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 1u3s_1_A DATA FIRST_RESID 263 DATA SEQUENCE LSPEQLVLTL LEAEPPHVLI SRPSAPFTEA SMMMSLTKLA DKELVHMISW DATA SEQUENCE AKKIPGFVEL SLFDQVRLLE SCWMEVLMMG LMWRSIDHPG KLIFAPDLVL DATA SEQUENCE DRDEGKCVEG ILEIFDMLLA TTSRFRELKL QHKEYLCVKA MILLNSSMYX DATA SEQUENCE XXXXXXXADS SRKLAHLLNA VTDALVWVIA KSGISSQQQS MRLANLLMLL DATA SEQUENCE SHVRHASNKG MEHLLNMKCK NVVPVYDLLL EMLNA 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.797 176.870 -0.122 0.000 1.165 263 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 263 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 264 S N 3.644 119.248 115.700 -0.160 0.000 2.600 264 S HA 0.539 5.009 4.470 -0.001 0.000 0.265 264 S C -1.838 172.557 174.600 -0.342 0.000 1.325 264 S CA -0.500 57.558 58.200 -0.237 0.000 1.002 264 S CB 0.763 63.805 63.200 -0.263 0.000 0.921 264 S HN 0.561 nan 8.310 nan 0.000 0.554 265 P HA -0.159 nan 4.420 nan 0.000 0.216 265 P C 1.472 178.318 177.300 -0.757 0.000 1.153 265 P CA 1.634 64.419 63.100 -0.524 0.000 0.858 265 P CB 0.016 31.375 31.700 -0.567 0.000 0.789 266 E N -0.297 119.173 120.200 -1.217 0.000 2.077 266 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 266 E C 2.004 178.355 176.600 -0.414 0.000 0.989 266 E CA 1.172 56.941 56.400 -1.051 0.000 0.800 266 E CB -0.365 28.834 29.700 -0.835 0.000 0.746 266 E HN 0.239 nan 8.360 nan 0.000 0.452 267 Q N -0.113 119.494 119.800 -0.321 0.000 2.230 267 Q HA -0.123 4.216 4.340 -0.001 0.000 0.202 267 Q C 2.289 178.198 176.000 -0.152 0.000 0.963 267 Q CA 0.740 56.434 55.803 -0.182 0.000 0.866 267 Q CB -0.058 28.592 28.738 -0.147 0.000 0.931 267 Q HN 0.324 nan 8.270 nan 0.000 0.452 268 L N 0.194 121.308 121.223 -0.182 0.000 2.072 268 L HA -0.088 4.252 4.340 -0.001 0.000 0.205 268 L C 2.108 178.910 176.870 -0.113 0.000 1.079 268 L CA 1.262 56.020 54.840 -0.138 0.000 0.752 268 L CB -0.518 41.455 42.059 -0.143 0.000 0.906 268 L HN -0.105 nan 8.230 nan 0.000 0.436 269 V N -0.186 119.660 119.914 -0.115 0.000 2.407 269 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 269 V C 2.602 178.664 176.094 -0.053 0.000 1.055 269 V CA 1.849 64.115 62.300 -0.056 0.000 1.049 269 V CB -0.584 31.262 31.823 0.040 0.000 0.662 269 V HN 0.428 nan 8.190 nan 0.000 0.455 270 L N -0.163 121.026 121.223 -0.056 0.000 2.046 270 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 270 L C 2.697 179.544 176.870 -0.038 0.000 1.077 270 L CA 2.167 56.986 54.840 -0.034 0.000 0.747 270 L CB -0.902 41.136 42.059 -0.034 0.000 0.896 270 L HN 0.392 nan 8.230 nan 0.000 0.432 271 T N -0.383 114.138 114.554 -0.056 0.000 2.962 271 T HA -0.067 4.283 4.350 -0.001 0.000 0.270 271 T C 1.819 176.486 174.700 -0.054 0.000 1.088 271 T CA 0.870 62.938 62.100 -0.054 0.000 1.127 271 T CB -0.017 68.810 68.868 -0.069 0.000 0.883 271 T HN 0.189 nan 8.240 nan 0.000 0.493 272 L N 0.164 121.351 121.223 -0.059 0.000 2.131 272 L HA 0.113 4.453 4.340 -0.001 0.000 0.206 272 L C 2.430 179.294 176.870 -0.010 0.000 1.087 272 L CA 0.594 55.411 54.840 -0.040 0.000 0.767 272 L CB -0.509 41.512 42.059 -0.063 0.000 0.917 272 L HN 0.286 nan 8.230 nan 0.000 0.441 273 L N -0.057 121.143 121.223 -0.039 0.000 2.083 273 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 273 L C 2.402 179.287 176.870 0.025 0.000 1.083 273 L CA 1.803 56.630 54.840 -0.022 0.000 0.752 273 L CB -0.472 41.581 42.059 -0.010 0.000 0.899 273 L HN 0.155 nan 8.230 nan 0.000 0.433 274 E N -0.317 119.892 120.200 0.015 0.000 2.427 274 E HA 0.034 4.384 4.350 -0.001 0.000 0.196 274 E C 1.983 178.603 176.600 0.034 0.000 1.028 274 E CA 0.870 57.283 56.400 0.021 0.000 0.864 274 E CB -0.083 29.620 29.700 0.005 0.000 0.813 274 E HN 0.637 nan 8.360 nan 0.000 0.514 275 A N 0.678 123.531 122.820 0.054 0.000 2.195 275 A HA -0.006 4.313 4.320 -0.001 0.000 0.210 275 A C 0.918 178.667 177.584 0.275 0.000 1.165 275 A CA -0.105 51.999 52.037 0.112 0.000 0.806 275 A CB 0.124 19.132 19.000 0.013 0.000 0.847 275 A HN -0.080 nan 8.150 nan 0.000 0.482 276 E N 1.871 122.173 120.200 0.170 0.000 2.608 276 E HA 0.055 4.405 4.350 -0.001 0.000 0.259 276 E C -2.070 174.544 176.600 0.025 0.000 0.951 276 E CA -1.175 55.274 56.400 0.082 0.000 0.945 276 E CB 0.377 30.107 29.700 0.049 0.000 0.916 276 E HN 0.395 nan 8.360 nan 0.000 0.477 277 P HA 0.240 nan 4.420 nan 0.000 0.274 277 P C -2.382 174.773 177.300 -0.241 0.000 1.256 277 P CA -1.127 61.916 63.100 -0.095 0.000 0.795 277 P CB -0.119 31.537 31.700 -0.073 0.000 1.038 278 P HA 0.205 nan 4.420 nan 0.000 0.276 278 P C -0.507 176.573 177.300 -0.367 0.000 1.244 278 P CA -0.168 62.706 63.100 -0.376 0.000 0.801 278 P CB 0.324 31.822 31.700 -0.337 0.000 1.006 279 H N -0.969 118.042 119.070 -0.099 0.000 2.764 279 H HA 0.274 4.829 4.556 -0.001 0.000 0.341 279 H C 0.085 175.380 175.328 -0.055 0.000 1.072 279 H CA -0.341 55.672 56.048 -0.058 0.000 1.444 279 H CB 0.487 30.231 29.762 -0.031 0.000 1.458 279 H HN 0.037 nan 8.280 nan 0.000 0.572 280 V N 4.693 124.669 119.914 0.104 0.000 2.667 280 V HA 0.339 4.458 4.120 -0.001 0.000 0.308 280 V C -0.466 175.678 176.094 0.083 0.000 1.048 280 V CA -0.754 61.599 62.300 0.090 0.000 0.928 280 V CB 1.636 33.529 31.823 0.117 0.000 1.004 280 V HN 0.411 nan 8.190 nan 0.000 0.444 281 L N 3.768 125.033 121.223 0.070 0.000 2.371 281 L HA 0.561 4.901 4.340 -0.001 0.000 0.262 281 L C 0.545 177.446 176.870 0.051 0.000 1.006 281 L CA -0.249 54.624 54.840 0.056 0.000 0.818 281 L CB 1.902 43.986 42.059 0.042 0.000 1.354 281 L HN 0.691 nan 8.230 nan 0.000 0.415 282 I N -2.441 118.161 120.570 0.052 0.000 3.883 282 I HA 0.258 4.427 4.170 -0.001 0.000 0.326 282 I C 0.330 176.469 176.117 0.038 0.000 1.283 282 I CA -0.058 61.267 61.300 0.043 0.000 1.161 282 I CB 0.232 38.267 38.000 0.060 0.000 1.012 282 I HN 0.644 nan 8.210 nan 0.000 0.421 283 S N 1.665 117.387 115.700 0.035 0.000 3.682 283 S HA -0.220 4.249 4.470 -0.001 0.000 0.354 283 S C 0.436 175.047 174.600 0.019 0.000 1.034 283 S CA 0.661 58.876 58.200 0.025 0.000 1.084 283 S CB -1.469 61.744 63.200 0.022 0.000 0.903 283 S HN 0.808 nan 8.310 nan 0.000 0.470 284 R N 1.325 121.839 120.500 0.022 0.000 2.246 284 R HA 0.401 4.740 4.340 -0.001 0.000 0.332 284 R C -2.896 173.389 176.300 -0.025 0.000 0.974 284 R CA -1.983 54.115 56.100 -0.002 0.000 0.837 284 R CB 0.532 30.837 30.300 0.008 0.000 1.145 284 R HN -0.021 nan 8.270 nan 0.000 0.467 285 P HA -0.086 nan 4.420 nan 0.000 0.260 285 P C -0.561 176.699 177.300 -0.066 0.000 1.185 285 P CA 0.352 63.428 63.100 -0.040 0.000 0.763 285 P CB 0.808 32.485 31.700 -0.039 0.000 0.776 286 S N 2.404 118.076 115.700 -0.046 0.000 2.702 286 S HA 0.304 4.773 4.470 -0.001 0.000 0.314 286 S C 0.066 174.613 174.600 -0.088 0.000 1.244 286 S CA 0.733 58.901 58.200 -0.052 0.000 1.058 286 S CB -0.759 62.430 63.200 -0.018 0.000 0.783 286 S HN 0.613 nan 8.310 nan 0.000 0.503 287 A N 5.911 128.640 122.820 -0.152 0.000 2.583 287 A HA 0.644 4.963 4.320 -0.001 0.000 0.292 287 A C -3.125 174.316 177.584 -0.238 0.000 1.045 287 A CA -1.354 50.584 52.037 -0.164 0.000 0.672 287 A CB 0.219 19.118 19.000 -0.169 0.000 1.283 287 A HN 0.600 nan 8.150 nan 0.000 0.419 288 P HA 0.384 nan 4.420 nan 0.000 0.266 288 P C -0.973 176.232 177.300 -0.159 0.000 1.195 288 P CA 0.501 63.560 63.100 -0.068 0.000 0.768 288 P CB 0.039 31.730 31.700 -0.015 0.000 0.838 289 F N 1.273 121.238 119.950 0.024 0.000 2.404 289 F HA 0.319 4.846 4.527 -0.001 0.000 0.345 289 F C 1.388 177.201 175.800 0.022 0.000 1.110 289 F CA 0.070 58.085 58.000 0.025 0.000 1.130 289 F CB 0.857 39.879 39.000 0.036 0.000 1.129 289 F HN 0.234 nan 8.300 nan 0.000 0.500 290 T N -1.076 113.591 114.554 0.188 0.000 2.922 290 T HA 0.341 4.690 4.350 -0.001 0.000 0.281 290 T C 0.937 175.717 174.700 0.134 0.000 1.005 290 T CA -0.685 61.487 62.100 0.119 0.000 0.982 290 T CB 1.253 70.157 68.868 0.061 0.000 1.158 290 T HN 0.621 nan 8.240 nan 0.000 0.566 291 E N 0.009 120.259 120.200 0.083 0.000 2.106 291 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 291 E C 2.352 178.995 176.600 0.072 0.000 0.984 291 E CA 1.106 57.546 56.400 0.067 0.000 0.806 291 E CB -0.321 29.404 29.700 0.041 0.000 0.750 291 E HN 0.731 nan 8.360 nan 0.000 0.458 292 A N 1.397 124.257 122.820 0.066 0.000 1.872 292 A HA -0.164 4.156 4.320 -0.001 0.000 0.214 292 A C 2.350 179.987 177.584 0.089 0.000 1.187 292 A CA 1.790 53.864 52.037 0.061 0.000 0.614 292 A CB -0.573 18.452 19.000 0.041 0.000 0.826 292 A HN 0.321 nan 8.150 nan 0.000 0.442 293 S N -0.652 115.113 115.700 0.108 0.000 2.402 293 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 293 S C 2.055 176.826 174.600 0.284 0.000 1.021 293 S CA 1.590 59.878 58.200 0.147 0.000 0.974 293 S CB -0.539 62.702 63.200 0.069 0.000 0.800 293 S HN 0.537 nan 8.310 nan 0.000 0.484 294 M N 0.424 120.207 119.600 0.306 0.000 2.077 294 M HA 0.005 4.485 4.480 -0.001 0.000 0.261 294 M C 2.016 178.355 176.300 0.064 0.000 1.070 294 M CA 1.542 56.967 55.300 0.208 0.000 1.125 294 M CB -0.197 32.449 32.600 0.076 0.000 1.339 294 M HN 0.237 nan 8.290 nan 0.000 0.409 295 M N -0.212 119.427 119.600 0.065 0.000 2.229 295 M HA -0.174 4.306 4.480 -0.001 0.000 0.264 295 M C 2.205 178.557 176.300 0.088 0.000 1.063 295 M CA 1.340 56.673 55.300 0.054 0.000 1.114 295 M CB -1.262 31.378 32.600 0.067 0.000 1.387 295 M HN 0.473 nan 8.290 nan 0.000 0.420 296 M N -0.182 119.484 119.600 0.111 0.000 2.117 296 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 296 M C 2.016 178.412 176.300 0.160 0.000 1.065 296 M CA 1.696 57.081 55.300 0.143 0.000 1.114 296 M CB -0.512 32.162 32.600 0.123 0.000 1.361 296 M HN 0.165 nan 8.290 nan 0.000 0.408 297 S N 1.036 116.822 115.700 0.144 0.000 2.368 297 S HA -0.053 4.417 4.470 -0.001 0.000 0.224 297 S C 1.952 176.567 174.600 0.024 0.000 1.029 297 S CA 1.070 59.343 58.200 0.123 0.000 0.988 297 S CB -0.263 63.081 63.200 0.239 0.000 0.838 297 S HN 0.506 nan 8.310 nan 0.000 0.462 298 L N 1.227 122.425 121.223 -0.042 0.000 2.017 298 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 298 L C 3.011 179.887 176.870 0.009 0.000 1.073 298 L CA 1.707 56.479 54.840 -0.114 0.000 0.745 298 L CB -1.229 40.722 42.059 -0.179 0.000 0.894 298 L HN 0.483 nan 8.230 nan 0.000 0.432 299 T N -2.574 112.038 114.554 0.096 0.000 2.821 299 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 299 T C 1.870 176.627 174.700 0.095 0.000 1.046 299 T CA 1.254 63.467 62.100 0.189 0.000 1.139 299 T CB -0.202 68.852 68.868 0.310 0.000 0.871 299 T HN 0.223 nan 8.240 nan 0.000 0.454 300 K N 0.210 120.619 120.400 0.016 0.000 2.097 300 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 300 K C 2.252 178.671 176.600 -0.302 0.000 1.050 300 K CA 1.100 57.128 56.287 -0.430 0.000 0.938 300 K CB -0.274 32.155 32.500 -0.119 0.000 0.718 300 K HN 0.353 nan 8.250 nan 0.000 0.442 301 L N 0.728 121.890 121.223 -0.102 0.000 2.095 301 L HA 0.055 4.395 4.340 -0.001 0.000 0.204 301 L C 2.193 179.058 176.870 -0.008 0.000 1.080 301 L CA 1.790 56.609 54.840 -0.034 0.000 0.759 301 L CB -0.540 41.532 42.059 0.021 0.000 0.914 301 L HN 0.176 nan 8.230 nan 0.000 0.439 302 A N -0.630 122.203 122.820 0.022 0.000 1.908 302 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 302 A C 2.061 179.651 177.584 0.009 0.000 1.181 302 A CA 2.051 54.142 52.037 0.091 0.000 0.627 302 A CB -1.053 18.055 19.000 0.181 0.000 0.818 302 A HN 0.599 nan 8.150 nan 0.000 0.445 303 D N -0.707 119.634 120.400 -0.098 0.000 2.117 303 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 303 D C 1.976 178.176 176.300 -0.165 0.000 0.987 303 D CA 1.636 55.533 54.000 -0.170 0.000 0.829 303 D CB -0.067 40.527 40.800 -0.344 0.000 0.961 303 D HN 0.482 nan 8.370 nan 0.000 0.460 304 K N 0.116 120.418 120.400 -0.163 0.000 2.026 304 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 304 K C 2.231 178.777 176.600 -0.090 0.000 1.048 304 K CA 1.261 57.470 56.287 -0.131 0.000 0.929 304 K CB -0.141 32.326 32.500 -0.054 0.000 0.713 304 K HN 0.282 nan 8.250 nan 0.000 0.439 305 E N 1.025 121.244 120.200 0.031 0.000 2.153 305 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 305 E C 2.074 178.711 176.600 0.062 0.000 0.988 305 E CA 0.747 57.218 56.400 0.117 0.000 0.811 305 E CB -0.128 29.645 29.700 0.121 0.000 0.746 305 E HN 0.239 nan 8.360 nan 0.000 0.466 306 L N 0.479 121.704 121.223 0.003 0.000 2.042 306 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 306 L C 2.453 179.301 176.870 -0.037 0.000 1.076 306 L CA 0.814 55.645 54.840 -0.014 0.000 0.749 306 L CB -0.386 41.606 42.059 -0.112 0.000 0.893 306 L HN 0.067 nan 8.230 nan 0.000 0.432 307 V N -0.752 119.086 119.914 -0.125 0.000 2.255 307 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 307 V C 2.465 178.494 176.094 -0.109 0.000 1.051 307 V CA 1.829 64.027 62.300 -0.170 0.000 1.018 307 V CB -0.832 30.803 31.823 -0.314 0.000 0.641 307 V HN 0.482 nan 8.190 nan 0.000 0.445 308 H N -1.315 117.775 119.070 0.032 0.000 2.491 308 H HA -0.048 4.507 4.556 -0.001 0.000 0.290 308 H C 2.129 177.520 175.328 0.106 0.000 1.050 308 H CA 1.598 57.677 56.048 0.052 0.000 1.309 308 H CB -0.218 29.560 29.762 0.025 0.000 1.392 308 H HN 0.389 nan 8.280 nan 0.000 0.554 309 M N 0.345 120.068 119.600 0.204 0.000 2.175 309 M HA -0.098 4.381 4.480 -0.001 0.000 0.264 309 M C 1.951 178.433 176.300 0.303 0.000 1.063 309 M CA 1.209 56.667 55.300 0.263 0.000 1.119 309 M CB 0.020 32.735 32.600 0.191 0.000 1.377 309 M HN 0.098 nan 8.290 nan 0.000 0.415 310 I N -0.567 120.099 120.570 0.160 0.000 2.179 310 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 310 I C 2.290 178.453 176.117 0.078 0.000 1.088 310 I CA 1.298 62.657 61.300 0.099 0.000 1.357 310 I CB -0.600 37.438 38.000 0.063 0.000 1.051 310 I HN 0.252 nan 8.210 nan 0.000 0.409 311 S N 0.180 115.945 115.700 0.109 0.000 2.368 311 S HA -0.248 4.222 4.470 -0.001 0.000 0.225 311 S C 1.575 176.226 174.600 0.086 0.000 1.030 311 S CA 1.541 59.797 58.200 0.093 0.000 0.999 311 S CB -0.596 62.679 63.200 0.126 0.000 0.844 311 S HN 0.643 nan 8.310 nan 0.000 0.459 312 W N 2.811 124.088 121.300 -0.039 0.000 2.335 312 W HA -0.184 4.476 4.660 -0.001 0.000 0.311 312 W C 2.382 178.801 176.519 -0.166 0.000 1.213 312 W CA 1.356 58.651 57.345 -0.084 0.000 1.274 312 W CB -0.794 28.620 29.460 -0.076 0.000 1.148 312 W HN 0.227 nan 8.180 nan 0.000 0.498 313 A N 0.648 123.122 122.820 -0.576 0.000 1.933 313 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 313 A C 1.915 178.983 177.584 -0.861 0.000 1.175 313 A CA 1.961 53.281 52.037 -1.194 0.000 0.628 313 A CB -0.715 17.617 19.000 -1.113 0.000 0.814 313 A HN 0.436 nan 8.150 nan 0.000 0.444 314 K N -0.398 119.808 120.400 -0.323 0.000 2.439 314 K HA 0.010 4.329 4.320 -0.001 0.000 0.197 314 K C 1.370 177.920 176.600 -0.084 0.000 1.041 314 K CA 0.860 57.127 56.287 -0.033 0.000 0.970 314 K CB 0.030 32.557 32.500 0.044 0.000 0.773 314 K HN 0.383 nan 8.250 nan 0.000 0.479 315 K N 0.491 120.769 120.400 -0.203 0.000 2.393 315 K HA 0.164 4.483 4.320 -0.001 0.000 0.193 315 K C 0.090 176.565 176.600 -0.210 0.000 1.026 315 K CA 0.056 56.248 56.287 -0.157 0.000 1.064 315 K CB 0.421 32.847 32.500 -0.122 0.000 0.833 315 K HN 0.074 nan 8.250 nan 0.000 0.521 316 I N 3.541 123.914 120.570 -0.329 0.000 2.379 316 I HA 0.083 4.252 4.170 -0.001 0.000 0.290 316 I C -2.291 173.755 176.117 -0.119 0.000 1.063 316 I CA -2.360 58.764 61.300 -0.294 0.000 1.351 316 I CB 0.534 38.251 38.000 -0.471 0.000 1.410 316 I HN -0.244 nan 8.210 nan 0.000 0.505 317 P HA -0.093 nan 4.420 nan 0.000 0.259 317 P C 0.900 178.196 177.300 -0.007 0.000 1.163 317 P CA 1.013 64.087 63.100 -0.043 0.000 0.760 317 P CB 0.390 32.057 31.700 -0.055 0.000 0.762 318 G N 2.551 111.360 108.800 0.016 0.000 2.225 318 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.254 318 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.254 318 G C 0.854 175.777 174.900 0.039 0.000 0.988 318 G CA 0.230 45.346 45.100 0.028 0.000 0.625 318 G HN 0.499 nan 8.290 nan 0.000 0.527 319 F N 2.131 122.026 119.950 -0.092 0.000 2.134 319 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 319 F C 2.747 178.507 175.800 -0.068 0.000 1.097 319 F CA 2.891 60.831 58.000 -0.099 0.000 1.264 319 F CB -0.275 38.628 39.000 -0.162 0.000 1.001 319 F HN 0.474 nan 8.300 nan 0.000 0.479 320 V N -2.203 117.721 119.914 0.016 0.000 2.913 320 V HA -0.144 3.976 4.120 -0.001 0.000 0.260 320 V C 1.475 177.512 176.094 -0.095 0.000 1.098 320 V CA 1.786 64.056 62.300 -0.049 0.000 1.121 320 V CB -1.001 30.835 31.823 0.021 0.000 0.714 320 V HN 0.320 nan 8.190 nan 0.000 0.487 321 E N 0.363 120.512 120.200 -0.085 0.000 2.489 321 E HA 0.316 4.666 4.350 -0.001 0.000 0.193 321 E C 0.528 177.068 176.600 -0.099 0.000 1.057 321 E CA -0.155 56.204 56.400 -0.069 0.000 0.866 321 E CB 0.063 29.743 29.700 -0.034 0.000 0.916 321 E HN 0.631 nan 8.360 nan 0.000 0.500 322 L N 0.915 122.028 121.223 -0.185 0.000 2.439 322 L HA 0.215 4.555 4.340 -0.001 0.000 0.259 322 L C 0.795 177.574 176.870 -0.152 0.000 1.129 322 L CA -0.765 53.960 54.840 -0.192 0.000 0.803 322 L CB 0.943 42.794 42.059 -0.347 0.000 1.161 322 L HN 0.077 nan 8.230 nan 0.000 0.462 323 S N 0.565 116.214 115.700 -0.085 0.000 2.580 323 S HA 0.021 4.491 4.470 -0.001 0.000 0.266 323 S C 0.760 175.331 174.600 -0.049 0.000 1.354 323 S CA -0.562 57.619 58.200 -0.032 0.000 1.008 323 S CB 0.776 63.996 63.200 0.034 0.000 0.898 323 S HN 0.530 nan 8.310 nan 0.000 0.555 324 L N 0.779 122.000 121.223 -0.004 0.000 2.141 324 L HA 0.118 4.458 4.340 -0.001 0.000 0.209 324 L C 1.936 178.825 176.870 0.030 0.000 1.094 324 L CA 1.467 56.304 54.840 -0.005 0.000 0.763 324 L CB -1.241 40.832 42.059 0.023 0.000 0.908 324 L HN 0.840 nan 8.230 nan 0.000 0.437 325 F N 0.333 120.247 119.950 -0.059 0.000 2.134 325 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 325 F C 2.172 177.940 175.800 -0.054 0.000 1.097 325 F CA 1.895 59.868 58.000 -0.046 0.000 1.264 325 F CB -0.288 38.688 39.000 -0.040 0.000 1.001 325 F HN 0.197 nan 8.300 nan 0.000 0.479 326 D N -0.142 120.221 120.400 -0.063 0.000 2.084 326 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 326 D C 2.270 178.446 176.300 -0.206 0.000 0.985 326 D CA 1.362 55.265 54.000 -0.162 0.000 0.826 326 D CB -0.578 40.171 40.800 -0.085 0.000 0.978 326 D HN 0.432 nan 8.370 nan 0.000 0.456 327 Q N 0.324 119.970 119.800 -0.256 0.000 2.112 327 Q HA -0.130 4.210 4.340 -0.001 0.000 0.206 327 Q C 2.391 178.384 176.000 -0.013 0.000 0.987 327 Q CA 1.050 56.691 55.803 -0.270 0.000 0.858 327 Q CB -0.089 28.432 28.738 -0.362 0.000 0.905 327 Q HN 0.149 nan 8.270 nan 0.000 0.420 328 V N 0.698 120.562 119.914 -0.083 0.000 2.270 328 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 328 V C 2.339 178.369 176.094 -0.108 0.000 1.043 328 V CA 2.017 64.276 62.300 -0.068 0.000 1.014 328 V CB -0.562 31.202 31.823 -0.098 0.000 0.645 328 V HN 0.316 nan 8.190 nan 0.000 0.447 329 R N -0.353 119.982 120.500 -0.275 0.000 2.096 329 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 329 R C 2.248 178.490 176.300 -0.097 0.000 1.127 329 R CA 1.468 57.398 56.100 -0.283 0.000 0.968 329 R CB -0.240 29.731 30.300 -0.549 0.000 0.861 329 R HN 0.453 nan 8.270 nan 0.000 0.440 330 L N 0.297 121.503 121.223 -0.029 0.000 2.056 330 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 330 L C 2.313 179.270 176.870 0.145 0.000 1.078 330 L CA 1.047 55.934 54.840 0.080 0.000 0.749 330 L CB -0.250 41.910 42.059 0.167 0.000 0.901 330 L HN 0.255 nan 8.230 nan 0.000 0.433 331 L N -0.762 120.567 121.223 0.177 0.000 2.131 331 L HA -0.135 4.204 4.340 -0.001 0.000 0.206 331 L C 2.472 179.503 176.870 0.268 0.000 1.087 331 L CA 0.976 55.947 54.840 0.218 0.000 0.767 331 L CB -0.329 41.849 42.059 0.200 0.000 0.917 331 L HN 0.237 nan 8.230 nan 0.000 0.441 332 E N -0.861 119.454 120.200 0.191 0.000 2.204 332 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 332 E C 2.258 179.049 176.600 0.319 0.000 0.989 332 E CA 1.297 57.852 56.400 0.259 0.000 0.824 332 E CB -0.008 29.754 29.700 0.104 0.000 0.756 332 E HN 0.308 nan 8.360 nan 0.000 0.477 333 S N 0.275 116.079 115.700 0.173 0.000 2.406 333 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 333 S C 2.187 176.819 174.600 0.055 0.000 1.030 333 S CA 1.107 59.364 58.200 0.095 0.000 0.958 333 S CB -0.030 63.199 63.200 0.048 0.000 0.811 333 S HN 0.558 nan 8.310 nan 0.000 0.489 334 C N 1.872 121.235 119.300 0.105 0.000 3.065 334 C HA 0.412 4.871 4.460 -0.001 0.000 0.285 334 C C 2.554 177.578 174.990 0.057 0.000 1.257 334 C CA -0.182 58.871 59.018 0.058 0.000 1.691 334 C CB -1.750 26.056 27.740 0.110 0.000 2.089 334 C HN 0.851 nan 8.230 nan 0.000 0.630 335 W N 2.043 123.383 121.300 0.067 0.000 2.290 335 W HA -0.296 4.363 4.660 -0.001 0.000 0.311 335 W C 1.935 178.485 176.519 0.051 0.000 1.238 335 W CA 1.741 59.123 57.345 0.062 0.000 1.255 335 W CB -1.327 28.168 29.460 0.058 0.000 1.145 335 W HN 0.377 nan 8.180 nan 0.000 0.506 336 M N 1.839 120.954 119.600 -0.808 0.000 2.229 336 M HA -0.073 4.407 4.480 -0.001 0.000 0.264 336 M C 2.026 178.176 176.300 -0.251 0.000 1.063 336 M CA 1.979 56.843 55.300 -0.727 0.000 1.114 336 M CB -0.655 31.330 32.600 -1.024 0.000 1.387 336 M HN 0.059 nan 8.290 nan 0.000 0.420 337 E N -1.080 119.016 120.200 -0.173 0.000 2.107 337 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 337 E C 1.891 178.484 176.600 -0.012 0.000 0.982 337 E CA 1.376 57.744 56.400 -0.054 0.000 0.809 337 E CB -0.092 29.597 29.700 -0.018 0.000 0.756 337 E HN 0.367 nan 8.360 nan 0.000 0.459 338 V N 1.458 121.369 119.914 -0.006 0.000 2.427 338 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 338 V C 2.233 178.306 176.094 -0.035 0.000 1.051 338 V CA 1.243 63.517 62.300 -0.043 0.000 1.048 338 V CB -0.389 31.396 31.823 -0.063 0.000 0.666 338 V HN 0.272 nan 8.190 nan 0.000 0.456 339 L N -1.017 120.222 121.223 0.027 0.000 2.017 339 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 339 L C 2.561 179.461 176.870 0.051 0.000 1.073 339 L CA 1.823 56.703 54.840 0.066 0.000 0.745 339 L CB -0.456 41.690 42.059 0.145 0.000 0.894 339 L HN 0.304 nan 8.230 nan 0.000 0.432 340 M N -1.367 118.256 119.600 0.038 0.000 2.159 340 M HA -0.237 4.242 4.480 -0.001 0.000 0.263 340 M C 2.306 178.629 176.300 0.039 0.000 1.063 340 M CA 1.583 56.906 55.300 0.039 0.000 1.110 340 M CB -0.321 32.307 32.600 0.046 0.000 1.374 340 M HN 0.234 nan 8.290 nan 0.000 0.411 341 M N 0.691 120.319 119.600 0.047 0.000 2.229 341 M HA -0.013 4.467 4.480 -0.001 0.000 0.264 341 M C 1.913 178.284 176.300 0.117 0.000 1.063 341 M CA 1.639 56.978 55.300 0.065 0.000 1.114 341 M CB -0.800 31.823 32.600 0.039 0.000 1.387 341 M HN 0.212 nan 8.290 nan 0.000 0.420 342 G N -0.309 108.548 108.800 0.096 0.000 2.421 342 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 342 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 342 G C 1.355 176.272 174.900 0.028 0.000 1.143 342 G CA 0.852 46.029 45.100 0.128 0.000 0.784 342 G HN 0.493 nan 8.290 nan 0.000 0.541 343 L N 0.491 121.697 121.223 -0.029 0.000 2.027 343 L HA 0.121 4.461 4.340 -0.001 0.000 0.206 343 L C 2.737 179.501 176.870 -0.177 0.000 1.074 343 L CA 1.743 56.488 54.840 -0.159 0.000 0.745 343 L CB -0.502 41.418 42.059 -0.231 0.000 0.898 343 L HN 0.225 nan 8.230 nan 0.000 0.433 344 M N -1.812 117.735 119.600 -0.088 0.000 2.159 344 M HA -0.252 4.228 4.480 -0.001 0.000 0.263 344 M C 2.223 178.468 176.300 -0.091 0.000 1.063 344 M CA 2.198 57.464 55.300 -0.057 0.000 1.110 344 M CB -0.787 31.852 32.600 0.066 0.000 1.374 344 M HN 0.588 nan 8.290 nan 0.000 0.411 345 W N 1.911 123.016 121.300 -0.326 0.000 2.355 345 W HA -0.196 4.464 4.660 -0.000 0.000 0.309 345 W C 1.930 178.248 176.519 -0.335 0.000 1.206 345 W CA 1.436 58.496 57.345 -0.474 0.000 1.284 345 W CB -0.255 28.575 29.460 -1.049 0.000 1.145 345 W HN 0.154 nan 8.180 nan 0.000 0.502 346 R N 0.091 120.353 120.500 -0.397 0.000 2.189 346 R HA -0.078 4.262 4.340 -0.001 0.000 0.223 346 R C 2.081 178.160 176.300 -0.369 0.000 1.092 346 R CA 1.575 57.421 56.100 -0.423 0.000 0.989 346 R CB -0.357 29.799 30.300 -0.240 0.000 0.876 346 R HN 0.057 nan 8.270 nan 0.000 0.457 347 S N 0.591 116.106 115.700 -0.308 0.000 2.517 347 S HA 0.081 4.551 4.470 -0.001 0.000 0.214 347 S C 1.652 176.173 174.600 -0.131 0.000 0.991 347 S CA -0.207 57.863 58.200 -0.216 0.000 0.906 347 S CB 0.136 63.188 63.200 -0.247 0.000 0.789 347 S HN 0.218 nan 8.310 nan 0.000 0.513 348 I N 2.258 122.688 120.570 -0.234 0.000 2.236 348 I HA -0.257 3.913 4.170 -0.001 0.000 0.249 348 I C 0.577 176.577 176.117 -0.195 0.000 1.102 348 I CA 1.469 62.644 61.300 -0.209 0.000 1.365 348 I CB 0.079 37.881 38.000 -0.330 0.000 1.051 348 I HN 0.118 nan 8.210 nan 0.000 0.420 349 D N -0.431 119.831 120.400 -0.230 0.000 2.370 349 D HA 0.093 4.733 4.640 -0.001 0.000 0.230 349 D C -0.473 175.489 176.300 -0.564 0.000 1.143 349 D CA 0.366 54.151 54.000 -0.359 0.000 0.834 349 D CB -0.070 40.449 40.800 -0.468 0.000 0.944 349 D HN 0.477 nan 8.370 nan 0.000 0.504 350 H N -0.205 118.763 119.070 -0.170 0.000 2.490 350 H HA 0.207 4.762 4.556 -0.001 0.000 0.230 350 H C -2.370 172.891 175.328 -0.113 0.000 1.417 350 H CA -1.481 54.486 56.048 -0.135 0.000 1.449 350 H CB 0.731 30.404 29.762 -0.148 0.000 1.649 350 H HN -0.080 nan 8.280 nan 0.000 0.519 351 P HA -0.003 nan 4.420 nan 0.000 0.263 351 P C 1.224 178.516 177.300 -0.013 0.000 1.175 351 P CA 1.625 64.709 63.100 -0.026 0.000 0.761 351 P CB 1.004 32.682 31.700 -0.037 0.000 0.794 352 G N 2.329 111.118 108.800 -0.019 0.000 2.284 352 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.247 352 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.247 352 G C 0.043 174.925 174.900 -0.031 0.000 1.012 352 G CA 0.301 45.392 45.100 -0.015 0.000 0.618 352 G HN 0.598 nan 8.290 nan 0.000 0.521 353 K N -0.388 119.981 120.400 -0.051 0.000 2.221 353 K HA 0.808 5.128 4.320 -0.001 0.000 0.243 353 K C -0.372 176.104 176.600 -0.206 0.000 0.968 353 K CA -0.813 55.411 56.287 -0.104 0.000 0.846 353 K CB 1.947 34.395 32.500 -0.087 0.000 1.141 353 K HN 0.088 nan 8.250 nan 0.000 0.434 354 L N 3.283 124.320 121.223 -0.310 0.000 2.324 354 L HA 0.358 4.697 4.340 -0.001 0.000 0.274 354 L C -0.626 175.898 176.870 -0.576 0.000 1.012 354 L CA -0.718 53.785 54.840 -0.562 0.000 0.859 354 L CB 0.924 42.463 42.059 -0.868 0.000 1.224 354 L HN 0.476 nan 8.230 nan 0.000 0.429 355 I N 3.326 123.602 120.570 -0.491 0.000 2.268 355 I HA -0.009 4.161 4.170 -0.001 0.000 0.298 355 I C 1.020 176.943 176.117 -0.324 0.000 1.185 355 I CA 0.353 61.431 61.300 -0.370 0.000 1.548 355 I CB -0.785 36.974 38.000 -0.401 0.000 1.492 355 I HN 0.568 nan 8.210 nan 0.000 0.711 356 F N 2.899 122.748 119.950 -0.168 0.000 2.134 356 F HA -0.002 4.524 4.527 -0.001 0.000 0.299 356 F C 1.433 177.189 175.800 -0.072 0.000 1.097 356 F CA 1.068 58.999 58.000 -0.115 0.000 1.264 356 F CB 0.074 39.003 39.000 -0.117 0.000 1.001 356 F HN 0.506 nan 8.300 nan 0.000 0.479 357 A N -1.899 120.985 122.820 0.108 0.000 2.612 357 A HA 0.486 4.805 4.320 -0.001 0.000 0.293 357 A C -2.138 175.449 177.584 0.006 0.000 1.075 357 A CA -1.090 50.978 52.037 0.053 0.000 0.680 357 A CB 0.342 19.395 19.000 0.087 0.000 1.279 357 A HN -0.159 nan 8.150 nan 0.000 0.411 358 P HA -0.149 nan 4.420 nan 0.000 0.216 358 P C 0.352 177.652 177.300 -0.001 0.000 1.150 358 P CA 1.970 65.042 63.100 -0.047 0.000 0.843 358 P CB 0.096 31.763 31.700 -0.056 0.000 0.787 359 D N -1.564 118.858 120.400 0.036 0.000 2.427 359 D HA 0.114 4.754 4.640 -0.001 0.000 0.224 359 D C 0.043 176.434 176.300 0.150 0.000 1.157 359 D CA -0.159 53.884 54.000 0.071 0.000 0.828 359 D CB -0.334 40.498 40.800 0.054 0.000 0.974 359 D HN 0.078 nan 8.370 nan 0.000 0.498 360 L N 0.577 121.889 121.223 0.148 0.000 2.440 360 L HA 0.321 4.661 4.340 -0.001 0.000 0.261 360 L C -1.848 175.096 176.870 0.123 0.000 1.382 360 L CA -0.822 54.134 54.840 0.193 0.000 0.871 360 L CB 1.259 43.408 42.059 0.150 0.000 1.052 360 L HN -0.176 nan 8.230 nan 0.000 0.509 361 V N 4.310 124.285 119.914 0.101 0.000 2.417 361 V HA 0.597 4.717 4.120 -0.001 0.000 0.291 361 V C 0.007 176.105 176.094 0.007 0.000 1.024 361 V CA -0.485 61.833 62.300 0.029 0.000 0.861 361 V CB 1.770 33.584 31.823 -0.015 0.000 0.985 361 V HN 0.477 nan 8.190 nan 0.000 0.436 362 L N 3.667 124.883 121.223 -0.012 0.000 2.354 362 L HA 0.682 5.021 4.340 -0.001 0.000 0.269 362 L C -0.534 176.331 176.870 -0.009 0.000 1.005 362 L CA -0.749 54.080 54.840 -0.018 0.000 0.819 362 L CB 2.198 44.255 42.059 -0.004 0.000 1.311 362 L HN 0.508 nan 8.230 nan 0.000 0.423 363 D N 0.244 120.679 120.400 0.060 0.000 2.529 363 D HA 0.282 4.922 4.640 -0.001 0.000 0.273 363 D C 0.674 177.071 176.300 0.161 0.000 1.197 363 D CA -0.572 53.470 54.000 0.071 0.000 1.070 363 D CB 1.394 42.236 40.800 0.070 0.000 1.134 363 D HN 0.393 nan 8.370 nan 0.000 0.590 364 R N -0.087 120.498 120.500 0.142 0.000 2.153 364 R HA -0.046 4.293 4.340 -0.001 0.000 0.218 364 R C 0.798 177.182 176.300 0.140 0.000 1.072 364 R CA 0.762 56.976 56.100 0.190 0.000 0.990 364 R CB 0.195 30.566 30.300 0.119 0.000 0.889 364 R HN 0.377 nan 8.270 nan 0.000 0.452 365 D N 0.445 120.905 120.400 0.100 0.000 2.224 365 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 365 D C 1.248 177.592 176.300 0.075 0.000 0.965 365 D CA 1.022 55.064 54.000 0.071 0.000 0.852 365 D CB 0.130 40.965 40.800 0.059 0.000 0.947 365 D HN 0.413 nan 8.370 nan 0.000 0.494 366 E N 0.356 120.621 120.200 0.109 0.000 2.216 366 E HA -0.000 4.349 4.350 -0.001 0.000 0.192 366 E C 2.025 178.670 176.600 0.075 0.000 0.988 366 E CA 0.488 56.952 56.400 0.107 0.000 0.834 366 E CB -0.017 29.756 29.700 0.122 0.000 0.772 366 E HN 0.172 nan 8.360 nan 0.000 0.479 367 G N 1.400 110.253 108.800 0.088 0.000 2.848 367 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.208 367 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.208 367 G C 1.338 176.112 174.900 -0.209 0.000 1.152 367 G CA -0.000 44.966 45.100 -0.224 0.000 0.789 367 G HN 0.065 nan 8.290 nan 0.000 0.531 368 K N 0.244 120.604 120.400 -0.068 0.000 2.116 368 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 368 K C 2.753 179.330 176.600 -0.039 0.000 1.052 368 K CA 1.222 57.480 56.287 -0.048 0.000 0.952 368 K CB -0.424 32.072 32.500 -0.006 0.000 0.729 368 K HN 0.511 nan 8.250 nan 0.000 0.446 369 C N 0.327 119.616 119.300 -0.019 0.000 2.403 369 C HA -0.022 4.437 4.460 -0.001 0.000 0.279 369 C C 1.263 176.244 174.990 -0.014 0.000 1.269 369 C CA -0.421 58.596 59.018 -0.002 0.000 1.774 369 C CB -0.924 26.830 27.740 0.024 0.000 1.993 369 C HN -0.051 nan 8.230 nan 0.000 0.496 370 V N 2.404 122.289 119.914 -0.047 0.000 2.370 370 V HA 0.291 4.411 4.120 -0.001 0.000 0.279 370 V C 0.175 176.250 176.094 -0.032 0.000 1.029 370 V CA -0.202 62.078 62.300 -0.034 0.000 0.870 370 V CB 1.100 32.891 31.823 -0.053 0.000 0.984 370 V HN 0.514 nan 8.190 nan 0.000 0.451 371 E N 3.628 123.840 120.200 0.020 0.000 2.415 371 E HA 0.328 4.677 4.350 -0.001 0.000 0.263 371 E C 1.289 177.963 176.600 0.123 0.000 0.995 371 E CA 0.943 57.363 56.400 0.033 0.000 0.915 371 E CB 0.470 30.182 29.700 0.018 0.000 0.951 371 E HN 1.002 nan 8.360 nan 0.000 0.449 372 G N 4.694 113.535 108.800 0.069 0.000 2.225 372 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 372 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 372 G C 0.766 175.645 174.900 -0.036 0.000 0.988 372 G CA 0.266 45.445 45.100 0.132 0.000 0.625 372 G HN 0.562 nan 8.290 nan 0.000 0.527 373 I N 0.251 120.682 120.570 -0.230 0.000 2.480 373 I HA 0.104 4.273 4.170 -0.001 0.000 0.251 373 I C 2.630 178.428 176.117 -0.531 0.000 1.124 373 I CA 1.376 62.345 61.300 -0.552 0.000 1.444 373 I CB -0.811 36.759 38.000 -0.716 0.000 1.098 373 I HN 0.294 nan 8.210 nan 0.000 0.428 374 L N 1.389 122.407 121.223 -0.342 0.000 2.127 374 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 374 L C 2.430 179.266 176.870 -0.056 0.000 1.089 374 L CA 1.866 56.591 54.840 -0.191 0.000 0.757 374 L CB -0.719 41.285 42.059 -0.091 0.000 0.899 374 L HN 0.293 nan 8.230 nan 0.000 0.434 375 E N -0.344 119.825 120.200 -0.051 0.000 2.031 375 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 375 E C 2.241 178.871 176.600 0.051 0.000 0.994 375 E CA 1.838 58.245 56.400 0.012 0.000 0.800 375 E CB -0.239 29.470 29.700 0.015 0.000 0.752 375 E HN 0.630 nan 8.360 nan 0.000 0.447 376 I N 0.431 121.016 120.570 0.024 0.000 2.226 376 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 376 I C 2.184 178.464 176.117 0.271 0.000 1.100 376 I CA 0.732 62.096 61.300 0.105 0.000 1.374 376 I CB -0.328 37.699 38.000 0.046 0.000 1.057 376 I HN 0.135 nan 8.210 nan 0.000 0.413 377 F N 1.379 121.340 119.950 0.018 0.000 2.134 377 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 377 F C 2.340 178.156 175.800 0.027 0.000 1.097 377 F CA 1.222 59.245 58.000 0.039 0.000 1.264 377 F CB -1.128 37.895 39.000 0.039 0.000 1.001 377 F HN 0.134 nan 8.300 nan 0.000 0.479 378 D N -0.384 120.151 120.400 0.224 0.000 2.149 378 D HA -0.192 4.448 4.640 -0.001 0.000 0.198 378 D C 2.466 178.828 176.300 0.102 0.000 0.990 378 D CA 1.121 55.197 54.000 0.127 0.000 0.839 378 D CB -0.363 40.490 40.800 0.088 0.000 0.948 378 D HN 0.235 nan 8.370 nan 0.000 0.460 379 M N -0.276 119.394 119.600 0.117 0.000 2.132 379 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 379 M C 2.181 178.545 176.300 0.107 0.000 1.065 379 M CA 0.963 56.330 55.300 0.111 0.000 1.122 379 M CB -0.102 32.583 32.600 0.142 0.000 1.365 379 M HN 0.012 nan 8.290 nan 0.000 0.411 380 L N -0.287 121.002 121.223 0.109 0.000 2.093 380 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 380 L C 2.296 179.183 176.870 0.028 0.000 1.085 380 L CA 0.998 55.877 54.840 0.066 0.000 0.755 380 L CB -0.581 41.492 42.059 0.023 0.000 0.904 380 L HN 0.317 nan 8.230 nan 0.000 0.435 381 L N -0.460 120.776 121.223 0.023 0.000 2.093 381 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 381 L C 2.864 179.746 176.870 0.019 0.000 1.085 381 L CA 1.047 55.888 54.840 0.001 0.000 0.755 381 L CB -0.596 41.470 42.059 0.011 0.000 0.904 381 L HN 0.229 nan 8.230 nan 0.000 0.435 382 A N -0.488 122.353 122.820 0.036 0.000 1.877 382 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 382 A C 2.337 179.929 177.584 0.014 0.000 1.186 382 A CA 2.301 54.354 52.037 0.027 0.000 0.620 382 A CB -0.871 18.151 19.000 0.038 0.000 0.822 382 A HN 0.377 nan 8.150 nan 0.000 0.443 383 T N -0.458 114.118 114.554 0.037 0.000 2.857 383 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 383 T C 1.956 176.686 174.700 0.050 0.000 1.048 383 T CA 1.755 63.845 62.100 -0.017 0.000 1.139 383 T CB -0.434 68.477 68.868 0.071 0.000 0.874 383 T HN 0.519 nan 8.240 nan 0.000 0.455 384 T N 1.507 116.139 114.554 0.131 0.000 2.777 384 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 384 T C 2.310 177.080 174.700 0.117 0.000 1.040 384 T CA 1.420 63.630 62.100 0.183 0.000 1.141 384 T CB -0.416 68.480 68.868 0.046 0.000 0.868 384 T HN 0.398 nan 8.240 nan 0.000 0.444 385 S N 0.707 116.431 115.700 0.039 0.000 2.382 385 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 385 S C 2.192 176.789 174.600 -0.005 0.000 1.027 385 S CA 1.194 59.400 58.200 0.011 0.000 0.991 385 S CB -0.184 63.014 63.200 -0.004 0.000 0.823 385 S HN 0.233 nan 8.310 nan 0.000 0.469 386 R N 0.414 120.876 120.500 -0.063 0.000 2.075 386 R HA 0.090 4.430 4.340 -0.001 0.000 0.232 386 R C 1.715 177.943 176.300 -0.121 0.000 1.126 386 R CA 1.760 57.768 56.100 -0.153 0.000 0.963 386 R CB -1.287 28.826 30.300 -0.311 0.000 0.858 386 R HN 0.497 nan 8.270 nan 0.000 0.435 387 F N 0.421 120.372 119.950 0.001 0.000 2.234 387 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 387 F C 2.426 178.241 175.800 0.025 0.000 1.087 387 F CA 1.437 59.453 58.000 0.028 0.000 1.340 387 F CB -0.428 38.611 39.000 0.064 0.000 1.031 387 F HN 0.082 nan 8.300 nan 0.000 0.500 388 R N 1.233 121.840 120.500 0.177 0.000 2.115 388 R HA -0.165 4.175 4.340 -0.001 0.000 0.230 388 R C 1.982 178.310 176.300 0.047 0.000 1.111 388 R CA 1.800 57.947 56.100 0.079 0.000 0.976 388 R CB -0.330 29.985 30.300 0.025 0.000 0.870 388 R HN 0.502 nan 8.270 nan 0.000 0.445 389 E N -0.017 120.202 120.200 0.032 0.000 2.371 389 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 389 E C 1.655 178.269 176.600 0.024 0.000 1.012 389 E CA 0.447 56.855 56.400 0.013 0.000 0.860 389 E CB -0.018 29.678 29.700 -0.007 0.000 0.811 389 E HN 0.384 nan 8.360 nan 0.000 0.502 390 L N 0.643 121.896 121.223 0.051 0.000 2.567 390 L HA 0.139 4.479 4.340 -0.001 0.000 0.225 390 L C 0.238 177.159 176.870 0.085 0.000 1.119 390 L CA 0.037 54.914 54.840 0.062 0.000 0.871 390 L CB -0.137 41.972 42.059 0.085 0.000 1.036 390 L HN 0.012 nan 8.230 nan 0.000 0.459 391 K N 1.006 121.463 120.400 0.095 0.000 3.239 391 K HA -0.192 4.127 4.320 -0.001 0.000 0.270 391 K C -0.121 176.570 176.600 0.152 0.000 1.049 391 K CA 0.059 56.404 56.287 0.097 0.000 0.769 391 K CB -1.592 30.943 32.500 0.059 0.000 1.305 391 K HN 0.079 nan 8.250 nan 0.000 0.469 392 L N 1.795 123.151 121.223 0.222 0.000 2.640 392 L HA -0.118 4.222 4.340 -0.001 0.000 0.280 392 L C 0.501 177.562 176.870 0.319 0.000 1.229 392 L CA 1.257 56.256 54.840 0.265 0.000 0.919 392 L CB 0.394 42.637 42.059 0.306 0.000 1.168 392 L HN 0.113 nan 8.230 nan 0.000 0.496 393 Q N 4.151 124.065 119.800 0.189 0.000 2.230 393 Q HA 0.067 4.407 4.340 -0.001 0.000 0.248 393 Q C 0.949 176.969 176.000 0.033 0.000 0.915 393 Q CA -0.145 55.763 55.803 0.175 0.000 0.900 393 Q CB 0.997 29.786 28.738 0.085 0.000 1.229 393 Q HN 0.798 nan 8.270 nan 0.000 0.439 394 H N 2.488 121.504 119.070 -0.089 0.000 2.319 394 H HA -0.155 4.400 4.556 -0.001 0.000 0.297 394 H C 0.992 176.158 175.328 -0.270 0.000 1.097 394 H CA 1.954 57.727 56.048 -0.459 0.000 1.285 394 H CB 0.635 30.354 29.762 -0.072 0.000 1.368 394 H HN 0.459 nan 8.280 nan 0.000 0.495 395 K N 0.209 120.517 120.400 -0.153 0.000 2.147 395 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 395 K C 2.163 178.668 176.600 -0.157 0.000 1.049 395 K CA 1.579 57.762 56.287 -0.172 0.000 0.936 395 K CB 0.019 32.500 32.500 -0.031 0.000 0.722 395 K HN 0.550 nan 8.250 nan 0.000 0.446 396 E N -0.066 120.067 120.200 -0.112 0.000 2.072 396 E HA -0.215 4.135 4.350 -0.001 0.000 0.191 396 E C 1.867 178.382 176.600 -0.141 0.000 0.985 396 E CA 1.035 57.387 56.400 -0.079 0.000 0.801 396 E CB -0.220 29.470 29.700 -0.016 0.000 0.750 396 E HN 0.341 nan 8.360 nan 0.000 0.452 397 Y N 2.041 122.110 120.300 -0.386 0.000 2.165 397 Y HA -0.242 4.307 4.550 -0.000 0.000 0.286 397 Y C 1.849 177.516 175.900 -0.388 0.000 1.155 397 Y CA 1.417 59.220 58.100 -0.495 0.000 1.164 397 Y CB -0.399 37.479 38.460 -0.971 0.000 0.978 397 Y HN -0.068 nan 8.280 nan 0.000 0.513 398 L N -0.910 119.902 121.223 -0.684 0.000 2.012 398 L HA -0.306 4.034 4.340 -0.001 0.000 0.210 398 L C 2.678 179.346 176.870 -0.336 0.000 1.073 398 L CA 1.603 56.075 54.840 -0.612 0.000 0.748 398 L CB -1.121 40.688 42.059 -0.416 0.000 0.891 398 L HN 0.349 nan 8.230 nan 0.000 0.431 399 C N -1.071 118.101 119.300 -0.214 0.000 2.453 399 C HA -0.104 4.356 4.460 -0.001 0.000 0.277 399 C C 2.842 177.775 174.990 -0.096 0.000 1.262 399 C CA 0.279 59.232 59.018 -0.109 0.000 1.718 399 C CB -0.569 27.140 27.740 -0.051 0.000 2.031 399 C HN 0.338 nan 8.230 nan 0.000 0.480 400 V N 1.465 121.309 119.914 -0.116 0.000 2.282 400 V HA -0.281 3.838 4.120 -0.001 0.000 0.249 400 V C 2.624 178.668 176.094 -0.083 0.000 1.057 400 V CA 2.180 64.439 62.300 -0.069 0.000 1.032 400 V CB -0.740 31.051 31.823 -0.055 0.000 0.645 400 V HN 0.563 nan 8.190 nan 0.000 0.447 401 K N -0.031 120.242 120.400 -0.213 0.000 2.097 401 K HA -0.183 4.136 4.320 -0.001 0.000 0.206 401 K C 2.161 178.798 176.600 0.061 0.000 1.049 401 K CA 1.566 57.744 56.287 -0.182 0.000 0.933 401 K CB -0.243 31.959 32.500 -0.496 0.000 0.717 401 K HN 0.458 nan 8.250 nan 0.000 0.442 402 A N 1.118 123.990 122.820 0.087 0.000 1.898 402 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 402 A C 2.113 179.739 177.584 0.068 0.000 1.181 402 A CA 1.355 53.477 52.037 0.143 0.000 0.620 402 A CB -0.389 18.621 19.000 0.017 0.000 0.819 402 A HN 0.298 nan 8.150 nan 0.000 0.442 403 M N -0.528 119.091 119.600 0.033 0.000 2.202 403 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 403 M C 1.978 178.314 176.300 0.060 0.000 1.063 403 M CA 1.349 56.670 55.300 0.035 0.000 1.097 403 M CB -0.522 32.094 32.600 0.026 0.000 1.382 403 M HN 0.406 nan 8.290 nan 0.000 0.413 404 I N -0.001 120.612 120.570 0.072 0.000 2.226 404 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 404 I C 2.425 178.605 176.117 0.105 0.000 1.100 404 I CA 0.962 62.312 61.300 0.083 0.000 1.374 404 I CB -0.399 37.644 38.000 0.072 0.000 1.057 404 I HN 0.298 nan 8.210 nan 0.000 0.413 405 L N 1.017 122.327 121.223 0.146 0.000 1.994 405 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 405 L C 2.216 179.154 176.870 0.113 0.000 1.071 405 L CA 1.912 56.840 54.840 0.146 0.000 0.745 405 L CB -0.487 41.650 42.059 0.129 0.000 0.892 405 L HN 0.110 nan 8.230 nan 0.000 0.431 406 L N -0.160 121.114 121.223 0.085 0.000 2.376 406 L HA -0.090 4.249 4.340 -0.001 0.000 0.219 406 L C 1.956 178.873 176.870 0.078 0.000 1.133 406 L CA 1.175 56.067 54.840 0.086 0.000 0.816 406 L CB -0.616 41.476 42.059 0.055 0.000 0.933 406 L HN 0.541 nan 8.230 nan 0.000 0.449 407 N N -0.462 118.282 118.700 0.074 0.000 2.184 407 N HA -0.034 4.705 4.740 -0.001 0.000 0.206 407 N C 1.576 177.131 175.510 0.074 0.000 1.151 407 N CA 0.540 53.632 53.050 0.071 0.000 0.878 407 N CB 0.473 38.997 38.487 0.063 0.000 1.014 407 N HN 0.264 nan 8.380 nan 0.000 0.512 408 S N 0.389 116.135 115.700 0.076 0.000 2.459 408 S HA -0.095 4.374 4.470 -0.001 0.000 0.204 408 S C 1.047 175.684 174.600 0.061 0.000 1.102 408 S CA 0.432 58.673 58.200 0.069 0.000 1.258 408 S CB -0.978 62.267 63.200 0.075 0.000 1.033 408 S HN 0.202 nan 8.310 nan 0.000 0.398 409 S N 2.277 118.006 115.700 0.048 0.000 2.558 409 S HA 0.161 4.631 4.470 -0.001 0.000 0.291 409 S C 0.292 174.922 174.600 0.051 0.000 1.306 409 S CA -0.405 57.807 58.200 0.021 0.000 1.056 409 S CB -0.543 62.638 63.200 -0.033 0.000 0.836 409 S HN 0.394 nan 8.310 nan 0.000 0.504 410 M N 6.137 125.779 119.600 0.070 0.000 2.188 410 M HA 0.190 4.669 4.480 -0.001 0.000 0.354 410 M C 0.369 176.799 176.300 0.217 0.000 1.342 410 M CA -0.094 55.354 55.300 0.247 0.000 1.117 410 M CB -1.186 31.637 32.600 0.372 0.000 1.670 410 M HN 0.850 nan 8.290 nan 0.000 0.466 421 D N 0.483 120.886 120.400 0.004 0.000 2.097 421 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 421 D C 1.994 178.293 176.300 -0.001 0.000 0.989 421 D CA 2.264 56.262 54.000 -0.004 0.000 0.827 421 D CB 0.198 40.992 40.800 -0.010 0.000 0.966 421 D HN 0.347 nan 8.370 nan 0.000 0.456 422 S N -1.246 114.457 115.700 0.005 0.000 2.357 422 S HA -0.134 4.336 4.470 -0.001 0.000 0.221 422 S C 2.044 176.654 174.600 0.017 0.000 1.031 422 S CA 1.493 59.695 58.200 0.003 0.000 0.982 422 S CB -0.664 62.540 63.200 0.007 0.000 0.853 422 S HN 0.277 nan 8.310 nan 0.000 0.458 423 S N 0.761 116.482 115.700 0.036 0.000 2.365 423 S HA -0.132 4.338 4.470 -0.001 0.000 0.225 423 S C 2.025 176.655 174.600 0.050 0.000 1.039 423 S CA 1.566 59.798 58.200 0.053 0.000 1.033 423 S CB -0.353 62.889 63.200 0.069 0.000 0.887 423 S HN 0.563 nan 8.310 nan 0.000 0.447 424 R N 0.751 121.273 120.500 0.038 0.000 2.096 424 R HA 0.056 4.396 4.340 -0.001 0.000 0.235 424 R C 2.485 178.823 176.300 0.064 0.000 1.127 424 R CA 1.296 57.420 56.100 0.040 0.000 0.968 424 R CB -0.071 30.236 30.300 0.011 0.000 0.861 424 R HN 0.314 nan 8.270 nan 0.000 0.440 425 K N 0.304 120.735 120.400 0.051 0.000 2.097 425 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 425 K C 1.959 178.618 176.600 0.098 0.000 1.050 425 K CA 0.810 57.146 56.287 0.082 0.000 0.938 425 K CB -0.318 32.202 32.500 0.034 0.000 0.718 425 K HN 0.129 nan 8.250 nan 0.000 0.442 426 L N 1.394 122.654 121.223 0.061 0.000 1.976 426 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 426 L C 2.310 179.218 176.870 0.064 0.000 1.071 426 L CA 2.051 56.923 54.840 0.053 0.000 0.746 426 L CB -0.953 41.135 42.059 0.047 0.000 0.890 426 L HN 0.138 nan 8.230 nan 0.000 0.432 427 A N -1.336 121.529 122.820 0.075 0.000 1.908 427 A HA -0.338 3.981 4.320 -0.001 0.000 0.218 427 A C 2.317 179.949 177.584 0.080 0.000 1.181 427 A CA 2.025 54.104 52.037 0.071 0.000 0.627 427 A CB -1.186 17.858 19.000 0.073 0.000 0.818 427 A HN 0.781 nan 8.150 nan 0.000 0.445 428 H N -0.571 118.505 119.070 0.010 0.000 2.353 428 H HA 0.019 4.575 4.556 -0.001 0.000 0.300 428 H C 1.755 177.084 175.328 0.001 0.000 1.090 428 H CA 1.809 57.859 56.048 0.003 0.000 1.327 428 H CB -0.243 29.518 29.762 -0.002 0.000 1.383 428 H HN 0.357 nan 8.280 nan 0.000 0.508 429 L N -0.629 120.549 121.223 -0.076 0.000 2.072 429 L HA -0.093 4.247 4.340 -0.001 0.000 0.205 429 L C 2.214 179.028 176.870 -0.093 0.000 1.079 429 L CA 0.976 55.744 54.840 -0.120 0.000 0.752 429 L CB -0.219 41.833 42.059 -0.011 0.000 0.906 429 L HN 0.363 nan 8.230 nan 0.000 0.436 430 L N 0.003 121.206 121.223 -0.034 0.000 2.046 430 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 430 L C 2.156 179.006 176.870 -0.034 0.000 1.077 430 L CA 1.818 56.650 54.840 -0.015 0.000 0.747 430 L CB -1.038 41.032 42.059 0.019 0.000 0.896 430 L HN 0.314 nan 8.230 nan 0.000 0.432 431 N N -0.261 118.410 118.700 -0.048 0.000 2.084 431 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 431 N C 1.804 177.266 175.510 -0.081 0.000 1.030 431 N CA 1.482 54.505 53.050 -0.046 0.000 0.849 431 N CB 0.024 38.492 38.487 -0.031 0.000 1.012 431 N HN 0.513 nan 8.380 nan 0.000 0.423 432 A N 0.887 123.611 122.820 -0.161 0.000 1.883 432 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 432 A C 2.461 179.987 177.584 -0.097 0.000 1.186 432 A CA 1.645 53.583 52.037 -0.165 0.000 0.624 432 A CB -0.838 18.013 19.000 -0.249 0.000 0.822 432 A HN 0.222 nan 8.150 nan 0.000 0.444 433 V N -0.430 119.436 119.914 -0.079 0.000 2.453 433 V HA -0.183 3.937 4.120 -0.001 0.000 0.247 433 V C 2.676 178.759 176.094 -0.018 0.000 1.048 433 V CA 2.272 64.542 62.300 -0.049 0.000 1.049 433 V CB -1.243 30.553 31.823 -0.045 0.000 0.672 433 V HN 0.609 nan 8.190 nan 0.000 0.457 434 T N -0.424 114.122 114.554 -0.013 0.000 2.708 434 T HA -0.238 4.112 4.350 -0.001 0.000 0.266 434 T C 1.847 176.561 174.700 0.023 0.000 1.037 434 T CA 1.758 63.864 62.100 0.008 0.000 1.146 434 T CB -0.418 68.456 68.868 0.010 0.000 0.865 434 T HN 0.526 nan 8.240 nan 0.000 0.435 435 D N 1.026 121.433 120.400 0.011 0.000 2.218 435 D HA -0.070 4.570 4.640 -0.001 0.000 0.204 435 D C 2.173 178.514 176.300 0.069 0.000 0.976 435 D CA 1.079 55.097 54.000 0.031 0.000 0.853 435 D CB -0.032 40.766 40.800 -0.003 0.000 0.939 435 D HN 0.403 nan 8.370 nan 0.000 0.481 436 A N 0.570 123.417 122.820 0.045 0.000 1.929 436 A HA -0.080 4.239 4.320 -0.001 0.000 0.216 436 A C 2.166 179.860 177.584 0.184 0.000 1.176 436 A CA 0.710 52.804 52.037 0.094 0.000 0.628 436 A CB -0.573 18.436 19.000 0.014 0.000 0.816 436 A HN 0.330 nan 8.150 nan 0.000 0.444 437 L N 0.082 121.363 121.223 0.097 0.000 2.093 437 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 437 L C 2.279 179.199 176.870 0.083 0.000 1.085 437 L CA 1.784 56.670 54.840 0.076 0.000 0.755 437 L CB -0.517 41.565 42.059 0.038 0.000 0.904 437 L HN 0.136 nan 8.230 nan 0.000 0.435 438 V N -1.047 118.923 119.914 0.094 0.000 2.295 438 V HA -0.309 3.810 4.120 -0.001 0.000 0.246 438 V C 2.182 178.336 176.094 0.100 0.000 1.049 438 V CA 2.155 64.503 62.300 0.080 0.000 1.024 438 V CB -1.155 30.717 31.823 0.081 0.000 0.648 438 V HN 0.788 nan 8.190 nan 0.000 0.447 439 W N 0.770 122.062 121.300 -0.014 0.000 2.333 439 W HA -0.231 4.429 4.660 -0.001 0.000 0.316 439 W C 2.309 178.821 176.519 -0.012 0.000 1.215 439 W CA 2.377 59.714 57.345 -0.013 0.000 1.278 439 W CB -0.630 28.819 29.460 -0.018 0.000 1.154 439 W HN 0.050 nan 8.180 nan 0.000 0.486 440 V N 1.542 121.401 119.914 -0.092 0.000 2.282 440 V HA -0.369 3.751 4.120 -0.001 0.000 0.249 440 V C 2.278 178.187 176.094 -0.309 0.000 1.057 440 V CA 2.324 64.421 62.300 -0.338 0.000 1.032 440 V CB -0.982 30.812 31.823 -0.049 0.000 0.645 440 V HN 0.281 nan 8.190 nan 0.000 0.447 441 I N 0.276 120.753 120.570 -0.155 0.000 2.286 441 I HA -0.219 3.951 4.170 -0.001 0.000 0.248 441 I C 2.657 178.681 176.117 -0.155 0.000 1.115 441 I CA 1.357 62.589 61.300 -0.114 0.000 1.392 441 I CB -0.619 37.353 38.000 -0.046 0.000 1.065 441 I HN 0.298 nan 8.210 nan 0.000 0.418 442 A N 0.843 123.549 122.820 -0.190 0.000 1.940 442 A HA -0.190 4.129 4.320 -0.001 0.000 0.219 442 A C 2.200 179.634 177.584 -0.250 0.000 1.176 442 A CA 1.456 53.383 52.037 -0.182 0.000 0.631 442 A CB -0.311 18.604 19.000 -0.142 0.000 0.814 442 A HN 0.220 nan 8.150 nan 0.000 0.446 443 K N 0.820 120.958 120.400 -0.437 0.000 2.362 443 K HA -0.063 4.256 4.320 -0.001 0.000 0.200 443 K C 2.040 178.498 176.600 -0.236 0.000 1.046 443 K CA 1.248 57.292 56.287 -0.404 0.000 0.952 443 K CB -0.633 31.470 32.500 -0.662 0.000 0.753 443 K HN 0.684 nan 8.250 nan 0.000 0.466 444 S N -0.003 115.580 115.700 -0.194 0.000 2.507 444 S HA -0.042 4.428 4.470 -0.001 0.000 0.235 444 S C 1.632 176.181 174.600 -0.085 0.000 0.988 444 S CA 1.020 59.150 58.200 -0.116 0.000 0.944 444 S CB -0.473 62.676 63.200 -0.086 0.000 0.762 444 S HN 0.433 nan 8.310 nan 0.000 0.526 445 G N 1.660 110.404 108.800 -0.094 0.000 2.189 445 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.267 445 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.267 445 G C 0.286 175.159 174.900 -0.045 0.000 0.975 445 G CA 0.511 45.573 45.100 -0.064 0.000 0.644 445 G HN 1.061 nan 8.290 nan 0.000 0.537 446 I N -0.796 119.748 120.570 -0.044 0.000 3.437 446 I HA 0.597 4.767 4.170 -0.001 0.000 0.274 446 I C 1.241 177.343 176.117 -0.025 0.000 1.215 446 I CA -0.050 61.232 61.300 -0.030 0.000 1.215 446 I CB 0.134 38.119 38.000 -0.026 0.000 1.441 446 I HN 0.238 nan 8.210 nan 0.000 0.677 447 S N 1.024 116.713 115.700 -0.018 0.000 2.569 447 S HA -0.052 4.417 4.470 -0.001 0.000 0.274 447 S C 1.296 175.888 174.600 -0.013 0.000 1.353 447 S CA 0.318 58.511 58.200 -0.013 0.000 1.023 447 S CB 0.785 63.979 63.200 -0.010 0.000 0.876 447 S HN 0.787 nan 8.310 nan 0.000 0.540 448 S N 1.167 116.862 115.700 -0.009 0.000 2.387 448 S HA -0.095 4.374 4.470 -0.001 0.000 0.226 448 S C 1.882 176.479 174.600 -0.005 0.000 1.026 448 S CA 1.307 59.502 58.200 -0.007 0.000 0.972 448 S CB -0.563 62.635 63.200 -0.003 0.000 0.814 448 S HN 0.785 nan 8.310 nan 0.000 0.477 449 Q N 0.456 120.254 119.800 -0.004 0.000 2.046 449 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 449 Q C 2.028 178.025 176.000 -0.004 0.000 0.975 449 Q CA 1.446 57.247 55.803 -0.003 0.000 0.836 449 Q CB -0.458 28.278 28.738 -0.003 0.000 0.896 449 Q HN 0.522 nan 8.270 nan 0.000 0.428 450 Q N 0.311 120.108 119.800 -0.007 0.000 2.170 450 Q HA -0.139 4.200 4.340 -0.001 0.000 0.203 450 Q C 2.009 178.005 176.000 -0.008 0.000 0.976 450 Q CA 1.172 56.971 55.803 -0.007 0.000 0.858 450 Q CB -0.079 28.653 28.738 -0.009 0.000 0.907 450 Q HN 0.535 nan 8.270 nan 0.000 0.433 451 Q N -0.384 119.409 119.800 -0.010 0.000 2.079 451 Q HA -0.068 4.272 4.340 -0.001 0.000 0.200 451 Q C 2.221 178.218 176.000 -0.004 0.000 0.974 451 Q CA 1.351 57.147 55.803 -0.012 0.000 0.840 451 Q CB 0.108 28.837 28.738 -0.016 0.000 0.898 451 Q HN 0.222 nan 8.270 nan 0.000 0.430 452 S N 0.446 116.145 115.700 -0.001 0.000 2.383 452 S HA -0.136 4.333 4.470 -0.001 0.000 0.227 452 S C 1.773 176.375 174.600 0.003 0.000 1.026 452 S CA 1.003 59.205 58.200 0.003 0.000 0.981 452 S CB -0.113 63.089 63.200 0.004 0.000 0.818 452 S HN 0.241 nan 8.310 nan 0.000 0.472 453 M N 1.587 121.187 119.600 -0.000 0.000 2.175 453 M HA 0.044 4.523 4.480 -0.001 0.000 0.264 453 M C 1.933 178.232 176.300 -0.001 0.000 1.063 453 M CA 1.356 56.655 55.300 -0.002 0.000 1.119 453 M CB -0.279 32.319 32.600 -0.004 0.000 1.377 453 M HN 0.082 nan 8.290 nan 0.000 0.415 454 R N -0.655 119.846 120.500 0.002 0.000 2.090 454 R HA -0.117 4.223 4.340 -0.001 0.000 0.228 454 R C 2.057 178.366 176.300 0.016 0.000 1.110 454 R CA 1.333 57.438 56.100 0.008 0.000 0.973 454 R CB -0.454 29.851 30.300 0.007 0.000 0.869 454 R HN 0.404 nan 8.270 nan 0.000 0.440 455 L N 0.672 121.903 121.223 0.014 0.000 2.017 455 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 455 L C 2.201 179.083 176.870 0.020 0.000 1.073 455 L CA 2.188 57.040 54.840 0.020 0.000 0.745 455 L CB -0.632 41.438 42.059 0.018 0.000 0.894 455 L HN 0.194 nan 8.230 nan 0.000 0.432 456 A N -0.477 122.349 122.820 0.011 0.000 1.898 456 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 456 A C 2.087 179.667 177.584 -0.006 0.000 1.181 456 A CA 1.740 53.780 52.037 0.005 0.000 0.620 456 A CB -0.789 18.212 19.000 0.002 0.000 0.819 456 A HN 0.615 nan 8.150 nan 0.000 0.442 457 N N 0.217 118.910 118.700 -0.013 0.000 2.166 457 N HA -0.104 4.636 4.740 -0.001 0.000 0.186 457 N C 1.684 177.169 175.510 -0.042 0.000 1.019 457 N CA 1.393 54.420 53.050 -0.039 0.000 0.856 457 N CB -0.444 38.022 38.487 -0.034 0.000 0.993 457 N HN 0.516 nan 8.380 nan 0.000 0.426 458 L N 0.623 121.857 121.223 0.019 0.000 2.072 458 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 458 L C 2.269 179.185 176.870 0.077 0.000 1.079 458 L CA 0.673 55.566 54.840 0.089 0.000 0.752 458 L CB -0.367 41.766 42.059 0.123 0.000 0.906 458 L HN 0.095 nan 8.230 nan 0.000 0.436 459 L N -0.958 120.292 121.223 0.044 0.000 2.141 459 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 459 L C 2.614 179.496 176.870 0.020 0.000 1.094 459 L CA 1.091 55.956 54.840 0.043 0.000 0.763 459 L CB -0.369 41.712 42.059 0.036 0.000 0.908 459 L HN 0.336 nan 8.230 nan 0.000 0.437 460 M N -0.440 119.149 119.600 -0.018 0.000 2.279 460 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 460 M C 2.119 178.349 176.300 -0.116 0.000 1.062 460 M CA 1.555 56.830 55.300 -0.041 0.000 1.099 460 M CB -0.265 32.298 32.600 -0.061 0.000 1.394 460 M HN 0.273 nan 8.290 nan 0.000 0.426 461 L N -0.136 120.968 121.223 -0.197 0.000 2.376 461 L HA -0.139 4.201 4.340 -0.001 0.000 0.219 461 L C 2.164 179.020 176.870 -0.023 0.000 1.133 461 L CA 0.421 55.062 54.840 -0.332 0.000 0.816 461 L CB -0.493 41.273 42.059 -0.488 0.000 0.933 461 L HN 0.357 nan 8.230 nan 0.000 0.449 462 L N -0.924 120.340 121.223 0.069 0.000 2.079 462 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 462 L C 2.655 179.607 176.870 0.137 0.000 1.081 462 L CA 1.073 55.985 54.840 0.121 0.000 0.752 462 L CB -0.544 41.574 42.059 0.098 0.000 0.896 462 L HN 0.240 nan 8.230 nan 0.000 0.433 463 S N -1.474 114.318 115.700 0.154 0.000 2.382 463 S HA -0.182 4.287 4.470 -0.001 0.000 0.228 463 S C 1.772 176.523 174.600 0.251 0.000 1.027 463 S CA 0.997 59.312 58.200 0.192 0.000 0.991 463 S CB -0.437 62.885 63.200 0.204 0.000 0.823 463 S HN 0.550 nan 8.310 nan 0.000 0.469 464 H N -0.023 119.070 119.070 0.039 0.000 2.389 464 H HA 0.019 4.575 4.556 -0.001 0.000 0.299 464 H C 2.179 177.569 175.328 0.104 0.000 1.081 464 H CA 1.265 57.340 56.048 0.045 0.000 1.345 464 H CB -0.108 29.642 29.762 -0.020 0.000 1.393 464 H HN 0.204 nan 8.280 nan 0.000 0.520 465 V N 1.150 121.208 119.914 0.240 0.000 2.343 465 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 465 V C 2.541 178.711 176.094 0.127 0.000 1.051 465 V CA 1.912 64.320 62.300 0.180 0.000 1.036 465 V CB -0.439 31.490 31.823 0.177 0.000 0.654 465 V HN 0.249 nan 8.190 nan 0.000 0.451 466 R N -0.408 120.167 120.500 0.125 0.000 2.096 466 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 466 R C 2.408 178.753 176.300 0.076 0.000 1.127 466 R CA 1.698 57.846 56.100 0.080 0.000 0.968 466 R CB -0.732 29.620 30.300 0.085 0.000 0.861 466 R HN 0.685 nan 8.270 nan 0.000 0.440 467 H N -0.345 118.742 119.070 0.029 0.000 2.326 467 H HA -0.006 4.550 4.556 -0.001 0.000 0.301 467 H C 1.520 176.852 175.328 0.007 0.000 1.081 467 H CA 1.793 57.844 56.048 0.005 0.000 1.334 467 H CB 0.024 29.771 29.762 -0.025 0.000 1.385 467 H HN 0.349 nan 8.280 nan 0.000 0.504 468 A N 0.077 122.963 122.820 0.109 0.000 1.930 468 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 468 A C 2.778 180.349 177.584 -0.023 0.000 1.175 468 A CA 1.651 53.723 52.037 0.058 0.000 0.627 468 A CB -0.884 18.185 19.000 0.115 0.000 0.815 468 A HN 0.507 nan 8.150 nan 0.000 0.443 469 S N 0.299 115.979 115.700 -0.034 0.000 2.353 469 S HA -0.251 4.219 4.470 -0.001 0.000 0.222 469 S C 1.840 176.364 174.600 -0.127 0.000 1.035 469 S CA 1.946 60.086 58.200 -0.100 0.000 1.025 469 S CB -0.711 62.422 63.200 -0.110 0.000 0.902 469 S HN 0.756 nan 8.310 nan 0.000 0.440 470 N N 0.329 118.955 118.700 -0.123 0.000 2.149 470 N HA -0.085 4.654 4.740 -0.001 0.000 0.188 470 N C 1.771 177.212 175.510 -0.117 0.000 1.019 470 N CA 1.149 54.125 53.050 -0.123 0.000 0.857 470 N CB -0.031 38.376 38.487 -0.135 0.000 0.997 470 N HN 0.295 nan 8.380 nan 0.000 0.426 471 K N 0.435 120.747 120.400 -0.148 0.000 2.103 471 K HA 0.009 4.329 4.320 -0.001 0.000 0.204 471 K C 2.110 178.703 176.600 -0.010 0.000 1.052 471 K CA 0.837 57.070 56.287 -0.090 0.000 0.945 471 K CB -0.611 31.824 32.500 -0.109 0.000 0.722 471 K HN 0.236 nan 8.250 nan 0.000 0.443 472 G N 0.745 109.532 108.800 -0.021 0.000 2.403 472 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 472 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 472 G C 1.604 176.526 174.900 0.037 0.000 1.154 472 G CA 0.298 45.404 45.100 0.010 0.000 0.784 472 G HN 0.150 nan 8.290 nan 0.000 0.538 473 M N -0.285 119.304 119.600 -0.018 0.000 2.254 473 M HA 0.083 4.563 4.480 -0.001 0.000 0.265 473 M C 2.385 178.721 176.300 0.061 0.000 1.066 473 M CA 0.993 56.304 55.300 0.018 0.000 1.123 473 M CB -0.003 32.570 32.600 -0.046 0.000 1.388 473 M HN 0.245 nan 8.290 nan 0.000 0.425 474 E N -0.183 120.039 120.200 0.038 0.000 2.058 474 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 474 E C 2.051 178.688 176.600 0.062 0.000 0.997 474 E CA 1.397 57.819 56.400 0.036 0.000 0.801 474 E CB -0.085 29.623 29.700 0.013 0.000 0.746 474 E HN 0.426 nan 8.360 nan 0.000 0.450 475 H N 0.020 119.087 119.070 -0.004 0.000 2.357 475 H HA -0.120 4.435 4.556 -0.001 0.000 0.301 475 H C 2.182 177.520 175.328 0.017 0.000 1.082 475 H CA 1.540 57.587 56.048 -0.001 0.000 1.342 475 H CB -0.163 29.593 29.762 -0.011 0.000 1.389 475 H HN 0.246 nan 8.280 nan 0.000 0.511 476 L N 0.825 122.193 121.223 0.242 0.000 2.046 476 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 476 L C 2.520 179.459 176.870 0.114 0.000 1.077 476 L CA 1.244 56.204 54.840 0.200 0.000 0.747 476 L CB -0.980 41.204 42.059 0.208 0.000 0.896 476 L HN 0.229 nan 8.230 nan 0.000 0.432 477 L N -0.228 121.049 121.223 0.091 0.000 2.046 477 L HA -0.263 4.077 4.340 -0.001 0.000 0.208 477 L C 2.510 179.387 176.870 0.011 0.000 1.077 477 L CA 1.867 56.742 54.840 0.058 0.000 0.747 477 L CB -0.643 41.449 42.059 0.054 0.000 0.896 477 L HN 0.532 nan 8.230 nan 0.000 0.432 478 N N -0.449 118.232 118.700 -0.032 0.000 2.120 478 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 478 N C 1.959 177.425 175.510 -0.074 0.000 1.024 478 N CA 1.124 54.128 53.050 -0.076 0.000 0.852 478 N CB 0.126 38.519 38.487 -0.156 0.000 1.003 478 N HN 0.201 nan 8.380 nan 0.000 0.424 479 M N 1.539 121.096 119.600 -0.072 0.000 2.086 479 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 479 M C 2.181 178.479 176.300 -0.004 0.000 1.067 479 M CA 1.266 56.547 55.300 -0.032 0.000 1.116 479 M CB -1.219 31.399 32.600 0.030 0.000 1.348 479 M HN 0.166 nan 8.290 nan 0.000 0.407 480 K N 0.023 120.432 120.400 0.016 0.000 2.020 480 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 480 K C 2.055 178.654 176.600 -0.002 0.000 1.050 480 K CA 2.011 58.306 56.287 0.013 0.000 0.929 480 K CB -0.162 32.356 32.500 0.031 0.000 0.714 480 K HN 0.360 nan 8.250 nan 0.000 0.443 481 C N 1.112 120.409 119.300 -0.005 0.000 2.403 481 C HA -0.075 4.385 4.460 -0.001 0.000 0.282 481 C C 2.175 177.155 174.990 -0.016 0.000 1.297 481 C CA 0.915 59.927 59.018 -0.010 0.000 1.785 481 C CB -0.656 27.077 27.740 -0.012 0.000 1.963 481 C HN 0.474 nan 8.230 nan 0.000 0.507 482 K N 0.221 120.608 120.400 -0.021 0.000 2.426 482 K HA 0.070 4.390 4.320 -0.001 0.000 0.193 482 K C 0.257 176.846 176.600 -0.018 0.000 1.028 482 K CA 0.130 56.404 56.287 -0.022 0.000 1.047 482 K CB -0.119 32.363 32.500 -0.029 0.000 0.821 482 K HN 0.437 nan 8.250 nan 0.000 0.513 483 N N -0.182 118.507 118.700 -0.018 0.000 2.735 483 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 483 N C 0.172 175.669 175.510 -0.021 0.000 1.083 483 N CA 0.492 53.529 53.050 -0.022 0.000 0.703 483 N CB -1.539 36.934 38.487 -0.024 0.000 1.005 483 N HN -0.022 nan 8.380 nan 0.000 0.550 484 V N -1.251 118.654 119.914 -0.014 0.000 3.354 484 V HA 0.073 4.192 4.120 -0.001 0.000 0.258 484 V C 0.869 176.963 176.094 0.000 0.000 1.159 484 V CA 1.005 63.302 62.300 -0.006 0.000 1.125 484 V CB 0.325 32.148 31.823 -0.000 0.000 0.774 484 V HN 0.378 nan 8.190 nan 0.000 0.464 485 V N -2.297 117.615 119.914 -0.003 0.000 2.555 485 V HA 0.606 4.726 4.120 -0.001 0.000 0.302 485 V C -2.794 173.260 176.094 -0.067 0.000 1.038 485 V CA -2.570 59.730 62.300 -0.000 0.000 0.887 485 V CB 1.187 33.036 31.823 0.044 0.000 0.991 485 V HN 0.096 nan 8.190 nan 0.000 0.434 486 P HA 0.227 nan 4.420 nan 0.000 0.235 486 P C -0.034 176.904 177.300 -0.604 0.000 1.765 486 P CA -0.046 62.846 63.100 -0.348 0.000 1.034 486 P CB 0.043 31.512 31.700 -0.386 0.000 1.984 487 V N 3.018 122.763 119.914 -0.281 0.000 2.584 487 V HA -0.140 3.980 4.120 -0.001 0.000 0.303 487 V C 0.438 176.361 176.094 -0.286 0.000 1.035 487 V CA 0.760 62.963 62.300 -0.161 0.000 1.172 487 V CB -0.941 30.854 31.823 -0.048 0.000 0.896 487 V HN 0.333 nan 8.190 nan 0.000 0.486 488 Y N 3.097 123.385 120.300 -0.020 0.000 2.376 488 Y HA 0.293 4.843 4.550 -0.001 0.000 0.325 488 Y C 1.248 177.120 175.900 -0.047 0.000 1.199 488 Y CA -1.186 56.897 58.100 -0.029 0.000 1.206 488 Y CB 0.337 38.779 38.460 -0.030 0.000 1.229 488 Y HN 0.609 nan 8.280 nan 0.000 0.480 489 D N 0.434 120.889 120.400 0.091 0.000 2.204 489 D HA -0.265 4.374 4.640 -0.001 0.000 0.189 489 D C 2.110 178.405 176.300 -0.008 0.000 1.006 489 D CA 1.776 55.791 54.000 0.025 0.000 0.855 489 D CB -0.188 40.623 40.800 0.019 0.000 0.946 489 D HN 0.596 nan 8.370 nan 0.000 0.448 490 L N -0.188 121.024 121.223 -0.017 0.000 1.994 490 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 490 L C 2.343 179.113 176.870 -0.166 0.000 1.071 490 L CA 0.983 55.770 54.840 -0.089 0.000 0.745 490 L CB -0.318 41.680 42.059 -0.101 0.000 0.892 490 L HN 0.134 nan 8.230 nan 0.000 0.431 491 L N -0.257 120.884 121.223 -0.138 0.000 2.127 491 L HA -0.237 4.103 4.340 -0.001 0.000 0.211 491 L C 2.247 179.010 176.870 -0.178 0.000 1.089 491 L CA 1.518 56.220 54.840 -0.230 0.000 0.757 491 L CB -0.545 41.492 42.059 -0.037 0.000 0.899 491 L HN 0.254 nan 8.230 nan 0.000 0.434 492 L N 0.347 121.529 121.223 -0.069 0.000 1.994 492 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 492 L C 2.544 179.380 176.870 -0.057 0.000 1.071 492 L CA 2.368 57.185 54.840 -0.038 0.000 0.745 492 L CB -0.992 41.056 42.059 -0.020 0.000 0.892 492 L HN 0.651 nan 8.230 nan 0.000 0.431 493 E N -1.533 118.619 120.200 -0.081 0.000 2.208 493 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 493 E C 1.874 178.412 176.600 -0.104 0.000 0.988 493 E CA 0.965 57.324 56.400 -0.069 0.000 0.828 493 E CB -0.418 29.247 29.700 -0.058 0.000 0.763 493 E HN 0.414 nan 8.360 nan 0.000 0.478 494 M N 0.659 120.113 119.600 -0.244 0.000 2.254 494 M HA 0.026 4.506 4.480 -0.001 0.000 0.265 494 M C 2.219 178.468 176.300 -0.085 0.000 1.066 494 M CA 0.933 55.987 55.300 -0.409 0.000 1.123 494 M CB -0.597 31.312 32.600 -1.153 0.000 1.388 494 M HN 0.246 nan 8.290 nan 0.000 0.425 495 L N 0.167 121.380 121.223 -0.017 0.000 2.023 495 L HA -0.198 4.142 4.340 -0.001 0.000 0.205 495 L C 2.265 179.230 176.870 0.158 0.000 1.073 495 L CA 0.986 55.959 54.840 0.222 0.000 0.745 495 L CB -0.420 41.740 42.059 0.167 0.000 0.900 495 L HN 0.304 nan 8.230 nan 0.000 0.435 496 N N 0.602 119.348 118.700 0.076 0.000 2.069 496 N HA -0.120 4.619 4.740 -0.001 0.000 0.191 496 N C 1.067 176.618 175.510 0.068 0.000 1.031 496 N CA 0.982 54.068 53.050 0.061 0.000 0.852 496 N CB -0.609 37.897 38.487 0.031 0.000 1.018 496 N HN 0.329 nan 8.380 nan 0.000 0.423 497 A N 0.000 122.858 122.820 0.063 0.000 2.254 497 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 497 A CA 0.000 52.075 52.037 0.064 0.000 0.836 497 A CB 0.000 19.039 19.000 0.066 0.000 0.831 497 A HN 0.000 nan 8.150 nan 0.000 0.486