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 3l0l_1_B DATA FIRST_RESID 260 DATA SEQUENCE PEAPYASLTE IEHLVQSVCK SYRETCQLRL EDLLRQRSNI FSREEVTGYQ DATA SEQUENCE RKSMWEMWER CAHHLTEAIQ YVVEFAKRLS GFMELCQNDQ IVLLKAGAME DATA SEQUENCE VVLVRMCRAY NADNRTVFFE GKYGGMELFR ALGCSELISS IFDFSHSLSA DATA SEQUENCE LHFSEDEIAL YTALVLINAH RPGLQEKRKV EQLQYNLELA FHHHLCKTHR DATA SEQUENCE QSILAKLPPK GKLRSLCSQH VERLQIFQHL HPIVVQAAFP PLYKELFS 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 260 P HA 0.000 nan 4.420 nan 0.000 0.216 260 P C 0.000 177.306 177.300 0.010 0.000 1.155 260 P CA 0.000 63.107 63.100 0.011 0.000 0.800 260 P CB 0.000 31.705 31.700 0.009 0.000 0.726 261 E N 0.341 120.541 120.200 -0.001 0.000 2.476 261 E HA 0.391 4.747 4.350 0.010 0.000 0.196 261 E C 0.645 177.233 176.600 -0.020 0.000 1.029 261 E CA -0.004 56.389 56.400 -0.011 0.000 0.896 261 E CB 0.460 30.145 29.700 -0.026 0.000 1.012 261 E HN 0.412 nan 8.360 nan 0.000 0.475 262 A N 2.601 125.416 122.820 -0.009 0.000 2.440 262 A HA 0.325 4.651 4.320 0.010 0.000 0.251 262 A C -2.188 175.374 177.584 -0.037 0.000 1.089 262 A CA -1.251 50.777 52.037 -0.016 0.000 0.779 262 A CB -0.035 18.971 19.000 0.009 0.000 1.022 262 A HN -0.041 nan 8.150 nan 0.000 0.492 263 P HA 0.164 nan 4.420 nan 0.000 0.274 263 P C -0.743 176.481 177.300 -0.127 0.000 1.237 263 P CA 0.128 63.068 63.100 -0.266 0.000 0.793 263 P CB 0.008 31.446 31.700 -0.437 0.000 0.977 264 Y N -2.340 117.989 120.300 0.049 0.000 3.078 264 Y HA -0.223 4.333 4.550 0.010 0.000 0.202 264 Y C 0.908 176.836 175.900 0.048 0.000 1.322 264 Y CA -0.338 57.792 58.100 0.051 0.000 1.118 264 Y CB -2.204 36.275 38.460 0.031 0.000 1.343 264 Y HN 0.461 nan 8.280 nan 0.000 0.499 265 A N 1.412 124.334 122.820 0.169 0.000 2.546 265 A HA 0.386 4.712 4.320 0.010 0.000 0.243 265 A C 0.786 178.423 177.584 0.089 0.000 1.063 265 A CA 0.250 52.350 52.037 0.105 0.000 0.757 265 A CB 0.209 19.253 19.000 0.073 0.000 0.991 265 A HN 0.734 nan 8.150 nan 0.000 0.503 266 S N 2.242 117.974 115.700 0.054 0.000 2.614 266 S HA 0.247 4.723 4.470 0.010 0.000 0.265 266 S C 1.062 175.649 174.600 -0.022 0.000 1.303 266 S CA -0.069 58.145 58.200 0.023 0.000 1.000 266 S CB 0.523 63.731 63.200 0.012 0.000 0.935 266 S HN 1.106 nan 8.310 nan 0.000 0.551 267 L N 1.723 122.921 121.223 -0.041 0.000 2.079 267 L HA -0.042 4.303 4.340 0.010 0.000 0.210 267 L C 2.461 179.231 176.870 -0.167 0.000 1.081 267 L CA 2.327 57.106 54.840 -0.102 0.000 0.752 267 L CB -1.712 40.306 42.059 -0.068 0.000 0.896 267 L HN 0.978 nan 8.230 nan 0.000 0.433 268 T N -0.591 113.876 114.554 -0.146 0.000 2.684 268 T HA -0.203 4.152 4.350 0.010 0.000 0.267 268 T C 1.683 176.208 174.700 -0.292 0.000 1.036 268 T CA 1.805 63.753 62.100 -0.254 0.000 1.148 268 T CB -0.283 68.474 68.868 -0.186 0.000 0.863 268 T HN 0.481 nan 8.240 nan 0.000 0.436 269 E N 0.536 120.672 120.200 -0.107 0.000 2.085 269 E HA -0.076 4.280 4.350 0.010 0.000 0.194 269 E C 2.185 178.767 176.600 -0.030 0.000 0.994 269 E CA 0.943 57.336 56.400 -0.011 0.000 0.801 269 E CB -0.319 29.398 29.700 0.028 0.000 0.743 269 E HN 0.481 nan 8.360 nan 0.000 0.453 270 I N 1.163 121.682 120.570 -0.085 0.000 2.252 270 I HA -0.254 3.922 4.170 0.010 0.000 0.245 270 I C 2.269 178.306 176.117 -0.134 0.000 1.102 270 I CA 1.187 62.426 61.300 -0.102 0.000 1.385 270 I CB -0.192 37.725 38.000 -0.139 0.000 1.064 270 I HN 0.090 nan 8.210 nan 0.000 0.414 271 E N -0.094 119.964 120.200 -0.236 0.000 2.058 271 E HA -0.246 4.110 4.350 0.010 0.000 0.194 271 E C 2.190 178.779 176.600 -0.020 0.000 0.997 271 E CA 1.217 57.509 56.400 -0.180 0.000 0.801 271 E CB -0.125 29.434 29.700 -0.234 0.000 0.746 271 E HN 0.530 nan 8.360 nan 0.000 0.450 272 H N 0.085 119.145 119.070 -0.016 0.000 2.387 272 H HA -0.096 4.466 4.556 0.010 0.000 0.299 272 H C 2.128 177.459 175.328 0.005 0.000 1.090 272 H CA 0.807 56.857 56.048 0.003 0.000 1.332 272 H CB -0.337 29.425 29.762 0.001 0.000 1.386 272 H HN 0.106 nan 8.280 nan 0.000 0.516 273 L N 0.524 121.816 121.223 0.115 0.000 2.083 273 L HA -0.128 4.218 4.340 0.010 0.000 0.209 273 L C 2.331 179.235 176.870 0.057 0.000 1.083 273 L CA 1.049 55.927 54.840 0.064 0.000 0.752 273 L CB -0.722 41.358 42.059 0.034 0.000 0.899 273 L HN -0.016 nan 8.230 nan 0.000 0.433 274 V N -0.457 119.496 119.914 0.065 0.000 2.255 274 V HA -0.370 3.756 4.120 0.010 0.000 0.247 274 V C 2.592 178.717 176.094 0.052 0.000 1.051 274 V CA 2.068 64.406 62.300 0.063 0.000 1.018 274 V CB -0.735 31.158 31.823 0.117 0.000 0.641 274 V HN 0.617 nan 8.190 nan 0.000 0.445 275 Q N -0.026 119.824 119.800 0.083 0.000 2.096 275 Q HA -0.214 4.131 4.340 0.010 0.000 0.204 275 Q C 2.436 178.473 176.000 0.062 0.000 0.982 275 Q CA 2.360 58.211 55.803 0.080 0.000 0.850 275 Q CB -0.468 28.338 28.738 0.112 0.000 0.901 275 Q HN 0.564 nan 8.270 nan 0.000 0.422 276 S N -1.310 114.425 115.700 0.058 0.000 2.356 276 S HA -0.130 4.346 4.470 0.010 0.000 0.223 276 S C 1.853 176.482 174.600 0.049 0.000 1.032 276 S CA 1.384 59.607 58.200 0.039 0.000 1.005 276 S CB -0.412 62.804 63.200 0.027 0.000 0.867 276 S HN 0.344 nan 8.310 nan 0.000 0.449 277 V N 1.047 120.993 119.914 0.052 0.000 2.343 277 V HA -0.205 3.921 4.120 0.010 0.000 0.247 277 V C 2.648 178.835 176.094 0.155 0.000 1.051 277 V CA 1.859 64.210 62.300 0.086 0.000 1.036 277 V CB -0.996 30.860 31.823 0.056 0.000 0.654 277 V HN 0.668 nan 8.190 nan 0.000 0.451 278 C N -0.385 118.972 119.300 0.096 0.000 2.429 278 C HA -0.173 4.293 4.460 0.010 0.000 0.277 278 C C 2.785 177.866 174.990 0.152 0.000 1.262 278 C CA 1.483 60.567 59.018 0.110 0.000 1.733 278 C CB -0.898 26.866 27.740 0.039 0.000 2.010 278 C HN 0.599 nan 8.230 nan 0.000 0.483 279 K N 0.943 121.408 120.400 0.108 0.000 2.025 279 K HA -0.127 4.198 4.320 0.010 0.000 0.207 279 K C 2.167 178.831 176.600 0.105 0.000 1.049 279 K CA 1.665 58.003 56.287 0.085 0.000 0.933 279 K CB -0.186 32.346 32.500 0.053 0.000 0.714 279 K HN 0.365 nan 8.250 nan 0.000 0.438 280 S N 0.138 115.921 115.700 0.138 0.000 2.370 280 S HA -0.199 4.276 4.470 0.010 0.000 0.226 280 S C 1.626 176.423 174.600 0.329 0.000 1.033 280 S CA 1.483 59.788 58.200 0.176 0.000 1.011 280 S CB -0.510 62.751 63.200 0.102 0.000 0.852 280 S HN 0.430 nan 8.310 nan 0.000 0.457 281 Y N 2.306 122.776 120.300 0.284 0.000 2.145 281 Y HA -0.097 4.458 4.550 0.010 0.000 0.286 281 Y C 2.516 178.431 175.900 0.025 0.000 1.145 281 Y CA 1.755 59.914 58.100 0.098 0.000 1.148 281 Y CB -0.465 37.965 38.460 -0.049 0.000 0.981 281 Y HN 0.037 nan 8.280 nan 0.000 0.507 282 R N 0.445 120.901 120.500 -0.074 0.000 2.103 282 R HA -0.220 4.126 4.340 0.010 0.000 0.242 282 R C 2.037 178.241 176.300 -0.160 0.000 1.142 282 R CA 2.240 58.260 56.100 -0.133 0.000 0.960 282 R CB -0.281 30.023 30.300 0.007 0.000 0.858 282 R HN 0.504 nan 8.270 nan 0.000 0.439 283 E N -1.225 118.932 120.200 -0.071 0.000 2.347 283 E HA -0.089 4.266 4.350 0.010 0.000 0.196 283 E C 0.773 177.364 176.600 -0.016 0.000 1.008 283 E CA 1.413 57.797 56.400 -0.027 0.000 0.852 283 E CB 0.372 30.081 29.700 0.015 0.000 0.783 283 E HN 0.502 nan 8.360 nan 0.000 0.505 284 T N -3.154 111.352 114.554 -0.078 0.000 3.275 284 T HA 0.063 4.419 4.350 0.010 0.000 0.298 284 T C 1.561 176.161 174.700 -0.166 0.000 0.988 284 T CA -0.108 62.011 62.100 0.032 0.000 0.936 284 T CB -0.828 68.129 68.868 0.147 0.000 1.159 284 T HN 0.304 nan 8.240 nan 0.000 0.519 285 C N 0.299 119.318 119.300 -0.469 0.000 2.472 285 C HA 0.277 4.743 4.460 0.010 0.000 0.278 285 C C 2.024 176.752 174.990 -0.437 0.000 1.447 285 C CA 0.537 59.151 59.018 -0.673 0.000 1.773 285 C CB -1.441 25.780 27.740 -0.864 0.000 1.793 285 C HN 0.867 nan 8.230 nan 0.000 0.544 286 Q N -0.781 118.726 119.800 -0.489 0.000 3.147 286 Q HA -0.295 4.051 4.340 0.010 0.000 0.202 286 Q C -0.489 175.250 176.000 -0.435 0.000 2.797 286 Q CA 2.030 57.335 55.803 -0.830 0.000 0.245 286 Q CB -1.371 26.740 28.738 -1.045 0.000 0.196 286 Q HN 0.763 nan 8.270 nan 0.000 0.449 287 L N 1.967 123.006 121.223 -0.307 0.000 2.346 287 L HA 0.581 4.926 4.340 0.010 0.000 0.276 287 L C -0.208 176.560 176.870 -0.171 0.000 1.006 287 L CA -0.729 53.984 54.840 -0.211 0.000 0.817 287 L CB 1.663 43.606 42.059 -0.193 0.000 1.272 287 L HN 0.127 nan 8.230 nan 0.000 0.421 288 R N 1.605 122.018 120.500 -0.144 0.000 2.389 288 R HA 0.117 4.463 4.340 0.010 0.000 0.295 288 R C 0.899 177.144 176.300 -0.091 0.000 1.075 288 R CA -0.620 55.418 56.100 -0.104 0.000 1.005 288 R CB 1.036 31.287 30.300 -0.082 0.000 0.987 288 R HN 0.486 nan 8.270 nan 0.000 0.452 289 L N 3.336 124.530 121.223 -0.048 0.000 2.042 289 L HA -0.220 4.126 4.340 0.010 0.000 0.210 289 L C 1.701 178.547 176.870 -0.039 0.000 1.076 289 L CA 1.936 56.760 54.840 -0.027 0.000 0.749 289 L CB -0.271 41.797 42.059 0.016 0.000 0.893 289 L HN 0.675 nan 8.230 nan 0.000 0.432 290 E N -0.591 119.587 120.200 -0.036 0.000 2.058 290 E HA -0.244 4.112 4.350 0.010 0.000 0.194 290 E C 1.804 178.369 176.600 -0.058 0.000 0.997 290 E CA 1.476 57.854 56.400 -0.036 0.000 0.801 290 E CB -0.247 29.436 29.700 -0.028 0.000 0.746 290 E HN 0.597 nan 8.360 nan 0.000 0.450 291 D N 0.821 121.170 120.400 -0.084 0.000 2.104 291 D HA -0.154 4.491 4.640 0.010 0.000 0.194 291 D C 2.156 178.350 176.300 -0.177 0.000 0.994 291 D CA 0.872 54.800 54.000 -0.122 0.000 0.830 291 D CB -0.337 40.376 40.800 -0.144 0.000 0.959 291 D HN 0.157 nan 8.370 nan 0.000 0.452 292 L N 0.280 121.382 121.223 -0.202 0.000 2.046 292 L HA -0.135 4.211 4.340 0.010 0.000 0.208 292 L C 2.608 179.460 176.870 -0.030 0.000 1.077 292 L CA 0.638 55.353 54.840 -0.207 0.000 0.747 292 L CB -0.341 41.622 42.059 -0.159 0.000 0.896 292 L HN 0.034 nan 8.230 nan 0.000 0.432 293 L N -0.682 120.519 121.223 -0.038 0.000 2.046 293 L HA -0.219 4.127 4.340 0.010 0.000 0.208 293 L C 2.780 179.624 176.870 -0.043 0.000 1.077 293 L CA 1.228 56.048 54.840 -0.034 0.000 0.747 293 L CB -0.497 41.547 42.059 -0.025 0.000 0.896 293 L HN 0.231 nan 8.230 nan 0.000 0.432 294 R N 0.055 120.531 120.500 -0.040 0.000 2.152 294 R HA -0.143 4.203 4.340 0.010 0.000 0.232 294 R C 1.799 178.091 176.300 -0.013 0.000 1.117 294 R CA 1.074 57.155 56.100 -0.031 0.000 0.981 294 R CB 0.095 30.375 30.300 -0.033 0.000 0.870 294 R HN 0.476 nan 8.270 nan 0.000 0.451 295 Q N -0.855 118.957 119.800 0.019 0.000 2.280 295 Q HA 0.079 4.425 4.340 0.010 0.000 0.201 295 Q C 1.305 177.411 176.000 0.177 0.000 0.890 295 Q CA -0.170 55.707 55.803 0.123 0.000 0.947 295 Q CB 0.587 29.409 28.738 0.140 0.000 1.081 295 Q HN 0.233 nan 8.270 nan 0.000 0.502 296 R N 0.009 120.457 120.500 -0.086 0.000 2.105 296 R HA -0.070 4.275 4.340 0.010 0.000 0.239 296 R C 1.660 177.796 176.300 -0.274 0.000 1.135 296 R CA 1.201 57.017 56.100 -0.473 0.000 0.967 296 R CB 0.008 30.063 30.300 -0.408 0.000 0.861 296 R HN 0.027 nan 8.270 nan 0.000 0.442 297 S N 0.559 116.195 115.700 -0.107 0.000 2.603 297 S HA -0.008 4.468 4.470 0.010 0.000 0.220 297 S C 0.346 174.939 174.600 -0.012 0.000 0.967 297 S CA -0.045 58.118 58.200 -0.062 0.000 0.920 297 S CB -0.102 63.071 63.200 -0.045 0.000 0.773 297 S HN 0.201 nan 8.310 nan 0.000 0.529 298 N N 1.939 120.665 118.700 0.042 0.000 2.521 298 N HA 0.347 5.093 4.740 0.010 0.000 0.236 298 N C -1.223 174.314 175.510 0.046 0.000 1.067 298 N CA -0.031 53.050 53.050 0.052 0.000 0.939 298 N CB -0.047 38.493 38.487 0.089 0.000 1.201 298 N HN 0.147 nan 8.380 nan 0.000 0.511 299 I N 3.208 123.765 120.570 -0.022 0.000 2.498 299 I HA 0.319 4.495 4.170 0.010 0.000 0.290 299 I C -0.152 175.941 176.117 -0.039 0.000 1.032 299 I CA -0.958 60.336 61.300 -0.010 0.000 1.073 299 I CB 1.361 39.391 38.000 0.049 0.000 1.251 299 I HN 0.256 nan 8.210 nan 0.000 0.426 300 F N 4.080 124.083 119.950 0.088 0.000 2.623 300 F HA -0.020 4.513 4.527 0.009 0.000 0.383 300 F C 1.464 177.295 175.800 0.052 0.000 1.077 300 F CA 0.183 58.225 58.000 0.070 0.000 1.268 300 F CB 0.400 39.445 39.000 0.075 0.000 1.053 300 F HN 0.518 nan 8.300 nan 0.000 0.571 301 S N 3.103 118.949 115.700 0.242 0.000 2.600 301 S HA 0.182 4.658 4.470 0.010 0.000 0.265 301 S C 1.256 175.931 174.600 0.126 0.000 1.325 301 S CA -0.961 57.323 58.200 0.140 0.000 1.002 301 S CB 1.282 64.544 63.200 0.103 0.000 0.921 301 S HN 0.695 nan 8.310 nan 0.000 0.554 302 R N 0.879 121.424 120.500 0.075 0.000 2.096 302 R HA -0.118 4.228 4.340 0.010 0.000 0.240 302 R C 2.171 178.492 176.300 0.035 0.000 1.139 302 R CA 2.223 58.352 56.100 0.047 0.000 0.952 302 R CB -1.044 29.274 30.300 0.029 0.000 0.854 302 R HN 0.898 nan 8.270 nan 0.000 0.436 303 E N 0.044 120.264 120.200 0.033 0.000 2.106 303 E HA -0.185 4.171 4.350 0.010 0.000 0.192 303 E C 1.710 178.310 176.600 0.001 0.000 0.984 303 E CA 1.299 57.706 56.400 0.011 0.000 0.806 303 E CB 0.064 29.769 29.700 0.009 0.000 0.750 303 E HN 0.518 nan 8.360 nan 0.000 0.458 304 E N -0.118 120.110 120.200 0.045 0.000 2.047 304 E HA -0.147 4.209 4.350 0.010 0.000 0.191 304 E C 2.231 178.827 176.600 -0.007 0.000 0.987 304 E CA 1.082 57.505 56.400 0.038 0.000 0.799 304 E CB 0.085 29.936 29.700 0.251 0.000 0.752 304 E HN 0.074 nan 8.360 nan 0.000 0.449 305 V N 1.393 121.328 119.914 0.035 0.000 2.255 305 V HA -0.293 3.833 4.120 0.010 0.000 0.247 305 V C 2.349 178.430 176.094 -0.023 0.000 1.051 305 V CA 2.292 64.589 62.300 -0.005 0.000 1.018 305 V CB -0.911 30.907 31.823 -0.009 0.000 0.641 305 V HN 0.357 nan 8.190 nan 0.000 0.445 306 T N 0.396 114.933 114.554 -0.029 0.000 2.699 306 T HA -0.197 4.159 4.350 0.010 0.000 0.268 306 T C 1.914 176.571 174.700 -0.071 0.000 1.036 306 T CA 1.665 63.740 62.100 -0.042 0.000 1.147 306 T CB -0.825 68.024 68.868 -0.031 0.000 0.862 306 T HN 0.646 nan 8.240 nan 0.000 0.446 307 G N -0.074 108.658 108.800 -0.114 0.000 2.446 307 G HA2 -0.237 3.729 3.960 0.010 0.000 0.217 307 G HA3 -0.237 3.729 3.960 0.010 0.000 0.217 307 G C 1.271 176.020 174.900 -0.252 0.000 1.168 307 G CA 0.711 45.689 45.100 -0.203 0.000 0.771 307 G HN 0.536 nan 8.290 nan 0.000 0.551 308 Y N 0.523 120.698 120.300 -0.208 0.000 2.200 308 Y HA -0.092 4.464 4.550 0.009 0.000 0.290 308 Y C 3.250 179.027 175.900 -0.205 0.000 1.137 308 Y CA 1.563 59.516 58.100 -0.245 0.000 1.163 308 Y CB -0.023 38.208 38.460 -0.381 0.000 0.988 308 Y HN 0.228 nan 8.280 nan 0.000 0.518 309 Q N -0.340 119.446 119.800 -0.023 0.000 2.230 309 Q HA -0.116 4.230 4.340 0.010 0.000 0.202 309 Q C 1.916 177.893 176.000 -0.038 0.000 0.963 309 Q CA 0.868 56.644 55.803 -0.045 0.000 0.866 309 Q CB -0.045 28.663 28.738 -0.050 0.000 0.931 309 Q HN 0.439 nan 8.270 nan 0.000 0.452 310 R N 0.549 121.017 120.500 -0.053 0.000 2.299 310 R HA 0.073 4.418 4.340 0.010 0.000 0.197 310 R C 0.144 176.402 176.300 -0.070 0.000 0.971 310 R CA 0.109 56.177 56.100 -0.052 0.000 1.030 310 R CB 0.239 30.504 30.300 -0.058 0.000 0.932 310 R HN 0.081 nan 8.270 nan 0.000 0.477 311 K N 1.751 122.095 120.400 -0.094 0.000 2.469 311 K HA -0.015 4.311 4.320 0.010 0.000 0.274 311 K C 0.490 177.009 176.600 -0.136 0.000 0.983 311 K CA 0.171 56.375 56.287 -0.139 0.000 0.974 311 K CB 0.594 33.010 32.500 -0.141 0.000 0.913 311 K HN 0.063 nan 8.250 nan 0.000 0.493 312 S N 2.260 117.814 115.700 -0.244 0.000 2.573 312 S HA -0.063 4.413 4.470 0.010 0.000 0.277 312 S C 1.311 175.808 174.600 -0.172 0.000 1.346 312 S CA -0.453 57.603 58.200 -0.240 0.000 1.034 312 S CB 0.759 63.665 63.200 -0.490 0.000 0.879 312 S HN 0.767 nan 8.310 nan 0.000 0.528 313 M N 2.369 121.999 119.600 0.050 0.000 2.082 313 M HA -0.113 4.373 4.480 0.010 0.000 0.258 313 M C 1.971 178.497 176.300 0.377 0.000 1.069 313 M CA 2.303 57.774 55.300 0.285 0.000 1.102 313 M CB -0.375 32.486 32.600 0.434 0.000 1.336 313 M HN 0.979 nan 8.290 nan 0.000 0.404 314 W N 0.350 121.779 121.300 0.215 0.000 2.358 314 W HA -0.184 4.483 4.660 0.011 0.000 0.303 314 W C 1.570 178.261 176.519 0.286 0.000 1.208 314 W CA 1.409 58.940 57.345 0.310 0.000 1.274 314 W CB -1.248 28.210 29.460 -0.004 0.000 1.138 314 W HN 0.386 nan 8.180 nan 0.000 0.515 315 E N 0.694 120.472 120.200 -0.704 0.000 2.072 315 E HA -0.248 4.108 4.350 0.010 0.000 0.191 315 E C 2.263 178.767 176.600 -0.159 0.000 0.985 315 E CA 1.522 57.530 56.400 -0.653 0.000 0.801 315 E CB -0.242 28.811 29.700 -1.077 0.000 0.750 315 E HN 0.098 nan 8.360 nan 0.000 0.452 316 M N -0.456 119.081 119.600 -0.105 0.000 2.132 316 M HA -0.085 4.401 4.480 0.010 0.000 0.263 316 M C 1.384 177.667 176.300 -0.029 0.000 1.065 316 M CA 1.542 56.831 55.300 -0.018 0.000 1.122 316 M CB -0.532 32.055 32.600 -0.023 0.000 1.365 316 M HN 0.185 nan 8.290 nan 0.000 0.411 317 W N 0.992 122.222 121.300 -0.117 0.000 2.335 317 W HA -0.225 4.440 4.660 0.008 0.000 0.311 317 W C 2.501 178.829 176.519 -0.318 0.000 1.213 317 W CA 2.319 59.509 57.345 -0.258 0.000 1.274 317 W CB -0.632 28.392 29.460 -0.727 0.000 1.148 317 W HN 0.495 nan 8.180 nan 0.000 0.498 318 E N 0.191 120.438 120.200 0.077 0.000 2.106 318 E HA -0.180 4.176 4.350 0.010 0.000 0.192 318 E C 2.038 178.501 176.600 -0.229 0.000 0.984 318 E CA 1.098 57.382 56.400 -0.193 0.000 0.806 318 E CB -0.493 29.360 29.700 0.255 0.000 0.750 318 E HN 0.263 nan 8.360 nan 0.000 0.458 319 R N 0.231 120.684 120.500 -0.077 0.000 2.073 319 R HA -0.077 4.269 4.340 0.010 0.000 0.234 319 R C 2.590 178.858 176.300 -0.053 0.000 1.134 319 R CA 1.808 57.880 56.100 -0.046 0.000 0.952 319 R CB -0.608 29.766 30.300 0.123 0.000 0.850 319 R HN 0.299 nan 8.270 nan 0.000 0.433 320 C N 0.066 119.366 119.300 -0.001 0.000 2.440 320 C HA -0.025 4.441 4.460 0.010 0.000 0.278 320 C C 2.918 177.809 174.990 -0.163 0.000 1.295 320 C CA 0.658 59.694 59.018 0.031 0.000 1.738 320 C CB -0.933 26.730 27.740 -0.128 0.000 1.987 320 C HN 0.602 nan 8.230 nan 0.000 0.492 321 A N 0.186 122.739 122.820 -0.445 0.000 1.933 321 A HA -0.231 4.095 4.320 0.010 0.000 0.218 321 A C 1.880 179.206 177.584 -0.430 0.000 1.175 321 A CA 2.238 53.799 52.037 -0.794 0.000 0.628 321 A CB -0.965 16.967 19.000 -1.779 0.000 0.814 321 A HN 0.772 nan 8.150 nan 0.000 0.444 322 H N -0.496 118.312 119.070 -0.436 0.000 2.290 322 H HA -0.182 4.380 4.556 0.009 0.000 0.298 322 H C 1.996 177.212 175.328 -0.186 0.000 1.087 322 H CA 2.317 58.183 56.048 -0.305 0.000 1.291 322 H CB -0.396 29.144 29.762 -0.370 0.000 1.369 322 H HN 0.573 nan 8.280 nan 0.000 0.492 323 H N 0.041 118.934 119.070 -0.294 0.000 2.353 323 H HA -0.092 4.471 4.556 0.012 0.000 0.300 323 H C 2.696 177.948 175.328 -0.128 0.000 1.090 323 H CA 1.448 57.330 56.048 -0.278 0.000 1.327 323 H CB -0.428 29.284 29.762 -0.083 0.000 1.383 323 H HN 0.357 nan 8.280 nan 0.000 0.508 324 L N 0.223 121.480 121.223 0.056 0.000 2.046 324 L HA -0.171 4.174 4.340 0.010 0.000 0.208 324 L C 2.568 179.533 176.870 0.158 0.000 1.077 324 L CA 1.479 56.376 54.840 0.096 0.000 0.747 324 L CB -0.520 41.608 42.059 0.116 0.000 0.896 324 L HN 0.251 nan 8.230 nan 0.000 0.432 325 T N -1.136 113.513 114.554 0.157 0.000 2.708 325 T HA -0.269 4.087 4.350 0.010 0.000 0.266 325 T C 1.718 176.488 174.700 0.117 0.000 1.037 325 T CA 1.600 63.816 62.100 0.193 0.000 1.146 325 T CB -0.186 68.802 68.868 0.199 0.000 0.865 325 T HN 0.378 nan 8.240 nan 0.000 0.435 326 E N 0.968 121.184 120.200 0.026 0.000 2.049 326 E HA -0.222 4.134 4.350 0.010 0.000 0.198 326 E C 2.410 179.141 176.600 0.219 0.000 1.007 326 E CA 1.296 57.743 56.400 0.078 0.000 0.809 326 E CB -0.274 29.412 29.700 -0.023 0.000 0.749 326 E HN 0.478 nan 8.360 nan 0.000 0.450 327 A N 0.879 123.795 122.820 0.159 0.000 1.883 327 A HA -0.189 4.137 4.320 0.010 0.000 0.217 327 A C 2.204 179.903 177.584 0.191 0.000 1.186 327 A CA 1.606 53.740 52.037 0.161 0.000 0.624 327 A CB -0.700 18.345 19.000 0.075 0.000 0.822 327 A HN 0.372 nan 8.150 nan 0.000 0.444 328 I N -0.518 120.153 120.570 0.168 0.000 2.286 328 I HA -0.323 3.853 4.170 0.010 0.000 0.248 328 I C 2.743 178.937 176.117 0.128 0.000 1.115 328 I CA 1.468 62.861 61.300 0.155 0.000 1.392 328 I CB -0.422 37.690 38.000 0.187 0.000 1.065 328 I HN 0.455 nan 8.210 nan 0.000 0.418 329 Q N -0.255 119.615 119.800 0.116 0.000 2.135 329 Q HA -0.238 4.108 4.340 0.010 0.000 0.204 329 Q C 2.127 178.110 176.000 -0.029 0.000 0.981 329 Q CA 1.841 57.658 55.803 0.023 0.000 0.856 329 Q CB -0.227 28.491 28.738 -0.033 0.000 0.902 329 Q HN 0.533 nan 8.270 nan 0.000 0.425 330 Y N -0.522 119.792 120.300 0.023 0.000 2.242 330 Y HA -0.190 4.367 4.550 0.011 0.000 0.291 330 Y C 2.260 178.185 175.900 0.041 0.000 1.137 330 Y CA 0.807 58.915 58.100 0.013 0.000 1.181 330 Y CB -0.094 38.355 38.460 -0.018 0.000 0.989 330 Y HN -0.079 nan 8.280 nan 0.000 0.527 331 V N -1.257 118.774 119.914 0.195 0.000 2.427 331 V HA -0.250 3.876 4.120 0.010 0.000 0.248 331 V C 2.157 178.322 176.094 0.117 0.000 1.051 331 V CA 1.435 63.836 62.300 0.168 0.000 1.048 331 V CB -0.781 31.111 31.823 0.116 0.000 0.666 331 V HN 0.222 nan 8.190 nan 0.000 0.456 332 V N -0.071 119.874 119.914 0.052 0.000 2.295 332 V HA -0.258 3.868 4.120 0.010 0.000 0.246 332 V C 2.577 178.652 176.094 -0.032 0.000 1.049 332 V CA 2.229 64.523 62.300 -0.011 0.000 1.024 332 V CB -0.592 31.235 31.823 0.005 0.000 0.648 332 V HN 0.561 nan 8.190 nan 0.000 0.447 333 E N 0.153 120.350 120.200 -0.005 0.000 2.058 333 E HA -0.258 4.098 4.350 0.010 0.000 0.194 333 E C 1.902 178.520 176.600 0.029 0.000 0.997 333 E CA 1.669 58.065 56.400 -0.008 0.000 0.801 333 E CB -0.543 29.132 29.700 -0.040 0.000 0.746 333 E HN 0.485 nan 8.360 nan 0.000 0.450 334 F N 0.909 120.820 119.950 -0.066 0.000 2.043 334 F HA -0.287 4.245 4.527 0.009 0.000 0.297 334 F C 2.090 177.791 175.800 -0.165 0.000 1.118 334 F CA 2.193 60.149 58.000 -0.074 0.000 1.202 334 F CB -1.126 37.853 39.000 -0.034 0.000 0.965 334 F HN 0.094 nan 8.300 nan 0.000 0.482 335 A N 0.317 122.872 122.820 -0.441 0.000 1.873 335 A HA -0.280 4.046 4.320 0.010 0.000 0.218 335 A C 2.280 179.472 177.584 -0.654 0.000 1.193 335 A CA 2.302 53.782 52.037 -0.928 0.000 0.629 335 A CB -0.898 17.377 19.000 -1.208 0.000 0.826 335 A HN 0.533 nan 8.150 nan 0.000 0.447 336 K N -0.899 119.343 120.400 -0.265 0.000 2.209 336 K HA -0.087 4.239 4.320 0.010 0.000 0.204 336 K C 1.919 178.496 176.600 -0.038 0.000 1.048 336 K CA 1.310 57.591 56.287 -0.010 0.000 0.940 336 K CB -0.122 32.387 32.500 0.015 0.000 0.729 336 K HN 0.398 nan 8.250 nan 0.000 0.451 337 R N 0.323 120.751 120.500 -0.119 0.000 2.317 337 R HA 0.094 4.440 4.340 0.010 0.000 0.208 337 R C -0.059 176.151 176.300 -0.150 0.000 0.914 337 R CA -0.230 55.815 56.100 -0.092 0.000 1.060 337 R CB 0.144 30.417 30.300 -0.045 0.000 1.015 337 R HN -0.005 nan 8.270 nan 0.000 0.498 338 L N 1.466 122.524 121.223 -0.275 0.000 2.319 338 L HA 0.121 4.467 4.340 0.010 0.000 0.280 338 L C 0.171 176.970 176.870 -0.118 0.000 1.099 338 L CA 0.119 54.761 54.840 -0.330 0.000 0.828 338 L CB 1.443 43.130 42.059 -0.621 0.000 1.150 338 L HN -0.121 nan 8.230 nan 0.000 0.442 339 S N 4.130 119.779 115.700 -0.086 0.000 2.596 339 S HA 0.344 4.820 4.470 0.010 0.000 0.298 339 S C 1.314 175.912 174.600 -0.004 0.000 1.255 339 S CA 0.730 58.912 58.200 -0.029 0.000 1.083 339 S CB -0.495 62.694 63.200 -0.019 0.000 0.837 339 S HN 1.483 nan 8.310 nan 0.000 0.499 340 G N 4.597 113.404 108.800 0.011 0.000 2.253 340 G HA2 -0.333 3.633 3.960 0.010 0.000 0.251 340 G HA3 -0.333 3.633 3.960 0.010 0.000 0.251 340 G C 0.576 175.493 174.900 0.027 0.000 0.998 340 G CA 0.507 45.614 45.100 0.011 0.000 0.621 340 G HN 0.846 nan 8.290 nan 0.000 0.524 341 F N 1.140 121.034 119.950 -0.094 0.000 2.113 341 F HA 0.210 4.742 4.527 0.008 0.000 0.297 341 F C 2.551 178.308 175.800 -0.073 0.000 1.103 341 F CA 2.179 60.122 58.000 -0.094 0.000 1.248 341 F CB -0.061 38.859 39.000 -0.133 0.000 0.999 341 F HN 0.153 nan 8.300 nan 0.000 0.475 342 M N 0.545 120.175 119.600 0.050 0.000 2.632 342 M HA -0.078 4.408 4.480 0.010 0.000 0.256 342 M C 1.553 177.791 176.300 -0.103 0.000 1.080 342 M CA 0.880 56.154 55.300 -0.043 0.000 1.084 342 M CB -1.084 31.541 32.600 0.042 0.000 1.439 342 M HN 0.214 nan 8.290 nan 0.000 0.509 343 E N 0.348 120.486 120.200 -0.102 0.000 2.285 343 E HA 0.103 4.459 4.350 0.010 0.000 0.194 343 E C 0.909 177.427 176.600 -0.137 0.000 0.997 343 E CA 0.204 56.547 56.400 -0.095 0.000 0.845 343 E CB 0.034 29.695 29.700 -0.065 0.000 0.782 343 E HN 0.442 nan 8.360 nan 0.000 0.491 344 L N 1.456 122.545 121.223 -0.224 0.000 2.466 344 L HA 0.108 4.454 4.340 0.010 0.000 0.257 344 L C 1.094 177.828 176.870 -0.227 0.000 1.189 344 L CA -0.833 53.860 54.840 -0.244 0.000 0.813 344 L CB 0.202 42.045 42.059 -0.360 0.000 1.118 344 L HN 0.093 nan 8.230 nan 0.000 0.471 345 C N -0.183 119.013 119.300 -0.174 0.000 2.580 345 C HA 0.148 4.614 4.460 0.010 0.000 0.371 345 C C 1.699 176.598 174.990 -0.151 0.000 1.308 345 C CA -0.814 58.124 59.018 -0.133 0.000 2.428 345 C CB 1.002 28.686 27.740 -0.094 0.000 2.529 345 C HN 0.822 nan 8.230 nan 0.000 0.657 346 Q N 1.344 121.078 119.800 -0.110 0.000 2.112 346 Q HA -0.206 4.140 4.340 0.010 0.000 0.206 346 Q C 2.027 177.977 176.000 -0.082 0.000 0.987 346 Q CA 2.570 58.317 55.803 -0.093 0.000 0.858 346 Q CB -0.773 27.931 28.738 -0.057 0.000 0.905 346 Q HN 0.987 nan 8.270 nan 0.000 0.420 347 N N 0.538 119.197 118.700 -0.069 0.000 2.069 347 N HA -0.175 4.571 4.740 0.010 0.000 0.191 347 N C 1.116 176.590 175.510 -0.060 0.000 1.031 347 N CA 1.817 54.836 53.050 -0.052 0.000 0.852 347 N CB -0.022 38.439 38.487 -0.043 0.000 1.018 347 N HN 0.091 nan 8.380 nan 0.000 0.423 348 D N -0.129 120.215 120.400 -0.092 0.000 2.117 348 D HA -0.119 4.527 4.640 0.010 0.000 0.198 348 D C 1.983 178.207 176.300 -0.126 0.000 0.982 348 D CA 0.864 54.803 54.000 -0.101 0.000 0.828 348 D CB -0.363 40.362 40.800 -0.125 0.000 0.967 348 D HN 0.500 nan 8.370 nan 0.000 0.464 349 Q N 0.139 119.796 119.800 -0.239 0.000 2.061 349 Q HA -0.126 4.220 4.340 0.010 0.000 0.204 349 Q C 2.427 178.474 176.000 0.079 0.000 0.984 349 Q CA 0.943 56.588 55.803 -0.263 0.000 0.846 349 Q CB -0.129 28.371 28.738 -0.397 0.000 0.902 349 Q HN 0.345 nan 8.270 nan 0.000 0.421 350 I N 0.092 120.674 120.570 0.020 0.000 2.179 350 I HA -0.279 3.897 4.170 0.010 0.000 0.242 350 I C 2.272 178.411 176.117 0.037 0.000 1.088 350 I CA 0.923 62.246 61.300 0.038 0.000 1.357 350 I CB -0.335 37.668 38.000 0.005 0.000 1.051 350 I HN 0.048 nan 8.210 nan 0.000 0.409 351 V N 1.065 120.991 119.914 0.020 0.000 2.287 351 V HA -0.291 3.835 4.120 0.010 0.000 0.248 351 V C 2.370 178.493 176.094 0.047 0.000 1.053 351 V CA 1.828 64.141 62.300 0.021 0.000 1.027 351 V CB -0.523 31.305 31.823 0.008 0.000 0.646 351 V HN 0.366 nan 8.190 nan 0.000 0.447 352 L N -1.071 120.202 121.223 0.084 0.000 2.056 352 L HA -0.160 4.186 4.340 0.010 0.000 0.207 352 L C 2.412 179.349 176.870 0.111 0.000 1.078 352 L CA 1.436 56.349 54.840 0.121 0.000 0.749 352 L CB -0.486 41.707 42.059 0.223 0.000 0.901 352 L HN 0.290 nan 8.230 nan 0.000 0.433 353 L N -0.194 121.112 121.223 0.139 0.000 2.056 353 L HA -0.222 4.123 4.340 0.010 0.000 0.207 353 L C 2.721 179.607 176.870 0.027 0.000 1.078 353 L CA 1.269 56.155 54.840 0.077 0.000 0.749 353 L CB -0.369 41.748 42.059 0.098 0.000 0.901 353 L HN 0.242 nan 8.230 nan 0.000 0.433 354 K N 0.048 120.455 120.400 0.011 0.000 2.097 354 K HA -0.184 4.141 4.320 0.010 0.000 0.206 354 K C 2.009 178.598 176.600 -0.018 0.000 1.049 354 K CA 1.409 57.672 56.287 -0.040 0.000 0.933 354 K CB -0.020 32.453 32.500 -0.044 0.000 0.717 354 K HN 0.298 nan 8.250 nan 0.000 0.442 355 A N -0.218 122.613 122.820 0.019 0.000 1.975 355 A HA 0.067 4.393 4.320 0.010 0.000 0.215 355 A C 2.080 179.692 177.584 0.047 0.000 1.170 355 A CA 1.397 53.456 52.037 0.037 0.000 0.656 355 A CB -0.233 18.790 19.000 0.039 0.000 0.821 355 A HN 0.492 nan 8.150 nan 0.000 0.449 356 G N -1.394 107.431 108.800 0.041 0.000 2.762 356 G HA2 0.308 4.274 3.960 0.010 0.000 0.209 356 G HA3 0.308 4.274 3.960 0.010 0.000 0.209 356 G C 1.550 176.473 174.900 0.038 0.000 1.134 356 G CA 0.979 46.099 45.100 0.032 0.000 0.781 356 G HN 0.605 nan 8.290 nan 0.000 0.528 357 A N 1.039 123.890 122.820 0.052 0.000 1.883 357 A HA -0.067 4.258 4.320 0.010 0.000 0.217 357 A C 2.269 179.915 177.584 0.102 0.000 1.186 357 A CA 2.269 54.348 52.037 0.070 0.000 0.624 357 A CB -0.380 18.659 19.000 0.066 0.000 0.822 357 A HN 0.367 nan 8.150 nan 0.000 0.444 358 M N 0.134 119.834 119.600 0.166 0.000 2.159 358 M HA -0.126 4.359 4.480 0.010 0.000 0.263 358 M C 1.746 178.068 176.300 0.037 0.000 1.063 358 M CA 1.970 57.365 55.300 0.159 0.000 1.110 358 M CB -0.570 32.209 32.600 0.298 0.000 1.374 358 M HN 0.546 nan 8.290 nan 0.000 0.411 359 E N -1.042 119.172 120.200 0.024 0.000 2.085 359 E HA -0.188 4.168 4.350 0.010 0.000 0.194 359 E C 1.958 178.542 176.600 -0.026 0.000 0.994 359 E CA 1.682 58.065 56.400 -0.029 0.000 0.801 359 E CB -0.338 29.346 29.700 -0.026 0.000 0.743 359 E HN 0.388 nan 8.360 nan 0.000 0.453 360 V N 0.948 120.850 119.914 -0.021 0.000 2.358 360 V HA -0.222 3.903 4.120 0.010 0.000 0.246 360 V C 2.375 178.456 176.094 -0.022 0.000 1.047 360 V CA 1.246 63.519 62.300 -0.045 0.000 1.035 360 V CB -0.335 31.466 31.823 -0.035 0.000 0.658 360 V HN 0.126 nan 8.190 nan 0.000 0.452 361 V N -0.117 119.799 119.914 0.003 0.000 2.287 361 V HA -0.291 3.835 4.120 0.010 0.000 0.248 361 V C 2.333 178.424 176.094 -0.005 0.000 1.053 361 V CA 2.121 64.422 62.300 0.002 0.000 1.027 361 V CB -0.559 31.273 31.823 0.015 0.000 0.646 361 V HN 0.448 nan 8.190 nan 0.000 0.447 362 L N -0.619 120.596 121.223 -0.013 0.000 2.042 362 L HA -0.175 4.171 4.340 0.010 0.000 0.210 362 L C 2.469 179.448 176.870 0.181 0.000 1.076 362 L CA 1.247 56.096 54.840 0.015 0.000 0.749 362 L CB -0.675 41.317 42.059 -0.111 0.000 0.893 362 L HN 0.205 nan 8.230 nan 0.000 0.432 363 V N -0.266 119.764 119.914 0.193 0.000 2.295 363 V HA -0.283 3.843 4.120 0.010 0.000 0.246 363 V C 2.578 178.731 176.094 0.099 0.000 1.049 363 V CA 1.720 64.157 62.300 0.228 0.000 1.024 363 V CB -0.639 31.280 31.823 0.160 0.000 0.648 363 V HN 0.405 nan 8.190 nan 0.000 0.447 364 R N -0.600 119.916 120.500 0.027 0.000 2.139 364 R HA -0.229 4.116 4.340 0.010 0.000 0.243 364 R C 2.319 178.633 176.300 0.024 0.000 1.145 364 R CA 1.952 58.058 56.100 0.010 0.000 0.976 364 R CB -0.485 29.813 30.300 -0.004 0.000 0.866 364 R HN 0.519 nan 8.270 nan 0.000 0.449 365 M N 0.889 120.501 119.600 0.021 0.000 2.195 365 M HA -0.241 4.244 4.480 0.010 0.000 0.260 365 M C 2.526 178.839 176.300 0.023 0.000 1.066 365 M CA 1.959 57.260 55.300 0.002 0.000 1.089 365 M CB -0.331 32.241 32.600 -0.046 0.000 1.377 365 M HN 0.457 nan 8.290 nan 0.000 0.411 366 C N 0.115 119.426 119.300 0.017 0.000 2.419 366 C HA -0.072 4.394 4.460 0.010 0.000 0.281 366 C C 2.352 177.387 174.990 0.076 0.000 1.336 366 C CA 0.739 59.765 59.018 0.013 0.000 1.770 366 C CB -1.579 26.136 27.740 -0.041 0.000 1.929 366 C HN 0.566 nan 8.230 nan 0.000 0.509 367 R N 1.439 121.978 120.500 0.064 0.000 2.115 367 R HA 0.056 4.402 4.340 0.010 0.000 0.230 367 R C 2.117 178.465 176.300 0.079 0.000 1.111 367 R CA 1.506 57.641 56.100 0.059 0.000 0.976 367 R CB -0.303 30.026 30.300 0.048 0.000 0.870 367 R HN 0.647 nan 8.270 nan 0.000 0.445 368 A N -0.447 122.434 122.820 0.102 0.000 2.423 368 A HA 0.077 4.403 4.320 0.010 0.000 0.246 368 A C -0.448 177.294 177.584 0.263 0.000 1.278 368 A CA -0.303 51.810 52.037 0.126 0.000 0.903 368 A CB 0.057 19.104 19.000 0.078 0.000 0.997 368 A HN 0.265 nan 8.150 nan 0.000 0.510 369 Y N 0.552 120.922 120.300 0.116 0.000 2.377 369 Y HA 0.477 5.033 4.550 0.010 0.000 0.339 369 Y C -0.306 175.671 175.900 0.129 0.000 1.011 369 Y CA -1.302 56.864 58.100 0.110 0.000 1.093 369 Y CB 1.009 39.445 38.460 -0.039 0.000 1.201 369 Y HN 0.256 nan 8.280 nan 0.000 0.455 370 N N 4.501 122.869 118.700 -0.552 0.000 2.518 370 N HA 0.409 5.155 4.740 0.010 0.000 0.254 370 N C 0.103 175.236 175.510 -0.627 0.000 0.979 370 N CA 0.142 52.916 53.050 -0.460 0.000 0.930 370 N CB 1.314 39.538 38.487 -0.439 0.000 1.152 370 N HN 0.894 nan 8.380 nan 0.000 0.505 371 A N 3.188 125.806 122.820 -0.336 0.000 2.067 371 A HA -0.128 4.198 4.320 0.010 0.000 0.219 371 A C 1.459 179.082 177.584 0.064 0.000 1.158 371 A CA 1.124 53.149 52.037 -0.020 0.000 0.661 371 A CB -0.113 18.924 19.000 0.061 0.000 0.801 371 A HN 0.747 nan 8.150 nan 0.000 0.452 372 D N 0.880 121.262 120.400 -0.030 0.000 2.104 372 D HA -0.155 4.491 4.640 0.010 0.000 0.194 372 D C 1.214 177.515 176.300 0.003 0.000 0.994 372 D CA 1.778 55.773 54.000 -0.007 0.000 0.830 372 D CB -0.292 40.476 40.800 -0.053 0.000 0.959 372 D HN 0.740 nan 8.370 nan 0.000 0.452 373 N N -1.001 117.677 118.700 -0.037 0.000 2.177 373 N HA 0.046 4.791 4.740 0.010 0.000 0.218 373 N C -0.364 175.165 175.510 0.031 0.000 1.182 373 N CA -0.225 52.822 53.050 -0.005 0.000 0.882 373 N CB 0.110 38.584 38.487 -0.021 0.000 1.052 373 N HN -0.065 nan 8.380 nan 0.000 0.519 374 R N -0.156 120.348 120.500 0.007 0.000 3.336 374 R HA -0.134 4.212 4.340 0.010 0.000 0.260 374 R C -0.717 175.742 176.300 0.266 0.000 1.032 374 R CA 1.141 57.330 56.100 0.148 0.000 0.693 374 R CB -2.801 27.675 30.300 0.293 0.000 1.134 374 R HN 0.669 nan 8.270 nan 0.000 0.433 375 T N -3.745 110.842 114.554 0.054 0.000 2.945 375 T HA 0.703 5.059 4.350 0.010 0.000 0.286 375 T C 0.046 174.952 174.700 0.343 0.000 1.025 375 T CA -0.817 61.483 62.100 0.332 0.000 1.039 375 T CB 2.575 71.643 68.868 0.334 0.000 1.068 375 T HN 0.059 nan 8.240 nan 0.000 0.497 376 V N 1.781 121.972 119.914 0.461 0.000 2.815 376 V HA 0.630 4.756 4.120 0.010 0.000 0.314 376 V C -1.076 175.091 176.094 0.121 0.000 1.064 376 V CA -1.388 61.086 62.300 0.289 0.000 0.952 376 V CB 1.601 33.495 31.823 0.119 0.000 1.020 376 V HN 0.900 nan 8.190 nan 0.000 0.439 377 F N 6.945 126.681 119.950 -0.357 0.000 2.494 377 F HA 0.505 5.038 4.527 0.009 0.000 0.369 377 F C -0.711 175.032 175.800 -0.095 0.000 1.098 377 F CA -0.218 57.437 58.000 -0.575 0.000 1.154 377 F CB 0.291 38.871 39.000 -0.701 0.000 1.103 377 F HN 0.442 nan 8.300 nan 0.000 0.549 378 F N 5.417 124.968 119.950 -0.664 0.000 2.607 378 F HA 0.284 4.816 4.527 0.009 0.000 0.322 378 F C -0.085 175.472 175.800 -0.404 0.000 1.176 378 F CA -0.945 56.812 58.000 -0.405 0.000 0.977 378 F CB 0.951 39.891 39.000 -0.100 0.000 1.242 378 F HN 0.623 nan 8.300 nan 0.000 0.465 379 E N 4.142 123.700 120.200 -1.071 0.000 2.360 379 E HA -0.249 4.107 4.350 0.010 0.000 0.238 379 E C 1.044 177.414 176.600 -0.384 0.000 1.186 379 E CA 1.011 57.004 56.400 -0.679 0.000 0.719 379 E CB -1.406 27.945 29.700 -0.582 0.000 1.236 379 E HN 1.377 nan 8.360 nan 0.000 0.386 380 G N -0.522 107.845 108.800 -0.723 0.000 2.213 380 G HA2 -0.320 3.646 3.960 0.010 0.000 0.236 380 G HA3 -0.320 3.646 3.960 0.010 0.000 0.236 380 G C 0.233 174.757 174.900 -0.626 0.000 0.991 380 G CA 0.698 45.466 45.100 -0.553 0.000 0.629 380 G HN 0.294 nan 8.290 nan 0.000 0.517 381 K N -1.103 118.758 120.400 -0.899 0.000 2.466 381 K HA 0.633 4.958 4.320 0.010 0.000 0.260 381 K C -1.178 175.037 176.600 -0.643 0.000 1.011 381 K CA -1.079 54.719 56.287 -0.815 0.000 0.871 381 K CB 1.438 33.084 32.500 -1.424 0.000 1.404 381 K HN 0.026 nan 8.250 nan 0.000 0.450 382 Y N 0.181 120.347 120.300 -0.223 0.000 2.316 382 Y HA 0.443 4.999 4.550 0.011 0.000 0.331 382 Y C 0.804 176.795 175.900 0.151 0.000 1.083 382 Y CA 0.394 58.521 58.100 0.045 0.000 1.206 382 Y CB 1.575 40.084 38.460 0.081 0.000 1.195 382 Y HN 0.664 nan 8.280 nan 0.000 0.497 383 G N 1.018 110.087 108.800 0.448 0.000 2.642 383 G HA2 0.542 4.507 3.960 0.010 0.000 0.293 383 G HA3 0.542 4.507 3.960 0.010 0.000 0.293 383 G C -0.432 174.663 174.900 0.325 0.000 1.341 383 G CA -0.612 44.733 45.100 0.409 0.000 0.916 383 G HN 0.872 nan 8.290 nan 0.000 0.474 384 G N -0.507 108.404 108.800 0.185 0.000 2.563 384 G HA2 0.426 4.392 3.960 0.010 0.000 0.283 384 G HA3 0.426 4.392 3.960 0.010 0.000 0.283 384 G C 1.378 176.227 174.900 -0.086 0.000 1.309 384 G CA 0.009 45.184 45.100 0.126 0.000 1.022 384 G HN 0.935 nan 8.290 nan 0.000 0.501 385 M N -0.701 118.560 119.600 -0.565 0.000 2.374 385 M HA -0.008 4.478 4.480 0.010 0.000 0.264 385 M C 1.965 178.119 176.300 -0.243 0.000 1.067 385 M CA 2.169 57.029 55.300 -0.733 0.000 1.103 385 M CB -0.586 31.333 32.600 -1.136 0.000 1.402 385 M HN 0.717 nan 8.290 nan 0.000 0.444 386 E N 1.378 121.448 120.200 -0.217 0.000 2.267 386 E HA -0.226 4.130 4.350 0.010 0.000 0.197 386 E C 1.868 178.323 176.600 -0.242 0.000 0.998 386 E CA 1.282 57.582 56.400 -0.166 0.000 0.830 386 E CB -0.623 29.006 29.700 -0.117 0.000 0.751 386 E HN 0.537 nan 8.360 nan 0.000 0.491 387 L N 0.266 121.243 121.223 -0.409 0.000 2.187 387 L HA -0.099 4.247 4.340 0.010 0.000 0.213 387 L C 1.494 177.807 176.870 -0.929 0.000 1.100 387 L CA 1.502 55.869 54.840 -0.789 0.000 0.765 387 L CB -0.284 41.012 42.059 -1.272 0.000 0.904 387 L HN 0.127 nan 8.230 nan 0.000 0.437 388 F N -1.969 117.782 119.950 -0.332 0.000 2.645 388 F HA 0.201 4.733 4.527 0.009 0.000 0.300 388 F C 2.131 177.812 175.800 -0.198 0.000 1.115 388 F CA -0.150 57.663 58.000 -0.312 0.000 1.355 388 F CB -0.403 38.394 39.000 -0.339 0.000 1.026 388 F HN -0.084 nan 8.300 nan 0.000 0.536 389 R N 1.042 121.498 120.500 -0.074 0.000 2.105 389 R HA -0.173 4.173 4.340 0.010 0.000 0.239 389 R C 2.312 178.623 176.300 0.019 0.000 1.135 389 R CA 1.378 57.464 56.100 -0.024 0.000 0.967 389 R CB -0.244 30.030 30.300 -0.042 0.000 0.861 389 R HN 0.306 nan 8.270 nan 0.000 0.442 390 A N 0.532 123.355 122.820 0.005 0.000 2.121 390 A HA -0.067 4.259 4.320 0.010 0.000 0.218 390 A C 2.019 179.689 177.584 0.144 0.000 1.154 390 A CA 0.773 52.845 52.037 0.058 0.000 0.679 390 A CB -0.359 18.653 19.000 0.020 0.000 0.795 390 A HN 0.320 nan 8.150 nan 0.000 0.458 391 L N -0.992 120.284 121.223 0.089 0.000 2.191 391 L HA -0.065 4.281 4.340 0.010 0.000 0.212 391 L C 1.854 178.975 176.870 0.418 0.000 1.103 391 L CA 0.842 55.766 54.840 0.140 0.000 0.769 391 L CB -0.716 41.208 42.059 -0.225 0.000 0.908 391 L HN 0.590 nan 8.230 nan 0.000 0.438 392 G N 0.045 108.994 108.800 0.249 0.000 2.221 392 G HA2 -0.302 3.664 3.960 0.010 0.000 0.265 392 G HA3 -0.302 3.664 3.960 0.010 0.000 0.265 392 G C 0.276 175.325 174.900 0.249 0.000 1.041 392 G CA 0.190 45.438 45.100 0.246 0.000 0.807 392 G HN 0.576 nan 8.290 nan 0.000 0.502 393 C N -1.410 118.005 119.300 0.192 0.000 3.465 393 C HA 0.803 5.269 4.460 0.010 0.000 0.193 393 C C 1.758 176.791 174.990 0.072 0.000 1.515 393 C CA 0.261 59.373 59.018 0.157 0.000 1.340 393 C CB -0.062 27.809 27.740 0.218 0.000 1.928 393 C HN 0.694 nan 8.230 nan 0.000 0.510 394 S N 1.053 116.788 115.700 0.058 0.000 2.370 394 S HA -0.231 4.244 4.470 0.010 0.000 0.226 394 S C 1.846 176.453 174.600 0.011 0.000 1.033 394 S CA 2.323 60.536 58.200 0.021 0.000 1.011 394 S CB -0.174 63.039 63.200 0.021 0.000 0.852 394 S HN 0.854 nan 8.310 nan 0.000 0.457 395 E N -0.230 119.987 120.200 0.029 0.000 2.047 395 E HA -0.130 4.225 4.350 0.010 0.000 0.191 395 E C 2.065 178.680 176.600 0.025 0.000 0.987 395 E CA 1.250 57.666 56.400 0.026 0.000 0.799 395 E CB -0.249 29.472 29.700 0.035 0.000 0.752 395 E HN 0.452 nan 8.360 nan 0.000 0.449 396 L N 0.996 122.237 121.223 0.030 0.000 2.017 396 L HA -0.201 4.145 4.340 0.010 0.000 0.208 396 L C 1.998 178.865 176.870 -0.005 0.000 1.073 396 L CA 1.517 56.368 54.840 0.018 0.000 0.745 396 L CB -0.475 41.604 42.059 0.032 0.000 0.894 396 L HN 0.200 nan 8.230 nan 0.000 0.432 397 I N -0.840 119.714 120.570 -0.027 0.000 2.163 397 I HA -0.273 3.902 4.170 0.010 0.000 0.243 397 I C 2.754 178.897 176.117 0.043 0.000 1.085 397 I CA 1.716 62.992 61.300 -0.041 0.000 1.347 397 I CB -1.753 36.184 38.000 -0.105 0.000 1.044 397 I HN 0.362 nan 8.210 nan 0.000 0.408 398 S N 0.303 116.001 115.700 -0.003 0.000 2.370 398 S HA -0.167 4.309 4.470 0.010 0.000 0.226 398 S C 2.284 176.941 174.600 0.094 0.000 1.033 398 S CA 1.931 60.144 58.200 0.023 0.000 1.011 398 S CB -0.100 63.097 63.200 -0.006 0.000 0.852 398 S HN 0.454 nan 8.310 nan 0.000 0.457 399 S N 0.982 116.724 115.700 0.070 0.000 2.382 399 S HA 0.028 4.504 4.470 0.010 0.000 0.228 399 S C 1.706 176.371 174.600 0.108 0.000 1.027 399 S CA 1.257 59.505 58.200 0.079 0.000 0.991 399 S CB -0.360 62.866 63.200 0.044 0.000 0.823 399 S HN 0.512 nan 8.310 nan 0.000 0.469 400 I N 0.219 120.843 120.570 0.090 0.000 2.226 400 I HA -0.166 4.010 4.170 0.010 0.000 0.245 400 I C 1.846 178.023 176.117 0.100 0.000 1.100 400 I CA 1.224 62.563 61.300 0.065 0.000 1.374 400 I CB -0.285 37.696 38.000 -0.032 0.000 1.057 400 I HN 0.196 nan 8.210 nan 0.000 0.413 401 F N 1.113 121.039 119.950 -0.040 0.000 2.186 401 F HA -0.211 4.322 4.527 0.009 0.000 0.299 401 F C 2.217 177.973 175.800 -0.073 0.000 1.090 401 F CA 1.404 59.374 58.000 -0.049 0.000 1.307 401 F CB -0.570 38.455 39.000 0.043 0.000 1.019 401 F HN 0.088 nan 8.300 nan 0.000 0.489 402 D N -0.561 119.944 120.400 0.175 0.000 2.117 402 D HA -0.215 4.431 4.640 0.010 0.000 0.197 402 D C 2.107 178.453 176.300 0.076 0.000 0.987 402 D CA 1.070 55.138 54.000 0.112 0.000 0.829 402 D CB -0.668 40.195 40.800 0.106 0.000 0.961 402 D HN 0.221 nan 8.370 nan 0.000 0.460 403 F N 1.289 121.209 119.950 -0.050 0.000 2.075 403 F HA -0.196 4.337 4.527 0.010 0.000 0.297 403 F C 2.560 178.268 175.800 -0.153 0.000 1.113 403 F CA 1.352 59.309 58.000 -0.071 0.000 1.218 403 F CB -0.434 38.531 39.000 -0.058 0.000 0.984 403 F HN -0.177 nan 8.300 nan 0.000 0.472 404 S N -0.700 114.844 115.700 -0.260 0.000 2.374 404 S HA -0.285 4.190 4.470 0.010 0.000 0.227 404 S C 2.201 176.381 174.600 -0.700 0.000 1.037 404 S CA 1.416 59.272 58.200 -0.572 0.000 1.024 404 S CB -0.771 61.936 63.200 -0.822 0.000 0.861 404 S HN 0.592 nan 8.310 nan 0.000 0.456 405 H N 0.552 119.206 119.070 -0.695 0.000 2.321 405 H HA -0.032 4.530 4.556 0.010 0.000 0.300 405 H C 2.306 177.503 175.328 -0.219 0.000 1.087 405 H CA 1.778 57.629 56.048 -0.327 0.000 1.319 405 H CB -0.238 29.482 29.762 -0.069 0.000 1.379 405 H HN 0.363 nan 8.280 nan 0.000 0.501 406 S N 0.461 116.051 115.700 -0.182 0.000 2.382 406 S HA -0.118 4.358 4.470 0.010 0.000 0.228 406 S C 2.252 176.633 174.600 -0.366 0.000 1.027 406 S CA 0.752 58.816 58.200 -0.228 0.000 0.991 406 S CB -0.165 62.923 63.200 -0.187 0.000 0.823 406 S HN 0.165 nan 8.310 nan 0.000 0.469 407 L N 2.127 123.054 121.223 -0.493 0.000 2.056 407 L HA -0.047 4.299 4.340 0.010 0.000 0.207 407 L C 2.736 179.320 176.870 -0.476 0.000 1.078 407 L CA 1.815 56.358 54.840 -0.495 0.000 0.749 407 L CB -1.513 40.296 42.059 -0.416 0.000 0.901 407 L HN 0.471 nan 8.230 nan 0.000 0.433 408 S N -0.437 115.028 115.700 -0.392 0.000 2.402 408 S HA -0.246 4.230 4.470 0.010 0.000 0.233 408 S C 2.065 176.435 174.600 -0.384 0.000 1.030 408 S CA 1.191 59.160 58.200 -0.384 0.000 1.003 408 S CB -0.580 62.507 63.200 -0.188 0.000 0.813 408 S HN 0.353 nan 8.310 nan 0.000 0.477 409 A N 0.694 123.332 122.820 -0.304 0.000 2.066 409 A HA 0.286 4.612 4.320 0.010 0.000 0.218 409 A C 1.997 179.481 177.584 -0.167 0.000 1.157 409 A CA 0.900 52.838 52.037 -0.164 0.000 0.670 409 A CB -0.508 18.390 19.000 -0.170 0.000 0.804 409 A HN 0.502 nan 8.150 nan 0.000 0.453 410 L N -1.502 119.499 121.223 -0.370 0.000 2.395 410 L HA 0.071 4.417 4.340 0.010 0.000 0.218 410 L C 0.472 177.123 176.870 -0.364 0.000 1.130 410 L CA 0.696 55.249 54.840 -0.478 0.000 0.826 410 L CB -1.281 40.210 42.059 -0.946 0.000 0.941 410 L HN 0.589 nan 8.230 nan 0.000 0.451 411 H N -1.443 117.407 119.070 -0.367 0.000 2.496 411 H HA -0.211 4.351 4.556 0.010 0.000 0.323 411 H C -0.244 175.031 175.328 -0.089 0.000 1.054 411 H CA -0.118 55.817 56.048 -0.189 0.000 1.095 411 H CB -1.718 27.977 29.762 -0.111 0.000 1.595 411 H HN -0.058 nan 8.280 nan 0.000 0.388 412 F N 0.304 120.227 119.950 -0.045 0.000 2.607 412 F HA 0.036 4.569 4.527 0.010 0.000 0.374 412 F C 1.420 177.229 175.800 0.016 0.000 1.104 412 F CA 0.448 58.440 58.000 -0.014 0.000 1.296 412 F CB 0.407 39.374 39.000 -0.056 0.000 1.085 412 F HN 0.357 nan 8.300 nan 0.000 0.584 413 S N 2.265 118.125 115.700 0.267 0.000 2.624 413 S HA 0.165 4.641 4.470 0.010 0.000 0.263 413 S C 1.066 175.726 174.600 0.100 0.000 1.287 413 S CA -0.778 57.523 58.200 0.168 0.000 0.990 413 S CB 0.940 64.242 63.200 0.170 0.000 0.950 413 S HN 0.603 nan 8.310 nan 0.000 0.561 414 E N 1.011 121.256 120.200 0.075 0.000 2.085 414 E HA -0.173 4.182 4.350 0.010 0.000 0.194 414 E C 1.378 177.944 176.600 -0.057 0.000 0.994 414 E CA 1.508 57.929 56.400 0.036 0.000 0.801 414 E CB -0.494 29.282 29.700 0.127 0.000 0.743 414 E HN 0.687 nan 8.360 nan 0.000 0.453 415 D N 0.739 121.137 120.400 -0.004 0.000 2.117 415 D HA -0.117 4.529 4.640 0.010 0.000 0.198 415 D C 1.872 178.098 176.300 -0.122 0.000 0.982 415 D CA 0.836 54.783 54.000 -0.088 0.000 0.828 415 D CB -0.161 40.560 40.800 -0.132 0.000 0.967 415 D HN 0.326 nan 8.370 nan 0.000 0.464 416 E N 0.072 120.276 120.200 0.008 0.000 2.072 416 E HA -0.136 4.220 4.350 0.010 0.000 0.191 416 E C 2.301 178.726 176.600 -0.291 0.000 0.985 416 E CA 0.729 57.172 56.400 0.073 0.000 0.801 416 E CB -0.123 29.742 29.700 0.276 0.000 0.750 416 E HN 0.421 nan 8.360 nan 0.000 0.452 417 I N -1.200 119.102 120.570 -0.448 0.000 2.439 417 I HA -0.046 4.130 4.170 0.010 0.000 0.251 417 I C 2.237 177.905 176.117 -0.749 0.000 1.139 417 I CA 1.246 62.132 61.300 -0.691 0.000 1.438 417 I CB -0.165 37.475 38.000 -0.600 0.000 1.085 417 I HN -0.082 nan 8.210 nan 0.000 0.427 418 A N 1.879 124.255 122.820 -0.740 0.000 1.858 418 A HA -0.081 4.245 4.320 0.010 0.000 0.216 418 A C 2.311 179.729 177.584 -0.276 0.000 1.190 418 A CA 2.162 53.856 52.037 -0.572 0.000 0.617 418 A CB -1.190 17.682 19.000 -0.215 0.000 0.827 418 A HN 0.542 nan 8.150 nan 0.000 0.443 419 L N -2.231 118.840 121.223 -0.253 0.000 2.046 419 L HA -0.188 4.158 4.340 0.010 0.000 0.208 419 L C 2.619 179.151 176.870 -0.564 0.000 1.077 419 L CA 1.755 56.432 54.840 -0.272 0.000 0.747 419 L CB -0.646 41.357 42.059 -0.092 0.000 0.896 419 L HN 0.576 nan 8.230 nan 0.000 0.432 420 Y N 1.194 120.962 120.300 -0.886 0.000 2.145 420 Y HA -0.283 4.274 4.550 0.011 0.000 0.286 420 Y C 2.923 178.534 175.900 -0.482 0.000 1.145 420 Y CA 1.915 59.480 58.100 -0.891 0.000 1.148 420 Y CB -0.698 37.256 38.460 -0.844 0.000 0.981 420 Y HN 0.319 nan 8.280 nan 0.000 0.507 421 T N -1.738 112.485 114.554 -0.551 0.000 2.867 421 T HA -0.092 4.264 4.350 0.010 0.000 0.268 421 T C 2.128 176.737 174.700 -0.151 0.000 1.057 421 T CA 1.063 62.898 62.100 -0.442 0.000 1.136 421 T CB -0.976 67.620 68.868 -0.453 0.000 0.874 421 T HN 0.336 nan 8.240 nan 0.000 0.466 422 A N 1.733 124.547 122.820 -0.010 0.000 1.908 422 A HA 0.103 4.429 4.320 0.010 0.000 0.218 422 A C 2.409 179.938 177.584 -0.091 0.000 1.181 422 A CA 1.464 53.546 52.037 0.075 0.000 0.627 422 A CB -0.923 18.101 19.000 0.040 0.000 0.818 422 A HN 0.550 nan 8.150 nan 0.000 0.445 423 L N -0.749 120.340 121.223 -0.222 0.000 2.109 423 L HA -0.110 4.236 4.340 0.010 0.000 0.207 423 L C 2.473 179.222 176.870 -0.201 0.000 1.086 423 L CA 0.644 55.363 54.840 -0.203 0.000 0.760 423 L CB -0.388 41.531 42.059 -0.233 0.000 0.910 423 L HN 0.232 nan 8.230 nan 0.000 0.437 424 V N 0.004 119.713 119.914 -0.341 0.000 2.332 424 V HA -0.302 3.823 4.120 0.010 0.000 0.248 424 V C 2.323 178.352 176.094 -0.107 0.000 1.055 424 V CA 1.857 64.001 62.300 -0.261 0.000 1.038 424 V CB -0.358 31.245 31.823 -0.367 0.000 0.651 424 V HN 0.331 nan 8.190 nan 0.000 0.450 425 L N -0.478 120.700 121.223 -0.074 0.000 2.049 425 L HA 0.100 4.446 4.340 0.010 0.000 0.203 425 L C 1.189 178.065 176.870 0.009 0.000 1.074 425 L CA 1.655 56.485 54.840 -0.018 0.000 0.749 425 L CB -0.156 41.894 42.059 -0.015 0.000 0.907 425 L HN 0.121 nan 8.230 nan 0.000 0.439 426 I N 2.400 122.967 120.570 -0.005 0.000 2.243 426 I HA 0.158 4.334 4.170 0.010 0.000 0.297 426 I C -0.256 175.861 176.117 0.001 0.000 1.161 426 I CA 0.189 61.502 61.300 0.021 0.000 1.298 426 I CB -1.539 36.470 38.000 0.015 0.000 1.475 426 I HN 0.310 nan 8.210 nan 0.000 0.561 427 N N 4.611 123.317 118.700 0.010 0.000 2.524 427 N HA 0.365 5.111 4.740 0.010 0.000 0.261 427 N C 0.519 176.013 175.510 -0.027 0.000 0.998 427 N CA -0.323 52.730 53.050 0.005 0.000 0.915 427 N CB 1.942 40.453 38.487 0.040 0.000 1.187 427 N HN 0.470 nan 8.380 nan 0.000 0.507 428 A N 2.734 125.481 122.820 -0.122 0.000 2.239 428 A HA -0.029 4.297 4.320 0.010 0.000 0.209 428 A C 0.789 178.265 177.584 -0.179 0.000 1.171 428 A CA 0.876 52.814 52.037 -0.165 0.000 0.768 428 A CB -0.572 18.303 19.000 -0.208 0.000 0.790 428 A HN 0.843 nan 8.150 nan 0.000 0.478 429 H N -0.479 118.610 119.070 0.030 0.000 2.539 429 H HA 0.147 4.709 4.556 0.010 0.000 0.269 429 H C 0.181 175.523 175.328 0.024 0.000 0.980 429 H CA -0.501 55.564 56.048 0.028 0.000 1.152 429 H CB 0.308 30.091 29.762 0.035 0.000 1.407 429 H HN 0.160 nan 8.280 nan 0.000 0.564 430 R N 2.154 122.718 120.500 0.106 0.000 2.449 430 R HA 0.103 4.449 4.340 0.010 0.000 0.296 430 R C -2.513 173.820 176.300 0.055 0.000 1.047 430 R CA -1.960 54.183 56.100 0.073 0.000 1.018 430 R CB -0.402 29.929 30.300 0.051 0.000 0.962 430 R HN 0.158 nan 8.270 nan 0.000 0.428 431 P HA 0.016 nan 4.420 nan 0.000 0.264 431 P C 0.701 178.014 177.300 0.022 0.000 1.183 431 P CA 0.746 63.867 63.100 0.035 0.000 0.763 431 P CB 0.529 32.248 31.700 0.031 0.000 0.807 432 G N 1.451 110.259 108.800 0.015 0.000 2.157 432 G HA2 -0.213 3.753 3.960 0.010 0.000 0.239 432 G HA3 -0.213 3.753 3.960 0.010 0.000 0.239 432 G C -0.039 174.859 174.900 -0.003 0.000 0.982 432 G CA -0.505 44.598 45.100 0.005 0.000 0.650 432 G HN 0.446 nan 8.290 nan 0.000 0.527 433 L N 0.049 121.270 121.223 -0.002 0.000 2.426 433 L HA 0.350 4.696 4.340 0.010 0.000 0.271 433 L C 1.621 178.479 176.870 -0.020 0.000 1.169 433 L CA 0.108 54.939 54.840 -0.015 0.000 0.836 433 L CB 0.997 43.047 42.059 -0.016 0.000 1.112 433 L HN 0.244 nan 8.230 nan 0.000 0.465 434 Q N 0.829 120.610 119.800 -0.031 0.000 2.280 434 Q HA 0.126 4.472 4.340 0.010 0.000 0.228 434 Q C -0.280 175.698 176.000 -0.037 0.000 0.857 434 Q CA 0.304 56.088 55.803 -0.031 0.000 0.939 434 Q CB 0.822 29.541 28.738 -0.033 0.000 1.114 434 Q HN 0.579 nan 8.270 nan 0.000 0.514 435 E N 0.543 120.715 120.200 -0.045 0.000 3.896 435 E HA 0.104 4.460 4.350 0.010 0.000 0.217 435 E C 0.031 176.601 176.600 -0.048 0.000 1.150 435 E CA -0.101 56.270 56.400 -0.049 0.000 1.338 435 E CB 0.726 30.390 29.700 -0.060 0.000 1.242 435 E HN 0.085 nan 8.360 nan 0.000 0.435 436 K N 1.264 121.640 120.400 -0.040 0.000 2.103 436 K HA -0.146 4.180 4.320 0.010 0.000 0.207 436 K C 1.680 178.251 176.600 -0.049 0.000 1.048 436 K CA 1.221 57.483 56.287 -0.041 0.000 0.930 436 K CB 0.239 32.722 32.500 -0.029 0.000 0.716 436 K HN 0.148 nan 8.250 nan 0.000 0.444 437 R N 0.460 120.932 120.500 -0.047 0.000 2.096 437 R HA -0.121 4.225 4.340 0.010 0.000 0.235 437 R C 2.423 178.689 176.300 -0.056 0.000 1.127 437 R CA 1.495 57.563 56.100 -0.053 0.000 0.968 437 R CB -0.179 30.090 30.300 -0.052 0.000 0.861 437 R HN 0.149 nan 8.270 nan 0.000 0.440 438 K N 0.712 121.079 120.400 -0.054 0.000 2.057 438 K HA -0.121 4.205 4.320 0.010 0.000 0.207 438 K C 1.900 178.472 176.600 -0.048 0.000 1.049 438 K CA 1.376 57.630 56.287 -0.054 0.000 0.931 438 K CB 0.111 32.575 32.500 -0.059 0.000 0.714 438 K HN 0.009 nan 8.250 nan 0.000 0.440 439 V N 1.346 121.230 119.914 -0.050 0.000 2.453 439 V HA -0.180 3.945 4.120 0.010 0.000 0.247 439 V C 1.903 177.975 176.094 -0.037 0.000 1.048 439 V CA 1.687 63.962 62.300 -0.042 0.000 1.049 439 V CB -0.413 31.384 31.823 -0.044 0.000 0.672 439 V HN 0.364 nan 8.190 nan 0.000 0.457 440 E N -0.068 120.101 120.200 -0.051 0.000 2.097 440 E HA -0.340 4.016 4.350 0.010 0.000 0.196 440 E C 2.272 178.874 176.600 0.003 0.000 1.000 440 E CA 1.786 58.158 56.400 -0.047 0.000 0.804 440 E CB -0.138 29.521 29.700 -0.068 0.000 0.740 440 E HN 0.519 nan 8.360 nan 0.000 0.454 441 Q N 0.554 120.348 119.800 -0.011 0.000 2.079 441 Q HA -0.139 4.207 4.340 0.010 0.000 0.200 441 Q C 1.994 178.028 176.000 0.056 0.000 0.974 441 Q CA 0.889 56.703 55.803 0.018 0.000 0.840 441 Q CB -0.216 28.502 28.738 -0.033 0.000 0.898 441 Q HN 0.211 nan 8.270 nan 0.000 0.430 442 L N 0.661 121.896 121.223 0.021 0.000 2.012 442 L HA -0.202 4.144 4.340 0.010 0.000 0.210 442 L C 2.358 179.246 176.870 0.030 0.000 1.073 442 L CA 2.306 57.158 54.840 0.020 0.000 0.748 442 L CB -0.987 41.076 42.059 0.007 0.000 0.891 442 L HN 0.461 nan 8.230 nan 0.000 0.431 443 Q N -1.976 117.843 119.800 0.032 0.000 2.061 443 Q HA -0.307 4.039 4.340 0.010 0.000 0.204 443 Q C 2.339 178.377 176.000 0.063 0.000 0.984 443 Q CA 2.250 58.072 55.803 0.031 0.000 0.846 443 Q CB -0.467 28.282 28.738 0.019 0.000 0.902 443 Q HN 0.604 nan 8.270 nan 0.000 0.421 444 Y N 1.417 121.705 120.300 -0.020 0.000 2.145 444 Y HA -0.232 4.323 4.550 0.009 0.000 0.286 444 Y C 1.903 177.803 175.900 0.001 0.000 1.145 444 Y CA 2.002 60.100 58.100 -0.002 0.000 1.148 444 Y CB -0.229 38.230 38.460 -0.002 0.000 0.981 444 Y HN 0.275 nan 8.280 nan 0.000 0.507 445 N N 0.194 118.922 118.700 0.046 0.000 2.166 445 N HA -0.169 4.577 4.740 0.010 0.000 0.186 445 N C 1.918 177.386 175.510 -0.070 0.000 1.019 445 N CA 1.551 54.587 53.050 -0.024 0.000 0.856 445 N CB -0.602 37.905 38.487 0.032 0.000 0.993 445 N HN 0.398 nan 8.380 nan 0.000 0.426 446 L N 1.061 122.254 121.223 -0.052 0.000 2.141 446 L HA -0.114 4.232 4.340 0.010 0.000 0.209 446 L C 2.082 178.901 176.870 -0.085 0.000 1.094 446 L CA 1.055 55.864 54.840 -0.053 0.000 0.763 446 L CB -0.273 41.756 42.059 -0.050 0.000 0.908 446 L HN 0.196 nan 8.230 nan 0.000 0.437 447 E N 0.113 120.211 120.200 -0.169 0.000 2.077 447 E HA -0.212 4.144 4.350 0.010 0.000 0.193 447 E C 2.340 178.673 176.600 -0.444 0.000 0.989 447 E CA 1.018 57.215 56.400 -0.338 0.000 0.800 447 E CB -0.115 29.389 29.700 -0.327 0.000 0.746 447 E HN 0.428 nan 8.360 nan 0.000 0.452 448 L N 0.669 121.684 121.223 -0.345 0.000 2.012 448 L HA -0.256 4.089 4.340 0.010 0.000 0.210 448 L C 2.629 179.492 176.870 -0.011 0.000 1.073 448 L CA 1.221 55.951 54.840 -0.184 0.000 0.748 448 L CB -0.595 41.350 42.059 -0.190 0.000 0.891 448 L HN 0.171 nan 8.230 nan 0.000 0.431 449 A N -0.164 122.659 122.820 0.004 0.000 1.865 449 A HA -0.281 4.045 4.320 0.010 0.000 0.217 449 A C 2.190 179.911 177.584 0.230 0.000 1.191 449 A CA 1.759 53.857 52.037 0.102 0.000 0.623 449 A CB -0.928 18.109 19.000 0.063 0.000 0.826 449 A HN 0.375 nan 8.150 nan 0.000 0.444 450 F N 0.737 120.672 119.950 -0.024 0.000 2.095 450 F HA -0.205 4.328 4.527 0.011 0.000 0.298 450 F C 2.423 178.323 175.800 0.166 0.000 1.104 450 F CA 2.099 60.120 58.000 0.035 0.000 1.232 450 F CB -0.709 38.255 39.000 -0.060 0.000 0.987 450 F HN 0.399 nan 8.300 nan 0.000 0.475 451 H N -1.830 117.276 119.070 0.059 0.000 2.389 451 H HA -0.102 4.460 4.556 0.010 0.000 0.299 451 H C 2.171 177.489 175.328 -0.016 0.000 1.081 451 H CA 1.699 57.697 56.048 -0.083 0.000 1.345 451 H CB -1.173 28.564 29.762 -0.041 0.000 1.393 451 H HN 0.461 nan 8.280 nan 0.000 0.520 452 H N 0.075 119.215 119.070 0.117 0.000 2.290 452 H HA -0.152 4.410 4.556 0.010 0.000 0.298 452 H C 2.491 177.871 175.328 0.085 0.000 1.087 452 H CA 2.136 58.234 56.048 0.083 0.000 1.291 452 H CB -0.246 29.564 29.762 0.080 0.000 1.369 452 H HN 0.408 nan 8.280 nan 0.000 0.492 453 H N 0.160 119.278 119.070 0.079 0.000 2.319 453 H HA -0.114 4.448 4.556 0.010 0.000 0.299 453 H C 2.308 177.606 175.328 -0.050 0.000 1.092 453 H CA 1.793 57.857 56.048 0.027 0.000 1.302 453 H CB -0.055 29.792 29.762 0.142 0.000 1.373 453 H HN 0.392 nan 8.280 nan 0.000 0.497 454 L N -0.341 120.832 121.223 -0.083 0.000 2.046 454 L HA -0.207 4.139 4.340 0.010 0.000 0.208 454 L C 3.273 180.045 176.870 -0.163 0.000 1.077 454 L CA 1.054 55.793 54.840 -0.169 0.000 0.747 454 L CB -0.556 41.349 42.059 -0.257 0.000 0.896 454 L HN 0.382 nan 8.230 nan 0.000 0.432 455 C N 0.454 119.663 119.300 -0.151 0.000 2.432 455 C HA -0.210 4.256 4.460 0.010 0.000 0.277 455 C C 2.973 177.903 174.990 -0.099 0.000 1.249 455 C CA 1.292 60.234 59.018 -0.128 0.000 1.725 455 C CB -0.539 27.129 27.740 -0.119 0.000 2.028 455 C HN 0.449 nan 8.230 nan 0.000 0.477 456 K N -0.245 120.026 120.400 -0.215 0.000 2.097 456 K HA -0.137 4.189 4.320 0.010 0.000 0.206 456 K C 1.613 178.127 176.600 -0.143 0.000 1.049 456 K CA 1.986 58.151 56.287 -0.202 0.000 0.933 456 K CB -0.174 32.126 32.500 -0.333 0.000 0.717 456 K HN 0.741 nan 8.250 nan 0.000 0.442 457 T N -2.802 111.634 114.554 -0.196 0.000 3.163 457 T HA 0.087 4.442 4.350 0.010 0.000 0.252 457 T C -0.241 174.437 174.700 -0.037 0.000 1.056 457 T CA -0.274 61.714 62.100 -0.186 0.000 0.947 457 T CB -0.474 68.221 68.868 -0.288 0.000 1.016 457 T HN 0.390 nan 8.240 nan 0.000 0.554 458 H N 0.971 119.956 119.070 -0.140 0.000 2.713 458 H HA -0.112 4.450 4.556 0.010 0.000 0.311 458 H C 0.436 175.705 175.328 -0.099 0.000 1.175 458 H CA -0.026 55.957 56.048 -0.107 0.000 1.143 458 H CB -0.660 29.052 29.762 -0.083 0.000 1.434 458 H HN 0.305 nan 8.280 nan 0.000 0.418 459 R N 0.622 121.113 120.500 -0.014 0.000 2.596 459 R HA 0.019 4.365 4.340 0.010 0.000 0.369 459 R C 1.682 177.929 176.300 -0.088 0.000 1.042 459 R CA 0.079 56.155 56.100 -0.040 0.000 1.120 459 R CB 0.367 30.654 30.300 -0.021 0.000 1.353 459 R HN 0.564 nan 8.270 nan 0.000 0.564 460 Q N 1.101 120.831 119.800 -0.116 0.000 2.234 460 Q HA -0.139 4.207 4.340 0.010 0.000 0.206 460 Q C 1.472 177.398 176.000 -0.124 0.000 0.980 460 Q CA 2.118 57.829 55.803 -0.152 0.000 0.869 460 Q CB 0.160 28.801 28.738 -0.163 0.000 0.912 460 Q HN 0.266 nan 8.270 nan 0.000 0.436 461 S N 0.532 116.175 115.700 -0.095 0.000 2.440 461 S HA -0.197 4.279 4.470 0.010 0.000 0.238 461 S C 1.846 176.406 174.600 -0.066 0.000 1.010 461 S CA 1.150 59.304 58.200 -0.077 0.000 0.972 461 S CB -0.912 62.248 63.200 -0.066 0.000 0.774 461 S HN 0.661 nan 8.310 nan 0.000 0.501 462 I N -1.028 119.503 120.570 -0.064 0.000 2.676 462 I HA 0.017 4.193 4.170 0.010 0.000 0.259 462 I C 2.072 178.172 176.117 -0.028 0.000 1.194 462 I CA 0.780 62.050 61.300 -0.050 0.000 1.473 462 I CB -0.514 37.471 38.000 -0.025 0.000 1.096 462 I HN 0.177 nan 8.210 nan 0.000 0.443 463 L N 1.795 122.995 121.223 -0.037 0.000 2.042 463 L HA -0.173 4.173 4.340 0.010 0.000 0.210 463 L C 2.998 179.881 176.870 0.022 0.000 1.076 463 L CA 1.506 56.350 54.840 0.007 0.000 0.749 463 L CB -0.823 41.209 42.059 -0.045 0.000 0.893 463 L HN 0.414 nan 8.230 nan 0.000 0.432 464 A N -0.400 122.414 122.820 -0.009 0.000 2.172 464 A HA -0.147 4.179 4.320 0.010 0.000 0.216 464 A C 2.074 179.657 177.584 -0.002 0.000 1.154 464 A CA 1.283 53.319 52.037 -0.002 0.000 0.701 464 A CB -0.248 18.741 19.000 -0.018 0.000 0.789 464 A HN 0.389 nan 8.150 nan 0.000 0.465 465 K N -0.848 119.542 120.400 -0.017 0.000 2.358 465 K HA 0.331 4.657 4.320 0.010 0.000 0.200 465 K C -0.296 176.278 176.600 -0.045 0.000 1.030 465 K CA -0.296 55.967 56.287 -0.041 0.000 1.097 465 K CB 0.272 32.724 32.500 -0.080 0.000 0.862 465 K HN 0.378 nan 8.250 nan 0.000 0.534 466 L N 2.553 123.774 121.223 -0.004 0.000 2.452 466 L HA 0.132 4.478 4.340 0.010 0.000 0.267 466 L C -2.025 174.888 176.870 0.071 0.000 1.188 466 L CA -1.970 52.873 54.840 0.005 0.000 0.821 466 L CB -0.220 41.867 42.059 0.047 0.000 1.102 466 L HN -0.167 nan 8.230 nan 0.000 0.470 467 P HA 0.005 nan 4.420 nan 0.000 0.261 467 P C -2.358 175.062 177.300 0.200 0.000 1.173 467 P CA -0.498 62.727 63.100 0.210 0.000 0.760 467 P CB -0.271 31.683 31.700 0.423 0.000 0.783 468 P HA 0.104 nan 4.420 nan 0.000 0.268 468 P C -0.066 177.319 177.300 0.140 0.000 1.208 468 P CA 0.033 63.210 63.100 0.129 0.000 0.777 468 P CB 0.536 32.296 31.700 0.099 0.000 0.875 469 K N 0.819 121.290 120.400 0.118 0.000 2.185 469 K HA 0.393 4.719 4.320 0.010 0.000 0.271 469 K C 1.162 177.807 176.600 0.074 0.000 1.013 469 K CA 0.653 57.002 56.287 0.104 0.000 0.943 469 K CB 0.084 32.643 32.500 0.098 0.000 0.998 469 K HN 0.710 nan 8.250 nan 0.000 0.468 470 G N 2.458 111.294 108.800 0.060 0.000 2.313 470 G HA2 -0.285 3.681 3.960 0.010 0.000 0.215 470 G HA3 -0.285 3.681 3.960 0.010 0.000 0.215 470 G C 0.941 175.862 174.900 0.035 0.000 1.023 470 G CA 0.454 45.580 45.100 0.042 0.000 0.626 470 G HN 0.607 nan 8.290 nan 0.000 0.503 471 K N 0.976 121.410 120.400 0.058 0.000 1.973 471 K HA 0.284 4.610 4.320 0.010 0.000 0.210 471 K C 2.549 179.103 176.600 -0.076 0.000 1.045 471 K CA 1.934 58.248 56.287 0.045 0.000 0.937 471 K CB -0.749 31.847 32.500 0.160 0.000 0.721 471 K HN 0.412 nan 8.250 nan 0.000 0.438 472 L N 0.726 121.890 121.223 -0.099 0.000 2.043 472 L HA -0.220 4.126 4.340 0.010 0.000 0.212 472 L C 2.835 179.634 176.870 -0.118 0.000 1.075 472 L CA 1.637 56.346 54.840 -0.218 0.000 0.752 472 L CB -0.455 41.539 42.059 -0.108 0.000 0.891 472 L HN 0.310 nan 8.230 nan 0.000 0.432 473 R N -0.406 120.072 120.500 -0.038 0.000 2.094 473 R HA -0.237 4.109 4.340 0.010 0.000 0.239 473 R C 2.552 178.846 176.300 -0.010 0.000 1.137 473 R CA 2.161 58.257 56.100 -0.007 0.000 0.943 473 R CB -0.458 29.851 30.300 0.015 0.000 0.850 473 R HN 0.290 nan 8.270 nan 0.000 0.433 474 S N 0.388 116.078 115.700 -0.017 0.000 2.370 474 S HA -0.120 4.356 4.470 0.010 0.000 0.226 474 S C 2.130 176.716 174.600 -0.024 0.000 1.033 474 S CA 1.279 59.474 58.200 -0.009 0.000 1.011 474 S CB -0.230 62.969 63.200 -0.003 0.000 0.852 474 S HN 0.376 nan 8.310 nan 0.000 0.457 475 L N 0.653 121.828 121.223 -0.080 0.000 2.042 475 L HA -0.152 4.193 4.340 0.010 0.000 0.210 475 L C 2.826 179.672 176.870 -0.040 0.000 1.076 475 L CA 1.380 56.159 54.840 -0.102 0.000 0.749 475 L CB -0.807 41.106 42.059 -0.245 0.000 0.893 475 L HN 0.467 nan 8.230 nan 0.000 0.432 476 C N -1.543 117.742 119.300 -0.024 0.000 2.440 476 C HA -0.132 4.334 4.460 0.010 0.000 0.278 476 C C 3.306 178.356 174.990 0.100 0.000 1.295 476 C CA 1.121 60.178 59.018 0.064 0.000 1.738 476 C CB -0.581 27.208 27.740 0.081 0.000 1.987 476 C HN 0.567 nan 8.230 nan 0.000 0.492 477 S N 0.147 115.883 115.700 0.059 0.000 2.368 477 S HA -0.204 4.272 4.470 0.010 0.000 0.224 477 S C 1.924 176.560 174.600 0.061 0.000 1.029 477 S CA 1.518 59.752 58.200 0.057 0.000 0.988 477 S CB -0.268 62.955 63.200 0.038 0.000 0.838 477 S HN 0.713 nan 8.310 nan 0.000 0.462 478 Q N -0.578 119.258 119.800 0.060 0.000 2.084 478 Q HA -0.189 4.157 4.340 0.010 0.000 0.202 478 Q C 2.091 178.165 176.000 0.123 0.000 0.978 478 Q CA 1.790 57.637 55.803 0.074 0.000 0.844 478 Q CB -0.396 28.375 28.738 0.056 0.000 0.898 478 Q HN 0.765 nan 8.270 nan 0.000 0.426 479 H N 0.685 119.759 119.070 0.008 0.000 2.289 479 H HA -0.143 4.418 4.556 0.009 0.000 0.296 479 H C 1.844 177.216 175.328 0.074 0.000 1.091 479 H CA 1.970 58.018 56.048 -0.000 0.000 1.274 479 H CB -0.461 29.214 29.762 -0.145 0.000 1.364 479 H HN 0.012 nan 8.280 nan 0.000 0.490 480 V N 1.091 120.933 119.914 -0.120 0.000 2.324 480 V HA -0.276 3.850 4.120 0.010 0.000 0.250 480 V C 2.389 178.485 176.094 0.003 0.000 1.060 480 V CA 2.378 64.617 62.300 -0.101 0.000 1.042 480 V CB -0.566 31.266 31.823 0.014 0.000 0.650 480 V HN 0.535 nan 8.190 nan 0.000 0.450 481 E N -0.321 119.905 120.200 0.043 0.000 2.051 481 E HA -0.195 4.161 4.350 0.010 0.000 0.192 481 E C 2.501 179.155 176.600 0.089 0.000 0.991 481 E CA 0.937 57.369 56.400 0.053 0.000 0.799 481 E CB -0.179 29.552 29.700 0.053 0.000 0.748 481 E HN 0.403 nan 8.360 nan 0.000 0.449 482 R N 0.609 121.207 120.500 0.164 0.000 2.115 482 R HA -0.099 4.247 4.340 0.010 0.000 0.230 482 R C 2.360 178.806 176.300 0.245 0.000 1.111 482 R CA 0.574 56.838 56.100 0.274 0.000 0.976 482 R CB -0.907 29.653 30.300 0.432 0.000 0.870 482 R HN 0.198 nan 8.270 nan 0.000 0.445 483 L N 1.602 122.963 121.223 0.230 0.000 2.056 483 L HA -0.111 4.235 4.340 0.010 0.000 0.207 483 L C 2.389 179.303 176.870 0.073 0.000 1.078 483 L CA 1.817 56.729 54.840 0.120 0.000 0.749 483 L CB -0.697 41.478 42.059 0.195 0.000 0.901 483 L HN 0.133 nan 8.230 nan 0.000 0.433 484 Q N 0.049 119.897 119.800 0.080 0.000 2.096 484 Q HA -0.235 4.111 4.340 0.010 0.000 0.204 484 Q C 2.244 178.286 176.000 0.070 0.000 0.982 484 Q CA 2.481 58.339 55.803 0.093 0.000 0.850 484 Q CB -0.317 28.441 28.738 0.032 0.000 0.901 484 Q HN 0.703 nan 8.270 nan 0.000 0.422 485 I N 0.088 120.666 120.570 0.014 0.000 2.179 485 I HA -0.258 3.918 4.170 0.010 0.000 0.242 485 I C 2.300 178.408 176.117 -0.014 0.000 1.088 485 I CA 1.178 62.473 61.300 -0.009 0.000 1.357 485 I CB -0.430 37.590 38.000 0.034 0.000 1.051 485 I HN 0.149 nan 8.210 nan 0.000 0.409 486 F N 1.403 121.205 119.950 -0.246 0.000 2.102 486 F HA -0.284 4.247 4.527 0.007 0.000 0.298 486 F C 2.626 178.292 175.800 -0.224 0.000 1.105 486 F CA 1.877 59.636 58.000 -0.402 0.000 1.239 486 F CB -0.399 37.895 39.000 -1.178 0.000 0.991 486 F HN 0.016 nan 8.300 nan 0.000 0.474 487 Q N -0.742 118.960 119.800 -0.162 0.000 2.124 487 Q HA -0.230 4.116 4.340 0.010 0.000 0.202 487 Q C 2.248 178.094 176.000 -0.257 0.000 0.977 487 Q CA 1.820 57.497 55.803 -0.209 0.000 0.850 487 Q CB -0.325 28.393 28.738 -0.034 0.000 0.901 487 Q HN 0.611 nan 8.270 nan 0.000 0.429 488 H N -0.489 118.442 119.070 -0.232 0.000 2.423 488 H HA -0.088 4.475 4.556 0.011 0.000 0.297 488 H C 2.064 177.214 175.328 -0.297 0.000 1.075 488 H CA 1.005 56.926 56.048 -0.212 0.000 1.342 488 H CB 0.235 29.915 29.762 -0.137 0.000 1.395 488 H HN 0.290 nan 8.280 nan 0.000 0.530 489 L N -0.083 120.958 121.223 -0.303 0.000 2.131 489 L HA -0.084 4.262 4.340 0.010 0.000 0.206 489 L C 0.596 176.918 176.870 -0.913 0.000 1.087 489 L CA 0.999 55.515 54.840 -0.541 0.000 0.767 489 L CB 0.067 41.827 42.059 -0.499 0.000 0.917 489 L HN 0.338 nan 8.230 nan 0.000 0.441 490 H N -1.107 117.604 119.070 -0.599 0.000 2.511 490 H HA 0.191 4.753 4.556 0.009 0.000 0.228 490 H C -1.802 173.232 175.328 -0.491 0.000 1.424 490 H CA -1.293 54.410 56.048 -0.576 0.000 1.321 490 H CB 0.676 29.956 29.762 -0.803 0.000 1.720 490 H HN 0.065 nan 8.280 nan 0.000 0.512 491 P HA -0.093 nan 4.420 nan 0.000 0.217 491 P C 1.669 178.858 177.300 -0.185 0.000 1.151 491 P CA 0.611 63.559 63.100 -0.253 0.000 0.828 491 P CB 0.585 32.138 31.700 -0.245 0.000 0.788 492 I N -0.486 119.991 120.570 -0.153 0.000 2.315 492 I HA -0.130 4.045 4.170 0.010 0.000 0.248 492 I C 2.530 178.587 176.117 -0.100 0.000 1.117 492 I CA 1.024 62.254 61.300 -0.117 0.000 1.404 492 I CB -1.803 36.131 38.000 -0.110 0.000 1.071 492 I HN -0.149 nan 8.210 nan 0.000 0.419 493 V N 0.982 120.837 119.914 -0.097 0.000 2.332 493 V HA -0.241 3.884 4.120 0.010 0.000 0.248 493 V C 2.758 178.837 176.094 -0.024 0.000 1.055 493 V CA 1.462 63.759 62.300 -0.006 0.000 1.038 493 V CB -0.667 31.245 31.823 0.149 0.000 0.651 493 V HN 0.203 nan 8.190 nan 0.000 0.450 494 V N 1.047 120.808 119.914 -0.255 0.000 2.261 494 V HA -0.335 3.791 4.120 0.010 0.000 0.246 494 V C 2.591 178.627 176.094 -0.097 0.000 1.047 494 V CA 2.484 64.486 62.300 -0.497 0.000 1.015 494 V CB -0.999 30.535 31.823 -0.482 0.000 0.642 494 V HN 0.816 nan 8.190 nan 0.000 0.446 495 Q N 0.742 120.506 119.800 -0.061 0.000 2.224 495 Q HA -0.065 4.281 4.340 0.010 0.000 0.203 495 Q C 2.047 178.071 176.000 0.040 0.000 0.970 495 Q CA 1.733 57.539 55.803 0.004 0.000 0.865 495 Q CB -0.394 28.331 28.738 -0.021 0.000 0.922 495 Q HN 0.537 nan 8.270 nan 0.000 0.445 496 A N 0.879 123.720 122.820 0.034 0.000 1.903 496 A HA 0.332 4.658 4.320 0.010 0.000 0.213 496 A C 2.115 179.764 177.584 0.108 0.000 1.185 496 A CA 1.173 53.238 52.037 0.047 0.000 0.628 496 A CB -0.235 18.767 19.000 0.004 0.000 0.830 496 A HN 0.496 nan 8.150 nan 0.000 0.446 497 A N -2.060 120.881 122.820 0.201 0.000 2.141 497 A HA 0.549 4.875 4.320 0.010 0.000 0.201 497 A C 0.206 178.013 177.584 0.371 0.000 1.344 497 A CA -0.330 51.869 52.037 0.269 0.000 0.971 497 A CB 0.006 19.194 19.000 0.312 0.000 1.035 497 A HN 0.233 nan 8.150 nan 0.000 0.480 498 F N 1.229 121.250 119.950 0.117 0.000 2.506 498 F HA 0.387 4.917 4.527 0.005 0.000 0.351 498 F C -2.191 173.685 175.800 0.126 0.000 1.136 498 F CA -2.368 55.698 58.000 0.109 0.000 1.298 498 F CB 0.027 39.130 39.000 0.171 0.000 1.145 498 F HN -0.027 nan 8.300 nan 0.000 0.593 499 P HA 0.105 nan 4.420 nan 0.000 0.271 499 P C -2.141 175.336 177.300 0.294 0.000 1.220 499 P CA -0.917 62.319 63.100 0.226 0.000 0.768 499 P CB 0.405 32.226 31.700 0.202 0.000 0.848 500 P HA -0.212 nan 4.420 nan 0.000 0.216 500 P C 1.459 178.868 177.300 0.182 0.000 1.154 500 P CA 0.954 64.164 63.100 0.183 0.000 0.865 500 P CB -0.158 31.615 31.700 0.122 0.000 0.789 501 L N -1.572 119.753 121.223 0.169 0.000 2.042 501 L HA -0.203 4.143 4.340 0.010 0.000 0.210 501 L C 2.358 179.328 176.870 0.167 0.000 1.076 501 L CA 1.796 56.716 54.840 0.132 0.000 0.749 501 L CB -1.563 40.569 42.059 0.123 0.000 0.893 501 L HN -0.046 nan 8.230 nan 0.000 0.432 502 Y N 0.325 120.736 120.300 0.185 0.000 2.128 502 Y HA -0.304 4.250 4.550 0.007 0.000 0.284 502 Y C 2.479 178.585 175.900 0.344 0.000 1.154 502 Y CA 2.250 60.558 58.100 0.346 0.000 1.149 502 Y CB -0.114 38.601 38.460 0.425 0.000 0.976 502 Y HN 0.185 nan 8.280 nan 0.000 0.505 503 K N 0.069 120.769 120.400 0.500 0.000 2.044 503 K HA -0.283 4.043 4.320 0.010 0.000 0.210 503 K C 2.152 178.816 176.600 0.107 0.000 1.049 503 K CA 1.988 58.466 56.287 0.319 0.000 0.927 503 K CB -0.299 32.367 32.500 0.277 0.000 0.713 503 K HN 0.471 nan 8.250 nan 0.000 0.443 504 E N 1.014 121.246 120.200 0.052 0.000 2.077 504 E HA -0.179 4.177 4.350 0.010 0.000 0.193 504 E C 1.940 178.449 176.600 -0.153 0.000 0.989 504 E CA 0.936 57.319 56.400 -0.029 0.000 0.800 504 E CB 0.038 29.729 29.700 -0.014 0.000 0.746 504 E HN 0.223 nan 8.360 nan 0.000 0.452 505 L N -0.786 120.232 121.223 -0.342 0.000 2.156 505 L HA -0.051 4.295 4.340 0.010 0.000 0.208 505 L C 1.401 177.798 176.870 -0.788 0.000 1.095 505 L CA 0.829 55.240 54.840 -0.714 0.000 0.770 505 L CB 0.011 41.320 42.059 -1.250 0.000 0.914 505 L HN 0.187 nan 8.230 nan 0.000 0.439 506 F N -2.388 117.484 119.950 -0.130 0.000 2.746 506 F HA 0.227 4.760 4.527 0.010 0.000 0.320 506 F C 1.099 176.832 175.800 -0.111 0.000 1.097 506 F CA -0.400 57.482 58.000 -0.197 0.000 1.195 506 F CB 0.487 39.206 39.000 -0.469 0.000 1.056 506 F HN -0.196 nan 8.300 nan 0.000 0.562 507 S N 0.000 115.745 115.700 0.076 0.000 2.498 507 S HA 0.000 4.476 4.470 0.010 0.000 0.327 507 S CA 0.000 58.246 58.200 0.077 0.000 1.107 507 S CB 0.000 63.260 63.200 0.099 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517