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 2ion_1_A DATA FIRST_RESID 322 DATA SEQUENCE QPVNHLVKEI DMLLKEYLLS GDISEAEHCL KELEVPHFHH ELVYEAIVMV DATA SEQUENCE LESTGESAFK MILDLLKSLW KSSTITIDQM KRGYERIYNE IPDINLDVPH DATA SEQUENCE SYSVLERFVE ECFQAGIISK QLRDLCPSR 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 322 Q HA 0.000 nan 4.340 nan 0.000 0.214 322 Q C 0.000 175.982 176.000 -0.031 0.000 1.003 322 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 322 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 323 P HA 0.131 nan 4.420 nan 0.000 0.269 323 P C -1.005 176.236 177.300 -0.097 0.000 1.209 323 P CA -0.493 62.574 63.100 -0.056 0.000 0.776 323 P CB 0.511 32.187 31.700 -0.042 0.000 0.876 324 V N 3.300 123.117 119.914 -0.162 0.000 2.617 324 V HA -0.066 4.051 4.120 -0.004 0.000 0.304 324 V C 0.921 176.818 176.094 -0.329 0.000 1.040 324 V CA 0.217 62.356 62.300 -0.269 0.000 1.149 324 V CB -0.122 31.454 31.823 -0.411 0.000 0.914 324 V HN 0.616 nan 8.190 nan 0.000 0.487 325 N N 4.302 122.880 118.700 -0.203 0.000 2.500 325 N HA 0.138 4.875 4.740 -0.004 0.000 0.236 325 N C 0.976 176.416 175.510 -0.116 0.000 1.022 325 N CA -0.264 52.709 53.050 -0.129 0.000 0.935 325 N CB 0.491 38.965 38.487 -0.023 0.000 1.147 325 N HN 0.657 nan 8.380 nan 0.000 0.512 326 H N 2.357 121.420 119.070 -0.010 0.000 2.421 326 H HA -0.110 4.443 4.556 -0.004 0.000 0.298 326 H C 1.433 176.767 175.328 0.010 0.000 1.087 326 H CA 0.885 56.931 56.048 -0.003 0.000 1.330 326 H CB 0.509 30.261 29.762 -0.017 0.000 1.388 326 H HN 0.412 nan 8.280 nan 0.000 0.526 327 L N 0.589 121.880 121.223 0.113 0.000 2.131 327 L HA -0.073 4.265 4.340 -0.004 0.000 0.206 327 L C 2.403 179.390 176.870 0.194 0.000 1.087 327 L CA 0.884 55.787 54.840 0.105 0.000 0.767 327 L CB -0.598 41.450 42.059 -0.018 0.000 0.917 327 L HN -0.081 nan 8.230 nan 0.000 0.441 328 V N 0.034 120.072 119.914 0.207 0.000 2.287 328 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 328 V C 2.719 178.877 176.094 0.106 0.000 1.053 328 V CA 1.766 64.180 62.300 0.189 0.000 1.027 328 V CB -0.799 31.114 31.823 0.150 0.000 0.646 328 V HN 0.403 nan 8.190 nan 0.000 0.447 329 K N -0.175 120.271 120.400 0.075 0.000 2.032 329 K HA -0.173 4.145 4.320 -0.004 0.000 0.209 329 K C 2.105 178.744 176.600 0.066 0.000 1.048 329 K CA 1.354 57.675 56.287 0.056 0.000 0.927 329 K CB -0.527 32.000 32.500 0.044 0.000 0.712 329 K HN 0.476 nan 8.250 nan 0.000 0.441 330 E N 0.707 120.956 120.200 0.083 0.000 2.077 330 E HA -0.089 4.259 4.350 -0.004 0.000 0.193 330 E C 2.256 178.895 176.600 0.064 0.000 0.989 330 E CA 0.691 57.133 56.400 0.071 0.000 0.800 330 E CB -0.225 29.519 29.700 0.073 0.000 0.746 330 E HN 0.332 nan 8.360 nan 0.000 0.452 331 I N 1.157 121.776 120.570 0.081 0.000 2.226 331 I HA -0.274 3.894 4.170 -0.004 0.000 0.245 331 I C 2.317 178.455 176.117 0.035 0.000 1.100 331 I CA 1.377 62.711 61.300 0.056 0.000 1.374 331 I CB -0.230 37.809 38.000 0.064 0.000 1.057 331 I HN 0.037 nan 8.210 nan 0.000 0.413 332 D N 0.894 121.318 120.400 0.040 0.000 2.104 332 D HA -0.221 4.417 4.640 -0.004 0.000 0.194 332 D C 2.332 178.650 176.300 0.031 0.000 0.994 332 D CA 1.651 55.668 54.000 0.028 0.000 0.830 332 D CB 0.012 40.830 40.800 0.029 0.000 0.959 332 D HN 0.167 nan 8.370 nan 0.000 0.452 333 M N -0.234 119.388 119.600 0.037 0.000 2.159 333 M HA -0.084 4.394 4.480 -0.004 0.000 0.263 333 M C 2.359 178.686 176.300 0.044 0.000 1.063 333 M CA 0.795 56.118 55.300 0.037 0.000 1.110 333 M CB -0.252 32.371 32.600 0.038 0.000 1.374 333 M HN 0.208 nan 8.290 nan 0.000 0.411 334 L N 0.544 121.793 121.223 0.042 0.000 2.012 334 L HA -0.233 4.105 4.340 -0.004 0.000 0.210 334 L C 2.170 179.084 176.870 0.073 0.000 1.073 334 L CA 1.480 56.346 54.840 0.044 0.000 0.748 334 L CB -0.158 41.912 42.059 0.019 0.000 0.891 334 L HN 0.274 nan 8.230 nan 0.000 0.431 335 L N -0.436 120.825 121.223 0.063 0.000 2.093 335 L HA -0.192 4.146 4.340 -0.004 0.000 0.208 335 L C 2.656 179.593 176.870 0.111 0.000 1.085 335 L CA 1.269 56.170 54.840 0.101 0.000 0.755 335 L CB -0.391 41.695 42.059 0.045 0.000 0.904 335 L HN 0.228 nan 8.230 nan 0.000 0.435 336 K N -0.190 120.247 120.400 0.061 0.000 2.057 336 K HA -0.214 4.103 4.320 -0.004 0.000 0.206 336 K C 2.009 178.636 176.600 0.045 0.000 1.050 336 K CA 1.303 57.612 56.287 0.036 0.000 0.935 336 K CB -0.052 32.460 32.500 0.021 0.000 0.715 336 K HN 0.091 nan 8.250 nan 0.000 0.439 337 E N 0.780 121.020 120.200 0.067 0.000 2.110 337 E HA -0.239 4.109 4.350 -0.004 0.000 0.193 337 E C 1.814 178.482 176.600 0.112 0.000 0.988 337 E CA 1.274 57.719 56.400 0.074 0.000 0.804 337 E CB -0.327 29.418 29.700 0.074 0.000 0.745 337 E HN 0.337 nan 8.360 nan 0.000 0.458 338 Y N 0.762 121.067 120.300 0.008 0.000 2.163 338 Y HA -0.062 4.486 4.550 -0.002 0.000 0.288 338 Y C 1.842 177.747 175.900 0.010 0.000 1.136 338 Y CA 1.701 59.807 58.100 0.010 0.000 1.147 338 Y CB -0.415 38.048 38.460 0.005 0.000 0.987 338 Y HN 0.079 nan 8.280 nan 0.000 0.509 339 L N -0.625 120.492 121.223 -0.177 0.000 2.083 339 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 339 L C 2.418 179.185 176.870 -0.172 0.000 1.083 339 L CA 1.296 55.978 54.840 -0.264 0.000 0.752 339 L CB -0.612 41.372 42.059 -0.126 0.000 0.899 339 L HN 0.268 nan 8.230 nan 0.000 0.433 340 L N -0.788 120.386 121.223 -0.082 0.000 2.131 340 L HA -0.109 4.229 4.340 -0.004 0.000 0.206 340 L C 2.732 179.577 176.870 -0.043 0.000 1.087 340 L CA 1.356 56.167 54.840 -0.048 0.000 0.767 340 L CB -0.325 41.724 42.059 -0.016 0.000 0.917 340 L HN 0.331 nan 8.230 nan 0.000 0.441 341 S N -1.084 114.599 115.700 -0.027 0.000 2.486 341 S HA 0.107 4.575 4.470 -0.004 0.000 0.220 341 S C 1.698 176.290 174.600 -0.014 0.000 1.011 341 S CA 0.443 58.643 58.200 0.000 0.000 0.921 341 S CB 0.343 63.569 63.200 0.045 0.000 0.785 341 S HN 0.465 nan 8.310 nan 0.000 0.517 342 G N 1.578 110.326 108.800 -0.086 0.000 2.166 342 G HA2 -0.269 3.688 3.960 -0.004 0.000 0.260 342 G HA3 -0.269 3.688 3.960 -0.004 0.000 0.260 342 G C -0.159 174.810 174.900 0.114 0.000 0.986 342 G CA 0.396 45.436 45.100 -0.100 0.000 0.683 342 G HN 0.637 nan 8.290 nan 0.000 0.527 343 D N 0.173 120.698 120.400 0.209 0.000 2.453 343 D HA 0.342 4.980 4.640 -0.004 0.000 0.223 343 D C 1.585 178.058 176.300 0.288 0.000 1.183 343 D CA -0.475 53.654 54.000 0.215 0.000 0.933 343 D CB -0.041 40.838 40.800 0.131 0.000 1.038 343 D HN 0.247 nan 8.370 nan 0.000 0.513 344 I N 2.447 123.177 120.570 0.267 0.000 2.286 344 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 344 I C 1.976 178.075 176.117 -0.029 0.000 1.115 344 I CA 0.827 62.155 61.300 0.047 0.000 1.392 344 I CB 0.165 38.213 38.000 0.080 0.000 1.065 344 I HN 0.271 nan 8.210 nan 0.000 0.418 345 S N 0.354 116.071 115.700 0.028 0.000 2.368 345 S HA -0.302 4.166 4.470 -0.004 0.000 0.225 345 S C 2.045 176.672 174.600 0.045 0.000 1.030 345 S CA 1.951 60.163 58.200 0.021 0.000 0.999 345 S CB -0.401 62.812 63.200 0.020 0.000 0.844 345 S HN 0.622 nan 8.310 nan 0.000 0.459 346 E N 0.393 120.629 120.200 0.061 0.000 2.085 346 E HA -0.139 4.209 4.350 -0.004 0.000 0.194 346 E C 2.106 178.747 176.600 0.069 0.000 0.994 346 E CA 1.127 57.582 56.400 0.092 0.000 0.801 346 E CB -0.455 29.301 29.700 0.094 0.000 0.743 346 E HN 0.610 nan 8.360 nan 0.000 0.453 347 A N 1.133 123.951 122.820 -0.005 0.000 1.877 347 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 347 A C 1.955 179.480 177.584 -0.099 0.000 1.186 347 A CA 1.777 53.756 52.037 -0.098 0.000 0.620 347 A CB -0.572 18.218 19.000 -0.349 0.000 0.822 347 A HN 0.369 nan 8.150 nan 0.000 0.443 348 E N -1.473 118.672 120.200 -0.091 0.000 2.051 348 E HA -0.247 4.101 4.350 -0.004 0.000 0.192 348 E C 2.012 178.609 176.600 -0.006 0.000 0.991 348 E CA 1.446 57.808 56.400 -0.063 0.000 0.799 348 E CB -0.330 29.344 29.700 -0.044 0.000 0.748 348 E HN 0.859 nan 8.360 nan 0.000 0.449 349 H N 0.541 119.587 119.070 -0.040 0.000 2.319 349 H HA -0.156 4.398 4.556 -0.004 0.000 0.299 349 H C 2.236 177.558 175.328 -0.011 0.000 1.092 349 H CA 1.827 57.864 56.048 -0.019 0.000 1.302 349 H CB -0.669 29.087 29.762 -0.010 0.000 1.373 349 H HN 0.269 nan 8.280 nan 0.000 0.497 350 C N -0.164 119.057 119.300 -0.131 0.000 2.413 350 C HA -0.114 4.344 4.460 -0.004 0.000 0.276 350 C C 2.805 177.716 174.990 -0.130 0.000 1.248 350 C CA 1.152 60.080 59.018 -0.149 0.000 1.742 350 C CB -1.586 26.135 27.740 -0.031 0.000 2.017 350 C HN 0.695 nan 8.230 nan 0.000 0.481 351 L N 1.548 122.713 121.223 -0.097 0.000 2.017 351 L HA -0.090 4.247 4.340 -0.004 0.000 0.208 351 L C 2.585 179.435 176.870 -0.033 0.000 1.073 351 L CA 2.051 56.849 54.840 -0.069 0.000 0.745 351 L CB -0.906 41.074 42.059 -0.131 0.000 0.894 351 L HN 0.332 nan 8.230 nan 0.000 0.432 352 K N -0.593 119.768 120.400 -0.066 0.000 2.063 352 K HA -0.171 4.147 4.320 -0.004 0.000 0.208 352 K C 1.921 178.480 176.600 -0.069 0.000 1.048 352 K CA 1.526 57.792 56.287 -0.035 0.000 0.928 352 K CB -0.246 32.233 32.500 -0.035 0.000 0.713 352 K HN 0.346 nan 8.250 nan 0.000 0.442 353 E N 0.990 121.082 120.200 -0.179 0.000 2.204 353 E HA -0.151 4.197 4.350 -0.004 0.000 0.195 353 E C 2.019 178.578 176.600 -0.068 0.000 0.990 353 E CA 0.841 57.145 56.400 -0.159 0.000 0.821 353 E CB -0.137 29.398 29.700 -0.275 0.000 0.750 353 E HN 0.363 nan 8.360 nan 0.000 0.477 354 L N 0.367 121.568 121.223 -0.036 0.000 2.201 354 L HA -0.093 4.245 4.340 -0.004 0.000 0.212 354 L C 0.430 177.315 176.870 0.025 0.000 1.105 354 L CA 0.621 55.466 54.840 0.009 0.000 0.775 354 L CB -0.456 41.632 42.059 0.048 0.000 0.913 354 L HN 0.101 nan 8.230 nan 0.000 0.440 355 E N -0.468 119.753 120.200 0.036 0.000 2.287 355 E HA -0.167 4.181 4.350 -0.004 0.000 0.229 355 E C -0.216 176.402 176.600 0.030 0.000 1.194 355 E CA 0.395 56.812 56.400 0.028 0.000 0.704 355 E CB -1.377 28.327 29.700 0.007 0.000 1.216 355 E HN 0.409 nan 8.360 nan 0.000 0.381 356 V N -3.515 116.430 119.914 0.051 0.000 2.647 356 V HA 0.237 4.355 4.120 -0.004 0.000 0.305 356 V C -1.438 174.546 176.094 -0.182 0.000 1.162 356 V CA -0.882 61.436 62.300 0.030 0.000 1.248 356 V CB 0.555 32.452 31.823 0.123 0.000 1.508 356 V HN 0.002 nan 8.190 nan 0.000 0.647 357 P HA -0.139 nan 4.420 nan 0.000 0.220 357 P C 1.001 177.947 177.300 -0.591 0.000 1.148 357 P CA 1.432 64.046 63.100 -0.810 0.000 0.803 357 P CB -0.005 31.434 31.700 -0.435 0.000 0.782 358 H N -2.695 116.297 119.070 -0.131 0.000 2.543 358 H HA 0.119 4.673 4.556 -0.004 0.000 0.269 358 H C 0.515 175.970 175.328 0.212 0.000 1.005 358 H CA 0.337 56.411 56.048 0.044 0.000 1.146 358 H CB -0.079 29.715 29.762 0.053 0.000 1.353 358 H HN 0.147 nan 8.280 nan 0.000 0.595 359 F N -0.258 119.676 119.950 -0.027 0.000 2.724 359 F HA 0.162 4.687 4.527 -0.003 0.000 0.310 359 F C 1.445 177.170 175.800 -0.126 0.000 1.107 359 F CA -0.396 57.526 58.000 -0.131 0.000 1.218 359 F CB -0.013 38.936 39.000 -0.085 0.000 1.042 359 F HN 0.114 nan 8.300 nan 0.000 0.540 360 H N -1.677 117.374 119.070 -0.032 0.000 2.489 360 H HA -0.175 4.379 4.556 -0.003 0.000 0.293 360 H C 1.939 177.186 175.328 -0.135 0.000 1.066 360 H CA 1.373 57.375 56.048 -0.077 0.000 1.305 360 H CB 0.018 29.785 29.762 0.008 0.000 1.386 360 H HN 0.540 nan 8.280 nan 0.000 0.551 361 H N 0.044 119.133 119.070 0.031 0.000 2.457 361 H HA -0.117 4.437 4.556 -0.004 0.000 0.297 361 H C 2.030 177.260 175.328 -0.163 0.000 1.092 361 H CA 1.503 57.526 56.048 -0.042 0.000 1.309 361 H CB -0.056 29.684 29.762 -0.035 0.000 1.382 361 H HN 0.278 nan 8.280 nan 0.000 0.535 362 E N 0.780 120.429 120.200 -0.918 0.000 2.107 362 E HA -0.084 4.264 4.350 -0.004 0.000 0.191 362 E C 2.195 178.592 176.600 -0.339 0.000 0.982 362 E CA 0.664 56.597 56.400 -0.779 0.000 0.809 362 E CB -0.312 28.371 29.700 -1.695 0.000 0.756 362 E HN 0.466 nan 8.360 nan 0.000 0.459 363 L N 0.305 121.367 121.223 -0.270 0.000 2.017 363 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 363 L C 2.084 178.887 176.870 -0.112 0.000 1.073 363 L CA 1.575 56.332 54.840 -0.138 0.000 0.745 363 L CB -0.950 41.031 42.059 -0.131 0.000 0.894 363 L HN 0.158 nan 8.230 nan 0.000 0.432 364 V N -0.376 119.485 119.914 -0.089 0.000 2.261 364 V HA -0.349 3.769 4.120 -0.004 0.000 0.246 364 V C 2.382 178.374 176.094 -0.169 0.000 1.047 364 V CA 2.115 64.351 62.300 -0.107 0.000 1.015 364 V CB -1.011 30.783 31.823 -0.047 0.000 0.642 364 V HN 0.533 nan 8.190 nan 0.000 0.446 365 Y N 1.248 121.418 120.300 -0.218 0.000 2.097 365 Y HA -0.276 4.272 4.550 -0.003 0.000 0.282 365 Y C 2.627 178.405 175.900 -0.202 0.000 1.152 365 Y CA 2.330 60.302 58.100 -0.213 0.000 1.136 365 Y CB -0.206 38.161 38.460 -0.156 0.000 0.975 365 Y HN 0.339 nan 8.280 nan 0.000 0.498 366 E N -0.153 120.010 120.200 -0.063 0.000 2.106 366 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 366 E C 2.345 178.828 176.600 -0.195 0.000 0.984 366 E CA 0.766 57.099 56.400 -0.112 0.000 0.806 366 E CB -0.313 29.372 29.700 -0.026 0.000 0.750 366 E HN 0.600 nan 8.360 nan 0.000 0.458 367 A N 1.414 124.120 122.820 -0.190 0.000 1.877 367 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 367 A C 2.177 179.558 177.584 -0.338 0.000 1.186 367 A CA 1.135 53.055 52.037 -0.195 0.000 0.620 367 A CB -0.553 18.361 19.000 -0.144 0.000 0.822 367 A HN 0.127 nan 8.150 nan 0.000 0.443 368 I N -0.488 119.809 120.570 -0.456 0.000 2.315 368 I HA -0.175 3.992 4.170 -0.004 0.000 0.248 368 I C 2.302 178.107 176.117 -0.521 0.000 1.117 368 I CA 0.814 61.736 61.300 -0.630 0.000 1.404 368 I CB -0.304 37.305 38.000 -0.652 0.000 1.071 368 I HN 0.136 nan 8.210 nan 0.000 0.419 369 V N 0.781 120.396 119.914 -0.499 0.000 2.332 369 V HA -0.335 3.782 4.120 -0.004 0.000 0.248 369 V C 2.486 178.418 176.094 -0.270 0.000 1.055 369 V CA 2.025 64.083 62.300 -0.403 0.000 1.038 369 V CB -0.521 31.050 31.823 -0.420 0.000 0.651 369 V HN 0.405 nan 8.190 nan 0.000 0.450 370 M N -0.916 118.541 119.600 -0.238 0.000 2.159 370 M HA -0.147 4.330 4.480 -0.004 0.000 0.263 370 M C 2.176 178.377 176.300 -0.166 0.000 1.063 370 M CA 1.462 56.665 55.300 -0.162 0.000 1.110 370 M CB -0.451 32.078 32.600 -0.119 0.000 1.374 370 M HN 0.243 nan 8.290 nan 0.000 0.411 371 V N 0.812 120.573 119.914 -0.255 0.000 2.295 371 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 371 V C 2.243 178.246 176.094 -0.152 0.000 1.049 371 V CA 1.671 63.829 62.300 -0.237 0.000 1.024 371 V CB -0.627 30.882 31.823 -0.524 0.000 0.648 371 V HN 0.470 nan 8.190 nan 0.000 0.447 372 L N -0.357 120.745 121.223 -0.202 0.000 2.191 372 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 372 L C 2.304 179.122 176.870 -0.087 0.000 1.103 372 L CA 1.499 56.261 54.840 -0.130 0.000 0.769 372 L CB -0.524 41.432 42.059 -0.173 0.000 0.908 372 L HN 0.414 nan 8.230 nan 0.000 0.438 373 E N -0.441 119.701 120.200 -0.097 0.000 2.474 373 E HA 0.002 4.349 4.350 -0.004 0.000 0.194 373 E C 1.023 177.597 176.600 -0.043 0.000 1.041 373 E CA 0.080 56.440 56.400 -0.066 0.000 0.874 373 E CB 0.318 29.975 29.700 -0.072 0.000 0.914 373 E HN 0.464 nan 8.360 nan 0.000 0.498 374 S N -0.070 115.607 115.700 -0.037 0.000 2.661 374 S HA 0.321 4.789 4.470 -0.004 0.000 0.265 374 S C 0.299 174.897 174.600 -0.002 0.000 1.225 374 S CA -0.600 57.589 58.200 -0.018 0.000 0.986 374 S CB 1.712 64.907 63.200 -0.009 0.000 1.008 374 S HN -0.159 nan 8.310 nan 0.000 0.565 375 T N 0.531 115.085 114.554 0.001 0.000 2.887 375 T HA 0.739 5.086 4.350 -0.004 0.000 0.288 375 T C 0.467 175.170 174.700 0.006 0.000 1.021 375 T CA 0.417 62.518 62.100 0.003 0.000 1.000 375 T CB 0.826 69.691 68.868 -0.004 0.000 1.034 375 T HN 1.617 nan 8.240 nan 0.000 0.467 376 G N 1.243 110.044 108.800 0.002 0.000 2.645 376 G HA2 0.022 3.979 3.960 -0.004 0.000 0.239 376 G HA3 0.022 3.979 3.960 -0.004 0.000 0.239 376 G C 0.331 175.232 174.900 0.002 0.000 1.331 376 G CA 0.676 45.773 45.100 -0.005 0.000 0.890 376 G HN 1.069 nan 8.290 nan 0.000 0.572 377 E N -1.283 118.914 120.200 -0.004 0.000 2.526 377 E HA 0.538 4.885 4.350 -0.004 0.000 0.208 377 E C 2.321 178.961 176.600 0.067 0.000 0.997 377 E CA 1.501 57.899 56.400 -0.004 0.000 0.961 377 E CB 0.273 29.935 29.700 -0.063 0.000 1.030 377 E HN 1.289 nan 8.360 nan 0.000 0.483 378 S N -0.004 115.723 115.700 0.046 0.000 2.345 378 S HA 0.034 4.502 4.470 -0.004 0.000 0.220 378 S C 2.474 177.112 174.600 0.063 0.000 1.031 378 S CA 1.750 59.973 58.200 0.039 0.000 0.996 378 S CB -0.322 62.877 63.200 -0.001 0.000 0.882 378 S HN 0.805 nan 8.310 nan 0.000 0.445 379 A N 0.614 123.469 122.820 0.057 0.000 1.933 379 A HA -0.002 4.316 4.320 -0.004 0.000 0.218 379 A C 1.945 179.612 177.584 0.138 0.000 1.175 379 A CA 1.572 53.636 52.037 0.044 0.000 0.628 379 A CB -1.077 17.927 19.000 0.006 0.000 0.814 379 A HN 0.633 nan 8.150 nan 0.000 0.444 380 F N 1.279 121.251 119.950 0.037 0.000 2.043 380 F HA -0.233 4.295 4.527 0.002 0.000 0.297 380 F C 2.657 178.580 175.800 0.205 0.000 1.121 380 F CA 2.568 60.648 58.000 0.133 0.000 1.199 380 F CB -0.506 38.574 39.000 0.133 0.000 0.968 380 F HN 0.162 nan 8.300 nan 0.000 0.478 381 K N 0.261 120.965 120.400 0.508 0.000 2.057 381 K HA -0.157 4.161 4.320 -0.004 0.000 0.207 381 K C 2.285 179.027 176.600 0.237 0.000 1.049 381 K CA 1.698 58.197 56.287 0.354 0.000 0.931 381 K CB -0.609 32.022 32.500 0.218 0.000 0.714 381 K HN 0.547 nan 8.250 nan 0.000 0.440 382 M N -0.248 119.456 119.600 0.173 0.000 2.117 382 M HA -0.080 4.398 4.480 -0.004 0.000 0.262 382 M C 2.050 178.548 176.300 0.329 0.000 1.065 382 M CA 1.551 56.944 55.300 0.155 0.000 1.114 382 M CB -0.244 32.285 32.600 -0.118 0.000 1.361 382 M HN 0.208 nan 8.290 nan 0.000 0.408 383 I N -0.043 120.681 120.570 0.256 0.000 2.353 383 I HA -0.220 3.947 4.170 -0.004 0.000 0.248 383 I C 2.372 178.661 176.117 0.286 0.000 1.119 383 I CA 0.993 62.443 61.300 0.250 0.000 1.417 383 I CB -1.344 36.694 38.000 0.064 0.000 1.078 383 I HN 0.302 nan 8.210 nan 0.000 0.421 384 L N 1.514 122.926 121.223 0.315 0.000 1.990 384 L HA -0.259 4.079 4.340 -0.004 0.000 0.213 384 L C 2.036 178.980 176.870 0.122 0.000 1.072 384 L CA 2.119 57.050 54.840 0.152 0.000 0.755 384 L CB -0.892 41.184 42.059 0.029 0.000 0.889 384 L HN 0.170 nan 8.230 nan 0.000 0.432 385 D N -0.777 119.717 120.400 0.156 0.000 2.144 385 D HA -0.174 4.464 4.640 -0.004 0.000 0.199 385 D C 2.158 178.522 176.300 0.106 0.000 0.984 385 D CA 1.487 55.565 54.000 0.131 0.000 0.834 385 D CB -0.222 40.672 40.800 0.157 0.000 0.955 385 D HN 0.366 nan 8.370 nan 0.000 0.465 386 L N 0.544 121.838 121.223 0.118 0.000 2.005 386 L HA -0.077 4.260 4.340 -0.004 0.000 0.207 386 L C 2.148 179.024 176.870 0.011 0.000 1.072 386 L CA 1.401 56.225 54.840 -0.026 0.000 0.744 386 L CB -0.564 41.395 42.059 -0.167 0.000 0.895 386 L HN -0.007 nan 8.230 nan 0.000 0.433 387 L N -0.388 120.883 121.223 0.081 0.000 2.083 387 L HA -0.231 4.107 4.340 -0.004 0.000 0.209 387 L C 2.671 179.626 176.870 0.141 0.000 1.083 387 L CA 1.533 56.444 54.840 0.118 0.000 0.752 387 L CB -0.780 41.390 42.059 0.185 0.000 0.899 387 L HN 0.378 nan 8.230 nan 0.000 0.433 388 K N 0.521 120.987 120.400 0.109 0.000 2.032 388 K HA -0.219 4.099 4.320 -0.004 0.000 0.209 388 K C 2.395 179.069 176.600 0.124 0.000 1.048 388 K CA 2.051 58.408 56.287 0.116 0.000 0.927 388 K CB -0.039 32.503 32.500 0.069 0.000 0.712 388 K HN 0.392 nan 8.250 nan 0.000 0.441 389 S N 1.075 116.817 115.700 0.071 0.000 2.356 389 S HA -0.144 4.323 4.470 -0.004 0.000 0.223 389 S C 2.189 176.805 174.600 0.026 0.000 1.032 389 S CA 1.130 59.351 58.200 0.035 0.000 1.005 389 S CB -0.730 62.472 63.200 0.002 0.000 0.867 389 S HN 0.324 nan 8.310 nan 0.000 0.449 390 L N -0.110 121.132 121.223 0.031 0.000 2.046 390 L HA -0.069 4.269 4.340 -0.004 0.000 0.208 390 L C 2.731 179.642 176.870 0.069 0.000 1.077 390 L CA 1.740 56.592 54.840 0.019 0.000 0.747 390 L CB -0.691 41.360 42.059 -0.013 0.000 0.896 390 L HN 0.541 nan 8.230 nan 0.000 0.432 391 W N 1.936 123.232 121.300 -0.007 0.000 2.354 391 W HA -0.220 4.438 4.660 -0.004 0.000 0.315 391 W C 2.239 178.756 176.519 -0.003 0.000 1.206 391 W CA 1.538 58.885 57.345 0.003 0.000 1.290 391 W CB -0.068 29.396 29.460 0.007 0.000 1.152 391 W HN 0.077 nan 8.180 nan 0.000 0.489 392 K N 0.208 120.589 120.400 -0.032 0.000 2.211 392 K HA -0.081 4.236 4.320 -0.004 0.000 0.203 392 K C 1.853 178.344 176.600 -0.181 0.000 1.050 392 K CA 1.500 57.715 56.287 -0.121 0.000 0.945 392 K CB -0.226 32.296 32.500 0.038 0.000 0.732 392 K HN -0.055 nan 8.250 nan 0.000 0.451 393 S N 0.310 115.925 115.700 -0.141 0.000 2.593 393 S HA -0.000 4.467 4.470 -0.004 0.000 0.217 393 S C 0.544 175.049 174.600 -0.158 0.000 0.966 393 S CA 0.090 58.219 58.200 -0.119 0.000 0.914 393 S CB 0.350 63.511 63.200 -0.066 0.000 0.776 393 S HN 0.287 nan 8.310 nan 0.000 0.523 394 S N 0.278 115.815 115.700 -0.271 0.000 3.586 394 S HA -0.187 4.281 4.470 -0.004 0.000 0.309 394 S C 1.000 175.510 174.600 -0.151 0.000 1.195 394 S CA 1.072 59.102 58.200 -0.282 0.000 0.895 394 S CB -1.968 61.102 63.200 -0.216 0.000 0.983 394 S HN 0.643 nan 8.310 nan 0.000 0.563 395 T N 0.646 115.140 114.554 -0.101 0.000 2.978 395 T HA 0.307 4.654 4.350 -0.004 0.000 0.262 395 T C 0.840 175.600 174.700 0.099 0.000 1.063 395 T CA 0.999 63.096 62.100 -0.005 0.000 1.140 395 T CB 0.093 68.942 68.868 -0.032 0.000 0.886 395 T HN 0.572 nan 8.240 nan 0.000 0.470 396 I N 2.482 123.104 120.570 0.086 0.000 2.406 396 I HA 0.272 4.439 4.170 -0.004 0.000 0.290 396 I C 0.551 176.778 176.117 0.184 0.000 0.999 396 I CA -0.980 60.463 61.300 0.238 0.000 1.124 396 I CB 1.942 40.101 38.000 0.265 0.000 1.289 396 I HN 0.106 nan 8.210 nan 0.000 0.441 397 T N 2.040 116.693 114.554 0.165 0.000 2.813 397 T HA 0.140 4.488 4.350 -0.004 0.000 0.297 397 T C 1.048 175.957 174.700 0.349 0.000 1.036 397 T CA -0.462 61.727 62.100 0.148 0.000 1.044 397 T CB 1.396 70.300 68.868 0.059 0.000 0.993 397 T HN 0.496 nan 8.240 nan 0.000 0.535 398 I N 0.687 121.489 120.570 0.386 0.000 2.286 398 I HA -0.057 4.111 4.170 -0.004 0.000 0.248 398 I C 1.985 178.214 176.117 0.186 0.000 1.115 398 I CA 1.578 63.108 61.300 0.384 0.000 1.392 398 I CB -0.745 37.452 38.000 0.328 0.000 1.065 398 I HN 0.940 nan 8.210 nan 0.000 0.418 399 D N -0.653 119.834 120.400 0.145 0.000 2.117 399 D HA -0.213 4.425 4.640 -0.004 0.000 0.197 399 D C 2.052 178.419 176.300 0.112 0.000 0.987 399 D CA 1.221 55.280 54.000 0.099 0.000 0.829 399 D CB 0.021 40.870 40.800 0.082 0.000 0.961 399 D HN 0.355 nan 8.370 nan 0.000 0.460 400 Q N -0.599 119.291 119.800 0.150 0.000 2.123 400 Q HA -0.084 4.254 4.340 -0.004 0.000 0.199 400 Q C 2.081 178.209 176.000 0.213 0.000 0.966 400 Q CA 0.672 56.590 55.803 0.192 0.000 0.845 400 Q CB -0.325 28.535 28.738 0.203 0.000 0.907 400 Q HN 0.378 nan 8.270 nan 0.000 0.439 401 M N 0.891 120.624 119.600 0.221 0.000 2.067 401 M HA -0.175 4.303 4.480 -0.004 0.000 0.260 401 M C 2.171 178.582 176.300 0.185 0.000 1.069 401 M CA 1.654 57.083 55.300 0.216 0.000 1.117 401 M CB -0.206 32.461 32.600 0.112 0.000 1.334 401 M HN -0.151 nan 8.290 nan 0.000 0.407 402 K N -0.344 120.101 120.400 0.074 0.000 2.032 402 K HA -0.121 4.196 4.320 -0.004 0.000 0.209 402 K C 2.137 178.765 176.600 0.047 0.000 1.048 402 K CA 1.958 58.259 56.287 0.024 0.000 0.927 402 K CB -0.824 31.681 32.500 0.008 0.000 0.712 402 K HN 0.564 nan 8.250 nan 0.000 0.441 403 R N -0.552 119.978 120.500 0.049 0.000 2.081 403 R HA -0.063 4.275 4.340 -0.004 0.000 0.235 403 R C 2.771 179.088 176.300 0.027 0.000 1.131 403 R CA 1.483 57.579 56.100 -0.008 0.000 0.960 403 R CB -0.776 29.463 30.300 -0.102 0.000 0.856 403 R HN 0.520 nan 8.270 nan 0.000 0.436 404 G N 0.004 108.877 108.800 0.120 0.000 2.421 404 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.216 404 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.216 404 G C 0.986 175.869 174.900 -0.027 0.000 1.171 404 G CA 0.665 45.823 45.100 0.097 0.000 0.775 404 G HN 0.255 nan 8.290 nan 0.000 0.543 405 Y N 0.954 121.152 120.300 -0.170 0.000 2.181 405 Y HA -0.032 4.515 4.550 -0.005 0.000 0.288 405 Y C 2.891 178.370 175.900 -0.701 0.000 1.146 405 Y CA 1.572 59.402 58.100 -0.450 0.000 1.164 405 Y CB -0.242 37.913 38.460 -0.508 0.000 0.982 405 Y HN 0.280 nan 8.280 nan 0.000 0.515 406 E N -0.263 119.773 120.200 -0.273 0.000 2.110 406 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 406 E C 2.236 178.821 176.600 -0.026 0.000 0.988 406 E CA 0.989 57.300 56.400 -0.150 0.000 0.804 406 E CB -0.143 29.545 29.700 -0.021 0.000 0.745 406 E HN 0.448 nan 8.360 nan 0.000 0.458 407 R N 0.339 120.836 120.500 -0.006 0.000 2.081 407 R HA -0.113 4.225 4.340 -0.004 0.000 0.235 407 R C 2.351 178.781 176.300 0.218 0.000 1.131 407 R CA 0.949 57.093 56.100 0.073 0.000 0.960 407 R CB -0.185 30.120 30.300 0.007 0.000 0.856 407 R HN 0.171 nan 8.270 nan 0.000 0.436 408 I N 0.196 120.866 120.570 0.166 0.000 2.163 408 I HA -0.312 3.855 4.170 -0.004 0.000 0.243 408 I C 2.114 178.337 176.117 0.177 0.000 1.085 408 I CA 1.698 63.040 61.300 0.071 0.000 1.347 408 I CB -1.096 36.819 38.000 -0.140 0.000 1.044 408 I HN 0.282 nan 8.210 nan 0.000 0.408 409 Y N 0.642 120.982 120.300 0.066 0.000 2.207 409 Y HA -0.309 4.239 4.550 -0.005 0.000 0.287 409 Y C 2.612 178.546 175.900 0.057 0.000 1.156 409 Y CA 1.166 59.303 58.100 0.061 0.000 1.182 409 Y CB -0.425 38.085 38.460 0.083 0.000 0.979 409 Y HN 0.328 nan 8.280 nan 0.000 0.521 410 N N 0.389 119.223 118.700 0.223 0.000 2.142 410 N HA -0.160 4.578 4.740 -0.004 0.000 0.186 410 N C 1.378 176.955 175.510 0.112 0.000 1.023 410 N CA 1.333 54.467 53.050 0.141 0.000 0.852 410 N CB -0.042 38.505 38.487 0.101 0.000 0.998 410 N HN 0.134 nan 8.380 nan 0.000 0.424 411 E N -0.196 120.077 120.200 0.122 0.000 2.474 411 E HA -0.003 4.345 4.350 -0.004 0.000 0.194 411 E C 1.550 178.166 176.600 0.027 0.000 1.041 411 E CA -0.109 56.349 56.400 0.096 0.000 0.874 411 E CB -0.047 29.759 29.700 0.176 0.000 0.914 411 E HN 0.424 nan 8.360 nan 0.000 0.498 412 I N 2.063 122.625 120.570 -0.014 0.000 2.335 412 I HA -0.165 4.002 4.170 -0.004 0.000 0.251 412 I C -1.141 174.851 176.117 -0.208 0.000 1.129 412 I CA 1.162 62.354 61.300 -0.180 0.000 1.402 412 I CB -0.674 37.137 38.000 -0.315 0.000 1.069 412 I HN -0.033 nan 8.210 nan 0.000 0.424 413 P HA -0.111 nan 4.420 nan 0.000 0.216 413 P C 1.098 178.420 177.300 0.038 0.000 1.150 413 P CA 1.503 64.653 63.100 0.083 0.000 0.837 413 P CB 0.003 31.778 31.700 0.126 0.000 0.786 414 D N -1.308 119.102 120.400 0.016 0.000 2.183 414 D HA -0.003 4.634 4.640 -0.004 0.000 0.205 414 D C 1.929 178.222 176.300 -0.012 0.000 0.962 414 D CA 0.665 54.674 54.000 0.014 0.000 0.849 414 D CB -0.609 40.205 40.800 0.023 0.000 0.978 414 D HN 0.124 nan 8.370 nan 0.000 0.488 415 I N 0.838 121.382 120.570 -0.044 0.000 2.208 415 I HA -0.286 3.882 4.170 -0.004 0.000 0.245 415 I C 2.058 178.129 176.117 -0.078 0.000 1.097 415 I CA 0.964 62.221 61.300 -0.073 0.000 1.363 415 I CB -0.228 37.700 38.000 -0.119 0.000 1.051 415 I HN -0.036 nan 8.210 nan 0.000 0.413 416 N N 0.982 119.618 118.700 -0.107 0.000 2.166 416 N HA -0.137 4.600 4.740 -0.004 0.000 0.186 416 N C 1.819 177.340 175.510 0.018 0.000 1.019 416 N CA 1.167 54.182 53.050 -0.059 0.000 0.856 416 N CB -0.113 38.341 38.487 -0.055 0.000 0.993 416 N HN 0.247 nan 8.380 nan 0.000 0.426 417 L N -0.045 121.193 121.223 0.025 0.000 2.093 417 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 417 L C 1.513 178.392 176.870 0.014 0.000 1.085 417 L CA 1.024 55.883 54.840 0.031 0.000 0.755 417 L CB -0.373 41.705 42.059 0.032 0.000 0.904 417 L HN 0.213 nan 8.230 nan 0.000 0.435 418 D N -0.662 119.739 120.400 0.001 0.000 2.149 418 D HA -0.028 4.610 4.640 -0.004 0.000 0.201 418 D C 0.461 176.757 176.300 -0.008 0.000 0.972 418 D CA 0.947 54.945 54.000 -0.004 0.000 0.835 418 D CB 0.362 41.155 40.800 -0.011 0.000 0.966 418 D HN 0.079 nan 8.370 nan 0.000 0.476 419 V N 2.559 122.464 119.914 -0.014 0.000 2.380 419 V HA 0.232 4.350 4.120 -0.004 0.000 0.272 419 V C -2.423 173.670 176.094 -0.001 0.000 1.011 419 V CA -1.668 60.623 62.300 -0.014 0.000 0.826 419 V CB 1.740 33.543 31.823 -0.033 0.000 1.040 419 V HN -0.150 nan 8.190 nan 0.000 0.441 420 P HA 0.216 nan 4.420 nan 0.000 0.266 420 P C 0.818 178.142 177.300 0.039 0.000 1.193 420 P CA 1.749 64.870 63.100 0.034 0.000 0.770 420 P CB 0.185 31.904 31.700 0.031 0.000 0.836 421 H N -1.196 117.915 119.070 0.070 0.000 3.109 421 H HA -0.193 4.360 4.556 -0.004 0.000 0.245 421 H C 1.647 177.020 175.328 0.076 0.000 1.187 421 H CA 1.133 57.230 56.048 0.082 0.000 1.136 421 H CB -2.770 27.026 29.762 0.057 0.000 1.243 421 H HN 0.401 nan 8.280 nan 0.000 0.328 422 S N -0.980 114.742 115.700 0.036 0.000 2.423 422 S HA -0.064 4.404 4.470 -0.004 0.000 0.231 422 S C 1.809 176.391 174.600 -0.031 0.000 1.014 422 S CA 1.337 59.520 58.200 -0.029 0.000 0.965 422 S CB -0.338 62.791 63.200 -0.118 0.000 0.785 422 S HN 0.809 nan 8.310 nan 0.000 0.495 423 Y N 2.537 122.854 120.300 0.027 0.000 2.165 423 Y HA -0.230 4.317 4.550 -0.005 0.000 0.286 423 Y C 3.001 178.929 175.900 0.047 0.000 1.155 423 Y CA 1.498 59.616 58.100 0.030 0.000 1.164 423 Y CB -0.543 37.926 38.460 0.014 0.000 0.978 423 Y HN 0.332 nan 8.280 nan 0.000 0.513 424 S N -0.918 114.900 115.700 0.197 0.000 2.368 424 S HA -0.154 4.314 4.470 -0.004 0.000 0.224 424 S C 2.041 176.734 174.600 0.155 0.000 1.029 424 S CA 1.275 59.562 58.200 0.144 0.000 0.988 424 S CB -1.116 62.146 63.200 0.102 0.000 0.838 424 S HN 0.208 nan 8.310 nan 0.000 0.462 425 V N 2.222 122.223 119.914 0.145 0.000 2.343 425 V HA -0.106 4.011 4.120 -0.004 0.000 0.247 425 V C 2.431 178.678 176.094 0.255 0.000 1.051 425 V CA 1.641 64.064 62.300 0.205 0.000 1.036 425 V CB -0.967 30.947 31.823 0.152 0.000 0.654 425 V HN 0.419 nan 8.190 nan 0.000 0.451 426 L N 0.662 121.978 121.223 0.155 0.000 2.017 426 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 426 L C 2.428 179.447 176.870 0.249 0.000 1.073 426 L CA 2.403 57.341 54.840 0.163 0.000 0.745 426 L CB -0.805 41.301 42.059 0.078 0.000 0.894 426 L HN 0.388 nan 8.230 nan 0.000 0.432 427 E N 0.017 120.340 120.200 0.205 0.000 2.058 427 E HA -0.284 4.064 4.350 -0.004 0.000 0.194 427 E C 2.477 179.207 176.600 0.217 0.000 0.997 427 E CA 1.744 58.253 56.400 0.182 0.000 0.801 427 E CB -0.365 29.415 29.700 0.133 0.000 0.746 427 E HN 0.458 nan 8.360 nan 0.000 0.450 428 R N -1.064 119.597 120.500 0.268 0.000 2.083 428 R HA -0.178 4.159 4.340 -0.004 0.000 0.237 428 R C 2.342 178.921 176.300 0.465 0.000 1.137 428 R CA 1.656 57.958 56.100 0.337 0.000 0.951 428 R CB -0.619 29.884 30.300 0.339 0.000 0.851 428 R HN 0.316 nan 8.270 nan 0.000 0.434 429 F N 0.765 120.906 119.950 0.319 0.000 2.069 429 F HA -0.217 4.306 4.527 -0.006 0.000 0.298 429 F C 2.122 177.970 175.800 0.079 0.000 1.113 429 F CA 1.592 59.573 58.000 -0.032 0.000 1.214 429 F CB -0.458 38.375 39.000 -0.278 0.000 0.978 429 F HN -0.193 nan 8.300 nan 0.000 0.474 430 V N 0.502 120.558 119.914 0.237 0.000 2.287 430 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 430 V C 2.282 178.436 176.094 0.100 0.000 1.053 430 V CA 2.382 64.804 62.300 0.204 0.000 1.027 430 V CB -0.727 31.268 31.823 0.287 0.000 0.646 430 V HN 0.373 nan 8.190 nan 0.000 0.447 431 E N -0.467 119.805 120.200 0.120 0.000 2.077 431 E HA -0.218 4.129 4.350 -0.004 0.000 0.193 431 E C 2.307 178.976 176.600 0.114 0.000 0.989 431 E CA 1.270 57.751 56.400 0.135 0.000 0.800 431 E CB -0.138 29.637 29.700 0.126 0.000 0.746 431 E HN 0.634 nan 8.360 nan 0.000 0.452 432 E N 0.242 120.474 120.200 0.054 0.000 2.106 432 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 432 E C 2.294 178.826 176.600 -0.113 0.000 0.984 432 E CA 0.688 57.085 56.400 -0.004 0.000 0.806 432 E CB -0.243 29.484 29.700 0.045 0.000 0.750 432 E HN 0.315 nan 8.360 nan 0.000 0.458 433 C N 0.709 119.870 119.300 -0.230 0.000 2.429 433 C HA -0.144 4.314 4.460 -0.004 0.000 0.277 433 C C 2.484 177.417 174.990 -0.095 0.000 1.262 433 C CA 0.380 59.273 59.018 -0.209 0.000 1.733 433 C CB -1.226 26.388 27.740 -0.210 0.000 2.010 433 C HN 0.369 nan 8.230 nan 0.000 0.483 434 F N 1.608 121.464 119.950 -0.157 0.000 2.134 434 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 434 F C 2.486 178.231 175.800 -0.091 0.000 1.097 434 F CA 1.820 59.742 58.000 -0.130 0.000 1.264 434 F CB -0.719 38.226 39.000 -0.092 0.000 1.001 434 F HN 0.277 nan 8.300 nan 0.000 0.479 435 Q N -0.271 119.447 119.800 -0.136 0.000 2.226 435 Q HA -0.126 4.212 4.340 -0.004 0.000 0.204 435 Q C 2.120 178.009 176.000 -0.184 0.000 0.975 435 Q CA 1.372 57.068 55.803 -0.177 0.000 0.866 435 Q CB -0.394 28.318 28.738 -0.043 0.000 0.915 435 Q HN 0.499 nan 8.270 nan 0.000 0.440 436 A N -0.482 122.247 122.820 -0.152 0.000 2.238 436 A HA 0.295 4.613 4.320 -0.004 0.000 0.208 436 A C 1.475 178.987 177.584 -0.120 0.000 1.177 436 A CA 0.748 52.720 52.037 -0.108 0.000 0.804 436 A CB -0.222 18.733 19.000 -0.075 0.000 0.823 436 A HN 0.442 nan 8.150 nan 0.000 0.482 437 G N -0.193 108.474 108.800 -0.221 0.000 2.141 437 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.242 437 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.242 437 G C 0.725 175.509 174.900 -0.195 0.000 0.982 437 G CA 0.512 45.489 45.100 -0.205 0.000 0.662 437 G HN 1.293 nan 8.290 nan 0.000 0.527 438 I N -1.280 119.120 120.570 -0.283 0.000 4.018 438 I HA 0.592 4.760 4.170 -0.004 0.000 0.337 438 I C 0.758 176.384 176.117 -0.818 0.000 1.327 438 I CA -0.313 60.639 61.300 -0.579 0.000 1.100 438 I CB 0.113 37.941 38.000 -0.285 0.000 1.025 438 I HN 0.347 nan 8.210 nan 0.000 0.396 439 I N -0.788 119.495 120.570 -0.480 0.000 2.865 439 I HA 0.606 4.773 4.170 -0.004 0.000 0.302 439 I C 0.125 176.160 176.117 -0.137 0.000 1.140 439 I CA -0.906 60.126 61.300 -0.446 0.000 1.021 439 I CB 2.129 39.836 38.000 -0.488 0.000 1.233 439 I HN 0.070 nan 8.210 nan 0.000 0.427 440 S N 2.830 118.439 115.700 -0.151 0.000 2.584 440 S HA 0.138 4.605 4.470 -0.004 0.000 0.270 440 S C 0.887 175.524 174.600 0.062 0.000 1.346 440 S CA -0.158 58.044 58.200 0.004 0.000 1.018 440 S CB 1.312 64.484 63.200 -0.045 0.000 0.899 440 S HN 0.955 nan 8.310 nan 0.000 0.542 441 K N 0.569 121.036 120.400 0.112 0.000 2.097 441 K HA -0.204 4.114 4.320 -0.004 0.000 0.206 441 K C 2.333 178.804 176.600 -0.215 0.000 1.049 441 K CA 1.490 57.641 56.287 -0.226 0.000 0.933 441 K CB -0.320 32.134 32.500 -0.077 0.000 0.717 441 K HN 0.824 nan 8.250 nan 0.000 0.442 442 Q N 0.490 120.234 119.800 -0.093 0.000 2.045 442 Q HA -0.220 4.118 4.340 -0.004 0.000 0.206 442 Q C 2.131 178.097 176.000 -0.057 0.000 0.991 442 Q CA 1.739 57.502 55.803 -0.067 0.000 0.851 442 Q CB -0.139 28.581 28.738 -0.030 0.000 0.911 442 Q HN 0.337 nan 8.270 nan 0.000 0.418 443 L N 1.051 122.239 121.223 -0.059 0.000 2.093 443 L HA -0.154 4.184 4.340 -0.004 0.000 0.208 443 L C 2.525 179.416 176.870 0.035 0.000 1.085 443 L CA 1.618 56.454 54.840 -0.006 0.000 0.755 443 L CB -0.670 41.311 42.059 -0.130 0.000 0.904 443 L HN 0.184 nan 8.230 nan 0.000 0.435 444 R N 0.117 120.545 120.500 -0.120 0.000 2.097 444 R HA -0.200 4.138 4.340 -0.004 0.000 0.236 444 R C 1.822 178.030 176.300 -0.154 0.000 1.135 444 R CA 2.219 58.215 56.100 -0.173 0.000 0.934 444 R CB -0.875 29.097 30.300 -0.547 0.000 0.846 444 R HN 0.412 nan 8.270 nan 0.000 0.431 445 D N 0.709 120.992 120.400 -0.194 0.000 2.221 445 D HA -0.145 4.493 4.640 -0.004 0.000 0.204 445 D C 1.906 178.131 176.300 -0.125 0.000 0.982 445 D CA 0.790 54.696 54.000 -0.156 0.000 0.857 445 D CB -0.156 40.561 40.800 -0.139 0.000 0.934 445 D HN 0.285 nan 8.370 nan 0.000 0.475 446 L N 0.181 121.355 121.223 -0.081 0.000 2.465 446 L HA -0.016 4.322 4.340 -0.004 0.000 0.224 446 L C 1.049 177.660 176.870 -0.431 0.000 1.145 446 L CA -0.223 54.562 54.840 -0.091 0.000 0.834 446 L CB -0.032 42.106 42.059 0.131 0.000 0.944 446 L HN 0.069 nan 8.230 nan 0.000 0.451 447 C N 2.962 121.900 119.300 -0.602 0.000 2.519 447 C HA 0.030 4.487 4.460 -0.004 0.000 0.402 447 C C -0.210 174.508 174.990 -0.453 0.000 1.475 447 C CA -1.345 57.113 59.018 -0.932 0.000 1.504 447 C CB 0.139 27.643 27.740 -0.394 0.000 2.454 447 C HN 0.211 nan 8.230 nan 0.000 0.615 448 P HA -0.058 nan 4.420 nan 0.000 0.228 448 P C 1.383 178.695 177.300 0.021 0.000 1.151 448 P CA 1.148 64.199 63.100 -0.081 0.000 0.770 448 P CB -0.023 31.713 31.700 0.061 0.000 0.786 449 S N -0.576 115.176 115.700 0.087 0.000 2.419 449 S HA -0.062 4.405 4.470 -0.004 0.000 0.233 449 S C 1.259 175.849 174.600 -0.015 0.000 1.016 449 S CA 0.698 58.967 58.200 0.114 0.000 0.974 449 S CB -0.373 62.929 63.200 0.171 0.000 0.786 449 S HN 0.279 nan 8.310 nan 0.000 0.492 450 R N 0.000 120.471 120.500 -0.048 0.000 2.786 450 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 450 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 450 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535