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 3cx7_1_B DATA FIRST_RESID 307 DATA SEQUENCE LIIGPEEDYD PGXXXNESDI IFQDLEKLKS HPAYLVVFLR YILSQADPGP DATA SEQUENCE LLFYLCSEVY QQTNPKDSRS LGKDIWNIFL EKNAPLRVKI PEMLQAEIDL DATA SEQUENCE RLRNNEDPRN VLCEAQEAVM LEIQEQINDY RSKRTLGLGS LYGENDLLGL DATA SEQUENCE DGDPLRERQM AEKQLAALGD ILSKYEEDRS APMDFAVNTF MSHAGI 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 307 L HA 0.000 nan 4.340 nan 0.000 0.249 307 L C 0.000 176.871 176.870 0.002 0.000 1.165 307 L CA 0.000 54.842 54.840 0.003 0.000 0.813 307 L CB 0.000 42.062 42.059 0.004 0.000 0.961 308 I N 1.891 122.462 120.570 0.002 0.000 7.056 308 I HA -0.116 4.054 4.170 -0.000 0.000 0.177 308 I C 0.076 176.195 176.117 0.002 0.000 1.834 308 I CA -0.178 61.123 61.300 0.001 0.000 2.037 308 I CB -0.281 37.719 38.000 -0.001 0.000 3.588 308 I HN 0.454 nan 8.210 nan 0.000 0.169 309 I N 3.134 123.706 120.570 0.003 0.000 2.892 309 I HA 0.537 4.706 4.170 -0.000 0.000 0.287 309 I C 1.050 177.169 176.117 0.003 0.000 1.205 309 I CA 0.371 61.674 61.300 0.005 0.000 1.409 309 I CB 0.420 38.424 38.000 0.006 0.000 1.367 309 I HN 0.555 nan 8.210 nan 0.000 0.597 310 G N 3.253 112.056 108.800 0.006 0.000 2.437 310 G HA2 0.560 4.520 3.960 -0.000 0.000 0.319 310 G HA3 0.560 4.520 3.960 -0.000 0.000 0.319 310 G C -1.486 173.415 174.900 0.002 0.000 1.158 310 G CA -1.195 43.905 45.100 0.001 0.000 0.899 310 G HN 0.716 nan 8.290 nan 0.000 0.502 311 P HA 0.077 nan 4.420 nan 0.000 0.245 311 P C -0.074 177.228 177.300 0.004 0.000 1.206 311 P CA 0.607 63.706 63.100 -0.001 0.000 0.781 311 P CB 0.709 32.406 31.700 -0.006 0.000 0.994 312 E N 0.376 120.580 120.200 0.007 0.000 2.593 312 E HA 0.147 4.497 4.350 -0.000 0.000 0.232 312 E C -0.066 176.558 176.600 0.040 0.000 1.026 312 E CA -0.135 56.276 56.400 0.019 0.000 0.772 312 E CB 0.913 30.619 29.700 0.009 0.000 1.310 312 E HN 0.159 nan 8.360 nan 0.000 0.413 313 E N 1.109 121.333 120.200 0.040 0.000 2.502 313 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 313 E C 0.113 176.752 176.600 0.065 0.000 1.062 313 E CA 0.304 56.734 56.400 0.050 0.000 0.867 313 E CB 0.252 29.971 29.700 0.032 0.000 0.888 313 E HN 0.331 nan 8.360 nan 0.000 0.510 314 D N 0.630 121.073 120.400 0.072 0.000 2.538 314 D HA -0.023 4.617 4.640 -0.000 0.000 0.234 314 D C -0.805 175.558 176.300 0.105 0.000 1.191 314 D CA 0.096 54.136 54.000 0.067 0.000 0.828 314 D CB -0.109 40.719 40.800 0.046 0.000 0.981 314 D HN 0.148 nan 8.370 nan 0.000 0.490 315 Y N 1.784 122.083 120.300 -0.002 0.000 2.350 315 Y HA 0.248 4.797 4.550 -0.002 0.000 0.340 315 Y C -0.517 175.382 175.900 -0.002 0.000 1.006 315 Y CA -1.086 57.013 58.100 -0.002 0.000 1.166 315 Y CB 0.859 39.317 38.460 -0.003 0.000 1.168 315 Y HN -0.213 nan 8.280 nan 0.000 0.502 316 D N 7.251 127.269 120.400 -0.637 0.000 2.425 316 D HA 0.395 5.035 4.640 -0.000 0.000 0.240 316 D C -2.033 173.824 176.300 -0.739 0.000 1.080 316 D CA -2.182 51.517 54.000 -0.502 0.000 0.836 316 D CB 1.949 42.598 40.800 -0.252 0.000 1.125 316 D HN 0.353 nan 8.370 nan 0.000 0.525 317 P HA 0.144 nan 4.420 nan 0.000 0.221 317 P C 0.300 177.485 177.300 -0.193 0.000 1.145 317 P CA 0.929 63.835 63.100 -0.323 0.000 0.795 317 P CB -0.017 31.618 31.700 -0.108 0.000 0.775 323 E N -0.858 119.361 120.200 0.032 0.000 2.651 323 E HA 0.392 4.742 4.350 -0.000 0.000 0.213 323 E C -0.298 176.310 176.600 0.013 0.000 1.028 323 E CA -0.106 56.303 56.400 0.014 0.000 1.183 323 E CB -0.115 29.579 29.700 -0.011 0.000 1.188 323 E HN 0.527 nan 8.360 nan 0.000 0.444 324 S N 0.003 115.757 115.700 0.090 0.000 2.496 324 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 324 S C 1.529 176.238 174.600 0.182 0.000 0.996 324 S CA 0.275 58.572 58.200 0.162 0.000 0.927 324 S CB 0.102 63.509 63.200 0.345 0.000 0.774 324 S HN 0.417 nan 8.310 nan 0.000 0.524 325 D N 2.269 122.759 120.400 0.150 0.000 2.104 325 D HA -0.116 4.523 4.640 -0.000 0.000 0.194 325 D C 1.743 178.085 176.300 0.069 0.000 0.994 325 D CA 1.114 55.195 54.000 0.135 0.000 0.830 325 D CB -0.129 40.706 40.800 0.059 0.000 0.959 325 D HN 0.350 nan 8.370 nan 0.000 0.452 326 I N 0.647 121.212 120.570 -0.008 0.000 2.286 326 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 326 I C 2.555 178.601 176.117 -0.117 0.000 1.115 326 I CA 0.593 61.859 61.300 -0.057 0.000 1.392 326 I CB -0.163 37.793 38.000 -0.074 0.000 1.065 326 I HN 0.051 nan 8.210 nan 0.000 0.418 327 I N -0.068 120.366 120.570 -0.226 0.000 2.315 327 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 327 I C 2.200 178.135 176.117 -0.303 0.000 1.117 327 I CA 1.617 62.667 61.300 -0.418 0.000 1.404 327 I CB -0.292 37.175 38.000 -0.889 0.000 1.071 327 I HN 0.095 nan 8.210 nan 0.000 0.419 328 F N 1.060 120.963 119.950 -0.078 0.000 2.502 328 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 328 F C 2.611 178.327 175.800 -0.141 0.000 1.111 328 F CA 0.688 58.652 58.000 -0.060 0.000 1.445 328 F CB -0.080 38.947 39.000 0.046 0.000 1.081 328 F HN 0.225 nan 8.300 nan 0.000 0.558 329 Q N -0.305 119.520 119.800 0.043 0.000 2.425 329 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 329 Q C -0.385 175.572 176.000 -0.073 0.000 0.933 329 Q CA 0.447 56.236 55.803 -0.024 0.000 0.939 329 Q CB 0.096 28.824 28.738 -0.017 0.000 1.044 329 Q HN 0.141 nan 8.270 nan 0.000 0.513 330 D N 0.331 120.673 120.400 -0.097 0.000 2.502 330 D HA 0.106 4.745 4.640 -0.000 0.000 0.249 330 D C 0.045 176.266 176.300 -0.131 0.000 1.092 330 D CA -0.697 53.240 54.000 -0.104 0.000 0.839 330 D CB 1.924 42.675 40.800 -0.082 0.000 1.264 330 D HN 0.082 nan 8.370 nan 0.000 0.511 331 L N 4.092 125.229 121.223 -0.144 0.000 2.056 331 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 331 L C 1.943 178.766 176.870 -0.078 0.000 1.078 331 L CA 1.894 56.639 54.840 -0.158 0.000 0.749 331 L CB -0.546 41.375 42.059 -0.230 0.000 0.901 331 L HN 0.706 nan 8.230 nan 0.000 0.433 332 E N 0.048 120.222 120.200 -0.043 0.000 2.049 332 E HA -0.299 4.051 4.350 -0.000 0.000 0.198 332 E C 1.989 178.603 176.600 0.023 0.000 1.007 332 E CA 2.096 58.504 56.400 0.012 0.000 0.809 332 E CB -0.117 29.591 29.700 0.013 0.000 0.749 332 E HN 0.662 nan 8.360 nan 0.000 0.450 333 K N 0.135 120.530 120.400 -0.008 0.000 2.296 333 K HA -0.101 4.219 4.320 -0.000 0.000 0.200 333 K C 2.232 178.852 176.600 0.033 0.000 1.048 333 K CA 0.635 56.934 56.287 0.021 0.000 0.966 333 K CB -0.213 32.263 32.500 -0.040 0.000 0.754 333 K HN 0.153 nan 8.250 nan 0.000 0.466 334 L N 2.199 123.390 121.223 -0.054 0.000 2.141 334 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 334 L C 1.834 178.747 176.870 0.072 0.000 1.094 334 L CA 1.686 56.490 54.840 -0.060 0.000 0.763 334 L CB -0.193 41.795 42.059 -0.117 0.000 0.908 334 L HN 0.045 nan 8.230 nan 0.000 0.437 335 K N -1.027 119.426 120.400 0.088 0.000 2.288 335 K HA -0.006 4.313 4.320 -0.000 0.000 0.201 335 K C 1.894 178.625 176.600 0.219 0.000 1.048 335 K CA 1.139 57.541 56.287 0.191 0.000 0.956 335 K CB -0.059 32.565 32.500 0.207 0.000 0.746 335 K HN 0.509 nan 8.250 nan 0.000 0.461 336 S N -0.463 115.316 115.700 0.131 0.000 2.558 336 S HA 0.009 4.478 4.470 -0.000 0.000 0.217 336 S C 0.228 174.757 174.600 -0.119 0.000 0.975 336 S CA -0.004 58.210 58.200 0.022 0.000 0.912 336 S CB -0.133 63.055 63.200 -0.021 0.000 0.776 336 S HN 0.238 nan 8.310 nan 0.000 0.526 337 H N 2.297 121.365 119.070 -0.004 0.000 2.439 337 H HA 0.354 4.910 4.556 -0.001 0.000 0.239 337 H C -1.873 173.543 175.328 0.146 0.000 1.432 337 H CA -1.840 54.211 56.048 0.006 0.000 1.373 337 H CB 0.958 30.571 29.762 -0.249 0.000 1.463 337 H HN 0.147 nan 8.280 nan 0.000 0.530 338 P HA -0.329 nan 4.420 nan 0.000 0.218 338 P C 1.442 178.882 177.300 0.234 0.000 1.154 338 P CA 1.912 65.142 63.100 0.217 0.000 0.872 338 P CB 0.401 32.190 31.700 0.147 0.000 0.790 339 A N -0.928 122.042 122.820 0.251 0.000 1.902 339 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 339 A C 2.301 179.996 177.584 0.184 0.000 1.181 339 A CA 1.431 53.582 52.037 0.191 0.000 0.623 339 A CB -1.818 17.274 19.000 0.154 0.000 0.818 339 A HN 0.190 nan 8.150 nan 0.000 0.443 340 Y N -1.267 119.086 120.300 0.088 0.000 2.263 340 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 340 Y C 2.233 178.231 175.900 0.163 0.000 1.130 340 Y CA 0.853 58.967 58.100 0.023 0.000 1.179 340 Y CB -0.210 38.066 38.460 -0.308 0.000 0.998 340 Y HN 0.339 nan 8.280 nan 0.000 0.532 341 L N -0.391 121.024 121.223 0.319 0.000 2.046 341 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 341 L C 2.093 179.126 176.870 0.273 0.000 1.077 341 L CA 1.421 56.435 54.840 0.290 0.000 0.747 341 L CB -0.685 41.521 42.059 0.245 0.000 0.896 341 L HN 0.031 nan 8.230 nan 0.000 0.432 342 V N -1.512 118.536 119.914 0.224 0.000 2.407 342 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 342 V C 2.467 178.661 176.094 0.167 0.000 1.055 342 V CA 1.447 63.850 62.300 0.170 0.000 1.049 342 V CB -0.573 31.335 31.823 0.141 0.000 0.662 342 V HN 0.326 nan 8.190 nan 0.000 0.455 343 V N -0.520 119.525 119.914 0.218 0.000 2.261 343 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 343 V C 2.211 178.375 176.094 0.117 0.000 1.047 343 V CA 2.455 64.887 62.300 0.219 0.000 1.015 343 V CB -0.760 31.277 31.823 0.356 0.000 0.642 343 V HN 0.544 nan 8.190 nan 0.000 0.446 344 F N 0.249 120.199 119.950 0.000 0.000 2.161 344 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 344 F C 2.043 177.793 175.800 -0.084 0.000 1.089 344 F CA 1.505 59.394 58.000 -0.185 0.000 1.282 344 F CB -0.375 38.635 39.000 0.016 0.000 1.010 344 F HN 0.022 nan 8.300 nan 0.000 0.485 345 L N -0.397 120.789 121.223 -0.061 0.000 2.141 345 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 345 L C 2.670 179.468 176.870 -0.119 0.000 1.094 345 L CA 1.282 56.041 54.840 -0.134 0.000 0.763 345 L CB -0.493 41.569 42.059 0.005 0.000 0.908 345 L HN 0.063 nan 8.230 nan 0.000 0.437 346 R N -1.139 119.341 120.500 -0.033 0.000 2.115 346 R HA -0.219 4.121 4.340 -0.000 0.000 0.230 346 R C 2.360 178.649 176.300 -0.018 0.000 1.111 346 R CA 1.313 57.436 56.100 0.039 0.000 0.976 346 R CB -0.257 30.128 30.300 0.141 0.000 0.870 346 R HN 0.279 nan 8.270 nan 0.000 0.445 347 Y N 0.947 121.035 120.300 -0.354 0.000 2.109 347 Y HA -0.210 4.340 4.550 -0.001 0.000 0.285 347 Y C 1.850 177.475 175.900 -0.458 0.000 1.131 347 Y CA 1.442 59.132 58.100 -0.684 0.000 1.121 347 Y CB -0.310 37.499 38.460 -1.085 0.000 0.987 347 Y HN -0.067 nan 8.280 nan 0.000 0.495 348 I N 0.097 120.220 120.570 -0.745 0.000 2.091 348 I HA -0.315 3.854 4.170 -0.000 0.000 0.239 348 I C 2.384 178.277 176.117 -0.374 0.000 1.061 348 I CA 1.376 62.295 61.300 -0.636 0.000 1.317 348 I CB -1.568 36.116 38.000 -0.528 0.000 1.031 348 I HN 0.321 nan 8.210 nan 0.000 0.401 349 L N 0.513 121.612 121.223 -0.206 0.000 2.127 349 L HA -0.189 4.150 4.340 -0.000 0.000 0.211 349 L C 2.566 179.440 176.870 0.007 0.000 1.089 349 L CA 1.653 56.494 54.840 0.001 0.000 0.757 349 L CB -0.974 41.124 42.059 0.065 0.000 0.899 349 L HN 0.202 nan 8.230 nan 0.000 0.434 350 S N -1.776 113.858 115.700 -0.111 0.000 2.441 350 S HA 0.016 4.485 4.470 -0.000 0.000 0.224 350 S C 1.583 176.097 174.600 -0.144 0.000 1.043 350 S CA 0.350 58.503 58.200 -0.079 0.000 0.948 350 S CB 0.171 63.413 63.200 0.069 0.000 0.810 350 S HN 0.468 nan 8.310 nan 0.000 0.504 351 Q N -0.093 119.500 119.800 -0.344 0.000 2.280 351 Q HA 0.505 4.845 4.340 -0.000 0.000 0.228 351 Q C 0.506 176.329 176.000 -0.295 0.000 0.857 351 Q CA 0.202 55.800 55.803 -0.342 0.000 0.939 351 Q CB 0.828 29.236 28.738 -0.549 0.000 1.114 351 Q HN 0.449 nan 8.270 nan 0.000 0.514 352 A N 0.654 123.286 122.820 -0.312 0.000 2.548 352 A HA 0.437 4.757 4.320 -0.000 0.000 0.282 352 A C -1.385 176.147 177.584 -0.086 0.000 1.288 352 A CA -0.536 51.394 52.037 -0.179 0.000 0.748 352 A CB 0.747 19.625 19.000 -0.204 0.000 1.339 352 A HN -0.029 nan 8.150 nan 0.000 0.475 353 D N 0.062 120.431 120.400 -0.052 0.000 2.336 353 D HA 0.436 5.076 4.640 -0.000 0.000 0.249 353 D C -1.845 174.440 176.300 -0.025 0.000 1.213 353 D CA -1.611 52.379 54.000 -0.017 0.000 0.870 353 D CB 1.165 41.964 40.800 -0.002 0.000 1.076 353 D HN 0.038 nan 8.370 nan 0.000 0.483 354 P HA 0.067 nan 4.420 nan 0.000 0.222 354 P C 1.368 178.711 177.300 0.072 0.000 1.153 354 P CA 0.447 63.537 63.100 -0.017 0.000 0.798 354 P CB 0.262 31.929 31.700 -0.055 0.000 0.796 355 G N 1.620 110.480 108.800 0.101 0.000 2.631 355 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 355 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 355 G C -0.737 174.301 174.900 0.231 0.000 1.214 355 G CA 1.428 46.671 45.100 0.239 0.000 0.785 355 G HN 0.242 nan 8.290 nan 0.000 0.596 356 P HA -0.130 nan 4.420 nan 0.000 0.215 356 P C 2.089 179.479 177.300 0.150 0.000 1.163 356 P CA 1.068 64.251 63.100 0.139 0.000 0.894 356 P CB -0.164 31.590 31.700 0.091 0.000 0.791 357 L N -1.143 120.138 121.223 0.096 0.000 2.027 357 L HA -0.112 4.227 4.340 -0.000 0.000 0.206 357 L C 2.247 179.144 176.870 0.045 0.000 1.074 357 L CA 1.739 56.621 54.840 0.071 0.000 0.745 357 L CB -1.372 40.710 42.059 0.039 0.000 0.898 357 L HN -0.125 nan 8.230 nan 0.000 0.433 358 L N -1.490 119.779 121.223 0.078 0.000 2.042 358 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 358 L C 2.518 179.292 176.870 -0.161 0.000 1.076 358 L CA 1.558 56.463 54.840 0.109 0.000 0.749 358 L CB -0.826 41.446 42.059 0.355 0.000 0.893 358 L HN 0.342 nan 8.230 nan 0.000 0.432 359 F N -0.002 119.557 119.950 -0.652 0.000 2.134 359 F HA -0.285 4.241 4.527 -0.001 0.000 0.299 359 F C 2.543 178.026 175.800 -0.529 0.000 1.097 359 F CA 1.337 58.548 58.000 -1.315 0.000 1.264 359 F CB -0.619 37.763 39.000 -1.030 0.000 1.001 359 F HN -0.033 nan 8.300 nan 0.000 0.479 360 Y N 0.706 120.708 120.300 -0.496 0.000 2.128 360 Y HA -0.236 4.313 4.550 -0.000 0.000 0.284 360 Y C 2.175 177.828 175.900 -0.412 0.000 1.154 360 Y CA 2.215 60.042 58.100 -0.456 0.000 1.149 360 Y CB -0.489 37.854 38.460 -0.195 0.000 0.976 360 Y HN 0.100 nan 8.280 nan 0.000 0.505 361 L N -1.405 119.714 121.223 -0.174 0.000 2.017 361 L HA -0.311 4.029 4.340 -0.000 0.000 0.208 361 L C 2.600 179.402 176.870 -0.114 0.000 1.073 361 L CA 1.416 56.092 54.840 -0.273 0.000 0.745 361 L CB -0.979 40.812 42.059 -0.446 0.000 0.894 361 L HN 0.359 nan 8.230 nan 0.000 0.432 362 C N -0.806 118.395 119.300 -0.166 0.000 2.429 362 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 362 C C 3.088 177.975 174.990 -0.172 0.000 1.262 362 C CA 1.089 60.058 59.018 -0.082 0.000 1.733 362 C CB -0.681 27.067 27.740 0.012 0.000 2.010 362 C HN 0.493 nan 8.230 nan 0.000 0.483 363 S N 0.296 115.720 115.700 -0.460 0.000 2.447 363 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 363 S C 1.709 176.126 174.600 -0.306 0.000 1.006 363 S CA 1.343 59.257 58.200 -0.477 0.000 0.957 363 S CB -0.268 62.386 63.200 -0.911 0.000 0.773 363 S HN 0.702 nan 8.310 nan 0.000 0.507 364 E N 1.435 121.444 120.200 -0.320 0.000 2.046 364 E HA -0.058 4.291 4.350 -0.000 0.000 0.190 364 E C 1.892 178.422 176.600 -0.117 0.000 0.982 364 E CA 0.947 57.228 56.400 -0.199 0.000 0.800 364 E CB -0.346 29.321 29.700 -0.055 0.000 0.756 364 E HN 0.218 nan 8.360 nan 0.000 0.449 365 V N 0.536 120.388 119.914 -0.104 0.000 2.332 365 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 365 V C 2.136 178.122 176.094 -0.179 0.000 1.055 365 V CA 2.118 64.236 62.300 -0.303 0.000 1.038 365 V CB -0.736 30.951 31.823 -0.226 0.000 0.651 365 V HN 0.418 nan 8.190 nan 0.000 0.450 366 Y N 0.676 120.882 120.300 -0.157 0.000 2.274 366 Y HA -0.219 4.330 4.550 -0.001 0.000 0.290 366 Y C 2.675 178.520 175.900 -0.092 0.000 1.145 366 Y CA 1.635 59.680 58.100 -0.092 0.000 1.203 366 Y CB -0.037 38.384 38.460 -0.064 0.000 0.984 366 Y HN 0.239 nan 8.280 nan 0.000 0.533 367 Q N 0.181 119.974 119.800 -0.011 0.000 2.119 367 Q HA -0.172 4.168 4.340 -0.000 0.000 0.201 367 Q C 1.387 177.319 176.000 -0.112 0.000 0.972 367 Q CA 1.578 57.347 55.803 -0.056 0.000 0.847 367 Q CB -0.298 28.413 28.738 -0.047 0.000 0.903 367 Q HN 0.687 nan 8.270 nan 0.000 0.433 368 Q N 0.414 120.138 119.800 -0.126 0.000 2.228 368 Q HA 0.117 4.457 4.340 -0.000 0.000 0.211 368 Q C -0.292 175.671 176.000 -0.061 0.000 0.890 368 Q CA 0.153 55.907 55.803 -0.082 0.000 0.953 368 Q CB 0.499 29.201 28.738 -0.060 0.000 1.053 368 Q HN 0.044 nan 8.270 nan 0.000 0.471 369 T N 0.531 115.000 114.554 -0.141 0.000 2.887 369 T HA 0.152 4.502 4.350 -0.000 0.000 0.288 369 T C -0.306 174.289 174.700 -0.176 0.000 1.021 369 T CA -0.812 61.212 62.100 -0.128 0.000 1.000 369 T CB 1.474 70.253 68.868 -0.148 0.000 1.034 369 T HN 0.143 nan 8.240 nan 0.000 0.467 370 N N 2.288 120.921 118.700 -0.112 0.000 2.454 370 N HA 0.025 4.765 4.740 -0.000 0.000 0.260 370 N C -1.824 173.604 175.510 -0.137 0.000 1.218 370 N CA -1.302 51.687 53.050 -0.103 0.000 0.904 370 N CB 1.203 39.655 38.487 -0.058 0.000 1.065 370 N HN 0.176 nan 8.380 nan 0.000 0.462 371 P HA -0.115 nan 4.420 nan 0.000 0.222 371 P C 0.497 177.762 177.300 -0.057 0.000 1.142 371 P CA 1.264 64.299 63.100 -0.109 0.000 0.788 371 P CB 0.307 31.971 31.700 -0.060 0.000 0.767 372 K N -1.190 119.183 120.400 -0.045 0.000 2.358 372 K HA 0.093 4.413 4.320 -0.000 0.000 0.197 372 K C 0.011 176.604 176.600 -0.012 0.000 1.025 372 K CA 0.586 56.862 56.287 -0.018 0.000 1.104 372 K CB 0.294 32.786 32.500 -0.013 0.000 0.855 372 K HN 0.157 nan 8.250 nan 0.000 0.531 373 D N -0.350 120.034 120.400 -0.028 0.000 2.571 373 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 373 D C 0.461 176.760 176.300 -0.002 0.000 1.267 373 D CA 0.160 54.154 54.000 -0.009 0.000 0.823 373 D CB 0.789 41.580 40.800 -0.015 0.000 1.056 373 D HN -0.010 nan 8.370 nan 0.000 0.494 374 S N -1.330 114.367 115.700 -0.005 0.000 2.960 374 S HA 0.204 4.674 4.470 -0.000 0.000 0.256 374 S C 1.470 176.206 174.600 0.228 0.000 1.017 374 S CA -0.556 57.675 58.200 0.052 0.000 1.144 374 S CB 0.620 63.682 63.200 -0.231 0.000 1.109 374 S HN -0.055 nan 8.310 nan 0.000 0.638 375 R N 2.251 122.845 120.500 0.157 0.000 2.081 375 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 375 R C 2.465 178.862 176.300 0.162 0.000 1.131 375 R CA 1.880 58.080 56.100 0.167 0.000 0.960 375 R CB -0.519 29.837 30.300 0.093 0.000 0.856 375 R HN 0.674 nan 8.270 nan 0.000 0.436 376 S N 0.963 116.747 115.700 0.140 0.000 2.402 376 S HA -0.115 4.354 4.470 -0.000 0.000 0.229 376 S C 1.967 176.676 174.600 0.181 0.000 1.021 376 S CA 0.794 59.072 58.200 0.130 0.000 0.974 376 S CB -0.236 63.030 63.200 0.109 0.000 0.800 376 S HN 0.222 nan 8.310 nan 0.000 0.484 377 L N 2.414 123.786 121.223 0.248 0.000 2.217 377 L HA 0.323 4.662 4.340 -0.000 0.000 0.211 377 L C 2.269 179.303 176.870 0.273 0.000 1.107 377 L CA 1.625 56.657 54.840 0.321 0.000 0.783 377 L CB -1.152 41.121 42.059 0.357 0.000 0.919 377 L HN 0.369 nan 8.230 nan 0.000 0.442 378 G N -0.850 108.093 108.800 0.237 0.000 2.448 378 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.218 378 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.218 378 G C 1.546 176.515 174.900 0.115 0.000 1.135 378 G CA 0.281 45.391 45.100 0.017 0.000 0.784 378 G HN 0.246 nan 8.290 nan 0.000 0.543 379 K N 0.971 121.457 120.400 0.144 0.000 2.116 379 K HA 0.020 4.339 4.320 -0.000 0.000 0.203 379 K C 1.890 178.599 176.600 0.182 0.000 1.052 379 K CA 0.709 57.088 56.287 0.154 0.000 0.952 379 K CB -0.278 32.278 32.500 0.094 0.000 0.729 379 K HN 0.242 nan 8.250 nan 0.000 0.446 380 D N 1.200 121.683 120.400 0.137 0.000 2.097 380 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 380 D C 2.111 178.523 176.300 0.188 0.000 0.984 380 D CA 0.836 54.868 54.000 0.053 0.000 0.826 380 D CB -0.050 40.738 40.800 -0.020 0.000 0.973 380 D HN 0.111 nan 8.370 nan 0.000 0.460 381 I N 0.798 121.563 120.570 0.325 0.000 2.163 381 I HA -0.255 3.914 4.170 -0.000 0.000 0.243 381 I C 2.591 178.966 176.117 0.430 0.000 1.085 381 I CA 1.021 62.607 61.300 0.477 0.000 1.347 381 I CB -0.227 37.961 38.000 0.312 0.000 1.044 381 I HN 0.258 nan 8.210 nan 0.000 0.408 382 W N 2.467 123.858 121.300 0.152 0.000 2.354 382 W HA -0.230 4.430 4.660 -0.000 0.000 0.315 382 W C 2.100 178.648 176.519 0.048 0.000 1.206 382 W CA 1.870 59.269 57.345 0.091 0.000 1.290 382 W CB -0.563 28.916 29.460 0.032 0.000 1.152 382 W HN 0.217 nan 8.180 nan 0.000 0.489 383 N N 0.234 118.963 118.700 0.048 0.000 2.309 383 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 383 N C 1.803 177.183 175.510 -0.217 0.000 1.018 383 N CA 1.394 54.386 53.050 -0.096 0.000 0.876 383 N CB -0.196 38.295 38.487 0.008 0.000 0.972 383 N HN 0.155 nan 8.380 nan 0.000 0.434 384 I N -0.850 119.586 120.570 -0.223 0.000 2.585 384 I HA -0.074 4.095 4.170 -0.000 0.000 0.254 384 I C 0.804 176.545 176.117 -0.626 0.000 1.129 384 I CA 0.959 61.982 61.300 -0.462 0.000 1.455 384 I CB 0.140 37.773 38.000 -0.612 0.000 1.111 384 I HN 0.062 nan 8.210 nan 0.000 0.433 385 F N -0.548 119.318 119.950 -0.140 0.000 2.592 385 F HA 0.211 4.738 4.527 -0.001 0.000 0.280 385 F C 1.902 177.447 175.800 -0.426 0.000 1.083 385 F CA 0.239 58.105 58.000 -0.223 0.000 1.365 385 F CB -0.026 38.901 39.000 -0.122 0.000 1.100 385 F HN -0.222 nan 8.300 nan 0.000 0.633 386 L N -0.481 120.505 121.223 -0.396 0.000 2.316 386 L HA 0.128 4.467 4.340 -0.000 0.000 0.207 386 L C 0.840 177.116 176.870 -0.991 0.000 1.070 386 L CA 0.020 54.432 54.840 -0.713 0.000 0.820 386 L CB -0.429 41.162 42.059 -0.781 0.000 0.992 386 L HN -0.017 nan 8.230 nan 0.000 0.466 387 E N 1.642 121.100 120.200 -1.237 0.000 2.492 387 E HA -0.134 4.215 4.350 -0.000 0.000 0.266 387 E C 0.897 177.263 176.600 -0.390 0.000 1.047 387 E CA 0.532 56.426 56.400 -0.843 0.000 0.968 387 E CB 0.591 29.958 29.700 -0.556 0.000 0.960 387 E HN 0.056 nan 8.360 nan 0.000 0.452 388 K N 2.219 122.503 120.400 -0.192 0.000 2.032 388 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 388 K C 0.724 177.256 176.600 -0.113 0.000 1.048 388 K CA 1.973 58.191 56.287 -0.114 0.000 0.927 388 K CB -0.174 32.304 32.500 -0.036 0.000 0.712 388 K HN 0.476 nan 8.250 nan 0.000 0.441 389 N N 0.299 118.937 118.700 -0.104 0.000 2.313 389 N HA 0.107 4.846 4.740 -0.000 0.000 0.207 389 N C -0.779 174.653 175.510 -0.130 0.000 1.141 389 N CA -0.032 52.962 53.050 -0.095 0.000 0.830 389 N CB 0.568 39.016 38.487 -0.065 0.000 1.008 389 N HN 0.146 nan 8.380 nan 0.000 0.481 390 A N 1.936 124.646 122.820 -0.183 0.000 2.561 390 A HA 0.063 4.383 4.320 -0.000 0.000 0.251 390 A C -0.705 176.763 177.584 -0.193 0.000 1.062 390 A CA -0.723 51.180 52.037 -0.223 0.000 0.761 390 A CB 0.295 19.125 19.000 -0.285 0.000 0.986 390 A HN 0.145 nan 8.150 nan 0.000 0.510 391 P HA -0.099 nan 4.420 nan 0.000 0.218 391 P C 0.386 177.571 177.300 -0.193 0.000 1.149 391 P CA 1.211 64.203 63.100 -0.180 0.000 0.817 391 P CB 0.124 31.712 31.700 -0.187 0.000 0.785 392 L N -0.575 120.490 121.223 -0.263 0.000 3.096 392 L HA 0.340 4.680 4.340 -0.000 0.000 0.272 392 L C 0.878 177.685 176.870 -0.106 0.000 1.311 392 L CA -0.732 53.985 54.840 -0.205 0.000 0.943 392 L CB 0.173 42.041 42.059 -0.318 0.000 1.348 392 L HN -0.159 nan 8.230 nan 0.000 0.562 393 R N 1.112 121.540 120.500 -0.121 0.000 2.502 393 R HA 0.193 4.533 4.340 -0.000 0.000 0.292 393 R C -0.610 175.650 176.300 -0.067 0.000 0.998 393 R CA 0.138 56.170 56.100 -0.113 0.000 1.056 393 R CB 1.021 31.240 30.300 -0.136 0.000 0.939 393 R HN 0.115 nan 8.270 nan 0.000 0.411 394 V N 4.670 124.522 119.914 -0.104 0.000 2.667 394 V HA 0.354 4.474 4.120 -0.000 0.000 0.308 394 V C -0.726 175.271 176.094 -0.162 0.000 1.048 394 V CA -0.820 61.408 62.300 -0.120 0.000 0.928 394 V CB 1.865 33.565 31.823 -0.205 0.000 1.004 394 V HN 0.745 nan 8.190 nan 0.000 0.444 395 K N 7.294 127.630 120.400 -0.106 0.000 2.234 395 K HA 0.546 4.866 4.320 -0.000 0.000 0.277 395 K C -0.564 175.986 176.600 -0.083 0.000 1.038 395 K CA -0.221 56.012 56.287 -0.089 0.000 0.888 395 K CB 1.324 33.794 32.500 -0.050 0.000 1.091 395 K HN 0.739 nan 8.250 nan 0.000 0.467 396 I N -0.702 119.815 120.570 -0.089 0.000 3.002 396 I HA 0.545 4.715 4.170 -0.000 0.000 0.310 396 I C -2.627 173.477 176.117 -0.022 0.000 1.087 396 I CA -3.152 58.117 61.300 -0.052 0.000 1.017 396 I CB 1.500 39.455 38.000 -0.075 0.000 1.226 396 I HN 0.251 nan 8.210 nan 0.000 0.443 397 P HA 0.065 nan 4.420 nan 0.000 0.265 397 P C 0.096 177.404 177.300 0.014 0.000 1.187 397 P CA 0.140 63.246 63.100 0.011 0.000 0.766 397 P CB 0.540 32.253 31.700 0.022 0.000 0.820 398 E N 1.113 121.321 120.200 0.013 0.000 2.118 398 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 398 E C 1.605 178.225 176.600 0.033 0.000 0.992 398 E CA 1.198 57.610 56.400 0.020 0.000 0.804 398 E CB -0.265 29.445 29.700 0.016 0.000 0.741 398 E HN 0.405 nan 8.360 nan 0.000 0.458 399 M N 0.649 120.267 119.600 0.030 0.000 2.080 399 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 399 M C 1.975 178.302 176.300 0.045 0.000 1.068 399 M CA 1.304 56.624 55.300 0.034 0.000 1.109 399 M CB -0.155 32.462 32.600 0.029 0.000 1.342 399 M HN 0.072 nan 8.290 nan 0.000 0.405 400 L N -0.289 120.963 121.223 0.048 0.000 2.012 400 L HA -0.247 4.092 4.340 -0.000 0.000 0.210 400 L C 2.450 179.373 176.870 0.089 0.000 1.073 400 L CA 2.152 57.030 54.840 0.063 0.000 0.748 400 L CB -1.546 40.548 42.059 0.058 0.000 0.891 400 L HN 0.481 nan 8.230 nan 0.000 0.431 401 Q N -0.025 119.825 119.800 0.083 0.000 2.014 401 Q HA -0.213 4.126 4.340 -0.000 0.000 0.207 401 Q C 2.184 178.299 176.000 0.191 0.000 0.993 401 Q CA 2.669 58.554 55.803 0.137 0.000 0.850 401 Q CB -0.293 28.494 28.738 0.082 0.000 0.916 401 Q HN 0.417 nan 8.270 nan 0.000 0.417 402 A N 0.324 123.216 122.820 0.120 0.000 1.883 402 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 402 A C 2.074 179.692 177.584 0.055 0.000 1.186 402 A CA 1.912 54.003 52.037 0.089 0.000 0.624 402 A CB -0.959 18.075 19.000 0.057 0.000 0.822 402 A HN 0.690 nan 8.150 nan 0.000 0.444 403 E N -0.401 119.831 120.200 0.053 0.000 2.150 403 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 403 E C 1.806 178.420 176.600 0.024 0.000 0.985 403 E CA 1.014 57.432 56.400 0.031 0.000 0.814 403 E CB -0.192 29.529 29.700 0.035 0.000 0.752 403 E HN 0.693 nan 8.360 nan 0.000 0.466 404 I N 0.994 121.602 120.570 0.063 0.000 2.439 404 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 404 I C 2.153 178.225 176.117 -0.074 0.000 1.139 404 I CA 0.966 62.301 61.300 0.059 0.000 1.438 404 I CB -0.220 37.892 38.000 0.186 0.000 1.085 404 I HN 0.157 nan 8.210 nan 0.000 0.427 405 D N 1.272 121.604 120.400 -0.112 0.000 2.117 405 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 405 D C 2.233 178.359 176.300 -0.290 0.000 0.987 405 D CA 1.437 55.184 54.000 -0.421 0.000 0.829 405 D CB -0.002 40.680 40.800 -0.196 0.000 0.961 405 D HN 0.206 nan 8.370 nan 0.000 0.460 406 L N 0.020 121.161 121.223 -0.137 0.000 1.961 406 L HA -0.132 4.207 4.340 -0.000 0.000 0.210 406 L C 2.787 179.598 176.870 -0.098 0.000 1.072 406 L CA 0.989 55.770 54.840 -0.098 0.000 0.749 406 L CB -0.595 41.436 42.059 -0.047 0.000 0.889 406 L HN -0.014 nan 8.230 nan 0.000 0.432 407 R N 0.441 120.900 120.500 -0.069 0.000 2.159 407 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 407 R C 2.189 178.448 176.300 -0.068 0.000 1.144 407 R CA 1.687 57.758 56.100 -0.047 0.000 0.961 407 R CB -1.238 29.052 30.300 -0.017 0.000 0.877 407 R HN 0.412 nan 8.270 nan 0.000 0.444 408 L N -0.015 121.132 121.223 -0.126 0.000 2.201 408 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 408 L C 2.095 178.875 176.870 -0.150 0.000 1.105 408 L CA 1.019 55.770 54.840 -0.148 0.000 0.775 408 L CB -0.223 41.676 42.059 -0.265 0.000 0.913 408 L HN 0.084 nan 8.230 nan 0.000 0.440 409 R N -0.030 120.370 120.500 -0.167 0.000 2.325 409 R HA 0.007 4.347 4.340 -0.000 0.000 0.214 409 R C 0.395 176.647 176.300 -0.079 0.000 0.961 409 R CA 0.289 56.310 56.100 -0.133 0.000 1.086 409 R CB -0.033 30.180 30.300 -0.144 0.000 1.037 409 R HN 0.365 nan 8.270 nan 0.000 0.493 410 N N -0.756 117.906 118.700 -0.063 0.000 2.036 410 N HA 0.040 4.780 4.740 -0.000 0.000 0.228 410 N C -0.931 174.565 175.510 -0.024 0.000 1.368 410 N CA -0.297 52.730 53.050 -0.038 0.000 0.846 410 N CB 0.653 39.121 38.487 -0.031 0.000 1.145 410 N HN -0.047 nan 8.380 nan 0.000 0.502 411 N N 1.061 119.746 118.700 -0.025 0.000 2.756 411 N HA -0.166 4.573 4.740 -0.000 0.000 0.248 411 N C -0.674 174.841 175.510 0.009 0.000 1.062 411 N CA 0.905 53.953 53.050 -0.004 0.000 0.696 411 N CB -1.123 37.364 38.487 -0.001 0.000 0.946 411 N HN 0.571 nan 8.380 nan 0.000 0.548 412 E N 0.130 120.335 120.200 0.008 0.000 3.466 412 E HA 0.291 4.641 4.350 -0.000 0.000 0.265 412 E C -0.314 176.310 176.600 0.040 0.000 1.291 412 E CA -0.676 55.733 56.400 0.017 0.000 1.226 412 E CB 0.508 30.213 29.700 0.008 0.000 1.404 412 E HN 0.032 nan 8.360 nan 0.000 0.697 413 D N 1.124 121.549 120.400 0.043 0.000 2.428 413 D HA 0.127 4.767 4.640 -0.000 0.000 0.221 413 D C -1.675 174.673 176.300 0.080 0.000 1.123 413 D CA -2.027 52.013 54.000 0.067 0.000 0.869 413 D CB 0.993 41.820 40.800 0.045 0.000 1.032 413 D HN 0.074 nan 8.370 nan 0.000 0.506 414 P HA -0.087 nan 4.420 nan 0.000 0.227 414 P C 1.173 178.541 177.300 0.114 0.000 1.161 414 P CA 0.260 63.415 63.100 0.092 0.000 0.788 414 P CB 0.246 31.980 31.700 0.057 0.000 0.822 415 R N 0.830 121.446 120.500 0.192 0.000 2.178 415 R HA -0.228 4.112 4.340 -0.000 0.000 0.257 415 R C 1.795 178.145 176.300 0.083 0.000 1.163 415 R CA 1.998 58.200 56.100 0.169 0.000 0.981 415 R CB -1.814 28.571 30.300 0.142 0.000 0.878 415 R HN 0.266 nan 8.270 nan 0.000 0.454 416 N N 0.503 119.242 118.700 0.066 0.000 2.080 416 N HA -0.126 4.614 4.740 -0.000 0.000 0.189 416 N C 1.955 177.494 175.510 0.049 0.000 1.036 416 N CA 1.643 54.721 53.050 0.047 0.000 0.846 416 N CB -0.002 38.509 38.487 0.039 0.000 1.015 416 N HN 0.250 nan 8.380 nan 0.000 0.423 417 V N -0.293 119.654 119.914 0.054 0.000 2.548 417 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 417 V C 2.108 178.248 176.094 0.076 0.000 1.055 417 V CA 1.033 63.369 62.300 0.061 0.000 1.065 417 V CB -0.799 31.061 31.823 0.061 0.000 0.681 417 V HN 0.305 nan 8.190 nan 0.000 0.462 418 L N 0.369 121.634 121.223 0.071 0.000 2.046 418 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 418 L C 2.654 179.546 176.870 0.037 0.000 1.077 418 L CA 2.677 57.559 54.840 0.069 0.000 0.747 418 L CB -0.984 41.086 42.059 0.017 0.000 0.896 418 L HN 0.650 nan 8.230 nan 0.000 0.432 419 C N 0.513 119.826 119.300 0.021 0.000 2.422 419 C HA -0.149 4.311 4.460 -0.000 0.000 0.279 419 C C 2.521 177.535 174.990 0.041 0.000 1.305 419 C CA 0.940 59.959 59.018 0.002 0.000 1.757 419 C CB -0.689 27.057 27.740 0.011 0.000 1.962 419 C HN 0.548 nan 8.230 nan 0.000 0.499 420 E N 0.449 120.685 120.200 0.060 0.000 2.152 420 E HA -0.057 4.292 4.350 -0.000 0.000 0.192 420 E C 2.380 179.042 176.600 0.102 0.000 0.983 420 E CA 1.110 57.554 56.400 0.073 0.000 0.818 420 E CB -0.193 29.545 29.700 0.063 0.000 0.758 420 E HN 0.756 nan 8.360 nan 0.000 0.467 421 A N 1.280 124.180 122.820 0.133 0.000 1.929 421 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 421 A C 2.048 179.807 177.584 0.291 0.000 1.176 421 A CA 1.091 53.252 52.037 0.206 0.000 0.628 421 A CB -0.289 18.887 19.000 0.294 0.000 0.816 421 A HN 0.135 nan 8.150 nan 0.000 0.444 422 Q N -0.821 119.100 119.800 0.202 0.000 2.124 422 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 422 Q C 2.089 178.263 176.000 0.290 0.000 0.977 422 Q CA 1.584 57.493 55.803 0.176 0.000 0.850 422 Q CB -0.138 28.497 28.738 -0.171 0.000 0.901 422 Q HN 0.859 nan 8.270 nan 0.000 0.429 423 E N 0.389 120.703 120.200 0.190 0.000 2.106 423 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 423 E C 1.861 178.537 176.600 0.126 0.000 0.984 423 E CA 0.884 57.378 56.400 0.157 0.000 0.806 423 E CB -0.034 29.728 29.700 0.104 0.000 0.750 423 E HN 0.335 nan 8.360 nan 0.000 0.458 424 A N 0.399 123.292 122.820 0.121 0.000 1.972 424 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 424 A C 2.270 179.910 177.584 0.094 0.000 1.169 424 A CA 1.149 53.240 52.037 0.090 0.000 0.635 424 A CB -0.291 18.754 19.000 0.075 0.000 0.810 424 A HN 0.237 nan 8.150 nan 0.000 0.446 425 V N -0.795 119.207 119.914 0.147 0.000 2.871 425 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 425 V C 2.379 178.533 176.094 0.100 0.000 1.082 425 V CA 1.737 64.124 62.300 0.144 0.000 1.105 425 V CB -0.410 31.571 31.823 0.262 0.000 0.713 425 V HN 0.609 nan 8.190 nan 0.000 0.473 426 M N -0.042 119.611 119.600 0.088 0.000 2.144 426 M HA -0.165 4.314 4.480 -0.000 0.000 0.260 426 M C 1.924 178.224 176.300 0.000 0.000 1.067 426 M CA 1.739 57.036 55.300 -0.005 0.000 1.095 426 M CB -0.667 31.937 32.600 0.006 0.000 1.365 426 M HN 0.256 nan 8.290 nan 0.000 0.406 427 L N -0.116 121.123 121.223 0.026 0.000 1.990 427 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 427 L C 2.074 178.962 176.870 0.029 0.000 1.072 427 L CA 2.308 57.162 54.840 0.024 0.000 0.755 427 L CB -1.196 40.880 42.059 0.028 0.000 0.889 427 L HN 0.508 nan 8.230 nan 0.000 0.432 428 E N -0.392 119.831 120.200 0.038 0.000 2.072 428 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 428 E C 2.359 178.997 176.600 0.064 0.000 0.985 428 E CA 1.084 57.513 56.400 0.047 0.000 0.801 428 E CB -0.016 29.712 29.700 0.046 0.000 0.750 428 E HN 0.589 nan 8.360 nan 0.000 0.452 429 I N 0.827 121.429 120.570 0.053 0.000 2.163 429 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 429 I C 2.679 178.846 176.117 0.083 0.000 1.085 429 I CA 1.197 62.542 61.300 0.075 0.000 1.347 429 I CB -0.271 37.716 38.000 -0.022 0.000 1.044 429 I HN 0.168 nan 8.210 nan 0.000 0.408 430 Q N 1.110 120.921 119.800 0.018 0.000 2.135 430 Q HA -0.271 4.068 4.340 -0.000 0.000 0.204 430 Q C 2.037 178.063 176.000 0.043 0.000 0.981 430 Q CA 1.892 57.698 55.803 0.005 0.000 0.856 430 Q CB -0.270 28.460 28.738 -0.014 0.000 0.902 430 Q HN 0.466 nan 8.270 nan 0.000 0.425 431 E N -0.398 119.836 120.200 0.057 0.000 2.077 431 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 431 E C 1.869 178.539 176.600 0.116 0.000 0.989 431 E CA 1.403 57.844 56.400 0.068 0.000 0.800 431 E CB -0.020 29.716 29.700 0.061 0.000 0.746 431 E HN 0.573 nan 8.360 nan 0.000 0.452 432 Q N 0.160 120.064 119.800 0.173 0.000 2.124 432 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 432 Q C 2.400 178.631 176.000 0.386 0.000 0.977 432 Q CA 1.317 57.298 55.803 0.297 0.000 0.850 432 Q CB -0.083 28.842 28.738 0.311 0.000 0.901 432 Q HN 0.395 nan 8.270 nan 0.000 0.429 433 I N 1.065 121.810 120.570 0.292 0.000 2.286 433 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 433 I C 1.680 177.833 176.117 0.061 0.000 1.115 433 I CA 1.266 62.620 61.300 0.090 0.000 1.392 433 I CB -0.268 37.665 38.000 -0.112 0.000 1.065 433 I HN 0.293 nan 8.210 nan 0.000 0.418 434 N N 0.287 119.017 118.700 0.050 0.000 2.216 434 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 434 N C 1.307 176.816 175.510 -0.002 0.000 1.017 434 N CA 0.898 53.954 53.050 0.010 0.000 0.861 434 N CB 0.033 38.528 38.487 0.013 0.000 0.986 434 N HN 0.287 nan 8.380 nan 0.000 0.428 435 D N 0.217 120.645 120.400 0.047 0.000 2.144 435 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 435 D C 1.589 177.818 176.300 -0.119 0.000 0.984 435 D CA 0.892 54.912 54.000 0.034 0.000 0.834 435 D CB -0.213 40.689 40.800 0.170 0.000 0.955 435 D HN 0.301 nan 8.370 nan 0.000 0.465 436 Y N 1.972 122.033 120.300 -0.398 0.000 2.242 436 Y HA -0.066 4.483 4.550 -0.001 0.000 0.291 436 Y C 2.191 177.843 175.900 -0.413 0.000 1.137 436 Y CA 1.197 58.859 58.100 -0.729 0.000 1.181 436 Y CB -0.064 37.969 38.460 -0.712 0.000 0.989 436 Y HN -0.176 nan 8.280 nan 0.000 0.527 437 R N -0.363 119.924 120.500 -0.356 0.000 2.120 437 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 437 R C 2.499 178.614 176.300 -0.307 0.000 1.123 437 R CA 1.588 57.476 56.100 -0.354 0.000 0.975 437 R CB -0.487 29.717 30.300 -0.161 0.000 0.866 437 R HN 0.488 nan 8.270 nan 0.000 0.446 438 S N 0.558 116.125 115.700 -0.222 0.000 2.428 438 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 438 S C 1.680 176.178 174.600 -0.170 0.000 1.014 438 S CA 0.506 58.617 58.200 -0.149 0.000 0.957 438 S CB 0.099 63.252 63.200 -0.078 0.000 0.784 438 S HN 0.080 nan 8.310 nan 0.000 0.499 439 K N 1.784 122.032 120.400 -0.252 0.000 2.097 439 K HA 0.094 4.414 4.320 -0.000 0.000 0.205 439 K C 2.316 178.768 176.600 -0.246 0.000 1.050 439 K CA 0.908 57.086 56.287 -0.182 0.000 0.938 439 K CB -0.424 31.982 32.500 -0.158 0.000 0.718 439 K HN 0.477 nan 8.250 nan 0.000 0.442 440 R N 0.236 120.454 120.500 -0.471 0.000 2.081 440 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 440 R C 2.244 178.425 176.300 -0.197 0.000 1.131 440 R CA 1.577 57.439 56.100 -0.397 0.000 0.960 440 R CB -0.514 29.462 30.300 -0.539 0.000 0.856 440 R HN 0.158 nan 8.270 nan 0.000 0.436 441 T N 1.685 116.137 114.554 -0.170 0.000 2.833 441 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 441 T C 1.703 176.371 174.700 -0.054 0.000 1.054 441 T CA 0.872 62.917 62.100 -0.091 0.000 1.135 441 T CB -0.038 68.784 68.868 -0.078 0.000 0.869 441 T HN 0.150 nan 8.240 nan 0.000 0.466 442 L N 0.428 121.616 121.223 -0.057 0.000 2.610 442 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 442 L C 1.909 178.773 176.870 -0.009 0.000 1.149 442 L CA 0.391 55.218 54.840 -0.021 0.000 0.872 442 L CB -0.534 41.520 42.059 -0.009 0.000 0.992 442 L HN 0.475 nan 8.230 nan 0.000 0.447 443 G N 0.260 109.044 108.800 -0.026 0.000 2.143 443 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 443 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 443 G C 0.505 175.403 174.900 -0.004 0.000 0.991 443 G CA 0.115 45.208 45.100 -0.012 0.000 0.689 443 G HN 0.348 nan 8.290 nan 0.000 0.522 444 L N 0.703 121.927 121.223 0.002 0.000 2.728 444 L HA 0.329 4.669 4.340 -0.000 0.000 0.235 444 L C 2.528 179.449 176.870 0.085 0.000 1.197 444 L CA 0.365 55.227 54.840 0.037 0.000 0.992 444 L CB -0.123 41.989 42.059 0.087 0.000 1.263 444 L HN 0.258 nan 8.230 nan 0.000 0.484 445 G N 0.759 109.583 108.800 0.040 0.000 2.491 445 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 445 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 445 G C 1.723 176.715 174.900 0.154 0.000 1.180 445 G CA 1.141 46.300 45.100 0.099 0.000 0.774 445 G HN 0.522 nan 8.290 nan 0.000 0.562 446 S N 0.306 116.040 115.700 0.057 0.000 2.493 446 S HA 0.008 4.478 4.470 -0.000 0.000 0.243 446 S C 2.096 176.670 174.600 -0.042 0.000 0.991 446 S CA 0.782 58.997 58.200 0.025 0.000 0.957 446 S CB -0.189 63.014 63.200 0.004 0.000 0.756 446 S HN 0.123 nan 8.310 nan 0.000 0.521 447 L N 0.175 121.314 121.223 -0.141 0.000 2.275 447 L HA 0.119 4.459 4.340 -0.000 0.000 0.215 447 L C 0.610 177.098 176.870 -0.636 0.000 1.119 447 L CA 1.584 56.155 54.840 -0.448 0.000 0.790 447 L CB -0.957 40.680 42.059 -0.703 0.000 0.919 447 L HN 0.476 nan 8.230 nan 0.000 0.443 448 Y N -1.619 118.755 120.300 0.123 0.000 2.706 448 Y HA 0.441 4.991 4.550 0.001 0.000 0.255 448 Y C 1.464 177.423 175.900 0.098 0.000 1.163 448 Y CA 0.255 58.425 58.100 0.118 0.000 1.174 448 Y CB 0.348 38.908 38.460 0.167 0.000 1.200 448 Y HN 0.167 nan 8.280 nan 0.000 0.544 449 G N 0.096 108.983 108.800 0.146 0.000 2.159 449 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.227 449 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.227 449 G C 0.898 175.868 174.900 0.115 0.000 0.986 449 G CA 0.309 45.478 45.100 0.116 0.000 0.651 449 G HN 0.459 nan 8.290 nan 0.000 0.523 450 E N -0.190 120.099 120.200 0.148 0.000 2.331 450 E HA -0.117 4.233 4.350 -0.000 0.000 0.199 450 E C 2.145 178.782 176.600 0.063 0.000 1.008 450 E CA 0.969 57.446 56.400 0.128 0.000 0.843 450 E CB -0.114 29.677 29.700 0.152 0.000 0.761 450 E HN 0.538 nan 8.360 nan 0.000 0.507 451 N N 0.867 119.597 118.700 0.049 0.000 2.381 451 N HA -0.105 4.634 4.740 -0.000 0.000 0.182 451 N C 0.813 176.335 175.510 0.020 0.000 1.025 451 N CA 0.774 53.842 53.050 0.029 0.000 0.888 451 N CB 0.156 38.656 38.487 0.022 0.000 0.965 451 N HN 0.107 nan 8.380 nan 0.000 0.438 452 D N -0.422 119.991 120.400 0.022 0.000 2.349 452 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 452 D C 1.144 177.438 176.300 -0.010 0.000 1.029 452 D CA 0.321 54.330 54.000 0.014 0.000 0.879 452 D CB 0.410 41.225 40.800 0.025 0.000 0.906 452 D HN 0.372 nan 8.370 nan 0.000 0.528 453 L N -0.272 120.931 121.223 -0.033 0.000 2.575 453 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 453 L C 0.947 177.805 176.870 -0.020 0.000 1.075 453 L CA 0.018 54.805 54.840 -0.087 0.000 0.867 453 L CB 0.456 42.379 42.059 -0.227 0.000 1.097 453 L HN -0.142 nan 8.230 nan 0.000 0.485 454 L N 2.273 123.498 121.223 0.003 0.000 2.699 454 L HA 0.131 4.471 4.340 -0.000 0.000 0.283 454 L C 0.662 177.544 176.870 0.021 0.000 1.166 454 L CA 0.454 55.305 54.840 0.018 0.000 1.043 454 L CB -0.473 41.597 42.059 0.018 0.000 1.369 454 L HN 0.377 nan 8.230 nan 0.000 0.462 455 G N 3.724 112.542 108.800 0.029 0.000 2.245 455 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.116 455 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.116 455 G C -0.591 174.333 174.900 0.041 0.000 1.054 455 G CA -0.866 44.253 45.100 0.031 0.000 0.728 455 G HN 0.414 nan 8.290 nan 0.000 0.483 456 L N 2.131 123.388 121.223 0.057 0.000 2.345 456 L HA 0.397 4.736 4.340 -0.000 0.000 0.274 456 L C -0.147 176.780 176.870 0.095 0.000 0.999 456 L CA -0.987 53.902 54.840 0.081 0.000 0.849 456 L CB 1.194 43.318 42.059 0.109 0.000 1.220 456 L HN 0.430 nan 8.230 nan 0.000 0.422 457 D N 1.587 122.031 120.400 0.074 0.000 2.339 457 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 457 D C 1.078 177.427 176.300 0.081 0.000 1.115 457 D CA -0.569 53.470 54.000 0.066 0.000 0.917 457 D CB 1.048 41.874 40.800 0.044 0.000 1.192 457 D HN 0.475 nan 8.370 nan 0.000 0.428 458 G N 0.613 109.458 108.800 0.075 0.000 3.100 458 G HA2 0.060 4.019 3.960 -0.000 0.000 0.246 458 G HA3 0.060 4.019 3.960 -0.000 0.000 0.246 458 G C -0.467 174.460 174.900 0.045 0.000 0.898 458 G CA -0.275 44.874 45.100 0.082 0.000 1.934 458 G HN 0.606 nan 8.290 nan 0.000 0.600 459 D N 0.171 120.596 120.400 0.042 0.000 2.303 459 D HA 0.388 5.028 4.640 -0.000 0.000 0.236 459 D C -1.220 175.080 176.300 -0.000 0.000 1.068 459 D CA -2.168 51.842 54.000 0.015 0.000 0.830 459 D CB 2.127 42.938 40.800 0.019 0.000 1.109 459 D HN -0.069 nan 8.370 nan 0.000 0.496 460 P HA -0.175 nan 4.420 nan 0.000 0.215 460 P C 1.360 178.645 177.300 -0.025 0.000 1.163 460 P CA 0.543 63.613 63.100 -0.051 0.000 0.894 460 P CB 0.163 31.828 31.700 -0.058 0.000 0.791 461 L N -0.631 120.583 121.223 -0.015 0.000 2.093 461 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 461 L C 2.483 179.357 176.870 0.007 0.000 1.085 461 L CA 1.760 56.596 54.840 -0.007 0.000 0.755 461 L CB -1.117 40.937 42.059 -0.008 0.000 0.904 461 L HN -0.255 nan 8.230 nan 0.000 0.435 462 R N 0.240 120.748 120.500 0.014 0.000 2.080 462 R HA -0.243 4.097 4.340 -0.000 0.000 0.236 462 R C 2.312 178.635 176.300 0.040 0.000 1.137 462 R CA 2.253 58.369 56.100 0.027 0.000 0.943 462 R CB -0.633 29.687 30.300 0.034 0.000 0.846 462 R HN 0.609 nan 8.270 nan 0.000 0.431 463 E N -0.180 120.049 120.200 0.050 0.000 2.072 463 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 463 E C 1.986 178.623 176.600 0.061 0.000 0.985 463 E CA 1.100 57.546 56.400 0.076 0.000 0.801 463 E CB -0.020 29.742 29.700 0.103 0.000 0.750 463 E HN 0.327 nan 8.360 nan 0.000 0.452 464 R N 0.309 120.830 120.500 0.034 0.000 2.139 464 R HA -0.206 4.133 4.340 -0.000 0.000 0.243 464 R C 2.534 178.853 176.300 0.031 0.000 1.145 464 R CA 1.642 57.759 56.100 0.028 0.000 0.976 464 R CB -0.343 29.959 30.300 0.003 0.000 0.866 464 R HN 0.413 nan 8.270 nan 0.000 0.449 465 Q N 0.449 120.266 119.800 0.028 0.000 2.119 465 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 465 Q C 1.985 178.006 176.000 0.035 0.000 0.972 465 Q CA 1.264 57.083 55.803 0.027 0.000 0.847 465 Q CB 0.049 28.801 28.738 0.022 0.000 0.903 465 Q HN 0.144 nan 8.270 nan 0.000 0.433 466 M N 0.216 119.842 119.600 0.044 0.000 2.319 466 M HA 0.052 4.531 4.480 -0.000 0.000 0.265 466 M C 1.804 178.138 176.300 0.058 0.000 1.068 466 M CA 1.412 56.741 55.300 0.048 0.000 1.118 466 M CB -0.275 32.356 32.600 0.052 0.000 1.395 466 M HN 0.280 nan 8.290 nan 0.000 0.435 467 A N -0.236 122.625 122.820 0.068 0.000 1.940 467 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 467 A C 1.185 178.809 177.584 0.067 0.000 1.176 467 A CA 1.214 53.299 52.037 0.081 0.000 0.631 467 A CB -0.731 18.321 19.000 0.086 0.000 0.814 467 A HN 0.595 nan 8.150 nan 0.000 0.446 468 E N -1.882 118.348 120.200 0.051 0.000 2.369 468 E HA 0.321 4.671 4.350 -0.000 0.000 0.255 468 E C 0.551 177.176 176.600 0.042 0.000 1.172 468 E CA 0.056 56.481 56.400 0.043 0.000 0.932 468 E CB 0.624 30.343 29.700 0.031 0.000 1.040 468 E HN 0.391 nan 8.360 nan 0.000 0.454 469 K N -0.212 120.211 120.400 0.038 0.000 6.211 469 K HA -0.398 3.922 4.320 -0.000 0.000 0.464 469 K C 1.492 178.117 176.600 0.042 0.000 0.365 469 K CA 2.014 58.323 56.287 0.036 0.000 1.948 469 K CB -0.936 31.584 32.500 0.032 0.000 0.668 469 K HN 0.605 nan 8.250 nan 0.000 0.711 470 Q N 0.259 120.089 119.800 0.050 0.000 2.049 470 Q HA -0.082 4.257 4.340 -0.000 0.000 0.198 470 Q C 2.150 178.188 176.000 0.063 0.000 0.971 470 Q CA 1.630 57.468 55.803 0.058 0.000 0.833 470 Q CB -0.034 28.746 28.738 0.069 0.000 0.896 470 Q HN 0.493 nan 8.270 nan 0.000 0.434 471 L N 0.448 121.710 121.223 0.066 0.000 2.141 471 L HA 0.017 4.356 4.340 -0.000 0.000 0.209 471 L C 1.951 178.855 176.870 0.056 0.000 1.094 471 L CA 1.780 56.660 54.840 0.068 0.000 0.763 471 L CB -0.604 41.498 42.059 0.071 0.000 0.908 471 L HN 0.070 nan 8.230 nan 0.000 0.437 472 A N -0.823 122.026 122.820 0.048 0.000 2.168 472 A HA 0.276 4.596 4.320 -0.000 0.000 0.215 472 A C 1.994 179.602 177.584 0.040 0.000 1.152 472 A CA 1.032 53.094 52.037 0.041 0.000 0.716 472 A CB -0.741 18.279 19.000 0.035 0.000 0.794 472 A HN 0.527 nan 8.150 nan 0.000 0.465 473 A N -1.176 121.670 122.820 0.044 0.000 2.503 473 A HA 0.526 4.845 4.320 -0.000 0.000 0.263 473 A C 1.379 178.991 177.584 0.046 0.000 1.258 473 A CA -0.215 51.847 52.037 0.040 0.000 0.936 473 A CB -0.167 18.856 19.000 0.037 0.000 1.070 473 A HN 0.357 nan 8.150 nan 0.000 0.522 474 L N -0.801 120.454 121.223 0.054 0.000 2.395 474 L HA -0.008 4.331 4.340 -0.000 0.000 0.218 474 L C 2.550 179.457 176.870 0.061 0.000 1.130 474 L CA 0.875 55.752 54.840 0.061 0.000 0.826 474 L CB -0.202 41.897 42.059 0.068 0.000 0.941 474 L HN 0.526 nan 8.230 nan 0.000 0.451 475 G N 0.083 108.915 108.800 0.054 0.000 2.499 475 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 475 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 475 G C 0.926 175.854 174.900 0.048 0.000 1.109 475 G CA 0.953 46.085 45.100 0.053 0.000 0.749 475 G HN 0.358 nan 8.290 nan 0.000 0.568 476 D N 0.700 121.123 120.400 0.039 0.000 2.104 476 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 476 D C 2.308 178.621 176.300 0.022 0.000 0.994 476 D CA 0.965 54.980 54.000 0.026 0.000 0.830 476 D CB -0.132 40.681 40.800 0.022 0.000 0.959 476 D HN 0.409 nan 8.370 nan 0.000 0.452 477 I N -0.134 120.459 120.570 0.038 0.000 2.339 477 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 477 I C 2.069 178.230 176.117 0.074 0.000 1.096 477 I CA 0.488 61.807 61.300 0.031 0.000 1.408 477 I CB -0.381 37.652 38.000 0.055 0.000 1.092 477 I HN -0.055 nan 8.210 nan 0.000 0.423 478 L N 0.795 122.098 121.223 0.132 0.000 2.551 478 L HA -0.180 4.160 4.340 -0.000 0.000 0.230 478 L C 2.313 179.288 176.870 0.176 0.000 1.163 478 L CA 1.181 56.145 54.840 0.207 0.000 0.826 478 L CB -0.692 41.445 42.059 0.131 0.000 0.943 478 L HN 0.435 nan 8.230 nan 0.000 0.452 479 S N -1.660 114.095 115.700 0.091 0.000 2.441 479 S HA -0.019 4.450 4.470 -0.000 0.000 0.224 479 S C 1.728 176.343 174.600 0.025 0.000 1.043 479 S CA -0.146 58.089 58.200 0.058 0.000 0.948 479 S CB -0.026 63.191 63.200 0.029 0.000 0.810 479 S HN 0.220 nan 8.310 nan 0.000 0.504 480 K N 0.871 121.240 120.400 -0.053 0.000 2.589 480 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 480 K C -0.528 175.949 176.600 -0.205 0.000 1.040 480 K CA 0.465 56.658 56.287 -0.157 0.000 0.950 480 K CB -0.475 31.868 32.500 -0.261 0.000 0.781 480 K HN 0.514 nan 8.250 nan 0.000 0.486 481 Y N 1.170 121.465 120.300 -0.009 0.000 2.488 481 Y HA 0.135 4.685 4.550 0.000 0.000 0.325 481 Y C 0.874 176.767 175.900 -0.011 0.000 1.204 481 Y CA -1.212 56.880 58.100 -0.013 0.000 1.229 481 Y CB 0.802 39.255 38.460 -0.013 0.000 1.274 481 Y HN -0.106 nan 8.280 nan 0.000 0.493 482 E N 0.988 121.312 120.200 0.208 0.000 2.383 482 E HA -0.025 4.324 4.350 -0.000 0.000 0.264 482 E C 0.764 177.402 176.600 0.065 0.000 1.050 482 E CA -0.126 56.330 56.400 0.094 0.000 0.896 482 E CB 0.848 30.586 29.700 0.063 0.000 0.982 482 E HN 0.643 nan 8.360 nan 0.000 0.424 483 E N 1.922 122.145 120.200 0.037 0.000 2.171 483 E HA -0.207 4.142 4.350 -0.000 0.000 0.197 483 E C 1.002 177.599 176.600 -0.004 0.000 0.997 483 E CA 1.149 57.561 56.400 0.020 0.000 0.810 483 E CB 0.133 29.841 29.700 0.013 0.000 0.738 483 E HN 0.547 nan 8.360 nan 0.000 0.467 484 D N -1.099 119.292 120.400 -0.014 0.000 2.347 484 D HA -0.115 4.525 4.640 -0.000 0.000 0.215 484 D C 1.588 177.845 176.300 -0.072 0.000 0.976 484 D CA 0.383 54.358 54.000 -0.042 0.000 0.884 484 D CB -0.131 40.645 40.800 -0.040 0.000 0.915 484 D HN 0.164 nan 8.370 nan 0.000 0.526 485 R N 0.313 120.771 120.500 -0.070 0.000 2.225 485 R HA 0.082 4.421 4.340 -0.000 0.000 0.194 485 R C 2.517 178.703 176.300 -0.190 0.000 0.949 485 R CA 0.777 56.786 56.100 -0.151 0.000 1.088 485 R CB 0.100 30.300 30.300 -0.167 0.000 1.106 485 R HN 0.166 nan 8.270 nan 0.000 0.566 486 S N 1.068 116.714 115.700 -0.090 0.000 2.406 486 S HA -0.005 4.464 4.470 -0.000 0.000 0.228 486 S C 2.174 176.764 174.600 -0.017 0.000 1.020 486 S CA 0.799 58.974 58.200 -0.043 0.000 0.965 486 S CB 0.003 63.248 63.200 0.076 0.000 0.798 486 S HN 0.290 nan 8.310 nan 0.000 0.488 487 A N 3.670 126.482 122.820 -0.014 0.000 1.845 487 A HA 0.073 4.392 4.320 -0.000 0.000 0.215 487 A C 0.579 178.180 177.584 0.028 0.000 1.195 487 A CA 1.452 53.495 52.037 0.010 0.000 0.616 487 A CB -1.730 17.265 19.000 -0.009 0.000 0.832 487 A HN 0.601 nan 8.150 nan 0.000 0.443 488 P HA -0.171 nan 4.420 nan 0.000 0.217 488 P C 1.720 179.059 177.300 0.065 0.000 1.150 488 P CA 1.412 64.503 63.100 -0.015 0.000 0.832 488 P CB -0.248 31.353 31.700 -0.166 0.000 0.787 489 M N -0.175 119.412 119.600 -0.021 0.000 2.065 489 M HA -0.193 4.287 4.480 -0.000 0.000 0.259 489 M C 2.143 178.483 176.300 0.068 0.000 1.069 489 M CA 2.287 57.584 55.300 -0.006 0.000 1.110 489 M CB -1.051 31.478 32.600 -0.118 0.000 1.328 489 M HN -0.086 nan 8.290 nan 0.000 0.405 490 D N 0.042 120.484 120.400 0.071 0.000 2.123 490 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 490 D C 1.692 178.063 176.300 0.118 0.000 0.992 490 D CA 1.377 55.429 54.000 0.088 0.000 0.833 490 D CB -0.126 40.725 40.800 0.086 0.000 0.954 490 D HN 0.286 nan 8.370 nan 0.000 0.455 491 F N 1.007 120.977 119.950 0.033 0.000 2.065 491 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 491 F C 2.096 177.955 175.800 0.099 0.000 1.112 491 F CA 2.109 60.141 58.000 0.055 0.000 1.212 491 F CB -0.819 38.201 39.000 0.033 0.000 0.975 491 F HN 0.028 nan 8.300 nan 0.000 0.476 492 A N 0.267 123.118 122.820 0.052 0.000 1.858 492 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 492 A C 2.327 179.913 177.584 0.003 0.000 1.190 492 A CA 2.343 54.400 52.037 0.033 0.000 0.617 492 A CB -1.490 17.710 19.000 0.332 0.000 0.827 492 A HN 0.318 nan 8.150 nan 0.000 0.443 493 V N 1.394 121.340 119.914 0.054 0.000 2.231 493 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 493 V C 2.235 178.371 176.094 0.070 0.000 1.054 493 V CA 2.325 64.670 62.300 0.075 0.000 1.015 493 V CB -1.098 30.767 31.823 0.071 0.000 0.638 493 V HN 0.602 nan 8.190 nan 0.000 0.444 494 N N -0.188 118.519 118.700 0.013 0.000 2.309 494 N HA -0.120 4.620 4.740 -0.000 0.000 0.182 494 N C 1.823 177.302 175.510 -0.051 0.000 1.018 494 N CA 1.671 54.719 53.050 -0.002 0.000 0.876 494 N CB -0.538 37.947 38.487 -0.004 0.000 0.972 494 N HN 0.512 nan 8.380 nan 0.000 0.434 495 T N 0.550 115.005 114.554 -0.164 0.000 2.788 495 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 495 T C 1.551 176.238 174.700 -0.022 0.000 1.044 495 T CA 0.776 62.752 62.100 -0.206 0.000 1.139 495 T CB -0.248 68.350 68.868 -0.450 0.000 0.867 495 T HN 0.219 nan 8.240 nan 0.000 0.454 496 F N 0.914 120.821 119.950 -0.073 0.000 2.219 496 F HA 0.117 4.644 4.527 -0.001 0.000 0.294 496 F C 2.140 177.965 175.800 0.042 0.000 1.086 496 F CA 0.668 58.662 58.000 -0.011 0.000 1.330 496 F CB -0.193 38.804 39.000 -0.005 0.000 1.047 496 F HN -0.063 nan 8.300 nan 0.000 0.495 497 M N 0.462 120.149 119.600 0.146 0.000 2.080 497 M HA -0.193 4.286 4.480 -0.000 0.000 0.260 497 M C 2.636 178.915 176.300 -0.035 0.000 1.068 497 M CA 1.986 57.330 55.300 0.074 0.000 1.109 497 M CB -1.805 30.859 32.600 0.107 0.000 1.342 497 M HN 0.361 nan 8.290 nan 0.000 0.405 498 S N -0.877 114.806 115.700 -0.027 0.000 2.399 498 S HA -0.202 4.267 4.470 -0.000 0.000 0.231 498 S C 1.918 176.468 174.600 -0.083 0.000 1.022 498 S CA 1.300 59.474 58.200 -0.043 0.000 0.983 498 S CB -0.947 62.238 63.200 -0.024 0.000 0.803 498 S HN 0.545 nan 8.310 nan 0.000 0.480 499 H N 1.350 120.295 119.070 -0.210 0.000 2.555 499 H HA 0.355 4.911 4.556 -0.001 0.000 0.269 499 H C 1.465 176.607 175.328 -0.311 0.000 0.988 499 H CA 0.913 56.810 56.048 -0.251 0.000 1.178 499 H CB -0.168 29.416 29.762 -0.295 0.000 1.373 499 H HN 0.570 nan 8.280 nan 0.000 0.588 500 A N -0.501 122.173 122.820 -0.242 0.000 2.465 500 A HA 0.348 4.667 4.320 -0.000 0.000 0.255 500 A C 1.447 178.953 177.584 -0.130 0.000 1.274 500 A CA 0.386 52.294 52.037 -0.215 0.000 0.920 500 A CB -0.266 18.601 19.000 -0.222 0.000 1.033 500 A HN 0.410 nan 8.150 nan 0.000 0.516 501 G N 0.181 108.902 108.800 -0.133 0.000 2.314 501 G HA2 -0.185 3.774 3.960 -0.000 0.000 0.292 501 G HA3 -0.185 3.774 3.960 -0.000 0.000 0.292 501 G C -0.080 174.790 174.900 -0.049 0.000 1.059 501 G CA 0.588 45.633 45.100 -0.092 0.000 0.982 501 G HN 0.310 nan 8.290 nan 0.000 0.505 502 I N 0.000 120.550 120.570 -0.034 0.000 2.984 502 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 502 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 502 I CB 0.000 38.015 38.000 0.025 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494