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 3ocm_1_B DATA FIRST_RESID 315 DATA SEQUENCE FGVEERNXVS GVLTLAERSI RSIXTPRTDV SWVNIDDDAA TIRQQLTAAP DATA SEQUENCE HSFFPVCRGS LDEVVGIGRA KDLVADLITE GRVRRNRLRD PIIVHESIGI DATA SEQUENCE LRLXDTLKRS RGQLVLVADE FGAIEGLVTP IDVFEAIAGE FPDEDE 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 315 F HA 0.000 nan 4.527 nan 0.000 0.279 315 F C 0.000 175.802 175.800 0.003 0.000 0.967 315 F CA 0.000 58.001 58.000 0.001 0.000 1.383 315 F CB 0.000 39.001 39.000 0.002 0.000 1.145 316 G N -1.147 107.656 108.800 0.005 0.000 2.245 316 G HA2 -0.116 3.844 3.960 0.000 0.000 0.264 316 G HA3 -0.116 3.844 3.960 0.000 0.000 0.264 316 G C 1.840 176.744 174.900 0.007 0.000 0.985 316 G CA 1.978 47.082 45.100 0.007 0.000 0.625 316 G HN 2.646 nan 8.290 nan 0.000 0.536 317 V N -1.609 118.307 119.914 0.003 0.000 2.427 317 V HA 0.010 4.130 4.120 0.000 0.000 0.248 317 V C 2.281 178.377 176.094 0.002 0.000 1.051 317 V CA 2.763 65.063 62.300 0.001 0.000 1.048 317 V CB -0.661 31.159 31.823 -0.004 0.000 0.666 317 V HN 0.452 nan 8.190 nan 0.000 0.456 318 E N 0.867 121.068 120.200 0.003 0.000 2.051 318 E HA -0.190 4.160 4.350 0.000 0.000 0.192 318 E C 2.146 178.756 176.600 0.017 0.000 0.991 318 E CA 1.856 58.260 56.400 0.006 0.000 0.799 318 E CB -0.383 29.322 29.700 0.008 0.000 0.748 318 E HN 0.751 nan 8.360 nan 0.000 0.449 319 E N 0.475 120.688 120.200 0.021 0.000 2.051 319 E HA -0.122 4.228 4.350 0.000 0.000 0.192 319 E C 2.054 178.667 176.600 0.022 0.000 0.991 319 E CA 1.040 57.456 56.400 0.026 0.000 0.799 319 E CB -0.008 29.706 29.700 0.024 0.000 0.748 319 E HN 0.131 nan 8.360 nan 0.000 0.449 320 R N 0.810 121.319 120.500 0.015 0.000 2.083 320 R HA -0.068 4.272 4.340 0.000 0.000 0.237 320 R C 0.835 177.143 176.300 0.013 0.000 1.137 320 R CA 0.782 56.889 56.100 0.013 0.000 0.951 320 R CB -0.461 29.844 30.300 0.008 0.000 0.851 320 R HN 0.162 nan 8.270 nan 0.000 0.434 324 S N 1.269 116.982 115.700 0.021 0.000 2.370 324 S HA -0.123 4.347 4.470 0.000 0.000 0.226 324 S C 1.982 176.594 174.600 0.020 0.000 1.033 324 S CA 2.095 60.306 58.200 0.017 0.000 1.011 324 S CB -0.517 62.690 63.200 0.012 0.000 0.852 324 S HN 0.793 nan 8.310 nan 0.000 0.457 325 G N 1.448 110.263 108.800 0.025 0.000 2.446 325 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 325 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 325 G C 1.475 176.397 174.900 0.036 0.000 1.168 325 G CA 1.169 46.288 45.100 0.031 0.000 0.771 325 G HN 0.424 nan 8.290 nan 0.000 0.551 326 V N 1.073 121.012 119.914 0.041 0.000 2.332 326 V HA -0.117 4.003 4.120 0.000 0.000 0.248 326 V C 2.715 178.825 176.094 0.027 0.000 1.055 326 V CA 1.421 63.744 62.300 0.038 0.000 1.038 326 V CB -0.390 31.456 31.823 0.039 0.000 0.651 326 V HN 0.347 nan 8.190 nan 0.000 0.450 327 L N 0.636 121.873 121.223 0.022 0.000 2.610 327 L HA -0.015 4.325 4.340 0.000 0.000 0.232 327 L C 1.922 178.801 176.870 0.015 0.000 1.149 327 L CA 1.322 56.172 54.840 0.017 0.000 0.872 327 L CB -0.647 41.420 42.059 0.014 0.000 0.992 327 L HN 0.589 nan 8.230 nan 0.000 0.447 328 T N -5.599 108.965 114.554 0.017 0.000 3.040 328 T HA 0.187 4.538 4.350 0.000 0.000 0.266 328 T C 1.569 176.279 174.700 0.016 0.000 1.005 328 T CA -0.285 61.823 62.100 0.015 0.000 0.906 328 T CB 0.177 69.053 68.868 0.013 0.000 1.082 328 T HN 0.081 nan 8.240 nan 0.000 0.531 329 L N 1.120 122.355 121.223 0.020 0.000 2.012 329 L HA -0.036 4.304 4.340 0.000 0.000 0.210 329 L C 3.080 179.959 176.870 0.015 0.000 1.073 329 L CA 1.835 56.687 54.840 0.020 0.000 0.748 329 L CB -0.649 41.424 42.059 0.024 0.000 0.891 329 L HN 0.471 nan 8.230 nan 0.000 0.431 330 A N -1.277 121.551 122.820 0.012 0.000 2.216 330 A HA -0.184 4.136 4.320 0.000 0.000 0.214 330 A C 2.108 179.698 177.584 0.009 0.000 1.160 330 A CA 1.296 53.339 52.037 0.010 0.000 0.725 330 A CB -0.336 18.669 19.000 0.008 0.000 0.784 330 A HN 0.518 nan 8.150 nan 0.000 0.472 331 E N -0.617 119.589 120.200 0.010 0.000 2.413 331 E HA 0.067 4.417 4.350 0.000 0.000 0.203 331 E C 0.470 177.075 176.600 0.009 0.000 0.957 331 E CA -0.280 56.125 56.400 0.009 0.000 0.950 331 E CB 0.257 29.962 29.700 0.009 0.000 0.957 331 E HN 0.524 nan 8.360 nan 0.000 0.497 332 R N 0.980 121.487 120.500 0.010 0.000 2.500 332 R HA 0.218 4.558 4.340 0.000 0.000 0.275 332 R C 0.085 176.390 176.300 0.009 0.000 1.051 332 R CA -0.110 55.996 56.100 0.010 0.000 1.088 332 R CB 1.491 31.798 30.300 0.012 0.000 1.063 332 R HN 0.028 nan 8.270 nan 0.000 0.511 333 S N 1.005 116.709 115.700 0.007 0.000 2.646 333 S HA 0.219 4.689 4.470 0.000 0.000 0.276 333 S C 1.433 176.034 174.600 0.001 0.000 1.222 333 S CA -0.818 57.385 58.200 0.004 0.000 1.014 333 S CB 0.849 64.051 63.200 0.003 0.000 0.991 333 S HN 0.595 nan 8.310 nan 0.000 0.533 334 I N 0.873 121.441 120.570 -0.004 0.000 2.264 334 I HA -0.194 3.976 4.170 0.000 0.000 0.248 334 I C 2.918 179.026 176.117 -0.016 0.000 1.111 334 I CA 1.498 62.791 61.300 -0.011 0.000 1.382 334 I CB -0.353 37.636 38.000 -0.019 0.000 1.060 334 I HN 0.804 nan 8.210 nan 0.000 0.418 335 R N 1.125 121.613 120.500 -0.020 0.000 2.117 335 R HA -0.218 4.122 4.340 0.000 0.000 0.243 335 R C 2.416 178.709 176.300 -0.010 0.000 1.143 335 R CA 2.071 58.158 56.100 -0.020 0.000 0.968 335 R CB -0.241 30.047 30.300 -0.020 0.000 0.863 335 R HN 0.461 nan 8.270 nan 0.000 0.444 336 S N 0.142 115.840 115.700 -0.004 0.000 2.481 336 S HA -0.017 4.453 4.470 0.000 0.000 0.231 336 S C 1.126 175.728 174.600 0.004 0.000 0.996 336 S CA 0.400 58.600 58.200 0.001 0.000 0.942 336 S CB -0.595 62.607 63.200 0.004 0.000 0.768 336 S HN 0.472 nan 8.310 nan 0.000 0.520 340 P HA 0.268 nan 4.420 nan 0.000 0.274 340 P C 0.888 178.190 177.300 0.003 0.000 1.237 340 P CA -0.570 62.527 63.100 -0.004 0.000 0.793 340 P CB 1.136 32.838 31.700 0.004 0.000 0.977 341 R N 0.645 121.144 120.500 -0.002 0.000 2.119 341 R HA -0.197 4.143 4.340 0.000 0.000 0.246 341 R C 2.000 178.325 176.300 0.041 0.000 1.146 341 R CA 2.542 58.644 56.100 0.004 0.000 0.962 341 R CB -1.063 29.229 30.300 -0.013 0.000 0.863 341 R HN 0.508 nan 8.270 nan 0.000 0.442 342 T N -0.208 114.371 114.554 0.042 0.000 2.929 342 T HA -0.100 4.250 4.350 0.000 0.000 0.271 342 T C 0.672 175.421 174.700 0.082 0.000 1.085 342 T CA 1.615 63.753 62.100 0.064 0.000 1.125 342 T CB -0.140 68.756 68.868 0.047 0.000 0.874 342 T HN 0.332 nan 8.240 nan 0.000 0.494 343 D N 0.537 120.978 120.400 0.068 0.000 2.369 343 D HA 0.198 4.838 4.640 0.000 0.000 0.211 343 D C 0.098 176.446 176.300 0.079 0.000 1.077 343 D CA -0.012 54.032 54.000 0.074 0.000 0.842 343 D CB 0.414 41.246 40.800 0.053 0.000 0.947 343 D HN 0.248 nan 8.370 nan 0.000 0.509 344 V N 1.578 121.552 119.914 0.100 0.000 2.529 344 V HA 0.011 4.131 4.120 0.000 0.000 0.292 344 V C 0.696 176.933 176.094 0.239 0.000 1.028 344 V CA 0.184 62.554 62.300 0.117 0.000 1.074 344 V CB 1.089 32.986 31.823 0.124 0.000 0.958 344 V HN -0.009 nan 8.190 nan 0.000 0.481 345 S N 6.891 122.686 115.700 0.160 0.000 2.430 345 S HA 0.485 4.955 4.470 0.000 0.000 0.289 345 S C -0.484 174.372 174.600 0.427 0.000 1.143 345 S CA -0.561 57.799 58.200 0.266 0.000 1.067 345 S CB 0.214 63.598 63.200 0.306 0.000 0.964 345 S HN 0.796 nan 8.310 nan 0.000 0.485 346 W N 1.510 122.957 121.300 0.245 0.000 3.033 346 W HA 0.701 5.361 4.660 -0.000 0.000 0.336 346 W C -1.858 174.765 176.519 0.173 0.000 1.173 346 W CA -1.206 56.277 57.345 0.230 0.000 1.185 346 W CB 0.249 29.782 29.460 0.122 0.000 1.425 346 W HN 0.142 nan 8.180 nan 0.000 0.536 347 V N 3.350 123.425 119.914 0.268 0.000 2.407 347 V HA 0.101 4.221 4.120 0.000 0.000 0.278 347 V C 0.038 176.207 176.094 0.124 0.000 1.037 347 V CA -0.488 61.814 62.300 0.005 0.000 0.900 347 V CB 1.178 32.991 31.823 -0.016 0.000 0.983 347 V HN 0.505 nan 8.190 nan 0.000 0.459 348 N N 4.300 122.938 118.700 -0.103 0.000 2.437 348 N HA 0.212 4.952 4.740 0.000 0.000 0.243 348 N C 0.783 176.326 175.510 0.056 0.000 1.041 348 N CA -0.125 52.975 53.050 0.083 0.000 0.940 348 N CB 0.996 39.444 38.487 -0.066 0.000 1.133 348 N HN 0.741 nan 8.380 nan 0.000 0.506 349 I N 2.024 122.659 120.570 0.108 0.000 2.657 349 I HA -0.204 3.966 4.170 0.000 0.000 0.261 349 I C 0.299 176.438 176.117 0.037 0.000 1.212 349 I CA 1.067 62.402 61.300 0.059 0.000 1.453 349 I CB 0.279 38.322 38.000 0.071 0.000 1.092 349 I HN 0.457 nan 8.210 nan 0.000 0.452 350 D N 0.445 120.874 120.400 0.048 0.000 2.349 350 D HA 0.013 4.653 4.640 0.000 0.000 0.215 350 D C 0.380 176.685 176.300 0.008 0.000 1.016 350 D CA 0.304 54.323 54.000 0.032 0.000 0.870 350 D CB -0.141 40.688 40.800 0.048 0.000 0.917 350 D HN 0.292 nan 8.370 nan 0.000 0.524 351 D N 1.665 122.058 120.400 -0.011 0.000 2.368 351 D HA -0.013 4.627 4.640 0.000 0.000 0.240 351 D C 0.590 176.870 176.300 -0.033 0.000 1.169 351 D CA 0.074 54.052 54.000 -0.036 0.000 0.906 351 D CB 0.845 41.599 40.800 -0.076 0.000 1.187 351 D HN 0.150 nan 8.370 nan 0.000 0.435 352 D N -0.575 119.804 120.400 -0.035 0.000 2.357 352 D HA 0.109 4.749 4.640 0.000 0.000 0.242 352 D C 0.634 176.908 176.300 -0.042 0.000 1.153 352 D CA -0.489 53.492 54.000 -0.032 0.000 0.918 352 D CB 1.208 41.992 40.800 -0.027 0.000 1.181 352 D HN 0.258 nan 8.370 nan 0.000 0.435 353 A N 2.360 125.157 122.820 -0.038 0.000 1.908 353 A HA -0.083 4.237 4.320 0.000 0.000 0.218 353 A C 2.258 179.810 177.584 -0.052 0.000 1.181 353 A CA 2.525 54.535 52.037 -0.045 0.000 0.627 353 A CB -1.050 17.929 19.000 -0.036 0.000 0.818 353 A HN 0.770 nan 8.150 nan 0.000 0.445 354 A N -1.234 121.559 122.820 -0.045 0.000 1.933 354 A HA -0.068 4.252 4.320 0.000 0.000 0.218 354 A C 2.294 179.844 177.584 -0.056 0.000 1.175 354 A CA 2.246 54.256 52.037 -0.046 0.000 0.628 354 A CB -1.202 17.777 19.000 -0.036 0.000 0.814 354 A HN 0.436 nan 8.150 nan 0.000 0.444 355 T N 0.435 114.953 114.554 -0.060 0.000 2.708 355 T HA -0.105 4.245 4.350 0.000 0.000 0.266 355 T C 1.787 176.429 174.700 -0.098 0.000 1.037 355 T CA 1.630 63.687 62.100 -0.073 0.000 1.146 355 T CB -0.413 68.411 68.868 -0.073 0.000 0.865 355 T HN 0.454 nan 8.240 nan 0.000 0.435 356 I N 0.487 120.993 120.570 -0.106 0.000 2.252 356 I HA -0.140 4.030 4.170 0.000 0.000 0.245 356 I C 2.786 178.813 176.117 -0.149 0.000 1.102 356 I CA 1.210 62.425 61.300 -0.142 0.000 1.385 356 I CB -0.362 37.559 38.000 -0.131 0.000 1.064 356 I HN 0.103 nan 8.210 nan 0.000 0.414 357 R N 0.372 120.804 120.500 -0.112 0.000 2.091 357 R HA -0.257 4.083 4.340 0.000 0.000 0.238 357 R C 2.356 178.599 176.300 -0.095 0.000 1.136 357 R CA 1.755 57.794 56.100 -0.102 0.000 0.959 357 R CB -0.351 29.906 30.300 -0.072 0.000 0.856 357 R HN 0.283 nan 8.270 nan 0.000 0.437 358 Q N 0.960 120.711 119.800 -0.082 0.000 2.079 358 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 358 Q C 1.967 177.923 176.000 -0.074 0.000 0.974 358 Q CA 1.827 57.589 55.803 -0.067 0.000 0.840 358 Q CB -0.170 28.535 28.738 -0.056 0.000 0.898 358 Q HN 0.365 nan 8.270 nan 0.000 0.430 359 Q N -0.509 119.229 119.800 -0.103 0.000 2.050 359 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 359 Q C 2.044 177.973 176.000 -0.120 0.000 0.980 359 Q CA 1.640 57.379 55.803 -0.108 0.000 0.840 359 Q CB -0.159 28.483 28.738 -0.159 0.000 0.898 359 Q HN 0.531 nan 8.270 nan 0.000 0.424 360 L N -0.018 121.077 121.223 -0.213 0.000 2.046 360 L HA -0.168 4.172 4.340 0.000 0.000 0.208 360 L C 2.438 179.266 176.870 -0.070 0.000 1.077 360 L CA 1.642 56.322 54.840 -0.267 0.000 0.747 360 L CB -0.516 41.346 42.059 -0.328 0.000 0.896 360 L HN 0.297 nan 8.230 nan 0.000 0.432 361 T N -0.479 114.041 114.554 -0.056 0.000 2.904 361 T HA -0.038 4.312 4.350 0.000 0.000 0.267 361 T C 1.981 176.682 174.700 0.000 0.000 1.059 361 T CA 1.016 63.104 62.100 -0.020 0.000 1.137 361 T CB -0.138 68.714 68.868 -0.028 0.000 0.879 361 T HN 0.402 nan 8.240 nan 0.000 0.467 362 A N 1.523 124.342 122.820 -0.002 0.000 1.929 362 A HA 0.534 4.854 4.320 0.000 0.000 0.216 362 A C 1.551 179.150 177.584 0.026 0.000 1.176 362 A CA 0.740 52.781 52.037 0.007 0.000 0.628 362 A CB -0.682 18.318 19.000 -0.001 0.000 0.816 362 A HN 0.548 nan 8.150 nan 0.000 0.444 363 A N 0.047 122.914 122.820 0.078 0.000 2.351 363 A HA 0.525 4.845 4.320 0.000 0.000 0.257 363 A C -1.153 176.436 177.584 0.007 0.000 1.087 363 A CA -0.978 51.118 52.037 0.098 0.000 0.798 363 A CB 0.247 19.452 19.000 0.342 0.000 1.033 363 A HN 0.234 nan 8.150 nan 0.000 0.488 364 P HA 0.024 nan 4.420 nan 0.000 0.240 364 P C -0.041 177.115 177.300 -0.241 0.000 1.190 364 P CA 0.642 63.593 63.100 -0.250 0.000 0.781 364 P CB 0.027 31.529 31.700 -0.328 0.000 0.931 365 H N -0.424 118.671 119.070 0.042 0.000 2.547 365 H HA 0.273 4.829 4.556 0.000 0.000 0.362 365 H C 1.076 176.407 175.328 0.004 0.000 1.181 365 H CA -0.009 55.982 56.048 -0.094 0.000 1.376 365 H CB 1.070 30.587 29.762 -0.408 0.000 1.488 365 H HN -0.078 nan 8.280 nan 0.000 0.583 366 S N 0.819 116.608 115.700 0.150 0.000 2.499 366 S HA 0.136 4.606 4.470 0.000 0.000 0.225 366 S C 0.164 174.804 174.600 0.067 0.000 1.050 366 S CA 0.095 58.387 58.200 0.153 0.000 0.928 366 S CB 0.383 63.656 63.200 0.121 0.000 0.803 366 S HN 0.317 nan 8.310 nan 0.000 0.506 367 F N 0.809 120.745 119.950 -0.024 0.000 2.450 367 F HA 0.582 5.109 4.527 -0.000 0.000 0.332 367 F C -0.677 174.998 175.800 -0.209 0.000 1.093 367 F CA -0.977 57.041 58.000 0.030 0.000 1.003 367 F CB 1.170 40.169 39.000 -0.003 0.000 1.151 367 F HN -0.030 nan 8.300 nan 0.000 0.474 368 F N 2.281 122.361 119.950 0.216 0.000 2.561 368 F HA 0.436 4.963 4.527 0.000 0.000 0.313 368 F C -2.491 173.414 175.800 0.174 0.000 1.126 368 F CA -2.616 55.487 58.000 0.173 0.000 0.918 368 F CB 1.747 40.824 39.000 0.128 0.000 1.199 368 F HN 0.199 nan 8.300 nan 0.000 0.444 369 P HA 0.072 nan 4.420 nan 0.000 0.265 369 P C -0.898 176.596 177.300 0.323 0.000 1.193 369 P CA -0.011 63.244 63.100 0.258 0.000 0.765 369 P CB 0.730 32.546 31.700 0.193 0.000 0.823 370 V N 4.419 124.475 119.914 0.237 0.000 2.409 370 V HA 0.369 4.489 4.120 0.000 0.000 0.291 370 V C -0.040 176.172 176.094 0.195 0.000 1.020 370 V CA -0.124 62.310 62.300 0.223 0.000 0.848 370 V CB 1.262 33.174 31.823 0.148 0.000 0.990 370 V HN 0.700 nan 8.190 nan 0.000 0.430 371 C N 3.876 123.336 119.300 0.268 0.000 2.889 371 C HA 0.625 5.085 4.460 0.000 0.000 0.307 371 C C 0.181 175.298 174.990 0.210 0.000 1.251 371 C CA -1.159 57.973 59.018 0.191 0.000 1.593 371 C CB 2.021 29.817 27.740 0.094 0.000 2.104 371 C HN 0.917 nan 8.230 nan 0.000 0.476 372 R N 0.591 121.164 120.500 0.122 0.000 2.369 372 R HA 0.497 4.837 4.340 0.000 0.000 0.310 372 R C 1.071 177.443 176.300 0.119 0.000 1.141 372 R CA 0.968 57.136 56.100 0.115 0.000 1.116 372 R CB -0.354 29.986 30.300 0.067 0.000 1.135 372 R HN 1.248 nan 8.270 nan 0.000 0.529 373 G N 1.907 110.828 108.800 0.202 0.000 2.358 373 G HA2 -0.326 3.634 3.960 0.000 0.000 0.224 373 G HA3 -0.326 3.634 3.960 0.000 0.000 0.224 373 G C -0.240 174.807 174.900 0.245 0.000 1.073 373 G CA 0.202 45.415 45.100 0.189 0.000 0.635 373 G HN 0.856 nan 8.290 nan 0.000 0.509 374 S N -1.048 114.698 115.700 0.077 0.000 2.570 374 S HA 0.665 5.135 4.470 0.000 0.000 0.270 374 S C 0.565 174.718 174.600 -0.745 0.000 1.149 374 S CA 0.236 58.316 58.200 -0.201 0.000 0.837 374 S CB 1.676 64.814 63.200 -0.102 0.000 1.124 374 S HN 1.394 nan 8.310 nan 0.000 0.465 375 L N 1.233 121.689 121.223 -1.278 0.000 2.043 375 L HA -0.017 4.323 4.340 0.000 0.000 0.212 375 L C 1.551 178.092 176.870 -0.549 0.000 1.075 375 L CA 2.272 56.339 54.840 -1.288 0.000 0.752 375 L CB -1.087 40.279 42.059 -1.155 0.000 0.891 375 L HN 0.829 nan 8.230 nan 0.000 0.432 376 D N -0.234 119.957 120.400 -0.348 0.000 2.264 376 D HA -0.102 4.538 4.640 0.000 0.000 0.208 376 D C 0.835 177.056 176.300 -0.132 0.000 0.966 376 D CA 0.696 54.584 54.000 -0.187 0.000 0.864 376 D CB -0.114 40.615 40.800 -0.118 0.000 0.933 376 D HN 0.472 nan 8.370 nan 0.000 0.499 377 E N 1.191 121.306 120.200 -0.142 0.000 2.261 377 E HA 0.091 4.441 4.350 0.000 0.000 0.308 377 E C -0.302 176.273 176.600 -0.043 0.000 1.400 377 E CA -0.152 56.208 56.400 -0.066 0.000 1.542 377 E CB 0.379 30.057 29.700 -0.037 0.000 1.369 377 E HN 0.011 nan 8.360 nan 0.000 0.493 378 V N 1.743 121.631 119.914 -0.044 0.000 2.521 378 V HA -0.051 4.069 4.120 0.000 0.000 0.286 378 V C 1.515 177.621 176.094 0.020 0.000 1.034 378 V CA 0.097 62.392 62.300 -0.008 0.000 1.045 378 V CB 1.236 33.052 31.823 -0.012 0.000 0.974 378 V HN 0.234 nan 8.190 nan 0.000 0.480 379 V N 3.759 123.700 119.914 0.046 0.000 2.949 379 V HA 0.484 4.604 4.120 0.000 0.000 0.245 379 V C 1.036 177.161 176.094 0.051 0.000 1.086 379 V CA 1.399 63.727 62.300 0.047 0.000 1.097 379 V CB 0.139 31.996 31.823 0.057 0.000 0.762 379 V HN 1.069 nan 8.190 nan 0.000 0.470 380 G N -0.518 108.323 108.800 0.068 0.000 2.342 380 G HA2 0.444 4.404 3.960 0.000 0.000 0.297 380 G HA3 0.444 4.404 3.960 0.000 0.000 0.297 380 G C -1.999 172.966 174.900 0.108 0.000 1.313 380 G CA -0.657 44.488 45.100 0.076 0.000 0.830 380 G HN -0.137 nan 8.290 nan 0.000 0.506 381 I N 1.060 121.706 120.570 0.126 0.000 2.404 381 I HA 0.613 4.783 4.170 0.000 0.000 0.293 381 I C 0.799 177.037 176.117 0.202 0.000 0.992 381 I CA -0.590 60.822 61.300 0.186 0.000 1.149 381 I CB 0.796 38.918 38.000 0.204 0.000 1.315 381 I HN 0.721 nan 8.210 nan 0.000 0.446 382 G N 5.542 114.473 108.800 0.218 0.000 2.416 382 G HA2 0.535 4.495 3.960 0.000 0.000 0.329 382 G HA3 0.535 4.495 3.960 0.000 0.000 0.329 382 G C -0.410 174.535 174.900 0.075 0.000 1.173 382 G CA -0.580 44.602 45.100 0.137 0.000 0.929 382 G HN 0.333 nan 8.290 nan 0.000 0.475 383 R N 1.186 121.624 120.500 -0.104 0.000 2.308 383 R HA 0.391 4.731 4.340 0.000 0.000 0.305 383 R C 1.378 177.595 176.300 -0.137 0.000 1.053 383 R CA -0.005 55.888 56.100 -0.345 0.000 0.957 383 R CB 1.250 31.300 30.300 -0.417 0.000 1.022 383 R HN 0.568 nan 8.270 nan 0.000 0.461 384 A N 5.219 128.005 122.820 -0.057 0.000 1.917 384 A HA -0.253 4.067 4.320 0.000 0.000 0.219 384 A C 1.817 179.358 177.584 -0.071 0.000 1.182 384 A CA 2.084 54.099 52.037 -0.036 0.000 0.633 384 A CB -0.345 18.705 19.000 0.083 0.000 0.819 384 A HN 0.796 nan 8.150 nan 0.000 0.448 385 K N -0.997 119.359 120.400 -0.073 0.000 2.209 385 K HA -0.182 4.138 4.320 0.000 0.000 0.204 385 K C 0.833 177.399 176.600 -0.057 0.000 1.048 385 K CA 1.656 57.908 56.287 -0.058 0.000 0.940 385 K CB -0.353 32.117 32.500 -0.051 0.000 0.729 385 K HN 0.336 nan 8.250 nan 0.000 0.451 386 D N 1.464 121.824 120.400 -0.066 0.000 2.137 386 D HA -0.017 4.623 4.640 0.000 0.000 0.202 386 D C 2.190 178.462 176.300 -0.046 0.000 0.970 386 D CA 0.807 54.779 54.000 -0.048 0.000 0.837 386 D CB -0.146 40.629 40.800 -0.042 0.000 0.981 386 D HN 0.178 nan 8.370 nan 0.000 0.475 387 L N 0.603 121.790 121.223 -0.059 0.000 2.046 387 L HA -0.148 4.192 4.340 0.000 0.000 0.208 387 L C 2.579 179.406 176.870 -0.071 0.000 1.077 387 L CA 0.678 55.478 54.840 -0.067 0.000 0.747 387 L CB -0.486 41.512 42.059 -0.101 0.000 0.896 387 L HN -0.073 nan 8.230 nan 0.000 0.432 388 V N 0.199 120.067 119.914 -0.077 0.000 2.287 388 V HA -0.327 3.793 4.120 0.000 0.000 0.248 388 V C 2.769 178.834 176.094 -0.049 0.000 1.053 388 V CA 1.951 64.210 62.300 -0.068 0.000 1.027 388 V CB -0.868 30.917 31.823 -0.063 0.000 0.646 388 V HN 0.501 nan 8.190 nan 0.000 0.447 389 A N -0.303 122.493 122.820 -0.040 0.000 1.902 389 A HA -0.241 4.079 4.320 0.000 0.000 0.217 389 A C 1.986 179.554 177.584 -0.027 0.000 1.181 389 A CA 2.019 54.038 52.037 -0.030 0.000 0.623 389 A CB -0.626 18.359 19.000 -0.025 0.000 0.818 389 A HN 0.537 nan 8.150 nan 0.000 0.443 390 D N 0.028 120.411 120.400 -0.028 0.000 2.117 390 D HA -0.103 4.537 4.640 0.000 0.000 0.197 390 D C 1.909 178.194 176.300 -0.026 0.000 0.987 390 D CA 0.994 54.980 54.000 -0.023 0.000 0.829 390 D CB -0.347 40.440 40.800 -0.021 0.000 0.961 390 D HN 0.434 nan 8.370 nan 0.000 0.460 391 L N 0.226 121.427 121.223 -0.036 0.000 2.083 391 L HA -0.128 4.212 4.340 0.000 0.000 0.209 391 L C 2.392 179.243 176.870 -0.032 0.000 1.083 391 L CA 0.754 55.571 54.840 -0.038 0.000 0.752 391 L CB -0.222 41.805 42.059 -0.053 0.000 0.899 391 L HN 0.045 nan 8.230 nan 0.000 0.433 392 I N -0.775 119.776 120.570 -0.031 0.000 2.233 392 I HA -0.216 3.954 4.170 0.000 0.000 0.243 392 I C 2.663 178.767 176.117 -0.020 0.000 1.093 392 I CA 1.754 63.038 61.300 -0.026 0.000 1.380 392 I CB -0.467 37.517 38.000 -0.026 0.000 1.067 392 I HN 0.376 nan 8.210 nan 0.000 0.413 393 T N -2.292 112.250 114.554 -0.019 0.000 2.978 393 T HA 0.039 4.389 4.350 0.000 0.000 0.262 393 T C 1.516 176.209 174.700 -0.012 0.000 1.063 393 T CA 0.663 62.754 62.100 -0.014 0.000 1.140 393 T CB 0.030 68.890 68.868 -0.012 0.000 0.886 393 T HN 0.201 nan 8.240 nan 0.000 0.470 394 E N 0.704 120.896 120.200 -0.014 0.000 2.447 394 E HA 0.282 4.632 4.350 0.000 0.000 0.204 394 E C 1.686 178.279 176.600 -0.012 0.000 0.977 394 E CA 0.596 56.989 56.400 -0.011 0.000 0.950 394 E CB 0.240 29.934 29.700 -0.009 0.000 0.975 394 E HN 0.643 nan 8.360 nan 0.000 0.496 395 G N 2.787 111.577 108.800 -0.016 0.000 2.162 395 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 395 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 395 G C 0.315 175.204 174.900 -0.018 0.000 0.976 395 G CA 0.867 45.957 45.100 -0.017 0.000 0.655 395 G HN 0.389 nan 8.290 nan 0.000 0.533 396 R N -2.289 118.201 120.500 -0.017 0.000 2.712 396 R HA 0.621 4.961 4.340 0.000 0.000 0.272 396 R C -0.967 175.324 176.300 -0.015 0.000 1.032 396 R CA -0.945 55.146 56.100 -0.015 0.000 0.874 396 R CB 0.875 31.170 30.300 -0.007 0.000 1.256 396 R HN 0.305 nan 8.270 nan 0.000 0.468 397 V N 2.363 122.270 119.914 -0.012 0.000 2.508 397 V HA 0.220 4.340 4.120 0.000 0.000 0.281 397 V C 0.531 176.626 176.094 0.003 0.000 1.041 397 V CA -0.173 62.123 62.300 -0.008 0.000 1.016 397 V CB 0.733 32.556 31.823 -0.001 0.000 0.984 397 V HN 0.520 nan 8.190 nan 0.000 0.478 398 R N 5.138 125.640 120.500 0.003 0.000 2.242 398 R HA 0.249 4.589 4.340 0.000 0.000 0.334 398 R C 1.154 177.463 176.300 0.016 0.000 1.071 398 R CA -0.306 55.798 56.100 0.008 0.000 0.922 398 R CB 0.693 30.996 30.300 0.005 0.000 1.023 398 R HN 0.631 nan 8.270 nan 0.000 0.458 399 R N 1.441 121.953 120.500 0.020 0.000 2.105 399 R HA -0.127 4.213 4.340 0.000 0.000 0.239 399 R C 1.053 177.369 176.300 0.027 0.000 1.135 399 R CA 1.222 57.339 56.100 0.027 0.000 0.967 399 R CB 0.018 30.334 30.300 0.027 0.000 0.861 399 R HN 0.498 nan 8.270 nan 0.000 0.442 400 N N 0.543 119.255 118.700 0.021 0.000 2.521 400 N HA -0.089 4.651 4.740 0.000 0.000 0.188 400 N C 1.211 176.734 175.510 0.022 0.000 1.146 400 N CA 0.583 53.645 53.050 0.021 0.000 0.893 400 N CB 0.236 38.732 38.487 0.016 0.000 0.975 400 N HN 0.200 nan 8.380 nan 0.000 0.451 401 R N 0.031 120.545 120.500 0.023 0.000 2.365 401 R HA 0.249 4.589 4.340 0.000 0.000 0.223 401 R C 0.210 176.531 176.300 0.035 0.000 0.899 401 R CA -0.063 56.051 56.100 0.024 0.000 1.059 401 R CB 0.291 30.600 30.300 0.015 0.000 1.086 401 R HN 0.003 nan 8.270 nan 0.000 0.522 402 L N 1.735 122.983 121.223 0.043 0.000 2.464 402 L HA 0.284 4.624 4.340 0.000 0.000 0.264 402 L C 0.269 177.180 176.870 0.069 0.000 1.199 402 L CA -0.332 54.545 54.840 0.061 0.000 0.818 402 L CB 0.759 42.857 42.059 0.065 0.000 1.102 402 L HN 0.132 nan 8.230 nan 0.000 0.473 403 R N 0.543 121.100 120.500 0.095 0.000 2.459 403 R HA 0.217 4.557 4.340 0.000 0.000 0.281 403 R C -0.940 175.405 176.300 0.075 0.000 1.050 403 R CA -0.980 55.176 56.100 0.093 0.000 1.055 403 R CB 0.558 30.941 30.300 0.139 0.000 1.045 403 R HN 0.445 nan 8.270 nan 0.000 0.495 404 D N 3.234 123.666 120.400 0.053 0.000 2.458 404 D HA 0.065 4.705 4.640 0.000 0.000 0.243 404 D C -2.113 174.207 176.300 0.034 0.000 1.146 404 D CA -1.080 52.943 54.000 0.038 0.000 0.877 404 D CB 0.558 41.373 40.800 0.025 0.000 1.176 404 D HN 0.145 nan 8.370 nan 0.000 0.461 405 P HA 0.216 nan 4.420 nan 0.000 0.271 405 P C -0.271 177.029 177.300 0.000 0.000 1.218 405 P CA -0.150 62.961 63.100 0.018 0.000 0.780 405 P CB 0.707 32.417 31.700 0.016 0.000 0.901 406 I N 3.573 124.135 120.570 -0.014 0.000 2.362 406 I HA 0.425 4.595 4.170 0.000 0.000 0.289 406 I C -0.015 176.087 176.117 -0.026 0.000 0.994 406 I CA -0.379 60.907 61.300 -0.024 0.000 1.158 406 I CB 0.831 38.808 38.000 -0.040 0.000 1.315 406 I HN 0.098 nan 8.210 nan 0.000 0.451 407 I N 7.126 127.684 120.570 -0.019 0.000 2.569 407 I HA 0.482 4.652 4.170 0.000 0.000 0.290 407 I C -0.522 175.589 176.117 -0.010 0.000 1.088 407 I CA -0.920 60.369 61.300 -0.018 0.000 1.047 407 I CB 2.199 40.191 38.000 -0.014 0.000 1.237 407 I HN 0.286 nan 8.210 nan 0.000 0.421 408 V N 1.517 121.426 119.914 -0.009 0.000 3.074 408 V HA 0.559 4.679 4.120 0.000 0.000 0.314 408 V C -0.609 175.503 176.094 0.030 0.000 1.117 408 V CA -0.677 61.630 62.300 0.013 0.000 1.014 408 V CB 2.001 33.826 31.823 0.003 0.000 1.057 408 V HN 0.757 nan 8.190 nan 0.000 0.438 409 H N 1.546 120.596 119.070 -0.032 0.000 2.525 409 H HA 0.306 4.862 4.556 0.000 0.000 0.339 409 H C 0.833 176.148 175.328 -0.023 0.000 1.109 409 H CA 0.155 56.184 56.048 -0.030 0.000 1.352 409 H CB 1.982 31.722 29.762 -0.037 0.000 1.461 409 H HN 1.026 nan 8.280 nan 0.000 0.533 410 E N 2.559 122.549 120.200 -0.350 0.000 2.267 410 E HA -0.160 4.190 4.350 0.000 0.000 0.197 410 E C 1.415 178.022 176.600 0.011 0.000 0.998 410 E CA 1.258 57.565 56.400 -0.155 0.000 0.830 410 E CB 0.198 29.770 29.700 -0.213 0.000 0.751 410 E HN 0.682 nan 8.360 nan 0.000 0.491 411 S N 0.238 116.066 115.700 0.214 0.000 2.561 411 S HA -0.072 4.398 4.470 0.000 0.000 0.225 411 S C 2.097 176.759 174.600 0.104 0.000 0.977 411 S CA 0.543 58.856 58.200 0.188 0.000 0.926 411 S CB -0.844 62.505 63.200 0.248 0.000 0.769 411 S HN 0.476 nan 8.310 nan 0.000 0.533 412 I N -0.949 119.676 120.570 0.092 0.000 2.830 412 I HA 0.355 4.525 4.170 0.000 0.000 0.263 412 I C 1.104 177.236 176.117 0.025 0.000 1.230 412 I CA 0.393 61.719 61.300 0.045 0.000 1.480 412 I CB -1.249 36.772 38.000 0.034 0.000 1.095 412 I HN 0.422 nan 8.210 nan 0.000 0.455 413 G N 1.272 110.086 108.800 0.023 0.000 2.758 413 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 413 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 413 G C 0.038 174.942 174.900 0.007 0.000 1.389 413 G CA -0.138 44.970 45.100 0.013 0.000 0.845 413 G HN 0.310 nan 8.290 nan 0.000 0.572 414 I N 0.645 121.218 120.570 0.006 0.000 2.252 414 I HA -0.097 4.073 4.170 0.000 0.000 0.245 414 I C 2.921 179.038 176.117 0.001 0.000 1.102 414 I CA 1.130 62.433 61.300 0.004 0.000 1.385 414 I CB -0.362 37.644 38.000 0.009 0.000 1.064 414 I HN 0.496 nan 8.210 nan 0.000 0.414 415 L N 0.313 121.537 121.223 0.002 0.000 2.012 415 L HA -0.234 4.106 4.340 0.000 0.000 0.210 415 L C 2.786 179.653 176.870 -0.006 0.000 1.073 415 L CA 1.617 56.456 54.840 -0.001 0.000 0.748 415 L CB -0.639 41.419 42.059 -0.000 0.000 0.891 415 L HN 0.201 nan 8.230 nan 0.000 0.431 416 R N -0.490 120.008 120.500 -0.004 0.000 2.092 416 R HA -0.099 4.241 4.340 0.000 0.000 0.231 416 R C 1.007 177.301 176.300 -0.010 0.000 1.119 416 R CA 0.419 56.515 56.100 -0.006 0.000 0.970 416 R CB -0.382 29.916 30.300 -0.003 0.000 0.864 416 R HN 0.115 nan 8.270 nan 0.000 0.440 420 T N 2.086 116.622 114.554 -0.029 0.000 2.708 420 T HA -0.031 4.319 4.350 0.000 0.000 0.266 420 T C 2.261 176.934 174.700 -0.045 0.000 1.037 420 T CA 0.964 63.044 62.100 -0.033 0.000 1.146 420 T CB -0.219 68.631 68.868 -0.030 0.000 0.865 420 T HN 0.088 nan 8.240 nan 0.000 0.435 421 L N 0.449 121.643 121.223 -0.049 0.000 2.083 421 L HA -0.102 4.238 4.340 0.000 0.000 0.209 421 L C 2.640 179.471 176.870 -0.065 0.000 1.083 421 L CA 1.361 56.162 54.840 -0.064 0.000 0.752 421 L CB -0.460 41.562 42.059 -0.061 0.000 0.899 421 L HN 0.223 nan 8.230 nan 0.000 0.433 422 K N -0.090 120.277 120.400 -0.055 0.000 2.152 422 K HA -0.156 4.164 4.320 0.000 0.000 0.206 422 K C 2.036 178.608 176.600 -0.047 0.000 1.048 422 K CA 1.194 57.450 56.287 -0.052 0.000 0.933 422 K CB -0.092 32.381 32.500 -0.045 0.000 0.721 422 K HN 0.321 nan 8.250 nan 0.000 0.447 423 R N 0.220 120.693 120.500 -0.044 0.000 2.297 423 R HA 0.018 4.358 4.340 0.000 0.000 0.197 423 R C 2.078 178.350 176.300 -0.046 0.000 0.943 423 R CA 0.827 56.904 56.100 -0.038 0.000 1.038 423 R CB 0.222 30.503 30.300 -0.031 0.000 0.957 423 R HN 0.171 nan 8.270 nan 0.000 0.484 424 S N 0.376 116.038 115.700 -0.063 0.000 2.527 424 S HA -0.008 4.462 4.470 0.000 0.000 0.222 424 S C 0.561 175.104 174.600 -0.096 0.000 0.985 424 S CA -0.246 57.904 58.200 -0.084 0.000 0.921 424 S CB 0.216 63.348 63.200 -0.112 0.000 0.772 424 S HN 0.147 nan 8.310 nan 0.000 0.529 425 R N 0.679 121.132 120.500 -0.077 0.000 3.333 425 R HA -0.173 4.167 4.340 0.000 0.000 0.256 425 R C 1.144 177.392 176.300 -0.086 0.000 1.010 425 R CA 0.775 56.839 56.100 -0.060 0.000 0.680 425 R CB -2.915 27.369 30.300 -0.027 0.000 1.102 425 R HN 1.290 nan 8.270 nan 0.000 0.440 426 G N -0.934 107.781 108.800 -0.142 0.000 2.234 426 G HA2 -0.371 3.589 3.960 0.000 0.000 0.235 426 G HA3 -0.371 3.589 3.960 0.000 0.000 0.235 426 G C 0.082 174.659 174.900 -0.538 0.000 0.997 426 G CA 0.436 45.416 45.100 -0.200 0.000 0.623 426 G HN 0.550 nan 8.290 nan 0.000 0.514 427 Q N 1.118 120.572 119.800 -0.577 0.000 2.288 427 Q HA 0.567 4.907 4.340 0.000 0.000 0.254 427 Q C 1.115 176.815 176.000 -0.501 0.000 0.932 427 Q CA -0.871 54.411 55.803 -0.869 0.000 0.902 427 Q CB 0.643 29.102 28.738 -0.465 0.000 1.203 427 Q HN 0.828 nan 8.270 nan 0.000 0.415 428 L N 1.576 122.515 121.223 -0.474 0.000 2.499 428 L HA 0.242 4.582 4.340 0.000 0.000 0.281 428 L C -0.715 176.061 176.870 -0.156 0.000 1.234 428 L CA -0.130 54.569 54.840 -0.235 0.000 0.839 428 L CB 0.182 42.142 42.059 -0.166 0.000 1.104 428 L HN 0.273 nan 8.230 nan 0.000 0.500 429 V N 3.843 123.689 119.914 -0.113 0.000 2.435 429 V HA 0.418 4.538 4.120 0.000 0.000 0.290 429 V C 0.426 176.482 176.094 -0.064 0.000 1.030 429 V CA -0.562 61.690 62.300 -0.079 0.000 0.881 429 V CB 1.366 33.148 31.823 -0.069 0.000 0.983 429 V HN 0.676 nan 8.190 nan 0.000 0.445 430 L N 4.817 126.010 121.223 -0.050 0.000 2.350 430 L HA 0.517 4.857 4.340 0.000 0.000 0.275 430 L C -0.421 176.420 176.870 -0.048 0.000 1.099 430 L CA -0.557 54.255 54.840 -0.046 0.000 0.808 430 L CB 1.543 43.580 42.059 -0.036 0.000 1.149 430 L HN 0.349 nan 8.230 nan 0.000 0.442 431 V N 2.345 122.225 119.914 -0.056 0.000 2.384 431 V HA 0.748 4.868 4.120 0.000 0.000 0.287 431 V C 0.117 176.163 176.094 -0.080 0.000 1.020 431 V CA -0.399 61.858 62.300 -0.070 0.000 0.850 431 V CB 1.192 32.968 31.823 -0.079 0.000 0.987 431 V HN 0.884 nan 8.190 nan 0.000 0.436 432 A N 3.645 126.415 122.820 -0.083 0.000 2.498 432 A HA 0.844 5.164 4.320 0.000 0.000 0.298 432 A C -0.741 176.797 177.584 -0.077 0.000 1.075 432 A CA -0.718 51.280 52.037 -0.065 0.000 0.714 432 A CB 1.629 20.611 19.000 -0.031 0.000 1.299 432 A HN 0.847 nan 8.150 nan 0.000 0.407 433 D N 0.022 120.404 120.400 -0.029 0.000 2.447 433 D HA 0.167 4.807 4.640 0.000 0.000 0.265 433 D C 1.038 177.377 176.300 0.064 0.000 1.250 433 D CA 0.119 54.144 54.000 0.042 0.000 1.046 433 D CB 0.334 41.204 40.800 0.116 0.000 1.095 433 D HN 0.562 nan 8.370 nan 0.000 0.555 434 E N -0.229 119.958 120.200 -0.022 0.000 2.338 434 E HA -0.160 4.190 4.350 0.000 0.000 0.197 434 E C 1.193 177.542 176.600 -0.419 0.000 1.007 434 E CA 0.846 57.074 56.400 -0.287 0.000 0.849 434 E CB -0.585 28.810 29.700 -0.509 0.000 0.774 434 E HN 0.527 nan 8.360 nan 0.000 0.506 435 F N 0.527 120.492 119.950 0.026 0.000 2.765 435 F HA 0.395 4.922 4.527 0.000 0.000 0.302 435 F C 1.713 177.510 175.800 -0.006 0.000 1.111 435 F CA 0.366 58.369 58.000 0.006 0.000 1.359 435 F CB 0.692 39.693 39.000 0.002 0.000 1.097 435 F HN 0.204 nan 8.300 nan 0.000 0.577 436 G N 0.281 109.144 108.800 0.105 0.000 2.175 436 G HA2 -0.153 3.807 3.960 0.000 0.000 0.244 436 G HA3 -0.153 3.807 3.960 0.000 0.000 0.244 436 G C 0.362 175.280 174.900 0.030 0.000 0.982 436 G CA -0.253 44.876 45.100 0.049 0.000 0.641 436 G HN 0.616 nan 8.290 nan 0.000 0.527 437 A N 1.290 124.146 122.820 0.060 0.000 2.491 437 A HA 0.570 4.890 4.320 0.000 0.000 0.261 437 A C 0.754 178.324 177.584 -0.023 0.000 1.101 437 A CA -0.022 52.022 52.037 0.012 0.000 0.772 437 A CB 0.114 19.134 19.000 0.032 0.000 1.043 437 A HN 0.598 nan 8.150 nan 0.000 0.501 438 I N 3.171 123.705 120.570 -0.060 0.000 2.452 438 I HA 0.053 4.223 4.170 0.000 0.000 0.287 438 I C 1.036 177.114 176.117 -0.065 0.000 1.079 438 I CA 0.551 61.807 61.300 -0.073 0.000 1.387 438 I CB 0.077 38.012 38.000 -0.108 0.000 1.404 438 I HN 0.852 nan 8.210 nan 0.000 0.522 439 E N 3.805 123.968 120.200 -0.062 0.000 2.276 439 E HA 0.280 4.630 4.350 0.000 0.000 0.193 439 E C 0.949 177.520 176.600 -0.049 0.000 0.983 439 E CA 0.211 56.577 56.400 -0.056 0.000 0.861 439 E CB 0.612 30.268 29.700 -0.073 0.000 0.817 439 E HN 0.907 nan 8.360 nan 0.000 0.485 440 G N 0.371 109.139 108.800 -0.053 0.000 2.325 440 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 440 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 440 G C -2.059 172.811 174.900 -0.051 0.000 1.274 440 G CA -0.710 44.364 45.100 -0.044 0.000 0.857 440 G HN 0.068 nan 8.290 nan 0.000 0.499 441 L N -2.588 118.603 121.223 -0.054 0.000 2.479 441 L HA 1.001 5.341 4.340 0.000 0.000 0.255 441 L C -0.930 175.901 176.870 -0.065 0.000 1.026 441 L CA -1.364 53.438 54.840 -0.063 0.000 0.842 441 L CB 1.591 43.606 42.059 -0.074 0.000 1.444 441 L HN 1.334 nan 8.230 nan 0.000 0.409 442 V N -0.042 119.831 119.914 -0.068 0.000 3.012 442 V HA 0.907 5.027 4.120 0.000 0.000 0.307 442 V C -0.674 175.377 176.094 -0.071 0.000 1.166 442 V CA 0.760 63.025 62.300 -0.058 0.000 0.974 442 V CB 2.560 34.358 31.823 -0.043 0.000 1.040 442 V HN 1.396 nan 8.190 nan 0.000 0.428 443 T N 2.740 117.258 114.554 -0.060 0.000 2.864 443 T HA 0.638 4.988 4.350 0.000 0.000 0.289 443 T C -2.451 172.222 174.700 -0.045 0.000 1.082 443 T CA -1.610 60.448 62.100 -0.070 0.000 1.009 443 T CB 1.864 70.689 68.868 -0.071 0.000 1.234 443 T HN 0.384 nan 8.240 nan 0.000 0.526 444 P HA 0.008 nan 4.420 nan 0.000 0.218 444 P C 1.667 178.968 177.300 0.001 0.000 1.148 444 P CA 0.552 63.626 63.100 -0.043 0.000 0.822 444 P CB -0.091 31.560 31.700 -0.081 0.000 0.784 445 I N 0.179 120.751 120.570 0.003 0.000 2.264 445 I HA -0.221 3.949 4.170 0.000 0.000 0.248 445 I C 1.577 177.739 176.117 0.074 0.000 1.111 445 I CA 1.772 63.096 61.300 0.040 0.000 1.382 445 I CB -1.247 36.763 38.000 0.017 0.000 1.060 445 I HN 0.081 nan 8.210 nan 0.000 0.418 446 D N 0.620 121.047 120.400 0.045 0.000 2.144 446 D HA -0.114 4.526 4.640 0.000 0.000 0.199 446 D C 2.356 178.692 176.300 0.061 0.000 0.984 446 D CA 1.024 55.051 54.000 0.045 0.000 0.834 446 D CB 0.072 40.882 40.800 0.016 0.000 0.955 446 D HN 0.206 nan 8.370 nan 0.000 0.465 447 V N 1.149 121.101 119.914 0.065 0.000 2.379 447 V HA -0.188 3.932 4.120 0.000 0.000 0.245 447 V C 2.186 178.376 176.094 0.159 0.000 1.044 447 V CA 0.874 63.222 62.300 0.079 0.000 1.036 447 V CB -0.539 31.312 31.823 0.047 0.000 0.664 447 V HN 0.040 nan 8.190 nan 0.000 0.453 448 F N 1.632 121.565 119.950 -0.029 0.000 2.126 448 F HA -0.165 4.362 4.527 0.000 0.000 0.299 448 F C 2.354 178.191 175.800 0.062 0.000 1.096 448 F CA 1.781 59.766 58.000 -0.024 0.000 1.255 448 F CB -0.551 38.367 39.000 -0.137 0.000 0.997 448 F HN 0.282 nan 8.300 nan 0.000 0.479 449 E N -0.202 120.051 120.200 0.088 0.000 2.153 449 E HA -0.188 4.162 4.350 0.000 0.000 0.194 449 E C 2.287 178.905 176.600 0.029 0.000 0.988 449 E CA 0.980 57.408 56.400 0.047 0.000 0.811 449 E CB -0.361 29.393 29.700 0.090 0.000 0.746 449 E HN 0.431 nan 8.360 nan 0.000 0.466 450 A N 0.591 123.444 122.820 0.055 0.000 2.070 450 A HA -0.129 4.191 4.320 0.000 0.000 0.220 450 A C 2.005 179.617 177.584 0.047 0.000 1.159 450 A CA 0.966 53.030 52.037 0.044 0.000 0.656 450 A CB -0.269 18.759 19.000 0.047 0.000 0.800 450 A HN 0.153 nan 8.150 nan 0.000 0.453 451 I N -2.070 118.544 120.570 0.074 0.000 2.810 451 I HA 0.055 4.225 4.170 0.000 0.000 0.262 451 I C 2.257 178.396 176.117 0.037 0.000 1.131 451 I CA 0.969 62.321 61.300 0.087 0.000 1.453 451 I CB 0.163 38.276 38.000 0.187 0.000 1.161 451 I HN 0.266 nan 8.210 nan 0.000 0.444 452 A N 0.229 123.020 122.820 -0.048 0.000 2.469 452 A HA 0.607 4.927 4.320 0.000 0.000 0.245 452 A C 0.928 178.426 177.584 -0.143 0.000 1.221 452 A CA 0.345 52.310 52.037 -0.120 0.000 0.946 452 A CB 0.056 18.854 19.000 -0.337 0.000 1.049 452 A HN 0.432 nan 8.150 nan 0.000 0.529 453 G N -0.315 108.421 108.800 -0.107 0.000 2.655 453 G HA2 -0.021 3.939 3.960 0.000 0.000 0.680 453 G HA3 -0.021 3.939 3.960 0.000 0.000 0.680 453 G C -0.944 173.869 174.900 -0.145 0.000 1.302 453 G CA -0.661 44.364 45.100 -0.126 0.000 0.872 453 G HN 0.219 nan 8.290 nan 0.000 0.540 454 E N -0.521 119.583 120.200 -0.160 0.000 2.360 454 E HA 0.395 4.745 4.350 0.000 0.000 0.269 454 E C -0.371 176.073 176.600 -0.261 0.000 1.022 454 E CA 0.257 56.596 56.400 -0.103 0.000 0.887 454 E CB 0.546 30.200 29.700 -0.076 0.000 0.990 454 E HN 0.313 nan 8.360 nan 0.000 0.426 455 F N 3.503 123.411 119.950 -0.070 0.000 2.366 455 F HA 0.251 4.778 4.527 0.000 0.000 0.357 455 F C -1.784 174.012 175.800 -0.007 0.000 1.107 455 F CA -2.026 55.951 58.000 -0.039 0.000 1.208 455 F CB 0.922 39.907 39.000 -0.025 0.000 1.464 455 F HN 0.097 nan 8.300 nan 0.000 0.501 456 P HA 0.034 nan 4.420 nan 0.000 0.268 456 P C -0.265 177.081 177.300 0.076 0.000 1.205 456 P CA -0.067 63.069 63.100 0.059 0.000 0.771 456 P CB 0.725 32.433 31.700 0.012 0.000 0.858 457 D N 1.179 121.622 120.400 0.071 0.000 2.361 457 D HA -0.039 4.601 4.640 0.000 0.000 0.239 457 D C 1.361 177.671 176.300 0.017 0.000 1.200 457 D CA -0.112 53.916 54.000 0.047 0.000 0.915 457 D CB 0.469 41.293 40.800 0.040 0.000 1.170 457 D HN 0.492 nan 8.370 nan 0.000 0.444 458 E N -0.018 120.178 120.200 -0.007 0.000 2.147 458 E HA -0.234 4.116 4.350 0.000 0.000 0.199 458 E C 0.497 177.091 176.600 -0.010 0.000 1.005 458 E CA 1.375 57.769 56.400 -0.010 0.000 0.810 458 E CB 0.195 29.880 29.700 -0.025 0.000 0.736 458 E HN 0.435 nan 8.360 nan 0.000 0.460 459 D N -0.604 119.785 120.400 -0.017 0.000 2.427 459 D HA 0.071 4.711 4.640 0.000 0.000 0.224 459 D C -0.013 176.294 176.300 0.011 0.000 1.157 459 D CA 0.003 54.000 54.000 -0.005 0.000 0.828 459 D CB -0.057 40.738 40.800 -0.009 0.000 0.974 459 D HN 0.155 nan 8.370 nan 0.000 0.498 460 E N 0.000 120.209 120.200 0.015 0.000 2.725 460 E HA 0.000 4.350 4.350 0.000 0.000 0.291 460 E CA 0.000 56.413 56.400 0.021 0.000 0.976 460 E CB 0.000 29.720 29.700 0.033 0.000 0.812 460 E HN 0.000 nan 8.360 nan 0.000 0.440