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 2xvs_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXRQREQQLL EFLDRLTSLL ESKGKVKTKK LQSMLGSLRP DATA SEQUENCE AHLGPCSDGH YQSASGQKVT LELKPLSTLQ PGVNSGAVIL GKVVFSLTTE DATA SEQUENCE EKVPFTFGLV DSDGPCYAVM VYNIVQSWGV LIGDSVAIPE PNLRLHRIQH DATA SEQUENCE KGKDYSFSSV RVETPLLLVV NGKPQG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 -1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 -1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 262 Q N 0.896 120.713 119.800 0.029 0.000 2.079 262 Q HA -0.127 4.353 4.340 0.232 0.000 0.200 262 Q C 1.848 177.865 176.000 0.028 0.000 0.974 262 Q CA 2.241 58.059 55.803 0.026 0.000 0.840 262 Q CB -0.403 28.345 28.738 0.018 0.000 0.898 262 Q HN 0.537 nan 8.270 nan 0.000 0.430 263 R N 0.593 121.110 120.500 0.028 0.000 2.073 263 R HA -0.184 4.295 4.340 0.232 0.000 0.234 263 R C 2.523 178.847 176.300 0.040 0.000 1.134 263 R CA 1.989 58.103 56.100 0.023 0.000 0.952 263 R CB -0.192 30.119 30.300 0.018 0.000 0.850 263 R HN 0.828 nan 8.270 nan 0.000 0.433 264 E N -0.054 120.187 120.200 0.069 0.000 2.106 264 E HA -0.289 4.200 4.350 0.232 0.000 0.192 264 E C 1.964 178.628 176.600 0.106 0.000 0.984 264 E CA 1.137 57.606 56.400 0.115 0.000 0.806 264 E CB -0.348 29.478 29.700 0.209 0.000 0.750 264 E HN 0.485 nan 8.360 nan 0.000 0.458 265 Q N 0.911 120.757 119.800 0.076 0.000 2.050 265 Q HA -0.267 4.213 4.340 0.232 0.000 0.202 265 Q C 2.369 178.405 176.000 0.061 0.000 0.980 265 Q CA 2.372 58.214 55.803 0.065 0.000 0.840 265 Q CB -0.009 28.755 28.738 0.044 0.000 0.898 265 Q HN 0.481 nan 8.270 nan 0.000 0.424 266 Q N 0.018 119.846 119.800 0.046 0.000 2.167 266 Q HA -0.130 4.349 4.340 0.232 0.000 0.202 266 Q C 1.929 177.963 176.000 0.056 0.000 0.970 266 Q CA 1.167 56.994 55.803 0.041 0.000 0.855 266 Q CB -0.632 28.117 28.738 0.018 0.000 0.911 266 Q HN 0.331 nan 8.270 nan 0.000 0.438 267 L N 0.279 121.530 121.223 0.047 0.000 2.046 267 L HA -0.062 4.417 4.340 0.232 0.000 0.208 267 L C 2.056 178.983 176.870 0.095 0.000 1.077 267 L CA 1.641 56.515 54.840 0.056 0.000 0.747 267 L CB -0.495 41.581 42.059 0.028 0.000 0.896 267 L HN 0.429 nan 8.230 nan 0.000 0.432 268 L N -0.243 121.036 121.223 0.092 0.000 2.093 268 L HA -0.214 4.266 4.340 0.232 0.000 0.208 268 L C 2.508 179.417 176.870 0.065 0.000 1.085 268 L CA 1.103 55.998 54.840 0.092 0.000 0.755 268 L CB -0.442 41.728 42.059 0.186 0.000 0.904 268 L HN 0.293 nan 8.230 nan 0.000 0.435 269 E N -0.132 120.112 120.200 0.074 0.000 2.058 269 E HA -0.282 4.207 4.350 0.232 0.000 0.194 269 E C 2.010 178.626 176.600 0.028 0.000 0.997 269 E CA 1.682 58.112 56.400 0.050 0.000 0.801 269 E CB -0.247 29.483 29.700 0.050 0.000 0.746 269 E HN 0.394 nan 8.360 nan 0.000 0.450 270 F N 1.442 121.330 119.950 -0.104 0.000 2.102 270 F HA -0.182 4.500 4.527 0.258 0.000 0.298 270 F C 1.886 177.548 175.800 -0.231 0.000 1.105 270 F CA 1.340 59.252 58.000 -0.145 0.000 1.239 270 F CB -0.152 38.771 39.000 -0.127 0.000 0.991 270 F HN -0.088 nan 8.300 nan 0.000 0.474 271 L N -0.045 120.973 121.223 -0.342 0.000 2.056 271 L HA -0.206 4.273 4.340 0.232 0.000 0.207 271 L C 2.214 178.780 176.870 -0.507 0.000 1.078 271 L CA 1.342 55.763 54.840 -0.699 0.000 0.749 271 L CB -0.932 40.511 42.059 -1.026 0.000 0.901 271 L HN 0.096 nan 8.230 nan 0.000 0.433 272 D N 0.246 120.531 120.400 -0.193 0.000 2.116 272 D HA -0.189 4.590 4.640 0.232 0.000 0.193 272 D C 2.345 178.542 176.300 -0.172 0.000 0.998 272 D CA 1.358 55.346 54.000 -0.021 0.000 0.836 272 D CB -0.124 40.698 40.800 0.037 0.000 0.951 272 D HN 0.260 nan 8.370 nan 0.000 0.449 273 R N -0.239 120.110 120.500 -0.251 0.000 2.075 273 R HA -0.056 4.424 4.340 0.232 0.000 0.232 273 R C 2.319 178.352 176.300 -0.446 0.000 1.126 273 R CA 0.419 56.341 56.100 -0.296 0.000 0.963 273 R CB -0.431 29.713 30.300 -0.259 0.000 0.858 273 R HN 0.136 nan 8.270 nan 0.000 0.435 274 L N 1.153 122.005 121.223 -0.617 0.000 2.017 274 L HA -0.180 4.299 4.340 0.232 0.000 0.208 274 L C 2.370 178.920 176.870 -0.535 0.000 1.073 274 L CA 2.428 56.853 54.840 -0.691 0.000 0.745 274 L CB -0.922 40.544 42.059 -0.988 0.000 0.894 274 L HN 0.301 nan 8.230 nan 0.000 0.432 275 T N -4.060 110.216 114.554 -0.463 0.000 2.788 275 T HA -0.186 4.303 4.350 0.232 0.000 0.268 275 T C 2.085 176.660 174.700 -0.209 0.000 1.044 275 T CA 1.508 63.439 62.100 -0.281 0.000 1.139 275 T CB -0.893 67.913 68.868 -0.103 0.000 0.867 275 T HN 0.395 nan 8.240 nan 0.000 0.454 276 S N 0.972 116.535 115.700 -0.229 0.000 2.355 276 S HA 0.063 4.672 4.470 0.232 0.000 0.222 276 S C 2.052 176.496 174.600 -0.260 0.000 1.031 276 S CA 0.856 58.938 58.200 -0.198 0.000 0.993 276 S CB -0.648 62.446 63.200 -0.178 0.000 0.859 276 S HN 0.561 nan 8.310 nan 0.000 0.453 277 L N 1.036 121.996 121.223 -0.439 0.000 2.083 277 L HA -0.094 4.385 4.340 0.232 0.000 0.209 277 L C 2.469 179.076 176.870 -0.439 0.000 1.083 277 L CA 1.080 55.512 54.840 -0.680 0.000 0.752 277 L CB -0.531 40.643 42.059 -1.475 0.000 0.899 277 L HN 0.351 nan 8.230 nan 0.000 0.433 278 L N -0.658 120.408 121.223 -0.262 0.000 2.046 278 L HA -0.206 4.273 4.340 0.232 0.000 0.208 278 L C 2.772 179.646 176.870 0.006 0.000 1.077 278 L CA 1.179 56.040 54.840 0.035 0.000 0.747 278 L CB -0.575 41.485 42.059 0.001 0.000 0.896 278 L HN 0.308 nan 8.230 nan 0.000 0.432 279 E N 0.315 120.481 120.200 -0.057 0.000 2.150 279 E HA -0.190 4.299 4.350 0.232 0.000 0.193 279 E C 2.037 178.625 176.600 -0.021 0.000 0.985 279 E CA 1.578 57.958 56.400 -0.034 0.000 0.814 279 E CB 0.125 29.798 29.700 -0.046 0.000 0.752 279 E HN 0.504 nan 8.360 nan 0.000 0.466 280 S N -0.099 115.576 115.700 -0.041 0.000 2.575 280 S HA 0.113 4.722 4.470 0.232 0.000 0.215 280 S C 0.450 175.065 174.600 0.025 0.000 0.966 280 S CA -0.123 58.064 58.200 -0.022 0.000 0.911 280 S CB -0.141 63.026 63.200 -0.055 0.000 0.780 280 S HN 0.193 nan 8.310 nan 0.000 0.514 281 K N 1.181 121.627 120.400 0.076 0.000 3.156 281 K HA -0.168 4.292 4.320 0.232 0.000 0.266 281 K C 0.807 177.525 176.600 0.198 0.000 0.966 281 K CA 0.298 56.687 56.287 0.170 0.000 0.719 281 K CB -2.305 30.268 32.500 0.121 0.000 1.333 281 K HN 0.943 nan 8.250 nan 0.000 0.468 282 G N 0.480 109.389 108.800 0.182 0.000 2.179 282 G HA2 -0.403 3.697 3.960 0.232 0.000 0.257 282 G HA3 -0.403 3.697 3.960 0.232 0.000 0.257 282 G C 0.229 175.160 174.900 0.053 0.000 1.010 282 G CA 0.589 45.777 45.100 0.147 0.000 0.736 282 G HN 0.464 nan 8.290 nan 0.000 0.513 283 K N -2.639 117.771 120.400 0.017 0.000 3.020 283 K HA -0.205 4.254 4.320 0.232 0.000 0.266 283 K C 0.677 177.293 176.600 0.027 0.000 1.067 283 K CA 0.934 57.226 56.287 0.008 0.000 0.780 283 K CB -1.695 30.797 32.500 -0.013 0.000 1.220 283 K HN 0.591 nan 8.250 nan 0.000 0.483 284 V N 1.353 121.296 119.914 0.049 0.000 2.555 284 V HA 0.216 4.475 4.120 0.232 0.000 0.286 284 V C 1.111 177.226 176.094 0.035 0.000 1.044 284 V CA 0.470 62.798 62.300 0.046 0.000 1.026 284 V CB 0.997 32.857 31.823 0.062 0.000 0.981 284 V HN 0.360 nan 8.190 nan 0.000 0.480 285 K N 2.696 123.111 120.400 0.026 0.000 2.414 285 K HA 0.161 4.620 4.320 0.232 0.000 0.272 285 K C 1.336 177.950 176.600 0.023 0.000 0.993 285 K CA 0.507 56.806 56.287 0.020 0.000 0.964 285 K CB -0.358 32.151 32.500 0.015 0.000 0.925 285 K HN 0.869 nan 8.250 nan 0.000 0.487 286 T N 1.911 116.478 114.554 0.021 0.000 2.685 286 T HA -0.172 4.317 4.350 0.232 0.000 0.268 286 T C 1.780 176.493 174.700 0.021 0.000 1.034 286 T CA 1.716 63.829 62.100 0.022 0.000 1.149 286 T CB -0.029 68.850 68.868 0.019 0.000 0.860 286 T HN 0.658 nan 8.240 nan 0.000 0.449 287 K N 0.833 121.243 120.400 0.018 0.000 2.057 287 K HA -0.066 4.393 4.320 0.232 0.000 0.207 287 K C 2.379 178.990 176.600 0.018 0.000 1.049 287 K CA 1.122 57.418 56.287 0.016 0.000 0.931 287 K CB -0.246 32.262 32.500 0.013 0.000 0.714 287 K HN 0.174 nan 8.250 nan 0.000 0.440 288 K N 1.645 122.057 120.400 0.020 0.000 2.057 288 K HA -0.023 4.436 4.320 0.232 0.000 0.206 288 K C 2.099 178.715 176.600 0.026 0.000 1.050 288 K CA 0.898 57.198 56.287 0.021 0.000 0.935 288 K CB -0.365 32.148 32.500 0.022 0.000 0.715 288 K HN 0.023 nan 8.250 nan 0.000 0.439 289 L N 0.469 121.710 121.223 0.031 0.000 1.989 289 L HA -0.240 4.240 4.340 0.232 0.000 0.211 289 L C 2.644 179.534 176.870 0.033 0.000 1.071 289 L CA 1.417 56.279 54.840 0.037 0.000 0.749 289 L CB -0.494 41.590 42.059 0.041 0.000 0.890 289 L HN 0.309 nan 8.230 nan 0.000 0.431 290 Q N -0.360 119.457 119.800 0.028 0.000 2.124 290 Q HA -0.177 4.303 4.340 0.232 0.000 0.202 290 Q C 2.489 178.503 176.000 0.023 0.000 0.977 290 Q CA 1.963 57.781 55.803 0.025 0.000 0.850 290 Q CB -0.190 28.561 28.738 0.021 0.000 0.901 290 Q HN 0.663 nan 8.270 nan 0.000 0.429 291 S N -0.422 115.291 115.700 0.022 0.000 2.387 291 S HA -0.085 4.525 4.470 0.232 0.000 0.226 291 S C 2.089 176.704 174.600 0.026 0.000 1.026 291 S CA 0.662 58.874 58.200 0.021 0.000 0.972 291 S CB -0.271 62.939 63.200 0.018 0.000 0.814 291 S HN 0.210 nan 8.310 nan 0.000 0.477 292 M N 1.201 120.818 119.600 0.028 0.000 2.082 292 M HA -0.071 4.548 4.480 0.232 0.000 0.258 292 M C 2.313 178.638 176.300 0.041 0.000 1.071 292 M CA 1.789 57.109 55.300 0.033 0.000 1.103 292 M CB -0.756 31.864 32.600 0.033 0.000 1.307 292 M HN 0.330 nan 8.290 nan 0.000 0.409 293 L N -0.698 120.548 121.223 0.038 0.000 2.079 293 L HA -0.174 4.306 4.340 0.232 0.000 0.210 293 L C 2.574 179.463 176.870 0.032 0.000 1.081 293 L CA 1.397 56.260 54.840 0.038 0.000 0.752 293 L CB -1.269 40.811 42.059 0.035 0.000 0.896 293 L HN 0.465 nan 8.230 nan 0.000 0.433 294 G N -0.735 108.081 108.800 0.027 0.000 2.471 294 G HA2 -0.243 3.856 3.960 0.232 0.000 0.219 294 G HA3 -0.243 3.856 3.960 0.232 0.000 0.219 294 G C 1.685 176.597 174.900 0.020 0.000 1.125 294 G CA 0.924 46.035 45.100 0.019 0.000 0.775 294 G HN 0.515 nan 8.290 nan 0.000 0.548 295 S N -0.388 115.334 115.700 0.037 0.000 2.558 295 S HA 0.292 4.901 4.470 0.232 0.000 0.217 295 S C 0.946 175.597 174.600 0.086 0.000 0.975 295 S CA -0.531 57.702 58.200 0.056 0.000 0.912 295 S CB -0.190 63.052 63.200 0.071 0.000 0.776 295 S HN 0.160 nan 8.310 nan 0.000 0.526 296 L N 3.092 124.357 121.223 0.071 0.000 2.499 296 L HA 0.250 4.729 4.340 0.232 0.000 0.273 296 L C 0.412 177.227 176.870 -0.092 0.000 1.195 296 L CA 0.033 54.916 54.840 0.072 0.000 0.882 296 L CB 0.257 42.354 42.059 0.062 0.000 1.133 296 L HN 0.232 nan 8.230 nan 0.000 0.483 297 R N 4.246 124.543 120.500 -0.338 0.000 2.686 297 R HA 0.328 4.807 4.340 0.232 0.000 0.286 297 R C -1.861 174.273 176.300 -0.276 0.000 0.969 297 R CA -2.126 53.730 56.100 -0.406 0.000 0.898 297 R CB 1.104 30.997 30.300 -0.678 0.000 1.183 297 R HN 0.244 nan 8.270 nan 0.000 0.456 298 P HA -0.232 nan 4.420 nan 0.000 0.218 298 P C 1.058 178.318 177.300 -0.067 0.000 1.154 298 P CA 1.847 64.900 63.100 -0.078 0.000 0.872 298 P CB 0.119 31.784 31.700 -0.058 0.000 0.790 299 A N -0.817 121.939 122.820 -0.107 0.000 2.076 299 A HA -0.238 4.221 4.320 0.232 0.000 0.220 299 A C 1.877 179.497 177.584 0.059 0.000 1.160 299 A CA 1.445 53.457 52.037 -0.042 0.000 0.653 299 A CB -1.836 17.133 19.000 -0.052 0.000 0.801 299 A HN 0.388 nan 8.150 nan 0.000 0.455 300 H N -0.892 118.179 119.070 0.003 0.000 2.559 300 H HA 0.134 4.828 4.556 0.231 0.000 0.273 300 H C 1.463 176.796 175.328 0.007 0.000 1.000 300 H CA 0.214 56.266 56.048 0.006 0.000 1.195 300 H CB -0.077 29.688 29.762 0.005 0.000 1.368 300 H HN 0.410 nan 8.280 nan 0.000 0.592 301 L N -0.074 121.213 121.223 0.106 0.000 2.362 301 L HA -0.051 4.429 4.340 0.232 0.000 0.219 301 L C 1.891 178.793 176.870 0.052 0.000 1.134 301 L CA 0.460 55.332 54.840 0.054 0.000 0.807 301 L CB -0.498 41.570 42.059 0.015 0.000 0.927 301 L HN 0.495 nan 8.230 nan 0.000 0.447 302 G N 1.051 109.892 108.800 0.068 0.000 2.622 302 G HA2 -0.343 3.756 3.960 0.232 0.000 0.307 302 G HA3 -0.343 3.756 3.960 0.232 0.000 0.307 302 G C -1.341 173.591 174.900 0.053 0.000 1.226 302 G CA 0.318 45.455 45.100 0.062 0.000 0.997 302 G HN 0.276 nan 8.290 nan 0.000 0.551 303 P HA 0.141 nan 4.420 nan 0.000 0.240 303 P C 1.832 179.190 177.300 0.096 0.000 1.190 303 P CA 1.332 64.479 63.100 0.077 0.000 0.781 303 P CB -0.252 31.502 31.700 0.089 0.000 0.931 304 C N 0.113 119.449 119.300 0.061 0.000 2.413 304 C HA -0.090 4.509 4.460 0.232 0.000 0.277 304 C C 3.411 178.381 174.990 -0.033 0.000 1.265 304 C CA 1.829 60.825 59.018 -0.037 0.000 1.752 304 C CB -1.918 25.748 27.740 -0.123 0.000 1.998 304 C HN 0.350 nan 8.230 nan 0.000 0.489 305 S N 0.879 116.578 115.700 -0.003 0.000 2.382 305 S HA -0.108 4.501 4.470 0.232 0.000 0.228 305 S C 1.735 176.347 174.600 0.020 0.000 1.027 305 S CA 2.292 60.492 58.200 0.001 0.000 0.991 305 S CB -1.089 62.114 63.200 0.006 0.000 0.823 305 S HN 0.688 nan 8.310 nan 0.000 0.469 306 D N -0.259 120.167 120.400 0.043 0.000 2.220 306 D HA 0.140 4.919 4.640 0.232 0.000 0.198 306 D C 2.258 178.587 176.300 0.047 0.000 1.001 306 D CA 2.412 56.441 54.000 0.049 0.000 0.875 306 D CB -1.258 39.581 40.800 0.065 0.000 0.921 306 D HN 1.615 nan 8.370 nan 0.000 0.454 307 G N -3.233 105.603 108.800 0.060 0.000 2.225 307 G HA2 0.027 4.127 3.960 0.232 0.000 0.254 307 G HA3 0.027 4.127 3.960 0.232 0.000 0.254 307 G C 0.730 175.673 174.900 0.071 0.000 0.988 307 G CA 1.455 46.588 45.100 0.056 0.000 0.625 307 G HN 1.929 nan 8.290 nan 0.000 0.527 308 H N -1.429 117.689 119.070 0.080 0.000 2.502 308 H HA 0.671 5.366 4.556 0.232 0.000 0.268 308 H C 0.144 175.524 175.328 0.088 0.000 1.177 308 H CA 0.136 56.223 56.048 0.065 0.000 0.961 308 H CB -0.216 29.567 29.762 0.036 0.000 1.737 308 H HN 0.853 nan 8.280 nan 0.000 0.569 309 Y N 1.599 121.902 120.300 0.004 0.000 2.436 309 Y HA 0.432 5.122 4.550 0.233 0.000 0.336 309 Y C 0.388 176.289 175.900 0.002 0.000 1.049 309 Y CA -0.180 57.923 58.100 0.004 0.000 1.294 309 Y CB 0.417 38.880 38.460 0.006 0.000 1.179 309 Y HN 0.656 nan 8.280 nan 0.000 0.520 310 Q N 4.707 124.169 119.800 -0.563 0.000 2.323 310 Q HA 0.560 5.040 4.340 0.232 0.000 0.257 310 Q C 0.451 176.012 176.000 -0.733 0.000 1.022 310 Q CA -0.087 55.435 55.803 -0.467 0.000 0.919 310 Q CB -0.328 28.243 28.738 -0.279 0.000 1.220 310 Q HN 1.178 nan 8.270 nan 0.000 0.427 311 S N 0.827 116.277 115.700 -0.417 0.000 2.569 311 S HA 0.485 5.094 4.470 0.232 0.000 0.274 311 S C 1.555 176.060 174.600 -0.159 0.000 1.353 311 S CA 0.067 58.142 58.200 -0.208 0.000 1.023 311 S CB 0.160 63.357 63.200 -0.005 0.000 0.876 311 S HN 1.820 nan 8.310 nan 0.000 0.540 312 A N 1.183 123.966 122.820 -0.061 0.000 2.066 312 A HA 0.356 4.815 4.320 0.232 0.000 0.218 312 A C 2.391 179.956 177.584 -0.031 0.000 1.157 312 A CA 1.947 53.960 52.037 -0.041 0.000 0.670 312 A CB -1.025 17.979 19.000 0.005 0.000 0.804 312 A HN 1.393 nan 8.150 nan 0.000 0.453 313 S N -2.023 113.664 115.700 -0.021 0.000 2.558 313 S HA 0.413 5.023 4.470 0.232 0.000 0.217 313 S C 1.504 176.088 174.600 -0.027 0.000 0.975 313 S CA 1.125 59.315 58.200 -0.017 0.000 0.912 313 S CB -0.115 63.082 63.200 -0.004 0.000 0.776 313 S HN 1.622 nan 8.310 nan 0.000 0.526 314 G N -1.783 106.991 108.800 -0.043 0.000 3.033 314 G HA2 0.271 4.371 3.960 0.232 0.000 0.196 314 G HA3 0.271 4.371 3.960 0.232 0.000 0.196 314 G C 0.436 175.304 174.900 -0.053 0.000 1.078 314 G CA 0.664 45.735 45.100 -0.048 0.000 0.805 314 G HN 1.277 nan 8.290 nan 0.000 0.472 315 Q N 0.543 120.320 119.800 -0.037 0.000 2.368 315 Q HA 0.757 5.236 4.340 0.232 0.000 0.237 315 Q C 0.236 176.215 176.000 -0.036 0.000 0.987 315 Q CA 0.964 56.752 55.803 -0.026 0.000 0.896 315 Q CB -0.165 28.570 28.738 -0.005 0.000 1.241 315 Q HN 1.956 nan 8.270 nan 0.000 0.485 316 K N 0.115 120.503 120.400 -0.020 0.000 2.285 316 K HA 0.707 5.166 4.320 0.232 0.000 0.286 316 K C -0.225 176.398 176.600 0.039 0.000 1.072 316 K CA 0.278 56.562 56.287 -0.006 0.000 0.913 316 K CB 0.014 32.512 32.500 -0.003 0.000 1.067 316 K HN 1.932 nan 8.250 nan 0.000 0.479 317 V N 0.513 120.485 119.914 0.098 0.000 3.001 317 V HA 0.855 5.115 4.120 0.232 0.000 0.314 317 V C 0.272 176.458 176.094 0.153 0.000 1.099 317 V CA -0.661 61.715 62.300 0.126 0.000 0.989 317 V CB 2.311 34.226 31.823 0.154 0.000 1.040 317 V HN 0.742 nan 8.190 nan 0.000 0.434 318 T N 3.817 118.423 114.554 0.087 0.000 2.799 318 T HA 0.730 5.220 4.350 0.232 0.000 0.286 318 T C -0.621 174.087 174.700 0.013 0.000 0.973 318 T CA -0.144 61.987 62.100 0.053 0.000 1.035 318 T CB 0.120 69.006 68.868 0.031 0.000 0.932 318 T HN 0.603 nan 8.240 nan 0.000 0.469 319 L N 4.136 125.337 121.223 -0.037 0.000 2.325 319 L HA 0.582 5.061 4.340 0.232 0.000 0.278 319 L C 0.267 177.097 176.870 -0.067 0.000 1.023 319 L CA -0.861 53.922 54.840 -0.094 0.000 0.811 319 L CB 1.791 43.711 42.059 -0.231 0.000 1.249 319 L HN 0.657 nan 8.230 nan 0.000 0.431 320 E N 2.880 123.044 120.200 -0.060 0.000 2.145 320 E HA 0.255 4.744 4.350 0.232 0.000 0.270 320 E C -1.183 175.387 176.600 -0.050 0.000 0.906 320 E CA -1.019 55.354 56.400 -0.044 0.000 0.761 320 E CB 1.917 31.599 29.700 -0.031 0.000 1.116 320 E HN 0.377 nan 8.360 nan 0.000 0.408 321 L N 3.966 125.163 121.223 -0.044 0.000 2.462 321 L HA 0.162 4.641 4.340 0.232 0.000 0.272 321 L C -1.102 175.746 176.870 -0.037 0.000 1.166 321 L CA 0.527 55.343 54.840 -0.041 0.000 0.880 321 L CB 0.310 42.350 42.059 -0.031 0.000 1.142 321 L HN 0.298 nan 8.230 nan 0.000 0.473 322 K N 4.113 124.487 120.400 -0.044 0.000 2.435 322 K HA 0.659 5.118 4.320 0.232 0.000 0.251 322 K C -2.603 173.963 176.600 -0.057 0.000 0.954 322 K CA -1.592 54.668 56.287 -0.044 0.000 0.820 322 K CB 1.465 33.937 32.500 -0.047 0.000 1.292 322 K HN 0.519 nan 8.250 nan 0.000 0.436 323 P HA 0.210 nan 4.420 nan 0.000 0.269 323 P C 0.708 177.920 177.300 -0.146 0.000 1.209 323 P CA -0.227 62.827 63.100 -0.077 0.000 0.776 323 P CB 0.389 32.061 31.700 -0.046 0.000 0.876 324 L N 1.665 122.742 121.223 -0.243 0.000 2.043 324 L HA -0.269 4.211 4.340 0.232 0.000 0.212 324 L C 2.319 178.839 176.870 -0.582 0.000 1.075 324 L CA 2.397 56.912 54.840 -0.542 0.000 0.752 324 L CB -0.932 40.613 42.059 -0.857 0.000 0.891 324 L HN 0.476 nan 8.230 nan 0.000 0.432 325 S N -1.669 113.866 115.700 -0.275 0.000 2.469 325 S HA -0.150 4.459 4.470 0.232 0.000 0.238 325 S C 1.758 176.358 174.600 -0.001 0.000 0.998 325 S CA 1.260 59.458 58.200 -0.005 0.000 0.957 325 S CB -0.760 62.490 63.200 0.083 0.000 0.764 325 S HN 0.602 nan 8.310 nan 0.000 0.514 326 T N -0.522 113.999 114.554 -0.054 0.000 3.086 326 T HA 0.397 4.886 4.350 0.232 0.000 0.250 326 T C 0.471 175.150 174.700 -0.035 0.000 1.074 326 T CA -0.524 61.560 62.100 -0.028 0.000 0.988 326 T CB -0.542 68.308 68.868 -0.029 0.000 0.988 326 T HN 0.332 nan 8.240 nan 0.000 0.530 327 L N 2.623 123.808 121.223 -0.063 0.000 2.456 327 L HA 0.297 4.776 4.340 0.232 0.000 0.272 327 L C 0.646 177.515 176.870 -0.001 0.000 1.189 327 L CA -0.502 54.312 54.840 -0.044 0.000 0.846 327 L CB 0.635 42.652 42.059 -0.070 0.000 1.111 327 L HN 0.481 nan 8.230 nan 0.000 0.475 328 Q N 4.301 124.099 119.800 -0.002 0.000 2.215 328 Q HA 0.516 4.995 4.340 0.232 0.000 0.256 328 Q C -2.618 173.382 176.000 0.000 0.000 0.972 328 Q CA -2.194 53.611 55.803 0.003 0.000 0.889 328 Q CB 1.592 30.329 28.738 -0.002 0.000 1.281 328 Q HN 0.264 nan 8.270 nan 0.000 0.456 329 P HA 0.159 nan 4.420 nan 0.000 0.266 329 P C 0.094 177.383 177.300 -0.019 0.000 1.195 329 P CA 1.454 64.543 63.100 -0.019 0.000 0.768 329 P CB 0.540 32.223 31.700 -0.028 0.000 0.838 330 G N 0.911 109.697 108.800 -0.024 0.000 2.587 330 G HA2 -0.155 3.944 3.960 0.232 0.000 0.212 330 G HA3 -0.155 3.944 3.960 0.232 0.000 0.212 330 G C -0.909 173.986 174.900 -0.008 0.000 1.327 330 G CA -0.650 44.438 45.100 -0.019 0.000 0.898 330 G HN 0.475 nan 8.290 nan 0.000 0.551 331 V N 2.045 121.956 119.914 -0.004 0.000 2.455 331 V HA 0.273 4.532 4.120 0.232 0.000 0.273 331 V C 0.613 176.709 176.094 0.002 0.000 1.045 331 V CA -0.365 61.937 62.300 0.003 0.000 0.976 331 V CB 1.278 33.106 31.823 0.009 0.000 0.993 331 V HN 0.555 nan 8.190 nan 0.000 0.475 332 N N 3.713 122.413 118.700 -0.000 0.000 3.034 332 N HA 0.125 5.004 4.740 0.232 0.000 0.265 332 N C -0.002 175.505 175.510 -0.005 0.000 1.166 332 N CA -0.162 52.884 53.050 -0.007 0.000 1.081 332 N CB 0.691 39.168 38.487 -0.017 0.000 1.378 332 N HN 0.565 nan 8.380 nan 0.000 0.520 333 S N -0.111 115.591 115.700 0.004 0.000 2.537 333 S HA 0.196 4.805 4.470 0.232 0.000 0.286 333 S C 1.477 176.079 174.600 0.003 0.000 1.299 333 S CA 0.323 58.531 58.200 0.013 0.000 1.067 333 S CB 0.868 64.079 63.200 0.018 0.000 0.864 333 S HN 0.782 nan 8.310 nan 0.000 0.494 334 G N 1.512 110.314 108.800 0.004 0.000 2.179 334 G HA2 -0.131 3.968 3.960 0.232 0.000 0.260 334 G HA3 -0.131 3.968 3.960 0.232 0.000 0.260 334 G C 0.103 174.978 174.900 -0.042 0.000 0.977 334 G CA 0.057 45.150 45.100 -0.011 0.000 0.641 334 G HN 1.160 nan 8.290 nan 0.000 0.533 335 A N -1.218 121.570 122.820 -0.053 0.000 2.299 335 A HA 0.984 5.443 4.320 0.232 0.000 0.332 335 A C -0.169 177.355 177.584 -0.100 0.000 1.131 335 A CA -0.007 51.990 52.037 -0.066 0.000 0.844 335 A CB 2.399 21.370 19.000 -0.049 0.000 1.251 335 A HN 1.699 nan 8.150 nan 0.000 0.486 336 V N 1.156 121.013 119.914 -0.096 0.000 3.049 336 V HA 0.727 4.987 4.120 0.232 0.000 0.309 336 V C -1.517 174.538 176.094 -0.065 0.000 1.148 336 V CA -0.571 61.670 62.300 -0.099 0.000 0.990 336 V CB 1.960 33.702 31.823 -0.135 0.000 1.039 336 V HN 1.217 nan 8.190 nan 0.000 0.430 337 I N 3.824 124.366 120.570 -0.047 0.000 2.797 337 I HA 0.878 5.187 4.170 0.232 0.000 0.307 337 I C -1.260 174.855 176.117 -0.005 0.000 1.033 337 I CA -0.983 60.294 61.300 -0.038 0.000 1.071 337 I CB 1.837 39.801 38.000 -0.060 0.000 1.255 337 I HN 0.585 nan 8.210 nan 0.000 0.445 338 L N 3.835 125.061 121.223 0.006 0.000 2.482 338 L HA 0.978 5.458 4.340 0.232 0.000 0.269 338 L C -0.435 176.463 176.870 0.047 0.000 0.967 338 L CA 0.248 55.112 54.840 0.039 0.000 0.851 338 L CB 1.276 43.362 42.059 0.045 0.000 1.242 338 L HN 1.032 nan 8.230 nan 0.000 0.404 339 G N 2.844 111.686 108.800 0.070 0.000 2.733 339 G HA2 0.582 4.681 3.960 0.232 0.000 0.288 339 G HA3 0.582 4.681 3.960 0.232 0.000 0.288 339 G C -1.545 173.401 174.900 0.077 0.000 1.373 339 G CA -0.759 44.385 45.100 0.074 0.000 0.895 339 G HN 0.291 nan 8.290 nan 0.000 0.479 340 K N 0.395 120.836 120.400 0.067 0.000 2.182 340 K HA 0.488 4.947 4.320 0.232 0.000 0.262 340 K C -0.226 176.400 176.600 0.043 0.000 0.957 340 K CA -0.680 55.634 56.287 0.044 0.000 0.842 340 K CB 2.070 34.595 32.500 0.041 0.000 1.099 340 K HN 0.232 nan 8.250 nan 0.000 0.438 341 V N 3.623 123.542 119.914 0.007 0.000 2.508 341 V HA 0.016 4.275 4.120 0.232 0.000 0.281 341 V C 1.356 177.440 176.094 -0.017 0.000 1.041 341 V CA -0.092 62.202 62.300 -0.010 0.000 1.016 341 V CB 0.814 32.575 31.823 -0.103 0.000 0.984 341 V HN 0.644 nan 8.190 nan 0.000 0.478 342 V N 2.384 122.271 119.914 -0.046 0.000 3.645 342 V HA 0.520 4.780 4.120 0.232 0.000 0.275 342 V C 0.021 176.206 176.094 0.151 0.000 1.356 342 V CA 0.167 62.492 62.300 0.041 0.000 1.051 342 V CB -0.370 31.515 31.823 0.104 0.000 0.828 342 V HN 0.774 nan 8.190 nan 0.000 0.441 343 F N -1.067 118.925 119.950 0.069 0.000 2.769 343 F HA 0.834 5.343 4.527 -0.031 0.000 0.313 343 F C -0.997 174.845 175.800 0.069 0.000 1.146 343 F CA -0.484 57.538 58.000 0.037 0.000 0.934 343 F CB 0.642 39.642 39.000 0.000 0.000 1.283 343 F HN 0.071 nan 8.300 nan 0.000 0.443 344 S N 2.386 118.258 115.700 0.287 0.000 2.595 344 S HA 0.975 5.584 4.470 0.232 0.000 0.281 344 S C -1.248 173.406 174.600 0.090 0.000 1.117 344 S CA -0.358 57.922 58.200 0.132 0.000 0.873 344 S CB 2.166 65.342 63.200 -0.040 0.000 1.108 344 S HN 1.943 nan 8.310 nan 0.000 0.477 345 L N -1.514 119.683 121.223 -0.044 0.000 2.869 345 L HA 0.907 5.386 4.340 0.232 0.000 0.265 345 L C -1.032 175.824 176.870 -0.022 0.000 1.011 345 L CA -0.661 54.170 54.840 -0.015 0.000 0.913 345 L CB 1.264 43.359 42.059 0.060 0.000 1.490 345 L HN 0.836 nan 8.230 nan 0.000 0.410 346 T N -0.545 114.035 114.554 0.044 0.000 2.778 346 T HA 0.677 5.166 4.350 0.232 0.000 0.293 346 T C -0.403 174.281 174.700 -0.026 0.000 1.144 346 T CA 0.392 62.490 62.100 -0.004 0.000 1.010 346 T CB 1.836 70.654 68.868 -0.083 0.000 1.325 346 T HN 1.139 nan 8.240 nan 0.000 0.515 347 T N -0.292 114.072 114.554 -0.317 0.000 2.788 347 T HA 0.417 4.906 4.350 0.232 0.000 0.280 347 T C 1.166 175.797 174.700 -0.115 0.000 0.984 347 T CA -0.356 61.569 62.100 -0.292 0.000 0.972 347 T CB 0.466 69.050 68.868 -0.473 0.000 1.039 347 T HN 0.676 nan 8.240 nan 0.000 0.530 348 E N 0.239 120.394 120.200 -0.074 0.000 2.209 348 E HA -0.157 4.332 4.350 0.232 0.000 0.196 348 E C 1.784 178.361 176.600 -0.038 0.000 0.993 348 E CA 1.272 57.650 56.400 -0.037 0.000 0.819 348 E CB -0.033 29.655 29.700 -0.021 0.000 0.745 348 E HN 0.732 nan 8.360 nan 0.000 0.477 349 E N 0.247 120.409 120.200 -0.062 0.000 2.489 349 E HA -0.038 4.451 4.350 0.232 0.000 0.193 349 E C -0.018 176.561 176.600 -0.036 0.000 1.057 349 E CA -0.010 56.364 56.400 -0.044 0.000 0.866 349 E CB 0.340 30.010 29.700 -0.050 0.000 0.916 349 E HN -0.002 nan 8.360 nan 0.000 0.500 350 K N -0.599 119.771 120.400 -0.050 0.000 3.281 350 K HA -0.141 4.318 4.320 0.232 0.000 0.295 350 K C -0.832 175.760 176.600 -0.013 0.000 1.233 350 K CA 0.489 56.768 56.287 -0.014 0.000 0.866 350 K CB -2.346 30.173 32.500 0.031 0.000 1.265 350 K HN 0.050 nan 8.250 nan 0.000 0.482 351 V N 0.926 120.794 119.914 -0.075 0.000 2.733 351 V HA 0.443 4.702 4.120 0.232 0.000 0.306 351 V C -1.997 173.976 176.094 -0.201 0.000 1.084 351 V CA -1.420 60.831 62.300 -0.082 0.000 0.905 351 V CB 2.607 34.432 31.823 0.004 0.000 1.010 351 V HN -0.064 nan 8.190 nan 0.000 0.424 352 P HA 0.399 nan 4.420 nan 0.000 0.281 352 P C -1.010 176.231 177.300 -0.098 0.000 1.281 352 P CA -0.664 62.236 63.100 -0.334 0.000 0.811 352 P CB 1.191 32.462 31.700 -0.715 0.000 1.154 353 F N 0.885 120.781 119.950 -0.090 0.000 2.444 353 F HA 0.305 4.974 4.527 0.236 0.000 0.360 353 F C -0.350 175.553 175.800 0.173 0.000 1.106 353 F CA 0.528 58.594 58.000 0.110 0.000 1.170 353 F CB 0.146 39.292 39.000 0.244 0.000 1.113 353 F HN 0.079 nan 8.300 nan 0.000 0.521 354 T N 7.989 122.494 114.554 -0.082 0.000 2.807 354 T HA 0.607 5.096 4.350 0.232 0.000 0.279 354 T C -1.054 173.698 174.700 0.088 0.000 0.993 354 T CA -0.298 61.843 62.100 0.068 0.000 0.970 354 T CB 0.892 69.881 68.868 0.203 0.000 0.950 354 T HN 0.426 nan 8.240 nan 0.000 0.441 355 F N -0.616 119.330 119.950 -0.006 0.000 2.613 355 F HA 0.848 5.533 4.527 0.263 0.000 0.310 355 F C -0.015 175.516 175.800 -0.448 0.000 1.085 355 F CA -1.571 56.293 58.000 -0.226 0.000 0.945 355 F CB 0.958 39.930 39.000 -0.047 0.000 1.298 355 F HN 0.662 nan 8.300 nan 0.000 0.455 356 G N 2.372 110.571 108.800 -1.001 0.000 2.348 356 G HA2 0.618 4.717 3.960 0.232 0.000 0.312 356 G HA3 0.618 4.717 3.960 0.232 0.000 0.312 356 G C -1.503 173.258 174.900 -0.231 0.000 1.126 356 G CA -0.856 43.750 45.100 -0.824 0.000 0.865 356 G HN 0.766 nan 8.290 nan 0.000 0.474 357 L N 1.894 123.105 121.223 -0.020 0.000 2.346 357 L HA 0.623 5.102 4.340 0.232 0.000 0.276 357 L C -0.029 176.911 176.870 0.116 0.000 1.006 357 L CA -1.227 53.668 54.840 0.092 0.000 0.817 357 L CB 2.215 44.358 42.059 0.140 0.000 1.272 357 L HN 0.448 nan 8.230 nan 0.000 0.421 358 V N -1.102 118.872 119.914 0.099 0.000 2.628 358 V HA 0.587 4.846 4.120 0.232 0.000 0.306 358 V C -0.505 175.636 176.094 0.078 0.000 1.045 358 V CA -0.519 61.845 62.300 0.106 0.000 0.905 358 V CB 1.804 33.684 31.823 0.095 0.000 0.997 358 V HN 0.877 nan 8.190 nan 0.000 0.436 359 D N 1.451 121.890 120.400 0.066 0.000 2.556 359 D HA 0.305 5.085 4.640 0.232 0.000 0.237 359 D C 0.285 176.607 176.300 0.037 0.000 1.296 359 D CA 0.662 54.686 54.000 0.040 0.000 0.807 359 D CB 0.440 41.248 40.800 0.012 0.000 1.084 359 D HN 1.067 nan 8.370 nan 0.000 0.510 360 S N -0.455 115.277 115.700 0.053 0.000 2.683 360 S HA 0.276 4.885 4.470 0.232 0.000 0.269 360 S C -0.246 174.388 174.600 0.057 0.000 1.165 360 S CA -0.237 57.992 58.200 0.048 0.000 0.840 360 S CB 0.988 64.215 63.200 0.046 0.000 1.169 360 S HN -0.101 nan 8.310 nan 0.000 0.490 361 D N 0.528 120.958 120.400 0.049 0.000 2.347 361 D HA 0.176 4.956 4.640 0.232 0.000 0.215 361 D C 0.978 177.313 176.300 0.058 0.000 0.976 361 D CA 0.877 54.906 54.000 0.048 0.000 0.884 361 D CB -0.820 40.002 40.800 0.037 0.000 0.915 361 D HN 0.727 nan 8.370 nan 0.000 0.526 362 G N 0.332 109.175 108.800 0.071 0.000 2.494 362 G HA2 0.411 4.510 3.960 0.232 0.000 0.270 362 G HA3 0.411 4.510 3.960 0.232 0.000 0.270 362 G C -2.406 172.562 174.900 0.114 0.000 1.423 362 G CA -0.975 44.177 45.100 0.088 0.000 1.055 362 G HN 0.094 nan 8.290 nan 0.000 0.536 363 P HA 0.228 nan 4.420 nan 0.000 0.272 363 P C -0.185 177.221 177.300 0.178 0.000 1.223 363 P CA -0.461 62.702 63.100 0.105 0.000 0.784 363 P CB 0.841 32.554 31.700 0.022 0.000 0.923 364 C N 3.264 122.627 119.300 0.105 0.000 2.539 364 C HA 0.394 4.993 4.460 0.232 0.000 0.392 364 C C -0.711 174.326 174.990 0.079 0.000 1.269 364 C CA 0.011 59.127 59.018 0.163 0.000 2.250 364 C CB -1.370 26.470 27.740 0.167 0.000 2.584 364 C HN 0.411 nan 8.230 nan 0.000 0.589 365 Y N 2.708 123.043 120.300 0.058 0.000 2.393 365 Y HA 0.558 5.246 4.550 0.229 0.000 0.341 365 Y C 0.659 176.565 175.900 0.009 0.000 0.988 365 Y CA -0.303 57.832 58.100 0.057 0.000 1.078 365 Y CB 1.391 39.875 38.460 0.041 0.000 1.203 365 Y HN 0.925 nan 8.280 nan 0.000 0.453 366 A N 2.617 125.521 122.820 0.140 0.000 2.388 366 A HA 0.667 5.126 4.320 0.232 0.000 0.257 366 A C -0.934 176.636 177.584 -0.023 0.000 1.095 366 A CA -0.395 51.673 52.037 0.052 0.000 0.791 366 A CB 0.234 19.314 19.000 0.134 0.000 1.029 366 A HN 0.524 nan 8.150 nan 0.000 0.489 367 V N 3.323 123.068 119.914 -0.282 0.000 2.531 367 V HA 0.438 4.697 4.120 0.232 0.000 0.301 367 V C -0.228 175.687 176.094 -0.297 0.000 1.034 367 V CA -0.181 61.884 62.300 -0.392 0.000 0.865 367 V CB 1.508 32.767 31.823 -0.941 0.000 0.995 367 V HN 0.933 nan 8.190 nan 0.000 0.424 368 M N 4.772 124.340 119.600 -0.054 0.000 2.181 368 M HA 0.573 5.192 4.480 0.232 0.000 0.323 368 M C -1.133 175.119 176.300 -0.080 0.000 1.004 368 M CA -0.658 54.623 55.300 -0.033 0.000 0.941 368 M CB 2.070 34.716 32.600 0.077 0.000 1.579 368 M HN 0.370 nan 8.290 nan 0.000 0.427 369 V N 4.225 124.076 119.914 -0.105 0.000 2.370 369 V HA 0.440 4.699 4.120 0.232 0.000 0.283 369 V C -0.833 175.100 176.094 -0.268 0.000 1.023 369 V CA -0.576 61.697 62.300 -0.044 0.000 0.857 369 V CB 0.899 32.797 31.823 0.126 0.000 0.985 369 V HN 0.638 nan 8.190 nan 0.000 0.443 370 Y N 2.348 122.672 120.300 0.040 0.000 2.568 370 Y HA 0.450 5.140 4.550 0.234 0.000 0.327 370 Y C 1.232 177.121 175.900 -0.018 0.000 1.163 370 Y CA -1.032 57.084 58.100 0.025 0.000 1.219 370 Y CB 0.785 39.256 38.460 0.019 0.000 1.308 370 Y HN 0.652 nan 8.280 nan 0.000 0.503 371 N N 0.474 119.273 118.700 0.165 0.000 2.740 371 N HA -0.206 4.673 4.740 0.232 0.000 0.248 371 N C -1.251 174.263 175.510 0.006 0.000 1.062 371 N CA 0.637 53.729 53.050 0.069 0.000 0.704 371 N CB -1.235 37.282 38.487 0.050 0.000 0.968 371 N HN 0.542 nan 8.380 nan 0.000 0.547 372 I N 0.555 121.133 120.570 0.012 0.000 2.329 372 I HA 0.034 4.343 4.170 0.232 0.000 0.295 372 I C 1.715 177.846 176.117 0.024 0.000 1.109 372 I CA -0.317 60.981 61.300 -0.004 0.000 1.297 372 I CB 0.726 38.753 38.000 0.044 0.000 1.433 372 I HN -0.142 nan 8.210 nan 0.000 0.509 373 V N 5.438 125.356 119.914 0.007 0.000 2.492 373 V HA -0.061 4.199 4.120 0.232 0.000 0.241 373 V C 1.318 177.428 176.094 0.027 0.000 1.041 373 V CA 1.195 63.505 62.300 0.016 0.000 1.057 373 V CB -0.364 31.462 31.823 0.004 0.000 0.711 373 V HN 0.714 nan 8.190 nan 0.000 0.468 374 Q N -0.281 119.536 119.800 0.028 0.000 2.270 374 Q HA 0.315 4.795 4.340 0.232 0.000 0.167 374 Q C 0.177 176.219 176.000 0.071 0.000 1.023 374 Q CA -0.283 55.546 55.803 0.042 0.000 1.070 374 Q CB 0.334 29.095 28.738 0.038 0.000 1.504 374 Q HN 0.341 nan 8.270 nan 0.000 0.536 375 S N -0.642 115.102 115.700 0.074 0.000 2.523 375 S HA 0.346 4.955 4.470 0.232 0.000 0.275 375 S C -1.687 173.006 174.600 0.155 0.000 1.281 375 S CA -0.292 57.956 58.200 0.079 0.000 1.050 375 S CB 0.142 63.364 63.200 0.037 0.000 0.937 375 S HN 0.420 nan 8.310 nan 0.000 0.492 376 W N 2.585 123.814 121.300 -0.119 0.000 3.146 376 W HA 0.633 5.423 4.660 0.217 0.000 0.319 376 W C -0.396 175.925 176.519 -0.330 0.000 1.258 376 W CA 0.158 57.381 57.345 -0.203 0.000 1.189 376 W CB 1.058 30.385 29.460 -0.222 0.000 1.412 376 W HN 0.985 nan 8.180 nan 0.000 0.567 377 G N 0.852 108.832 108.800 -1.367 0.000 2.342 377 G HA2 0.597 4.696 3.960 0.232 0.000 0.297 377 G HA3 0.597 4.696 3.960 0.232 0.000 0.297 377 G C -1.971 171.955 174.900 -1.623 0.000 1.313 377 G CA -0.065 44.145 45.100 -1.484 0.000 0.830 377 G HN 1.353 nan 8.290 nan 0.000 0.506 378 V N -2.231 117.103 119.914 -0.968 0.000 3.078 378 V HA 0.877 5.136 4.120 0.232 0.000 0.311 378 V C -0.500 175.400 176.094 -0.322 0.000 1.138 378 V CA -1.157 60.733 62.300 -0.684 0.000 1.007 378 V CB 1.662 33.008 31.823 -0.796 0.000 1.045 378 V HN 0.837 nan 8.190 nan 0.000 0.432 379 L N 2.363 123.426 121.223 -0.267 0.000 2.331 379 L HA 0.595 5.074 4.340 0.232 0.000 0.275 379 L C -0.006 176.791 176.870 -0.122 0.000 1.022 379 L CA -0.923 53.827 54.840 -0.151 0.000 0.812 379 L CB 1.960 43.940 42.059 -0.132 0.000 1.257 379 L HN 0.584 nan 8.230 nan 0.000 0.435 380 I N 2.305 122.838 120.570 -0.063 0.000 2.906 380 I HA -0.091 4.218 4.170 0.232 0.000 0.301 380 I C 1.314 177.405 176.117 -0.043 0.000 1.221 380 I CA 1.489 62.768 61.300 -0.035 0.000 1.435 380 I CB 0.128 38.132 38.000 0.006 0.000 1.345 380 I HN 1.012 nan 8.210 nan 0.000 0.558 381 G N 3.939 112.717 108.800 -0.038 0.000 2.213 381 G HA2 -0.217 3.882 3.960 0.232 0.000 0.236 381 G HA3 -0.217 3.882 3.960 0.232 0.000 0.236 381 G C 0.036 174.900 174.900 -0.060 0.000 0.991 381 G CA -0.351 44.729 45.100 -0.034 0.000 0.629 381 G HN 0.590 nan 8.290 nan 0.000 0.517 382 D N 1.342 121.682 120.400 -0.100 0.000 2.414 382 D HA 0.489 5.268 4.640 0.232 0.000 0.242 382 D C 0.613 176.845 176.300 -0.113 0.000 1.129 382 D CA 0.473 54.389 54.000 -0.139 0.000 0.885 382 D CB 1.150 41.831 40.800 -0.198 0.000 1.198 382 D HN 0.162 nan 8.370 nan 0.000 0.437 383 S N 0.547 116.158 115.700 -0.149 0.000 2.523 383 S HA 0.378 4.987 4.470 0.232 0.000 0.275 383 S C -0.138 174.422 174.600 -0.067 0.000 1.281 383 S CA -0.706 57.436 58.200 -0.096 0.000 1.050 383 S CB 0.903 63.990 63.200 -0.189 0.000 0.937 383 S HN 0.148 nan 8.310 nan 0.000 0.492 384 V N 2.621 122.547 119.914 0.019 0.000 2.483 384 V HA 0.700 4.959 4.120 0.232 0.000 0.297 384 V C -0.007 176.149 176.094 0.104 0.000 1.027 384 V CA -0.800 61.544 62.300 0.074 0.000 0.855 384 V CB 1.495 33.409 31.823 0.153 0.000 0.995 384 V HN 0.952 nan 8.190 nan 0.000 0.424 385 A N 6.226 129.101 122.820 0.092 0.000 2.317 385 A HA 0.920 5.379 4.320 0.232 0.000 0.327 385 A C -0.666 176.965 177.584 0.078 0.000 1.178 385 A CA -0.495 51.585 52.037 0.072 0.000 0.817 385 A CB 0.662 19.692 19.000 0.050 0.000 1.189 385 A HN 0.788 nan 8.150 nan 0.000 0.489 386 I N 4.136 124.737 120.570 0.052 0.000 2.448 386 I HA 0.305 4.615 4.170 0.232 0.000 0.281 386 I C -2.422 173.689 176.117 -0.010 0.000 1.027 386 I CA -2.086 59.243 61.300 0.048 0.000 1.111 386 I CB 2.339 40.380 38.000 0.068 0.000 1.236 386 I HN 0.450 nan 8.210 nan 0.000 0.452 387 P HA 0.097 nan 4.420 nan 0.000 0.276 387 P C -0.359 176.913 177.300 -0.047 0.000 1.230 387 P CA 0.203 63.221 63.100 -0.138 0.000 0.776 387 P CB 0.681 32.229 31.700 -0.253 0.000 0.888 388 E N 0.178 120.336 120.200 -0.071 0.000 2.210 388 E HA -0.160 4.329 4.350 0.232 0.000 0.201 388 E C -1.764 174.842 176.600 0.010 0.000 1.339 388 E CA -0.107 56.287 56.400 -0.010 0.000 0.699 388 E CB -1.351 28.377 29.700 0.047 0.000 1.126 388 E HN 0.511 nan 8.360 nan 0.000 0.355 389 P HA -0.012 nan 4.420 nan 0.000 0.271 389 P C -0.287 177.022 177.300 0.014 0.000 1.216 389 P CA 0.009 63.115 63.100 0.011 0.000 0.776 389 P CB 0.635 32.334 31.700 -0.001 0.000 0.881 390 N N 2.866 121.582 118.700 0.028 0.000 2.527 390 N HA 0.220 5.099 4.740 0.232 0.000 0.236 390 N C -1.228 174.298 175.510 0.027 0.000 0.999 390 N CA -0.498 52.566 53.050 0.022 0.000 0.935 390 N CB -0.419 38.083 38.487 0.025 0.000 1.132 390 N HN 0.239 nan 8.380 nan 0.000 0.511 391 L N 3.883 125.114 121.223 0.014 0.000 2.276 391 L HA 0.487 4.967 4.340 0.232 0.000 0.286 391 L C -0.141 176.708 176.870 -0.035 0.000 1.061 391 L CA -0.235 54.616 54.840 0.019 0.000 0.807 391 L CB 0.416 42.493 42.059 0.030 0.000 1.177 391 L HN 0.436 nan 8.230 nan 0.000 0.429 392 R N 4.979 125.430 120.500 -0.081 0.000 2.460 392 R HA 0.566 5.046 4.340 0.232 0.000 0.303 392 R C -1.323 174.748 176.300 -0.383 0.000 0.968 392 R CA -0.936 55.005 56.100 -0.265 0.000 0.889 392 R CB 1.387 31.453 30.300 -0.389 0.000 1.123 392 R HN 0.408 nan 8.270 nan 0.000 0.455 393 L N 4.492 125.496 121.223 -0.365 0.000 2.297 393 L HA 0.243 4.722 4.340 0.232 0.000 0.277 393 L C -0.268 176.373 176.870 -0.381 0.000 1.040 393 L CA -0.165 54.504 54.840 -0.284 0.000 0.867 393 L CB 0.408 42.386 42.059 -0.134 0.000 1.244 393 L HN 0.418 nan 8.230 nan 0.000 0.433 394 H N 4.207 123.070 119.070 -0.345 0.000 2.620 394 H HA 0.406 5.094 4.556 0.221 0.000 0.313 394 H C -0.175 174.988 175.328 -0.276 0.000 1.075 394 H CA -0.152 55.649 56.048 -0.411 0.000 1.397 394 H CB 1.001 30.220 29.762 -0.906 0.000 1.446 394 H HN 0.381 nan 8.280 nan 0.000 0.493 395 R N 3.838 124.328 120.500 -0.017 0.000 2.412 395 R HA 0.407 4.886 4.340 0.232 0.000 0.304 395 R C -0.553 175.800 176.300 0.088 0.000 1.066 395 R CA -0.423 55.699 56.100 0.036 0.000 0.923 395 R CB 1.066 31.376 30.300 0.016 0.000 1.156 395 R HN 0.478 nan 8.270 nan 0.000 0.513 396 I N 2.418 123.090 120.570 0.169 0.000 2.362 396 I HA 0.257 4.566 4.170 0.232 0.000 0.289 396 I C -0.151 176.108 176.117 0.236 0.000 0.994 396 I CA -0.523 60.909 61.300 0.219 0.000 1.158 396 I CB 1.866 40.047 38.000 0.302 0.000 1.315 396 I HN 0.329 nan 8.210 nan 0.000 0.451 397 Q N 5.396 125.304 119.800 0.181 0.000 2.339 397 Q HA 0.465 4.944 4.340 0.232 0.000 0.268 397 Q C -1.339 174.798 176.000 0.227 0.000 1.027 397 Q CA -0.765 55.129 55.803 0.153 0.000 0.759 397 Q CB 2.235 31.025 28.738 0.087 0.000 1.244 397 Q HN 0.523 nan 8.270 nan 0.000 0.464 398 H N 2.590 121.722 119.070 0.105 0.000 3.042 398 H HA 0.182 4.877 4.556 0.231 0.000 0.345 398 H C -1.050 174.329 175.328 0.084 0.000 1.052 398 H CA -0.506 55.601 56.048 0.098 0.000 1.311 398 H CB 0.692 30.528 29.762 0.124 0.000 1.810 398 H HN 0.359 nan 8.280 nan 0.000 0.505 399 K N 3.832 124.044 120.400 -0.312 0.000 3.150 399 K HA -0.156 4.304 4.320 0.232 0.000 0.267 399 K C 0.916 177.460 176.600 -0.095 0.000 1.028 399 K CA 1.101 57.238 56.287 -0.250 0.000 0.753 399 K CB -2.011 30.303 32.500 -0.311 0.000 1.288 399 K HN 1.324 nan 8.250 nan 0.000 0.473 400 G N -0.524 108.241 108.800 -0.060 0.000 2.175 400 G HA2 -0.351 3.749 3.960 0.232 0.000 0.265 400 G HA3 -0.351 3.749 3.960 0.232 0.000 0.265 400 G C 0.028 174.894 174.900 -0.057 0.000 0.979 400 G CA 1.076 46.148 45.100 -0.045 0.000 0.663 400 G HN 0.333 nan 8.290 nan 0.000 0.533 401 K N 0.259 120.630 120.400 -0.048 0.000 2.156 401 K HA 0.628 5.088 4.320 0.232 0.000 0.250 401 K C -1.258 175.220 176.600 -0.204 0.000 0.955 401 K CA -0.793 55.403 56.287 -0.152 0.000 0.855 401 K CB 2.036 34.499 32.500 -0.061 0.000 1.101 401 K HN 0.127 nan 8.250 nan 0.000 0.434 402 D N 1.405 121.525 120.400 -0.466 0.000 2.855 402 D HA 0.314 5.093 4.640 0.232 0.000 0.241 402 D C -1.608 174.412 176.300 -0.466 0.000 1.277 402 D CA -0.339 53.484 54.000 -0.296 0.000 0.918 402 D CB 0.714 41.430 40.800 -0.141 0.000 1.462 402 D HN 0.318 nan 8.370 nan 0.000 0.559 403 Y N 0.548 120.921 120.300 0.122 0.000 2.442 403 Y HA 0.565 5.253 4.550 0.231 0.000 0.344 403 Y C 0.018 176.041 175.900 0.204 0.000 0.976 403 Y CA -0.854 57.364 58.100 0.196 0.000 1.040 403 Y CB 2.566 41.214 38.460 0.312 0.000 1.228 403 Y HN 0.073 nan 8.280 nan 0.000 0.451 404 S N 4.264 120.187 115.700 0.372 0.000 2.775 404 S HA 0.705 5.314 4.470 0.232 0.000 0.277 404 S C -1.415 173.360 174.600 0.292 0.000 1.156 404 S CA -0.742 57.586 58.200 0.213 0.000 1.081 404 S CB 0.328 63.593 63.200 0.109 0.000 1.054 404 S HN 0.560 nan 8.310 nan 0.000 0.482 405 F N -0.686 119.334 119.950 0.117 0.000 2.713 405 F HA 0.819 5.485 4.527 0.231 0.000 0.311 405 F C -0.664 175.219 175.800 0.138 0.000 1.141 405 F CA -0.942 57.104 58.000 0.077 0.000 0.939 405 F CB 0.688 39.719 39.000 0.052 0.000 1.325 405 F HN 0.230 nan 8.300 nan 0.000 0.453 406 S N 0.928 116.731 115.700 0.173 0.000 2.608 406 S HA 0.786 5.395 4.470 0.232 0.000 0.291 406 S C -0.728 174.074 174.600 0.336 0.000 1.146 406 S CA -0.457 57.817 58.200 0.123 0.000 1.043 406 S CB 1.495 64.766 63.200 0.120 0.000 1.037 406 S HN 0.954 nan 8.310 nan 0.000 0.520 407 S N 0.580 116.458 115.700 0.295 0.000 2.549 407 S HA 0.651 5.260 4.470 0.232 0.000 0.280 407 S C -1.033 173.695 174.600 0.214 0.000 1.109 407 S CA -0.765 57.641 58.200 0.343 0.000 0.905 407 S CB 1.111 64.626 63.200 0.524 0.000 1.081 407 S HN 0.366 nan 8.310 nan 0.000 0.477 408 V N 3.268 123.281 119.914 0.166 0.000 2.385 408 V HA 0.453 4.713 4.120 0.232 0.000 0.269 408 V C 0.631 176.805 176.094 0.132 0.000 1.043 408 V CA -0.578 61.788 62.300 0.110 0.000 0.906 408 V CB 0.804 32.665 31.823 0.063 0.000 0.995 408 V HN 0.921 nan 8.190 nan 0.000 0.467 409 R N 4.469 125.058 120.500 0.149 0.000 2.216 409 R HA 0.522 5.001 4.340 0.232 0.000 0.332 409 R C -1.285 175.121 176.300 0.175 0.000 1.056 409 R CA -0.311 55.922 56.100 0.221 0.000 0.901 409 R CB 1.086 31.482 30.300 0.160 0.000 1.039 409 R HN 0.535 nan 8.270 nan 0.000 0.456 410 V N 5.058 125.106 119.914 0.223 0.000 2.370 410 V HA 0.077 4.336 4.120 0.232 0.000 0.283 410 V C 1.004 177.209 176.094 0.184 0.000 1.023 410 V CA -0.471 61.916 62.300 0.145 0.000 0.857 410 V CB 1.351 33.230 31.823 0.094 0.000 0.985 410 V HN 0.877 nan 8.190 nan 0.000 0.443 411 E N 3.674 123.936 120.200 0.102 0.000 2.106 411 E HA -0.081 4.408 4.350 0.232 0.000 0.192 411 E C 0.839 177.472 176.600 0.056 0.000 0.984 411 E CA 1.427 57.873 56.400 0.077 0.000 0.806 411 E CB 0.253 29.968 29.700 0.025 0.000 0.750 411 E HN 0.749 nan 8.360 nan 0.000 0.458 412 T N -1.780 112.767 114.554 -0.012 0.000 3.012 412 T HA 0.268 4.757 4.350 0.232 0.000 0.330 412 T C -2.529 172.034 174.700 -0.228 0.000 1.321 412 T CA -1.540 60.502 62.100 -0.098 0.000 1.067 412 T CB 1.524 70.344 68.868 -0.081 0.000 1.235 412 T HN -0.211 nan 8.240 nan 0.000 0.479 413 P HA -0.004 nan 4.420 nan 0.000 0.221 413 P C 1.740 178.759 177.300 -0.468 0.000 1.145 413 P CA 0.853 63.456 63.100 -0.828 0.000 0.795 413 P CB -0.052 30.675 31.700 -1.622 0.000 0.775 414 L N -1.438 119.618 121.223 -0.278 0.000 2.261 414 L HA -0.133 4.347 4.340 0.232 0.000 0.216 414 L C 2.389 179.219 176.870 -0.066 0.000 1.114 414 L CA 0.980 55.739 54.840 -0.136 0.000 0.777 414 L CB -0.829 41.176 42.059 -0.091 0.000 0.910 414 L HN -0.030 nan 8.230 nan 0.000 0.440 415 L N -0.751 120.435 121.223 -0.061 0.000 2.478 415 L HA 0.020 4.499 4.340 0.232 0.000 0.223 415 L C 0.842 177.739 176.870 0.045 0.000 1.140 415 L CA 0.126 54.974 54.840 0.014 0.000 0.842 415 L CB -0.012 42.062 42.059 0.025 0.000 0.953 415 L HN 0.175 nan 8.230 nan 0.000 0.452 416 L N -0.472 120.762 121.223 0.017 0.000 2.399 416 L HA 0.369 4.848 4.340 0.232 0.000 0.265 416 L C -0.460 176.468 176.870 0.098 0.000 1.089 416 L CA -0.615 54.272 54.840 0.079 0.000 0.802 416 L CB 1.806 43.937 42.059 0.121 0.000 1.180 416 L HN -0.311 nan 8.230 nan 0.000 0.454 417 V N 2.532 122.508 119.914 0.103 0.000 2.409 417 V HA 0.412 4.671 4.120 0.232 0.000 0.291 417 V C -0.237 175.900 176.094 0.072 0.000 1.020 417 V CA -0.596 61.754 62.300 0.083 0.000 0.848 417 V CB 1.950 33.814 31.823 0.068 0.000 0.990 417 V HN 0.399 nan 8.190 nan 0.000 0.430 418 V N 4.770 124.713 119.914 0.047 0.000 2.487 418 V HA 0.464 4.723 4.120 0.232 0.000 0.298 418 V C 0.420 176.461 176.094 -0.088 0.000 1.028 418 V CA -0.873 61.415 62.300 -0.019 0.000 0.860 418 V CB 1.629 33.440 31.823 -0.020 0.000 0.991 418 V HN 0.975 nan 8.190 nan 0.000 0.427 419 N N 3.954 122.539 118.700 -0.191 0.000 2.708 419 N HA -0.243 4.636 4.740 0.232 0.000 0.251 419 N C 1.227 176.631 175.510 -0.177 0.000 1.017 419 N CA 1.458 54.308 53.050 -0.333 0.000 0.742 419 N CB -0.896 37.437 38.487 -0.257 0.000 0.943 419 N HN 1.555 nan 8.380 nan 0.000 0.539 420 G N -2.479 106.285 108.800 -0.060 0.000 2.179 420 G HA2 -0.355 3.744 3.960 0.232 0.000 0.260 420 G HA3 -0.355 3.744 3.960 0.232 0.000 0.260 420 G C -0.064 174.863 174.900 0.044 0.000 0.977 420 G CA 0.684 45.823 45.100 0.064 0.000 0.641 420 G HN 0.466 nan 8.290 nan 0.000 0.533 421 K N 1.195 121.607 120.400 0.020 0.000 2.265 421 K HA 0.615 5.074 4.320 0.232 0.000 0.267 421 K C -2.366 174.262 176.600 0.046 0.000 0.994 421 K CA -1.371 54.933 56.287 0.028 0.000 0.860 421 K CB 2.085 34.593 32.500 0.013 0.000 1.099 421 K HN 0.236 nan 8.250 nan 0.000 0.448 422 P HA 0.093 nan 4.420 nan 0.000 0.268 422 P C 0.240 177.578 177.300 0.065 0.000 1.205 422 P CA -0.006 63.131 63.100 0.061 0.000 0.771 422 P CB 0.664 32.397 31.700 0.055 0.000 0.858 423 Q N 0.851 120.697 119.800 0.077 0.000 2.424 423 Q HA 0.153 4.633 4.340 0.232 0.000 0.204 423 Q C 1.126 177.150 176.000 0.039 0.000 0.933 423 Q CA 0.584 56.445 55.803 0.097 0.000 0.929 423 Q CB 0.063 28.885 28.738 0.140 0.000 1.037 423 Q HN 0.597 nan 8.270 nan 0.000 0.511 424 G N 0.000 108.812 108.800 0.019 0.000 5.446 424 G HA2 0.000 4.099 3.960 0.232 0.000 0.244 424 G HA3 0.000 4.099 3.960 0.232 0.000 0.244 424 G CA 0.000 45.101 45.100 0.002 0.000 0.502 424 G HN 0.000 nan 8.290 nan 0.000 0.925