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 1q4k_1_A DATA FIRST_RESID 372 DATA SEQUENCE CHLSDMLQQL HSVNASKPSE RGLVRQEEAE DPACIPIFWV SKWVDYSDKY DATA SEQUENCE GLGYQLCDNS VGVLFNDSTR LILYNDGDSL QYIERDGTES YLTVSSHPNS DATA SEQUENCE LMKKITLLKY FRNYMSEHLL KAGANITPRE GDELARLPYL RTWFRTRSAI DATA SEQUENCE ILHLSNGSVQ INFFQDHTKL ILCPLMAAVT YIDEKRDFRT YRLSLLEEYG DATA SEQUENCE CCKELASRLR YARTMVDKLL SS 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 372 C HA 0.000 nan 4.460 nan 0.000 0.325 372 C C 0.000 174.986 174.990 -0.007 0.000 1.270 372 C CA 0.000 58.977 59.018 -0.068 0.000 1.963 372 C CB 0.000 27.640 27.740 -0.166 0.000 2.134 373 H N 0.736 119.831 119.070 0.041 0.000 2.436 373 H HA 0.111 4.670 4.556 0.005 0.000 0.294 373 H C 2.013 177.352 175.328 0.018 0.000 1.048 373 H CA 1.375 57.447 56.048 0.040 0.000 1.353 373 H CB 0.163 29.963 29.762 0.064 0.000 1.414 373 H HN 0.355 nan 8.280 nan 0.000 0.536 374 L N -0.229 121.070 121.223 0.126 0.000 2.056 374 L HA -0.193 4.150 4.340 0.005 0.000 0.207 374 L C 2.730 179.610 176.870 0.017 0.000 1.078 374 L CA 1.081 55.934 54.840 0.021 0.000 0.749 374 L CB -0.348 41.708 42.059 -0.005 0.000 0.901 374 L HN 0.265 nan 8.230 nan 0.000 0.433 375 S N -0.205 115.510 115.700 0.025 0.000 2.368 375 S HA -0.219 4.254 4.470 0.005 0.000 0.225 375 S C 1.635 176.244 174.600 0.015 0.000 1.030 375 S CA 1.779 59.983 58.200 0.008 0.000 0.999 375 S CB -0.208 62.993 63.200 0.002 0.000 0.844 375 S HN 0.394 nan 8.310 nan 0.000 0.459 376 D N 0.857 121.282 120.400 0.042 0.000 2.144 376 D HA -0.062 4.581 4.640 0.005 0.000 0.200 376 D C 1.892 178.213 176.300 0.036 0.000 0.978 376 D CA 1.104 55.131 54.000 0.046 0.000 0.833 376 D CB -0.416 40.433 40.800 0.082 0.000 0.961 376 D HN 0.514 nan 8.370 nan 0.000 0.470 377 M N 0.098 119.717 119.600 0.032 0.000 2.117 377 M HA -0.146 4.338 4.480 0.005 0.000 0.262 377 M C 1.994 178.301 176.300 0.012 0.000 1.065 377 M CA 1.059 56.367 55.300 0.014 0.000 1.114 377 M CB 0.062 32.658 32.600 -0.007 0.000 1.361 377 M HN 0.030 nan 8.290 nan 0.000 0.408 378 L N 0.690 121.917 121.223 0.006 0.000 2.017 378 L HA -0.235 4.108 4.340 0.005 0.000 0.208 378 L C 2.406 179.298 176.870 0.037 0.000 1.073 378 L CA 2.115 56.961 54.840 0.009 0.000 0.745 378 L CB -0.958 41.094 42.059 -0.012 0.000 0.894 378 L HN 0.488 nan 8.230 nan 0.000 0.432 379 Q N -0.939 118.873 119.800 0.019 0.000 2.077 379 Q HA -0.314 4.029 4.340 0.005 0.000 0.206 379 Q C 2.233 178.284 176.000 0.086 0.000 0.989 379 Q CA 2.512 58.336 55.803 0.035 0.000 0.853 379 Q CB -0.129 28.615 28.738 0.010 0.000 0.907 379 Q HN 0.691 nan 8.270 nan 0.000 0.418 380 Q N -0.167 119.665 119.800 0.054 0.000 2.046 380 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 380 Q C 2.238 178.262 176.000 0.039 0.000 0.975 380 Q CA 1.375 57.203 55.803 0.043 0.000 0.836 380 Q CB -0.073 28.682 28.738 0.028 0.000 0.896 380 Q HN 0.401 nan 8.270 nan 0.000 0.428 381 L N -0.263 120.984 121.223 0.039 0.000 2.079 381 L HA -0.247 4.097 4.340 0.005 0.000 0.210 381 L C 2.496 179.388 176.870 0.036 0.000 1.081 381 L CA 1.548 56.403 54.840 0.026 0.000 0.752 381 L CB -0.497 41.576 42.059 0.023 0.000 0.896 381 L HN 0.358 nan 8.230 nan 0.000 0.433 382 H N 0.073 119.131 119.070 -0.020 0.000 2.321 382 H HA -0.153 4.406 4.556 0.005 0.000 0.300 382 H C 2.377 177.693 175.328 -0.022 0.000 1.087 382 H CA 1.925 57.960 56.048 -0.021 0.000 1.319 382 H CB 0.064 29.815 29.762 -0.019 0.000 1.379 382 H HN 0.329 nan 8.280 nan 0.000 0.501 383 S N -0.263 115.432 115.700 -0.008 0.000 2.383 383 S HA -0.146 4.327 4.470 0.005 0.000 0.227 383 S C 2.320 176.859 174.600 -0.102 0.000 1.026 383 S CA 0.931 59.086 58.200 -0.074 0.000 0.981 383 S CB -0.887 62.327 63.200 0.023 0.000 0.818 383 S HN 0.307 nan 8.310 nan 0.000 0.472 384 V N 3.015 122.889 119.914 -0.066 0.000 2.358 384 V HA -0.158 3.965 4.120 0.005 0.000 0.246 384 V C 2.029 178.066 176.094 -0.095 0.000 1.047 384 V CA 2.056 64.314 62.300 -0.070 0.000 1.035 384 V CB -0.890 30.901 31.823 -0.053 0.000 0.658 384 V HN 0.408 nan 8.190 nan 0.000 0.452 385 N N 0.936 119.572 118.700 -0.106 0.000 2.142 385 N HA -0.052 4.691 4.740 0.005 0.000 0.186 385 N C 1.853 177.278 175.510 -0.141 0.000 1.023 385 N CA 1.661 54.646 53.050 -0.109 0.000 0.852 385 N CB -0.664 37.770 38.487 -0.088 0.000 0.998 385 N HN 0.568 nan 8.380 nan 0.000 0.424 386 A N 0.706 123.393 122.820 -0.222 0.000 2.019 386 A HA -0.122 4.201 4.320 0.005 0.000 0.219 386 A C 2.242 179.742 177.584 -0.141 0.000 1.164 386 A CA 1.856 53.755 52.037 -0.229 0.000 0.644 386 A CB -0.627 18.145 19.000 -0.380 0.000 0.805 386 A HN 0.440 nan 8.150 nan 0.000 0.449 387 S N -1.014 114.614 115.700 -0.120 0.000 2.561 387 S HA 0.049 4.522 4.470 0.005 0.000 0.225 387 S C 0.593 175.148 174.600 -0.075 0.000 0.977 387 S CA 0.620 58.768 58.200 -0.087 0.000 0.926 387 S CB -0.507 62.646 63.200 -0.078 0.000 0.769 387 S HN 0.511 nan 8.310 nan 0.000 0.533 388 K N 1.100 121.453 120.400 -0.079 0.000 3.619 388 K HA -0.087 4.236 4.320 0.005 0.000 0.275 388 K C -2.149 174.412 176.600 -0.064 0.000 0.993 388 K CA 0.551 56.797 56.287 -0.068 0.000 0.787 388 K CB -1.337 31.129 32.500 -0.057 0.000 1.431 388 K HN 0.408 nan 8.250 nan 0.000 0.451 389 P HA -0.203 nan 4.420 nan 0.000 0.222 389 P C 0.985 178.245 177.300 -0.065 0.000 1.147 389 P CA 1.556 64.614 63.100 -0.070 0.000 0.790 389 P CB 0.182 31.828 31.700 -0.089 0.000 0.780 390 S N -1.015 114.644 115.700 -0.068 0.000 2.527 390 S HA 0.010 4.483 4.470 0.005 0.000 0.222 390 S C 1.017 175.590 174.600 -0.044 0.000 0.985 390 S CA 0.176 58.340 58.200 -0.060 0.000 0.921 390 S CB -0.666 62.495 63.200 -0.066 0.000 0.772 390 S HN 0.205 nan 8.310 nan 0.000 0.529 391 E N 1.838 122.013 120.200 -0.042 0.000 2.360 391 E HA 0.304 4.657 4.350 0.005 0.000 0.253 391 E C -0.370 176.213 176.600 -0.029 0.000 1.189 391 E CA -0.197 56.182 56.400 -0.034 0.000 1.252 391 E CB 0.424 30.103 29.700 -0.035 0.000 1.408 391 E HN 0.349 nan 8.360 nan 0.000 0.464 392 R N -0.534 119.952 120.500 -0.023 0.000 2.854 392 R HA 0.312 4.655 4.340 0.005 0.000 0.271 392 R C 1.167 177.461 176.300 -0.010 0.000 0.994 392 R CA -0.564 55.526 56.100 -0.016 0.000 0.945 392 R CB 1.503 31.797 30.300 -0.010 0.000 1.194 392 R HN 0.363 nan 8.270 nan 0.000 0.476 393 G N 0.954 109.750 108.800 -0.006 0.000 2.491 393 G HA2 -0.173 3.790 3.960 0.005 0.000 0.218 393 G HA3 -0.173 3.790 3.960 0.005 0.000 0.218 393 G C 0.146 175.048 174.900 0.004 0.000 1.180 393 G CA 0.993 46.092 45.100 -0.002 0.000 0.774 393 G HN 0.302 nan 8.290 nan 0.000 0.562 394 L N 0.373 121.603 121.223 0.012 0.000 2.555 394 L HA 0.504 4.847 4.340 0.005 0.000 0.264 394 L C -0.593 176.296 176.870 0.032 0.000 0.972 394 L CA -0.756 54.096 54.840 0.020 0.000 0.876 394 L CB 2.021 44.096 42.059 0.027 0.000 1.216 394 L HN -0.093 nan 8.230 nan 0.000 0.415 395 V N 5.922 125.847 119.914 0.017 0.000 2.479 395 V HA 0.372 4.496 4.120 0.005 0.000 0.281 395 V C 0.667 176.775 176.094 0.022 0.000 1.031 395 V CA -0.205 62.106 62.300 0.018 0.000 1.038 395 V CB 0.613 32.430 31.823 -0.010 0.000 0.981 395 V HN 0.605 nan 8.190 nan 0.000 0.478 396 R N 4.132 124.661 120.500 0.048 0.000 3.220 396 R HA 0.170 4.514 4.340 0.005 0.000 0.324 396 R C 1.193 177.458 176.300 -0.058 0.000 1.283 396 R CA -0.247 55.841 56.100 -0.020 0.000 1.387 396 R CB 0.429 30.698 30.300 -0.052 0.000 1.413 396 R HN 0.806 nan 8.270 nan 0.000 0.610 397 Q N 1.065 120.851 119.800 -0.023 0.000 2.197 397 Q HA -0.251 4.092 4.340 0.005 0.000 0.211 397 Q C 0.453 176.498 176.000 0.076 0.000 0.993 397 Q CA 2.170 57.959 55.803 -0.024 0.000 0.883 397 Q CB 0.329 29.033 28.738 -0.057 0.000 0.916 397 Q HN 0.357 nan 8.270 nan 0.000 0.418 398 E N 0.031 120.248 120.200 0.028 0.000 2.208 398 E HA -0.134 4.219 4.350 0.005 0.000 0.193 398 E C 1.578 178.143 176.600 -0.058 0.000 0.988 398 E CA 0.952 57.373 56.400 0.036 0.000 0.828 398 E CB 0.079 29.774 29.700 -0.008 0.000 0.763 398 E HN 0.330 nan 8.360 nan 0.000 0.478 399 E N 0.023 120.075 120.200 -0.247 0.000 2.478 399 E HA -0.030 4.324 4.350 0.005 0.000 0.198 399 E C 1.257 177.726 176.600 -0.218 0.000 1.046 399 E CA 0.695 56.816 56.400 -0.466 0.000 0.870 399 E CB 0.157 29.080 29.700 -1.296 0.000 0.818 399 E HN 0.262 nan 8.360 nan 0.000 0.527 400 A N 0.785 123.624 122.820 0.031 0.000 2.308 400 A HA 0.040 4.364 4.320 0.005 0.000 0.217 400 A C 0.619 178.360 177.584 0.261 0.000 1.216 400 A CA -0.195 51.984 52.037 0.237 0.000 0.864 400 A CB 0.074 19.237 19.000 0.272 0.000 0.902 400 A HN 0.038 nan 8.150 nan 0.000 0.499 401 E N 1.167 121.455 120.200 0.147 0.000 2.344 401 E HA 0.224 4.577 4.350 0.005 0.000 0.270 401 E C -1.155 175.428 176.600 -0.029 0.000 1.021 401 E CA -0.068 56.298 56.400 -0.058 0.000 0.887 401 E CB 0.649 30.265 29.700 -0.140 0.000 0.997 401 E HN 0.186 nan 8.360 nan 0.000 0.429 402 D N 4.206 124.578 120.400 -0.047 0.000 2.421 402 D HA 0.192 4.835 4.640 0.005 0.000 0.254 402 D C -2.083 174.201 176.300 -0.026 0.000 1.238 402 D CA -2.463 51.529 54.000 -0.015 0.000 0.919 402 D CB 1.536 42.347 40.800 0.019 0.000 1.152 402 D HN 0.047 nan 8.370 nan 0.000 0.552 403 P HA -0.150 nan 4.420 nan 0.000 0.217 403 P C 0.965 178.269 177.300 0.007 0.000 1.148 403 P CA 1.216 64.310 63.100 -0.010 0.000 0.834 403 P CB 0.314 32.007 31.700 -0.011 0.000 0.783 404 A N -1.934 120.890 122.820 0.008 0.000 2.209 404 A HA -0.103 4.221 4.320 0.005 0.000 0.212 404 A C 1.838 179.436 177.584 0.023 0.000 1.158 404 A CA 0.974 53.019 52.037 0.014 0.000 0.742 404 A CB -1.328 17.680 19.000 0.013 0.000 0.790 404 A HN 0.259 nan 8.150 nan 0.000 0.472 405 C N -0.365 118.950 119.300 0.025 0.000 2.791 405 C HA 0.364 4.827 4.460 0.005 0.000 0.270 405 C C 0.921 175.943 174.990 0.054 0.000 1.257 405 C CA -0.980 58.058 59.018 0.033 0.000 1.699 405 C CB -1.743 26.012 27.740 0.026 0.000 1.904 405 C HN 0.533 nan 8.230 nan 0.000 0.603 406 I N 4.306 124.919 120.570 0.072 0.000 2.906 406 I HA -0.009 4.164 4.170 0.005 0.000 0.301 406 I C -1.725 174.484 176.117 0.153 0.000 1.221 406 I CA -0.405 60.979 61.300 0.139 0.000 1.435 406 I CB 0.346 38.422 38.000 0.126 0.000 1.345 406 I HN 0.055 nan 8.210 nan 0.000 0.558 407 P HA 0.034 nan 4.420 nan 0.000 0.271 407 P C 0.689 178.148 177.300 0.266 0.000 1.218 407 P CA -0.149 63.106 63.100 0.258 0.000 0.780 407 P CB 0.831 32.748 31.700 0.360 0.000 0.901 408 I N 0.506 121.121 120.570 0.075 0.000 2.233 408 I HA -0.037 4.136 4.170 0.005 0.000 0.243 408 I C 1.100 176.905 176.117 -0.520 0.000 1.093 408 I CA 1.488 62.623 61.300 -0.275 0.000 1.380 408 I CB -0.882 36.865 38.000 -0.421 0.000 1.067 408 I HN 0.214 nan 8.210 nan 0.000 0.413 409 F N -0.630 119.387 119.950 0.111 0.000 2.563 409 F HA 0.465 4.996 4.527 0.005 0.000 0.316 409 F C -0.507 175.449 175.800 0.260 0.000 1.076 409 F CA -0.921 57.074 58.000 -0.009 0.000 0.921 409 F CB 1.819 40.795 39.000 -0.040 0.000 1.209 409 F HN 0.070 nan 8.300 nan 0.000 0.462 410 W N 0.427 121.882 121.300 0.258 0.000 3.066 410 W HA 0.734 5.398 4.660 0.005 0.000 0.330 410 W C -2.415 174.198 176.519 0.157 0.000 1.253 410 W CA -1.467 55.981 57.345 0.173 0.000 1.187 410 W CB 0.213 29.776 29.460 0.172 0.000 1.434 410 W HN 0.272 nan 8.180 nan 0.000 0.572 411 V N 3.007 123.120 119.914 0.331 0.000 2.439 411 V HA 0.070 4.193 4.120 0.005 0.000 0.271 411 V C 0.531 176.853 176.094 0.379 0.000 1.040 411 V CA 0.544 62.990 62.300 0.243 0.000 1.002 411 V CB 0.729 32.640 31.823 0.147 0.000 1.000 411 V HN 0.822 nan 8.190 nan 0.000 0.477 412 S N 3.908 119.763 115.700 0.258 0.000 2.456 412 S HA 0.194 4.667 4.470 0.005 0.000 0.224 412 S C 0.540 175.273 174.600 0.221 0.000 1.035 412 S CA 0.574 58.931 58.200 0.262 0.000 0.940 412 S CB 0.149 63.414 63.200 0.108 0.000 0.799 412 S HN 0.758 nan 8.310 nan 0.000 0.508 413 K N 0.190 120.716 120.400 0.211 0.000 2.536 413 K HA 0.443 4.766 4.320 0.005 0.000 0.269 413 K C -1.697 175.057 176.600 0.257 0.000 0.965 413 K CA -0.883 55.485 56.287 0.135 0.000 0.860 413 K CB 2.243 34.771 32.500 0.047 0.000 1.423 413 K HN 0.294 nan 8.250 nan 0.000 0.438 414 W N -0.338 120.992 121.300 0.051 0.000 3.248 414 W HA 0.569 5.232 4.660 0.005 0.000 0.311 414 W C -1.700 174.784 176.519 -0.058 0.000 1.258 414 W CA -0.961 56.375 57.345 -0.016 0.000 1.191 414 W CB 0.295 29.721 29.460 -0.056 0.000 1.389 414 W HN 0.356 nan 8.180 nan 0.000 0.561 415 V N 0.251 120.211 119.914 0.076 0.000 2.525 415 V HA 0.349 4.473 4.120 0.005 0.000 0.299 415 V C -1.007 175.040 176.094 -0.078 0.000 1.034 415 V CA -0.467 61.726 62.300 -0.180 0.000 0.863 415 V CB 1.574 33.033 31.823 -0.607 0.000 0.999 415 V HN 0.572 nan 8.190 nan 0.000 0.423 416 D N 4.033 124.515 120.400 0.136 0.000 2.422 416 D HA 0.263 4.906 4.640 0.005 0.000 0.227 416 D C -0.205 176.262 176.300 0.279 0.000 1.190 416 D CA -0.044 54.041 54.000 0.141 0.000 0.905 416 D CB 0.139 41.106 40.800 0.279 0.000 1.034 416 D HN 0.716 nan 8.370 nan 0.000 0.507 417 Y N 2.124 122.601 120.300 0.295 0.000 2.801 417 Y HA 0.119 4.672 4.550 0.006 0.000 0.318 417 Y C 1.806 177.862 175.900 0.260 0.000 1.073 417 Y CA -0.716 57.537 58.100 0.256 0.000 1.360 417 Y CB 0.578 39.203 38.460 0.275 0.000 1.220 417 Y HN 0.286 nan 8.280 nan 0.000 0.536 418 S N -0.007 115.943 115.700 0.417 0.000 2.474 418 S HA -0.153 4.320 4.470 0.005 0.000 0.235 418 S C 1.414 176.161 174.600 0.245 0.000 0.997 418 S CA 0.810 59.236 58.200 0.377 0.000 0.949 418 S CB -0.097 63.388 63.200 0.474 0.000 0.766 418 S HN 0.584 nan 8.310 nan 0.000 0.517 419 D N 1.414 121.921 120.400 0.179 0.000 2.116 419 D HA -0.099 4.545 4.640 0.005 0.000 0.193 419 D C 1.965 178.262 176.300 -0.005 0.000 0.998 419 D CA 1.202 55.248 54.000 0.075 0.000 0.836 419 D CB 0.055 40.875 40.800 0.032 0.000 0.951 419 D HN 0.291 nan 8.370 nan 0.000 0.449 420 K N -1.545 118.793 120.400 -0.104 0.000 2.329 420 K HA 0.095 4.418 4.320 0.005 0.000 0.198 420 K C 1.465 177.939 176.600 -0.211 0.000 1.085 420 K CA 0.283 56.342 56.287 -0.379 0.000 0.961 420 K CB 0.922 32.852 32.500 -0.951 0.000 0.971 420 K HN 0.286 nan 8.250 nan 0.000 0.502 421 Y N -1.009 119.470 120.300 0.299 0.000 3.116 421 Y HA 0.253 4.806 4.550 0.005 0.000 0.220 421 Y C 1.136 177.326 175.900 0.483 0.000 0.965 421 Y CA -0.256 58.103 58.100 0.432 0.000 1.476 421 Y CB 1.405 40.181 38.460 0.528 0.000 1.493 421 Y HN 0.099 nan 8.280 nan 0.000 0.423 422 G N 0.335 109.514 108.800 0.633 0.000 2.351 422 G HA2 0.248 4.211 3.960 0.005 0.000 0.279 422 G HA3 0.248 4.211 3.960 0.005 0.000 0.279 422 G C -2.496 172.527 174.900 0.204 0.000 1.297 422 G CA -0.940 44.382 45.100 0.371 0.000 0.886 422 G HN 0.105 nan 8.290 nan 0.000 0.493 423 L N 1.012 122.140 121.223 -0.158 0.000 2.313 423 L HA 0.792 5.135 4.340 0.005 0.000 0.283 423 L C 0.622 177.119 176.870 -0.622 0.000 1.013 423 L CA -0.116 54.477 54.840 -0.412 0.000 0.816 423 L CB 1.394 42.905 42.059 -0.913 0.000 1.236 423 L HN 1.041 nan 8.230 nan 0.000 0.419 424 G N 3.383 111.758 108.800 -0.708 0.000 2.389 424 G HA2 0.551 4.514 3.960 0.005 0.000 0.328 424 G HA3 0.551 4.514 3.960 0.005 0.000 0.328 424 G C -1.721 173.064 174.900 -0.192 0.000 1.133 424 G CA -0.327 44.295 45.100 -0.795 0.000 0.891 424 G HN 0.713 nan 8.290 nan 0.000 0.485 425 Y N -1.379 118.780 120.300 -0.234 0.000 2.597 425 Y HA 0.695 5.248 4.550 0.005 0.000 0.340 425 Y C -0.685 175.175 175.900 -0.067 0.000 1.097 425 Y CA -1.472 56.581 58.100 -0.077 0.000 1.037 425 Y CB 1.474 39.892 38.460 -0.071 0.000 1.305 425 Y HN 0.562 nan 8.280 nan 0.000 0.463 426 Q N 2.089 121.963 119.800 0.123 0.000 2.274 426 Q HA 0.568 4.911 4.340 0.005 0.000 0.260 426 Q C -1.843 174.247 176.000 0.151 0.000 0.974 426 Q CA -0.947 54.885 55.803 0.048 0.000 0.876 426 Q CB 1.704 30.455 28.738 0.022 0.000 1.297 426 Q HN 0.812 nan 8.270 nan 0.000 0.446 427 L N 1.930 123.196 121.223 0.072 0.000 2.400 427 L HA 0.266 4.609 4.340 0.005 0.000 0.264 427 L C 1.070 177.876 176.870 -0.107 0.000 1.061 427 L CA -0.229 54.626 54.840 0.024 0.000 0.799 427 L CB 1.117 43.190 42.059 0.023 0.000 1.240 427 L HN 1.028 nan 8.230 nan 0.000 0.461 428 C N -1.922 117.185 119.300 -0.322 0.000 2.472 428 C HA 0.046 4.509 4.460 0.005 0.000 0.278 428 C C 1.360 176.161 174.990 -0.315 0.000 1.447 428 C CA 0.234 58.931 59.018 -0.536 0.000 1.773 428 C CB -1.199 25.644 27.740 -1.496 0.000 1.793 428 C HN 0.828 nan 8.230 nan 0.000 0.544 429 D N -0.077 120.229 120.400 -0.157 0.000 2.319 429 D HA 0.003 4.646 4.640 0.005 0.000 0.230 429 D C 0.575 176.848 176.300 -0.044 0.000 1.094 429 D CA 0.174 54.127 54.000 -0.079 0.000 0.856 429 D CB -0.887 39.924 40.800 0.018 0.000 0.915 429 D HN 0.487 nan 8.370 nan 0.000 0.517 430 N N -0.500 118.166 118.700 -0.056 0.000 2.984 430 N HA -0.173 4.570 4.740 0.005 0.000 0.227 430 N C -0.178 175.310 175.510 -0.038 0.000 0.903 430 N CA 1.071 54.097 53.050 -0.040 0.000 0.995 430 N CB -1.849 36.620 38.487 -0.029 0.000 1.065 430 N HN 0.546 nan 8.380 nan 0.000 0.585 431 S N -0.027 115.647 115.700 -0.044 0.000 2.579 431 S HA 0.544 5.017 4.470 0.005 0.000 0.275 431 S C 0.539 175.071 174.600 -0.113 0.000 1.345 431 S CA -0.268 57.885 58.200 -0.077 0.000 1.031 431 S CB 2.069 65.186 63.200 -0.138 0.000 0.892 431 S HN 0.101 nan 8.310 nan 0.000 0.529 432 V N 1.282 121.096 119.914 -0.167 0.000 3.046 432 V HA 0.950 5.073 4.120 0.005 0.000 0.316 432 V C 0.700 176.511 176.094 -0.471 0.000 1.104 432 V CA -0.088 62.035 62.300 -0.294 0.000 1.006 432 V CB 2.025 33.734 31.823 -0.191 0.000 1.058 432 V HN 1.342 nan 8.190 nan 0.000 0.440 433 G N -0.093 108.165 108.800 -0.904 0.000 2.601 433 G HA2 0.638 4.601 3.960 0.005 0.000 0.291 433 G HA3 0.638 4.601 3.960 0.005 0.000 0.291 433 G C -1.871 172.435 174.900 -0.991 0.000 1.456 433 G CA 0.001 44.568 45.100 -0.889 0.000 0.804 433 G HN 1.272 nan 8.290 nan 0.000 0.499 434 V N -0.319 119.218 119.914 -0.629 0.000 2.925 434 V HA 0.846 4.969 4.120 0.005 0.000 0.311 434 V C -1.567 174.251 176.094 -0.460 0.000 1.104 434 V CA -1.091 60.760 62.300 -0.748 0.000 0.954 434 V CB 1.829 32.869 31.823 -1.305 0.000 1.022 434 V HN 1.137 nan 8.190 nan 0.000 0.427 435 L N 6.285 127.325 121.223 -0.304 0.000 2.297 435 L HA 0.640 4.983 4.340 0.005 0.000 0.277 435 L C -0.624 176.192 176.870 -0.090 0.000 1.040 435 L CA -0.322 54.474 54.840 -0.073 0.000 0.867 435 L CB -0.099 42.026 42.059 0.110 0.000 1.244 435 L HN 0.666 nan 8.230 nan 0.000 0.433 436 F N 2.862 122.888 119.950 0.127 0.000 2.490 436 F HA 0.134 4.664 4.527 0.005 0.000 0.336 436 F C 1.772 177.696 175.800 0.206 0.000 1.178 436 F CA 0.025 58.136 58.000 0.185 0.000 1.301 436 F CB 0.325 39.433 39.000 0.180 0.000 1.175 436 F HN 0.494 nan 8.300 nan 0.000 0.593 437 N N 1.017 119.983 118.700 0.442 0.000 2.364 437 N HA -0.146 4.597 4.740 0.005 0.000 0.183 437 N C 0.901 176.551 175.510 0.234 0.000 1.022 437 N CA 1.129 54.367 53.050 0.312 0.000 0.883 437 N CB -0.524 38.131 38.487 0.281 0.000 0.965 437 N HN 0.555 nan 8.380 nan 0.000 0.438 438 D N -0.942 119.600 120.400 0.237 0.000 2.325 438 D HA 0.105 4.748 4.640 0.005 0.000 0.234 438 D C -0.192 176.194 176.300 0.144 0.000 1.122 438 D CA -0.160 53.937 54.000 0.161 0.000 0.850 438 D CB -0.178 40.701 40.800 0.131 0.000 0.921 438 D HN -0.230 nan 8.370 nan 0.000 0.513 439 S N -1.006 114.794 115.700 0.168 0.000 3.635 439 S HA -0.161 4.312 4.470 0.005 0.000 0.328 439 S C 0.335 174.990 174.600 0.091 0.000 1.135 439 S CA 0.968 59.244 58.200 0.126 0.000 0.942 439 S CB -2.105 61.143 63.200 0.080 0.000 0.930 439 S HN 0.841 nan 8.310 nan 0.000 0.512 440 T N 0.000 114.645 114.554 0.152 0.000 2.945 440 T HA 0.802 5.155 4.350 0.005 0.000 0.286 440 T C -0.388 174.398 174.700 0.144 0.000 1.025 440 T CA -1.094 61.046 62.100 0.066 0.000 1.039 440 T CB 1.639 70.587 68.868 0.134 0.000 1.068 440 T HN 0.415 nan 8.240 nan 0.000 0.497 441 R N 0.916 121.378 120.500 -0.064 0.000 2.744 441 R HA 0.796 5.139 4.340 0.005 0.000 0.279 441 R C -1.848 174.490 176.300 0.063 0.000 0.977 441 R CA -1.128 54.971 56.100 -0.002 0.000 0.906 441 R CB 1.704 31.940 30.300 -0.107 0.000 1.197 441 R HN 0.594 nan 8.270 nan 0.000 0.463 442 L N 2.365 123.680 121.223 0.154 0.000 2.438 442 L HA 0.524 4.867 4.340 0.005 0.000 0.270 442 L C -1.484 175.424 176.870 0.064 0.000 0.972 442 L CA -0.720 54.269 54.840 0.248 0.000 0.831 442 L CB 1.949 44.296 42.059 0.481 0.000 1.273 442 L HN 0.561 nan 8.230 nan 0.000 0.405 443 I N 5.584 126.209 120.570 0.091 0.000 2.465 443 I HA 0.428 4.601 4.170 0.005 0.000 0.291 443 I C -0.920 175.259 176.117 0.103 0.000 1.014 443 I CA -0.724 60.591 61.300 0.026 0.000 1.093 443 I CB 1.710 39.734 38.000 0.040 0.000 1.267 443 I HN 0.502 nan 8.210 nan 0.000 0.431 444 L N 7.385 128.629 121.223 0.035 0.000 2.316 444 L HA 0.504 4.847 4.340 0.005 0.000 0.280 444 L C -0.688 176.251 176.870 0.116 0.000 1.006 444 L CA -0.249 54.657 54.840 0.111 0.000 0.836 444 L CB 0.734 42.818 42.059 0.042 0.000 1.221 444 L HN 0.259 nan 8.230 nan 0.000 0.418 445 Y N 2.529 122.824 120.300 -0.009 0.000 2.469 445 Y HA -0.002 4.551 4.550 0.005 0.000 0.353 445 Y C 1.665 177.559 175.900 -0.010 0.000 1.269 445 Y CA 0.458 58.554 58.100 -0.007 0.000 1.504 445 Y CB 0.362 38.823 38.460 0.001 0.000 1.369 445 Y HN 0.785 nan 8.280 nan 0.000 0.654 446 N N 0.236 119.017 118.700 0.136 0.000 2.521 446 N HA -0.116 4.627 4.740 0.005 0.000 0.188 446 N C 0.432 175.983 175.510 0.069 0.000 1.146 446 N CA 1.001 54.093 53.050 0.069 0.000 0.893 446 N CB -0.633 37.875 38.487 0.035 0.000 0.975 446 N HN 0.684 nan 8.380 nan 0.000 0.451 447 D N -0.771 119.687 120.400 0.096 0.000 2.317 447 D HA 0.060 4.704 4.640 0.005 0.000 0.211 447 D C 1.287 177.608 176.300 0.036 0.000 0.966 447 D CA 0.852 54.883 54.000 0.052 0.000 0.876 447 D CB -0.724 40.097 40.800 0.036 0.000 0.927 447 D HN 0.307 nan 8.370 nan 0.000 0.519 448 G N 0.401 109.231 108.800 0.050 0.000 2.132 448 G HA2 -0.282 3.682 3.960 0.005 0.000 0.228 448 G HA3 -0.282 3.682 3.960 0.005 0.000 0.228 448 G C 0.351 175.263 174.900 0.020 0.000 1.000 448 G CA 0.567 45.685 45.100 0.031 0.000 0.693 448 G HN 0.569 nan 8.290 nan 0.000 0.515 449 D N -1.005 119.409 120.400 0.023 0.000 2.315 449 D HA 0.143 4.786 4.640 0.005 0.000 0.272 449 D C 1.136 177.431 176.300 -0.008 0.000 1.238 449 D CA 0.885 54.886 54.000 0.000 0.000 1.160 449 D CB -0.236 40.557 40.800 -0.012 0.000 1.780 449 D HN 0.249 nan 8.370 nan 0.000 0.484 450 S N 0.879 116.549 115.700 -0.051 0.000 2.549 450 S HA 0.371 4.844 4.470 0.005 0.000 0.286 450 S C -0.020 174.571 174.600 -0.014 0.000 1.314 450 S CA 0.040 58.142 58.200 -0.163 0.000 1.062 450 S CB 0.547 63.440 63.200 -0.511 0.000 0.865 450 S HN 0.248 nan 8.310 nan 0.000 0.498 451 L N 2.372 123.615 121.223 0.033 0.000 2.354 451 L HA 0.567 4.910 4.340 0.005 0.000 0.264 451 L C -0.296 176.730 176.870 0.260 0.000 1.008 451 L CA -0.514 54.432 54.840 0.176 0.000 0.819 451 L CB 2.076 44.218 42.059 0.137 0.000 1.339 451 L HN 0.574 nan 8.230 nan 0.000 0.420 452 Q N 1.795 121.794 119.800 0.333 0.000 2.275 452 Q HA 0.311 4.654 4.340 0.005 0.000 0.266 452 Q C -2.052 174.110 176.000 0.270 0.000 1.002 452 Q CA -0.627 55.393 55.803 0.362 0.000 0.761 452 Q CB 2.281 31.288 28.738 0.450 0.000 1.255 452 Q HN 0.514 nan 8.270 nan 0.000 0.446 453 Y N 4.277 124.622 120.300 0.076 0.000 2.360 453 Y HA 0.606 5.160 4.550 0.005 0.000 0.337 453 Y C -1.379 174.492 175.900 -0.047 0.000 1.039 453 Y CA -0.824 57.290 58.100 0.024 0.000 1.109 453 Y CB 0.938 39.409 38.460 0.019 0.000 1.201 453 Y HN 0.585 nan 8.280 nan 0.000 0.458 454 I N 5.008 125.128 120.570 -0.750 0.000 2.447 454 I HA 0.291 4.464 4.170 0.005 0.000 0.287 454 I C -0.267 175.399 176.117 -0.751 0.000 1.023 454 I CA -0.571 60.344 61.300 -0.642 0.000 1.083 454 I CB 1.873 39.490 38.000 -0.637 0.000 1.245 454 I HN 0.620 nan 8.210 nan 0.000 0.434 455 E N 3.768 123.675 120.200 -0.487 0.000 2.605 455 E HA 0.239 4.592 4.350 0.005 0.000 0.255 455 E C 1.029 177.524 176.600 -0.176 0.000 1.369 455 E CA -0.452 55.777 56.400 -0.285 0.000 1.017 455 E CB 0.683 30.317 29.700 -0.110 0.000 1.086 455 E HN 0.439 nan 8.360 nan 0.000 0.605 456 R N 0.768 121.222 120.500 -0.078 0.000 2.115 456 R HA -0.145 4.198 4.340 0.005 0.000 0.230 456 R C 0.909 177.192 176.300 -0.029 0.000 1.111 456 R CA 1.892 57.971 56.100 -0.035 0.000 0.976 456 R CB -0.103 30.199 30.300 0.002 0.000 0.870 456 R HN 0.560 nan 8.270 nan 0.000 0.445 457 D N -2.078 118.303 120.400 -0.032 0.000 2.339 457 D HA 0.085 4.728 4.640 0.005 0.000 0.217 457 D C 0.930 177.216 176.300 -0.022 0.000 1.050 457 D CA 0.750 54.739 54.000 -0.018 0.000 0.856 457 D CB 0.519 41.312 40.800 -0.012 0.000 0.922 457 D HN 0.330 nan 8.370 nan 0.000 0.518 458 G N -0.740 108.028 108.800 -0.053 0.000 2.163 458 G HA2 -0.239 3.724 3.960 0.005 0.000 0.213 458 G HA3 -0.239 3.724 3.960 0.005 0.000 0.213 458 G C 0.295 175.153 174.900 -0.070 0.000 0.991 458 G CA 0.029 45.099 45.100 -0.051 0.000 0.653 458 G HN 0.388 nan 8.290 nan 0.000 0.518 459 T N 1.840 116.344 114.554 -0.085 0.000 2.853 459 T HA 0.420 4.773 4.350 0.005 0.000 0.298 459 T C 0.195 174.810 174.700 -0.142 0.000 0.978 459 T CA 0.516 62.564 62.100 -0.087 0.000 1.152 459 T CB 0.958 69.787 68.868 -0.065 0.000 0.914 459 T HN 0.422 nan 8.240 nan 0.000 0.539 460 E N 2.154 122.261 120.200 -0.156 0.000 2.151 460 E HA 0.439 4.793 4.350 0.005 0.000 0.275 460 E C -0.683 175.643 176.600 -0.456 0.000 0.936 460 E CA -0.627 55.631 56.400 -0.236 0.000 0.777 460 E CB 1.330 30.961 29.700 -0.115 0.000 1.108 460 E HN 0.413 nan 8.360 nan 0.000 0.401 461 S N 2.256 117.751 115.700 -0.341 0.000 2.482 461 S HA 0.398 4.871 4.470 0.005 0.000 0.303 461 S C -0.987 173.460 174.600 -0.255 0.000 1.091 461 S CA -0.719 57.267 58.200 -0.358 0.000 1.057 461 S CB 0.511 63.674 63.200 -0.062 0.000 1.031 461 S HN 0.344 nan 8.310 nan 0.000 0.485 462 Y N 2.160 122.497 120.300 0.063 0.000 2.330 462 Y HA 0.721 5.275 4.550 0.005 0.000 0.336 462 Y C -0.024 175.891 175.900 0.024 0.000 1.036 462 Y CA -0.937 57.188 58.100 0.041 0.000 1.125 462 Y CB 0.824 39.293 38.460 0.015 0.000 1.194 462 Y HN 0.434 nan 8.280 nan 0.000 0.469 463 L N 1.437 122.761 121.223 0.168 0.000 2.503 463 L HA 0.702 5.045 4.340 0.005 0.000 0.248 463 L C -0.565 176.341 176.870 0.060 0.000 1.126 463 L CA -0.598 54.301 54.840 0.098 0.000 0.929 463 L CB 3.025 45.147 42.059 0.105 0.000 1.544 463 L HN 0.773 nan 8.230 nan 0.000 0.404 464 T N -3.045 111.541 114.554 0.054 0.000 2.883 464 T HA 0.447 4.800 4.350 0.005 0.000 0.296 464 T C 0.443 175.166 174.700 0.039 0.000 1.117 464 T CA -0.642 61.476 62.100 0.030 0.000 1.006 464 T CB 1.434 70.310 68.868 0.014 0.000 1.191 464 T HN 0.135 nan 8.240 nan 0.000 0.508 465 V N 1.113 121.026 119.914 -0.003 0.000 2.379 465 V HA -0.010 4.113 4.120 0.005 0.000 0.245 465 V C 1.854 177.918 176.094 -0.049 0.000 1.044 465 V CA 1.878 64.135 62.300 -0.073 0.000 1.036 465 V CB -0.622 31.156 31.823 -0.076 0.000 0.664 465 V HN 1.088 nan 8.190 nan 0.000 0.453 466 S N 0.441 116.140 115.700 -0.003 0.000 2.498 466 S HA 0.294 4.767 4.470 0.005 0.000 0.314 466 S C 0.353 174.989 174.600 0.062 0.000 1.141 466 S CA 0.382 58.599 58.200 0.029 0.000 1.087 466 S CB 0.505 63.713 63.200 0.013 0.000 1.178 466 S HN 0.568 nan 8.310 nan 0.000 0.533 467 S N 1.083 116.857 115.700 0.124 0.000 2.779 467 S HA -0.125 4.348 4.470 0.005 0.000 0.263 467 S C 0.054 174.730 174.600 0.128 0.000 1.446 467 S CA 0.185 58.447 58.200 0.103 0.000 0.837 467 S CB -2.432 60.797 63.200 0.049 0.000 1.112 467 S HN 1.165 nan 8.310 nan 0.000 0.772 468 H N 1.684 120.745 119.070 -0.015 0.000 2.707 468 H HA 0.574 5.133 4.556 0.005 0.000 0.359 468 H C -2.455 172.851 175.328 -0.037 0.000 1.113 468 H CA -1.393 54.640 56.048 -0.026 0.000 1.422 468 H CB -0.511 29.235 29.762 -0.028 0.000 1.443 468 H HN 0.142 nan 8.280 nan 0.000 0.591 469 P HA 0.045 nan 4.420 nan 0.000 0.272 469 P C 0.553 177.616 177.300 -0.395 0.000 1.223 469 P CA -0.475 62.478 63.100 -0.246 0.000 0.784 469 P CB 0.938 32.552 31.700 -0.144 0.000 0.923 470 N N 0.460 118.966 118.700 -0.324 0.000 2.309 470 N HA -0.113 4.630 4.740 0.005 0.000 0.182 470 N C 1.649 177.050 175.510 -0.182 0.000 1.018 470 N CA 1.388 54.268 53.050 -0.283 0.000 0.876 470 N CB -0.376 38.005 38.487 -0.178 0.000 0.972 470 N HN 0.522 nan 8.380 nan 0.000 0.434 471 S N 0.041 115.644 115.700 -0.163 0.000 2.442 471 S HA -0.024 4.449 4.470 0.005 0.000 0.236 471 S C 1.700 176.204 174.600 -0.161 0.000 1.007 471 S CA 0.606 58.722 58.200 -0.141 0.000 0.965 471 S CB -0.213 62.905 63.200 -0.138 0.000 0.773 471 S HN 0.272 nan 8.310 nan 0.000 0.504 472 L N 0.057 121.185 121.223 -0.158 0.000 2.693 472 L HA 0.330 4.674 4.340 0.005 0.000 0.235 472 L C 2.256 179.135 176.870 0.015 0.000 1.127 472 L CA -0.075 54.677 54.840 -0.146 0.000 0.914 472 L CB -0.117 41.831 42.059 -0.186 0.000 1.193 472 L HN 0.295 nan 8.230 nan 0.000 0.502 473 M N 0.643 120.285 119.600 0.071 0.000 2.106 473 M HA -0.279 4.204 4.480 0.005 0.000 0.259 473 M C 2.220 178.545 176.300 0.041 0.000 1.068 473 M CA 1.882 57.276 55.300 0.157 0.000 1.100 473 M CB -0.419 32.251 32.600 0.117 0.000 1.351 473 M HN 0.250 nan 8.290 nan 0.000 0.404 474 K N 0.100 120.485 120.400 -0.025 0.000 2.025 474 K HA -0.175 4.148 4.320 0.005 0.000 0.207 474 K C 1.856 178.410 176.600 -0.076 0.000 1.049 474 K CA 1.359 57.611 56.287 -0.059 0.000 0.933 474 K CB -0.015 32.434 32.500 -0.084 0.000 0.714 474 K HN 0.292 nan 8.250 nan 0.000 0.438 475 K N 0.377 120.700 120.400 -0.129 0.000 2.155 475 K HA -0.013 4.310 4.320 0.005 0.000 0.203 475 K C 2.087 178.771 176.600 0.140 0.000 1.052 475 K CA 1.107 57.313 56.287 -0.134 0.000 0.948 475 K CB -0.024 32.224 32.500 -0.421 0.000 0.728 475 K HN 0.173 nan 8.250 nan 0.000 0.448 476 I N 0.808 121.421 120.570 0.071 0.000 2.676 476 I HA -0.207 3.967 4.170 0.005 0.000 0.259 476 I C 1.881 178.037 176.117 0.065 0.000 1.194 476 I CA 1.004 62.349 61.300 0.075 0.000 1.473 476 I CB -0.156 37.839 38.000 -0.008 0.000 1.096 476 I HN 0.148 nan 8.210 nan 0.000 0.443 477 T N 1.015 115.598 114.554 0.048 0.000 2.809 477 T HA -0.030 4.323 4.350 0.005 0.000 0.260 477 T C 1.939 176.691 174.700 0.087 0.000 1.039 477 T CA 1.018 63.142 62.100 0.041 0.000 1.141 477 T CB -0.239 68.631 68.868 0.003 0.000 0.869 477 T HN 0.215 nan 8.240 nan 0.000 0.437 478 L N 0.769 122.044 121.223 0.086 0.000 2.079 478 L HA -0.093 4.250 4.340 0.005 0.000 0.210 478 L C 2.451 179.575 176.870 0.423 0.000 1.081 478 L CA 0.760 55.690 54.840 0.150 0.000 0.752 478 L CB -0.631 41.512 42.059 0.141 0.000 0.896 478 L HN 0.218 nan 8.230 nan 0.000 0.433 479 L N 0.001 121.448 121.223 0.374 0.000 2.056 479 L HA -0.180 4.163 4.340 0.005 0.000 0.207 479 L C 2.451 179.448 176.870 0.212 0.000 1.078 479 L CA 1.784 56.800 54.840 0.293 0.000 0.749 479 L CB -0.590 41.572 42.059 0.171 0.000 0.901 479 L HN 0.092 nan 8.230 nan 0.000 0.433 480 K N -1.637 118.855 120.400 0.154 0.000 2.097 480 K HA -0.234 4.089 4.320 0.005 0.000 0.206 480 K C 2.132 178.802 176.600 0.117 0.000 1.049 480 K CA 1.860 58.207 56.287 0.099 0.000 0.933 480 K CB -0.458 32.081 32.500 0.066 0.000 0.717 480 K HN 0.406 nan 8.250 nan 0.000 0.442 481 Y N 0.686 121.019 120.300 0.054 0.000 2.133 481 Y HA -0.220 4.333 4.550 0.005 0.000 0.287 481 Y C 1.865 177.804 175.900 0.065 0.000 1.134 481 Y CA 1.419 59.529 58.100 0.017 0.000 1.133 481 Y CB -0.538 37.881 38.460 -0.068 0.000 0.987 481 Y HN -0.092 nan 8.280 nan 0.000 0.502 482 F N 0.528 120.505 119.950 0.045 0.000 2.087 482 F HA -0.318 4.212 4.527 0.005 0.000 0.299 482 F C 2.864 178.590 175.800 -0.122 0.000 1.100 482 F CA 2.060 60.027 58.000 -0.056 0.000 1.226 482 F CB -0.451 38.525 39.000 -0.039 0.000 0.983 482 F HN 0.005 nan 8.300 nan 0.000 0.479 483 R N 0.684 121.246 120.500 0.105 0.000 2.081 483 R HA -0.166 4.177 4.340 0.005 0.000 0.235 483 R C 1.802 178.079 176.300 -0.038 0.000 1.131 483 R CA 1.760 57.868 56.100 0.013 0.000 0.960 483 R CB -0.541 29.761 30.300 0.004 0.000 0.856 483 R HN 0.262 nan 8.270 nan 0.000 0.436 484 N N -0.044 118.605 118.700 -0.084 0.000 2.216 484 N HA -0.161 4.582 4.740 0.005 0.000 0.183 484 N C 1.487 176.875 175.510 -0.204 0.000 1.017 484 N CA 0.992 53.964 53.050 -0.129 0.000 0.861 484 N CB -0.622 37.789 38.487 -0.128 0.000 0.986 484 N HN 0.293 nan 8.380 nan 0.000 0.428 485 Y N 1.389 121.430 120.300 -0.431 0.000 2.097 485 Y HA -0.155 4.398 4.550 0.005 0.000 0.282 485 Y C 2.290 178.002 175.900 -0.312 0.000 1.152 485 Y CA 1.731 59.538 58.100 -0.489 0.000 1.136 485 Y CB -0.169 37.979 38.460 -0.520 0.000 0.975 485 Y HN -0.033 nan 8.280 nan 0.000 0.498 486 M N -0.867 118.752 119.600 0.033 0.000 2.213 486 M HA -0.235 4.248 4.480 0.005 0.000 0.263 486 M C 2.118 178.378 176.300 -0.067 0.000 1.062 486 M CA 1.800 57.109 55.300 0.015 0.000 1.105 486 M CB -0.267 32.356 32.600 0.038 0.000 1.385 486 M HN 0.171 nan 8.290 nan 0.000 0.417 487 S N -0.282 115.364 115.700 -0.091 0.000 2.453 487 S HA -0.072 4.402 4.470 0.005 0.000 0.231 487 S C 1.664 176.207 174.600 -0.095 0.000 1.005 487 S CA 0.848 59.001 58.200 -0.078 0.000 0.949 487 S CB -0.105 63.054 63.200 -0.068 0.000 0.774 487 S HN 0.477 nan 8.310 nan 0.000 0.510 488 E N -0.390 119.708 120.200 -0.170 0.000 2.307 488 E HA 0.087 4.440 4.350 0.005 0.000 0.195 488 E C 1.174 177.779 176.600 0.007 0.000 0.975 488 E CA 0.354 56.673 56.400 -0.135 0.000 0.878 488 E CB 0.190 29.725 29.700 -0.275 0.000 0.845 488 E HN 0.630 nan 8.360 nan 0.000 0.488 489 H N -1.405 117.489 119.070 -0.292 0.000 3.058 489 H HA 0.277 4.836 4.556 0.005 0.000 0.258 489 H C 0.060 175.276 175.328 -0.187 0.000 1.015 489 H CA -0.217 55.648 56.048 -0.304 0.000 1.210 489 H CB 1.329 30.738 29.762 -0.587 0.000 1.481 489 H HN -0.081 nan 8.280 nan 0.000 0.492 490 L N 1.573 122.782 121.223 -0.024 0.000 2.370 490 L HA 0.337 4.680 4.340 0.005 0.000 0.266 490 L C -0.798 176.056 176.870 -0.025 0.000 1.002 490 L CA -0.807 54.014 54.840 -0.031 0.000 0.818 490 L CB 3.170 45.207 42.059 -0.036 0.000 1.325 490 L HN 0.046 nan 8.230 nan 0.000 0.418 491 L N 2.432 123.642 121.223 -0.023 0.000 2.349 491 L HA 0.255 4.598 4.340 0.005 0.000 0.275 491 L C 0.320 177.204 176.870 0.023 0.000 1.115 491 L CA -0.366 54.471 54.840 -0.005 0.000 0.820 491 L CB 1.037 43.090 42.059 -0.011 0.000 1.135 491 L HN 0.609 nan 8.230 nan 0.000 0.445 492 K N 4.071 124.493 120.400 0.037 0.000 2.315 492 K HA 0.157 4.480 4.320 0.005 0.000 0.291 492 K C 0.958 177.635 176.600 0.129 0.000 1.074 492 K CA 0.391 56.723 56.287 0.076 0.000 0.936 492 K CB 1.103 33.636 32.500 0.056 0.000 1.049 492 K HN 0.802 nan 8.250 nan 0.000 0.471 493 A N 3.882 126.815 122.820 0.190 0.000 1.881 493 A HA -0.165 4.158 4.320 0.005 0.000 0.219 493 A C 1.482 179.218 177.584 0.254 0.000 1.215 493 A CA 2.006 54.182 52.037 0.231 0.000 0.648 493 A CB -0.660 18.524 19.000 0.307 0.000 0.832 493 A HN 0.806 nan 8.150 nan 0.000 0.455 494 G N -1.989 107.076 108.800 0.441 0.000 4.294 494 G HA2 0.467 4.431 3.960 0.005 0.000 0.301 494 G HA3 0.467 4.431 3.960 0.005 0.000 0.301 494 G C 0.868 175.925 174.900 0.262 0.000 1.321 494 G CA 0.847 46.157 45.100 0.350 0.000 1.190 494 G HN 0.702 nan 8.290 nan 0.000 0.600 495 A N 1.957 124.868 122.820 0.152 0.000 1.902 495 A HA -0.140 4.183 4.320 0.005 0.000 0.217 495 A C 2.155 179.758 177.584 0.031 0.000 1.181 495 A CA 1.661 53.747 52.037 0.082 0.000 0.623 495 A CB -0.235 18.794 19.000 0.049 0.000 0.818 495 A HN 0.531 nan 8.150 nan 0.000 0.443 496 N N -0.041 118.660 118.700 0.001 0.000 2.567 496 N HA 0.022 4.765 4.740 0.005 0.000 0.195 496 N C -0.175 175.270 175.510 -0.107 0.000 1.242 496 N CA 0.307 53.332 53.050 -0.042 0.000 0.884 496 N CB -0.285 38.179 38.487 -0.039 0.000 1.007 496 N HN 0.306 nan 8.380 nan 0.000 0.450 497 I N 0.490 120.985 120.570 -0.125 0.000 2.530 497 I HA 0.244 4.417 4.170 0.005 0.000 0.297 497 I C -0.234 175.837 176.117 -0.078 0.000 1.011 497 I CA -0.642 60.494 61.300 -0.273 0.000 1.107 497 I CB 1.527 39.090 38.000 -0.728 0.000 1.285 497 I HN -0.161 nan 8.210 nan 0.000 0.436 498 T N 6.784 121.276 114.554 -0.104 0.000 2.781 498 T HA 0.383 4.736 4.350 0.005 0.000 0.305 498 T C -2.303 172.401 174.700 0.006 0.000 1.001 498 T CA -1.138 60.940 62.100 -0.037 0.000 0.950 498 T CB 0.703 69.541 68.868 -0.050 0.000 0.955 498 T HN 0.300 nan 8.240 nan 0.000 0.471 499 P HA 0.151 nan 4.420 nan 0.000 0.269 499 P C 0.248 177.542 177.300 -0.011 0.000 1.209 499 P CA -0.578 62.572 63.100 0.083 0.000 0.776 499 P CB 0.584 32.217 31.700 -0.111 0.000 0.876 500 R N 1.284 121.786 120.500 0.004 0.000 2.707 500 R HA 0.236 4.580 4.340 0.005 0.000 0.270 500 R C -0.261 175.999 176.300 -0.067 0.000 1.083 500 R CA -0.427 55.660 56.100 -0.021 0.000 1.182 500 R CB 0.298 30.601 30.300 0.004 0.000 1.084 500 R HN 0.389 nan 8.270 nan 0.000 0.528 501 E N 0.406 120.576 120.200 -0.051 0.000 2.384 501 E HA 0.074 4.428 4.350 0.005 0.000 0.266 501 E C 0.219 176.787 176.600 -0.055 0.000 1.012 501 E CA 0.195 56.561 56.400 -0.057 0.000 0.901 501 E CB 0.809 30.490 29.700 -0.032 0.000 0.967 501 E HN 0.705 nan 8.360 nan 0.000 0.435 502 G N 2.939 111.700 108.800 -0.066 0.000 2.614 502 G HA2 -0.025 3.938 3.960 0.005 0.000 0.239 502 G HA3 -0.025 3.938 3.960 0.005 0.000 0.239 502 G C -0.399 174.504 174.900 0.005 0.000 1.240 502 G CA -0.404 44.679 45.100 -0.028 0.000 0.842 502 G HN 0.479 nan 8.290 nan 0.000 0.584 503 D N 0.078 120.493 120.400 0.025 0.000 2.312 503 D HA 0.230 4.873 4.640 0.005 0.000 0.248 503 D C 0.164 176.485 176.300 0.035 0.000 1.086 503 D CA -0.131 53.886 54.000 0.027 0.000 0.948 503 D CB 0.643 41.461 40.800 0.031 0.000 1.162 503 D HN 0.395 nan 8.370 nan 0.000 0.446 504 E N 1.620 121.838 120.200 0.029 0.000 1.063 504 E HA -0.232 4.121 4.350 0.005 0.000 0.360 504 E C -0.005 176.618 176.600 0.038 0.000 0.586 504 E CA 0.477 56.895 56.400 0.031 0.000 1.360 504 E CB -0.305 29.413 29.700 0.030 0.000 0.352 504 E HN 0.499 nan 8.360 nan 0.000 0.374 505 L N -0.529 120.716 121.223 0.036 0.000 3.826 505 L HA -0.287 4.056 4.340 0.005 0.000 0.566 505 L C 0.568 177.471 176.870 0.054 0.000 1.217 505 L CA 0.621 55.484 54.840 0.039 0.000 0.823 505 L CB -1.358 40.721 42.059 0.033 0.000 1.381 505 L HN 0.661 nan 8.230 nan 0.000 0.825 506 A N 2.516 125.376 122.820 0.067 0.000 2.492 506 A HA 0.445 4.768 4.320 0.005 0.000 0.254 506 A C 0.724 178.374 177.584 0.110 0.000 1.091 506 A CA 0.012 52.108 52.037 0.099 0.000 0.768 506 A CB 0.219 19.288 19.000 0.115 0.000 1.028 506 A HN 0.536 nan 8.150 nan 0.000 0.498 507 R N 1.869 122.430 120.500 0.102 0.000 2.265 507 R HA 0.311 4.654 4.340 0.005 0.000 0.319 507 R C -0.708 175.598 176.300 0.009 0.000 1.006 507 R CA -0.864 55.275 56.100 0.066 0.000 0.880 507 R CB 1.089 31.424 30.300 0.058 0.000 1.077 507 R HN 0.656 nan 8.270 nan 0.000 0.454 508 L N 6.217 127.389 121.223 -0.085 0.000 2.559 508 L HA 0.087 4.430 4.340 0.005 0.000 0.274 508 L C -1.852 174.821 176.870 -0.328 0.000 1.205 508 L CA -0.856 53.758 54.840 -0.377 0.000 0.907 508 L CB 0.125 41.875 42.059 -0.515 0.000 1.153 508 L HN 0.517 nan 8.230 nan 0.000 0.490 509 P HA 0.254 nan 4.420 nan 0.000 0.278 509 P C -1.667 175.521 177.300 -0.187 0.000 1.266 509 P CA -0.234 62.670 63.100 -0.327 0.000 0.807 509 P CB 0.902 32.384 31.700 -0.364 0.000 1.094 510 Y N -1.230 118.995 120.300 -0.125 0.000 2.633 510 Y HA 0.635 5.189 4.550 0.006 0.000 0.339 510 Y C -0.787 175.046 175.900 -0.112 0.000 1.045 510 Y CA -1.978 56.088 58.100 -0.057 0.000 1.098 510 Y CB 0.309 38.762 38.460 -0.012 0.000 1.296 510 Y HN 0.121 nan 8.280 nan 0.000 0.494 511 L N 3.426 124.700 121.223 0.084 0.000 2.325 511 L HA 0.423 4.766 4.340 0.005 0.000 0.284 511 L C 1.244 178.172 176.870 0.097 0.000 1.089 511 L CA 0.309 55.076 54.840 -0.123 0.000 0.836 511 L CB 0.423 42.243 42.059 -0.397 0.000 1.184 511 L HN 0.928 nan 8.230 nan 0.000 0.444 512 R N 2.237 122.703 120.500 -0.057 0.000 2.056 512 R HA 0.055 4.398 4.340 0.005 0.000 0.227 512 R C 0.039 176.389 176.300 0.083 0.000 1.149 512 R CA 1.548 57.643 56.100 -0.008 0.000 0.937 512 R CB 0.148 30.254 30.300 -0.324 0.000 0.835 512 R HN 0.835 nan 8.270 nan 0.000 0.430 513 T N -2.459 112.151 114.554 0.093 0.000 2.841 513 T HA 0.517 4.870 4.350 0.005 0.000 0.296 513 T C -1.155 173.711 174.700 0.277 0.000 1.166 513 T CA -0.969 61.240 62.100 0.182 0.000 1.007 513 T CB 1.927 70.878 68.868 0.138 0.000 1.253 513 T HN 0.473 nan 8.240 nan 0.000 0.511 514 W N 0.537 121.850 121.300 0.022 0.000 3.066 514 W HA 0.736 5.399 4.660 0.005 0.000 0.330 514 W C -2.626 173.931 176.519 0.063 0.000 1.253 514 W CA -2.228 55.069 57.345 -0.079 0.000 1.187 514 W CB 0.283 29.637 29.460 -0.177 0.000 1.434 514 W HN 0.979 nan 8.180 nan 0.000 0.572 515 F N -0.064 119.812 119.950 -0.124 0.000 2.713 515 F HA 0.817 5.347 4.527 0.005 0.000 0.311 515 F C -1.098 174.693 175.800 -0.014 0.000 1.141 515 F CA -1.659 56.174 58.000 -0.278 0.000 0.939 515 F CB 1.181 40.022 39.000 -0.265 0.000 1.325 515 F HN 0.385 nan 8.300 nan 0.000 0.453 516 R N 0.011 120.658 120.500 0.244 0.000 2.873 516 R HA 0.695 5.038 4.340 0.005 0.000 0.264 516 R C 0.011 176.512 176.300 0.334 0.000 1.026 516 R CA -0.265 55.985 56.100 0.250 0.000 1.002 516 R CB 2.130 32.646 30.300 0.360 0.000 1.174 516 R HN 0.938 nan 8.270 nan 0.000 0.488 517 T N -1.065 113.659 114.554 0.283 0.000 3.348 517 T HA 0.032 4.385 4.350 0.005 0.000 0.233 517 T C 1.036 175.873 174.700 0.228 0.000 0.960 517 T CA -0.104 62.164 62.100 0.280 0.000 1.343 517 T CB -0.021 69.040 68.868 0.323 0.000 1.068 517 T HN 0.494 nan 8.240 nan 0.000 0.410 518 R N 1.944 122.583 120.500 0.231 0.000 2.543 518 R HA 0.460 4.803 4.340 0.005 0.000 0.323 518 R C 1.455 177.937 176.300 0.302 0.000 1.002 518 R CA 0.188 56.457 56.100 0.281 0.000 1.106 518 R CB -1.272 29.161 30.300 0.221 0.000 1.280 518 R HN 0.536 nan 8.270 nan 0.000 0.549 519 S N -1.500 114.299 115.700 0.165 0.000 2.556 519 S HA 0.663 5.136 4.470 0.005 0.000 0.216 519 S C 0.626 175.008 174.600 -0.363 0.000 0.970 519 S CA 0.086 58.309 58.200 0.039 0.000 0.912 519 S CB 0.212 63.409 63.200 -0.004 0.000 0.790 519 S HN 0.497 nan 8.310 nan 0.000 0.504 520 A N 0.521 122.923 122.820 -0.696 0.000 2.567 520 A HA 0.663 4.986 4.320 0.005 0.000 0.291 520 A C -1.747 175.328 177.584 -0.849 0.000 1.048 520 A CA -0.813 50.500 52.037 -1.207 0.000 0.661 520 A CB 0.471 18.868 19.000 -1.004 0.000 1.288 520 A HN 0.499 nan 8.150 nan 0.000 0.424 521 I N 0.993 121.113 120.570 -0.750 0.000 2.404 521 I HA 0.661 4.834 4.170 0.005 0.000 0.293 521 I C -1.552 174.269 176.117 -0.493 0.000 0.992 521 I CA -1.119 59.932 61.300 -0.415 0.000 1.149 521 I CB 0.992 38.748 38.000 -0.407 0.000 1.315 521 I HN 0.499 nan 8.210 nan 0.000 0.446 522 I N 8.005 128.223 120.570 -0.586 0.000 2.377 522 I HA 0.416 4.589 4.170 0.005 0.000 0.293 522 I C -0.732 175.147 176.117 -0.397 0.000 0.987 522 I CA -0.254 60.677 61.300 -0.616 0.000 1.185 522 I CB 1.570 38.900 38.000 -1.116 0.000 1.341 522 I HN 0.392 nan 8.210 nan 0.000 0.455 523 L N 5.950 127.028 121.223 -0.241 0.000 2.406 523 L HA 0.457 4.800 4.340 0.005 0.000 0.272 523 L C -0.560 176.298 176.870 -0.020 0.000 0.980 523 L CA -0.511 54.256 54.840 -0.122 0.000 0.831 523 L CB 1.583 43.534 42.059 -0.181 0.000 1.253 523 L HN 0.573 nan 8.230 nan 0.000 0.406 524 H N 4.457 123.475 119.070 -0.086 0.000 2.638 524 H HA 0.524 5.083 4.556 0.005 0.000 0.303 524 H C -0.967 174.301 175.328 -0.100 0.000 1.034 524 H CA -0.789 55.221 56.048 -0.063 0.000 1.225 524 H CB 0.971 30.723 29.762 -0.016 0.000 1.394 524 H HN 0.479 nan 8.280 nan 0.000 0.477 525 L N 3.312 124.577 121.223 0.070 0.000 2.399 525 L HA 0.072 4.415 4.340 0.005 0.000 0.266 525 L C 1.725 178.459 176.870 -0.227 0.000 1.114 525 L CA -0.277 54.482 54.840 -0.135 0.000 0.804 525 L CB 1.572 43.576 42.059 -0.092 0.000 1.146 525 L HN 0.718 nan 8.230 nan 0.000 0.451 526 S N 0.095 115.526 115.700 -0.449 0.000 2.474 526 S HA -0.154 4.319 4.470 0.005 0.000 0.235 526 S C 1.228 175.694 174.600 -0.223 0.000 0.997 526 S CA 0.984 58.862 58.200 -0.537 0.000 0.949 526 S CB -0.526 62.001 63.200 -1.122 0.000 0.766 526 S HN 0.859 nan 8.310 nan 0.000 0.517 527 N N 1.588 120.210 118.700 -0.131 0.000 2.571 527 N HA 0.173 4.916 4.740 0.005 0.000 0.189 527 N C 1.289 176.810 175.510 0.018 0.000 1.154 527 N CA 0.823 53.861 53.050 -0.021 0.000 0.907 527 N CB -0.824 37.670 38.487 0.011 0.000 0.977 527 N HN 0.658 nan 8.380 nan 0.000 0.449 528 G N -0.756 108.104 108.800 0.100 0.000 2.195 528 G HA2 -0.299 3.664 3.960 0.005 0.000 0.246 528 G HA3 -0.299 3.664 3.960 0.005 0.000 0.246 528 G C 0.097 175.067 174.900 0.118 0.000 0.984 528 G CA 0.393 45.608 45.100 0.192 0.000 0.633 528 G HN 0.866 nan 8.290 nan 0.000 0.525 529 S N -0.636 115.118 115.700 0.089 0.000 2.617 529 S HA 0.754 5.227 4.470 0.005 0.000 0.269 529 S C 0.177 174.817 174.600 0.067 0.000 1.292 529 S CA 0.093 58.331 58.200 0.064 0.000 1.010 529 S CB 2.356 65.605 63.200 0.082 0.000 0.944 529 S HN 1.938 nan 8.310 nan 0.000 0.536 530 V N 0.664 120.581 119.914 0.004 0.000 2.709 530 V HA 0.661 4.784 4.120 0.005 0.000 0.308 530 V C -1.086 174.995 176.094 -0.022 0.000 1.062 530 V CA -0.640 61.638 62.300 -0.036 0.000 0.901 530 V CB 1.564 33.302 31.823 -0.142 0.000 1.003 530 V HN 1.112 nan 8.190 nan 0.000 0.425 531 Q N 4.156 123.933 119.800 -0.038 0.000 2.353 531 Q HA 0.731 5.074 4.340 0.005 0.000 0.268 531 Q C -1.612 174.320 176.000 -0.113 0.000 1.045 531 Q CA -0.821 54.966 55.803 -0.027 0.000 0.811 531 Q CB 2.165 30.920 28.738 0.027 0.000 1.305 531 Q HN 0.907 nan 8.270 nan 0.000 0.447 532 I N 3.251 123.746 120.570 -0.124 0.000 2.436 532 I HA 0.380 4.553 4.170 0.005 0.000 0.289 532 I C -0.686 175.244 176.117 -0.312 0.000 1.010 532 I CA -0.624 60.501 61.300 -0.292 0.000 1.098 532 I CB 1.947 39.762 38.000 -0.308 0.000 1.266 532 I HN 0.561 nan 8.210 nan 0.000 0.434 533 N N 6.129 124.590 118.700 -0.399 0.000 2.443 533 N HA 0.442 5.186 4.740 0.005 0.000 0.269 533 N C -1.335 173.891 175.510 -0.473 0.000 0.985 533 N CA -0.592 52.331 53.050 -0.211 0.000 0.921 533 N CB 1.487 40.004 38.487 0.048 0.000 1.195 533 N HN 0.296 nan 8.380 nan 0.000 0.492 534 F N 2.063 121.918 119.950 -0.159 0.000 2.420 534 F HA 0.287 4.817 4.527 0.005 0.000 0.352 534 F C 1.143 176.856 175.800 -0.144 0.000 1.108 534 F CA -0.593 57.242 58.000 -0.275 0.000 1.162 534 F CB 0.379 39.261 39.000 -0.196 0.000 1.118 534 F HN 0.537 nan 8.300 nan 0.000 0.510 535 F N 0.191 120.209 119.950 0.113 0.000 2.206 535 F HA -0.163 4.368 4.527 0.006 0.000 0.298 535 F C 2.295 178.012 175.800 -0.140 0.000 1.090 535 F CA 0.586 58.608 58.000 0.038 0.000 1.323 535 F CB -0.201 38.849 39.000 0.082 0.000 1.028 535 F HN 0.542 nan 8.300 nan 0.000 0.492 536 Q N 0.446 120.309 119.800 0.104 0.000 1.990 536 Q HA -0.194 4.149 4.340 0.005 0.000 0.200 536 Q C 1.452 177.345 176.000 -0.179 0.000 0.980 536 Q CA 1.875 57.669 55.803 -0.015 0.000 0.832 536 Q CB -0.285 28.474 28.738 0.035 0.000 0.897 536 Q HN 0.483 nan 8.270 nan 0.000 0.427 537 D N -2.451 117.884 120.400 -0.108 0.000 2.369 537 D HA -0.056 4.588 4.640 0.005 0.000 0.211 537 D C -0.215 176.136 176.300 0.085 0.000 1.077 537 D CA 0.036 54.019 54.000 -0.028 0.000 0.842 537 D CB -0.140 40.663 40.800 0.005 0.000 0.947 537 D HN 0.272 nan 8.370 nan 0.000 0.509 538 H N -0.429 118.727 119.070 0.144 0.000 2.958 538 H HA -0.154 4.405 4.556 0.005 0.000 0.274 538 H C -0.083 175.316 175.328 0.118 0.000 1.184 538 H CA 1.187 57.322 56.048 0.145 0.000 1.143 538 H CB -2.724 27.098 29.762 0.101 0.000 1.297 538 H HN 0.479 nan 8.280 nan 0.000 0.356 539 T N -0.737 113.945 114.554 0.213 0.000 2.899 539 T HA 0.663 5.016 4.350 0.005 0.000 0.284 539 T C 0.254 175.144 174.700 0.318 0.000 1.004 539 T CA -0.732 61.461 62.100 0.156 0.000 1.043 539 T CB 2.767 71.701 68.868 0.110 0.000 1.013 539 T HN 0.301 nan 8.240 nan 0.000 0.518 540 K N 0.813 121.353 120.400 0.234 0.000 2.535 540 K HA 0.522 4.845 4.320 0.005 0.000 0.251 540 K C -1.780 174.956 176.600 0.226 0.000 0.942 540 K CA -0.862 55.556 56.287 0.219 0.000 0.798 540 K CB 2.053 34.619 32.500 0.111 0.000 1.267 540 K HN 0.293 nan 8.250 nan 0.000 0.434 541 L N 3.735 125.087 121.223 0.215 0.000 2.307 541 L HA 0.559 4.902 4.340 0.005 0.000 0.284 541 L C -1.035 175.863 176.870 0.046 0.000 1.023 541 L CA -0.452 54.481 54.840 0.155 0.000 0.810 541 L CB 1.400 43.568 42.059 0.180 0.000 1.231 541 L HN 0.545 nan 8.230 nan 0.000 0.423 542 I N 5.316 125.885 120.570 -0.002 0.000 2.410 542 I HA 0.397 4.570 4.170 0.005 0.000 0.286 542 I C -0.923 175.199 176.117 0.009 0.000 1.009 542 I CA -0.357 60.948 61.300 0.007 0.000 1.111 542 I CB 1.487 39.487 38.000 0.000 0.000 1.262 542 I HN 0.309 nan 8.210 nan 0.000 0.443 543 L N 6.291 127.525 121.223 0.019 0.000 2.313 543 L HA 0.536 4.879 4.340 0.005 0.000 0.283 543 L C -0.697 176.184 176.870 0.018 0.000 1.013 543 L CA -0.478 54.370 54.840 0.014 0.000 0.816 543 L CB 1.876 43.936 42.059 0.002 0.000 1.236 543 L HN 0.644 nan 8.230 nan 0.000 0.419 544 C N 5.918 125.229 119.300 0.019 0.000 2.322 544 C HA 0.544 5.007 4.460 0.005 0.000 0.324 544 C C -1.361 173.624 174.990 -0.008 0.000 1.249 544 C CA -1.546 57.478 59.018 0.011 0.000 1.453 544 C CB 1.219 28.977 27.740 0.029 0.000 2.145 544 C HN 0.675 nan 8.230 nan 0.000 0.466 545 P HA 0.001 nan 4.420 nan 0.000 0.236 545 P C 1.323 178.596 177.300 -0.045 0.000 1.177 545 P CA 0.875 63.960 63.100 -0.024 0.000 0.773 545 P CB 0.181 31.876 31.700 -0.008 0.000 0.878 546 L N -1.220 119.948 121.223 -0.091 0.000 2.072 546 L HA 0.037 4.380 4.340 0.005 0.000 0.205 546 L C 2.518 179.375 176.870 -0.021 0.000 1.079 546 L CA 1.458 56.249 54.840 -0.082 0.000 0.752 546 L CB -0.746 41.246 42.059 -0.112 0.000 0.906 546 L HN -0.097 nan 8.230 nan 0.000 0.436 547 M N -0.654 118.941 119.600 -0.008 0.000 2.383 547 M HA 0.265 4.748 4.480 0.005 0.000 0.247 547 M C 0.670 176.981 176.300 0.018 0.000 1.117 547 M CA -0.036 55.270 55.300 0.011 0.000 0.995 547 M CB 0.477 33.088 32.600 0.018 0.000 1.480 547 M HN 0.246 nan 8.290 nan 0.000 0.485 548 A N 1.414 124.242 122.820 0.013 0.000 2.519 548 A HA 0.013 4.336 4.320 0.005 0.000 0.297 548 A C 0.149 177.750 177.584 0.030 0.000 1.472 548 A CA 0.726 52.775 52.037 0.020 0.000 0.739 548 A CB -1.877 17.137 19.000 0.023 0.000 1.096 548 A HN 0.675 nan 8.150 nan 0.000 0.414 549 A N -0.700 122.137 122.820 0.029 0.000 2.539 549 A HA 0.900 5.223 4.320 0.005 0.000 0.296 549 A C -0.320 177.286 177.584 0.038 0.000 1.073 549 A CA 0.084 52.146 52.037 0.042 0.000 0.700 549 A CB 1.879 20.901 19.000 0.038 0.000 1.296 549 A HN 1.913 nan 8.150 nan 0.000 0.405 550 V N 0.977 120.926 119.914 0.058 0.000 2.656 550 V HA 0.816 4.939 4.120 0.005 0.000 0.307 550 V C -0.176 175.934 176.094 0.027 0.000 1.051 550 V CA 0.375 62.703 62.300 0.046 0.000 0.893 550 V CB 2.165 34.020 31.823 0.054 0.000 0.999 550 V HN 1.473 nan 8.190 nan 0.000 0.426 551 T N 4.942 119.443 114.554 -0.088 0.000 2.797 551 T HA 0.557 4.910 4.350 0.005 0.000 0.279 551 T C -1.318 173.257 174.700 -0.209 0.000 0.991 551 T CA -0.381 61.542 62.100 -0.294 0.000 0.979 551 T CB 1.142 69.577 68.868 -0.722 0.000 0.943 551 T HN 0.685 nan 8.240 nan 0.000 0.444 552 Y N 4.746 124.874 120.300 -0.287 0.000 2.331 552 Y HA 0.650 5.203 4.550 0.005 0.000 0.338 552 Y C -0.847 174.903 175.900 -0.251 0.000 0.992 552 Y CA -2.155 55.851 58.100 -0.157 0.000 1.121 552 Y CB 0.922 39.398 38.460 0.026 0.000 1.184 552 Y HN 0.700 nan 8.280 nan 0.000 0.469 553 I N 6.969 127.267 120.570 -0.453 0.000 2.354 553 I HA 0.205 4.378 4.170 0.005 0.000 0.286 553 I C -0.480 175.255 176.117 -0.636 0.000 1.007 553 I CA -0.805 60.249 61.300 -0.411 0.000 1.167 553 I CB 0.972 38.871 38.000 -0.169 0.000 1.320 553 I HN 0.637 nan 8.210 nan 0.000 0.458 554 D N 3.928 123.956 120.400 -0.620 0.000 2.440 554 D HA 0.101 4.744 4.640 0.005 0.000 0.269 554 D C 0.744 176.919 176.300 -0.209 0.000 1.249 554 D CA -0.351 53.316 54.000 -0.555 0.000 1.055 554 D CB 0.663 41.247 40.800 -0.361 0.000 1.104 554 D HN 0.467 nan 8.370 nan 0.000 0.561 555 E N -0.945 119.193 120.200 -0.102 0.000 2.150 555 E HA -0.126 4.227 4.350 0.005 0.000 0.193 555 E C 1.464 178.054 176.600 -0.016 0.000 0.985 555 E CA 0.955 57.351 56.400 -0.006 0.000 0.814 555 E CB -0.146 29.571 29.700 0.029 0.000 0.752 555 E HN 0.405 nan 8.360 nan 0.000 0.466 556 K N 0.373 120.751 120.400 -0.036 0.000 2.525 556 K HA 0.109 4.432 4.320 0.005 0.000 0.192 556 K C 0.084 176.665 176.600 -0.031 0.000 1.029 556 K CA 0.162 56.432 56.287 -0.028 0.000 1.029 556 K CB 0.134 32.621 32.500 -0.022 0.000 0.814 556 K HN -0.013 nan 8.250 nan 0.000 0.503 557 R N 0.773 121.247 120.500 -0.043 0.000 3.776 557 R HA -0.148 4.195 4.340 0.005 0.000 0.312 557 R C -0.724 175.573 176.300 -0.005 0.000 1.181 557 R CA 0.577 56.663 56.100 -0.024 0.000 0.836 557 R CB -2.056 28.239 30.300 -0.009 0.000 1.324 557 R HN 0.331 nan 8.270 nan 0.000 0.501 558 D N -0.375 120.011 120.400 -0.022 0.000 2.294 558 D HA 0.385 5.028 4.640 0.005 0.000 0.250 558 D C -0.773 175.541 176.300 0.024 0.000 1.058 558 D CA -0.054 53.955 54.000 0.015 0.000 0.950 558 D CB 0.812 41.614 40.800 0.004 0.000 1.158 558 D HN -0.061 nan 8.370 nan 0.000 0.453 559 F N 1.717 121.590 119.950 -0.129 0.000 2.518 559 F HA 0.408 4.938 4.527 0.005 0.000 0.323 559 F C -0.673 175.033 175.800 -0.156 0.000 1.129 559 F CA -0.693 57.211 58.000 -0.160 0.000 0.920 559 F CB 1.024 39.913 39.000 -0.183 0.000 1.160 559 F HN 0.162 nan 8.300 nan 0.000 0.440 560 R N 3.837 124.156 120.500 -0.301 0.000 2.621 560 R HA 0.460 4.803 4.340 0.005 0.000 0.284 560 R C -1.442 174.489 176.300 -0.616 0.000 0.998 560 R CA -1.020 54.845 56.100 -0.392 0.000 0.895 560 R CB 2.050 32.082 30.300 -0.447 0.000 1.195 560 R HN 0.506 nan 8.270 nan 0.000 0.450 561 T N 2.882 117.120 114.554 -0.527 0.000 2.771 561 T HA 0.469 4.822 4.350 0.005 0.000 0.281 561 T C -0.995 173.448 174.700 -0.428 0.000 0.982 561 T CA -0.307 61.571 62.100 -0.371 0.000 0.978 561 T CB 0.363 69.152 68.868 -0.131 0.000 0.930 561 T HN 0.308 nan 8.240 nan 0.000 0.447 562 Y N 1.355 121.634 120.300 -0.034 0.000 2.446 562 Y HA 0.511 5.063 4.550 0.004 0.000 0.345 562 Y C 0.754 176.652 175.900 -0.002 0.000 0.984 562 Y CA -1.510 56.584 58.100 -0.011 0.000 1.058 562 Y CB 1.217 39.667 38.460 -0.017 0.000 1.220 562 Y HN 0.229 nan 8.280 nan 0.000 0.455 563 R N 2.923 123.527 120.500 0.174 0.000 2.389 563 R HA 0.174 4.517 4.340 0.005 0.000 0.295 563 R C 0.700 177.063 176.300 0.105 0.000 1.075 563 R CA -0.086 56.081 56.100 0.112 0.000 1.005 563 R CB 0.748 31.105 30.300 0.095 0.000 0.987 563 R HN 0.896 nan 8.270 nan 0.000 0.452 564 L N 1.568 122.830 121.223 0.064 0.000 2.093 564 L HA -0.226 4.117 4.340 0.005 0.000 0.208 564 L C 2.379 179.261 176.870 0.020 0.000 1.085 564 L CA 1.712 56.571 54.840 0.032 0.000 0.755 564 L CB -0.413 41.658 42.059 0.019 0.000 0.904 564 L HN 0.691 nan 8.230 nan 0.000 0.435 565 S N -0.006 115.709 115.700 0.025 0.000 2.400 565 S HA -0.166 4.308 4.470 0.005 0.000 0.232 565 S C 1.890 176.495 174.600 0.007 0.000 1.025 565 S CA 1.032 59.237 58.200 0.010 0.000 0.993 565 S CB -0.612 62.595 63.200 0.012 0.000 0.808 565 S HN 0.386 nan 8.310 nan 0.000 0.478 566 L N 0.314 121.570 121.223 0.055 0.000 2.179 566 L HA 0.160 4.503 4.340 0.005 0.000 0.208 566 L C 2.481 179.432 176.870 0.135 0.000 1.096 566 L CA 0.558 55.467 54.840 0.115 0.000 0.779 566 L CB -0.469 41.727 42.059 0.229 0.000 0.922 566 L HN 0.294 nan 8.230 nan 0.000 0.443 567 L N -0.404 120.861 121.223 0.070 0.000 2.093 567 L HA -0.190 4.153 4.340 0.005 0.000 0.208 567 L C 2.512 179.369 176.870 -0.020 0.000 1.085 567 L CA 1.184 56.025 54.840 0.002 0.000 0.755 567 L CB -0.396 41.611 42.059 -0.087 0.000 0.904 567 L HN 0.279 nan 8.230 nan 0.000 0.435 568 E N -0.141 120.040 120.200 -0.032 0.000 2.058 568 E HA -0.297 4.057 4.350 0.005 0.000 0.194 568 E C 2.041 178.595 176.600 -0.076 0.000 0.997 568 E CA 1.640 58.008 56.400 -0.055 0.000 0.801 568 E CB 0.058 29.726 29.700 -0.053 0.000 0.746 568 E HN 0.358 nan 8.360 nan 0.000 0.450 569 E N -0.260 119.870 120.200 -0.115 0.000 2.076 569 E HA -0.115 4.239 4.350 0.005 0.000 0.190 569 E C 1.259 177.710 176.600 -0.249 0.000 0.979 569 E CA 1.184 57.437 56.400 -0.245 0.000 0.807 569 E CB -0.022 29.422 29.700 -0.427 0.000 0.761 569 E HN 0.350 nan 8.360 nan 0.000 0.454 570 Y N -0.822 119.463 120.300 -0.026 0.000 2.481 570 Y HA 0.340 4.891 4.550 0.002 0.000 0.258 570 Y C 1.023 176.897 175.900 -0.043 0.000 1.103 570 Y CA -0.045 58.040 58.100 -0.025 0.000 1.287 570 Y CB 1.149 39.602 38.460 -0.011 0.000 1.108 570 Y HN 0.199 nan 8.280 nan 0.000 0.529 571 G N 0.335 109.178 108.800 0.073 0.000 2.796 571 G HA2 -0.112 3.851 3.960 0.005 0.000 0.571 571 G HA3 -0.112 3.851 3.960 0.005 0.000 0.571 571 G C -0.748 174.122 174.900 -0.050 0.000 1.370 571 G CA -0.942 44.155 45.100 -0.004 0.000 0.856 571 G HN 0.723 nan 8.290 nan 0.000 0.538 572 C N -2.551 116.693 119.300 -0.093 0.000 3.311 572 C HA 0.731 5.194 4.460 0.005 0.000 0.325 572 C C 1.082 176.001 174.990 -0.120 0.000 1.352 572 C CA -0.460 58.470 59.018 -0.146 0.000 1.308 572 C CB 0.942 28.528 27.740 -0.257 0.000 1.619 572 C HN 2.251 nan 8.230 nan 0.000 0.469 573 C N 2.594 121.824 119.300 -0.117 0.000 1.416 573 C HA -0.088 4.375 4.460 0.005 0.000 0.464 573 C C 2.227 177.150 174.990 -0.112 0.000 1.427 573 C CA 1.174 60.130 59.018 -0.104 0.000 1.718 573 C CB -1.049 26.608 27.740 -0.138 0.000 3.081 573 C HN 1.106 nan 8.230 nan 0.000 0.537 574 K N 1.898 122.248 120.400 -0.083 0.000 2.032 574 K HA -0.165 4.158 4.320 0.005 0.000 0.209 574 K C 2.061 178.592 176.600 -0.114 0.000 1.048 574 K CA 1.713 57.949 56.287 -0.084 0.000 0.927 574 K CB -0.042 32.421 32.500 -0.060 0.000 0.712 574 K HN 0.691 nan 8.250 nan 0.000 0.441 575 E N 0.812 120.943 120.200 -0.114 0.000 2.023 575 E HA -0.206 4.147 4.350 0.005 0.000 0.196 575 E C 2.079 178.515 176.600 -0.274 0.000 1.003 575 E CA 1.101 57.414 56.400 -0.146 0.000 0.809 575 E CB -0.271 29.393 29.700 -0.059 0.000 0.755 575 E HN 0.125 nan 8.360 nan 0.000 0.449 576 L N 0.906 121.907 121.223 -0.369 0.000 2.083 576 L HA -0.083 4.260 4.340 0.005 0.000 0.209 576 L C 2.204 178.867 176.870 -0.345 0.000 1.083 576 L CA 2.068 56.570 54.840 -0.564 0.000 0.752 576 L CB -0.747 40.949 42.059 -0.605 0.000 0.899 576 L HN 0.048 nan 8.230 nan 0.000 0.433 577 A N -0.700 121.977 122.820 -0.238 0.000 1.883 577 A HA -0.247 4.076 4.320 0.005 0.000 0.217 577 A C 2.427 179.935 177.584 -0.127 0.000 1.186 577 A CA 2.376 54.316 52.037 -0.162 0.000 0.624 577 A CB -1.151 17.774 19.000 -0.125 0.000 0.822 577 A HN 0.662 nan 8.150 nan 0.000 0.444 578 S N 0.004 115.625 115.700 -0.131 0.000 2.368 578 S HA -0.180 4.293 4.470 0.005 0.000 0.224 578 S C 1.960 176.517 174.600 -0.071 0.000 1.029 578 S CA 1.179 59.325 58.200 -0.090 0.000 0.988 578 S CB -0.471 62.665 63.200 -0.107 0.000 0.838 578 S HN 0.609 nan 8.310 nan 0.000 0.462 579 R N 1.004 121.401 120.500 -0.171 0.000 2.127 579 R HA 0.087 4.431 4.340 0.005 0.000 0.238 579 R C 2.205 178.536 176.300 0.051 0.000 1.134 579 R CA 1.375 57.409 56.100 -0.110 0.000 0.975 579 R CB -0.637 29.495 30.300 -0.280 0.000 0.865 579 R HN 0.419 nan 8.270 nan 0.000 0.447 580 L N -0.391 120.807 121.223 -0.042 0.000 2.217 580 L HA -0.073 4.270 4.340 0.005 0.000 0.211 580 L C 2.555 179.438 176.870 0.023 0.000 1.107 580 L CA 0.957 55.789 54.840 -0.013 0.000 0.783 580 L CB -0.266 41.749 42.059 -0.072 0.000 0.919 580 L HN 0.110 nan 8.230 nan 0.000 0.442 581 R N -0.841 119.673 120.500 0.023 0.000 2.062 581 R HA -0.206 4.137 4.340 0.005 0.000 0.231 581 R C 2.367 178.719 176.300 0.087 0.000 1.136 581 R CA 1.816 57.937 56.100 0.035 0.000 0.948 581 R CB -0.433 29.882 30.300 0.024 0.000 0.845 581 R HN 0.216 nan 8.270 nan 0.000 0.430 582 Y N 0.808 121.125 120.300 0.028 0.000 2.128 582 Y HA -0.260 4.293 4.550 0.005 0.000 0.284 582 Y C 2.178 178.123 175.900 0.075 0.000 1.154 582 Y CA 1.614 59.762 58.100 0.080 0.000 1.149 582 Y CB -0.320 38.242 38.460 0.169 0.000 0.976 582 Y HN 0.127 nan 8.280 nan 0.000 0.505 583 A N 0.617 123.577 122.820 0.235 0.000 1.940 583 A HA -0.243 4.080 4.320 0.005 0.000 0.219 583 A C 2.378 179.968 177.584 0.010 0.000 1.176 583 A CA 1.838 53.946 52.037 0.119 0.000 0.631 583 A CB -0.766 18.297 19.000 0.105 0.000 0.814 583 A HN 0.474 nan 8.150 nan 0.000 0.446 584 R N 0.047 120.548 120.500 0.001 0.000 2.075 584 R HA -0.118 4.226 4.340 0.005 0.000 0.232 584 R C 2.156 178.429 176.300 -0.045 0.000 1.126 584 R CA 2.248 58.340 56.100 -0.013 0.000 0.963 584 R CB -0.932 29.370 30.300 0.004 0.000 0.858 584 R HN 0.635 nan 8.270 nan 0.000 0.435 585 T N -0.529 113.969 114.554 -0.093 0.000 2.867 585 T HA -0.077 4.276 4.350 0.005 0.000 0.268 585 T C 2.014 176.633 174.700 -0.135 0.000 1.057 585 T CA 0.855 62.875 62.100 -0.132 0.000 1.136 585 T CB -0.085 68.671 68.868 -0.187 0.000 0.874 585 T HN 0.031 nan 8.240 nan 0.000 0.466 586 M N 1.225 120.736 119.600 -0.148 0.000 2.175 586 M HA 0.063 4.546 4.480 0.005 0.000 0.264 586 M C 2.436 178.763 176.300 0.046 0.000 1.063 586 M CA 0.771 56.071 55.300 -0.001 0.000 1.119 586 M CB -1.334 31.253 32.600 -0.021 0.000 1.377 586 M HN 0.199 nan 8.290 nan 0.000 0.415 587 V N 0.332 120.237 119.914 -0.016 0.000 2.515 587 V HA -0.222 3.902 4.120 0.005 0.000 0.250 587 V C 1.964 178.043 176.094 -0.025 0.000 1.058 587 V CA 1.490 63.773 62.300 -0.028 0.000 1.064 587 V CB -0.694 31.105 31.823 -0.041 0.000 0.675 587 V HN 0.317 nan 8.190 nan 0.000 0.461 588 D N 0.277 120.657 120.400 -0.034 0.000 2.097 588 D HA -0.158 4.485 4.640 0.005 0.000 0.195 588 D C 2.250 178.514 176.300 -0.059 0.000 0.989 588 D CA 1.255 55.228 54.000 -0.045 0.000 0.827 588 D CB -0.143 40.625 40.800 -0.054 0.000 0.966 588 D HN 0.364 nan 8.370 nan 0.000 0.456 589 K N 0.200 120.554 120.400 -0.076 0.000 2.044 589 K HA -0.119 4.204 4.320 0.005 0.000 0.210 589 K C 2.300 178.832 176.600 -0.113 0.000 1.049 589 K CA 0.776 56.971 56.287 -0.154 0.000 0.927 589 K CB -0.226 32.103 32.500 -0.286 0.000 0.713 589 K HN 0.123 nan 8.250 nan 0.000 0.443 590 L N 0.512 121.742 121.223 0.013 0.000 2.083 590 L HA -0.214 4.129 4.340 0.005 0.000 0.209 590 L C 2.369 179.251 176.870 0.020 0.000 1.083 590 L CA 0.812 55.690 54.840 0.064 0.000 0.752 590 L CB -0.268 41.837 42.059 0.078 0.000 0.899 590 L HN 0.206 nan 8.230 nan 0.000 0.433 591 L N -0.510 120.707 121.223 -0.009 0.000 2.072 591 L HA -0.194 4.149 4.340 0.005 0.000 0.205 591 L C 2.865 179.720 176.870 -0.024 0.000 1.079 591 L CA 1.519 56.352 54.840 -0.012 0.000 0.752 591 L CB -0.277 41.768 42.059 -0.023 0.000 0.906 591 L HN 0.363 nan 8.230 nan 0.000 0.436 592 S N -2.100 113.573 115.700 -0.046 0.000 2.392 592 S HA -0.171 4.302 4.470 0.005 0.000 0.232 592 S C 1.242 175.814 174.600 -0.046 0.000 1.041 592 S CA 1.318 59.485 58.200 -0.054 0.000 1.026 592 S CB -0.443 62.709 63.200 -0.080 0.000 0.845 592 S HN 0.409 nan 8.310 nan 0.000 0.465 593 S N 0.000 115.675 115.700 -0.042 0.000 2.498 593 S HA 0.000 4.473 4.470 0.005 0.000 0.327 593 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 593 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 593 S HN 0.000 nan 8.310 nan 0.000 0.517