0.072 0.000 1.187 393 S CB -1.702 61.459 63.200 -0.065 0.000 0.914 393 S HN 0.640 nan 8.310 nan 0.000 0.480 394 V N 0.608 120.460 119.914 -0.104 0.000 2.231 394 V HA -0.283 3.837 4.120 -0.000 0.000 0.250 394 V C 2.254 178.205 176.094 -0.238 0.000 1.058 394 V CA 2.616 64.853 62.300 -0.105 0.000 1.022 394 V CB -0.487 31.327 31.823 -0.015 0.000 0.640 394 V HN 0.691 nan 8.190 nan 0.000 0.445 395 L N -0.670 120.410 121.223 -0.238 0.000 2.093 395 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 395 L C 2.612 179.051 176.870 -0.718 0.000 1.085 395 L CA 1.403 55.979 54.840 -0.440 0.000 0.755 395 L CB -0.485 41.377 42.059 -0.329 0.000 0.904 395 L HN 0.354 nan 8.230 nan 0.000 0.435 396 E N -0.200 119.803 120.200 -0.329 0.000 2.072 396 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 396 E C 1.960 178.437 176.600 -0.206 0.000 0.985 396 E CA 0.753 57.076 56.400 -0.128 0.000 0.801 396 E CB -0.214 29.496 29.700 0.015 0.000 0.750 396 E HN 0.336 nan 8.360 nan 0.000 0.452 397 N N 0.075 118.555 118.700 -0.366 0.000 2.104 397 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 397 N C 1.785 177.025 175.510 -0.451 0.000 1.024 397 N CA 1.259 53.998 53.050 -0.517 0.000 0.853 397 N CB -0.248 37.589 38.487 -1.083 0.000 1.008 397 N HN 0.260 nan 8.380 nan 0.000 0.424 398 H N 0.592 119.323 119.070 -0.564 0.000 2.387 398 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 398 H C 1.799 177.046 175.328 -0.134 0.000 1.090 398 H CA 1.713 57.612 56.048 -0.249 0.000 1.332 398 H CB 0.020 29.652 29.762 -0.218 0.000 1.386 398 H HN 0.309 nan 8.280 nan 0.000 0.516 399 H N -0.257 118.743 119.070 -0.116 0.000 2.363 399 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 399 H C 2.615 177.885 175.328 -0.096 0.000 1.074 399 H CA 1.260 57.222 56.048 -0.143 0.000 1.354 399 H CB -0.518 29.197 29.762 -0.079 0.000 1.397 399 H HN 0.338 nan 8.280 nan 0.000 0.516 400 L N 0.330 121.615 121.223 0.104 0.000 2.012 400 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 400 L C 2.860 179.881 176.870 0.251 0.000 1.073 400 L CA 1.215 56.184 54.840 0.214 0.000 0.748 400 L CB -0.554 41.629 42.059 0.207 0.000 0.891 400 L HN 0.233 nan 8.230 nan 0.000 0.431 401 A N -0.639 122.234 122.820 0.088 0.000 1.908 401 A HA -0.162 4.157 4.320 -0.000 0.000 0.218 401 A C 2.295 179.907 177.584 0.048 0.000 1.181 401 A CA 2.003 54.096 52.037 0.093 0.000 0.627 401 A CB -0.819 18.235 19.000 0.089 0.000 0.818 401 A HN 0.225 nan 8.150 nan 0.000 0.445 402 V N -0.299 119.547 119.914 -0.112 0.000 2.379 402 V HA -0.104 4.016 4.120 -0.000 0.000 0.245 402 V C 2.830 178.881 176.094 -0.072 0.000 1.044 402 V CA 1.761 63.967 62.300 -0.156 0.000 1.036 402 V CB -1.420 30.228 31.823 -0.292 0.000 0.664 402 V HN 0.603 nan 8.190 nan 0.000 0.453 403 G N -0.541 108.231 108.800 -0.047 0.000 2.440 403 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.218 403 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.218 403 G C 1.482 176.441 174.900 0.098 0.000 1.154 403 G CA 0.900 45.974 45.100 -0.043 0.000 0.767 403 G HN 0.459 nan 8.290 nan 0.000 0.552 404 F N 0.845 120.912 119.950 0.194 0.000 2.259 404 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 404 F C 2.550 178.437 175.800 0.146 0.000 1.088 404 F CA 1.420 59.552 58.000 0.220 0.000 1.358 404 F CB -0.037 39.066 39.000 0.171 0.000 1.040 404 F HN 0.104 nan 8.300 nan 0.000 0.505 405 K N 0.818 121.365 120.400 0.245 0.000 2.097 405 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 405 K C 1.885 178.553 176.600 0.113 0.000 1.049 405 K CA 1.123 57.495 56.287 0.140 0.000 0.933 405 K CB -0.298 32.240 32.500 0.064 0.000 0.717 405 K HN 0.261 nan 8.250 nan 0.000 0.442 406 L N 0.932 122.219 121.223 0.107 0.000 2.265 406 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 406 L C 1.955 178.982 176.870 0.262 0.000 1.117 406 L CA 0.633 55.542 54.840 0.115 0.000 0.782 406 L CB -0.287 41.780 42.059 0.014 0.000 0.914 406 L HN 0.247 nan 8.230 nan 0.000 0.441 407 L N -0.749 120.628 121.223 0.256 0.000 2.362 407 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 407 L C 2.187 179.112 176.870 0.092 0.000 1.134 407 L CA 0.908 55.815 54.840 0.111 0.000 0.807 407 L CB -0.309 41.784 42.059 0.058 0.000 0.927 407 L HN 0.374 nan 8.230 nan 0.000 0.447 408 Q N -0.734 119.132 119.800 0.109 0.000 2.392 408 Q HA 0.072 4.412 4.340 -0.000 0.000 0.203 408 Q C 0.281 176.323 176.000 0.070 0.000 0.917 408 Q CA -0.054 55.797 55.803 0.081 0.000 0.939 408 Q CB 0.407 29.193 28.738 0.080 0.000 1.063 408 Q HN 0.492 nan 8.270 nan 0.000 0.516 409 E N 1.697 121.946 120.200 0.082 0.000 2.410 409 E HA -0.024 4.326 4.350 -0.000 0.000 0.255 409 E C -0.140 176.495 176.600 0.060 0.000 1.194 409 E CA -0.113 56.329 56.400 0.070 0.000 0.955 409 E CB 0.499 30.245 29.700 0.077 0.000 0.988 409 E HN 0.018 nan 8.360 nan 0.000 0.461 410 E N 1.751 121.981 120.200 0.049 0.000 2.498 410 E HA -0.165 4.185 4.350 -0.000 0.000 0.252 410 E C -0.107 176.517 176.600 0.040 0.000 1.025 410 E CA 0.669 57.093 56.400 0.039 0.000 0.938 410 E CB -0.509 29.211 29.700 0.033 0.000 0.947 410 E HN 0.643 nan 8.360 nan 0.000 0.478 411 N N 2.913 121.634 118.700 0.034 0.000 2.776 411 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 411 N C -0.490 175.043 175.510 0.038 0.000 1.111 411 N CA 0.542 53.609 53.050 0.029 0.000 0.711 411 N CB -1.248 37.254 38.487 0.025 0.000 1.065 411 N HN 0.577 nan 8.380 nan 0.000 0.556 412 C N -0.714 118.615 119.300 0.048 0.000 3.403 412 C HA 0.149 4.609 4.460 -0.000 0.000 0.317 412 C C 0.727 175.693 174.990 -0.040 0.000 1.346 412 C CA -0.309 58.762 59.018 0.089 0.000 1.743 412 C CB -0.271 27.583 27.740 0.190 0.000 2.308 412 C HN 0.425 nan 8.230 nan 0.000 0.675 413 D N 2.361 122.722 120.400 -0.066 0.000 2.489 413 D HA 0.085 4.725 4.640 -0.000 0.000 0.237 413 D C 1.310 177.470 176.300 -0.234 0.000 1.212 413 D CA -0.090 53.824 54.000 -0.144 0.000 1.058 413 D CB -0.181 40.596 40.800 -0.039 0.000 1.098 413 D HN 0.622 nan 8.370 nan 0.000 0.509 414 I N -1.277 118.997 120.570 -0.494 0.000 3.083 414 I HA -0.060 4.110 4.170 -0.000 0.000 0.273 414 I C 0.481 176.303 176.117 -0.493 0.000 1.297 414 I CA 0.742 61.723 61.300 -0.532 0.000 1.452 414 I CB -0.310 37.259 38.000 -0.718 0.000 1.078 414 I HN -0.013 nan 8.210 nan 0.000 0.484 415 F N 1.891 121.731 119.950 -0.183 0.000 2.647 415 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 415 F C 2.225 177.984 175.800 -0.069 0.000 1.106 415 F CA -0.608 57.301 58.000 -0.151 0.000 1.313 415 F CB -0.678 38.200 39.000 -0.203 0.000 1.007 415 F HN 0.241 nan 8.300 nan 0.000 0.536 416 Q N -0.217 119.629 119.800 0.076 0.000 2.170 416 Q HA -0.151 4.189 4.340 -0.000 0.000 0.203 416 Q C 0.843 176.886 176.000 0.073 0.000 0.976 416 Q CA 1.669 57.510 55.803 0.063 0.000 0.858 416 Q CB -0.310 28.446 28.738 0.030 0.000 0.907 416 Q HN 0.190 nan 8.270 nan 0.000 0.433 417 N N 0.004 118.758 118.700 0.090 0.000 2.280 417 N HA 0.154 4.894 4.740 -0.000 0.000 0.192 417 N C -0.471 175.112 175.510 0.123 0.000 1.109 417 N CA -0.032 53.075 53.050 0.095 0.000 0.855 417 N CB 0.345 38.889 38.487 0.094 0.000 0.974 417 N HN 0.134 nan 8.380 nan 0.000 0.482 418 L N 1.204 122.509 121.223 0.136 0.000 2.467 418 L HA 0.060 4.400 4.340 -0.000 0.000 0.270 418 L C 1.507 178.422 176.870 0.075 0.000 1.205 418 L CA 0.242 55.155 54.840 0.122 0.000 0.828 418 L CB 0.297 42.386 42.059 0.050 0.000 1.101 418 L HN 0.126 nan 8.230 nan 0.000 0.479 419 T N -1.393 113.202 114.554 0.068 0.000 2.754 419 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 419 T C 1.060 175.769 174.700 0.014 0.000 0.997 419 T CA -0.551 61.573 62.100 0.041 0.000 0.982 419 T CB 0.677 69.570 68.868 0.042 0.000 1.027 419 T HN 0.492 nan 8.240 nan 0.000 0.529 420 K N 0.284 120.688 120.400 0.007 0.000 2.057 420 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 420 K C 2.241 178.829 176.600 -0.021 0.000 1.050 420 K CA 1.183 57.465 56.287 -0.008 0.000 0.935 420 K CB -0.249 32.248 32.500 -0.005 0.000 0.715 420 K HN 0.576 nan 8.250 nan 0.000 0.439 421 K N 0.519 120.912 120.400 -0.012 0.000 2.097 421 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 421 K C 2.267 178.850 176.600 -0.028 0.000 1.049 421 K CA 1.428 57.704 56.287 -0.018 0.000 0.933 421 K CB -0.007 32.490 32.500 -0.004 0.000 0.717 421 K HN 0.243 nan 8.250 nan 0.000 0.442 422 Q N 0.037 119.824 119.800 -0.021 0.000 2.079 422 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 422 Q C 2.153 178.079 176.000 -0.124 0.000 0.974 422 Q CA 1.147 56.922 55.803 -0.047 0.000 0.840 422 Q CB 0.036 28.769 28.738 -0.008 0.000 0.898 422 Q HN 0.212 nan 8.270 nan 0.000 0.430 423 R N 0.390 120.821 120.500 -0.115 0.000 2.075 423 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 423 R C 2.243 178.457 176.300 -0.143 0.000 1.126 423 R CA 1.483 57.487 56.100 -0.160 0.000 0.963 423 R CB 0.006 30.252 30.300 -0.090 0.000 0.858 423 R HN 0.329 nan 8.270 nan 0.000 0.435 424 Q N -0.674 119.066 119.800 -0.099 0.000 2.119 424 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 424 Q C 2.142 178.088 176.000 -0.091 0.000 0.972 424 Q CA 1.515 57.262 55.803 -0.093 0.000 0.847 424 Q CB -0.039 28.655 28.738 -0.074 0.000 0.903 424 Q HN 0.158 nan 8.270 nan 0.000 0.433 425 S N 0.513 116.164 115.700 -0.082 0.000 2.345 425 S HA -0.112 4.357 4.470 -0.000 0.000 0.219 425 S C 1.835 176.408 174.600 -0.045 0.000 1.031 425 S CA 0.631 58.799 58.200 -0.054 0.000 0.984 425 S CB -0.196 62.987 63.200 -0.028 0.000 0.874 425 S HN 0.302 nan 8.310 nan 0.000 0.451 426 L N 2.298 123.453 121.223 -0.114 0.000 1.971 426 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 426 L C 2.531 179.366 176.870 -0.059 0.000 1.072 426 L CA 2.451 57.194 54.840 -0.162 0.000 0.758 426 L CB -0.827 40.979 42.059 -0.420 0.000 0.889 426 L HN 0.351 nan 8.230 nan 0.000 0.433 427 R N -0.256 120.196 120.500 -0.080 0.000 2.094 427 R HA -0.278 4.062 4.340 -0.000 0.000 0.239 427 R C 2.494 178.788 176.300 -0.010 0.000 1.137 427 R CA 2.362 58.443 56.100 -0.032 0.000 0.943 427 R CB -0.424 29.751 30.300 -0.208 0.000 0.850 427 R HN 0.435 nan 8.270 nan 0.000 0.433 428 K N -0.070 120.313 120.400 -0.028 0.000 2.063 428 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 428 K C 2.110 178.769 176.600 0.097 0.000 1.048 428 K CA 1.956 58.248 56.287 0.009 0.000 0.928 428 K CB -0.058 32.427 32.500 -0.026 0.000 0.713 428 K HN 0.265 nan 8.250 nan 0.000 0.442 429 M N 0.144 119.817 119.600 0.122 0.000 2.132 429 M HA -0.144 4.335 4.480 -0.000 0.000 0.263 429 M C 2.143 178.522 176.300 0.132 0.000 1.065 429 M CA 1.168 56.557 55.300 0.149 0.000 1.122 429 M CB -0.010 32.660 32.600 0.117 0.000 1.365 429 M HN 0.003 nan 8.290 nan 0.000 0.411 430 V N 0.698 120.719 119.914 0.179 0.000 2.307 430 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 430 V C 2.211 178.449 176.094 0.239 0.000 1.045 430 V CA 1.603 64.053 62.300 0.251 0.000 1.024 430 V CB -0.502 31.593 31.823 0.455 0.000 0.651 430 V HN 0.407 nan 8.190 nan 0.000 0.449 431 I N 0.232 120.941 120.570 0.231 0.000 2.151 431 I HA -0.289 3.880 4.170 -0.000 0.000 0.243 431 I C 2.298 178.480 176.117 0.108 0.000 1.080 431 I CA 1.845 63.237 61.300 0.153 0.000 1.339 431 I CB -0.518 37.518 38.000 0.061 0.000 1.039 431 I HN 0.314 nan 8.210 nan 0.000 0.409 432 D N 0.681 121.142 120.400 0.102 0.000 2.178 432 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 432 D C 2.169 178.508 176.300 0.064 0.000 0.980 432 D CA 1.278 55.328 54.000 0.084 0.000 0.842 432 D CB -0.077 40.789 40.800 0.109 0.000 0.948 432 D HN 0.367 nan 8.370 nan 0.000 0.472 433 I N -0.214 120.400 120.570 0.073 0.000 2.277 433 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 433 I C 2.341 178.502 176.117 0.073 0.000 1.094 433 I CA 0.432 61.763 61.300 0.052 0.000 1.393 433 I CB -0.019 38.003 38.000 0.037 0.000 1.078 433 I HN -0.146 nan 8.210 nan 0.000 0.417 434 V N 1.074 121.053 119.914 0.108 0.000 2.427 434 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 434 V C 2.370 178.540 176.094 0.126 0.000 1.051 434 V CA 1.452 63.837 62.300 0.142 0.000 1.048 434 V CB -0.497 31.428 31.823 0.171 0.000 0.666 434 V HN 0.366 nan 8.190 nan 0.000 0.456 435 L N 0.347 121.621 121.223 0.086 0.000 2.127 435 L HA -0.150 4.189 4.340 -0.000 0.000 0.211 435 L C 2.518 179.416 176.870 0.046 0.000 1.089 435 L CA 1.501 56.373 54.840 0.053 0.000 0.757 435 L CB -0.688 41.390 42.059 0.032 0.000 0.899 435 L HN 0.388 nan 8.230 nan 0.000 0.434 436 A N -0.424 122.421 122.820 0.042 0.000 2.239 436 A HA -0.090 4.229 4.320 -0.000 0.000 0.209 436 A C 2.089 179.684 177.584 0.020 0.000 1.171 436 A CA 1.401 53.440 52.037 0.004 0.000 0.768 436 A CB -0.660 18.333 19.000 -0.012 0.000 0.790 436 A HN 0.513 nan 8.150 nan 0.000 0.478 437 T N -3.121 111.501 114.554 0.113 0.000 3.107 437 T HA 0.066 4.415 4.350 -0.000 0.000 0.249 437 T C 0.380 175.215 174.700 0.225 0.000 1.096 437 T CA 0.188 62.423 62.100 0.225 0.000 1.012 437 T CB -0.300 68.748 68.868 0.300 0.000 0.977 437 T HN 0.236 nan 8.240 nan 0.000 0.527 438 D N 1.925 122.406 120.400 0.134 0.000 2.389 438 D HA 0.028 4.668 4.640 -0.000 0.000 0.263 438 D C 1.247 177.609 176.300 0.104 0.000 1.255 438 D CA -0.202 53.856 54.000 0.097 0.000 0.914 438 D CB 0.615 41.442 40.800 0.044 0.000 1.116 438 D HN 0.040 nan 8.370 nan 0.000 0.502 439 M N 2.508 122.185 119.600 0.129 0.000 2.213 439 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 439 M C 2.119 178.501 176.300 0.137 0.000 1.062 439 M CA 0.889 56.297 55.300 0.181 0.000 1.105 439 M CB -1.321 31.277 32.600 -0.004 0.000 1.385 439 M HN 0.498 nan 8.290 nan 0.000 0.417 440 S N 0.041 115.758 115.700 0.029 0.000 2.442 440 S HA -0.093 4.377 4.470 -0.000 0.000 0.236 440 S C 1.473 176.119 174.600 0.077 0.000 1.007 440 S CA 0.733 58.950 58.200 0.028 0.000 0.965 440 S CB -0.252 62.936 63.200 -0.021 0.000 0.773 440 S HN 0.313 nan 8.310 nan 0.000 0.504 441 K N 0.883 121.321 120.400 0.064 0.000 2.458 441 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 441 K C 1.316 177.933 176.600 0.027 0.000 1.024 441 K CA 0.544 56.848 56.287 0.029 0.000 1.108 441 K CB -0.768 31.722 32.500 -0.017 0.000 0.846 441 K HN 0.738 nan 8.250 nan 0.000 0.518 442 H N 1.375 120.472 119.070 0.045 0.000 2.319 442 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 442 H C 1.768 177.144 175.328 0.081 0.000 1.092 442 H CA 1.886 57.981 56.048 0.078 0.000 1.302 442 H CB 0.204 30.191 29.762 0.375 0.000 1.373 442 H HN -0.088 nan 8.280 nan 0.000 0.497 443 M N 0.476 120.100 119.600 0.039 0.000 2.159 443 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 443 M C 1.736 177.985 176.300 -0.084 0.000 1.063 443 M CA 1.104 56.376 55.300 -0.048 0.000 1.110 443 M CB -0.762 31.898 32.600 0.099 0.000 1.374 443 M HN 0.434 nan 8.290 nan 0.000 0.411 444 N N 0.591 119.263 118.700 -0.046 0.000 2.106 444 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 444 N C 1.828 177.297 175.510 -0.070 0.000 1.029 444 N CA 0.951 53.977 53.050 -0.042 0.000 0.848 444 N CB -0.597 37.877 38.487 -0.020 0.000 1.007 444 N HN 0.202 nan 8.380 nan 0.000 0.423 445 L N 0.943 122.102 121.223 -0.106 0.000 2.042 445 L HA -0.102 4.237 4.340 -0.000 0.000 0.210 445 L C 2.097 178.900 176.870 -0.113 0.000 1.076 445 L CA 1.144 55.913 54.840 -0.118 0.000 0.749 445 L CB -0.575 41.369 42.059 -0.191 0.000 0.893 445 L HN 0.111 nan 8.230 nan 0.000 0.432 446 L N -0.883 120.227 121.223 -0.190 0.000 2.072 446 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 446 L C 2.475 179.295 176.870 -0.083 0.000 1.079 446 L CA 1.905 56.648 54.840 -0.161 0.000 0.752 446 L CB -0.992 40.885 42.059 -0.303 0.000 0.906 446 L HN 0.220 nan 8.230 nan 0.000 0.436 447 A N -0.707 122.068 122.820 -0.074 0.000 1.933 447 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 447 A C 1.905 179.474 177.584 -0.025 0.000 1.175 447 A CA 1.915 53.931 52.037 -0.035 0.000 0.628 447 A CB -0.724 18.262 19.000 -0.022 0.000 0.814 447 A HN 0.548 nan 8.150 nan 0.000 0.444 448 D N -0.718 119.665 120.400 -0.029 0.000 2.234 448 D HA -0.041 4.598 4.640 -0.000 0.000 0.205 448 D C 1.733 178.025 176.300 -0.013 0.000 0.962 448 D CA 0.680 54.669 54.000 -0.018 0.000 0.855 448 D CB -0.190 40.600 40.800 -0.017 0.000 0.951 448 D HN 0.378 nan 8.370 nan 0.000 0.500 449 L N 1.191 122.406 121.223 -0.014 0.000 2.109 449 L HA -0.054 4.285 4.340 -0.000 0.000 0.207 449 L C 1.919 178.784 176.870 -0.009 0.000 1.086 449 L CA 1.565 56.405 54.840 0.001 0.000 0.760 449 L CB -0.163 41.911 42.059 0.026 0.000 0.910 449 L HN -0.213 nan 8.230 nan 0.000 0.437 450 K N -1.134 119.258 120.400 -0.012 0.000 2.063 450 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 450 K C 1.874 178.464 176.600 -0.017 0.000 1.048 450 K CA 1.976 58.255 56.287 -0.013 0.000 0.928 450 K CB -0.426 32.069 32.500 -0.009 0.000 0.713 450 K HN 0.380 nan 8.250 nan 0.000 0.442 451 T N 1.642 116.187 114.554 -0.015 0.000 2.720 451 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 451 T C 1.720 176.408 174.700 -0.019 0.000 1.037 451 T CA 1.546 63.637 62.100 -0.015 0.000 1.144 451 T CB -0.105 68.757 68.868 -0.010 0.000 0.864 451 T HN 0.310 nan 8.240 nan 0.000 0.444 452 M N 0.856 120.444 119.600 -0.021 0.000 2.200 452 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 452 M C 2.037 178.312 176.300 -0.042 0.000 1.066 452 M CA 1.281 56.564 55.300 -0.028 0.000 1.127 452 M CB -0.184 32.402 32.600 -0.023 0.000 1.379 452 M HN 0.047 nan 8.290 nan 0.000 0.420 453 V N 1.163 121.050 119.914 -0.046 0.000 2.427 453 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 453 V C 1.943 178.005 176.094 -0.053 0.000 1.051 453 V CA 2.032 64.295 62.300 -0.061 0.000 1.048 453 V CB -0.834 30.952 31.823 -0.062 0.000 0.666 453 V HN 0.548 nan 8.190 nan 0.000 0.456 454 E N 0.349 120.525 120.200 -0.040 0.000 2.204 454 E HA -0.150 4.199 4.350 -0.000 0.000 0.195 454 E C 1.478 178.056 176.600 -0.037 0.000 0.990 454 E CA 1.650 58.028 56.400 -0.036 0.000 0.821 454 E CB -0.085 29.600 29.700 -0.026 0.000 0.750 454 E HN 0.770 nan 8.360 nan 0.000 0.477 455 T N -1.041 113.490 114.554 -0.037 0.000 3.380 455 T HA 0.146 4.496 4.350 -0.000 0.000 0.289 455 T C -0.030 174.644 174.700 -0.042 0.000 1.012 455 T CA -0.743 61.336 62.100 -0.035 0.000 0.944 455 T CB -0.074 68.778 68.868 -0.027 0.000 1.172 455 T HN 0.006 nan 8.240 nan 0.000 0.502 456 K N 1.669 122.038 120.400 -0.053 0.000 2.326 456 K HA 0.347 4.667 4.320 -0.000 0.000 0.275 456 K C -0.498 176.066 176.600 -0.060 0.000 1.018 456 K CA -0.526 55.724 56.287 -0.063 0.000 0.962 456 K CB 0.660 33.111 32.500 -0.081 0.000 0.953 456 K HN -0.095 nan 8.250 nan 0.000 0.475 457 K N 2.501 122.865 120.400 -0.061 0.000 2.164 457 K HA 0.415 4.735 4.320 -0.000 0.000 0.258 457 K C -0.825 175.736 176.600 -0.066 0.000 0.951 457 K CA -0.928 55.325 56.287 -0.057 0.000 0.844 457 K CB 2.156 34.626 32.500 -0.051 0.000 1.099 457 K HN 0.451 nan 8.250 nan 0.000 0.435 458 V N 1.475 121.353 119.914 -0.059 0.000 2.680 458 V HA 0.301 4.421 4.120 -0.000 0.000 0.309 458 V C 0.497 176.559 176.094 -0.053 0.000 1.052 458 V CA -0.778 61.485 62.300 -0.062 0.000 0.908 458 V CB 2.141 33.930 31.823 -0.057 0.000 1.001 458 V HN 1.005 nan 8.190 nan 0.000 0.431 459 T N 1.111 115.631 114.554 -0.056 0.000 2.698 459 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 459 T C 1.230 175.906 174.700 -0.040 0.000 1.007 459 T CA 0.210 62.281 62.100 -0.048 0.000 0.980 459 T CB 0.768 69.604 68.868 -0.052 0.000 1.036 459 T HN 0.489 nan 8.240 nan 0.000 0.526 460 S N 0.360 116.039 115.700 -0.034 0.000 2.428 460 S HA -0.039 4.431 4.470 -0.000 0.000 0.230 460 S C 2.220 176.802 174.600 -0.029 0.000 1.014 460 S CA 0.907 59.090 58.200 -0.029 0.000 0.957 460 S CB -0.572 62.613 63.200 -0.025 0.000 0.784 460 S HN 0.907 nan 8.310 nan 0.000 0.499 461 S N 0.485 116.166 115.700 -0.032 0.000 2.607 461 S HA 0.278 4.748 4.470 -0.000 0.000 0.224 461 S C 1.487 176.066 174.600 -0.035 0.000 0.969 461 S CA 0.693 58.874 58.200 -0.032 0.000 0.927 461 S CB -0.193 62.986 63.200 -0.034 0.000 0.772 461 S HN 0.704 nan 8.310 nan 0.000 0.533 462 G N -0.126 108.651 108.800 -0.039 0.000 2.157 462 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.239 462 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.239 462 G C -0.012 174.857 174.900 -0.052 0.000 0.982 462 G CA 0.018 45.094 45.100 -0.040 0.000 0.650 462 G HN 0.603 nan 8.290 nan 0.000 0.527 463 V N 1.051 120.929 119.914 -0.060 0.000 2.612 463 V HA 0.665 4.785 4.120 -0.000 0.000 0.301 463 V C 0.913 176.951 176.094 -0.094 0.000 1.046 463 V CA -0.828 61.426 62.300 -0.078 0.000 0.946 463 V CB 1.689 33.466 31.823 -0.078 0.000 1.003 463 V HN 0.462 nan 8.190 nan 0.000 0.459 464 L N 4.513 125.666 121.223 -0.117 0.000 2.499 464 L HA 0.165 4.505 4.340 -0.000 0.000 0.273 464 L C -0.344 176.442 176.870 -0.140 0.000 1.195 464 L CA 0.497 55.257 54.840 -0.133 0.000 0.882 464 L CB 0.433 42.395 42.059 -0.162 0.000 1.133 464 L HN 0.579 nan 8.230 nan 0.000 0.483 465 L N 6.839 127.994 121.223 -0.114 0.000 2.255 465 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 465 L C -1.057 175.753 176.870 -0.101 0.000 1.046 465 L CA 0.159 54.937 54.840 -0.104 0.000 0.816 465 L CB 0.480 42.494 42.059 -0.075 0.000 1.197 465 L HN 0.501 nan 8.230 nan 0.000 0.427 466 L N 5.216 126.366 121.223 -0.121 0.000 2.345 466 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 466 L C -0.261 176.569 176.870 -0.067 0.000 0.999 466 L CA -0.466 54.317 54.840 -0.095 0.000 0.849 466 L CB 1.384 43.366 42.059 -0.129 0.000 1.220 466 L HN 0.568 nan 8.230 nan 0.000 0.422 467 D N 0.372 120.751 120.400 -0.035 0.000 2.431 467 D HA 0.072 4.711 4.640 -0.000 0.000 0.213 467 D C -0.065 176.243 176.300 0.013 0.000 1.130 467 D CA -0.176 53.815 54.000 -0.015 0.000 0.834 467 D CB 0.148 40.938 40.800 -0.017 0.000 0.985 467 D HN 0.582 nan 8.370 nan 0.000 0.504 468 N N -2.194 116.522 118.700 0.026 0.000 2.494 468 N HA 0.154 4.894 4.740 -0.000 0.000 0.270 468 N C -0.004 175.563 175.510 0.094 0.000 1.285 468 N CA -1.040 52.050 53.050 0.066 0.000 0.812 468 N CB 0.806 39.328 38.487 0.058 0.000 1.557 468 N HN -0.210 nan 8.380 nan 0.000 0.487 469 Y N 1.222 121.541 120.300 0.033 0.000 2.102 469 Y HA -0.287 4.263 4.550 -0.000 0.000 0.280 469 Y C 2.531 178.460 175.900 0.050 0.000 1.178 469 Y CA 2.650 60.777 58.100 0.045 0.000 1.146 469 Y CB -0.429 38.050 38.460 0.031 0.000 0.968 469 Y HN 0.755 nan 8.280 nan 0.000 0.504 470 S N -0.426 115.325 115.700 0.084 0.000 2.368 470 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 470 S C 1.781 176.342 174.600 -0.064 0.000 1.030 470 S CA 1.873 60.077 58.200 0.007 0.000 0.999 470 S CB -0.533 62.712 63.200 0.074 0.000 0.844 470 S HN 0.595 nan 8.310 nan 0.000 0.459 471 D N 0.817 121.198 120.400 -0.030 0.000 2.149 471 D HA 0.047 4.687 4.640 -0.000 0.000 0.201 471 D C 2.350 178.645 176.300 -0.008 0.000 0.972 471 D CA 0.799 54.788 54.000 -0.018 0.000 0.835 471 D CB -0.283 40.510 40.800 -0.011 0.000 0.966 471 D HN 0.459 nan 8.370 nan 0.000 0.476 472 R N -0.039 120.444 120.500 -0.029 0.000 2.066 472 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 472 R C 2.200 178.495 176.300 -0.008 0.000 1.131 472 R CA 0.671 56.818 56.100 0.078 0.000 0.955 472 R CB -0.273 30.082 30.300 0.091 0.000 0.851 472 R HN 0.115 nan 8.270 nan 0.000 0.432 473 I N 1.023 121.414 120.570 -0.298 0.000 2.439 473 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 473 I C 2.304 178.342 176.117 -0.133 0.000 1.139 473 I CA 1.398 62.506 61.300 -0.320 0.000 1.438 473 I CB -0.219 37.418 38.000 -0.606 0.000 1.085 473 I HN 0.158 nan 8.210 nan 0.000 0.427 474 Q N -0.312 119.436 119.800 -0.086 0.000 2.170 474 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 474 Q C 2.139 178.163 176.000 0.040 0.000 0.976 474 Q CA 1.898 57.690 55.803 -0.018 0.000 0.858 474 Q CB 0.079 28.812 28.738 -0.008 0.000 0.907 474 Q HN 0.436 nan 8.270 nan 0.000 0.433 475 V N 0.600 120.566 119.914 0.085 0.000 2.453 475 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 475 V C 2.135 178.329 176.094 0.166 0.000 1.048 475 V CA 1.220 63.645 62.300 0.207 0.000 1.049 475 V CB -0.300 31.705 31.823 0.303 0.000 0.672 475 V HN 0.363 nan 8.190 nan 0.000 0.457 476 L N -0.743 120.476 121.223 -0.007 0.000 2.156 476 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 476 L C 2.576 179.401 176.870 -0.076 0.000 1.095 476 L CA 1.208 55.965 54.840 -0.140 0.000 0.770 476 L CB -0.506 41.390 42.059 -0.272 0.000 0.914 476 L HN 0.347 nan 8.230 nan 0.000 0.439 477 Q N -0.008 119.769 119.800 -0.038 0.000 2.020 477 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 477 Q C 2.011 178.007 176.000 -0.008 0.000 0.982 477 Q CA 1.479 57.269 55.803 -0.021 0.000 0.838 477 Q CB -0.133 28.593 28.738 -0.019 0.000 0.899 477 Q HN 0.507 nan 8.270 nan 0.000 0.423 478 N N 0.452 119.162 118.700 0.017 0.000 2.223 478 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 478 N C 1.775 177.154 175.510 -0.219 0.000 1.016 478 N CA 1.056 54.114 53.050 0.014 0.000 0.863 478 N CB -0.115 38.451 38.487 0.132 0.000 0.983 478 N HN 0.311 nan 8.380 nan 0.000 0.429 479 M N 0.855 120.293 119.600 -0.269 0.000 2.077 479 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 479 M C 1.838 177.914 176.300 -0.374 0.000 1.070 479 M CA 1.425 56.387 55.300 -0.563 0.000 1.125 479 M CB -0.000 32.454 32.600 -0.243 0.000 1.339 479 M HN -0.161 nan 8.290 nan 0.000 0.409 480 V N 0.075 119.871 119.914 -0.196 0.000 2.515 480 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 480 V C 2.374 178.403 176.094 -0.108 0.000 1.058 480 V CA 2.263 64.473 62.300 -0.151 0.000 1.064 480 V CB -1.329 30.427 31.823 -0.111 0.000 0.675 480 V HN 0.643 nan 8.190 nan 0.000 0.461 481 H N -0.747 118.228 119.070 -0.158 0.000 2.423 481 H HA -0.140 4.416 4.556 -0.000 0.000 0.297 481 H C 2.183 177.430 175.328 -0.135 0.000 1.075 481 H CA 2.076 58.075 56.048 -0.083 0.000 1.342 481 H CB -0.407 29.335 29.762 -0.032 0.000 1.395 481 H HN 0.407 nan 8.280 nan 0.000 0.530 482 C N 0.260 119.309 119.300 -0.418 0.000 2.446 482 C HA 0.084 4.544 4.460 -0.000 0.000 0.277 482 C C 3.086 177.978 174.990 -0.163 0.000 1.275 482 C CA 0.879 59.517 59.018 -0.634 0.000 1.727 482 C CB -1.231 25.712 27.740 -1.327 0.000 2.010 482 C HN 0.793 nan 8.230 nan 0.000 0.486 483 A N 0.401 123.141 122.820 -0.135 0.000 1.908 483 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 483 A C 1.880 179.426 177.584 -0.063 0.000 1.181 483 A CA 2.370 54.396 52.037 -0.019 0.000 0.627 483 A CB -0.664 18.275 19.000 -0.102 0.000 0.818 483 A HN 0.549 nan 8.150 nan 0.000 0.445 484 D N -0.319 120.030 120.400 -0.083 0.000 2.117 484 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 484 D C 1.163 177.529 176.300 0.110 0.000 0.982 484 D CA 0.845 54.864 54.000 0.032 0.000 0.828 484 D CB -0.129 40.733 40.800 0.103 0.000 0.967 484 D HN 0.385 nan 8.370 nan 0.000 0.464 485 L N 0.574 121.814 121.223 0.028 0.000 2.928 485 L HA 0.155 4.495 4.340 -0.000 0.000 0.236 485 L C 1.389 178.386 176.870 0.212 0.000 1.290 485 L CA -0.059 54.845 54.840 0.106 0.000 1.099 485 L CB 0.080 42.108 42.059 -0.051 0.000 1.437 485 L HN 0.010 nan 8.230 nan 0.000 0.493 486 S N -3.203 112.589 115.700 0.154 0.000 2.517 486 S HA -0.016 4.454 4.470 -0.000 0.000 0.214 486 S C 1.279 175.823 174.600 -0.094 0.000 0.991 486 S CA -0.099 58.201 58.200 0.167 0.000 0.906 486 S CB -0.215 63.096 63.200 0.185 0.000 0.789 486 S HN 0.504 nan 8.310 nan 0.000 0.513 487 N N 3.025 121.643 118.700 -0.138 0.000 2.060 487 N HA -0.090 4.650 4.740 -0.000 0.000 0.195 487 N C -1.314 174.000 175.510 -0.327 0.000 1.028 487 N CA 1.742 54.685 53.050 -0.178 0.000 0.861 487 N CB -0.844 37.620 38.487 -0.038 0.000 1.029 487 N HN 0.445 nan 8.380 nan 0.000 0.428 488 P HA -0.034 nan 4.420 nan 0.000 0.233 488 P C 0.976 177.951 177.300 -0.542 0.000 1.167 488 P CA 1.122 63.508 63.100 -1.191 0.000 0.770 488 P CB 0.057 31.294 31.700 -0.772 0.000 0.837 489 T N -5.050 109.299 114.554 -0.341 0.000 3.081 489 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 489 T C 0.910 175.642 174.700 0.053 0.000 1.100 489 T CA -0.014 61.956 62.100 -0.216 0.000 1.038 489 T CB -0.236 68.349 68.868 -0.473 0.000 0.962 489 T HN -0.159 nan 8.240 nan 0.000 0.516 490 K N 2.097 122.489 120.400 -0.012 0.000 2.102 490 K HA 0.411 4.731 4.320 -0.000 0.000 0.244 490 K C -2.697 173.962 176.600 0.099 0.000 1.021 490 K CA -2.659 53.639 56.287 0.019 0.000 0.913 490 K CB -0.032 32.451 32.500 -0.028 0.000 1.062 490 K HN 0.048 nan 8.250 nan 0.000 0.485 491 P HA -0.099 nan 4.420 nan 0.000 0.264 491 P C 0.971 178.337 177.300 0.111 0.000 1.179 491 P CA 0.045 63.201 63.100 0.094 0.000 0.763 491 P CB 0.357 32.108 31.700 0.084 0.000 0.806 492 L N 3.805 125.060 121.223 0.054 0.000 2.034 492 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 492 L C 2.241 179.066 176.870 -0.075 0.000 1.077 492 L CA 2.000 56.828 54.840 -0.021 0.000 0.769 492 L CB -1.123 40.778 42.059 -0.263 0.000 0.890 492 L HN 0.472 nan 8.230 nan 0.000 0.435 493 Q N -0.864 118.884 119.800 -0.086 0.000 2.124 493 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 493 Q C 2.247 178.223 176.000 -0.039 0.000 0.977 493 Q CA 1.957 57.693 55.803 -0.112 0.000 0.850 493 Q CB -0.126 28.561 28.738 -0.085 0.000 0.901 493 Q HN 0.657 nan 8.270 nan 0.000 0.429 494 L N -0.284 120.992 121.223 0.088 0.000 2.023 494 L HA -0.182 4.158 4.340 -0.000 0.000 0.205 494 L C 2.576 179.635 176.870 0.314 0.000 1.073 494 L CA 1.196 56.152 54.840 0.194 0.000 0.745 494 L CB -0.848 41.379 42.059 0.281 0.000 0.900 494 L HN 0.287 nan 8.230 nan 0.000 0.435 495 Y N 1.595 122.043 120.300 0.245 0.000 2.102 495 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 495 Y C 2.785 178.847 175.900 0.271 0.000 1.178 495 Y CA 1.514 59.815 58.100 0.335 0.000 1.146 495 Y CB -0.500 38.114 38.460 0.256 0.000 0.968 495 Y HN 0.077 nan 8.280 nan 0.000 0.504 496 R N 0.019 120.565 120.500 0.077 0.000 2.103 496 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 496 R C 2.199 178.465 176.300 -0.058 0.000 1.142 496 R CA 1.978 58.033 56.100 -0.075 0.000 0.960 496 R CB -0.551 29.609 30.300 -0.234 0.000 0.858 496 R HN 0.572 nan 8.270 nan 0.000 0.439 497 Q N -0.957 118.753 119.800 -0.149 0.000 2.123 497 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 497 Q C 1.964 177.847 176.000 -0.195 0.000 0.966 497 Q CA 1.386 56.975 55.803 -0.356 0.000 0.845 497 Q CB -0.130 28.098 28.738 -0.849 0.000 0.907 497 Q HN 0.433 nan 8.270 nan 0.000 0.439 498 W N 0.370 121.755 121.300 0.142 0.000 2.358 498 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 498 W C 2.388 179.002 176.519 0.159 0.000 1.208 498 W CA 1.129 58.621 57.345 0.245 0.000 1.274 498 W CB -0.223 29.445 29.460 0.347 0.000 1.138 498 W HN 0.080 nan 8.180 nan 0.000 0.515 499 T N -0.036 114.718 114.554 0.333 0.000 2.746 499 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 499 T C 1.029 175.701 174.700 -0.047 0.000 1.039 499 T CA 1.739 63.891 62.100 0.087 0.000 1.142 499 T CB -0.491 68.406 68.868 0.048 0.000 0.866 499 T HN 0.046 nan 8.240 nan 0.000 0.444 500 D N 0.960 121.344 120.400 -0.028 0.000 2.117 500 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 500 D C 2.387 178.624 176.300 -0.105 0.000 0.987 500 D CA 0.932 54.880 54.000 -0.086 0.000 0.829 500 D CB -0.201 40.541 40.800 -0.098 0.000 0.961 500 D HN 0.338 nan 8.370 nan 0.000 0.460 501 R N 0.155 120.633 120.500 -0.036 0.000 2.075 501 R HA 0.051 4.391 4.340 -0.000 0.000 0.232 501 R C 2.506 178.790 176.300 -0.027 0.000 1.126 501 R CA 0.428 56.541 56.100 0.021 0.000 0.963 501 R CB -0.218 30.164 30.300 0.137 0.000 0.858 501 R HN 0.189 nan 8.270 nan 0.000 0.435 502 I N 0.323 120.825 120.570 -0.113 0.000 2.252 502 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 502 I C 1.753 177.345 176.117 -0.876 0.000 1.102 502 I CA 1.029 61.946 61.300 -0.638 0.000 1.385 502 I CB 0.150 37.550 38.000 -1.000 0.000 1.064 502 I HN 0.169 nan 8.210 nan 0.000 0.414 503 M N -0.024 119.153 119.600 -0.705 0.000 2.159 503 M HA -0.229 4.251 4.480 -0.000 0.000 0.263 503 M C 2.103 177.902 176.300 -0.835 0.000 1.063 503 M CA 1.536 56.305 55.300 -0.886 0.000 1.110 503 M CB -1.455 30.683 32.600 -0.771 0.000 1.374 503 M HN 0.310 nan 8.290 nan 0.000 0.411 504 E N 0.260 120.222 120.200 -0.397 0.000 2.051 504 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 504 E C 1.973 178.548 176.600 -0.042 0.000 0.991 504 E CA 1.562 57.885 56.400 -0.128 0.000 0.799 504 E CB 0.004 29.674 29.700 -0.049 0.000 0.748 504 E HN 0.596 nan 8.360 nan 0.000 0.449 505 E N -0.751 119.404 120.200 -0.076 0.000 2.077 505 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 505 E C 1.863 178.572 176.600 0.182 0.000 0.989 505 E CA 1.071 57.501 56.400 0.050 0.000 0.800 505 E CB -0.098 29.626 29.700 0.040 0.000 0.746 505 E HN 0.243 nan 8.360 nan 0.000 0.452 506 F N 0.080 119.951 119.950 -0.132 0.000 2.134 506 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 506 F C 2.114 177.952 175.800 0.064 0.000 1.097 506 F CA 0.800 58.752 58.000 -0.080 0.000 1.264 506 F CB -0.947 37.944 39.000 -0.182 0.000 1.001 506 F HN 0.122 nan 8.300 nan 0.000 0.479 507 F N 0.260 120.301 119.950 0.152 0.000 2.216 507 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 507 F C 2.541 178.353 175.800 0.019 0.000 1.085 507 F CA 0.904 58.932 58.000 0.047 0.000 1.326 507 F CB -1.330 37.672 39.000 0.002 0.000 1.027 507 F HN -0.045 nan 8.300 nan 0.000 0.497 508 R N 0.298 120.929 120.500 0.217 0.000 2.092 508 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 508 R C 2.282 178.611 176.300 0.048 0.000 1.119 508 R CA 1.472 57.639 56.100 0.110 0.000 0.970 508 R CB -0.305 30.049 30.300 0.089 0.000 0.864 508 R HN 0.376 nan 8.270 nan 0.000 0.440 509 Q N -0.733 119.085 119.800 0.031 0.000 2.119 509 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 509 Q C 1.834 177.823 176.000 -0.019 0.000 0.972 509 Q CA 1.661 57.395 55.803 -0.114 0.000 0.847 509 Q CB -0.183 28.453 28.738 -0.170 0.000 0.903 509 Q HN 0.465 nan 8.270 nan 0.000 0.433 510 G N 0.726 109.566 108.800 0.068 0.000 2.418 510 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 510 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 510 G C 0.903 175.839 174.900 0.061 0.000 1.158 510 G CA 1.057 46.206 45.100 0.082 0.000 0.771 510 G HN 0.391 nan 8.290 nan 0.000 0.545 511 D N 0.385 120.813 120.400 0.048 0.000 2.123 511 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 511 D C 2.639 178.978 176.300 0.064 0.000 0.992 511 D CA 0.637 54.660 54.000 0.039 0.000 0.833 511 D CB -0.241 40.579 40.800 0.034 0.000 0.954 511 D HN 0.257 nan 8.370 nan 0.000 0.455 512 R N 0.422 120.965 120.500 0.072 0.000 2.096 512 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 512 R C 2.137 178.561 176.300 0.205 0.000 1.127 512 R CA 0.960 57.136 56.100 0.127 0.000 0.968 512 R CB -0.071 30.288 30.300 0.099 0.000 0.861 512 R HN 0.331 nan 8.270 nan 0.000 0.440 513 E N -0.127 120.204 120.200 0.217 0.000 2.152 513 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 513 E C 2.025 178.692 176.600 0.112 0.000 0.983 513 E CA 0.664 57.186 56.400 0.203 0.000 0.818 513 E CB 0.018 29.836 29.700 0.196 0.000 0.758 513 E HN 0.191 nan 8.360 nan 0.000 0.467 514 R N 1.224 121.778 120.500 0.089 0.000 2.075 514 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 514 R C 1.621 177.956 176.300 0.059 0.000 1.126 514 R CA 1.288 57.426 56.100 0.065 0.000 0.963 514 R CB 0.119 30.453 30.300 0.056 0.000 0.858 514 R HN 0.107 nan 8.270 nan 0.000 0.435 515 E N -0.513 119.726 120.200 0.065 0.000 2.418 515 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 515 E C 1.414 178.044 176.600 0.051 0.000 1.026 515 E CA 0.533 56.967 56.400 0.055 0.000 0.862 515 E CB 0.236 29.971 29.700 0.058 0.000 0.799 515 E HN 0.227 nan 8.360 nan 0.000 0.518 516 R N -0.805 119.729 120.500 0.058 0.000 2.397 516 R HA 0.113 4.453 4.340 -0.000 0.000 0.241 516 R C 0.747 177.061 176.300 0.023 0.000 0.914 516 R CA 0.464 56.588 56.100 0.040 0.000 1.071 516 R CB 1.016 31.344 30.300 0.046 0.000 1.116 516 R HN 0.193 nan 8.270 nan 0.000 0.524 517 G N 1.743 110.561 108.800 0.029 0.000 2.143 517 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.248 517 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.248 517 G C 0.142 175.052 174.900 0.016 0.000 0.991 517 G CA 0.230 45.342 45.100 0.020 0.000 0.689 517 G HN 0.156 nan 8.290 nan 0.000 0.522 518 M N 0.795 120.410 119.600 0.025 0.000 2.291 518 M HA 0.364 4.844 4.480 -0.000 0.000 0.324 518 M C 0.584 176.904 176.300 0.033 0.000 1.148 518 M CA -0.626 54.687 55.300 0.021 0.000 1.104 518 M CB 0.524 33.138 32.600 0.024 0.000 1.483 518 M HN 0.085 nan 8.290 nan 0.000 0.467 519 E N 2.152 122.368 120.200 0.026 0.000 2.452 519 E HA 0.105 4.455 4.350 -0.000 0.000 0.261 519 E C -0.580 176.049 176.600 0.049 0.000 0.987 519 E CA 0.318 56.738 56.400 0.032 0.000 0.926 519 E CB 0.228 29.942 29.700 0.024 0.000 0.934 519 E HN 0.500 nan 8.360 nan 0.000 0.452 520 I N 2.172 122.774 120.570 0.052 0.000 2.416 520 I HA -0.018 4.152 4.170 -0.000 0.000 0.288 520 I C 0.729 176.881 176.117 0.059 0.000 1.051 520 I CA -0.159 61.179 61.300 0.063 0.000 1.375 520 I CB 0.528 38.562 38.000 0.056 0.000 1.407 520 I HN 0.225 nan 8.210 nan 0.000 0.516 521 S N 7.500 123.237 115.700 0.061 0.000 2.573 521 S HA 0.142 4.612 4.470 -0.000 0.000 0.277 521 S C -2.154 172.485 174.600 0.064 0.000 1.346 521 S CA -0.817 57.409 58.200 0.044 0.000 1.034 521 S CB 0.081 63.288 63.200 0.012 0.000 0.879 521 S HN 0.424 nan 8.310 nan 0.000 0.528 522 P HA 0.065 nan 4.420 nan 0.000 0.266 522 P C 0.303 177.698 177.300 0.159 0.000 1.195 522 P CA 0.234 63.410 63.100 0.127 0.000 0.768 522 P CB 0.159 31.956 31.700 0.162 0.000 0.838 523 M N -0.730 118.955 119.600 0.141 0.000 2.908 523 M HA -0.195 4.285 4.480 -0.000 0.000 0.191 523 M C 0.021 176.483 176.300 0.269 0.000 0.619 523 M CA 0.688 56.079 55.300 0.152 0.000 0.709 523 M CB -3.025 29.563 32.600 -0.019 0.000 2.554 523 M HN 0.382 nan 8.290 nan 0.000 0.356 524 C N -0.335 119.100 119.300 0.225 0.000 3.104 524 C HA 0.285 4.744 4.460 -0.000 0.000 0.284 524 C C 0.900 176.047 174.990 0.261 0.000 1.326 524 C CA -0.510 58.678 59.018 0.282 0.000 1.725 524 C CB 0.072 27.878 27.740 0.111 0.000 2.156 524 C HN 0.462 nan 8.230 nan 0.000 0.638 525 D N 1.464 121.959 120.400 0.159 0.000 2.427 525 D HA 0.129 4.769 4.640 -0.000 0.000 0.226 525 D C 1.245 177.305 176.300 -0.400 0.000 1.076 525 D CA -0.106 53.848 54.000 -0.077 0.000 0.849 525 D CB 0.880 41.668 40.800 -0.021 0.000 1.052 525 D HN 0.441 nan 8.370 nan 0.000 0.515 526 K N 3.158 123.044 120.400 -0.855 0.000 2.280 526 K HA -0.169 4.151 4.320 -0.000 0.000 0.202 526 K C 0.631 176.783 176.600 -0.746 0.000 1.047 526 K CA 1.045 56.465 56.287 -1.445 0.000 0.942 526 K CB -0.055 31.717 32.500 -1.214 0.000 0.739 526 K HN 0.420 nan 8.250 nan 0.000 0.457 527 H N 0.144 119.038 119.070 -0.294 0.000 2.525 527 H HA 0.097 4.653 4.556 -0.000 0.000 0.275 527 H C 0.105 175.373 175.328 -0.101 0.000 0.984 527 H CA 0.503 56.457 56.048 -0.157 0.000 1.264 527 H CB 0.159 29.861 29.762 -0.098 0.000 1.432 527 H HN 0.237 nan 8.280 nan 0.000 0.549 528 N N 0.616 119.313 118.700 -0.005 0.000 2.707 528 N HA 0.389 5.129 4.740 -0.000 0.000 0.249 528 N C -1.659 173.876 175.510 0.043 0.000 1.299 528 N CA -0.110 52.957 53.050 0.028 0.000 0.769 528 N CB 0.683 39.198 38.487 0.047 0.000 1.236 528 N HN 0.179 nan 8.380 nan 0.000 0.524 529 A N 1.017 123.876 122.820 0.065 0.000 2.427 529 A HA 0.661 4.980 4.320 -0.000 0.000 0.298 529 A C -0.856 176.799 177.584 0.118 0.000 1.036 529 A CA -0.621 51.500 52.037 0.140 0.000 0.701 529 A CB 1.209 20.405 19.000 0.327 0.000 1.250 529 A HN 0.273 nan 8.150 nan 0.000 0.412 530 S N 2.096 117.849 115.700 0.089 0.000 2.665 530 S HA 0.254 4.723 4.470 -0.000 0.000 0.230 530 S C 1.157 175.788 174.600 0.053 0.000 1.326 530 S CA -0.487 57.753 58.200 0.068 0.000 1.055 530 S CB 0.670 63.902 63.200 0.054 0.000 1.178 530 S HN 0.580 nan 8.310 nan 0.000 0.489 531 V N 2.643 122.597 119.914 0.067 0.000 2.427 531 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 531 V C 2.039 178.152 176.094 0.032 0.000 1.051 531 V CA 1.800 64.116 62.300 0.028 0.000 1.048 531 V CB -0.465 31.390 31.823 0.054 0.000 0.666 531 V HN 0.574 nan 8.190 nan 0.000 0.456 532 E N 0.118 120.375 120.200 0.095 0.000 2.046 532 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 532 E C 2.259 178.921 176.600 0.103 0.000 0.982 532 E CA 0.873 57.378 56.400 0.176 0.000 0.800 532 E CB -0.239 29.542 29.700 0.134 0.000 0.756 532 E HN 0.481 nan 8.360 nan 0.000 0.449 533 K N 0.601 121.043 120.400 0.070 0.000 2.152 533 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 533 K C 2.339 178.976 176.600 0.063 0.000 1.048 533 K CA 1.481 57.808 56.287 0.068 0.000 0.933 533 K CB -0.196 32.340 32.500 0.061 0.000 0.721 533 K HN 0.161 nan 8.250 nan 0.000 0.447 534 S N 0.660 116.372 115.700 0.020 0.000 2.423 534 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 534 S C 1.880 176.497 174.600 0.029 0.000 1.014 534 S CA 0.660 58.856 58.200 -0.006 0.000 0.965 534 S CB -0.009 63.122 63.200 -0.115 0.000 0.785 534 S HN 0.178 nan 8.310 nan 0.000 0.495 535 Q N 0.956 120.732 119.800 -0.039 0.000 2.137 535 Q HA 0.147 4.487 4.340 -0.000 0.000 0.198 535 Q C 2.533 178.598 176.000 0.108 0.000 0.960 535 Q CA 1.041 56.817 55.803 -0.045 0.000 0.847 535 Q CB -0.910 27.439 28.738 -0.649 0.000 0.915 535 Q HN 0.529 nan 8.270 nan 0.000 0.448 536 V N 0.655 120.628 119.914 0.099 0.000 2.295 536 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 536 V C 2.291 178.492 176.094 0.179 0.000 1.049 536 V CA 2.079 64.464 62.300 0.141 0.000 1.024 536 V CB -1.136 30.764 31.823 0.127 0.000 0.648 536 V HN 0.442 nan 8.190 nan 0.000 0.447 537 G N -1.036 107.905 108.800 0.235 0.000 2.408 537 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 537 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 537 G C 1.535 176.696 174.900 0.435 0.000 1.150 537 G CA 0.864 46.191 45.100 0.380 0.000 0.776 537 G HN 0.443 nan 8.290 nan 0.000 0.542 538 F N 1.665 121.713 119.950 0.163 0.000 2.095 538 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 538 F C 2.424 178.273 175.800 0.083 0.000 1.104 538 F CA 0.970 59.041 58.000 0.118 0.000 1.232 538 F CB -0.438 38.612 39.000 0.083 0.000 0.987 538 F HN 0.125 nan 8.300 nan 0.000 0.475 539 I N 0.004 120.585 120.570 0.019 0.000 2.163 539 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 539 I C 2.103 178.202 176.117 -0.030 0.000 1.081 539 I CA 1.619 62.864 61.300 -0.092 0.000 1.353 539 I CB -0.600 37.416 38.000 0.027 0.000 1.054 539 I HN 0.020 nan 8.210 nan 0.000 0.407 540 D N -0.022 120.366 120.400 -0.021 0.000 2.144 540 D HA -0.177 4.463 4.640 -0.000 0.000 0.199 540 D C 1.924 178.046 176.300 -0.298 0.000 0.984 540 D CA 1.731 55.609 54.000 -0.204 0.000 0.834 540 D CB -0.147 40.449 40.800 -0.341 0.000 0.955 540 D HN 0.412 nan 8.370 nan 0.000 0.465 541 Y N -0.782 119.545 120.300 0.045 0.000 2.507 541 Y HA 0.140 4.690 4.550 -0.000 0.000 0.263 541 Y C 1.935 177.844 175.900 0.015 0.000 1.093 541 Y CA 0.026 58.160 58.100 0.056 0.000 1.285 541 Y CB 0.692 39.205 38.460 0.089 0.000 1.115 541 Y HN -0.085 nan 8.280 nan 0.000 0.533 542 I N -2.294 118.286 120.570 0.018 0.000 3.570 542 I HA 0.009 4.178 4.170 -0.000 0.000 0.270 542 I C 1.798 177.797 176.117 -0.197 0.000 1.162 542 I CA 0.600 61.773 61.300 -0.212 0.000 1.413 542 I CB -0.760 36.851 38.000 -0.648 0.000 1.437 542 I HN -0.099 nan 8.210 nan 0.000 0.457 543 V N 0.919 120.643 119.914 -0.316 0.000 2.500 543 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 543 V C 2.521 178.662 176.094 0.079 0.000 1.039 543 V CA 1.472 63.639 62.300 -0.221 0.000 1.053 543 V CB -0.764 30.761 31.823 -0.497 0.000 0.695 543 V HN 0.436 nan 8.190 nan 0.000 0.463 544 H N 1.097 120.151 119.070 -0.026 0.000 2.326 544 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 544 H C -0.200 175.177 175.328 0.081 0.000 1.081 544 H CA 2.055 58.131 56.048 0.046 0.000 1.334 544 H CB -0.905 28.851 29.762 -0.009 0.000 1.385 544 H HN 0.305 nan 8.280 nan 0.000 0.504 545 P HA -0.144 nan 4.420 nan 0.000 0.218 545 P C 1.901 179.245 177.300 0.074 0.000 1.148 545 P CA 0.824 64.002 63.100 0.130 0.000 0.822 545 P CB -0.137 31.643 31.700 0.134 0.000 0.784 546 L N -1.786 119.484 121.223 0.080 0.000 1.988 546 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 546 L C 2.103 178.938 176.870 -0.057 0.000 1.071 546 L CA 1.801 56.648 54.840 0.012 0.000 0.744 546 L CB -1.432 40.628 42.059 0.002 0.000 0.893 546 L HN -0.070 nan 8.230 nan 0.000 0.433 547 W N 0.412 121.686 121.300 -0.042 0.000 2.388 547 W HA -0.125 4.535 4.660 -0.000 0.000 0.294 547 W C 2.659 179.154 176.519 -0.040 0.000 1.212 547 W CA 1.481 58.805 57.345 -0.035 0.000 1.271 547 W CB -0.135 29.248 29.460 -0.127 0.000 1.126 547 W HN 0.324 nan 8.180 nan 0.000 0.535 548 E N -0.453 119.763 120.200 0.027 0.000 2.118 548 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 548 E C 1.753 178.377 176.600 0.041 0.000 0.992 548 E CA 1.984 58.358 56.400 -0.043 0.000 0.804 548 E CB -0.134 29.492 29.700 -0.123 0.000 0.741 548 E HN 0.093 nan 8.360 nan 0.000 0.458 549 T N 0.233 114.818 114.554 0.052 0.000 2.942 549 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 549 T C 1.111 175.842 174.700 0.052 0.000 1.062 549 T CA 0.735 62.858 62.100 0.039 0.000 1.139 549 T CB -0.310 68.576 68.868 0.031 0.000 0.883 549 T HN 0.420 nan 8.240 nan 0.000 0.468 550 W N 2.050 123.289 121.300 -0.102 0.000 2.388 550 W HA -0.058 4.602 4.660 -0.000 0.000 0.294 550 W C 2.359 178.858 176.519 -0.032 0.000 1.212 550 W CA 1.089 58.361 57.345 -0.121 0.000 1.271 550 W CB -0.330 28.953 29.460 -0.295 0.000 1.126 550 W HN 0.275 nan 8.180 nan 0.000 0.535 551 A N 0.710 123.600 122.820 0.117 0.000 1.933 551 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 551 A C 1.624 179.213 177.584 0.008 0.000 1.175 551 A CA 2.113 54.183 52.037 0.054 0.000 0.628 551 A CB -0.986 18.081 19.000 0.111 0.000 0.814 551 A HN 0.207 nan 8.150 nan 0.000 0.444 552 D N -0.435 119.965 120.400 -0.001 0.000 2.097 552 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 552 D C 1.841 178.081 176.300 -0.099 0.000 0.989 552 D CA 1.254 55.239 54.000 -0.025 0.000 0.827 552 D CB -0.438 40.334 40.800 -0.048 0.000 0.966 552 D HN 0.350 nan 8.370 nan 0.000 0.456 553 L N 0.596 121.691 121.223 -0.213 0.000 2.042 553 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 553 L C 1.923 178.587 176.870 -0.343 0.000 1.076 553 L CA 1.338 55.990 54.840 -0.314 0.000 0.749 553 L CB -0.103 41.666 42.059 -0.483 0.000 0.893 553 L HN 0.089 nan 8.230 nan 0.000 0.432 554 V N -3.648 116.008 119.914 -0.430 0.000 3.542 554 V HA 0.135 4.255 4.120 -0.000 0.000 0.296 554 V C 1.115 177.116 176.094 -0.155 0.000 1.364 554 V CA -0.566 61.536 62.300 -0.330 0.000 1.118 554 V CB -1.491 30.076 31.823 -0.427 0.000 0.972 554 V HN 0.382 nan 8.190 nan 0.000 0.430 555 H N 4.279 123.241 119.070 -0.180 0.000 3.209 555 H HA 0.035 4.591 4.556 -0.000 0.000 0.297 555 H C -1.803 173.472 175.328 -0.089 0.000 0.936 555 H CA 0.480 56.461 56.048 -0.111 0.000 1.392 555 H CB 1.586 31.292 29.762 -0.093 0.000 1.349 555 H HN 0.375 nan 8.280 nan 0.000 0.568 556 P HA 0.130 nan 4.420 nan 0.000 0.276 556 P C -0.052 177.058 177.300 -0.316 0.000 1.585 556 P CA -0.253 62.413 63.100 -0.724 0.000 1.162 556 P CB 0.435 31.726 31.700 -0.683 0.000 1.556 557 D N 0.990 121.270 120.400 -0.201 0.000 2.264 557 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 557 D C 1.581 177.820 176.300 -0.102 0.000 0.966 557 D CA 0.902 54.827 54.000 -0.125 0.000 0.864 557 D CB -0.194 40.553 40.800 -0.087 0.000 0.933 557 D HN 0.236 nan 8.370 nan 0.000 0.499 558 A N 0.250 123.021 122.820 -0.082 0.000 2.379 558 A HA 0.058 4.378 4.320 -0.000 0.000 0.236 558 A C 1.838 179.376 177.584 -0.076 0.000 1.272 558 A CA -0.040 51.984 52.037 -0.022 0.000 0.886 558 A CB 0.159 19.270 19.000 0.185 0.000 0.962 558 A HN -0.063 nan 8.150 nan 0.000 0.504 559 Q N 0.973 120.708 119.800 -0.109 0.000 2.119 559 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 559 Q C 0.889 176.831 176.000 -0.096 0.000 0.972 559 Q CA 2.205 57.952 55.803 -0.093 0.000 0.847 559 Q CB -0.165 28.509 28.738 -0.107 0.000 0.903 559 Q HN 0.577 nan 8.270 nan 0.000 0.433 560 D N -0.412 119.916 120.400 -0.121 0.000 2.183 560 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 560 D C 1.808 178.011 176.300 -0.163 0.000 0.969 560 D CA 0.832 54.764 54.000 -0.112 0.000 0.842 560 D CB -0.111 40.630 40.800 -0.098 0.000 0.957 560 D HN 0.344 nan 8.370 nan 0.000 0.484 561 I N 0.264 120.660 120.570 -0.290 0.000 2.208 561 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 561 I C 2.230 178.155 176.117 -0.320 0.000 1.097 561 I CA 0.580 61.610 61.300 -0.450 0.000 1.363 561 I CB -0.070 37.446 38.000 -0.808 0.000 1.051 561 I HN 0.007 nan 8.210 nan 0.000 0.413 562 L N 0.598 121.694 121.223 -0.212 0.000 2.093 562 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 562 L C 1.992 178.837 176.870 -0.042 0.000 1.085 562 L CA 1.926 56.696 54.840 -0.117 0.000 0.755 562 L CB -0.751 41.278 42.059 -0.049 0.000 0.904 562 L HN 0.193 nan 8.230 nan 0.000 0.435 563 D N -1.360 119.018 120.400 -0.037 0.000 2.117 563 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 563 D C 2.000 178.308 176.300 0.012 0.000 0.987 563 D CA 1.781 55.782 54.000 0.002 0.000 0.829 563 D CB -0.105 40.692 40.800 -0.005 0.000 0.961 563 D HN 0.339 nan 8.370 nan 0.000 0.460 564 T N 1.322 115.866 114.554 -0.017 0.000 2.777 564 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 564 T C 1.988 176.703 174.700 0.025 0.000 1.040 564 T CA 0.439 62.545 62.100 0.010 0.000 1.141 564 T CB -0.297 68.574 68.868 0.006 0.000 0.868 564 T HN 0.048 nan 8.240 nan 0.000 0.444 565 L N 1.291 122.496 121.223 -0.031 0.000 2.131 565 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 565 L C 2.212 179.137 176.870 0.091 0.000 1.092 565 L CA 1.778 56.609 54.840 -0.016 0.000 0.759 565 L CB -0.423 41.576 42.059 -0.101 0.000 0.903 565 L HN 0.251 nan 8.230 nan 0.000 0.435 566 E N -0.779 119.480 120.200 0.099 0.000 2.152 566 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 566 E C 1.585 178.258 176.600 0.122 0.000 0.983 566 E CA 1.039 57.507 56.400 0.113 0.000 0.818 566 E CB -0.060 29.701 29.700 0.101 0.000 0.758 566 E HN 0.560 nan 8.360 nan 0.000 0.467 567 D N 0.586 121.058 120.400 0.120 0.000 2.183 567 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 567 D C 1.505 177.937 176.300 0.220 0.000 0.969 567 D CA 0.658 54.743 54.000 0.141 0.000 0.842 567 D CB -0.193 40.671 40.800 0.107 0.000 0.957 567 D HN 0.065 nan 8.370 nan 0.000 0.484 568 N N 0.611 119.463 118.700 0.253 0.000 2.270 568 N HA -0.090 4.649 4.740 -0.000 0.000 0.181 568 N C 1.731 177.563 175.510 0.537 0.000 1.016 568 N CA 0.306 53.611 53.050 0.425 0.000 0.870 568 N CB -0.093 38.697 38.487 0.504 0.000 0.979 568 N HN 0.132 nan 8.380 nan 0.000 0.431 569 R N 1.570 122.291 120.500 0.368 0.000 2.075 569 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 569 R C 1.738 178.198 176.300 0.266 0.000 1.126 569 R CA 1.040 57.327 56.100 0.310 0.000 0.963 569 R CB -0.167 30.237 30.300 0.175 0.000 0.858 569 R HN 0.353 nan 8.270 nan 0.000 0.435 570 E N -0.783 119.549 120.200 0.219 0.000 2.077 570 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 570 E C 1.734 178.440 176.600 0.176 0.000 0.989 570 E CA 1.396 57.893 56.400 0.161 0.000 0.800 570 E CB -0.331 29.451 29.700 0.136 0.000 0.746 570 E HN 0.402 nan 8.360 nan 0.000 0.452 571 W N 0.253 121.600 121.300 0.079 0.000 2.354 571 W HA -0.253 4.407 4.660 -0.000 0.000 0.315 571 W C 1.874 178.371 176.519 -0.036 0.000 1.206 571 W CA 1.907 59.251 57.345 -0.002 0.000 1.290 571 W CB -0.637 28.791 29.460 -0.052 0.000 1.152 571 W HN 0.145 nan 8.180 nan 0.000 0.489 572 Y N 0.370 120.757 120.300 0.145 0.000 2.224 572 Y HA -0.303 4.247 4.550 -0.000 0.000 0.289 572 Y C 2.680 178.487 175.900 -0.156 0.000 1.146 572 Y CA 2.264 60.325 58.100 -0.064 0.000 1.182 572 Y CB -1.102 37.438 38.460 0.133 0.000 0.983 572 Y HN 0.048 nan 8.280 nan 0.000 0.524 573 Q N 0.415 120.264 119.800 0.082 0.000 2.124 573 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 573 Q C 2.369 178.315 176.000 -0.091 0.000 0.977 573 Q CA 2.101 57.913 55.803 0.015 0.000 0.850 573 Q CB -0.489 28.277 28.738 0.046 0.000 0.901 573 Q HN 0.428 nan 8.270 nan 0.000 0.429 574 S N -1.947 113.647 115.700 -0.177 0.000 2.442 574 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 574 S C 1.815 176.230 174.600 -0.310 0.000 1.007 574 S CA 1.426 59.487 58.200 -0.231 0.000 0.965 574 S CB -0.605 62.438 63.200 -0.261 0.000 0.773 574 S HN 0.369 nan 8.310 nan 0.000 0.504 575 T N 1.390 115.683 114.554 -0.434 0.000 3.148 575 T HA 0.375 4.725 4.350 -0.000 0.000 0.253 575 T C 0.221 174.795 174.700 -0.209 0.000 1.134 575 T CA 0.173 62.007 62.100 -0.443 0.000 1.051 575 T CB -0.414 68.045 68.868 -0.681 0.000 0.959 575 T HN 0.414 nan 8.240 nan 0.000 0.525 576 I N 3.195 123.682 120.570 -0.139 0.000 2.355 576 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 576 I C -2.244 173.839 176.117 -0.057 0.000 0.999 576 I CA -2.678 58.582 61.300 -0.066 0.000 1.163 576 I CB 1.899 39.885 38.000 -0.023 0.000 1.316 576 I HN -0.099 nan 8.210 nan 0.000 0.454 577 P HA 0.125 nan 4.420 nan 0.000 0.271 577 P C -0.673 176.614 177.300 -0.021 0.000 1.216 577 P CA -0.308 62.771 63.100 -0.035 0.000 0.776 577 P CB 0.653 32.337 31.700 -0.026 0.000 0.881 578 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 578 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 578 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 578 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481