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 1i5a_1_A DATA FIRST_RESID 352 DATA SEQUENCE GSHMVPISFV FNRFPRMVRD LAKKMNKEVN FIMRGEDTEL DRTFVEEIGE DATA SEQUENCE PLLHLLRNAI DHGIEPKEER IAKGKPPIGT LILSARHEGN NVVIEVEDDG DATA SEQUENCE RGIDKEKIIR KAIEKGLIDE SKAATLSDQE ILNFLFVPGF STKEXXXXXX DATA SEQUENCE XXGVGMDVVK NVVESLNGSI SIESEKDKGT KVTIRLPLT 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 352 G HA2 0.000 nan 3.960 nan 0.000 0.244 352 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 352 G C 0.000 174.841 174.900 -0.098 0.000 0.946 352 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 353 S N 0.126 115.745 115.700 -0.135 0.000 2.349 353 S HA -0.051 4.420 4.470 0.000 0.000 0.216 353 S C 1.003 175.355 174.600 -0.414 0.000 1.033 353 S CA 1.254 59.276 58.200 -0.297 0.000 1.021 353 S CB -0.234 62.768 63.200 -0.329 0.000 0.968 353 S HN 0.677 nan 8.310 nan 0.000 0.426 354 H N 0.502 119.514 119.070 -0.097 0.000 2.432 354 H HA 0.366 4.922 4.556 0.000 0.000 0.226 354 H C -0.426 174.832 175.328 -0.116 0.000 1.634 354 H CA -0.368 55.617 56.048 -0.104 0.000 1.253 354 H CB -0.130 29.564 29.762 -0.115 0.000 1.584 354 H HN 0.202 nan 8.280 nan 0.000 0.545 355 M N 2.056 121.639 119.600 -0.028 0.000 2.238 355 M HA 0.257 4.737 4.480 0.000 0.000 0.347 355 M C 0.143 176.430 176.300 -0.022 0.000 1.173 355 M CA -0.371 54.913 55.300 -0.027 0.000 1.147 355 M CB 1.006 33.597 32.600 -0.016 0.000 1.547 355 M HN 0.328 nan 8.290 nan 0.000 0.455 356 V N 1.101 121.007 119.914 -0.014 0.000 3.048 356 V HA 0.629 4.749 4.120 0.000 0.000 0.303 356 V C -2.815 173.340 176.094 0.103 0.000 1.214 356 V CA -1.968 60.337 62.300 0.008 0.000 0.984 356 V CB 1.895 33.611 31.823 -0.179 0.000 1.054 356 V HN 0.684 nan 8.190 nan 0.000 0.430 357 P HA 0.198 nan 4.420 nan 0.000 0.266 357 P C 0.895 178.271 177.300 0.125 0.000 1.195 357 P CA 0.177 63.358 63.100 0.134 0.000 0.768 357 P CB 1.332 33.099 31.700 0.111 0.000 0.838 358 I N 2.576 123.105 120.570 -0.069 0.000 3.083 358 I HA -0.233 3.937 4.170 0.000 0.000 0.273 358 I C 1.960 177.941 176.117 -0.227 0.000 1.297 358 I CA 1.125 62.304 61.300 -0.201 0.000 1.452 358 I CB -0.031 37.657 38.000 -0.520 0.000 1.078 358 I HN 0.356 nan 8.210 nan 0.000 0.484 359 S N 0.183 115.794 115.700 -0.148 0.000 2.442 359 S HA -0.190 4.280 4.470 0.000 0.000 0.236 359 S C 1.727 176.275 174.600 -0.086 0.000 1.007 359 S CA 0.821 58.958 58.200 -0.106 0.000 0.965 359 S CB -0.918 62.190 63.200 -0.152 0.000 0.773 359 S HN 0.482 nan 8.310 nan 0.000 0.504 360 F N 0.882 120.814 119.950 -0.031 0.000 2.408 360 F HA 0.051 4.579 4.527 0.000 0.000 0.300 360 F C 2.329 178.120 175.800 -0.016 0.000 1.090 360 F CA 1.043 59.033 58.000 -0.017 0.000 1.427 360 F CB 0.036 39.028 39.000 -0.015 0.000 1.070 360 F HN 0.282 nan 8.300 nan 0.000 0.549 361 V N -2.076 117.932 119.914 0.157 0.000 3.307 361 V HA -0.024 4.096 4.120 0.000 0.000 0.244 361 V C 1.909 177.981 176.094 -0.037 0.000 1.196 361 V CA 0.551 62.899 62.300 0.080 0.000 1.132 361 V CB -0.247 31.693 31.823 0.195 0.000 0.875 361 V HN 0.049 nan 8.190 nan 0.000 0.468 362 F N 3.105 122.982 119.950 -0.121 0.000 2.113 362 F HA -0.063 4.464 4.527 0.000 0.000 0.297 362 F C 2.314 178.048 175.800 -0.110 0.000 1.103 362 F CA 1.882 59.854 58.000 -0.046 0.000 1.248 362 F CB -1.273 37.784 39.000 0.095 0.000 0.999 362 F HN 0.562 nan 8.300 nan 0.000 0.475 363 N N 1.290 120.045 118.700 0.093 0.000 2.417 363 N HA -0.260 4.480 4.740 0.000 0.000 0.187 363 N C 1.452 176.946 175.510 -0.026 0.000 1.027 363 N CA 1.439 54.505 53.050 0.027 0.000 0.891 363 N CB -0.987 37.480 38.487 -0.032 0.000 0.956 363 N HN 0.499 nan 8.380 nan 0.000 0.442 364 R N -0.732 119.666 120.500 -0.170 0.000 2.297 364 R HA 0.116 4.456 4.340 0.000 0.000 0.197 364 R C 1.014 177.266 176.300 -0.079 0.000 0.943 364 R CA 0.188 56.187 56.100 -0.169 0.000 1.038 364 R CB -0.519 29.629 30.300 -0.252 0.000 0.957 364 R HN 0.262 nan 8.270 nan 0.000 0.484 365 F N 1.339 121.344 119.950 0.092 0.000 2.335 365 F HA 0.157 4.684 4.527 0.000 0.000 0.296 365 F C -0.665 175.158 175.800 0.037 0.000 1.091 365 F CA -0.640 57.387 58.000 0.045 0.000 1.399 365 F CB -0.532 38.508 39.000 0.066 0.000 1.067 365 F HN 0.083 nan 8.300 nan 0.000 0.520 366 P HA -0.218 nan 4.420 nan 0.000 0.216 366 P C 1.315 178.690 177.300 0.126 0.000 1.153 366 P CA 1.601 64.889 63.100 0.312 0.000 0.858 366 P CB -0.049 31.812 31.700 0.269 0.000 0.789 367 R N -0.385 120.173 120.500 0.097 0.000 2.073 367 R HA -0.058 4.282 4.340 0.000 0.000 0.234 367 R C 2.203 178.518 176.300 0.024 0.000 1.134 367 R CA 1.809 57.939 56.100 0.050 0.000 0.952 367 R CB -0.984 29.341 30.300 0.042 0.000 0.850 367 R HN 0.072 nan 8.270 nan 0.000 0.433 368 M N -0.282 119.343 119.600 0.042 0.000 2.117 368 M HA -0.159 4.321 4.480 0.000 0.000 0.262 368 M C 2.170 178.426 176.300 -0.073 0.000 1.065 368 M CA 1.512 56.821 55.300 0.015 0.000 1.114 368 M CB -0.227 32.431 32.600 0.096 0.000 1.361 368 M HN 0.054 nan 8.290 nan 0.000 0.408 369 V N 0.270 120.089 119.914 -0.158 0.000 2.295 369 V HA -0.277 3.843 4.120 0.000 0.000 0.246 369 V C 2.444 178.438 176.094 -0.167 0.000 1.049 369 V CA 2.068 64.188 62.300 -0.299 0.000 1.024 369 V CB -0.802 30.626 31.823 -0.658 0.000 0.648 369 V HN 0.463 nan 8.190 nan 0.000 0.447 370 R N 0.058 120.506 120.500 -0.086 0.000 2.073 370 R HA -0.187 4.154 4.340 0.000 0.000 0.234 370 R C 2.066 178.341 176.300 -0.042 0.000 1.134 370 R CA 2.104 58.180 56.100 -0.040 0.000 0.952 370 R CB -0.360 29.940 30.300 0.000 0.000 0.850 370 R HN 0.536 nan 8.270 nan 0.000 0.433 371 D N 0.464 120.842 120.400 -0.038 0.000 2.144 371 D HA -0.156 4.484 4.640 0.000 0.000 0.199 371 D C 2.011 178.282 176.300 -0.048 0.000 0.984 371 D CA 1.056 55.037 54.000 -0.032 0.000 0.834 371 D CB -0.138 40.650 40.800 -0.020 0.000 0.955 371 D HN 0.292 nan 8.370 nan 0.000 0.465 372 L N 0.821 122.001 121.223 -0.071 0.000 2.017 372 L HA -0.149 4.191 4.340 0.000 0.000 0.208 372 L C 2.588 179.406 176.870 -0.088 0.000 1.073 372 L CA 1.178 55.965 54.840 -0.088 0.000 0.745 372 L CB -0.420 41.563 42.059 -0.126 0.000 0.894 372 L HN -0.025 nan 8.230 nan 0.000 0.432 373 A N -0.000 122.766 122.820 -0.090 0.000 1.933 373 A HA -0.265 4.055 4.320 0.000 0.000 0.218 373 A C 2.388 179.940 177.584 -0.052 0.000 1.175 373 A CA 2.059 54.051 52.037 -0.075 0.000 0.628 373 A CB -0.443 18.517 19.000 -0.067 0.000 0.814 373 A HN 0.362 nan 8.150 nan 0.000 0.444 374 K N 0.009 120.383 120.400 -0.043 0.000 2.057 374 K HA -0.160 4.160 4.320 0.000 0.000 0.206 374 K C 2.168 178.749 176.600 -0.032 0.000 1.050 374 K CA 1.691 57.960 56.287 -0.031 0.000 0.935 374 K CB -0.202 32.284 32.500 -0.023 0.000 0.715 374 K HN 0.434 nan 8.250 nan 0.000 0.439 375 K N 0.285 120.663 120.400 -0.038 0.000 2.097 375 K HA -0.096 4.224 4.320 0.000 0.000 0.206 375 K C 1.542 178.117 176.600 -0.042 0.000 1.049 375 K CA 1.475 57.740 56.287 -0.037 0.000 0.933 375 K CB 0.031 32.508 32.500 -0.039 0.000 0.717 375 K HN 0.206 nan 8.250 nan 0.000 0.442 376 M N 1.106 120.674 119.600 -0.053 0.000 2.494 376 M HA 0.075 4.555 4.480 0.000 0.000 0.232 376 M C -0.491 175.780 176.300 -0.048 0.000 1.137 376 M CA -0.053 55.212 55.300 -0.059 0.000 1.012 376 M CB 0.309 32.859 32.600 -0.083 0.000 1.567 376 M HN 0.083 nan 8.290 nan 0.000 0.486 377 N N 2.128 120.805 118.700 -0.039 0.000 2.714 377 N HA -0.124 4.616 4.740 0.000 0.000 0.253 377 N C -1.052 174.439 175.510 -0.032 0.000 1.024 377 N CA 0.987 54.019 53.050 -0.030 0.000 0.726 377 N CB -0.728 37.744 38.487 -0.025 0.000 0.908 377 N HN 0.320 nan 8.380 nan 0.000 0.542 378 K N 0.676 121.054 120.400 -0.037 0.000 2.318 378 K HA 0.443 4.763 4.320 0.000 0.000 0.249 378 K C 0.051 176.634 176.600 -0.028 0.000 0.942 378 K CA -0.654 55.611 56.287 -0.036 0.000 0.808 378 K CB 2.003 34.472 32.500 -0.051 0.000 1.189 378 K HN 0.087 nan 8.250 nan 0.000 0.428 379 E N 1.548 121.736 120.200 -0.020 0.000 2.113 379 E HA 0.364 4.714 4.350 0.000 0.000 0.273 379 E C -1.327 175.269 176.600 -0.007 0.000 0.924 379 E CA -0.728 55.666 56.400 -0.011 0.000 0.764 379 E CB 0.822 30.519 29.700 -0.005 0.000 1.104 379 E HN 0.375 nan 8.360 nan 0.000 0.406 380 V N 2.190 122.103 119.914 -0.001 0.000 2.733 380 V HA 0.589 4.709 4.120 0.000 0.000 0.306 380 V C -0.790 175.333 176.094 0.048 0.000 1.084 380 V CA -1.199 61.109 62.300 0.014 0.000 0.905 380 V CB 1.820 33.639 31.823 -0.006 0.000 1.010 380 V HN 0.597 nan 8.190 nan 0.000 0.424 381 N N 3.488 122.226 118.700 0.063 0.000 2.419 381 N HA 0.462 5.202 4.740 0.000 0.000 0.264 381 N C -1.273 174.332 175.510 0.159 0.000 1.031 381 N CA -0.391 52.710 53.050 0.086 0.000 0.951 381 N CB 1.113 39.630 38.487 0.049 0.000 1.101 381 N HN 0.788 nan 8.380 nan 0.000 0.488 382 F N 5.440 125.381 119.950 -0.016 0.000 2.404 382 F HA 0.547 5.075 4.527 0.000 0.000 0.354 382 F C -0.714 175.080 175.800 -0.010 0.000 1.122 382 F CA -1.339 56.648 58.000 -0.022 0.000 1.080 382 F CB 0.387 39.373 39.000 -0.023 0.000 1.131 382 F HN 0.376 nan 8.300 nan 0.000 0.471 383 I N 7.438 127.757 120.570 -0.418 0.000 2.406 383 I HA 0.374 4.544 4.170 0.000 0.000 0.290 383 I C -0.584 175.168 176.117 -0.608 0.000 0.999 383 I CA -0.614 60.436 61.300 -0.417 0.000 1.124 383 I CB 1.836 39.736 38.000 -0.166 0.000 1.289 383 I HN 0.474 nan 8.210 nan 0.000 0.441 384 M N 5.968 125.280 119.600 -0.480 0.000 2.364 384 M HA 0.570 5.050 4.480 0.000 0.000 0.334 384 M C -0.701 175.570 176.300 -0.048 0.000 1.107 384 M CA -0.508 54.619 55.300 -0.289 0.000 0.988 384 M CB 2.317 34.788 32.600 -0.216 0.000 1.673 384 M HN 0.495 nan 8.290 nan 0.000 0.441 385 R N 0.121 120.667 120.500 0.076 0.000 2.725 385 R HA 0.601 4.941 4.340 0.000 0.000 0.277 385 R C 0.336 176.717 176.300 0.135 0.000 0.987 385 R CA -0.444 55.706 56.100 0.082 0.000 0.901 385 R CB 1.968 32.294 30.300 0.043 0.000 1.207 385 R HN 0.998 nan 8.270 nan 0.000 0.463 386 G N 1.562 110.397 108.800 0.059 0.000 2.198 386 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 386 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 386 G C 0.245 175.102 174.900 -0.071 0.000 1.025 386 G CA 0.582 45.687 45.100 0.008 0.000 0.769 386 G HN 0.698 nan 8.290 nan 0.000 0.507 387 E N 0.796 120.975 120.200 -0.035 0.000 2.401 387 E HA 0.011 4.361 4.350 0.000 0.000 0.199 387 E C 1.861 178.381 176.600 -0.134 0.000 1.023 387 E CA 1.225 57.552 56.400 -0.122 0.000 0.859 387 E CB -0.013 29.699 29.700 0.020 0.000 0.780 387 E HN 0.741 nan 8.360 nan 0.000 0.523 388 D N -0.323 120.034 120.400 -0.072 0.000 2.342 388 D HA -0.018 4.622 4.640 0.000 0.000 0.221 388 D C -0.228 176.060 176.300 -0.021 0.000 1.101 388 D CA -0.097 53.881 54.000 -0.037 0.000 0.837 388 D CB -0.245 40.551 40.800 -0.006 0.000 0.938 388 D HN -0.192 nan 8.370 nan 0.000 0.508 389 T N 1.906 116.415 114.554 -0.076 0.000 2.814 389 T HA 0.091 4.441 4.350 0.000 0.000 0.297 389 T C 0.281 174.959 174.700 -0.037 0.000 0.956 389 T CA -0.199 61.861 62.100 -0.068 0.000 1.123 389 T CB 1.371 70.112 68.868 -0.212 0.000 0.902 389 T HN 0.035 nan 8.240 nan 0.000 0.528 390 E N 3.139 123.380 120.200 0.067 0.000 2.301 390 E HA 0.573 4.924 4.350 0.000 0.000 0.275 390 E C -0.059 176.584 176.600 0.072 0.000 1.030 390 E CA -0.450 55.992 56.400 0.070 0.000 0.852 390 E CB 1.584 31.336 29.700 0.087 0.000 1.060 390 E HN 0.587 nan 8.360 nan 0.000 0.401 391 L N -1.256 119.993 121.223 0.043 0.000 2.671 391 L HA 0.478 4.819 4.340 0.000 0.000 0.259 391 L C -0.276 176.572 176.870 -0.037 0.000 1.021 391 L CA -1.200 53.670 54.840 0.050 0.000 0.871 391 L CB 1.920 44.053 42.059 0.123 0.000 1.472 391 L HN 0.231 nan 8.230 nan 0.000 0.410 392 D N 1.650 121.938 120.400 -0.187 0.000 2.583 392 D HA -0.054 4.586 4.640 0.000 0.000 0.232 392 D C 1.234 177.385 176.300 -0.248 0.000 1.128 392 D CA 0.560 54.341 54.000 -0.364 0.000 0.859 392 D CB 1.204 41.448 40.800 -0.927 0.000 1.169 392 D HN 0.802 nan 8.370 nan 0.000 0.481 393 R N 2.074 122.477 120.500 -0.162 0.000 2.127 393 R HA -0.137 4.203 4.340 0.000 0.000 0.238 393 R C 1.559 177.804 176.300 -0.092 0.000 1.134 393 R CA 1.345 57.371 56.100 -0.124 0.000 0.975 393 R CB -0.685 29.528 30.300 -0.145 0.000 0.865 393 R HN 0.314 nan 8.270 nan 0.000 0.447 394 T N 1.249 115.719 114.554 -0.140 0.000 2.746 394 T HA -0.073 4.277 4.350 0.000 0.000 0.267 394 T C 1.549 176.352 174.700 0.172 0.000 1.039 394 T CA 1.647 63.729 62.100 -0.030 0.000 1.142 394 T CB -0.292 68.543 68.868 -0.056 0.000 0.866 394 T HN 0.275 nan 8.240 nan 0.000 0.444 395 F N 0.851 120.808 119.950 0.012 0.000 2.102 395 F HA -0.132 4.395 4.527 0.000 0.000 0.298 395 F C 2.639 178.466 175.800 0.046 0.000 1.105 395 F CA 0.254 58.273 58.000 0.030 0.000 1.239 395 F CB -0.608 38.411 39.000 0.032 0.000 0.991 395 F HN -0.039 nan 8.300 nan 0.000 0.474 396 V N 0.517 120.567 119.914 0.227 0.000 2.324 396 V HA -0.308 3.812 4.120 0.000 0.000 0.250 396 V C 1.729 177.903 176.094 0.134 0.000 1.060 396 V CA 2.065 64.459 62.300 0.157 0.000 1.042 396 V CB -0.691 31.184 31.823 0.086 0.000 0.650 396 V HN 0.376 nan 8.190 nan 0.000 0.450 397 E N -0.714 119.545 120.200 0.099 0.000 2.427 397 E HA -0.085 4.265 4.350 0.000 0.000 0.196 397 E C 1.844 178.501 176.600 0.095 0.000 1.028 397 E CA 0.483 56.928 56.400 0.075 0.000 0.864 397 E CB 0.096 29.815 29.700 0.032 0.000 0.813 397 E HN 0.605 nan 8.360 nan 0.000 0.514 398 E N -0.031 120.246 120.200 0.128 0.000 2.399 398 E HA 0.034 4.385 4.350 0.000 0.000 0.205 398 E C 1.612 178.282 176.600 0.117 0.000 0.906 398 E CA 0.035 56.502 56.400 0.113 0.000 0.998 398 E CB 0.249 30.019 29.700 0.115 0.000 1.002 398 E HN 0.131 nan 8.360 nan 0.000 0.501 399 I N 1.584 122.242 120.570 0.147 0.000 3.001 399 I HA -0.019 4.151 4.170 0.000 0.000 0.268 399 I C 1.906 178.157 176.117 0.224 0.000 1.267 399 I CA 0.660 62.056 61.300 0.160 0.000 1.472 399 I CB -0.168 37.941 38.000 0.181 0.000 1.089 399 I HN 0.046 nan 8.210 nan 0.000 0.468 400 G N 0.522 109.459 108.800 0.229 0.000 2.433 400 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 400 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 400 G C 1.401 176.481 174.900 0.300 0.000 1.186 400 G CA 1.042 46.324 45.100 0.304 0.000 0.779 400 G HN 0.539 nan 8.290 nan 0.000 0.543 401 E N 1.280 121.593 120.200 0.189 0.000 2.058 401 E HA -0.128 4.223 4.350 0.000 0.000 0.194 401 E C -0.018 176.669 176.600 0.145 0.000 0.997 401 E CA 1.447 57.938 56.400 0.152 0.000 0.801 401 E CB -1.241 28.518 29.700 0.099 0.000 0.746 401 E HN 0.367 nan 8.360 nan 0.000 0.450 402 P HA -0.157 nan 4.420 nan 0.000 0.215 402 P C 1.354 178.717 177.300 0.105 0.000 1.157 402 P CA 1.107 64.272 63.100 0.109 0.000 0.868 402 P CB -0.008 31.741 31.700 0.082 0.000 0.788 403 L N -1.585 119.697 121.223 0.098 0.000 2.046 403 L HA -0.181 4.159 4.340 0.000 0.000 0.208 403 L C 2.408 179.138 176.870 -0.233 0.000 1.077 403 L CA 1.044 55.860 54.840 -0.040 0.000 0.747 403 L CB -1.085 40.992 42.059 0.030 0.000 0.896 403 L HN -0.005 nan 8.230 nan 0.000 0.432 404 L N -0.488 120.656 121.223 -0.132 0.000 2.079 404 L HA -0.274 4.066 4.340 0.000 0.000 0.210 404 L C 2.516 179.321 176.870 -0.109 0.000 1.081 404 L CA 1.903 56.639 54.840 -0.173 0.000 0.752 404 L CB -0.644 41.480 42.059 0.108 0.000 0.896 404 L HN 0.241 nan 8.230 nan 0.000 0.433 405 H N -1.195 117.836 119.070 -0.066 0.000 2.389 405 H HA -0.074 4.483 4.556 0.000 0.000 0.299 405 H C 2.086 177.382 175.328 -0.054 0.000 1.081 405 H CA 1.974 57.999 56.048 -0.039 0.000 1.345 405 H CB -0.014 29.752 29.762 0.007 0.000 1.393 405 H HN 0.356 nan 8.280 nan 0.000 0.520 406 L N -0.388 120.817 121.223 -0.029 0.000 2.093 406 L HA -0.150 4.191 4.340 0.000 0.000 0.208 406 L C 2.326 179.100 176.870 -0.161 0.000 1.085 406 L CA 0.839 55.642 54.840 -0.062 0.000 0.755 406 L CB -0.412 41.638 42.059 -0.016 0.000 0.904 406 L HN 0.309 nan 8.230 nan 0.000 0.435 407 L N -0.400 120.675 121.223 -0.246 0.000 2.017 407 L HA -0.222 4.118 4.340 0.000 0.000 0.208 407 L C 2.857 179.559 176.870 -0.281 0.000 1.073 407 L CA 1.300 55.954 54.840 -0.311 0.000 0.745 407 L CB -0.506 41.256 42.059 -0.495 0.000 0.894 407 L HN 0.246 nan 8.230 nan 0.000 0.432 408 R N 0.185 120.512 120.500 -0.289 0.000 2.081 408 R HA -0.171 4.169 4.340 0.000 0.000 0.235 408 R C 2.180 178.303 176.300 -0.295 0.000 1.131 408 R CA 1.590 57.520 56.100 -0.284 0.000 0.960 408 R CB -0.100 30.027 30.300 -0.289 0.000 0.856 408 R HN 0.339 nan 8.270 nan 0.000 0.436 409 N N 0.603 119.124 118.700 -0.298 0.000 2.069 409 N HA -0.170 4.570 4.740 0.000 0.000 0.191 409 N C 1.583 177.031 175.510 -0.103 0.000 1.031 409 N CA 1.733 54.690 53.050 -0.155 0.000 0.852 409 N CB -0.464 38.000 38.487 -0.039 0.000 1.018 409 N HN 0.351 nan 8.380 nan 0.000 0.423 410 A N 0.896 123.651 122.820 -0.109 0.000 1.902 410 A HA -0.081 4.239 4.320 0.000 0.000 0.217 410 A C 2.327 179.850 177.584 -0.102 0.000 1.181 410 A CA 1.060 53.050 52.037 -0.079 0.000 0.623 410 A CB -0.673 18.278 19.000 -0.082 0.000 0.818 410 A HN 0.271 nan 8.150 nan 0.000 0.443 411 I N -0.582 119.896 120.570 -0.153 0.000 2.394 411 I HA -0.167 4.003 4.170 0.000 0.000 0.251 411 I C 2.229 178.249 176.117 -0.161 0.000 1.136 411 I CA 1.537 62.747 61.300 -0.150 0.000 1.425 411 I CB -0.236 37.659 38.000 -0.175 0.000 1.079 411 I HN 0.374 nan 8.210 nan 0.000 0.425 412 D N 0.293 120.548 120.400 -0.241 0.000 2.165 412 D HA -0.153 4.487 4.640 0.000 0.000 0.213 412 D C 2.195 178.328 176.300 -0.279 0.000 0.983 412 D CA 1.558 55.358 54.000 -0.333 0.000 0.881 412 D CB -0.100 40.350 40.800 -0.583 0.000 1.028 412 D HN 0.263 nan 8.370 nan 0.000 0.457 413 H N -0.668 118.365 119.070 -0.062 0.000 2.512 413 H HA 0.231 4.787 4.556 0.000 0.000 0.279 413 H C 1.779 177.082 175.328 -0.041 0.000 0.999 413 H CA 1.006 57.026 56.048 -0.046 0.000 1.283 413 H CB -0.060 29.675 29.762 -0.044 0.000 1.421 413 H HN 0.255 nan 8.280 nan 0.000 0.554 414 G N 2.062 110.890 108.800 0.046 0.000 2.655 414 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 414 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 414 G C 0.715 175.614 174.900 -0.002 0.000 1.279 414 G CA -0.241 44.870 45.100 0.019 0.000 0.870 414 G HN 0.045 nan 8.290 nan 0.000 0.560 415 I N 2.523 123.080 120.570 -0.022 0.000 2.668 415 I HA 0.113 4.283 4.170 0.000 0.000 0.285 415 I C -0.146 175.958 176.117 -0.021 0.000 1.168 415 I CA -0.260 61.027 61.300 -0.021 0.000 1.424 415 I CB 0.066 38.048 38.000 -0.031 0.000 1.377 415 I HN 0.308 nan 8.210 nan 0.000 0.560 416 E N 8.035 128.227 120.200 -0.012 0.000 2.319 416 E HA 0.355 4.705 4.350 0.000 0.000 0.268 416 E C -2.286 174.305 176.600 -0.014 0.000 1.050 416 E CA -1.626 54.768 56.400 -0.011 0.000 0.878 416 E CB -0.020 29.677 29.700 -0.005 0.000 1.066 416 E HN 0.364 nan 8.360 nan 0.000 0.406 417 P HA -0.112 nan 4.420 nan 0.000 0.267 417 P C 0.378 177.671 177.300 -0.011 0.000 1.201 417 P CA 0.070 63.160 63.100 -0.015 0.000 0.775 417 P CB 0.615 32.307 31.700 -0.014 0.000 0.854 418 K N 2.688 123.082 120.400 -0.010 0.000 2.044 418 K HA -0.276 4.044 4.320 0.000 0.000 0.210 418 K C 1.658 178.255 176.600 -0.005 0.000 1.049 418 K CA 2.313 58.596 56.287 -0.006 0.000 0.927 418 K CB -0.177 32.320 32.500 -0.006 0.000 0.713 418 K HN 0.502 nan 8.250 nan 0.000 0.443 419 E N 0.552 120.749 120.200 -0.006 0.000 2.160 419 E HA -0.245 4.105 4.350 0.000 0.000 0.195 419 E C 1.837 178.435 176.600 -0.004 0.000 0.991 419 E CA 1.788 58.185 56.400 -0.004 0.000 0.810 419 E CB -0.282 29.416 29.700 -0.005 0.000 0.742 419 E HN 0.540 nan 8.360 nan 0.000 0.466 420 E N 0.734 120.931 120.200 -0.005 0.000 2.072 420 E HA -0.115 4.235 4.350 0.000 0.000 0.190 420 E C 2.169 178.768 176.600 -0.003 0.000 0.982 420 E CA 0.598 56.996 56.400 -0.004 0.000 0.803 420 E CB 0.043 29.741 29.700 -0.004 0.000 0.755 420 E HN 0.221 nan 8.360 nan 0.000 0.453 421 R N 0.262 120.760 120.500 -0.003 0.000 2.096 421 R HA -0.104 4.236 4.340 0.000 0.000 0.235 421 R C 2.458 178.758 176.300 -0.001 0.000 1.127 421 R CA 1.386 57.485 56.100 -0.002 0.000 0.968 421 R CB -0.260 30.039 30.300 -0.002 0.000 0.861 421 R HN 0.303 nan 8.270 nan 0.000 0.440 422 I N 0.490 121.060 120.570 -0.001 0.000 2.142 422 I HA -0.255 3.915 4.170 0.000 0.000 0.240 422 I C 2.579 178.696 176.117 -0.001 0.000 1.078 422 I CA 1.280 62.580 61.300 -0.001 0.000 1.343 422 I CB -0.473 37.526 38.000 -0.001 0.000 1.046 422 I HN 0.198 nan 8.210 nan 0.000 0.405 423 A N 0.689 123.508 122.820 -0.001 0.000 1.978 423 A HA -0.221 4.100 4.320 0.000 0.000 0.220 423 A C 2.206 179.789 177.584 -0.001 0.000 1.170 423 A CA 1.616 53.653 52.037 -0.001 0.000 0.636 423 A CB -0.442 18.557 19.000 -0.002 0.000 0.810 423 A HN 0.380 nan 8.150 nan 0.000 0.448 424 K N -1.758 118.642 120.400 -0.001 0.000 2.418 424 K HA 0.198 4.518 4.320 0.000 0.000 0.195 424 K C 0.970 177.570 176.600 0.000 0.000 1.035 424 K CA 0.488 56.775 56.287 -0.000 0.000 1.003 424 K CB -0.039 32.461 32.500 0.000 0.000 0.793 424 K HN 0.688 nan 8.250 nan 0.000 0.494 425 G N 2.093 110.894 108.800 0.000 0.000 2.142 425 G HA2 -0.248 3.712 3.960 0.000 0.000 0.225 425 G HA3 -0.248 3.712 3.960 0.000 0.000 0.225 425 G C -0.477 174.424 174.900 0.001 0.000 1.015 425 G CA -0.048 45.052 45.100 0.001 0.000 0.716 425 G HN 0.229 nan 8.290 nan 0.000 0.508 426 K N -0.171 120.230 120.400 0.001 0.000 2.295 426 K HA 0.580 4.900 4.320 0.000 0.000 0.239 426 K C -2.680 173.921 176.600 0.002 0.000 0.991 426 K CA -2.363 53.925 56.287 0.002 0.000 0.845 426 K CB 1.672 34.173 32.500 0.002 0.000 1.197 426 K HN -0.079 nan 8.250 nan 0.000 0.441 427 P HA -0.022 nan 4.420 nan 0.000 0.262 427 P C -2.179 175.123 177.300 0.003 0.000 1.182 427 P CA -0.752 62.350 63.100 0.003 0.000 0.761 427 P CB 0.185 31.888 31.700 0.005 0.000 0.795 428 P HA -0.137 nan 4.420 nan 0.000 0.216 428 P C 0.256 177.557 177.300 0.002 0.000 1.153 428 P CA 1.364 64.465 63.100 0.001 0.000 0.858 428 P CB 0.030 31.730 31.700 0.001 0.000 0.789 429 I N -0.686 119.887 120.570 0.004 0.000 2.396 429 I HA 0.251 4.421 4.170 0.000 0.000 0.292 429 I C 1.169 177.291 176.117 0.008 0.000 0.999 429 I CA -0.835 60.469 61.300 0.006 0.000 1.310 429 I CB 1.142 39.148 38.000 0.010 0.000 1.404 429 I HN -0.104 nan 8.210 nan 0.000 0.496 430 G N 3.692 112.496 108.800 0.007 0.000 2.507 430 G HA2 0.457 4.417 3.960 0.000 0.000 0.271 430 G HA3 0.457 4.417 3.960 0.000 0.000 0.271 430 G C -0.520 174.392 174.900 0.021 0.000 1.189 430 G CA -0.156 44.949 45.100 0.008 0.000 0.859 430 G HN 0.535 nan 8.290 nan 0.000 0.542 431 T N 0.984 115.553 114.554 0.024 0.000 2.792 431 T HA 0.437 4.787 4.350 0.000 0.000 0.280 431 T C -0.972 173.760 174.700 0.053 0.000 0.990 431 T CA -0.273 61.851 62.100 0.040 0.000 0.960 431 T CB 1.455 70.340 68.868 0.027 0.000 0.939 431 T HN 0.356 nan 8.240 nan 0.000 0.439 432 L N 5.275 126.561 121.223 0.105 0.000 2.349 432 L HA 0.681 5.022 4.340 0.000 0.000 0.278 432 L C -1.398 175.597 176.870 0.207 0.000 0.996 432 L CA -0.620 54.307 54.840 0.144 0.000 0.825 432 L CB 0.842 42.986 42.059 0.141 0.000 1.243 432 L HN 0.632 nan 8.230 nan 0.000 0.412 433 I N 5.726 126.360 120.570 0.106 0.000 2.406 433 I HA 0.405 4.575 4.170 0.000 0.000 0.290 433 I C -1.129 175.007 176.117 0.031 0.000 0.999 433 I CA -0.845 60.471 61.300 0.025 0.000 1.124 433 I CB 1.957 39.957 38.000 0.000 0.000 1.289 433 I HN 0.456 nan 8.210 nan 0.000 0.441 434 L N 7.296 128.489 121.223 -0.050 0.000 2.325 434 L HA 0.653 4.993 4.340 0.000 0.000 0.281 434 L C -0.254 176.612 176.870 -0.008 0.000 1.004 434 L CA 0.230 55.028 54.840 -0.070 0.000 0.823 434 L CB 1.422 43.369 42.059 -0.186 0.000 1.236 434 L HN 0.724 nan 8.230 nan 0.000 0.415 435 S N 3.594 119.369 115.700 0.126 0.000 2.595 435 S HA 1.014 5.484 4.470 0.000 0.000 0.281 435 S C -0.844 173.928 174.600 0.287 0.000 1.117 435 S CA -0.325 58.013 58.200 0.229 0.000 0.873 435 S CB 1.783 65.046 63.200 0.105 0.000 1.108 435 S HN 1.089 nan 8.310 nan 0.000 0.477 436 A N 1.477 124.423 122.820 0.209 0.000 2.435 436 A HA 0.999 5.319 4.320 0.000 0.000 0.304 436 A C -0.342 177.226 177.584 -0.027 0.000 1.064 436 A CA -1.047 51.031 52.037 0.069 0.000 0.727 436 A CB 1.404 20.359 19.000 -0.075 0.000 1.284 436 A HN 1.279 nan 8.150 nan 0.000 0.415 437 R N 0.819 121.265 120.500 -0.089 0.000 2.741 437 R HA 0.544 4.884 4.340 0.000 0.000 0.274 437 R C -1.702 174.480 176.300 -0.197 0.000 1.029 437 R CA -0.948 55.085 56.100 -0.111 0.000 0.880 437 R CB 0.644 30.942 30.300 -0.002 0.000 1.264 437 R HN 0.715 nan 8.270 nan 0.000 0.465 438 H N -0.165 118.921 119.070 0.026 0.000 2.458 438 H HA 0.378 4.934 4.556 0.000 0.000 0.330 438 H C -0.876 174.467 175.328 0.024 0.000 1.111 438 H CA -0.513 55.550 56.048 0.025 0.000 1.245 438 H CB 1.806 31.580 29.762 0.019 0.000 1.456 438 H HN 0.361 nan 8.280 nan 0.000 0.488 439 E N 2.875 123.161 120.200 0.143 0.000 2.580 439 E HA 0.259 4.609 4.350 0.000 0.000 0.248 439 E C 0.372 177.020 176.600 0.080 0.000 1.018 439 E CA -0.013 56.439 56.400 0.087 0.000 0.775 439 E CB 1.354 31.087 29.700 0.055 0.000 1.378 439 E HN 1.023 nan 8.360 nan 0.000 0.401 440 G N 4.512 113.353 108.800 0.069 0.000 2.591 440 G HA2 -0.395 3.565 3.960 0.000 0.000 0.298 440 G HA3 -0.395 3.565 3.960 0.000 0.000 0.298 440 G C 0.305 175.244 174.900 0.064 0.000 1.195 440 G CA 0.468 45.597 45.100 0.049 0.000 0.989 440 G HN 0.712 nan 8.290 nan 0.000 0.551 441 N N 0.838 119.572 118.700 0.057 0.000 2.455 441 N HA 0.264 5.004 4.740 0.000 0.000 0.258 441 N C -0.013 175.551 175.510 0.089 0.000 1.158 441 N CA -0.056 53.035 53.050 0.069 0.000 0.893 441 N CB -0.132 38.383 38.487 0.047 0.000 1.173 441 N HN 0.611 nan 8.380 nan 0.000 0.503 442 N N -0.068 118.693 118.700 0.101 0.000 2.229 442 N HA 0.295 5.035 4.740 0.000 0.000 0.298 442 N C -1.496 174.070 175.510 0.093 0.000 1.114 442 N CA -0.820 52.282 53.050 0.088 0.000 0.776 442 N CB 2.802 41.321 38.487 0.052 0.000 1.501 442 N HN -0.129 nan 8.380 nan 0.000 0.474 443 V N 2.258 122.211 119.914 0.064 0.000 2.394 443 V HA 0.340 4.460 4.120 0.000 0.000 0.282 443 V C -0.184 175.907 176.094 -0.006 0.000 1.031 443 V CA -0.537 61.754 62.300 -0.016 0.000 0.881 443 V CB 1.466 33.290 31.823 0.002 0.000 0.982 443 V HN 0.339 nan 8.190 nan 0.000 0.451 444 V N 6.840 126.742 119.914 -0.021 0.000 2.384 444 V HA 0.518 4.638 4.120 0.000 0.000 0.287 444 V C -0.166 175.948 176.094 0.034 0.000 1.020 444 V CA -0.393 61.913 62.300 0.011 0.000 0.850 444 V CB 1.607 33.441 31.823 0.018 0.000 0.987 444 V HN 0.658 nan 8.190 nan 0.000 0.436 445 I N 4.405 125.012 120.570 0.062 0.000 2.404 445 I HA 0.556 4.726 4.170 0.000 0.000 0.293 445 I C -0.183 175.990 176.117 0.093 0.000 0.992 445 I CA -0.419 60.954 61.300 0.121 0.000 1.149 445 I CB 1.908 40.011 38.000 0.173 0.000 1.315 445 I HN 0.608 nan 8.210 nan 0.000 0.446 446 E N 4.828 125.087 120.200 0.097 0.000 2.248 446 E HA 0.561 4.911 4.350 0.000 0.000 0.267 446 E C -1.424 175.205 176.600 0.048 0.000 0.877 446 E CA -0.742 55.696 56.400 0.063 0.000 0.759 446 E CB 3.244 32.975 29.700 0.052 0.000 1.182 446 E HN 0.214 nan 8.360 nan 0.000 0.418 447 V N 2.652 122.585 119.914 0.031 0.000 2.349 447 V HA 0.292 4.412 4.120 0.000 0.000 0.284 447 V C -0.528 175.576 176.094 0.017 0.000 1.014 447 V CA -0.519 61.788 62.300 0.010 0.000 0.826 447 V CB 1.314 33.125 31.823 -0.019 0.000 1.009 447 V HN 0.645 nan 8.190 nan 0.000 0.431 448 E N 3.668 123.882 120.200 0.023 0.000 2.222 448 E HA 0.594 4.944 4.350 0.000 0.000 0.267 448 E C -1.452 175.161 176.600 0.022 0.000 0.884 448 E CA -0.631 55.782 56.400 0.021 0.000 0.764 448 E CB 2.101 31.814 29.700 0.022 0.000 1.169 448 E HN 0.910 nan 8.360 nan 0.000 0.413 449 D N 1.623 122.031 120.400 0.014 0.000 2.490 449 D HA 0.206 4.846 4.640 0.000 0.000 0.232 449 D C -0.548 175.758 176.300 0.010 0.000 1.053 449 D CA -0.719 53.289 54.000 0.012 0.000 0.914 449 D CB 1.380 42.180 40.800 -0.001 0.000 1.431 449 D HN 0.307 nan 8.370 nan 0.000 0.483 450 D N 0.519 120.925 120.400 0.010 0.000 2.895 450 D HA 0.236 4.876 4.640 0.000 0.000 0.258 450 D C 0.740 177.043 176.300 0.005 0.000 1.311 450 D CA -0.646 53.359 54.000 0.008 0.000 0.843 450 D CB -0.040 40.766 40.800 0.009 0.000 1.055 450 D HN 0.461 nan 8.370 nan 0.000 0.486 451 G N 1.082 109.885 108.800 0.004 0.000 2.485 451 G HA2 0.082 4.042 3.960 0.000 0.000 0.260 451 G HA3 0.082 4.042 3.960 0.000 0.000 0.260 451 G C 1.046 175.949 174.900 0.004 0.000 1.459 451 G CA -0.519 44.583 45.100 0.003 0.000 1.060 451 G HN 0.309 nan 8.290 nan 0.000 0.546 452 R N -0.930 119.573 120.500 0.006 0.000 2.235 452 R HA 0.324 4.664 4.340 0.000 0.000 0.213 452 R C 1.071 177.374 176.300 0.005 0.000 1.059 452 R CA 0.609 56.712 56.100 0.006 0.000 0.997 452 R CB -0.637 29.668 30.300 0.008 0.000 0.884 452 R HN 1.337 nan 8.270 nan 0.000 0.462 453 G N 1.270 110.073 108.800 0.006 0.000 2.733 453 G HA2 -0.213 3.747 3.960 0.000 0.000 0.686 453 G HA3 -0.213 3.747 3.960 0.000 0.000 0.686 453 G C -0.448 174.450 174.900 -0.003 0.000 1.373 453 G CA -0.457 44.644 45.100 0.001 0.000 0.838 453 G HN 0.218 nan 8.290 nan 0.000 0.588 454 I N 1.038 121.600 120.570 -0.013 0.000 2.683 454 I HA 0.034 4.204 4.170 0.000 0.000 0.286 454 I C 0.694 176.798 176.117 -0.022 0.000 1.175 454 I CA 0.100 61.383 61.300 -0.028 0.000 1.429 454 I CB 0.680 38.653 38.000 -0.045 0.000 1.371 454 I HN 0.520 nan 8.210 nan 0.000 0.569 455 D N 7.455 127.840 120.400 -0.025 0.000 2.383 455 D HA 0.020 4.660 4.640 0.000 0.000 0.245 455 D C 0.934 177.226 176.300 -0.013 0.000 1.263 455 D CA 0.138 54.128 54.000 -0.017 0.000 0.936 455 D CB 0.644 41.434 40.800 -0.018 0.000 1.053 455 D HN 0.414 nan 8.370 nan 0.000 0.507 456 K N 2.351 122.747 120.400 -0.008 0.000 2.148 456 K HA -0.170 4.151 4.320 0.000 0.000 0.204 456 K C 1.444 178.047 176.600 0.005 0.000 1.050 456 K CA 0.763 57.050 56.287 0.001 0.000 0.942 456 K CB 0.273 32.776 32.500 0.005 0.000 0.724 456 K HN 0.259 nan 8.250 nan 0.000 0.446 457 E N 1.884 122.084 120.200 0.000 0.000 2.106 457 E HA -0.171 4.179 4.350 0.000 0.000 0.192 457 E C 1.806 178.401 176.600 -0.007 0.000 0.984 457 E CA 1.390 57.788 56.400 -0.002 0.000 0.806 457 E CB 0.046 29.744 29.700 -0.005 0.000 0.750 457 E HN 0.137 nan 8.360 nan 0.000 0.458 458 K N 0.056 120.452 120.400 -0.007 0.000 2.063 458 K HA -0.144 4.177 4.320 0.000 0.000 0.208 458 K C 2.068 178.673 176.600 0.009 0.000 1.048 458 K CA 1.647 57.929 56.287 -0.009 0.000 0.928 458 K CB -0.231 32.261 32.500 -0.013 0.000 0.713 458 K HN 0.202 nan 8.250 nan 0.000 0.442 459 I N 0.792 121.381 120.570 0.032 0.000 2.202 459 I HA -0.282 3.888 4.170 0.000 0.000 0.242 459 I C 2.275 178.399 176.117 0.011 0.000 1.091 459 I CA 1.116 62.468 61.300 0.088 0.000 1.368 459 I CB -0.228 37.796 38.000 0.039 0.000 1.058 459 I HN 0.177 nan 8.210 nan 0.000 0.410 460 I N 0.574 121.128 120.570 -0.028 0.000 2.163 460 I HA -0.319 3.851 4.170 0.000 0.000 0.243 460 I C 2.769 178.843 176.117 -0.073 0.000 1.085 460 I CA 1.553 62.815 61.300 -0.063 0.000 1.347 460 I CB -0.387 37.604 38.000 -0.016 0.000 1.044 460 I HN 0.169 nan 8.210 nan 0.000 0.408 461 R N 0.713 121.184 120.500 -0.049 0.000 2.091 461 R HA -0.179 4.161 4.340 0.000 0.000 0.238 461 R C 2.302 178.548 176.300 -0.090 0.000 1.136 461 R CA 1.377 57.442 56.100 -0.058 0.000 0.959 461 R CB -0.271 30.002 30.300 -0.046 0.000 0.856 461 R HN 0.349 nan 8.270 nan 0.000 0.437 462 K N 0.177 120.516 120.400 -0.100 0.000 2.097 462 K HA -0.060 4.260 4.320 0.000 0.000 0.205 462 K C 2.148 178.601 176.600 -0.245 0.000 1.050 462 K CA 1.259 57.422 56.287 -0.206 0.000 0.938 462 K CB -0.087 32.236 32.500 -0.295 0.000 0.718 462 K HN 0.157 nan 8.250 nan 0.000 0.442 463 A N 1.270 123.991 122.820 -0.166 0.000 1.930 463 A HA -0.114 4.206 4.320 0.000 0.000 0.217 463 A C 2.053 179.553 177.584 -0.141 0.000 1.175 463 A CA 1.156 53.059 52.037 -0.224 0.000 0.627 463 A CB -0.466 18.147 19.000 -0.645 0.000 0.815 463 A HN 0.162 nan 8.150 nan 0.000 0.443 464 I N -0.847 119.655 120.570 -0.113 0.000 2.286 464 I HA -0.207 3.964 4.170 0.000 0.000 0.245 464 I C 2.538 178.615 176.117 -0.067 0.000 1.104 464 I CA 1.513 62.773 61.300 -0.067 0.000 1.397 464 I CB -0.280 37.690 38.000 -0.051 0.000 1.072 464 I HN 0.486 nan 8.210 nan 0.000 0.417 465 E N 1.582 121.727 120.200 -0.091 0.000 2.110 465 E HA -0.236 4.114 4.350 0.000 0.000 0.193 465 E C 1.758 178.304 176.600 -0.090 0.000 0.988 465 E CA 1.194 57.540 56.400 -0.090 0.000 0.804 465 E CB 0.135 29.767 29.700 -0.113 0.000 0.745 465 E HN 0.417 nan 8.360 nan 0.000 0.458 466 K N -0.910 119.422 120.400 -0.113 0.000 2.525 466 K HA 0.047 4.367 4.320 0.000 0.000 0.192 466 K C 1.025 177.603 176.600 -0.036 0.000 1.029 466 K CA 0.446 56.679 56.287 -0.090 0.000 1.029 466 K CB 0.342 32.769 32.500 -0.123 0.000 0.814 466 K HN 0.304 nan 8.250 nan 0.000 0.503 467 G N 1.073 109.855 108.800 -0.030 0.000 2.155 467 G HA2 -0.261 3.700 3.960 0.000 0.000 0.257 467 G HA3 -0.261 3.700 3.960 0.000 0.000 0.257 467 G C 0.661 175.575 174.900 0.023 0.000 0.983 467 G CA 0.065 45.163 45.100 -0.004 0.000 0.676 467 G HN 0.142 nan 8.290 nan 0.000 0.528 468 L N 0.173 121.418 121.223 0.037 0.000 2.093 468 L HA 0.329 4.669 4.340 0.000 0.000 0.208 468 L C 1.822 178.755 176.870 0.104 0.000 1.085 468 L CA 2.164 57.064 54.840 0.100 0.000 0.755 468 L CB -0.406 41.756 42.059 0.172 0.000 0.904 468 L HN 0.760 nan 8.230 nan 0.000 0.435 469 I N -4.765 115.843 120.570 0.064 0.000 3.102 469 I HA 0.519 4.689 4.170 0.000 0.000 0.310 469 I C -1.253 174.881 176.117 0.028 0.000 1.246 469 I CA -1.141 60.198 61.300 0.065 0.000 0.979 469 I CB 2.194 40.251 38.000 0.096 0.000 1.267 469 I HN -0.105 nan 8.210 nan 0.000 0.451 470 D N 1.325 121.741 120.400 0.027 0.000 2.569 470 D HA 0.204 4.845 4.640 0.000 0.000 0.266 470 D C 0.628 176.936 176.300 0.012 0.000 1.164 470 D CA -0.349 53.659 54.000 0.013 0.000 1.071 470 D CB 0.749 41.557 40.800 0.013 0.000 1.183 470 D HN 0.704 nan 8.370 nan 0.000 0.613 471 E N 0.043 120.246 120.200 0.006 0.000 2.106 471 E HA -0.142 4.208 4.350 0.000 0.000 0.192 471 E C 1.645 178.252 176.600 0.012 0.000 0.984 471 E CA 0.914 57.318 56.400 0.006 0.000 0.806 471 E CB -0.095 29.606 29.700 0.001 0.000 0.750 471 E HN 0.430 nan 8.360 nan 0.000 0.458 472 S N 0.804 116.512 115.700 0.013 0.000 2.348 472 S HA -0.165 4.306 4.470 0.000 0.000 0.221 472 S C 1.884 176.497 174.600 0.021 0.000 1.033 472 S CA 1.672 59.880 58.200 0.015 0.000 1.010 472 S CB -0.237 62.971 63.200 0.013 0.000 0.891 472 S HN 0.136 nan 8.310 nan 0.000 0.442 473 K N 2.265 122.682 120.400 0.027 0.000 2.026 473 K HA 0.064 4.384 4.320 0.000 0.000 0.208 473 K C 1.981 178.609 176.600 0.047 0.000 1.048 473 K CA 1.528 57.838 56.287 0.038 0.000 0.929 473 K CB -0.894 31.634 32.500 0.048 0.000 0.713 473 K HN 0.223 nan 8.250 nan 0.000 0.439 474 A N 0.503 123.350 122.820 0.045 0.000 1.948 474 A HA -0.127 4.193 4.320 0.000 0.000 0.220 474 A C 2.305 179.913 177.584 0.041 0.000 1.177 474 A CA 2.164 54.230 52.037 0.048 0.000 0.636 474 A CB -1.026 17.989 19.000 0.024 0.000 0.815 474 A HN 0.448 nan 8.150 nan 0.000 0.449 475 A N -0.687 122.150 122.820 0.029 0.000 2.168 475 A HA 0.048 4.368 4.320 0.000 0.000 0.215 475 A C 2.155 179.754 177.584 0.025 0.000 1.152 475 A CA 1.989 54.039 52.037 0.023 0.000 0.716 475 A CB -0.871 18.138 19.000 0.016 0.000 0.794 475 A HN 0.789 nan 8.150 nan 0.000 0.465 476 T N -2.571 112.000 114.554 0.030 0.000 3.044 476 T HA 0.381 4.732 4.350 0.000 0.000 0.250 476 T C 0.547 175.265 174.700 0.030 0.000 1.081 476 T CA -0.305 61.810 62.100 0.026 0.000 1.040 476 T CB -0.489 68.393 68.868 0.024 0.000 0.962 476 T HN 0.210 nan 8.240 nan 0.000 0.506 477 L N 3.410 124.660 121.223 0.045 0.000 2.461 477 L HA 0.347 4.687 4.340 0.000 0.000 0.272 477 L C 0.985 177.875 176.870 0.034 0.000 1.197 477 L CA -0.682 54.188 54.840 0.050 0.000 0.836 477 L CB 0.440 42.557 42.059 0.097 0.000 1.105 477 L HN 0.333 nan 8.230 nan 0.000 0.477 478 S N -0.089 115.623 115.700 0.019 0.000 2.652 478 S HA 0.175 4.645 4.470 0.000 0.000 0.270 478 S C 0.464 175.071 174.600 0.012 0.000 1.243 478 S CA -0.825 57.381 58.200 0.010 0.000 0.999 478 S CB 1.575 64.774 63.200 -0.001 0.000 0.973 478 S HN 0.584 nan 8.310 nan 0.000 0.544 479 D N 1.067 121.472 120.400 0.008 0.000 2.104 479 D HA -0.161 4.479 4.640 0.000 0.000 0.194 479 D C 2.309 178.607 176.300 -0.003 0.000 0.994 479 D CA 2.052 56.056 54.000 0.007 0.000 0.830 479 D CB -0.390 40.412 40.800 0.004 0.000 0.959 479 D HN 0.848 nan 8.370 nan 0.000 0.452 480 Q N 0.516 120.310 119.800 -0.010 0.000 2.135 480 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 480 Q C 1.952 177.922 176.000 -0.049 0.000 0.981 480 Q CA 1.315 57.106 55.803 -0.019 0.000 0.856 480 Q CB -0.416 28.314 28.738 -0.013 0.000 0.902 480 Q HN 0.308 nan 8.270 nan 0.000 0.425 481 E N 0.978 121.144 120.200 -0.056 0.000 2.077 481 E HA -0.133 4.217 4.350 0.000 0.000 0.193 481 E C 1.986 178.503 176.600 -0.139 0.000 0.989 481 E CA 1.166 57.495 56.400 -0.119 0.000 0.800 481 E CB -0.007 29.651 29.700 -0.070 0.000 0.746 481 E HN 0.446 nan 8.360 nan 0.000 0.452 482 I N 0.491 121.070 120.570 0.016 0.000 2.202 482 I HA -0.270 3.900 4.170 0.000 0.000 0.242 482 I C 2.223 178.385 176.117 0.076 0.000 1.091 482 I CA 0.826 62.224 61.300 0.164 0.000 1.368 482 I CB -0.218 37.848 38.000 0.110 0.000 1.058 482 I HN 0.171 nan 8.210 nan 0.000 0.410 483 L N 0.627 121.832 121.223 -0.030 0.000 2.131 483 L HA -0.214 4.126 4.340 0.000 0.000 0.210 483 L C 2.070 178.820 176.870 -0.199 0.000 1.092 483 L CA 1.106 55.883 54.840 -0.104 0.000 0.759 483 L CB -0.846 41.166 42.059 -0.080 0.000 0.903 483 L HN 0.331 nan 8.230 nan 0.000 0.435 484 N N 0.036 118.634 118.700 -0.169 0.000 2.364 484 N HA -0.149 4.591 4.740 0.000 0.000 0.183 484 N C 1.644 176.988 175.510 -0.276 0.000 1.022 484 N CA 1.118 54.078 53.050 -0.150 0.000 0.883 484 N CB -0.364 38.041 38.487 -0.138 0.000 0.965 484 N HN 0.283 nan 8.380 nan 0.000 0.438 485 F N 0.225 119.946 119.950 -0.382 0.000 2.269 485 F HA -0.104 4.423 4.527 0.000 0.000 0.301 485 F C 1.713 177.016 175.800 -0.828 0.000 1.082 485 F CA 0.229 57.795 58.000 -0.722 0.000 1.360 485 F CB 0.025 38.355 39.000 -1.117 0.000 1.041 485 F HN 0.019 nan 8.300 nan 0.000 0.512 486 L N -1.386 119.563 121.223 -0.457 0.000 2.362 486 L HA -0.146 4.194 4.340 0.000 0.000 0.219 486 L C 1.497 178.163 176.870 -0.340 0.000 1.134 486 L CA 1.578 56.170 54.840 -0.413 0.000 0.807 486 L CB -1.125 40.623 42.059 -0.518 0.000 0.927 486 L HN 0.123 nan 8.230 nan 0.000 0.447 487 F N -2.180 117.725 119.950 -0.075 0.000 2.749 487 F HA 0.123 4.650 4.527 0.000 0.000 0.300 487 F C 1.041 176.832 175.800 -0.014 0.000 1.103 487 F CA -0.554 57.424 58.000 -0.038 0.000 1.342 487 F CB 0.305 39.270 39.000 -0.058 0.000 1.098 487 F HN -0.365 nan 8.300 nan 0.000 0.586 488 V N 4.480 124.473 119.914 0.132 0.000 2.479 488 V HA 0.044 4.164 4.120 0.000 0.000 0.281 488 V C -1.791 174.417 176.094 0.190 0.000 1.031 488 V CA -1.705 60.685 62.300 0.150 0.000 1.038 488 V CB 0.023 31.956 31.823 0.183 0.000 0.981 488 V HN -0.087 nan 8.190 nan 0.000 0.478 489 P HA 0.091 nan 4.420 nan 0.000 0.263 489 P C 0.899 178.280 177.300 0.135 0.000 1.195 489 P CA 1.210 64.384 63.100 0.124 0.000 0.762 489 P CB 0.763 32.513 31.700 0.084 0.000 0.799 490 G N 2.891 111.764 108.800 0.122 0.000 2.176 490 G HA2 -0.368 3.592 3.960 0.000 0.000 0.253 490 G HA3 -0.368 3.592 3.960 0.000 0.000 0.253 490 G C 0.527 175.490 174.900 0.104 0.000 0.979 490 G CA 0.221 45.376 45.100 0.092 0.000 0.641 490 G HN 0.488 nan 8.290 nan 0.000 0.530 491 F N 2.211 122.182 119.950 0.036 0.000 2.113 491 F HA 0.285 4.812 4.527 0.000 0.000 0.297 491 F C 1.647 177.444 175.800 -0.004 0.000 1.103 491 F CA 1.872 59.888 58.000 0.026 0.000 1.248 491 F CB 0.062 39.100 39.000 0.064 0.000 0.999 491 F HN 0.134 nan 8.300 nan 0.000 0.475 492 S N 0.512 116.335 115.700 0.206 0.000 2.537 492 S HA 0.249 4.720 4.470 0.000 0.000 0.275 492 S C -0.017 174.591 174.600 0.013 0.000 1.272 492 S CA -0.323 57.930 58.200 0.089 0.000 1.050 492 S CB 0.877 64.156 63.200 0.133 0.000 0.961 492 S HN 0.388 nan 8.310 nan 0.000 0.496 493 T N 0.639 115.176 114.554 -0.029 0.000 2.930 493 T HA 0.563 4.913 4.350 0.000 0.000 0.306 493 T C 0.285 174.993 174.700 0.013 0.000 1.045 493 T CA -0.399 61.688 62.100 -0.022 0.000 1.134 493 T CB 0.475 69.321 68.868 -0.036 0.000 0.961 493 T HN 0.728 nan 8.240 nan 0.000 0.545 494 K N 1.130 121.539 120.400 0.015 0.000 2.092 494 K HA 0.910 5.230 4.320 0.000 0.000 0.256 494 K C 0.437 177.052 176.600 0.025 0.000 1.041 494 K CA -0.155 56.150 56.287 0.030 0.000 1.070 494 K CB -0.556 31.961 32.500 0.028 0.000 1.707 494 K HN 1.190 nan 8.250 nan 0.000 0.750 505 V N -0.890 118.985 119.914 -0.066 0.000 3.136 505 V HA 0.373 4.494 4.120 0.000 0.000 0.256 505 V C 0.966 176.951 176.094 -0.181 0.000 1.631 505 V CA 1.080 63.271 62.300 -0.181 0.000 1.553 505 V CB 0.709 32.460 31.823 -0.121 0.000 0.980 505 V HN 2.266 nan 8.190 nan 0.000 0.536 506 G N 1.962 110.503 108.800 -0.433 0.000 2.353 506 G HA2 0.159 4.119 3.960 0.000 0.000 0.424 506 G HA3 0.159 4.119 3.960 0.000 0.000 0.424 506 G C -0.486 174.382 174.900 -0.053 0.000 1.320 506 G CA -0.164 44.870 45.100 -0.110 0.000 0.995 506 G HN 1.261 nan 8.290 nan 0.000 0.580 507 M N 0.166 119.828 119.600 0.104 0.000 2.202 507 M HA 0.036 4.516 4.480 0.000 0.000 0.262 507 M C 1.964 178.407 176.300 0.239 0.000 1.063 507 M CA 2.449 57.858 55.300 0.180 0.000 1.097 507 M CB -0.505 32.126 32.600 0.052 0.000 1.382 507 M HN 0.591 nan 8.290 nan 0.000 0.413 508 D N -0.793 119.698 120.400 0.152 0.000 2.087 508 D HA -0.151 4.489 4.640 0.000 0.000 0.192 508 D C 2.080 178.418 176.300 0.063 0.000 0.993 508 D CA 1.690 55.767 54.000 0.129 0.000 0.828 508 D CB -0.707 40.145 40.800 0.086 0.000 0.968 508 D HN 0.207 nan 8.370 nan 0.000 0.448 509 V N 0.823 120.741 119.914 0.006 0.000 2.469 509 V HA -0.205 3.915 4.120 0.000 0.000 0.251 509 V C 2.618 178.703 176.094 -0.016 0.000 1.064 509 V CA 1.022 63.307 62.300 -0.026 0.000 1.066 509 V CB -0.582 31.193 31.823 -0.080 0.000 0.667 509 V HN 0.054 nan 8.190 nan 0.000 0.461 510 V N 0.098 120.016 119.914 0.007 0.000 2.295 510 V HA -0.291 3.829 4.120 0.000 0.000 0.246 510 V C 2.437 178.535 176.094 0.006 0.000 1.049 510 V CA 2.462 64.784 62.300 0.037 0.000 1.024 510 V CB -0.677 31.216 31.823 0.117 0.000 0.648 510 V HN 0.577 nan 8.190 nan 0.000 0.447 511 K N 0.439 120.838 120.400 -0.002 0.000 2.026 511 K HA -0.210 4.110 4.320 0.000 0.000 0.208 511 K C 1.938 178.477 176.600 -0.103 0.000 1.048 511 K CA 2.143 58.347 56.287 -0.138 0.000 0.929 511 K CB -0.288 32.057 32.500 -0.257 0.000 0.713 511 K HN 0.594 nan 8.250 nan 0.000 0.439 512 N N -0.201 118.468 118.700 -0.052 0.000 2.084 512 N HA -0.162 4.578 4.740 0.000 0.000 0.190 512 N C 1.750 177.234 175.510 -0.042 0.000 1.030 512 N CA 1.365 54.390 53.050 -0.042 0.000 0.849 512 N CB 0.016 38.492 38.487 -0.018 0.000 1.012 512 N HN -0.042 nan 8.380 nan 0.000 0.423 513 V N 0.728 120.622 119.914 -0.032 0.000 2.295 513 V HA -0.181 3.939 4.120 0.000 0.000 0.246 513 V C 2.235 178.296 176.094 -0.056 0.000 1.049 513 V CA 1.302 63.586 62.300 -0.028 0.000 1.024 513 V CB -0.429 31.389 31.823 -0.008 0.000 0.648 513 V HN 0.159 nan 8.190 nan 0.000 0.447 514 V N -0.155 119.716 119.914 -0.072 0.000 2.343 514 V HA -0.264 3.856 4.120 0.000 0.000 0.247 514 V C 2.369 178.383 176.094 -0.133 0.000 1.051 514 V CA 2.063 64.294 62.300 -0.114 0.000 1.036 514 V CB -0.616 31.141 31.823 -0.110 0.000 0.654 514 V HN 0.624 nan 8.190 nan 0.000 0.451 515 E N 0.343 120.475 120.200 -0.112 0.000 2.347 515 E HA -0.122 4.228 4.350 0.000 0.000 0.196 515 E C 2.206 178.762 176.600 -0.074 0.000 1.008 515 E CA 1.169 57.508 56.400 -0.101 0.000 0.852 515 E CB -0.113 29.527 29.700 -0.099 0.000 0.783 515 E HN 0.758 nan 8.360 nan 0.000 0.505 516 S N 0.193 115.857 115.700 -0.061 0.000 2.522 516 S HA 0.012 4.482 4.470 0.000 0.000 0.227 516 S C 1.638 176.223 174.600 -0.025 0.000 0.986 516 S CA 0.317 58.499 58.200 -0.031 0.000 0.929 516 S CB -0.058 63.132 63.200 -0.015 0.000 0.769 516 S HN 0.178 nan 8.310 nan 0.000 0.529 517 L N 0.868 122.040 121.223 -0.085 0.000 2.667 517 L HA 0.335 4.675 4.340 0.000 0.000 0.232 517 L C 0.050 176.838 176.870 -0.137 0.000 1.138 517 L CA -0.286 54.472 54.840 -0.136 0.000 0.921 517 L CB -0.569 41.226 42.059 -0.440 0.000 1.180 517 L HN 0.168 nan 8.230 nan 0.000 0.487 518 N N 0.688 119.339 118.700 -0.082 0.000 2.776 518 N HA -0.131 4.610 4.740 0.000 0.000 0.249 518 N C 0.319 175.771 175.510 -0.097 0.000 1.111 518 N CA 0.931 53.947 53.050 -0.056 0.000 0.711 518 N CB -1.176 37.314 38.487 0.005 0.000 1.065 518 N HN 0.527 nan 8.380 nan 0.000 0.556 519 G N -1.147 107.562 108.800 -0.151 0.000 2.613 519 G HA2 0.668 4.628 3.960 0.000 0.000 0.303 519 G HA3 0.668 4.628 3.960 0.000 0.000 0.303 519 G C -0.591 174.234 174.900 -0.124 0.000 1.312 519 G CA 0.154 45.159 45.100 -0.158 0.000 1.036 519 G HN 0.214 nan 8.290 nan 0.000 0.513 520 S N -1.510 114.121 115.700 -0.114 0.000 2.569 520 S HA 0.699 5.169 4.470 0.000 0.000 0.280 520 S C -1.314 173.211 174.600 -0.124 0.000 1.111 520 S CA -0.696 57.432 58.200 -0.121 0.000 0.887 520 S CB 1.415 64.562 63.200 -0.088 0.000 1.095 520 S HN 0.727 nan 8.310 nan 0.000 0.476 521 I N 2.946 123.409 120.570 -0.179 0.000 2.619 521 I HA 0.678 4.848 4.170 0.000 0.000 0.292 521 I C -0.855 175.182 176.117 -0.133 0.000 1.100 521 I CA -0.150 61.057 61.300 -0.155 0.000 1.043 521 I CB 2.015 39.889 38.000 -0.210 0.000 1.239 521 I HN 0.828 nan 8.210 nan 0.000 0.420 522 S N 7.037 122.746 115.700 0.015 0.000 2.632 522 S HA 0.778 5.248 4.470 0.000 0.000 0.289 522 S C -0.916 173.787 174.600 0.171 0.000 1.115 522 S CA -0.766 57.495 58.200 0.100 0.000 0.889 522 S CB 2.119 65.347 63.200 0.046 0.000 1.116 522 S HN 0.528 nan 8.310 nan 0.000 0.486 523 I N 0.921 121.598 120.570 0.180 0.000 2.730 523 I HA 0.582 4.752 4.170 0.000 0.000 0.298 523 I C -0.883 175.266 176.117 0.052 0.000 1.089 523 I CA -0.635 60.731 61.300 0.109 0.000 1.041 523 I CB 2.373 40.410 38.000 0.061 0.000 1.235 523 I HN 0.993 nan 8.210 nan 0.000 0.423 524 E N 3.415 123.633 120.200 0.030 0.000 2.343 524 E HA 0.723 5.074 4.350 0.000 0.000 0.278 524 E C -1.602 175.002 176.600 0.008 0.000 0.910 524 E CA -0.750 55.659 56.400 0.016 0.000 0.757 524 E CB 2.506 32.217 29.700 0.019 0.000 1.218 524 E HN 0.429 nan 8.360 nan 0.000 0.435 525 S N 1.416 117.117 115.700 0.002 0.000 2.552 525 S HA 0.386 4.856 4.470 0.000 0.000 0.272 525 S C -1.805 172.795 174.600 -0.000 0.000 1.150 525 S CA -0.696 57.504 58.200 -0.001 0.000 0.849 525 S CB 1.619 64.814 63.200 -0.009 0.000 1.113 525 S HN 0.506 nan 8.310 nan 0.000 0.458 526 E N 2.192 122.393 120.200 0.001 0.000 2.256 526 E HA 0.269 4.619 4.350 0.000 0.000 0.268 526 E C -1.029 175.572 176.600 0.001 0.000 0.877 526 E CA -0.799 55.602 56.400 0.002 0.000 0.757 526 E CB 1.901 31.603 29.700 0.004 0.000 1.183 526 E HN 0.640 nan 8.360 nan 0.000 0.418 527 K N 2.259 122.660 120.400 0.001 0.000 2.504 527 K HA -0.135 4.185 4.320 0.000 0.000 0.278 527 K C -0.294 176.307 176.600 0.002 0.000 1.025 527 K CA 0.673 56.961 56.287 0.001 0.000 1.093 527 K CB 0.131 32.631 32.500 0.001 0.000 0.873 527 K HN 0.407 nan 8.250 nan 0.000 0.483 528 D N 2.195 122.596 120.400 0.002 0.000 3.028 528 D HA -0.205 4.435 4.640 0.000 0.000 0.211 528 D C 0.413 176.715 176.300 0.003 0.000 1.136 528 D CA 1.381 55.382 54.000 0.003 0.000 0.987 528 D CB -0.281 40.520 40.800 0.002 0.000 1.128 528 D HN 0.505 nan 8.370 nan 0.000 0.406 529 K N 0.028 120.430 120.400 0.003 0.000 2.190 529 K HA 0.436 4.756 4.320 0.000 0.000 0.202 529 K C 1.226 177.829 176.600 0.005 0.000 1.045 529 K CA 1.352 57.642 56.287 0.004 0.000 0.976 529 K CB 0.432 32.934 32.500 0.005 0.000 0.849 529 K HN 0.394 nan 8.250 nan 0.000 0.468 530 G N -1.429 107.374 108.800 0.005 0.000 2.357 530 G HA2 0.128 4.088 3.960 0.000 0.000 0.289 530 G HA3 0.128 4.088 3.960 0.000 0.000 0.289 530 G C -1.325 173.578 174.900 0.005 0.000 1.302 530 G CA -0.709 44.394 45.100 0.006 0.000 0.936 530 G HN -0.078 nan 8.290 nan 0.000 0.513 531 T N 0.282 114.840 114.554 0.006 0.000 2.912 531 T HA 0.667 5.017 4.350 0.000 0.000 0.299 531 T C -0.779 173.928 174.700 0.012 0.000 1.052 531 T CA -0.639 61.465 62.100 0.006 0.000 0.996 531 T CB 2.031 70.900 68.868 0.002 0.000 1.070 531 T HN 0.716 nan 8.240 nan 0.000 0.465 532 K N 2.510 122.920 120.400 0.017 0.000 2.507 532 K HA 0.651 4.971 4.320 0.000 0.000 0.252 532 K C -1.586 175.036 176.600 0.036 0.000 0.943 532 K CA -0.600 55.702 56.287 0.024 0.000 0.808 532 K CB 1.379 33.893 32.500 0.024 0.000 1.142 532 K HN 0.380 nan 8.250 nan 0.000 0.426 533 V N 3.266 123.205 119.914 0.043 0.000 2.435 533 V HA 0.379 4.499 4.120 0.000 0.000 0.290 533 V C -0.368 175.762 176.094 0.060 0.000 1.030 533 V CA -0.536 61.804 62.300 0.067 0.000 0.881 533 V CB 1.723 33.592 31.823 0.077 0.000 0.983 533 V HN 0.826 nan 8.190 nan 0.000 0.445 534 T N 6.343 120.934 114.554 0.062 0.000 2.792 534 T HA 0.675 5.026 4.350 0.000 0.000 0.280 534 T C -0.412 174.306 174.700 0.030 0.000 0.990 534 T CA -0.170 61.956 62.100 0.044 0.000 0.960 534 T CB 1.081 69.970 68.868 0.035 0.000 0.939 534 T HN 0.384 nan 8.240 nan 0.000 0.439 535 I N 3.030 123.615 120.570 0.025 0.000 2.406 535 I HA 0.464 4.634 4.170 0.000 0.000 0.290 535 I C 0.158 176.269 176.117 -0.009 0.000 0.999 535 I CA -0.834 60.465 61.300 -0.001 0.000 1.124 535 I CB 1.813 39.818 38.000 0.008 0.000 1.289 535 I HN 0.293 nan 8.210 nan 0.000 0.441 536 R N 6.526 127.005 120.500 -0.034 0.000 2.338 536 R HA 0.696 5.036 4.340 0.000 0.000 0.317 536 R C -1.247 175.015 176.300 -0.063 0.000 0.968 536 R CA -0.637 55.446 56.100 -0.029 0.000 0.849 536 R CB 1.645 31.931 30.300 -0.023 0.000 1.128 536 R HN 0.497 nan 8.270 nan 0.000 0.448 537 L N 4.957 126.152 121.223 -0.047 0.000 2.346 537 L HA 0.574 4.915 4.340 0.000 0.000 0.274 537 L C -2.078 174.819 176.870 0.045 0.000 1.007 537 L CA -2.292 52.492 54.840 -0.094 0.000 0.818 537 L CB 2.232 44.213 42.059 -0.130 0.000 1.284 537 L HN 0.384 nan 8.230 nan 0.000 0.424 538 P HA 0.070 nan 4.420 nan 0.000 0.277 538 P C -0.996 176.451 177.300 0.245 0.000 1.240 538 P CA -0.568 62.624 63.100 0.154 0.000 0.798 538 P CB 1.514 33.291 31.700 0.128 0.000 0.979 539 L N 3.566 124.882 121.223 0.155 0.000 2.410 539 L HA 0.157 4.497 4.340 0.000 0.000 0.273 539 L C 0.797 177.723 176.870 0.094 0.000 1.152 539 L CA 0.612 55.528 54.840 0.126 0.000 0.855 539 L CB 0.482 42.592 42.059 0.086 0.000 1.129 539 L HN 0.588 nan 8.230 nan 0.000 0.463 540 T N 0.000 114.581 114.554 0.045 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 540 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658