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 2gvz_1_A DATA FIRST_RESID 377 DATA SEQUENCE MMFHKIYIQK HDNVSILFAD IEGFTSLASQ CTAQELVMTL NELFARFDKL DATA SEQUENCE AAENHCLRIK ILGDCYYCVS GLPEARADHA HCCVEMGMDM IEAISLVREM DATA SEQUENCE TGVNVNMRVG IHSGRVHCGV LGLRKWQFDV WSNDVTLANH MEAGGKAGRI DATA SEQUENCE HITKATLSYL NGDYEVEPGC GGERNAYLKE HSIETFLIL 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 377 M HA 0.000 nan 4.480 nan 0.000 0.227 377 M C 0.000 176.344 176.300 0.074 0.000 1.140 377 M CA 0.000 55.345 55.300 0.075 0.000 0.988 377 M CB 0.000 32.630 32.600 0.050 0.000 1.302 378 M N 0.520 120.169 119.600 0.081 0.000 2.191 378 M HA 0.327 4.807 4.480 -0.000 0.000 0.262 378 M C -0.054 176.227 176.300 -0.031 0.000 1.083 378 M CA 1.282 56.606 55.300 0.040 0.000 1.154 378 M CB -0.411 32.252 32.600 0.104 0.000 1.344 378 M HN 0.199 nan 8.290 nan 0.000 0.431 379 F N 0.142 120.063 119.950 -0.050 0.000 2.427 379 F HA 0.271 4.797 4.527 -0.001 0.000 0.346 379 F C 0.710 176.511 175.800 0.001 0.000 1.120 379 F CA -0.852 57.100 58.000 -0.080 0.000 1.033 379 F CB 0.437 39.394 39.000 -0.072 0.000 1.126 379 F HN 0.157 nan 8.300 nan 0.000 0.462 380 H N 3.129 122.258 119.070 0.099 0.000 3.058 380 H HA -0.065 4.491 4.556 -0.000 0.000 0.347 380 H C 1.408 176.752 175.328 0.027 0.000 1.087 380 H CA 0.075 56.161 56.048 0.063 0.000 1.375 380 H CB 0.800 30.604 29.762 0.070 0.000 1.312 380 H HN 0.654 nan 8.280 nan 0.000 0.607 381 K N 1.710 122.151 120.400 0.068 0.000 2.144 381 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 381 K C 0.326 176.757 176.600 -0.282 0.000 1.047 381 K CA 1.547 57.717 56.287 -0.196 0.000 0.927 381 K CB -0.541 31.654 32.500 -0.508 0.000 0.716 381 K HN 0.669 nan 8.250 nan 0.000 0.454 382 I N -1.738 118.743 120.570 -0.149 0.000 6.364 382 I HA -0.273 3.897 4.170 -0.000 0.000 0.126 382 I C -1.039 174.954 176.117 -0.207 0.000 1.442 382 I CA 0.637 61.870 61.300 -0.112 0.000 2.500 382 I CB -1.762 36.189 38.000 -0.082 0.000 2.730 382 I HN 0.004 nan 8.210 nan 0.000 0.290 383 Y N 6.702 126.938 120.300 -0.107 0.000 2.734 383 Y HA 0.538 5.088 4.550 -0.000 0.000 0.353 383 Y C 0.801 176.663 175.900 -0.063 0.000 1.244 383 Y CA -0.466 57.570 58.100 -0.107 0.000 1.950 383 Y CB -0.237 38.082 38.460 -0.234 0.000 2.028 383 Y HN 0.402 nan 8.280 nan 0.000 0.421 384 I N 1.997 122.601 120.570 0.057 0.000 2.646 384 I HA 0.367 4.537 4.170 -0.000 0.000 0.299 384 I C -0.467 175.719 176.117 0.114 0.000 1.036 384 I CA -1.457 59.912 61.300 0.116 0.000 1.074 384 I CB 2.036 40.069 38.000 0.055 0.000 1.258 384 I HN 0.357 nan 8.210 nan 0.000 0.430 385 Q N 3.563 123.460 119.800 0.162 0.000 2.263 385 Q HA 0.483 4.822 4.340 -0.000 0.000 0.266 385 Q C -0.945 175.077 176.000 0.036 0.000 1.002 385 Q CA -0.954 54.889 55.803 0.066 0.000 0.790 385 Q CB 2.811 31.524 28.738 -0.041 0.000 1.272 385 Q HN 0.526 nan 8.270 nan 0.000 0.435 386 K N 1.944 122.331 120.400 -0.022 0.000 2.397 386 K HA 0.054 4.374 4.320 -0.000 0.000 0.265 386 K C -1.215 175.252 176.600 -0.221 0.000 0.982 386 K CA 0.298 56.392 56.287 -0.321 0.000 0.931 386 K CB 0.489 32.770 32.500 -0.366 0.000 0.943 386 K HN 0.846 nan 8.250 nan 0.000 0.501 387 H N 1.273 120.233 119.070 -0.183 0.000 3.235 387 H HA 0.039 4.594 4.556 -0.000 0.000 0.324 387 H C -0.644 174.604 175.328 -0.133 0.000 1.059 387 H CA -0.660 55.322 56.048 -0.110 0.000 1.497 387 H CB 1.309 31.036 29.762 -0.060 0.000 1.986 387 H HN 0.765 nan 8.280 nan 0.000 0.444 388 D N 1.914 122.329 120.400 0.026 0.000 2.305 388 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 388 D C -0.311 175.929 176.300 -0.099 0.000 0.974 388 D CA 0.724 54.698 54.000 -0.043 0.000 0.871 388 D CB 0.597 41.382 40.800 -0.026 0.000 0.947 388 D HN 0.433 nan 8.370 nan 0.000 0.516 389 N N 0.538 119.107 118.700 -0.218 0.000 2.648 389 N HA 0.169 4.909 4.740 -0.000 0.000 0.261 389 N C -0.664 174.344 175.510 -0.835 0.000 1.138 389 N CA -0.198 52.599 53.050 -0.422 0.000 0.804 389 N CB 2.185 40.440 38.487 -0.387 0.000 1.237 389 N HN -0.098 nan 8.380 nan 0.000 0.532 390 V N -1.300 118.247 119.914 -0.612 0.000 3.181 390 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 390 V C -0.218 175.812 176.094 -0.106 0.000 1.214 390 V CA -0.646 61.361 62.300 -0.487 0.000 1.053 390 V CB 2.132 33.807 31.823 -0.248 0.000 1.069 390 V HN 0.257 nan 8.190 nan 0.000 0.441 391 S N 1.724 117.470 115.700 0.077 0.000 2.509 391 S HA 0.798 5.268 4.470 -0.000 0.000 0.297 391 S C -0.518 174.131 174.600 0.081 0.000 1.118 391 S CA -0.449 57.822 58.200 0.118 0.000 1.074 391 S CB 1.108 64.388 63.200 0.133 0.000 1.038 391 S HN 0.676 nan 8.310 nan 0.000 0.498 392 I N 3.060 123.695 120.570 0.108 0.000 2.418 392 I HA 0.426 4.596 4.170 -0.000 0.000 0.287 392 I C -0.775 175.499 176.117 0.261 0.000 1.008 392 I CA -0.529 60.880 61.300 0.182 0.000 1.104 392 I CB 1.449 39.585 38.000 0.227 0.000 1.264 392 I HN 0.386 nan 8.210 nan 0.000 0.438 393 L N 6.474 127.839 121.223 0.235 0.000 2.317 393 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 393 L C -1.581 175.473 176.870 0.307 0.000 1.024 393 L CA -0.257 54.728 54.840 0.243 0.000 0.810 393 L CB 1.296 43.422 42.059 0.113 0.000 1.240 393 L HN 0.349 nan 8.230 nan 0.000 0.427 394 F N 3.607 123.602 119.950 0.074 0.000 2.529 394 F HA 0.770 5.297 4.527 -0.000 0.000 0.320 394 F C 0.055 175.904 175.800 0.083 0.000 1.118 394 F CA -0.451 57.596 58.000 0.079 0.000 0.915 394 F CB 2.175 41.172 39.000 -0.004 0.000 1.161 394 F HN 0.523 nan 8.300 nan 0.000 0.445 395 A N 2.436 125.390 122.820 0.224 0.000 2.414 395 A HA 0.736 5.056 4.320 -0.000 0.000 0.306 395 A C -1.876 175.838 177.584 0.217 0.000 1.054 395 A CA -0.526 51.627 52.037 0.193 0.000 0.724 395 A CB 1.680 20.767 19.000 0.145 0.000 1.267 395 A HN 0.651 nan 8.150 nan 0.000 0.418 396 D N 0.995 121.500 120.400 0.175 0.000 2.964 396 D HA 0.414 5.054 4.640 -0.000 0.000 0.234 396 D C -0.546 175.834 176.300 0.133 0.000 1.223 396 D CA -0.388 53.706 54.000 0.157 0.000 0.889 396 D CB 1.136 42.010 40.800 0.123 0.000 1.609 396 D HN 0.321 nan 8.370 nan 0.000 0.523 397 I N 2.635 123.274 120.570 0.116 0.000 2.573 397 I HA 0.058 4.228 4.170 -0.000 0.000 0.295 397 I C 0.894 177.100 176.117 0.148 0.000 1.141 397 I CA 0.188 61.556 61.300 0.112 0.000 1.364 397 I CB -0.920 37.106 38.000 0.043 0.000 1.447 397 I HN 0.523 nan 8.210 nan 0.000 0.571 398 E N 5.206 125.476 120.200 0.117 0.000 2.558 398 E HA 0.151 4.501 4.350 -0.000 0.000 0.255 398 E C 1.312 177.980 176.600 0.113 0.000 0.968 398 E CA 0.795 57.255 56.400 0.100 0.000 0.939 398 E CB 0.303 30.043 29.700 0.067 0.000 0.921 398 E HN 0.896 nan 8.360 nan 0.000 0.477 399 G N 4.293 113.158 108.800 0.109 0.000 2.162 399 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 399 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 399 G C 0.393 175.353 174.900 0.101 0.000 0.976 399 G CA 0.291 45.442 45.100 0.086 0.000 0.655 399 G HN 0.693 nan 8.290 nan 0.000 0.533 400 F N 2.107 122.068 119.950 0.017 0.000 2.063 400 F HA -0.204 4.322 4.527 -0.000 0.000 0.298 400 F C 2.732 178.538 175.800 0.009 0.000 1.105 400 F CA 3.069 61.075 58.000 0.010 0.000 1.215 400 F CB -0.728 38.284 39.000 0.020 0.000 0.972 400 F HN 0.211 nan 8.300 nan 0.000 0.483 401 T N -0.361 114.188 114.554 -0.008 0.000 2.822 401 T HA -0.258 4.092 4.350 -0.000 0.000 0.270 401 T C 2.215 176.811 174.700 -0.173 0.000 1.064 401 T CA 1.556 63.595 62.100 -0.102 0.000 1.131 401 T CB -0.833 68.051 68.868 0.027 0.000 0.858 401 T HN 0.546 nan 8.240 nan 0.000 0.483 402 S N 1.773 117.393 115.700 -0.134 0.000 2.368 402 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 402 S C 2.050 176.544 174.600 -0.177 0.000 1.029 402 S CA 0.355 58.488 58.200 -0.113 0.000 0.988 402 S CB -0.644 62.518 63.200 -0.063 0.000 0.838 402 S HN 0.269 nan 8.310 nan 0.000 0.462 403 L N 2.088 123.141 121.223 -0.284 0.000 2.083 403 L HA 0.039 4.379 4.340 -0.000 0.000 0.209 403 L C 2.854 179.511 176.870 -0.355 0.000 1.083 403 L CA 2.053 56.696 54.840 -0.328 0.000 0.752 403 L CB -1.949 39.832 42.059 -0.464 0.000 0.899 403 L HN 0.481 nan 8.230 nan 0.000 0.433 404 A N -0.145 122.393 122.820 -0.470 0.000 1.865 404 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 404 A C 2.295 179.781 177.584 -0.163 0.000 1.191 404 A CA 2.206 54.050 52.037 -0.323 0.000 0.623 404 A CB -0.971 17.859 19.000 -0.284 0.000 0.826 404 A HN 0.652 nan 8.150 nan 0.000 0.444 405 S N -1.458 114.165 115.700 -0.128 0.000 2.595 405 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 405 S C 1.531 176.089 174.600 -0.070 0.000 0.974 405 S CA 1.408 59.562 58.200 -0.078 0.000 0.942 405 S CB 0.001 63.165 63.200 -0.059 0.000 0.766 405 S HN 0.583 nan 8.310 nan 0.000 0.536 406 Q N -0.225 119.522 119.800 -0.089 0.000 2.511 406 Q HA 0.386 4.726 4.340 -0.000 0.000 0.236 406 Q C 0.202 176.164 176.000 -0.063 0.000 0.893 406 Q CA 0.516 56.277 55.803 -0.070 0.000 0.947 406 Q CB 0.445 29.139 28.738 -0.074 0.000 1.110 406 Q HN 0.611 nan 8.270 nan 0.000 0.591 407 C N 1.532 120.784 119.300 -0.080 0.000 2.351 407 C HA 0.597 5.057 4.460 -0.000 0.000 0.359 407 C C 0.292 175.256 174.990 -0.043 0.000 1.193 407 C CA -0.519 58.464 59.018 -0.059 0.000 2.270 407 C CB 0.883 28.584 27.740 -0.064 0.000 2.369 407 C HN 0.617 nan 8.230 nan 0.000 0.553 408 T N 0.218 114.756 114.554 -0.026 0.000 2.940 408 T HA 0.283 4.633 4.350 -0.000 0.000 0.309 408 T C 1.103 175.800 174.700 -0.005 0.000 1.056 408 T CA 0.183 62.275 62.100 -0.014 0.000 1.137 408 T CB 0.716 69.580 68.868 -0.008 0.000 0.976 408 T HN 0.869 nan 8.240 nan 0.000 0.547 409 A N 2.062 124.885 122.820 0.004 0.000 1.948 409 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 409 A C 2.507 180.108 177.584 0.029 0.000 1.177 409 A CA 1.486 53.536 52.037 0.022 0.000 0.636 409 A CB -0.762 18.252 19.000 0.024 0.000 0.815 409 A HN 0.895 nan 8.150 nan 0.000 0.449 410 Q N -0.903 118.908 119.800 0.017 0.000 2.016 410 Q HA -0.206 4.133 4.340 -0.000 0.000 0.200 410 Q C 2.099 178.108 176.000 0.014 0.000 0.978 410 Q CA 1.703 57.515 55.803 0.016 0.000 0.833 410 Q CB -0.387 28.357 28.738 0.009 0.000 0.895 410 Q HN 0.902 nan 8.270 nan 0.000 0.427 411 E N 0.434 120.637 120.200 0.006 0.000 2.204 411 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 411 E C 2.063 178.670 176.600 0.012 0.000 0.990 411 E CA 0.375 56.775 56.400 0.000 0.000 0.821 411 E CB 0.063 29.758 29.700 -0.009 0.000 0.750 411 E HN 0.248 nan 8.360 nan 0.000 0.477 412 L N -0.220 121.023 121.223 0.033 0.000 2.007 412 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 412 L C 2.447 179.375 176.870 0.097 0.000 1.073 412 L CA 0.667 55.563 54.840 0.094 0.000 0.744 412 L CB -0.320 41.809 42.059 0.116 0.000 0.898 412 L HN 0.069 nan 8.230 nan 0.000 0.435 413 V N -0.206 119.754 119.914 0.076 0.000 2.660 413 V HA -0.358 3.762 4.120 -0.000 0.000 0.257 413 V C 2.260 178.363 176.094 0.015 0.000 1.088 413 V CA 1.947 64.280 62.300 0.055 0.000 1.106 413 V CB -0.457 31.396 31.823 0.051 0.000 0.686 413 V HN 0.460 nan 8.190 nan 0.000 0.481 414 M N -0.546 119.056 119.600 0.004 0.000 2.191 414 M HA -0.115 4.364 4.480 -0.000 0.000 0.262 414 M C 2.312 178.575 176.300 -0.062 0.000 1.083 414 M CA 1.896 57.183 55.300 -0.022 0.000 1.154 414 M CB -0.181 32.411 32.600 -0.015 0.000 1.344 414 M HN 0.301 nan 8.290 nan 0.000 0.431 415 T N 1.768 116.290 114.554 -0.053 0.000 2.699 415 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 415 T C 1.595 176.168 174.700 -0.211 0.000 1.036 415 T CA 1.669 63.713 62.100 -0.093 0.000 1.147 415 T CB -0.446 68.405 68.868 -0.028 0.000 0.862 415 T HN 0.289 nan 8.240 nan 0.000 0.446 416 L N 2.160 123.258 121.223 -0.208 0.000 1.970 416 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 416 L C 2.304 178.847 176.870 -0.544 0.000 1.071 416 L CA 1.781 56.345 54.840 -0.461 0.000 0.751 416 L CB -0.868 41.041 42.059 -0.250 0.000 0.889 416 L HN 0.207 nan 8.230 nan 0.000 0.432 417 N N -0.461 118.125 118.700 -0.191 0.000 2.104 417 N HA -0.271 4.469 4.740 -0.000 0.000 0.190 417 N C 1.881 177.313 175.510 -0.130 0.000 1.024 417 N CA 1.612 54.631 53.050 -0.052 0.000 0.853 417 N CB -0.070 38.421 38.487 0.006 0.000 1.008 417 N HN 0.466 nan 8.380 nan 0.000 0.424 418 E N 1.137 121.236 120.200 -0.169 0.000 2.048 418 E HA -0.194 4.155 4.350 -0.000 0.000 0.202 418 E C 2.157 178.595 176.600 -0.269 0.000 1.021 418 E CA 1.288 57.589 56.400 -0.165 0.000 0.825 418 E CB -0.932 28.680 29.700 -0.146 0.000 0.756 418 E HN 0.352 nan 8.360 nan 0.000 0.454 419 L N -0.352 120.590 121.223 -0.467 0.000 2.013 419 L HA -0.166 4.173 4.340 -0.000 0.000 0.212 419 L C 2.233 178.516 176.870 -0.978 0.000 1.073 419 L CA 1.918 56.289 54.840 -0.781 0.000 0.753 419 L CB -0.691 40.735 42.059 -1.055 0.000 0.890 419 L HN 0.187 nan 8.230 nan 0.000 0.432 420 F N -0.211 119.337 119.950 -0.670 0.000 2.365 420 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 420 F C 2.412 178.125 175.800 -0.146 0.000 1.090 420 F CA 0.516 58.245 58.000 -0.451 0.000 1.408 420 F CB -1.615 37.296 39.000 -0.148 0.000 1.060 420 F HN 0.220 nan 8.300 nan 0.000 0.534 421 A N 0.290 123.124 122.820 0.024 0.000 1.855 421 A HA -0.185 4.134 4.320 -0.000 0.000 0.215 421 A C 2.322 179.946 177.584 0.066 0.000 1.191 421 A CA 1.602 53.671 52.037 0.054 0.000 0.613 421 A CB -0.683 18.322 19.000 0.008 0.000 0.829 421 A HN 0.271 nan 8.150 nan 0.000 0.442 422 R N -1.085 119.424 120.500 0.016 0.000 2.189 422 R HA 0.007 4.346 4.340 -0.000 0.000 0.223 422 R C 1.674 178.109 176.300 0.225 0.000 1.092 422 R CA 1.221 57.369 56.100 0.079 0.000 0.989 422 R CB -0.549 29.774 30.300 0.038 0.000 0.876 422 R HN 0.602 nan 8.270 nan 0.000 0.457 423 F N 0.183 120.101 119.950 -0.053 0.000 2.084 423 F HA -0.151 4.376 4.527 -0.000 0.000 0.296 423 F C 1.547 177.365 175.800 0.029 0.000 1.111 423 F CA 0.981 58.896 58.000 -0.142 0.000 1.224 423 F CB -0.066 38.598 39.000 -0.560 0.000 0.991 423 F HN 0.151 nan 8.300 nan 0.000 0.471 424 D N 0.030 120.630 120.400 0.333 0.000 2.265 424 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 424 D C 1.840 178.235 176.300 0.159 0.000 0.977 424 D CA 0.997 55.155 54.000 0.263 0.000 0.871 424 D CB -0.055 40.866 40.800 0.202 0.000 0.925 424 D HN 0.226 nan 8.370 nan 0.000 0.485 425 K N 0.041 120.524 120.400 0.139 0.000 1.980 425 K HA 0.035 4.354 4.320 -0.000 0.000 0.208 425 K C 2.016 178.668 176.600 0.085 0.000 1.043 425 K CA 0.602 56.946 56.287 0.095 0.000 0.938 425 K CB -0.235 32.313 32.500 0.081 0.000 0.724 425 K HN 0.100 nan 8.250 nan 0.000 0.438 426 L N 1.030 122.305 121.223 0.088 0.000 2.351 426 L HA -0.211 4.129 4.340 -0.000 0.000 0.220 426 L C 2.393 179.291 176.870 0.047 0.000 1.127 426 L CA 0.772 55.644 54.840 0.053 0.000 0.786 426 L CB -0.682 41.398 42.059 0.035 0.000 0.914 426 L HN 0.255 nan 8.230 nan 0.000 0.443 427 A N 0.396 123.265 122.820 0.082 0.000 1.832 427 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 427 A C 2.510 180.142 177.584 0.080 0.000 1.204 427 A CA 1.267 53.358 52.037 0.091 0.000 0.606 427 A CB -0.810 18.282 19.000 0.154 0.000 0.849 427 A HN 0.322 nan 8.150 nan 0.000 0.445 428 A N -0.606 122.264 122.820 0.083 0.000 2.178 428 A HA -0.051 4.268 4.320 -0.000 0.000 0.218 428 A C 1.766 179.417 177.584 0.113 0.000 1.157 428 A CA 1.762 53.850 52.037 0.086 0.000 0.689 428 A CB -0.421 18.619 19.000 0.067 0.000 0.787 428 A HN 0.620 nan 8.150 nan 0.000 0.465 429 E N 0.320 120.566 120.200 0.077 0.000 2.033 429 E HA -0.047 4.303 4.350 -0.000 0.000 0.189 429 E C 1.050 177.639 176.600 -0.018 0.000 0.979 429 E CA 0.890 57.315 56.400 0.042 0.000 0.802 429 E CB -0.069 29.643 29.700 0.020 0.000 0.763 429 E HN 0.499 nan 8.360 nan 0.000 0.449 430 N N 0.801 119.500 118.700 -0.001 0.000 2.485 430 N HA -0.043 4.697 4.740 -0.000 0.000 0.199 430 N C -0.721 174.819 175.510 0.051 0.000 1.236 430 N CA 0.479 53.509 53.050 -0.033 0.000 0.852 430 N CB -0.105 38.385 38.487 0.005 0.000 1.018 430 N HN 0.361 nan 8.380 nan 0.000 0.457 431 H N -2.042 117.037 119.070 0.015 0.000 2.899 431 H HA -0.160 4.396 4.556 -0.000 0.000 0.282 431 H C 0.057 175.389 175.328 0.007 0.000 1.198 431 H CA 0.203 56.256 56.048 0.008 0.000 1.140 431 H CB -1.885 27.880 29.762 0.005 0.000 1.317 431 H HN 0.470 nan 8.280 nan 0.000 0.375 432 C N -0.461 118.911 119.300 0.119 0.000 2.401 432 C HA 0.808 5.268 4.460 -0.000 0.000 0.356 432 C C 0.415 175.426 174.990 0.036 0.000 1.192 432 C CA -1.274 57.782 59.018 0.064 0.000 2.028 432 C CB 1.492 29.262 27.740 0.051 0.000 2.344 432 C HN 0.361 nan 8.230 nan 0.000 0.525 433 L N 1.310 122.539 121.223 0.010 0.000 2.333 433 L HA 0.591 4.931 4.340 -0.000 0.000 0.280 433 L C 0.026 176.857 176.870 -0.065 0.000 1.004 433 L CA -0.586 54.248 54.840 -0.010 0.000 0.820 433 L CB 0.939 43.005 42.059 0.011 0.000 1.247 433 L HN 0.883 nan 8.230 nan 0.000 0.416 434 R N 4.479 124.909 120.500 -0.116 0.000 2.298 434 R HA 0.343 4.683 4.340 -0.000 0.000 0.310 434 R C 0.272 176.382 176.300 -0.316 0.000 1.068 434 R CA -0.094 55.819 56.100 -0.312 0.000 0.957 434 R CB 0.647 30.724 30.300 -0.372 0.000 1.003 434 R HN 0.980 nan 8.270 nan 0.000 0.454 435 I N 2.602 122.861 120.570 -0.518 0.000 2.272 435 I HA 0.028 4.198 4.170 -0.000 0.000 0.235 435 I C 0.988 176.746 176.117 -0.599 0.000 1.071 435 I CA 0.963 61.955 61.300 -0.515 0.000 1.374 435 I CB -0.064 37.486 38.000 -0.749 0.000 1.121 435 I HN 0.512 nan 8.210 nan 0.000 0.420 436 K N -0.072 119.708 120.400 -1.034 0.000 2.499 436 K HA 0.620 4.940 4.320 -0.000 0.000 0.277 436 K C -1.767 174.384 176.600 -0.748 0.000 1.025 436 K CA -0.679 55.179 56.287 -0.715 0.000 0.900 436 K CB 2.656 34.864 32.500 -0.487 0.000 1.494 436 K HN -0.031 nan 8.250 nan 0.000 0.442 437 I N 2.612 122.931 120.570 -0.419 0.000 2.533 437 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 437 I C -1.255 174.780 176.117 -0.137 0.000 1.056 437 I CA -0.849 60.245 61.300 -0.343 0.000 1.057 437 I CB 1.847 39.591 38.000 -0.426 0.000 1.240 437 I HN 0.390 nan 8.210 nan 0.000 0.423 438 L N 6.380 127.573 121.223 -0.049 0.000 2.417 438 L HA 0.495 4.835 4.340 -0.000 0.000 0.259 438 L C 0.879 177.778 176.870 0.049 0.000 1.023 438 L CA -0.249 54.607 54.840 0.027 0.000 0.901 438 L CB 1.108 43.212 42.059 0.075 0.000 1.227 438 L HN 0.934 nan 8.230 nan 0.000 0.454 439 G N 2.406 111.239 108.800 0.054 0.000 3.024 439 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.339 439 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.339 439 G C 0.685 175.648 174.900 0.104 0.000 1.200 439 G CA 0.775 45.919 45.100 0.073 0.000 0.968 439 G HN 0.776 nan 8.290 nan 0.000 0.593 440 D N 0.115 120.544 120.400 0.047 0.000 2.398 440 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 440 D C 0.600 177.032 176.300 0.220 0.000 1.094 440 D CA 0.496 54.526 54.000 0.050 0.000 0.839 440 D CB -0.227 40.437 40.800 -0.227 0.000 0.963 440 D HN 0.492 nan 8.370 nan 0.000 0.506 441 C N 2.000 121.403 119.300 0.171 0.000 2.225 441 C HA 0.392 4.852 4.460 -0.000 0.000 0.328 441 C C -0.950 174.125 174.990 0.141 0.000 1.187 441 C CA -0.716 58.408 59.018 0.177 0.000 1.665 441 C CB -1.636 26.189 27.740 0.141 0.000 2.253 441 C HN 0.321 nan 8.230 nan 0.000 0.497 442 Y N 7.681 127.995 120.300 0.023 0.000 2.402 442 Y HA 0.555 5.105 4.550 -0.000 0.000 0.332 442 Y C -0.735 175.075 175.900 -0.151 0.000 0.960 442 Y CA -0.950 57.065 58.100 -0.141 0.000 1.228 442 Y CB 0.254 38.718 38.460 0.007 0.000 1.120 442 Y HN 0.741 nan 8.280 nan 0.000 0.491 443 Y N 4.533 124.441 120.300 -0.653 0.000 2.328 443 Y HA 0.623 5.173 4.550 -0.000 0.000 0.333 443 Y C -0.958 174.540 175.900 -0.670 0.000 0.958 443 Y CA -2.316 55.294 58.100 -0.817 0.000 1.167 443 Y CB -0.041 37.376 38.460 -1.739 0.000 1.151 443 Y HN 0.649 nan 8.280 nan 0.000 0.470 444 C N 4.047 123.132 119.300 -0.357 0.000 2.298 444 C HA 0.809 5.269 4.460 -0.000 0.000 0.323 444 C C 0.419 175.359 174.990 -0.084 0.000 1.284 444 C CA -1.037 57.825 59.018 -0.259 0.000 1.577 444 C CB 0.103 27.760 27.740 -0.139 0.000 2.249 444 C HN 0.996 nan 8.230 nan 0.000 0.497 445 V N 3.087 122.962 119.914 -0.065 0.000 3.403 445 V HA 0.788 4.907 4.120 -0.000 0.000 0.305 445 V C 0.362 176.462 176.094 0.010 0.000 1.060 445 V CA 0.442 62.746 62.300 0.006 0.000 1.053 445 V CB 2.009 33.833 31.823 0.001 0.000 1.198 445 V HN 1.202 nan 8.190 nan 0.000 0.447 446 S N 0.275 115.986 115.700 0.019 0.000 2.588 446 S HA 0.667 5.137 4.470 -0.000 0.000 0.275 446 S C 0.134 174.726 174.600 -0.013 0.000 1.130 446 S CA 0.351 58.566 58.200 0.025 0.000 0.855 446 S CB 1.337 64.574 63.200 0.062 0.000 1.116 446 S HN 2.453 nan 8.310 nan 0.000 0.472 447 G N 1.118 109.902 108.800 -0.027 0.000 2.132 447 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.228 447 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.228 447 G C -0.461 174.319 174.900 -0.199 0.000 1.000 447 G CA 0.438 45.470 45.100 -0.112 0.000 0.693 447 G HN 0.843 nan 8.290 nan 0.000 0.515 448 L N -0.553 120.596 121.223 -0.122 0.000 2.393 448 L HA 0.525 4.865 4.340 -0.000 0.000 0.260 448 L C -1.013 175.826 176.870 -0.053 0.000 1.002 448 L CA -1.922 52.852 54.840 -0.111 0.000 0.818 448 L CB 2.228 44.284 42.059 -0.006 0.000 1.369 448 L HN -0.030 nan 8.230 nan 0.000 0.412 449 P HA -0.029 nan 4.420 nan 0.000 0.217 449 P C 0.223 177.513 177.300 -0.015 0.000 1.153 449 P CA 0.531 63.648 63.100 0.028 0.000 0.843 449 P CB 0.544 32.271 31.700 0.044 0.000 0.794 450 E N 1.173 121.354 120.200 -0.032 0.000 2.376 450 E HA 0.232 4.582 4.350 -0.000 0.000 0.266 450 E C -0.337 176.206 176.600 -0.095 0.000 1.009 450 E CA -0.199 56.181 56.400 -0.033 0.000 0.902 450 E CB 0.709 30.385 29.700 -0.041 0.000 0.972 450 E HN 0.075 nan 8.360 nan 0.000 0.439 451 A N 5.648 128.413 122.820 -0.091 0.000 2.524 451 A HA 0.062 4.382 4.320 -0.000 0.000 0.250 451 A C 0.402 177.934 177.584 -0.086 0.000 1.078 451 A CA 0.339 52.296 52.037 -0.134 0.000 0.761 451 A CB 0.141 19.087 19.000 -0.091 0.000 1.012 451 A HN 0.630 nan 8.150 nan 0.000 0.500 452 R N 2.961 123.410 120.500 -0.085 0.000 2.435 452 R HA 0.488 4.827 4.340 -0.000 0.000 0.308 452 R C 0.650 176.977 176.300 0.046 0.000 0.975 452 R CA 0.054 56.143 56.100 -0.018 0.000 0.867 452 R CB 1.202 31.502 30.300 -0.001 0.000 1.171 452 R HN 0.794 nan 8.270 nan 0.000 0.470 453 A N 2.871 125.727 122.820 0.059 0.000 2.259 453 A HA -0.125 4.195 4.320 -0.000 0.000 0.212 453 A C 1.209 178.883 177.584 0.149 0.000 1.178 453 A CA 1.259 53.373 52.037 0.128 0.000 0.734 453 A CB -0.211 18.830 19.000 0.068 0.000 0.774 453 A HN 0.799 nan 8.150 nan 0.000 0.481 454 D N -0.357 120.108 120.400 0.109 0.000 2.340 454 D HA -0.101 4.539 4.640 -0.000 0.000 0.220 454 D C 1.750 178.081 176.300 0.051 0.000 1.039 454 D CA 0.639 54.673 54.000 0.056 0.000 0.866 454 D CB -0.345 40.482 40.800 0.046 0.000 0.913 454 D HN 0.733 nan 8.370 nan 0.000 0.523 455 H N -0.009 119.040 119.070 -0.034 0.000 2.368 455 H HA -0.234 4.322 4.556 -0.000 0.000 0.292 455 H C 1.643 176.968 175.328 -0.004 0.000 1.117 455 H CA 1.599 57.616 56.048 -0.052 0.000 1.231 455 H CB -1.094 28.577 29.762 -0.152 0.000 1.359 455 H HN 0.144 nan 8.280 nan 0.000 0.490 456 A N 2.287 124.830 122.820 -0.462 0.000 1.862 456 A HA -0.302 4.018 4.320 -0.000 0.000 0.214 456 A C 2.246 179.760 177.584 -0.116 0.000 1.228 456 A CA 2.179 54.064 52.037 -0.253 0.000 0.665 456 A CB -1.438 17.407 19.000 -0.258 0.000 0.845 456 A HN 0.664 nan 8.150 nan 0.000 0.459 457 H N -0.731 118.278 119.070 -0.103 0.000 2.431 457 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 457 H C 2.145 177.427 175.328 -0.078 0.000 1.115 457 H CA 1.213 57.212 56.048 -0.083 0.000 1.277 457 H CB -1.256 28.546 29.762 0.067 0.000 1.372 457 H HN 0.510 nan 8.280 nan 0.000 0.516 458 C N -0.182 119.179 119.300 0.102 0.000 2.359 458 C HA -0.264 4.196 4.460 -0.000 0.000 0.279 458 C C 3.058 178.061 174.990 0.022 0.000 1.191 458 C CA 1.187 60.243 59.018 0.064 0.000 1.764 458 C CB -1.110 26.679 27.740 0.082 0.000 2.026 458 C HN 0.715 nan 8.230 nan 0.000 0.442 459 C N 0.378 119.686 119.300 0.013 0.000 2.411 459 C HA -0.073 4.387 4.460 -0.000 0.000 0.279 459 C C 2.683 177.648 174.990 -0.043 0.000 1.288 459 C CA 1.123 60.145 59.018 0.005 0.000 1.764 459 C CB -1.407 26.352 27.740 0.032 0.000 1.974 459 C HN 0.577 nan 8.230 nan 0.000 0.498 460 V N 0.861 120.705 119.914 -0.116 0.000 2.255 460 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 460 V C 2.305 178.299 176.094 -0.166 0.000 1.051 460 V CA 2.188 64.339 62.300 -0.249 0.000 1.018 460 V CB -0.760 30.699 31.823 -0.607 0.000 0.641 460 V HN 0.599 nan 8.190 nan 0.000 0.445 461 E N -0.762 119.389 120.200 -0.080 0.000 2.274 461 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 461 E C 2.014 178.610 176.600 -0.007 0.000 0.996 461 E CA 1.045 57.450 56.400 0.008 0.000 0.840 461 E CB -0.178 29.561 29.700 0.065 0.000 0.772 461 E HN 0.494 nan 8.360 nan 0.000 0.491 462 M N 0.592 120.180 119.600 -0.021 0.000 2.065 462 M HA -0.092 4.388 4.480 -0.000 0.000 0.259 462 M C 2.097 178.359 176.300 -0.065 0.000 1.069 462 M CA 2.092 57.371 55.300 -0.035 0.000 1.110 462 M CB -0.734 31.854 32.600 -0.020 0.000 1.328 462 M HN 0.076 nan 8.290 nan 0.000 0.405 463 G N -0.112 108.659 108.800 -0.047 0.000 2.418 463 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 463 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 463 G C 1.477 176.360 174.900 -0.027 0.000 1.158 463 G CA 1.101 46.176 45.100 -0.042 0.000 0.771 463 G HN 0.413 nan 8.290 nan 0.000 0.545 464 M N 1.108 120.703 119.600 -0.009 0.000 2.082 464 M HA -0.090 4.389 4.480 -0.000 0.000 0.258 464 M C 2.123 178.431 176.300 0.014 0.000 1.071 464 M CA 1.435 56.749 55.300 0.023 0.000 1.103 464 M CB -1.064 31.570 32.600 0.057 0.000 1.307 464 M HN 0.195 nan 8.290 nan 0.000 0.409 465 D N -0.320 120.079 120.400 -0.001 0.000 2.097 465 D HA -0.130 4.509 4.640 -0.000 0.000 0.195 465 D C 2.088 178.375 176.300 -0.023 0.000 0.989 465 D CA 1.213 55.211 54.000 -0.003 0.000 0.827 465 D CB -0.164 40.630 40.800 -0.010 0.000 0.966 465 D HN 0.382 nan 8.370 nan 0.000 0.456 466 M N 0.414 119.957 119.600 -0.096 0.000 2.143 466 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 466 M C 2.099 178.386 176.300 -0.021 0.000 1.071 466 M CA 0.995 56.194 55.300 -0.168 0.000 1.088 466 M CB -0.115 32.305 32.600 -0.301 0.000 1.360 466 M HN 0.056 nan 8.290 nan 0.000 0.404 467 I N 0.006 120.576 120.570 0.001 0.000 2.142 467 I HA -0.256 3.914 4.170 -0.000 0.000 0.240 467 I C 2.282 178.427 176.117 0.047 0.000 1.078 467 I CA 1.642 62.961 61.300 0.033 0.000 1.343 467 I CB -1.380 36.639 38.000 0.032 0.000 1.046 467 I HN 0.425 nan 8.210 nan 0.000 0.405 468 E N 0.990 121.215 120.200 0.042 0.000 2.418 468 E HA -0.085 4.265 4.350 -0.000 0.000 0.197 468 E C 2.067 178.702 176.600 0.059 0.000 1.026 468 E CA 0.651 57.078 56.400 0.044 0.000 0.862 468 E CB 0.169 29.891 29.700 0.036 0.000 0.799 468 E HN 0.414 nan 8.360 nan 0.000 0.518 469 A N 0.776 123.649 122.820 0.088 0.000 2.121 469 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 469 A C 1.498 179.155 177.584 0.122 0.000 1.154 469 A CA 0.511 52.639 52.037 0.152 0.000 0.679 469 A CB -0.159 19.035 19.000 0.323 0.000 0.795 469 A HN 0.290 nan 8.150 nan 0.000 0.458 470 I N 1.550 122.175 120.570 0.093 0.000 3.261 470 I HA 0.036 4.205 4.170 -0.000 0.000 0.341 470 I C 0.268 176.403 176.117 0.030 0.000 1.355 470 I CA -0.146 61.185 61.300 0.051 0.000 1.070 470 I CB 0.128 38.166 38.000 0.063 0.000 1.742 470 I HN 0.271 nan 8.210 nan 0.000 0.498 471 S N 1.732 117.447 115.700 0.024 0.000 3.517 471 S HA 0.249 4.719 4.470 -0.000 0.000 0.284 471 S C 1.066 175.668 174.600 0.005 0.000 1.260 471 S CA -0.533 57.677 58.200 0.016 0.000 0.975 471 S CB -0.125 63.085 63.200 0.016 0.000 1.540 471 S HN 0.500 nan 8.310 nan 0.000 0.506 472 L N 1.820 123.046 121.223 0.005 0.000 2.551 472 L HA -0.080 4.260 4.340 -0.000 0.000 0.230 472 L C 2.002 178.871 176.870 -0.003 0.000 1.163 472 L CA 0.320 55.159 54.840 -0.002 0.000 0.826 472 L CB -0.799 41.260 42.059 0.001 0.000 0.943 472 L HN 0.516 nan 8.230 nan 0.000 0.452 473 V N -0.265 119.649 119.914 0.001 0.000 2.594 473 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 473 V C 2.422 178.514 176.094 -0.003 0.000 1.069 473 V CA 1.791 64.092 62.300 0.001 0.000 1.082 473 V CB -0.627 31.198 31.823 0.004 0.000 0.680 473 V HN 0.519 nan 8.190 nan 0.000 0.469 474 R N -0.598 119.899 120.500 -0.004 0.000 2.419 474 R HA 0.126 4.465 4.340 -0.000 0.000 0.235 474 R C 0.264 176.555 176.300 -0.014 0.000 0.899 474 R CA -0.027 56.068 56.100 -0.008 0.000 1.048 474 R CB 0.696 30.992 30.300 -0.006 0.000 1.182 474 R HN 0.303 nan 8.270 nan 0.000 0.544 475 E N 1.648 121.838 120.200 -0.017 0.000 2.070 475 E HA 0.124 4.474 4.350 -0.000 0.000 0.261 475 E C -0.095 176.492 176.600 -0.022 0.000 0.926 475 E CA -0.320 56.063 56.400 -0.027 0.000 0.760 475 E CB 1.376 31.054 29.700 -0.037 0.000 1.133 475 E HN 0.157 nan 8.360 nan 0.000 0.420 476 M N 2.066 121.654 119.600 -0.021 0.000 3.201 476 M HA -0.032 4.448 4.480 -0.000 0.000 0.194 476 M C 1.424 177.711 176.300 -0.020 0.000 1.313 476 M CA 0.371 55.660 55.300 -0.018 0.000 1.332 476 M CB -1.771 30.820 32.600 -0.016 0.000 1.542 476 M HN 0.186 nan 8.290 nan 0.000 0.428 477 T N -2.253 112.289 114.554 -0.021 0.000 3.077 477 T HA 0.195 4.545 4.350 -0.000 0.000 0.269 477 T C 1.104 175.790 174.700 -0.024 0.000 1.146 477 T CA 0.737 62.825 62.100 -0.021 0.000 1.091 477 T CB -0.284 68.575 68.868 -0.015 0.000 0.892 477 T HN 0.699 nan 8.240 nan 0.000 0.533 478 G N 0.476 109.262 108.800 -0.023 0.000 2.660 478 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.247 478 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.247 478 G C -0.481 174.403 174.900 -0.026 0.000 1.328 478 G CA -0.717 44.365 45.100 -0.029 0.000 0.884 478 G HN 0.984 nan 8.290 nan 0.000 0.531 479 V N 1.972 121.867 119.914 -0.033 0.000 2.915 479 V HA -0.090 4.030 4.120 -0.000 0.000 0.289 479 V C 1.413 177.498 176.094 -0.014 0.000 1.067 479 V CA 0.897 63.181 62.300 -0.026 0.000 1.238 479 V CB -1.272 30.529 31.823 -0.037 0.000 0.809 479 V HN 1.402 nan 8.190 nan 0.000 0.449 480 N N 3.366 122.064 118.700 -0.003 0.000 1.982 480 N HA -0.138 4.602 4.740 -0.000 0.000 0.354 480 N C -0.288 175.235 175.510 0.023 0.000 1.170 480 N CA 0.772 53.828 53.050 0.010 0.000 0.800 480 N CB -0.323 38.170 38.487 0.010 0.000 1.027 480 N HN 0.775 nan 8.380 nan 0.000 0.549 481 V N -0.880 119.054 119.914 0.034 0.000 2.975 481 V HA 0.738 4.858 4.120 -0.000 0.000 0.318 481 V C 0.252 176.381 176.094 0.059 0.000 1.077 481 V CA -1.033 61.304 62.300 0.062 0.000 1.000 481 V CB 2.049 33.925 31.823 0.088 0.000 1.066 481 V HN 0.771 nan 8.190 nan 0.000 0.452 482 N N 0.720 119.464 118.700 0.073 0.000 2.935 482 N HA 0.431 5.171 4.740 -0.000 0.000 0.248 482 N C -1.263 174.296 175.510 0.082 0.000 1.276 482 N CA -0.561 52.530 53.050 0.068 0.000 0.906 482 N CB 1.990 40.508 38.487 0.053 0.000 1.564 482 N HN 0.659 nan 8.380 nan 0.000 0.500 483 M N 0.947 120.598 119.600 0.084 0.000 2.197 483 M HA 0.353 4.833 4.480 -0.000 0.000 0.305 483 M C 0.576 176.915 176.300 0.065 0.000 1.162 483 M CA -0.025 55.331 55.300 0.092 0.000 1.099 483 M CB 0.008 32.662 32.600 0.089 0.000 1.430 483 M HN 0.515 nan 8.290 nan 0.000 0.481 484 R N 0.750 121.289 120.500 0.066 0.000 2.653 484 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 484 R C -1.567 174.759 176.300 0.044 0.000 1.603 484 R CA -0.206 55.915 56.100 0.034 0.000 1.671 484 R CB 0.377 30.692 30.300 0.025 0.000 1.300 484 R HN 0.510 nan 8.270 nan 0.000 0.668 485 V N 1.044 120.988 119.914 0.050 0.000 2.901 485 V HA 0.266 4.386 4.120 -0.000 0.000 0.307 485 V C 0.984 177.131 176.094 0.087 0.000 1.084 485 V CA 0.589 62.934 62.300 0.075 0.000 1.184 485 V CB 1.275 33.133 31.823 0.058 0.000 0.941 485 V HN 0.750 nan 8.190 nan 0.000 0.493 486 G N 4.836 113.721 108.800 0.142 0.000 2.770 486 G HA2 0.577 4.537 3.960 -0.000 0.000 0.298 486 G HA3 0.577 4.537 3.960 -0.000 0.000 0.298 486 G C -0.758 174.258 174.900 0.194 0.000 1.534 486 G CA -0.519 44.680 45.100 0.165 0.000 1.046 486 G HN 0.535 nan 8.290 nan 0.000 0.548 487 I N 0.608 121.290 120.570 0.188 0.000 3.110 487 I HA 0.684 4.854 4.170 -0.000 0.000 0.314 487 I C 0.345 176.594 176.117 0.220 0.000 1.020 487 I CA -0.920 60.489 61.300 0.181 0.000 1.169 487 I CB 1.906 39.977 38.000 0.117 0.000 1.437 487 I HN 0.567 nan 8.210 nan 0.000 0.595 488 H N 0.318 119.436 119.070 0.080 0.000 2.951 488 H HA 0.415 4.971 4.556 -0.000 0.000 0.292 488 H C -1.809 173.585 175.328 0.110 0.000 1.412 488 H CA -0.676 55.410 56.048 0.064 0.000 1.206 488 H CB 1.349 31.128 29.762 0.028 0.000 1.862 488 H HN 0.520 nan 8.280 nan 0.000 0.502 489 S N 0.677 115.933 115.700 -0.739 0.000 2.570 489 S HA 0.888 5.358 4.470 -0.000 0.000 0.286 489 S C -0.246 174.026 174.600 -0.546 0.000 1.099 489 S CA 0.001 57.995 58.200 -0.344 0.000 0.913 489 S CB 1.870 65.183 63.200 0.187 0.000 1.085 489 S HN 1.114 nan 8.310 nan 0.000 0.480 490 G N 1.420 110.135 108.800 -0.142 0.000 2.360 490 G HA2 0.465 4.425 3.960 -0.000 0.000 0.276 490 G HA3 0.465 4.425 3.960 -0.000 0.000 0.276 490 G C -1.978 172.913 174.900 -0.014 0.000 1.256 490 G CA -0.912 44.163 45.100 -0.040 0.000 0.890 490 G HN 0.776 nan 8.290 nan 0.000 0.486 491 R N -0.805 119.700 120.500 0.008 0.000 2.720 491 R HA 0.867 5.207 4.340 -0.000 0.000 0.272 491 R C 0.206 176.506 176.300 -0.001 0.000 0.991 491 R CA -0.190 55.901 56.100 -0.016 0.000 1.010 491 R CB 1.463 31.755 30.300 -0.015 0.000 1.141 491 R HN 1.569 nan 8.270 nan 0.000 0.494 492 V N -2.782 117.121 119.914 -0.018 0.000 3.119 492 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 492 V C -0.936 175.149 176.094 -0.015 0.000 1.259 492 V CA -0.791 61.524 62.300 0.025 0.000 1.067 492 V CB 2.238 34.081 31.823 0.032 0.000 1.123 492 V HN 0.877 nan 8.190 nan 0.000 0.463 493 H N 0.756 119.889 119.070 0.106 0.000 3.275 493 H HA 0.549 5.105 4.556 -0.000 0.000 0.326 493 H C -0.826 174.604 175.328 0.170 0.000 1.096 493 H CA -0.031 56.102 56.048 0.142 0.000 1.579 493 H CB 1.174 31.038 29.762 0.170 0.000 1.834 493 H HN 1.261 nan 8.280 nan 0.000 0.510 494 C N 1.296 120.733 119.300 0.229 0.000 2.486 494 C HA 1.058 5.518 4.460 -0.000 0.000 0.348 494 C C 0.958 176.077 174.990 0.215 0.000 1.203 494 C CA 0.200 59.244 59.018 0.042 0.000 1.911 494 C CB 1.175 28.851 27.740 -0.107 0.000 2.340 494 C HN 0.935 nan 8.230 nan 0.000 0.511 495 G N 0.144 109.028 108.800 0.140 0.000 2.534 495 G HA2 0.563 4.523 3.960 -0.000 0.000 0.142 495 G HA3 0.563 4.523 3.960 -0.000 0.000 0.142 495 G C -1.054 174.019 174.900 0.288 0.000 1.178 495 G CA 0.476 45.778 45.100 0.336 0.000 1.037 495 G HN 2.266 nan 8.290 nan 0.000 0.474 496 V N -1.619 118.397 119.914 0.169 0.000 2.817 496 V HA 0.796 4.916 4.120 -0.000 0.000 0.303 496 V C -0.519 175.490 176.094 -0.142 0.000 1.151 496 V CA -0.893 61.407 62.300 0.001 0.000 0.929 496 V CB 1.289 32.834 31.823 -0.463 0.000 1.030 496 V HN 0.855 nan 8.190 nan 0.000 0.427 497 L N 4.300 125.533 121.223 0.016 0.000 2.343 497 L HA 0.956 5.295 4.340 -0.000 0.000 0.275 497 L C 1.075 177.959 176.870 0.024 0.000 1.056 497 L CA 0.600 55.391 54.840 -0.082 0.000 0.804 497 L CB 1.499 43.452 42.059 -0.177 0.000 1.203 497 L HN 1.429 nan 8.230 nan 0.000 0.440 498 G N 1.720 110.573 108.800 0.089 0.000 2.627 498 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 498 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 498 G C -0.327 174.833 174.900 0.433 0.000 1.331 498 G CA -0.089 45.144 45.100 0.223 0.000 0.891 498 G HN 0.719 nan 8.290 nan 0.000 0.539 499 L N -3.321 118.176 121.223 0.457 0.000 3.128 499 L HA 0.653 4.993 4.340 -0.000 0.000 0.277 499 L C 0.860 177.836 176.870 0.177 0.000 1.171 499 L CA -0.057 55.077 54.840 0.490 0.000 1.008 499 L CB 0.199 42.385 42.059 0.212 0.000 1.442 499 L HN 0.492 nan 8.230 nan 0.000 0.584 500 R N 1.318 121.938 120.500 0.200 0.000 2.670 500 R HA 0.451 4.791 4.340 -0.000 0.000 0.289 500 R C -0.312 176.071 176.300 0.138 0.000 0.965 500 R CA -0.636 55.496 56.100 0.053 0.000 0.899 500 R CB 1.595 31.919 30.300 0.041 0.000 1.173 500 R HN 0.008 nan 8.270 nan 0.000 0.456 501 K N 1.319 121.743 120.400 0.039 0.000 3.069 501 K HA -0.151 4.168 4.320 -0.000 0.000 0.267 501 K C -0.572 176.168 176.600 0.235 0.000 1.082 501 K CA 0.581 56.924 56.287 0.093 0.000 0.782 501 K CB -0.659 31.893 32.500 0.088 0.000 1.230 501 K HN 0.519 nan 8.250 nan 0.000 0.488 502 W N 1.412 122.733 121.300 0.034 0.000 2.672 502 W HA -0.102 4.557 4.660 -0.000 0.000 0.329 502 W C 1.090 177.648 176.519 0.065 0.000 1.085 502 W CA 0.566 57.948 57.345 0.060 0.000 1.303 502 W CB 0.006 29.487 29.460 0.035 0.000 1.150 502 W HN 0.095 nan 8.180 nan 0.000 0.561 503 Q N 2.952 122.932 119.800 0.300 0.000 2.263 503 Q HA 0.131 4.471 4.340 -0.000 0.000 0.262 503 Q C -1.022 175.079 176.000 0.167 0.000 0.984 503 Q CA -1.180 54.734 55.803 0.186 0.000 0.813 503 Q CB 2.240 31.049 28.738 0.117 0.000 1.299 503 Q HN 0.239 nan 8.270 nan 0.000 0.428 504 F N 2.913 122.844 119.950 -0.032 0.000 2.578 504 F HA 0.118 4.645 4.527 -0.000 0.000 0.376 504 F C 0.056 175.725 175.800 -0.218 0.000 1.085 504 F CA 0.839 58.778 58.000 -0.102 0.000 1.260 504 F CB 0.353 39.291 39.000 -0.105 0.000 1.095 504 F HN 0.460 nan 8.300 nan 0.000 0.573 505 D N 3.024 122.888 120.400 -0.895 0.000 2.610 505 D HA 0.550 5.190 4.640 -0.000 0.000 0.271 505 D C -1.551 173.892 176.300 -1.428 0.000 1.174 505 D CA -0.156 53.183 54.000 -1.101 0.000 0.949 505 D CB 2.557 42.705 40.800 -1.087 0.000 1.430 505 D HN 0.350 nan 8.370 nan 0.000 0.467 506 V N -1.655 117.552 119.914 -1.177 0.000 2.656 506 V HA 0.782 4.901 4.120 -0.000 0.000 0.307 506 V C -1.211 174.444 176.094 -0.732 0.000 1.051 506 V CA -0.692 61.158 62.300 -0.749 0.000 0.893 506 V CB 2.443 34.080 31.823 -0.310 0.000 0.999 506 V HN 0.431 nan 8.190 nan 0.000 0.426 507 W N 2.960 124.271 121.300 0.018 0.000 2.900 507 W HA 0.783 5.443 4.660 0.000 0.000 0.336 507 W C -0.152 176.414 176.519 0.077 0.000 1.064 507 W CA -0.021 57.342 57.345 0.029 0.000 1.237 507 W CB 2.063 31.522 29.460 -0.002 0.000 1.391 507 W HN 1.159 nan 8.180 nan 0.000 0.468 508 S N 1.050 116.902 115.700 0.253 0.000 2.714 508 S HA 0.066 4.536 4.470 -0.000 0.000 0.284 508 S C 0.035 174.704 174.600 0.116 0.000 1.019 508 S CA -0.699 57.612 58.200 0.186 0.000 0.856 508 S CB 0.799 64.098 63.200 0.165 0.000 1.075 508 S HN 0.333 nan 8.310 nan 0.000 0.455 509 N N 1.741 120.497 118.700 0.094 0.000 2.104 509 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 509 N C 1.084 176.633 175.510 0.066 0.000 1.024 509 N CA 1.971 55.057 53.050 0.061 0.000 0.853 509 N CB -0.707 37.807 38.487 0.046 0.000 1.008 509 N HN 0.735 nan 8.380 nan 0.000 0.424 510 D N 0.503 120.969 120.400 0.109 0.000 2.158 510 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 510 D C 1.858 178.258 176.300 0.166 0.000 0.995 510 D CA 0.913 55.032 54.000 0.199 0.000 0.846 510 D CB -0.020 40.901 40.800 0.200 0.000 0.941 510 D HN 0.111 nan 8.370 nan 0.000 0.456 511 V N 1.320 121.283 119.914 0.082 0.000 2.515 511 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 511 V C 2.520 178.525 176.094 -0.149 0.000 1.058 511 V CA 1.536 63.838 62.300 0.004 0.000 1.064 511 V CB -0.638 31.197 31.823 0.020 0.000 0.675 511 V HN 0.192 nan 8.190 nan 0.000 0.461 512 T N 0.746 115.238 114.554 -0.104 0.000 2.777 512 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 512 T C 1.908 176.460 174.700 -0.246 0.000 1.040 512 T CA 1.578 63.564 62.100 -0.190 0.000 1.141 512 T CB -0.286 68.500 68.868 -0.137 0.000 0.868 512 T HN 0.315 nan 8.240 nan 0.000 0.444 513 L N 1.983 123.124 121.223 -0.137 0.000 2.017 513 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 513 L C 2.601 179.347 176.870 -0.206 0.000 1.073 513 L CA 1.997 56.788 54.840 -0.081 0.000 0.745 513 L CB -1.254 40.710 42.059 -0.159 0.000 0.894 513 L HN 0.225 nan 8.230 nan 0.000 0.432 514 A N -0.628 122.047 122.820 -0.242 0.000 2.076 514 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 514 A C 2.241 179.437 177.584 -0.646 0.000 1.160 514 A CA 1.859 53.742 52.037 -0.257 0.000 0.653 514 A CB -1.157 17.795 19.000 -0.080 0.000 0.801 514 A HN 0.779 nan 8.150 nan 0.000 0.455 515 N N -1.421 116.707 118.700 -0.954 0.000 2.135 515 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 515 N C 1.615 176.760 175.510 -0.608 0.000 1.027 515 N CA 0.976 53.356 53.050 -1.116 0.000 0.849 515 N CB -0.271 37.621 38.487 -0.992 0.000 1.002 515 N HN 0.643 nan 8.380 nan 0.000 0.425 516 H N -0.182 118.680 119.070 -0.347 0.000 2.495 516 H HA 0.013 4.569 4.556 -0.000 0.000 0.287 516 H C 1.824 177.122 175.328 -0.050 0.000 1.033 516 H CA 0.709 56.657 56.048 -0.167 0.000 1.307 516 H CB 0.202 29.882 29.762 -0.137 0.000 1.401 516 H HN 0.363 nan 8.280 nan 0.000 0.555 517 M N 0.515 120.129 119.600 0.022 0.000 2.229 517 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 517 M C 2.262 178.611 176.300 0.083 0.000 1.063 517 M CA 0.972 56.365 55.300 0.155 0.000 1.114 517 M CB -0.541 32.119 32.600 0.099 0.000 1.387 517 M HN 0.314 nan 8.290 nan 0.000 0.420 518 E N 0.680 120.866 120.200 -0.024 0.000 2.072 518 E HA -0.081 4.268 4.350 -0.000 0.000 0.190 518 E C 1.215 177.789 176.600 -0.043 0.000 0.982 518 E CA 1.285 57.687 56.400 0.003 0.000 0.803 518 E CB 0.038 29.783 29.700 0.075 0.000 0.755 518 E HN 0.334 nan 8.360 nan 0.000 0.453 519 A N 0.280 123.061 122.820 -0.065 0.000 2.281 519 A HA 0.226 4.546 4.320 -0.000 0.000 0.231 519 A C 1.260 178.833 177.584 -0.020 0.000 1.317 519 A CA 0.737 52.749 52.037 -0.042 0.000 0.959 519 A CB -0.575 18.388 19.000 -0.063 0.000 0.900 519 A HN 0.315 nan 8.150 nan 0.000 0.497 520 G N -1.426 107.317 108.800 -0.095 0.000 4.596 520 G HA2 0.424 4.384 3.960 -0.000 0.000 0.276 520 G HA3 0.424 4.384 3.960 -0.000 0.000 0.276 520 G C 0.481 175.033 174.900 -0.578 0.000 1.013 520 G CA 0.466 45.472 45.100 -0.156 0.000 0.778 520 G HN 0.687 nan 8.290 nan 0.000 0.389 521 G N 0.625 109.129 108.800 -0.493 0.000 2.476 521 G HA2 0.525 4.485 3.960 -0.000 0.000 0.286 521 G HA3 0.525 4.485 3.960 -0.000 0.000 0.286 521 G C -0.208 174.577 174.900 -0.192 0.000 1.177 521 G CA -0.693 44.122 45.100 -0.476 0.000 0.870 521 G HN 0.441 nan 8.290 nan 0.000 0.528 522 K N 0.165 120.505 120.400 -0.099 0.000 2.394 522 K HA 0.593 4.913 4.320 -0.000 0.000 0.260 522 K C 0.364 176.969 176.600 0.007 0.000 0.967 522 K CA -0.105 56.170 56.287 -0.021 0.000 0.855 522 K CB 1.735 34.244 32.500 0.016 0.000 1.101 522 K HN 1.248 nan 8.250 nan 0.000 0.433 523 A N 2.971 125.798 122.820 0.012 0.000 2.799 523 A HA -0.142 4.178 4.320 -0.000 0.000 0.274 523 A C 1.153 178.754 177.584 0.029 0.000 1.393 523 A CA 1.134 53.185 52.037 0.024 0.000 0.909 523 A CB -2.376 16.641 19.000 0.028 0.000 1.012 523 A HN 2.207 nan 8.150 nan 0.000 0.653 524 G N -2.339 106.474 108.800 0.022 0.000 2.401 524 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.283 524 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.283 524 G C -0.226 174.697 174.900 0.039 0.000 1.117 524 G CA 0.412 45.530 45.100 0.030 0.000 1.051 524 G HN 0.940 nan 8.290 nan 0.000 0.510 525 R N -0.715 119.811 120.500 0.043 0.000 2.604 525 R HA 0.574 4.914 4.340 -0.000 0.000 0.287 525 R C 0.421 176.771 176.300 0.083 0.000 0.970 525 R CA -1.221 54.919 56.100 0.068 0.000 0.946 525 R CB 0.995 31.345 30.300 0.084 0.000 1.127 525 R HN 0.215 nan 8.270 nan 0.000 0.473 526 I N 3.185 123.811 120.570 0.093 0.000 2.517 526 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 526 I C 0.694 176.926 176.117 0.191 0.000 1.106 526 I CA 0.132 61.496 61.300 0.106 0.000 1.402 526 I CB -0.172 37.863 38.000 0.059 0.000 1.399 526 I HN 0.208 nan 8.210 nan 0.000 0.535 527 H N 7.131 126.232 119.070 0.052 0.000 2.582 527 H HA 0.569 5.124 4.556 -0.000 0.000 0.345 527 H C -0.266 175.096 175.328 0.057 0.000 1.104 527 H CA -0.292 55.786 56.048 0.050 0.000 1.390 527 H CB 0.748 30.531 29.762 0.035 0.000 1.461 527 H HN 0.367 nan 8.280 nan 0.000 0.551 528 I N 1.009 121.597 120.570 0.029 0.000 2.599 528 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 528 I C -0.408 175.674 176.117 -0.058 0.000 1.168 528 I CA -0.669 60.660 61.300 0.049 0.000 1.060 528 I CB 0.556 38.618 38.000 0.103 0.000 1.249 528 I HN 0.368 nan 8.210 nan 0.000 0.442 529 T N 5.359 119.899 114.554 -0.023 0.000 2.906 529 T HA 0.056 4.406 4.350 -0.000 0.000 0.320 529 T C 1.505 176.154 174.700 -0.086 0.000 1.088 529 T CA 0.178 62.218 62.100 -0.101 0.000 1.120 529 T CB 0.776 69.757 68.868 0.187 0.000 1.000 529 T HN 0.772 nan 8.240 nan 0.000 0.550 530 K N 1.651 121.913 120.400 -0.231 0.000 2.218 530 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 530 K C 2.012 178.658 176.600 0.076 0.000 1.046 530 K CA 1.609 57.904 56.287 0.014 0.000 0.933 530 K CB -0.882 31.609 32.500 -0.015 0.000 0.728 530 K HN 0.527 nan 8.250 nan 0.000 0.454 531 A N 0.624 123.472 122.820 0.047 0.000 2.066 531 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 531 A C 2.017 179.579 177.584 -0.036 0.000 1.157 531 A CA 1.574 53.595 52.037 -0.027 0.000 0.670 531 A CB -0.880 18.133 19.000 0.021 0.000 0.804 531 A HN 0.407 nan 8.150 nan 0.000 0.453 532 T N -0.324 114.271 114.554 0.068 0.000 3.023 532 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 532 T C 1.588 176.328 174.700 0.066 0.000 1.093 532 T CA 1.103 63.258 62.100 0.091 0.000 1.129 532 T CB -0.107 68.819 68.868 0.096 0.000 0.899 532 T HN 0.269 nan 8.240 nan 0.000 0.491 533 L N 1.782 123.063 121.223 0.096 0.000 2.341 533 L HA 0.146 4.485 4.340 -0.000 0.000 0.214 533 L C 2.350 179.222 176.870 0.003 0.000 1.115 533 L CA 0.967 55.853 54.840 0.076 0.000 0.820 533 L CB -0.380 41.779 42.059 0.167 0.000 0.944 533 L HN 0.225 nan 8.230 nan 0.000 0.452 534 S N -2.320 113.343 115.700 -0.062 0.000 2.561 534 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 534 S C 1.348 175.846 174.600 -0.170 0.000 0.977 534 S CA 0.423 58.531 58.200 -0.154 0.000 0.926 534 S CB -0.458 62.585 63.200 -0.261 0.000 0.769 534 S HN 0.432 nan 8.310 nan 0.000 0.533 535 Y N -0.120 120.163 120.300 -0.029 0.000 2.430 535 Y HA 0.517 5.067 4.550 -0.000 0.000 0.248 535 Y C 1.393 177.218 175.900 -0.125 0.000 1.108 535 Y CA -1.016 57.035 58.100 -0.083 0.000 1.264 535 Y CB -0.039 38.311 38.460 -0.183 0.000 1.172 535 Y HN 0.238 nan 8.280 nan 0.000 0.520 536 L N 0.589 121.813 121.223 0.001 0.000 2.552 536 L HA 0.004 4.344 4.340 -0.000 0.000 0.227 536 L C 0.420 177.282 176.870 -0.012 0.000 1.146 536 L CA 0.780 55.533 54.840 -0.145 0.000 0.858 536 L CB -0.591 41.405 42.059 -0.105 0.000 0.969 536 L HN 0.208 nan 8.230 nan 0.000 0.451 537 N N 0.391 119.123 118.700 0.052 0.000 2.721 537 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 537 N C 1.027 176.569 175.510 0.053 0.000 1.072 537 N CA 0.944 54.038 53.050 0.074 0.000 0.710 537 N CB -1.635 36.929 38.487 0.128 0.000 0.993 537 N HN 0.477 nan 8.380 nan 0.000 0.547 538 G N -0.160 108.654 108.800 0.024 0.000 2.390 538 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.299 538 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.299 538 G C 0.733 175.651 174.900 0.030 0.000 1.002 538 G CA 0.759 45.866 45.100 0.011 0.000 0.979 538 G HN 0.535 nan 8.290 nan 0.000 0.513 539 D N -1.245 119.198 120.400 0.072 0.000 2.149 539 D HA 0.047 4.687 4.640 -0.000 0.000 0.206 539 D C 1.038 177.325 176.300 -0.022 0.000 0.967 539 D CA 0.833 54.868 54.000 0.057 0.000 0.848 539 D CB 0.144 41.047 40.800 0.171 0.000 0.998 539 D HN 0.481 nan 8.370 nan 0.000 0.474 540 Y N 0.857 121.132 120.300 -0.042 0.000 2.340 540 Y HA 0.263 4.813 4.550 -0.000 0.000 0.327 540 Y C 0.657 176.535 175.900 -0.036 0.000 1.321 540 Y CA -0.687 57.396 58.100 -0.029 0.000 1.433 540 Y CB 0.518 38.958 38.460 -0.034 0.000 1.373 540 Y HN -0.275 nan 8.280 nan 0.000 0.538 541 E N 1.371 121.650 120.200 0.131 0.000 2.081 541 E HA 0.484 4.834 4.350 -0.000 0.000 0.276 541 E C -1.461 175.173 176.600 0.056 0.000 0.950 541 E CA -0.612 55.819 56.400 0.052 0.000 0.776 541 E CB 0.377 30.094 29.700 0.028 0.000 1.094 541 E HN 0.459 nan 8.360 nan 0.000 0.402 542 V N 1.647 121.560 119.914 -0.001 0.000 2.881 542 V HA 0.787 4.907 4.120 -0.000 0.000 0.316 542 V C -0.506 175.566 176.094 -0.037 0.000 1.070 542 V CA -0.776 61.523 62.300 -0.002 0.000 0.976 542 V CB 1.598 33.398 31.823 -0.039 0.000 1.038 542 V HN 0.767 nan 8.190 nan 0.000 0.446 543 E N 2.144 122.365 120.200 0.036 0.000 2.343 543 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 543 E C -3.161 173.522 176.600 0.139 0.000 0.895 543 E CA -2.616 53.809 56.400 0.042 0.000 0.767 543 E CB 2.179 31.910 29.700 0.052 0.000 1.248 543 E HN 0.459 nan 8.360 nan 0.000 0.440 544 P HA 0.049 nan 4.420 nan 0.000 0.260 544 P C 0.425 177.822 177.300 0.161 0.000 1.207 544 P CA 0.372 63.606 63.100 0.223 0.000 0.780 544 P CB 0.674 32.460 31.700 0.143 0.000 0.789 545 G N 1.897 110.787 108.800 0.150 0.000 2.813 545 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 545 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 545 G C 0.576 175.531 174.900 0.092 0.000 1.150 545 G CA 0.031 45.205 45.100 0.123 0.000 0.785 545 G HN 0.586 nan 8.290 nan 0.000 0.535 546 C N 0.159 119.490 119.300 0.053 0.000 4.184 546 C HA -0.144 4.316 4.460 -0.000 0.000 0.295 546 C C 1.913 176.918 174.990 0.024 0.000 1.477 546 C CA -0.638 58.400 59.018 0.033 0.000 2.037 546 C CB -2.130 25.638 27.740 0.047 0.000 1.282 546 C HN 0.766 nan 8.230 nan 0.000 0.783 547 G N -0.755 108.045 108.800 -0.000 0.000 2.670 547 G HA2 0.411 4.371 3.960 -0.000 0.000 0.233 547 G HA3 0.411 4.371 3.960 -0.000 0.000 0.233 547 G C 1.158 176.062 174.900 0.006 0.000 1.251 547 G CA 0.900 46.024 45.100 0.040 0.000 0.849 547 G HN 2.002 nan 8.290 nan 0.000 0.588 548 G N 0.391 109.211 108.800 0.033 0.000 2.349 548 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.213 548 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.213 548 G C 1.198 176.106 174.900 0.014 0.000 1.044 548 G CA 1.113 46.215 45.100 0.003 0.000 0.633 548 G HN 1.001 nan 8.290 nan 0.000 0.506 549 E N 0.584 120.797 120.200 0.022 0.000 2.170 549 E HA 0.162 4.511 4.350 -0.000 0.000 0.191 549 E C 2.259 178.880 176.600 0.035 0.000 0.981 549 E CA 0.761 57.174 56.400 0.022 0.000 0.830 549 E CB -0.037 29.677 29.700 0.023 0.000 0.775 549 E HN 0.509 nan 8.360 nan 0.000 0.470 550 R N 0.912 121.444 120.500 0.052 0.000 2.075 550 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 550 R C 0.543 176.879 176.300 0.060 0.000 1.114 550 R CA 1.037 57.171 56.100 0.056 0.000 0.972 550 R CB 0.216 30.560 30.300 0.072 0.000 0.869 550 R HN 0.118 nan 8.270 nan 0.000 0.437 551 N N -0.852 117.894 118.700 0.077 0.000 2.296 551 N HA 0.114 4.854 4.740 -0.000 0.000 0.294 551 N C 0.002 175.559 175.510 0.079 0.000 1.033 551 N CA 0.336 53.443 53.050 0.095 0.000 0.839 551 N CB 2.128 40.702 38.487 0.146 0.000 1.395 551 N HN 0.112 nan 8.380 nan 0.000 0.479 552 A N 3.712 126.575 122.820 0.071 0.000 1.873 552 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 552 A C 1.718 179.319 177.584 0.028 0.000 1.193 552 A CA 1.501 53.561 52.037 0.039 0.000 0.629 552 A CB -1.281 17.743 19.000 0.040 0.000 0.826 552 A HN 0.845 nan 8.150 nan 0.000 0.447 553 Y N 0.478 120.715 120.300 -0.105 0.000 2.298 553 Y HA -0.197 4.353 4.550 -0.000 0.000 0.287 553 Y C 1.921 177.776 175.900 -0.076 0.000 1.164 553 Y CA 1.841 59.835 58.100 -0.177 0.000 1.229 553 Y CB -0.174 37.923 38.460 -0.605 0.000 0.977 553 Y HN 0.256 nan 8.280 nan 0.000 0.538 554 L N -0.503 120.721 121.223 0.002 0.000 2.072 554 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 554 L C 2.439 179.236 176.870 -0.121 0.000 1.079 554 L CA 1.356 56.157 54.840 -0.064 0.000 0.752 554 L CB -0.494 41.577 42.059 0.019 0.000 0.906 554 L HN 0.028 nan 8.230 nan 0.000 0.436 555 K N 0.717 121.066 120.400 -0.085 0.000 2.025 555 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 555 K C 1.899 178.405 176.600 -0.157 0.000 1.049 555 K CA 1.306 57.536 56.287 -0.095 0.000 0.933 555 K CB -0.134 32.331 32.500 -0.058 0.000 0.714 555 K HN 0.206 nan 8.250 nan 0.000 0.438 556 E N -0.784 119.297 120.200 -0.198 0.000 2.136 556 E HA -0.240 4.109 4.350 -0.000 0.000 0.202 556 E C 1.147 177.435 176.600 -0.520 0.000 1.019 556 E CA 1.811 58.015 56.400 -0.326 0.000 0.819 556 E CB -0.223 29.277 29.700 -0.333 0.000 0.739 556 E HN 0.508 nan 8.360 nan 0.000 0.458 557 H N -1.325 117.532 119.070 -0.354 0.000 2.520 557 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 557 H C 0.390 175.591 175.328 -0.213 0.000 1.037 557 H CA 0.361 56.230 56.048 -0.299 0.000 1.168 557 H CB 0.947 30.462 29.762 -0.411 0.000 1.497 557 H HN -0.066 nan 8.280 nan 0.000 0.547 558 S N 0.361 115.979 115.700 -0.137 0.000 3.473 558 S HA -0.200 4.270 4.470 -0.000 0.000 0.339 558 S C 0.172 174.712 174.600 -0.100 0.000 1.148 558 S CA -0.010 58.127 58.200 -0.106 0.000 0.969 558 S CB -1.859 61.287 63.200 -0.090 0.000 0.936 558 S HN 0.412 nan 8.310 nan 0.000 0.530 559 I N 1.987 122.484 120.570 -0.122 0.000 2.587 559 I HA 0.063 4.232 4.170 -0.000 0.000 0.284 559 I C 0.887 176.885 176.117 -0.199 0.000 1.134 559 I CA 0.426 61.636 61.300 -0.151 0.000 1.410 559 I CB 0.317 38.212 38.000 -0.175 0.000 1.392 559 I HN 0.286 nan 8.210 nan 0.000 0.545 560 E N 5.578 125.640 120.200 -0.230 0.000 2.159 560 E HA 0.097 4.446 4.350 -0.000 0.000 0.272 560 E C -0.443 175.718 176.600 -0.732 0.000 1.138 560 E CA -0.056 56.145 56.400 -0.330 0.000 0.915 560 E CB 0.258 29.843 29.700 -0.193 0.000 1.028 560 E HN 0.535 nan 8.360 nan 0.000 0.423 561 T N 3.364 117.557 114.554 -0.601 0.000 2.875 561 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 561 T C -0.134 174.195 174.700 -0.618 0.000 0.995 561 T CA -0.403 61.256 62.100 -0.734 0.000 1.060 561 T CB 0.544 69.073 68.868 -0.565 0.000 0.967 561 T HN 0.220 nan 8.240 nan 0.000 0.476 562 F N 0.389 120.216 119.950 -0.205 0.000 2.782 562 F HA 0.775 5.302 4.527 -0.000 0.000 0.366 562 F C -0.490 175.278 175.800 -0.053 0.000 1.171 562 F CA -1.582 56.362 58.000 -0.094 0.000 1.064 562 F CB 1.422 40.391 39.000 -0.051 0.000 1.449 562 F HN 0.144 nan 8.300 nan 0.000 0.520 563 L N 2.335 123.708 121.223 0.250 0.000 2.562 563 L HA 0.331 4.671 4.340 -0.000 0.000 0.266 563 L C -0.922 176.031 176.870 0.139 0.000 0.949 563 L CA -0.732 54.222 54.840 0.190 0.000 0.879 563 L CB 1.784 43.954 42.059 0.185 0.000 1.278 563 L HN 0.353 nan 8.230 nan 0.000 0.404 564 I N 2.787 123.430 120.570 0.121 0.000 2.993 564 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 564 I C 0.374 176.552 176.117 0.102 0.000 1.215 564 I CA 0.333 61.696 61.300 0.105 0.000 1.393 564 I CB 0.547 38.593 38.000 0.078 0.000 1.371 564 I HN 0.525 nan 8.210 nan 0.000 0.602 565 L N 0.000 121.285 121.223 0.104 0.000 2.949 565 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 565 L CA 0.000 54.889 54.840 0.081 0.000 0.813 565 L CB 0.000 42.095 42.059 0.059 0.000 0.961 565 L HN 0.000 nan 8.230 nan 0.000 0.502