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 3k54_1_A DATA FIRST_RESID 392 DATA SEQUENCE YGSWEIDPKD LTFLKELGTG QFGVVKYGKW RGQYDVAIKM IKEXXXXXXX DATA SEQUENCE FIEEAKVMMN LSHEKLVQLY GVCTKQRPIF IITEYMANGC LLNYLREMRH DATA SEQUENCE RFQTQQLLEM CKDVCEAMEY LESKQFLHRD LAARNCLVND QGVVKVSDFG DATA SEQUENCE XXXXXXXXXX XXXXXXXFPV RWSPPEVLMY SKFSSKSDIW AFGVLMWEIY DATA SEQUENCE SLGKMPYERF TNSETAEHIA QGLRLYRPHL ASEKVYTIMY SCWHEKADER DATA SEQUENCE PTFKILLSNI LDVMDEE 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 392 Y HA 0.000 nan 4.550 nan 0.000 0.201 392 Y C 0.000 176.035 175.900 0.225 0.000 1.272 392 Y CA 0.000 58.215 58.100 0.191 0.000 1.940 392 Y CB 0.000 38.598 38.460 0.231 0.000 1.050 393 G N 1.398 110.345 108.800 0.246 0.000 2.602 393 G HA2 -0.414 3.525 3.960 -0.034 0.000 0.306 393 G HA3 -0.414 3.525 3.960 -0.034 0.000 0.306 393 G C 1.343 176.313 174.900 0.117 0.000 1.301 393 G CA 1.007 46.200 45.100 0.155 0.000 0.974 393 G HN 0.998 nan 8.290 nan 0.000 0.547 394 S N -0.901 114.794 115.700 -0.009 0.000 2.603 394 S HA -0.002 4.448 4.470 -0.034 0.000 0.229 394 S C 1.630 176.189 174.600 -0.069 0.000 0.972 394 S CA 1.503 59.657 58.200 -0.076 0.000 0.935 394 S CB -0.301 62.791 63.200 -0.179 0.000 0.769 394 S HN 0.612 nan 8.310 nan 0.000 0.536 395 W N 1.707 123.065 121.300 0.096 0.000 2.584 395 W HA 0.291 4.928 4.660 -0.038 0.000 0.264 395 W C 1.027 177.580 176.519 0.056 0.000 1.264 395 W CA -0.385 56.996 57.345 0.059 0.000 1.306 395 W CB -0.013 29.470 29.460 0.038 0.000 1.110 395 W HN 0.218 nan 8.180 nan 0.000 0.606 396 E N 1.458 121.847 120.200 0.316 0.000 2.299 396 E HA 0.166 4.496 4.350 -0.034 0.000 0.272 396 E C -0.583 176.122 176.600 0.176 0.000 1.043 396 E CA 0.216 56.754 56.400 0.230 0.000 0.895 396 E CB 0.059 29.890 29.700 0.217 0.000 1.011 396 E HN 0.042 nan 8.360 nan 0.000 0.432 397 I N 3.548 124.201 120.570 0.139 0.000 2.392 397 I HA 0.127 4.276 4.170 -0.034 0.000 0.295 397 I C 0.147 176.358 176.117 0.157 0.000 0.985 397 I CA -0.782 60.617 61.300 0.165 0.000 1.221 397 I CB 1.363 39.379 38.000 0.027 0.000 1.366 397 I HN 0.469 nan 8.210 nan 0.000 0.467 398 D N 8.638 129.159 120.400 0.202 0.000 2.363 398 D HA 0.072 4.692 4.640 -0.034 0.000 0.263 398 D C -1.606 174.794 176.300 0.166 0.000 1.258 398 D CA -1.684 52.406 54.000 0.150 0.000 0.907 398 D CB 1.470 42.353 40.800 0.139 0.000 1.107 398 D HN 0.202 nan 8.370 nan 0.000 0.495 399 P HA -0.191 nan 4.420 nan 0.000 0.216 399 P C 1.024 178.439 177.300 0.193 0.000 1.150 399 P CA 1.515 64.702 63.100 0.144 0.000 0.843 399 P CB -0.053 31.658 31.700 0.019 0.000 0.787 400 K N -0.784 119.700 120.400 0.140 0.000 2.555 400 K HA -0.065 4.235 4.320 -0.034 0.000 0.193 400 K C 0.469 177.148 176.600 0.132 0.000 1.032 400 K CA 0.982 57.347 56.287 0.131 0.000 1.004 400 K CB -0.527 32.026 32.500 0.087 0.000 0.804 400 K HN -0.013 nan 8.250 nan 0.000 0.496 401 D N 0.994 121.499 120.400 0.175 0.000 2.328 401 D HA 0.140 4.759 4.640 -0.034 0.000 0.221 401 D C -0.160 176.293 176.300 0.255 0.000 1.072 401 D CA 0.257 54.371 54.000 0.190 0.000 0.850 401 D CB 0.199 41.140 40.800 0.235 0.000 0.922 401 D HN 0.230 nan 8.370 nan 0.000 0.516 402 L N 0.427 121.775 121.223 0.209 0.000 2.329 402 L HA 0.390 4.710 4.340 -0.034 0.000 0.279 402 L C 0.369 177.265 176.870 0.044 0.000 1.014 402 L CA -0.526 54.367 54.840 0.089 0.000 0.814 402 L CB 1.986 44.046 42.059 0.002 0.000 1.257 402 L HN -0.162 nan 8.230 nan 0.000 0.424 403 T N -1.300 113.198 114.554 -0.093 0.000 2.887 403 T HA 0.659 4.989 4.350 -0.034 0.000 0.288 403 T C -0.688 173.882 174.700 -0.218 0.000 1.021 403 T CA -0.585 61.507 62.100 -0.012 0.000 1.000 403 T CB 1.313 70.173 68.868 -0.013 0.000 1.034 403 T HN 0.173 nan 8.240 nan 0.000 0.467 404 F N 1.855 121.753 119.950 -0.087 0.000 2.402 404 F HA 0.478 4.991 4.527 -0.024 0.000 0.355 404 F C 0.649 176.381 175.800 -0.112 0.000 1.123 404 F CA -1.130 56.791 58.000 -0.132 0.000 1.021 404 F CB 1.445 40.386 39.000 -0.100 0.000 1.160 404 F HN 0.362 nan 8.300 nan 0.000 0.451 405 L N 2.293 123.490 121.223 -0.044 0.000 2.463 405 L HA 0.272 4.591 4.340 -0.034 0.000 0.219 405 L C 0.199 177.148 176.870 0.132 0.000 1.088 405 L CA 0.659 55.518 54.840 0.032 0.000 0.849 405 L CB 0.040 42.103 42.059 0.006 0.000 1.012 405 L HN 0.509 nan 8.230 nan 0.000 0.468 406 K N -0.911 119.575 120.400 0.144 0.000 2.610 406 K HA 0.263 4.563 4.320 -0.034 0.000 0.278 406 K C -1.244 175.414 176.600 0.097 0.000 0.964 406 K CA -0.589 55.776 56.287 0.130 0.000 0.859 406 K CB 1.440 34.032 32.500 0.153 0.000 1.434 406 K HN -0.190 nan 8.250 nan 0.000 0.410 407 E N 1.897 122.133 120.200 0.062 0.000 2.313 407 E HA 0.235 4.565 4.350 -0.034 0.000 0.272 407 E C -0.300 176.315 176.600 0.024 0.000 1.038 407 E CA -0.321 56.099 56.400 0.033 0.000 0.863 407 E CB 0.955 30.668 29.700 0.021 0.000 1.060 407 E HN 0.382 nan 8.360 nan 0.000 0.402 408 L N 1.521 122.733 121.223 -0.018 0.000 2.600 408 L HA 0.461 4.781 4.340 -0.034 0.000 0.213 408 L C 0.561 177.374 176.870 -0.095 0.000 1.045 408 L CA 0.878 55.691 54.840 -0.043 0.000 0.863 408 L CB 0.679 42.704 42.059 -0.056 0.000 1.189 408 L HN 0.615 nan 8.230 nan 0.000 0.484 409 G N -2.203 106.492 108.800 -0.174 0.000 2.559 409 G HA2 0.446 4.386 3.960 -0.034 0.000 0.291 409 G HA3 0.446 4.386 3.960 -0.034 0.000 0.291 409 G C -0.261 174.665 174.900 0.044 0.000 1.424 409 G CA 0.497 45.547 45.100 -0.083 0.000 0.786 409 G HN -0.069 nan 8.290 nan 0.000 0.485 410 T N -4.247 110.513 114.554 0.343 0.000 3.147 410 T HA 0.218 4.548 4.350 -0.034 0.000 0.275 410 T C 1.688 176.596 174.700 0.346 0.000 0.879 410 T CA 1.410 63.718 62.100 0.347 0.000 0.863 410 T CB 0.480 69.441 68.868 0.156 0.000 1.236 410 T HN 1.417 nan 8.240 nan 0.000 0.582 411 G N 0.598 109.587 108.800 0.315 0.000 3.088 411 G HA2 0.263 4.203 3.960 -0.034 0.000 0.212 411 G HA3 0.263 4.203 3.960 -0.034 0.000 0.212 411 G C 0.791 175.496 174.900 -0.324 0.000 1.173 411 G CA 0.206 45.312 45.100 0.010 0.000 0.779 411 G HN 0.444 nan 8.290 nan 0.000 0.540 412 Q N -1.069 118.196 119.800 -0.892 0.000 1.858 412 Q HA 0.148 4.468 4.340 -0.034 0.000 0.190 412 Q C -0.423 174.929 176.000 -1.080 0.000 0.817 412 Q CA -0.062 55.085 55.803 -1.093 0.000 0.910 412 Q CB 0.269 28.303 28.738 -1.172 0.000 1.248 412 Q HN 0.408 nan 8.270 nan 0.000 0.397 413 F N -1.815 118.135 119.950 0.000 0.000 1.796 413 F HA 0.567 5.074 4.527 -0.033 0.000 0.233 413 F C 0.766 176.566 175.800 0.001 0.000 1.242 413 F CA 0.133 58.131 58.000 -0.004 0.000 1.308 413 F CB -0.105 38.892 39.000 -0.006 0.000 1.920 413 F HN -0.031 nan 8.300 nan 0.000 0.237 414 G N 1.448 110.440 108.800 0.319 0.000 3.326 414 G HA2 0.284 4.224 3.960 -0.034 0.000 0.681 414 G HA3 0.284 4.224 3.960 -0.034 0.000 0.681 414 G C -0.788 174.183 174.900 0.119 0.000 1.255 414 G CA -0.830 44.369 45.100 0.165 0.000 0.976 414 G HN 0.957 nan 8.290 nan 0.000 0.563 415 V N -0.265 119.685 119.914 0.059 0.000 2.996 415 V HA 0.074 4.174 4.120 -0.034 0.000 0.289 415 V C 1.228 177.262 176.094 -0.101 0.000 1.171 415 V CA 0.284 62.573 62.300 -0.019 0.000 1.298 415 V CB -0.483 31.325 31.823 -0.026 0.000 0.803 415 V HN 1.201 nan 8.190 nan 0.000 0.448 416 V N 5.831 125.609 119.914 -0.227 0.000 2.427 416 V HA 0.504 4.603 4.120 -0.034 0.000 0.286 416 V C 0.334 176.335 176.094 -0.155 0.000 1.034 416 V CA -0.658 61.485 62.300 -0.261 0.000 0.893 416 V CB 1.454 32.981 31.823 -0.493 0.000 0.982 416 V HN 0.913 nan 8.190 nan 0.000 0.452 417 K N 2.961 123.306 120.400 -0.092 0.000 2.371 417 K HA 0.440 4.740 4.320 -0.034 0.000 0.251 417 K C -1.312 175.258 176.600 -0.049 0.000 0.934 417 K CA -0.921 55.354 56.287 -0.021 0.000 0.798 417 K CB 2.689 35.249 32.500 0.099 0.000 1.204 417 K HN 0.664 nan 8.250 nan 0.000 0.427 418 Y N 0.958 121.160 120.300 -0.163 0.000 2.377 418 Y HA 0.401 4.927 4.550 -0.040 0.000 0.330 418 Y C 0.089 175.831 175.900 -0.264 0.000 1.108 418 Y CA 0.572 58.468 58.100 -0.339 0.000 1.308 418 Y CB 0.740 38.895 38.460 -0.510 0.000 1.216 418 Y HN 0.716 nan 8.280 nan 0.000 0.518 419 G N 5.129 113.285 108.800 -1.074 0.000 2.749 419 G HA2 0.474 4.414 3.960 -0.034 0.000 0.300 419 G HA3 0.474 4.414 3.960 -0.034 0.000 0.300 419 G C -1.770 172.661 174.900 -0.781 0.000 1.352 419 G CA -1.217 43.334 45.100 -0.915 0.000 0.789 419 G HN 0.422 nan 8.290 nan 0.000 0.509 420 K N -0.682 119.465 120.400 -0.422 0.000 2.318 420 K HA 0.393 4.693 4.320 -0.034 0.000 0.249 420 K C -1.861 174.774 176.600 0.058 0.000 0.942 420 K CA -0.625 55.573 56.287 -0.148 0.000 0.808 420 K CB 3.093 35.524 32.500 -0.115 0.000 1.189 420 K HN 0.483 nan 8.250 nan 0.000 0.428 421 W N 2.843 124.149 121.300 0.010 0.000 2.475 421 W HA 0.266 4.869 4.660 -0.096 0.000 0.317 421 W C 0.029 176.652 176.519 0.174 0.000 1.046 421 W CA -0.846 56.554 57.345 0.090 0.000 1.215 421 W CB 0.581 30.134 29.460 0.156 0.000 1.335 421 W HN 0.740 nan 8.180 nan 0.000 0.471 422 R N 4.152 124.577 120.500 -0.124 0.000 3.641 422 R HA -0.206 4.114 4.340 -0.034 0.000 0.286 422 R C 1.279 177.485 176.300 -0.156 0.000 1.153 422 R CA 1.132 57.089 56.100 -0.238 0.000 0.775 422 R CB -1.725 28.302 30.300 -0.455 0.000 1.215 422 R HN 1.320 nan 8.270 nan 0.000 0.474 423 G N -0.650 108.102 108.800 -0.080 0.000 2.205 423 G HA2 -0.419 3.520 3.960 -0.034 0.000 0.269 423 G HA3 -0.419 3.520 3.960 -0.034 0.000 0.269 423 G C 0.686 175.496 174.900 -0.150 0.000 0.977 423 G CA 1.293 46.338 45.100 -0.092 0.000 0.652 423 G HN 0.572 nan 8.290 nan 0.000 0.539 424 Q N -1.875 117.768 119.800 -0.262 0.000 2.532 424 Q HA 0.273 4.593 4.340 -0.034 0.000 0.247 424 Q C 0.021 175.751 176.000 -0.451 0.000 0.872 424 Q CA 0.174 55.693 55.803 -0.473 0.000 0.963 424 Q CB 0.642 28.889 28.738 -0.819 0.000 1.159 424 Q HN 0.589 nan 8.270 nan 0.000 0.598 425 Y N 1.758 122.084 120.300 0.042 0.000 2.320 425 Y HA 0.226 4.758 4.550 -0.031 0.000 0.334 425 Y C -0.183 175.843 175.900 0.210 0.000 1.055 425 Y CA -1.210 56.993 58.100 0.170 0.000 1.143 425 Y CB 0.694 39.318 38.460 0.272 0.000 1.193 425 Y HN -0.107 nan 8.280 nan 0.000 0.477 426 D N 3.380 124.000 120.400 0.366 0.000 2.390 426 D HA 0.313 4.932 4.640 -0.034 0.000 0.249 426 D C -0.230 176.279 176.300 0.349 0.000 1.144 426 D CA 0.259 54.445 54.000 0.309 0.000 0.880 426 D CB 1.522 42.594 40.800 0.452 0.000 1.182 426 D HN 0.428 nan 8.370 nan 0.000 0.451 427 V N -1.577 118.416 119.914 0.132 0.000 3.078 427 V HA 0.881 4.980 4.120 -0.034 0.000 0.311 427 V C -0.684 175.416 176.094 0.010 0.000 1.138 427 V CA -1.184 61.175 62.300 0.098 0.000 1.007 427 V CB 1.757 33.614 31.823 0.056 0.000 1.045 427 V HN 0.549 nan 8.190 nan 0.000 0.432 428 A N 2.827 125.673 122.820 0.043 0.000 2.324 428 A HA 0.933 5.233 4.320 -0.034 0.000 0.330 428 A C -0.620 176.886 177.584 -0.130 0.000 1.165 428 A CA -0.724 51.324 52.037 0.018 0.000 0.813 428 A CB 0.759 19.822 19.000 0.105 0.000 1.197 428 A HN 0.949 nan 8.150 nan 0.000 0.484 429 I N 1.641 122.101 120.570 -0.184 0.000 2.439 429 I HA 0.315 4.465 4.170 -0.034 0.000 0.285 429 I C -0.180 175.803 176.117 -0.222 0.000 1.021 429 I CA -0.404 60.738 61.300 -0.263 0.000 1.091 429 I CB 1.956 39.688 38.000 -0.447 0.000 1.242 429 I HN 0.684 nan 8.210 nan 0.000 0.439 430 K N 7.724 128.021 120.400 -0.171 0.000 2.281 430 K HA 0.586 4.885 4.320 -0.034 0.000 0.272 430 K C -0.967 175.584 176.600 -0.081 0.000 1.048 430 K CA -0.337 55.887 56.287 -0.105 0.000 0.898 430 K CB 0.811 33.287 32.500 -0.039 0.000 1.128 430 K HN 0.568 nan 8.250 nan 0.000 0.460 431 M N 7.329 126.877 119.600 -0.086 0.000 2.088 431 M HA 0.348 4.808 4.480 -0.034 0.000 0.346 431 M C -0.126 176.209 176.300 0.058 0.000 1.111 431 M CA -0.746 54.555 55.300 0.003 0.000 1.017 431 M CB 0.791 33.358 32.600 -0.056 0.000 1.568 431 M HN 0.526 nan 8.290 nan 0.000 0.445 432 I N 0.963 121.582 120.570 0.081 0.000 3.076 432 I HA 0.821 4.970 4.170 -0.034 0.000 0.313 432 I C -0.777 175.371 176.117 0.051 0.000 1.053 432 I CA -0.918 60.422 61.300 0.066 0.000 1.048 432 I CB 2.028 40.071 38.000 0.071 0.000 1.264 432 I HN 0.709 nan 8.210 nan 0.000 0.498 433 K N 0.893 121.319 120.400 0.043 0.000 2.575 433 K HA 0.426 4.725 4.320 -0.034 0.000 0.279 433 K C -1.372 175.245 176.600 0.028 0.000 0.969 433 K CA -0.799 55.506 56.287 0.030 0.000 0.868 433 K CB 2.526 35.045 32.500 0.032 0.000 1.457 433 K HN 0.767 nan 8.250 nan 0.000 0.426 443 I N 2.015 122.605 120.570 0.033 0.000 2.292 443 I HA -0.359 3.790 4.170 -0.034 0.000 0.255 443 I C 1.714 177.717 176.117 -0.190 0.000 1.078 443 I CA 2.663 63.942 61.300 -0.035 0.000 1.365 443 I CB -0.053 37.973 38.000 0.043 0.000 1.049 443 I HN 0.413 nan 8.210 nan 0.000 0.439 444 E N -1.346 118.718 120.200 -0.226 0.000 2.391 444 E HA -0.043 4.286 4.350 -0.034 0.000 0.206 444 E C 1.837 178.264 176.600 -0.288 0.000 0.851 444 E CA 0.396 56.672 56.400 -0.208 0.000 1.059 444 E CB -0.106 29.528 29.700 -0.109 0.000 1.065 444 E HN 0.593 nan 8.360 nan 0.000 0.512 445 E N 1.652 121.646 120.200 -0.344 0.000 2.017 445 E HA -0.155 4.175 4.350 -0.034 0.000 0.193 445 E C 2.005 178.359 176.600 -0.410 0.000 0.997 445 E CA 1.265 57.469 56.400 -0.326 0.000 0.804 445 E CB 0.030 29.579 29.700 -0.252 0.000 0.757 445 E HN 0.124 nan 8.360 nan 0.000 0.448 446 A N 1.813 124.301 122.820 -0.555 0.000 1.933 446 A HA -0.204 4.095 4.320 -0.034 0.000 0.218 446 A C 2.149 179.405 177.584 -0.547 0.000 1.175 446 A CA 1.682 53.381 52.037 -0.564 0.000 0.628 446 A CB -0.596 18.029 19.000 -0.625 0.000 0.814 446 A HN 0.194 nan 8.150 nan 0.000 0.444 447 K N 0.340 120.443 120.400 -0.495 0.000 2.063 447 K HA -0.126 4.173 4.320 -0.034 0.000 0.208 447 K C 1.849 178.320 176.600 -0.215 0.000 1.048 447 K CA 1.973 58.074 56.287 -0.310 0.000 0.928 447 K CB -0.575 31.803 32.500 -0.204 0.000 0.713 447 K HN 0.269 nan 8.250 nan 0.000 0.442 448 V N 1.811 121.611 119.914 -0.190 0.000 2.261 448 V HA -0.267 3.833 4.120 -0.034 0.000 0.246 448 V C 2.613 178.633 176.094 -0.123 0.000 1.047 448 V CA 2.176 64.412 62.300 -0.108 0.000 1.015 448 V CB -0.411 31.390 31.823 -0.038 0.000 0.642 448 V HN 0.353 nan 8.190 nan 0.000 0.446 449 M N -1.366 118.112 119.600 -0.203 0.000 2.358 449 M HA -0.177 4.282 4.480 -0.034 0.000 0.264 449 M C 2.138 178.279 176.300 -0.266 0.000 1.064 449 M CA 1.693 56.897 55.300 -0.161 0.000 1.093 449 M CB -0.369 32.040 32.600 -0.320 0.000 1.401 449 M HN 0.315 nan 8.290 nan 0.000 0.440 450 M N -0.418 118.930 119.600 -0.421 0.000 2.319 450 M HA -0.144 4.316 4.480 -0.034 0.000 0.265 450 M C 0.937 177.200 176.300 -0.062 0.000 1.068 450 M CA 1.536 56.541 55.300 -0.492 0.000 1.118 450 M CB -0.294 31.937 32.600 -0.615 0.000 1.395 450 M HN 0.312 nan 8.290 nan 0.000 0.435 451 N N -0.592 118.082 118.700 -0.043 0.000 2.280 451 N HA 0.226 4.946 4.740 -0.034 0.000 0.192 451 N C -0.595 174.943 175.510 0.047 0.000 1.109 451 N CA 0.059 53.127 53.050 0.030 0.000 0.855 451 N CB 0.543 39.034 38.487 0.006 0.000 0.974 451 N HN 0.173 nan 8.380 nan 0.000 0.482 452 L N -0.123 121.124 121.223 0.041 0.000 2.365 452 L HA 0.564 4.884 4.340 -0.034 0.000 0.273 452 L C -0.600 176.324 176.870 0.089 0.000 1.000 452 L CA -0.611 54.278 54.840 0.083 0.000 0.819 452 L CB 2.165 44.172 42.059 -0.086 0.000 1.284 452 L HN -0.200 nan 8.230 nan 0.000 0.418 453 S N 1.337 117.071 115.700 0.057 0.000 2.649 453 S HA 0.518 4.967 4.470 -0.034 0.000 0.274 453 S C -1.627 172.749 174.600 -0.373 0.000 1.176 453 S CA -0.543 57.611 58.200 -0.076 0.000 0.988 453 S CB 1.122 64.338 63.200 0.027 0.000 1.071 453 S HN 0.614 nan 8.310 nan 0.000 0.478 454 H N 1.854 120.657 119.070 -0.446 0.000 3.046 454 H HA 0.260 4.800 4.556 -0.027 0.000 0.363 454 H C 0.209 175.377 175.328 -0.267 0.000 1.203 454 H CA -0.453 55.267 56.048 -0.546 0.000 1.169 454 H CB 1.638 30.895 29.762 -0.842 0.000 1.851 454 H HN 0.662 nan 8.280 nan 0.000 0.546 455 E N 1.623 121.498 120.200 -0.541 0.000 2.267 455 E HA -0.164 4.166 4.350 -0.034 0.000 0.197 455 E C 0.511 177.116 176.600 0.008 0.000 0.998 455 E CA 1.026 57.306 56.400 -0.199 0.000 0.830 455 E CB 0.363 29.935 29.700 -0.213 0.000 0.751 455 E HN 0.173 nan 8.360 nan 0.000 0.491 456 K N 0.096 120.645 120.400 0.248 0.000 2.399 456 K HA 0.261 4.561 4.320 -0.034 0.000 0.204 456 K C -0.557 176.058 176.600 0.024 0.000 1.023 456 K CA 0.003 56.364 56.287 0.124 0.000 1.127 456 K CB 0.585 33.157 32.500 0.119 0.000 0.856 456 K HN -0.037 nan 8.250 nan 0.000 0.514 457 L N 0.771 121.992 121.223 -0.002 0.000 2.329 457 L HA 0.393 4.713 4.340 -0.034 0.000 0.279 457 L C -0.354 176.564 176.870 0.080 0.000 1.014 457 L CA -1.359 53.453 54.840 -0.047 0.000 0.814 457 L CB 1.978 43.877 42.059 -0.266 0.000 1.257 457 L HN -0.268 nan 8.230 nan 0.000 0.424 458 V N 2.548 122.578 119.914 0.195 0.000 2.557 458 V HA -0.079 4.021 4.120 -0.034 0.000 0.301 458 V C 0.312 176.476 176.094 0.117 0.000 1.026 458 V CA 0.129 62.500 62.300 0.117 0.000 1.137 458 V CB 0.797 32.667 31.823 0.079 0.000 0.917 458 V HN 0.694 nan 8.190 nan 0.000 0.484 459 Q N 4.838 124.650 119.800 0.019 0.000 2.296 459 Q HA 0.341 4.661 4.340 -0.034 0.000 0.257 459 Q C -0.551 175.417 176.000 -0.052 0.000 0.942 459 Q CA -0.166 55.669 55.803 0.053 0.000 0.939 459 Q CB 1.149 29.972 28.738 0.142 0.000 1.198 459 Q HN 0.740 nan 8.270 nan 0.000 0.429 460 L N 5.799 127.025 121.223 0.005 0.000 2.499 460 L HA -0.043 4.277 4.340 -0.034 0.000 0.273 460 L C -0.119 176.915 176.870 0.274 0.000 1.195 460 L CA 0.719 55.534 54.840 -0.043 0.000 0.882 460 L CB 0.343 42.266 42.059 -0.227 0.000 1.133 460 L HN 0.954 nan 8.230 nan 0.000 0.483 461 Y N 3.608 123.910 120.300 0.002 0.000 2.503 461 Y HA 0.215 4.796 4.550 0.051 0.000 0.277 461 Y C 1.320 177.202 175.900 -0.031 0.000 1.102 461 Y CA -0.142 57.913 58.100 -0.074 0.000 1.261 461 Y CB 1.108 39.314 38.460 -0.423 0.000 1.096 461 Y HN 0.762 nan 8.280 nan 0.000 0.546 462 G N -0.013 108.861 108.800 0.123 0.000 2.315 462 G HA2 0.355 4.294 3.960 -0.034 0.000 0.294 462 G HA3 0.355 4.294 3.960 -0.034 0.000 0.294 462 G C -1.942 172.964 174.900 0.011 0.000 1.300 462 G CA -0.316 44.881 45.100 0.160 0.000 0.843 462 G HN 0.077 nan 8.290 nan 0.000 0.527 463 V N -3.669 116.276 119.914 0.051 0.000 3.040 463 V HA 0.826 4.925 4.120 -0.034 0.000 0.312 463 V C -0.419 175.711 176.094 0.060 0.000 1.115 463 V CA -1.128 61.196 62.300 0.040 0.000 0.998 463 V CB 1.596 33.429 31.823 0.017 0.000 1.042 463 V HN 1.267 nan 8.190 nan 0.000 0.433 464 C N 2.253 121.571 119.300 0.030 0.000 2.301 464 C HA 0.653 5.092 4.460 -0.034 0.000 0.313 464 C C 1.301 176.223 174.990 -0.114 0.000 1.121 464 C CA 0.171 59.158 59.018 -0.052 0.000 1.507 464 C CB -0.060 27.561 27.740 -0.198 0.000 1.975 464 C HN 1.053 nan 8.230 nan 0.000 0.425 465 T N 0.248 114.788 114.554 -0.023 0.000 2.971 465 T HA 0.023 4.353 4.350 -0.034 0.000 0.252 465 T C 1.594 176.281 174.700 -0.022 0.000 1.022 465 T CA 0.357 62.447 62.100 -0.018 0.000 0.980 465 T CB 0.045 69.056 68.868 0.238 0.000 1.044 465 T HN 0.535 nan 8.240 nan 0.000 0.501 466 K N 2.088 122.477 120.400 -0.017 0.000 2.504 466 K HA 0.195 4.495 4.320 -0.034 0.000 0.199 466 K C 0.583 177.145 176.600 -0.064 0.000 1.028 466 K CA 0.161 56.434 56.287 -0.024 0.000 1.164 466 K CB 0.238 32.737 32.500 -0.002 0.000 0.877 466 K HN 0.401 nan 8.250 nan 0.000 0.508 467 Q N 0.532 120.265 119.800 -0.113 0.000 2.522 467 Q HA 0.144 4.463 4.340 -0.034 0.000 0.285 467 Q C -0.281 175.617 176.000 -0.170 0.000 0.982 467 Q CA -0.428 55.290 55.803 -0.142 0.000 0.805 467 Q CB 1.489 30.124 28.738 -0.171 0.000 1.457 467 Q HN 0.012 nan 8.270 nan 0.000 0.394 468 R N 0.617 121.038 120.500 -0.133 0.000 3.028 468 R HA -0.188 4.132 4.340 -0.034 0.000 0.677 468 R C -1.519 174.730 176.300 -0.085 0.000 0.418 468 R CA 1.881 57.924 56.100 -0.095 0.000 1.668 468 R CB -2.899 27.357 30.300 -0.073 0.000 0.613 468 R HN 0.503 nan 8.270 nan 0.000 0.556 469 P HA 0.186 nan 4.420 nan 0.000 0.276 469 P C -0.517 176.770 177.300 -0.022 0.000 1.235 469 P CA -0.182 62.919 63.100 0.003 0.000 0.772 469 P CB 0.378 32.139 31.700 0.102 0.000 0.871 470 I N 3.174 123.698 120.570 -0.077 0.000 2.872 470 I HA -0.035 4.115 4.170 -0.034 0.000 0.291 470 I C 0.417 176.658 176.117 0.207 0.000 1.216 470 I CA 0.976 62.186 61.300 -0.149 0.000 1.424 470 I CB -0.398 37.316 38.000 -0.477 0.000 1.351 470 I HN 0.165 nan 8.210 nan 0.000 0.592 471 F N 5.514 125.386 119.950 -0.129 0.000 2.495 471 F HA 0.624 5.128 4.527 -0.037 0.000 0.327 471 F C 0.024 175.782 175.800 -0.069 0.000 1.103 471 F CA -1.417 56.547 58.000 -0.061 0.000 0.949 471 F CB 1.192 40.180 39.000 -0.019 0.000 1.142 471 F HN 0.109 nan 8.300 nan 0.000 0.457 472 I N 4.105 124.745 120.570 0.117 0.000 2.474 472 I HA 0.478 4.628 4.170 -0.034 0.000 0.294 472 I C -0.866 175.218 176.117 -0.055 0.000 1.005 472 I CA -0.439 60.883 61.300 0.037 0.000 1.113 472 I CB 1.810 39.827 38.000 0.028 0.000 1.289 472 I HN 0.229 nan 8.210 nan 0.000 0.436 473 I N 4.823 125.332 120.570 -0.102 0.000 2.436 473 I HA 0.602 4.752 4.170 -0.034 0.000 0.289 473 I C 0.279 176.259 176.117 -0.229 0.000 1.010 473 I CA -0.086 61.108 61.300 -0.178 0.000 1.098 473 I CB 2.040 39.894 38.000 -0.243 0.000 1.266 473 I HN 0.738 nan 8.210 nan 0.000 0.434 474 T N 0.880 115.258 114.554 -0.294 0.000 2.831 474 T HA 0.605 4.935 4.350 -0.034 0.000 0.287 474 T C -0.391 173.877 174.700 -0.721 0.000 1.070 474 T CA -1.007 60.809 62.100 -0.473 0.000 1.010 474 T CB 1.378 70.075 68.868 -0.284 0.000 1.264 474 T HN 0.636 nan 8.240 nan 0.000 0.532 475 E N 0.270 119.917 120.200 -0.922 0.000 2.418 475 E HA 0.126 4.456 4.350 -0.034 0.000 0.261 475 E C -1.220 175.303 176.600 -0.128 0.000 1.070 475 E CA -0.777 55.271 56.400 -0.587 0.000 0.931 475 E CB 0.256 29.770 29.700 -0.309 0.000 0.954 475 E HN 0.615 nan 8.360 nan 0.000 0.439 476 Y N 3.295 123.561 120.300 -0.057 0.000 2.313 476 Y HA 0.226 4.749 4.550 -0.044 0.000 0.332 476 Y C -0.576 175.326 175.900 0.003 0.000 1.071 476 Y CA -1.101 57.008 58.100 0.014 0.000 1.169 476 Y CB 1.073 39.627 38.460 0.156 0.000 1.192 476 Y HN 0.472 nan 8.280 nan 0.000 0.487 477 M N 7.174 126.359 119.600 -0.692 0.000 2.103 477 M HA 0.321 4.781 4.480 -0.034 0.000 0.350 477 M C 0.877 176.648 176.300 -0.881 0.000 1.100 477 M CA -0.329 54.623 55.300 -0.579 0.000 1.042 477 M CB 0.589 32.999 32.600 -0.318 0.000 1.368 477 M HN 0.923 nan 8.290 nan 0.000 0.404 478 A N 3.289 125.667 122.820 -0.736 0.000 2.019 478 A HA -0.132 4.168 4.320 -0.034 0.000 0.219 478 A C 1.567 178.990 177.584 -0.268 0.000 1.164 478 A CA 1.731 53.456 52.037 -0.519 0.000 0.644 478 A CB -0.505 18.412 19.000 -0.139 0.000 0.805 478 A HN 0.839 nan 8.150 nan 0.000 0.449 479 N N -1.316 117.225 118.700 -0.265 0.000 2.280 479 N HA 0.377 5.096 4.740 -0.034 0.000 0.192 479 N C 0.800 176.227 175.510 -0.138 0.000 1.109 479 N CA 0.518 53.461 53.050 -0.179 0.000 0.855 479 N CB 0.443 38.713 38.487 -0.361 0.000 0.974 479 N HN 0.652 nan 8.380 nan 0.000 0.482 480 G N 0.557 109.255 108.800 -0.171 0.000 2.642 480 G HA2 -0.308 3.632 3.960 -0.034 0.000 0.231 480 G HA3 -0.308 3.632 3.960 -0.034 0.000 0.231 480 G C 0.081 174.952 174.900 -0.048 0.000 1.338 480 G CA -0.457 44.601 45.100 -0.071 0.000 0.883 480 G HN 0.480 nan 8.290 nan 0.000 0.570 481 C N -0.627 118.691 119.300 0.031 0.000 2.644 481 C HA 0.620 5.059 4.460 -0.034 0.000 0.417 481 C C 2.196 177.224 174.990 0.063 0.000 1.304 481 C CA 0.060 59.104 59.018 0.043 0.000 2.035 481 C CB 0.418 28.203 27.740 0.076 0.000 2.673 481 C HN 1.512 nan 8.230 nan 0.000 0.602 482 L N 2.447 123.693 121.223 0.038 0.000 2.079 482 L HA -0.077 4.243 4.340 -0.034 0.000 0.210 482 L C 2.109 179.063 176.870 0.141 0.000 1.081 482 L CA 1.792 56.678 54.840 0.077 0.000 0.752 482 L CB -0.986 41.092 42.059 0.032 0.000 0.896 482 L HN 0.885 nan 8.230 nan 0.000 0.433 483 L N -0.153 121.137 121.223 0.113 0.000 2.046 483 L HA -0.233 4.087 4.340 -0.034 0.000 0.208 483 L C 2.193 179.153 176.870 0.149 0.000 1.077 483 L CA 2.024 56.939 54.840 0.124 0.000 0.747 483 L CB -0.978 41.147 42.059 0.111 0.000 0.896 483 L HN 0.454 nan 8.230 nan 0.000 0.432 484 N N -2.326 116.469 118.700 0.160 0.000 2.244 484 N HA -0.247 4.472 4.740 -0.034 0.000 0.183 484 N C 1.753 177.415 175.510 0.253 0.000 1.016 484 N CA 1.094 54.250 53.050 0.176 0.000 0.866 484 N CB -0.192 38.389 38.487 0.157 0.000 0.980 484 N HN 0.370 nan 8.380 nan 0.000 0.430 485 Y N 1.536 121.920 120.300 0.140 0.000 2.200 485 Y HA -0.080 4.452 4.550 -0.029 0.000 0.290 485 Y C 1.939 178.038 175.900 0.332 0.000 1.137 485 Y CA 1.007 59.234 58.100 0.212 0.000 1.163 485 Y CB -0.193 38.319 38.460 0.086 0.000 0.988 485 Y HN -0.020 nan 8.280 nan 0.000 0.518 486 L N 0.471 121.837 121.223 0.237 0.000 2.093 486 L HA -0.137 4.182 4.340 -0.034 0.000 0.208 486 L C 2.195 179.185 176.870 0.200 0.000 1.085 486 L CA 1.666 56.595 54.840 0.149 0.000 0.755 486 L CB -1.195 40.882 42.059 0.029 0.000 0.904 486 L HN 0.271 nan 8.230 nan 0.000 0.435 487 R N -0.267 120.325 120.500 0.153 0.000 2.307 487 R HA -0.067 4.253 4.340 -0.034 0.000 0.199 487 R C 0.345 176.692 176.300 0.079 0.000 1.000 487 R CA -0.093 56.071 56.100 0.106 0.000 1.023 487 R CB -0.011 30.346 30.300 0.094 0.000 0.908 487 R HN 0.101 nan 8.270 nan 0.000 0.473 488 E N 1.314 121.575 120.200 0.103 0.000 2.029 488 E HA -0.011 4.319 4.350 -0.034 0.000 0.276 488 E C 0.864 177.369 176.600 -0.158 0.000 1.163 488 E CA -0.009 56.369 56.400 -0.037 0.000 0.909 488 E CB 0.456 30.112 29.700 -0.073 0.000 1.046 488 E HN -0.071 nan 8.360 nan 0.000 0.406 489 M N 3.682 123.200 119.600 -0.136 0.000 2.358 489 M HA -0.123 4.337 4.480 -0.034 0.000 0.264 489 M C 1.713 177.862 176.300 -0.253 0.000 1.064 489 M CA 1.296 56.509 55.300 -0.146 0.000 1.093 489 M CB -0.983 31.569 32.600 -0.081 0.000 1.401 489 M HN 0.603 nan 8.290 nan 0.000 0.440 490 R N -0.511 119.784 120.500 -0.342 0.000 2.200 490 R HA -0.179 4.141 4.340 -0.034 0.000 0.234 490 R C 1.607 177.643 176.300 -0.440 0.000 1.127 490 R CA 1.493 57.374 56.100 -0.364 0.000 0.989 490 R CB -0.736 29.334 30.300 -0.384 0.000 0.869 490 R HN 0.389 nan 8.270 nan 0.000 0.459 491 H N 1.056 119.831 119.070 -0.491 0.000 2.462 491 H HA 0.116 4.652 4.556 -0.033 0.000 0.292 491 H C 0.346 175.214 175.328 -0.766 0.000 1.049 491 H CA 0.955 56.518 56.048 -0.808 0.000 1.334 491 H CB -0.075 28.723 29.762 -1.607 0.000 1.404 491 H HN 0.187 nan 8.280 nan 0.000 0.544 492 R N 0.212 120.428 120.500 -0.473 0.000 3.188 492 R HA -0.167 4.153 4.340 -0.034 0.000 0.247 492 R C -0.954 175.224 176.300 -0.203 0.000 0.918 492 R CA 0.065 56.015 56.100 -0.251 0.000 0.629 492 R CB -2.318 27.887 30.300 -0.158 0.000 1.087 492 R HN 0.068 nan 8.270 nan 0.000 0.462 493 F N 0.888 120.813 119.950 -0.042 0.000 2.563 493 F HA 0.026 4.532 4.527 -0.036 0.000 0.363 493 F C 1.750 177.523 175.800 -0.045 0.000 1.123 493 F CA 0.352 58.317 58.000 -0.058 0.000 1.307 493 F CB 0.390 39.326 39.000 -0.106 0.000 1.115 493 F HN 0.101 nan 8.300 nan 0.000 0.592 494 Q N 0.535 120.435 119.800 0.167 0.000 2.260 494 Q HA 0.170 4.490 4.340 -0.034 0.000 0.238 494 Q C 1.298 177.348 176.000 0.083 0.000 0.948 494 Q CA 0.081 55.944 55.803 0.099 0.000 0.895 494 Q CB 1.120 29.903 28.738 0.075 0.000 1.218 494 Q HN 0.821 nan 8.270 nan 0.000 0.470 495 T N -2.058 112.540 114.554 0.074 0.000 2.915 495 T HA -0.199 4.130 4.350 -0.034 0.000 0.269 495 T C 1.625 176.369 174.700 0.073 0.000 1.071 495 T CA 0.976 63.124 62.100 0.079 0.000 1.132 495 T CB 0.069 69.033 68.868 0.160 0.000 0.878 495 T HN 0.425 nan 8.240 nan 0.000 0.479 496 Q N 1.633 121.476 119.800 0.070 0.000 2.124 496 Q HA -0.081 4.239 4.340 -0.034 0.000 0.202 496 Q C 2.357 178.382 176.000 0.041 0.000 0.977 496 Q CA 1.696 57.537 55.803 0.064 0.000 0.850 496 Q CB -0.559 28.214 28.738 0.059 0.000 0.901 496 Q HN 0.755 nan 8.270 nan 0.000 0.429 497 Q N -0.532 119.293 119.800 0.041 0.000 2.084 497 Q HA -0.127 4.193 4.340 -0.034 0.000 0.202 497 Q C 2.131 178.073 176.000 -0.096 0.000 0.978 497 Q CA 1.519 57.336 55.803 0.024 0.000 0.844 497 Q CB -0.172 28.643 28.738 0.129 0.000 0.898 497 Q HN 0.380 nan 8.270 nan 0.000 0.426 498 L N -0.034 121.068 121.223 -0.202 0.000 2.046 498 L HA -0.196 4.124 4.340 -0.034 0.000 0.208 498 L C 2.323 179.038 176.870 -0.259 0.000 1.077 498 L CA 0.492 55.072 54.840 -0.434 0.000 0.747 498 L CB -0.454 41.114 42.059 -0.820 0.000 0.896 498 L HN 0.246 nan 8.230 nan 0.000 0.432 499 L N 0.483 121.678 121.223 -0.046 0.000 2.046 499 L HA -0.225 4.095 4.340 -0.034 0.000 0.208 499 L C 2.496 179.412 176.870 0.077 0.000 1.077 499 L CA 1.885 56.802 54.840 0.129 0.000 0.747 499 L CB -0.542 41.621 42.059 0.173 0.000 0.896 499 L HN 0.269 nan 8.230 nan 0.000 0.432 500 E N -0.918 119.304 120.200 0.036 0.000 2.106 500 E HA -0.236 4.093 4.350 -0.034 0.000 0.192 500 E C 2.140 178.757 176.600 0.028 0.000 0.984 500 E CA 1.556 57.980 56.400 0.039 0.000 0.806 500 E CB -0.204 29.515 29.700 0.032 0.000 0.750 500 E HN 0.515 nan 8.360 nan 0.000 0.458 501 M N -0.216 119.372 119.600 -0.019 0.000 2.080 501 M HA -0.237 4.222 4.480 -0.034 0.000 0.260 501 M C 2.463 178.786 176.300 0.039 0.000 1.068 501 M CA 1.575 56.860 55.300 -0.026 0.000 1.109 501 M CB -0.575 31.954 32.600 -0.118 0.000 1.342 501 M HN 0.310 nan 8.290 nan 0.000 0.405 502 C N 0.343 119.682 119.300 0.066 0.000 2.413 502 C HA -0.172 4.268 4.460 -0.034 0.000 0.276 502 C C 2.751 177.914 174.990 0.289 0.000 1.248 502 C CA 1.094 60.226 59.018 0.191 0.000 1.742 502 C CB -1.073 26.794 27.740 0.212 0.000 2.017 502 C HN 0.541 nan 8.230 nan 0.000 0.481 503 K N 0.864 121.373 120.400 0.181 0.000 2.057 503 K HA -0.162 4.138 4.320 -0.034 0.000 0.206 503 K C 1.561 178.223 176.600 0.104 0.000 1.050 503 K CA 1.792 58.165 56.287 0.143 0.000 0.935 503 K CB -0.261 32.299 32.500 0.099 0.000 0.715 503 K HN 0.374 nan 8.250 nan 0.000 0.439 504 D N 0.519 120.970 120.400 0.085 0.000 2.103 504 D HA -0.182 4.438 4.640 -0.034 0.000 0.190 504 D C 1.977 178.306 176.300 0.048 0.000 0.997 504 D CA 1.475 55.508 54.000 0.056 0.000 0.833 504 D CB -0.402 40.420 40.800 0.036 0.000 0.961 504 D HN 0.054 nan 8.370 nan 0.000 0.447 505 V N 0.465 120.441 119.914 0.103 0.000 2.343 505 V HA -0.242 3.858 4.120 -0.034 0.000 0.247 505 V C 2.731 178.838 176.094 0.022 0.000 1.051 505 V CA 1.343 63.713 62.300 0.117 0.000 1.036 505 V CB -0.476 31.506 31.823 0.265 0.000 0.654 505 V HN 0.352 nan 8.190 nan 0.000 0.451 506 C N 0.173 119.513 119.300 0.067 0.000 2.429 506 C HA -0.168 4.272 4.460 -0.034 0.000 0.277 506 C C 2.714 177.567 174.990 -0.228 0.000 1.262 506 C CA 1.507 60.379 59.018 -0.244 0.000 1.733 506 C CB -0.935 26.727 27.740 -0.130 0.000 2.010 506 C HN 0.656 nan 8.230 nan 0.000 0.483 507 E N 0.389 120.520 120.200 -0.114 0.000 2.058 507 E HA -0.200 4.130 4.350 -0.034 0.000 0.194 507 E C 2.390 178.785 176.600 -0.341 0.000 0.997 507 E CA 1.521 57.842 56.400 -0.131 0.000 0.801 507 E CB -0.288 29.414 29.700 0.003 0.000 0.746 507 E HN 0.741 nan 8.360 nan 0.000 0.450 508 A N 0.988 123.606 122.820 -0.336 0.000 1.908 508 A HA -0.204 4.095 4.320 -0.034 0.000 0.218 508 A C 2.113 179.471 177.584 -0.376 0.000 1.181 508 A CA 1.450 53.237 52.037 -0.416 0.000 0.627 508 A CB -0.305 18.554 19.000 -0.235 0.000 0.818 508 A HN 0.133 nan 8.150 nan 0.000 0.445 509 M N -0.683 118.620 119.600 -0.496 0.000 2.254 509 M HA -0.061 4.399 4.480 -0.034 0.000 0.265 509 M C 1.971 177.858 176.300 -0.689 0.000 1.066 509 M CA 1.294 56.097 55.300 -0.828 0.000 1.123 509 M CB -1.335 30.215 32.600 -1.749 0.000 1.388 509 M HN 0.638 nan 8.290 nan 0.000 0.425 510 E N -0.459 119.493 120.200 -0.414 0.000 2.106 510 E HA -0.231 4.099 4.350 -0.034 0.000 0.192 510 E C 2.036 178.582 176.600 -0.090 0.000 0.984 510 E CA 1.092 57.422 56.400 -0.116 0.000 0.806 510 E CB -0.139 29.542 29.700 -0.032 0.000 0.750 510 E HN 0.484 nan 8.360 nan 0.000 0.458 511 Y N 1.410 121.542 120.300 -0.279 0.000 2.097 511 Y HA -0.226 4.310 4.550 -0.023 0.000 0.282 511 Y C 2.068 177.869 175.900 -0.166 0.000 1.152 511 Y CA 1.762 59.722 58.100 -0.233 0.000 1.136 511 Y CB -0.426 37.764 38.460 -0.449 0.000 0.975 511 Y HN -0.004 nan 8.280 nan 0.000 0.498 512 L N 0.209 121.275 121.223 -0.263 0.000 2.046 512 L HA -0.217 4.102 4.340 -0.034 0.000 0.208 512 L C 2.592 179.382 176.870 -0.134 0.000 1.077 512 L CA 1.934 56.629 54.840 -0.241 0.000 0.747 512 L CB -0.764 41.275 42.059 -0.033 0.000 0.896 512 L HN 0.340 nan 8.230 nan 0.000 0.432 513 E N 0.578 120.729 120.200 -0.082 0.000 2.070 513 E HA -0.286 4.044 4.350 -0.034 0.000 0.197 513 E C 2.238 178.819 176.600 -0.033 0.000 1.004 513 E CA 1.872 58.288 56.400 0.026 0.000 0.805 513 E CB -0.012 29.783 29.700 0.158 0.000 0.744 513 E HN 0.505 nan 8.360 nan 0.000 0.451 514 S N -0.122 115.515 115.700 -0.105 0.000 2.442 514 S HA -0.077 4.372 4.470 -0.034 0.000 0.236 514 S C 1.565 176.072 174.600 -0.154 0.000 1.007 514 S CA 0.753 58.886 58.200 -0.111 0.000 0.965 514 S CB -0.018 63.117 63.200 -0.109 0.000 0.773 514 S HN 0.093 nan 8.310 nan 0.000 0.504 515 K N 0.893 121.145 120.400 -0.247 0.000 2.417 515 K HA 0.240 4.539 4.320 -0.034 0.000 0.196 515 K C 0.284 176.862 176.600 -0.036 0.000 1.023 515 K CA 0.057 56.228 56.287 -0.193 0.000 1.122 515 K CB -0.413 31.877 32.500 -0.351 0.000 0.850 515 K HN 0.595 nan 8.250 nan 0.000 0.521 516 Q N -0.149 119.647 119.800 -0.007 0.000 2.457 516 Q HA -0.223 4.096 4.340 -0.034 0.000 0.283 516 Q C -0.764 175.288 176.000 0.087 0.000 1.234 516 Q CA 0.490 56.315 55.803 0.038 0.000 0.877 516 Q CB -1.758 26.995 28.738 0.024 0.000 1.250 516 Q HN 0.279 nan 8.270 nan 0.000 0.481 517 F N 0.339 120.254 119.950 -0.058 0.000 2.436 517 F HA 0.523 5.034 4.527 -0.027 0.000 0.340 517 F C -0.484 175.318 175.800 0.003 0.000 1.113 517 F CA -0.955 57.022 58.000 -0.039 0.000 1.022 517 F CB 0.898 39.853 39.000 -0.075 0.000 1.128 517 F HN -0.020 nan 8.300 nan 0.000 0.466 518 L N 6.789 127.689 121.223 -0.539 0.000 2.272 518 L HA 0.194 4.514 4.340 -0.034 0.000 0.289 518 L C 1.139 177.773 176.870 -0.394 0.000 1.032 518 L CA -0.519 54.164 54.840 -0.262 0.000 0.810 518 L CB 1.220 43.183 42.059 -0.159 0.000 1.205 518 L HN 0.797 nan 8.230 nan 0.000 0.422 519 H N 5.232 124.260 119.070 -0.070 0.000 2.326 519 H HA -0.071 4.464 4.556 -0.035 0.000 0.301 519 H C 0.970 176.297 175.328 -0.002 0.000 1.081 519 H CA 1.961 58.052 56.048 0.072 0.000 1.334 519 H CB 0.519 30.378 29.762 0.163 0.000 1.385 519 H HN 0.681 nan 8.280 nan 0.000 0.504 520 R N -0.902 119.762 120.500 0.272 0.000 3.862 520 R HA -0.192 4.128 4.340 -0.034 0.000 0.470 520 R C -0.289 176.149 176.300 0.229 0.000 0.879 520 R CA 1.402 57.610 56.100 0.181 0.000 1.508 520 R CB -1.471 28.778 30.300 -0.085 0.000 2.170 520 R HN 0.345 nan 8.270 nan 0.000 0.496 521 D N 0.162 120.847 120.400 0.475 0.000 2.992 521 D HA 0.163 4.782 4.640 -0.034 0.000 0.372 521 D C -1.117 175.155 176.300 -0.047 0.000 1.374 521 D CA -0.450 53.643 54.000 0.155 0.000 0.769 521 D CB 0.370 41.225 40.800 0.092 0.000 1.215 521 D HN 0.045 nan 8.370 nan 0.000 0.473 522 L N 1.543 122.649 121.223 -0.196 0.000 2.367 522 L HA 0.695 5.014 4.340 -0.034 0.000 0.275 522 L C -0.463 176.303 176.870 -0.175 0.000 1.129 522 L CA 0.297 54.914 54.840 -0.372 0.000 0.839 522 L CB 0.620 42.577 42.059 -0.170 0.000 1.133 522 L HN 0.241 nan 8.230 nan 0.000 0.453 523 A N 3.713 126.407 122.820 -0.210 0.000 2.549 523 A HA 0.630 4.930 4.320 -0.034 0.000 0.291 523 A C 0.372 177.900 177.584 -0.093 0.000 1.034 523 A CA -0.160 51.714 52.037 -0.272 0.000 0.655 523 A CB -0.012 18.321 19.000 -1.112 0.000 1.299 523 A HN 1.115 nan 8.150 nan 0.000 0.427 524 A N 0.515 123.368 122.820 0.054 0.000 2.024 524 A HA -0.134 4.165 4.320 -0.034 0.000 0.220 524 A C 1.868 179.462 177.584 0.017 0.000 1.164 524 A CA 2.037 54.113 52.037 0.066 0.000 0.643 524 A CB -0.616 18.463 19.000 0.131 0.000 0.806 524 A HN 1.125 nan 8.150 nan 0.000 0.451 525 R N -1.056 119.418 120.500 -0.044 0.000 2.235 525 R HA 0.039 4.359 4.340 -0.034 0.000 0.213 525 R C 0.240 176.521 176.300 -0.032 0.000 1.059 525 R CA 1.351 57.426 56.100 -0.041 0.000 0.997 525 R CB -0.302 29.938 30.300 -0.101 0.000 0.884 525 R HN 0.298 nan 8.270 nan 0.000 0.462 526 N N 0.012 118.686 118.700 -0.043 0.000 2.234 526 N HA 0.150 4.869 4.740 -0.034 0.000 0.227 526 N C -1.005 174.537 175.510 0.054 0.000 1.151 526 N CA -0.164 52.894 53.050 0.013 0.000 0.865 526 N CB 0.721 39.225 38.487 0.028 0.000 1.066 526 N HN 0.136 nan 8.380 nan 0.000 0.515 527 C N 0.499 119.818 119.300 0.030 0.000 2.562 527 C HA 0.656 5.095 4.460 -0.034 0.000 0.332 527 C C 0.231 175.226 174.990 0.008 0.000 1.201 527 C CA -0.785 58.253 59.018 0.033 0.000 1.803 527 C CB 1.364 29.116 27.740 0.020 0.000 2.328 527 C HN 0.163 nan 8.230 nan 0.000 0.500 528 L N 1.187 122.399 121.223 -0.018 0.000 2.309 528 L HA 0.849 5.168 4.340 -0.034 0.000 0.261 528 L C -1.023 175.764 176.870 -0.140 0.000 1.021 528 L CA -0.736 54.060 54.840 -0.074 0.000 0.823 528 L CB 1.835 43.850 42.059 -0.073 0.000 1.366 528 L HN 0.322 nan 8.230 nan 0.000 0.423 529 V N 0.767 120.541 119.914 -0.235 0.000 2.531 529 V HA 0.360 4.460 4.120 -0.034 0.000 0.301 529 V C -0.448 175.453 176.094 -0.322 0.000 1.034 529 V CA -0.865 61.226 62.300 -0.347 0.000 0.865 529 V CB 1.648 33.052 31.823 -0.698 0.000 0.995 529 V HN 0.900 nan 8.190 nan 0.000 0.424 530 N N 3.075 121.630 118.700 -0.242 0.000 2.431 530 N HA 0.154 4.874 4.740 -0.034 0.000 0.289 530 N C 0.837 176.245 175.510 -0.168 0.000 1.277 530 N CA -0.119 52.813 53.050 -0.196 0.000 0.972 530 N CB 0.230 38.650 38.487 -0.111 0.000 1.143 530 N HN 0.655 nan 8.380 nan 0.000 0.578 531 D N -1.623 118.719 120.400 -0.096 0.000 2.219 531 D HA -0.159 4.460 4.640 -0.034 0.000 0.205 531 D C 0.647 176.937 176.300 -0.016 0.000 0.970 531 D CA 1.073 55.048 54.000 -0.042 0.000 0.851 531 D CB -0.179 40.624 40.800 0.004 0.000 0.943 531 D HN 0.422 nan 8.370 nan 0.000 0.488 532 Q N -0.090 119.699 119.800 -0.019 0.000 2.403 532 Q HA 0.201 4.521 4.340 -0.034 0.000 0.203 532 Q C 1.376 177.378 176.000 0.003 0.000 0.932 532 Q CA 0.669 56.474 55.803 0.004 0.000 0.945 532 Q CB 0.338 29.081 28.738 0.009 0.000 1.045 532 Q HN 0.568 nan 8.270 nan 0.000 0.511 533 G N 0.226 109.000 108.800 -0.042 0.000 2.143 533 G HA2 -0.250 3.690 3.960 -0.034 0.000 0.248 533 G HA3 -0.250 3.690 3.960 -0.034 0.000 0.248 533 G C 0.116 174.976 174.900 -0.066 0.000 0.991 533 G CA 0.282 45.355 45.100 -0.045 0.000 0.689 533 G HN 0.232 nan 8.290 nan 0.000 0.522 534 V N 0.765 120.634 119.914 -0.075 0.000 2.498 534 V HA 0.480 4.580 4.120 -0.034 0.000 0.279 534 V C 0.980 177.021 176.094 -0.089 0.000 1.048 534 V CA -0.600 61.669 62.300 -0.052 0.000 0.967 534 V CB 1.749 33.555 31.823 -0.030 0.000 0.988 534 V HN 0.237 nan 8.190 nan 0.000 0.473 535 V N 6.085 125.962 119.914 -0.063 0.000 2.465 535 V HA 0.426 4.526 4.120 -0.034 0.000 0.279 535 V C 0.145 176.222 176.094 -0.028 0.000 1.045 535 V CA -0.624 61.637 62.300 -0.065 0.000 0.938 535 V CB 1.256 33.055 31.823 -0.041 0.000 0.986 535 V HN 0.856 nan 8.190 nan 0.000 0.467 536 K N 3.175 123.559 120.400 -0.026 0.000 2.371 536 K HA 0.633 4.933 4.320 -0.034 0.000 0.251 536 K C -1.261 175.362 176.600 0.038 0.000 0.934 536 K CA -0.898 55.392 56.287 0.006 0.000 0.798 536 K CB 2.623 35.128 32.500 0.008 0.000 1.204 536 K HN 0.370 nan 8.250 nan 0.000 0.427 537 V N 1.814 121.758 119.914 0.051 0.000 2.637 537 V HA 0.133 4.233 4.120 -0.034 0.000 0.296 537 V C 0.302 176.569 176.094 0.288 0.000 1.046 537 V CA 0.248 62.618 62.300 0.117 0.000 1.066 537 V CB 1.207 33.062 31.823 0.054 0.000 0.968 537 V HN 0.820 nan 8.190 nan 0.000 0.483 538 S N 1.822 117.733 115.700 0.351 0.000 2.811 538 S HA 0.484 4.933 4.470 -0.034 0.000 0.311 538 S C -0.227 174.564 174.600 0.319 0.000 1.152 538 S CA -0.307 58.087 58.200 0.322 0.000 0.864 538 S CB 1.287 64.567 63.200 0.133 0.000 1.226 538 S HN 0.890 nan 8.310 nan 0.000 0.541 539 D N 0.003 120.411 120.400 0.014 0.000 2.811 539 D HA -0.187 4.432 4.640 -0.034 0.000 0.231 539 D C 0.262 176.508 176.300 -0.090 0.000 1.157 539 D CA 1.459 55.425 54.000 -0.057 0.000 0.716 539 D CB -1.567 39.253 40.800 0.033 0.000 1.077 539 D HN 0.487 nan 8.370 nan 0.000 0.428 540 F N -1.872 118.013 119.950 -0.109 0.000 2.765 540 F HA 0.426 4.928 4.527 -0.042 0.000 0.302 540 F C 1.490 177.240 175.800 -0.083 0.000 1.111 540 F CA -0.227 57.615 58.000 -0.264 0.000 1.359 540 F CB -0.183 38.736 39.000 -0.135 0.000 1.097 540 F HN -0.015 nan 8.300 nan 0.000 0.577 560 P HA 0.230 nan 4.420 nan 0.000 0.225 560 P C 0.795 178.154 177.300 0.099 0.000 1.813 560 P CA 0.018 63.071 63.100 -0.078 0.000 1.013 560 P CB 0.668 32.286 31.700 -0.137 0.000 1.961 561 V N 2.626 122.664 119.914 0.208 0.000 2.278 561 V HA -0.296 3.804 4.120 -0.034 0.000 0.251 561 V C 2.415 178.568 176.094 0.098 0.000 1.062 561 V CA 1.986 64.409 62.300 0.205 0.000 1.038 561 V CB -0.790 31.138 31.823 0.175 0.000 0.646 561 V HN 0.407 nan 8.190 nan 0.000 0.447 562 R N -1.438 119.135 120.500 0.121 0.000 2.316 562 R HA -0.089 4.231 4.340 -0.034 0.000 0.202 562 R C 1.646 177.823 176.300 -0.205 0.000 1.029 562 R CA 0.978 56.989 56.100 -0.149 0.000 1.018 562 R CB -0.118 29.931 30.300 -0.419 0.000 0.888 562 R HN 0.596 nan 8.270 nan 0.000 0.471 563 W N 0.190 121.572 121.300 0.137 0.000 3.132 563 W HA 0.303 4.944 4.660 -0.033 0.000 0.364 563 W C -0.281 176.382 176.519 0.239 0.000 1.129 563 W CA -0.342 57.141 57.345 0.230 0.000 1.815 563 W CB 0.623 30.171 29.460 0.147 0.000 1.099 563 W HN -0.137 nan 8.180 nan 0.000 0.605 564 S N 2.177 117.972 115.700 0.159 0.000 2.475 564 S HA 0.370 4.819 4.470 -0.034 0.000 0.298 564 S C -2.000 172.104 174.600 -0.826 0.000 1.119 564 S CA -1.090 57.016 58.200 -0.156 0.000 1.085 564 S CB 1.963 65.138 63.200 -0.041 0.000 1.028 564 S HN -0.158 nan 8.310 nan 0.000 0.489 565 P HA 0.249 nan 4.420 nan 0.000 0.274 565 P C -2.265 174.458 177.300 -0.961 0.000 1.256 565 P CA -1.423 60.578 63.100 -1.831 0.000 0.795 565 P CB -0.027 31.113 31.700 -0.933 0.000 1.038 566 P HA -0.150 nan 4.420 nan 0.000 0.217 566 P C 1.472 178.510 177.300 -0.436 0.000 1.150 566 P CA 1.591 64.397 63.100 -0.490 0.000 0.832 566 P CB -0.250 31.248 31.700 -0.336 0.000 0.787 567 E N -0.045 119.947 120.200 -0.347 0.000 2.338 567 E HA -0.074 4.255 4.350 -0.034 0.000 0.197 567 E C 1.666 178.086 176.600 -0.299 0.000 1.007 567 E CA 0.969 57.218 56.400 -0.252 0.000 0.849 567 E CB -1.159 28.511 29.700 -0.051 0.000 0.774 567 E HN 0.101 nan 8.360 nan 0.000 0.506 568 V N 1.433 121.121 119.914 -0.377 0.000 2.374 568 V HA -0.109 3.990 4.120 -0.034 0.000 0.241 568 V C 2.642 178.550 176.094 -0.309 0.000 1.034 568 V CA 0.871 62.913 62.300 -0.430 0.000 1.037 568 V CB -0.398 31.157 31.823 -0.447 0.000 0.682 568 V HN 0.174 nan 8.190 nan 0.000 0.463 569 L N -0.836 120.221 121.223 -0.277 0.000 2.081 569 L HA -0.258 4.061 4.340 -0.034 0.000 0.212 569 L C 2.421 179.096 176.870 -0.325 0.000 1.080 569 L CA 1.907 56.599 54.840 -0.246 0.000 0.754 569 L CB -0.420 41.492 42.059 -0.245 0.000 0.893 569 L HN 0.363 nan 8.230 nan 0.000 0.433 570 M N -2.439 116.882 119.600 -0.466 0.000 2.429 570 M HA -0.055 4.405 4.480 -0.034 0.000 0.265 570 M C 1.107 177.111 176.300 -0.494 0.000 1.120 570 M CA 1.312 56.239 55.300 -0.621 0.000 1.173 570 M CB 0.224 32.156 32.600 -1.114 0.000 1.343 570 M HN 0.103 nan 8.290 nan 0.000 0.464 571 Y N -1.031 119.173 120.300 -0.160 0.000 2.563 571 Y HA 0.351 4.881 4.550 -0.034 0.000 0.250 571 Y C 0.836 176.654 175.900 -0.137 0.000 1.126 571 Y CA -0.953 57.070 58.100 -0.130 0.000 1.231 571 Y CB 0.064 38.458 38.460 -0.109 0.000 1.288 571 Y HN 0.083 nan 8.280 nan 0.000 0.537 572 S N 0.634 116.270 115.700 -0.107 0.000 3.698 572 S HA -0.253 4.196 4.470 -0.034 0.000 0.338 572 S C 0.263 174.747 174.600 -0.194 0.000 1.089 572 S CA 0.965 59.059 58.200 -0.177 0.000 0.991 572 S CB -1.303 61.933 63.200 0.061 0.000 0.909 572 S HN 0.493 nan 8.310 nan 0.000 0.485 573 K N 1.450 121.715 120.400 -0.224 0.000 2.184 573 K HA 0.506 4.805 4.320 -0.034 0.000 0.259 573 K C -0.435 176.033 176.600 -0.220 0.000 1.119 573 K CA -0.299 55.929 56.287 -0.098 0.000 0.991 573 K CB -0.219 32.284 32.500 0.004 0.000 1.522 573 K HN 0.146 nan 8.250 nan 0.000 0.405 574 F N 2.252 122.236 119.950 0.057 0.000 2.429 574 F HA 0.286 4.793 4.527 -0.034 0.000 0.348 574 F C 0.999 176.826 175.800 0.044 0.000 1.109 574 F CA 0.500 58.533 58.000 0.056 0.000 1.232 574 F CB 1.169 40.200 39.000 0.051 0.000 1.157 574 F HN 0.665 nan 8.300 nan 0.000 0.564 575 S N -0.655 115.175 115.700 0.217 0.000 2.636 575 S HA 0.237 4.687 4.470 -0.034 0.000 0.266 575 S C 0.512 175.201 174.600 0.149 0.000 1.147 575 S CA -0.282 58.003 58.200 0.141 0.000 0.815 575 S CB 0.766 64.019 63.200 0.088 0.000 1.119 575 S HN 0.635 nan 8.310 nan 0.000 0.470 576 S N 0.910 116.681 115.700 0.119 0.000 2.402 576 S HA -0.149 4.301 4.470 -0.034 0.000 0.233 576 S C 1.371 176.052 174.600 0.135 0.000 1.030 576 S CA 1.026 59.313 58.200 0.145 0.000 1.003 576 S CB -0.656 62.608 63.200 0.107 0.000 0.813 576 S HN 0.642 nan 8.310 nan 0.000 0.477 577 K N 1.886 122.344 120.400 0.096 0.000 2.365 577 K HA 0.102 4.402 4.320 -0.034 0.000 0.199 577 K C 2.460 179.164 176.600 0.172 0.000 1.045 577 K CA 1.130 57.471 56.287 0.090 0.000 0.962 577 K CB -0.739 31.802 32.500 0.069 0.000 0.759 577 K HN 0.733 nan 8.250 nan 0.000 0.469 578 S N 0.767 116.577 115.700 0.183 0.000 2.414 578 S HA -0.060 4.389 4.470 -0.034 0.000 0.227 578 S C 1.412 176.212 174.600 0.332 0.000 1.022 578 S CA 0.680 59.013 58.200 0.223 0.000 0.958 578 S CB -0.015 63.268 63.200 0.139 0.000 0.797 578 S HN 0.077 nan 8.310 nan 0.000 0.493 579 D N 1.770 122.372 120.400 0.337 0.000 2.183 579 D HA 0.068 4.687 4.640 -0.034 0.000 0.203 579 D C 1.917 178.532 176.300 0.526 0.000 0.969 579 D CA 0.528 54.792 54.000 0.440 0.000 0.842 579 D CB -0.191 40.900 40.800 0.486 0.000 0.957 579 D HN 0.326 nan 8.370 nan 0.000 0.484 580 I N 0.275 121.007 120.570 0.271 0.000 2.142 580 I HA -0.246 3.904 4.170 -0.034 0.000 0.240 580 I C 2.445 178.734 176.117 0.287 0.000 1.078 580 I CA 0.867 62.178 61.300 0.019 0.000 1.343 580 I CB -0.959 36.901 38.000 -0.234 0.000 1.046 580 I HN 0.279 nan 8.210 nan 0.000 0.405 581 W N 2.365 123.781 121.300 0.193 0.000 2.302 581 W HA -0.318 4.321 4.660 -0.035 0.000 0.320 581 W C 2.625 179.388 176.519 0.407 0.000 1.241 581 W CA 2.805 60.343 57.345 0.322 0.000 1.264 581 W CB -0.361 29.248 29.460 0.248 0.000 1.154 581 W HN 0.178 nan 8.180 nan 0.000 0.483 582 A N -0.213 123.031 122.820 0.706 0.000 1.933 582 A HA -0.235 4.065 4.320 -0.034 0.000 0.218 582 A C 1.888 179.790 177.584 0.530 0.000 1.175 582 A CA 1.637 54.058 52.037 0.641 0.000 0.628 582 A CB -1.528 17.792 19.000 0.534 0.000 0.814 582 A HN 0.399 nan 8.150 nan 0.000 0.444 583 F N 1.190 121.364 119.950 0.373 0.000 2.186 583 F HA 0.017 4.523 4.527 -0.035 0.000 0.299 583 F C 2.245 178.175 175.800 0.217 0.000 1.090 583 F CA 1.357 59.545 58.000 0.314 0.000 1.307 583 F CB -0.691 38.581 39.000 0.453 0.000 1.019 583 F HN 0.194 nan 8.300 nan 0.000 0.489 584 G N 0.194 109.053 108.800 0.098 0.000 2.446 584 G HA2 -0.242 3.698 3.960 -0.034 0.000 0.217 584 G HA3 -0.242 3.698 3.960 -0.034 0.000 0.217 584 G C 1.712 176.724 174.900 0.187 0.000 1.168 584 G CA 1.349 46.332 45.100 -0.194 0.000 0.771 584 G HN 0.346 nan 8.290 nan 0.000 0.551 585 V N 0.753 120.906 119.914 0.398 0.000 2.427 585 V HA -0.092 4.007 4.120 -0.034 0.000 0.248 585 V C 2.665 178.927 176.094 0.280 0.000 1.051 585 V CA 1.500 63.960 62.300 0.268 0.000 1.048 585 V CB -0.399 31.424 31.823 0.000 0.000 0.666 585 V HN 0.393 nan 8.190 nan 0.000 0.456 586 L N -0.784 120.592 121.223 0.255 0.000 2.046 586 L HA -0.218 4.102 4.340 -0.034 0.000 0.208 586 L C 2.493 179.376 176.870 0.023 0.000 1.077 586 L CA 1.820 56.771 54.840 0.185 0.000 0.747 586 L CB -0.174 41.942 42.059 0.096 0.000 0.896 586 L HN 0.255 nan 8.230 nan 0.000 0.432 587 M N -1.746 117.731 119.600 -0.205 0.000 2.106 587 M HA -0.311 4.149 4.480 -0.034 0.000 0.259 587 M C 2.103 178.511 176.300 0.181 0.000 1.068 587 M CA 2.379 57.630 55.300 -0.081 0.000 1.100 587 M CB -0.754 31.727 32.600 -0.198 0.000 1.351 587 M HN 0.492 nan 8.290 nan 0.000 0.404 588 W N 1.689 123.020 121.300 0.051 0.000 2.338 588 W HA -0.204 4.436 4.660 -0.035 0.000 0.304 588 W C 2.081 178.626 176.519 0.043 0.000 1.212 588 W CA 1.800 59.193 57.345 0.079 0.000 1.264 588 W CB -0.090 29.406 29.460 0.059 0.000 1.142 588 W HN 0.211 nan 8.180 nan 0.000 0.512 589 E N -0.043 120.353 120.200 0.326 0.000 2.110 589 E HA -0.249 4.081 4.350 -0.034 0.000 0.193 589 E C 2.090 178.669 176.600 -0.035 0.000 0.988 589 E CA 1.740 58.252 56.400 0.187 0.000 0.804 589 E CB -0.431 29.451 29.700 0.302 0.000 0.745 589 E HN 0.395 nan 8.360 nan 0.000 0.458 590 I N -0.047 120.498 120.570 -0.042 0.000 2.163 590 I HA -0.275 3.875 4.170 -0.034 0.000 0.240 590 I C 1.929 177.855 176.117 -0.318 0.000 1.081 590 I CA 1.225 62.409 61.300 -0.193 0.000 1.353 590 I CB -0.241 37.631 38.000 -0.213 0.000 1.054 590 I HN 0.104 nan 8.210 nan 0.000 0.407 591 Y N 0.585 120.750 120.300 -0.225 0.000 2.497 591 Y HA -0.152 4.378 4.550 -0.033 0.000 0.292 591 Y C 2.627 178.328 175.900 -0.331 0.000 1.137 591 Y CA 1.222 59.180 58.100 -0.237 0.000 1.285 591 Y CB -0.185 38.156 38.460 -0.199 0.000 0.991 591 Y HN 0.223 nan 8.280 nan 0.000 0.556 592 S N -0.515 114.937 115.700 -0.412 0.000 2.597 592 S HA 0.113 4.563 4.470 -0.034 0.000 0.224 592 S C 0.601 175.049 174.600 -0.253 0.000 0.955 592 S CA -0.189 57.719 58.200 -0.487 0.000 0.933 592 S CB -0.809 61.702 63.200 -1.148 0.000 0.788 592 S HN 0.424 nan 8.310 nan 0.000 0.488 593 L N 0.344 121.458 121.223 -0.181 0.000 3.717 593 L HA -0.217 4.102 4.340 -0.034 0.000 0.414 593 L C 1.116 177.969 176.870 -0.028 0.000 1.228 593 L CA 0.221 55.017 54.840 -0.074 0.000 0.918 593 L CB -2.423 39.636 42.059 0.001 0.000 1.865 593 L HN 0.710 nan 8.230 nan 0.000 0.922 594 G N -0.597 108.179 108.800 -0.039 0.000 2.131 594 G HA2 -0.300 3.640 3.960 -0.034 0.000 0.223 594 G HA3 -0.300 3.640 3.960 -0.034 0.000 0.223 594 G C 0.232 175.183 174.900 0.085 0.000 0.990 594 G CA 0.411 45.541 45.100 0.049 0.000 0.671 594 G HN 0.542 nan 8.290 nan 0.000 0.521 595 K N 0.154 120.573 120.400 0.032 0.000 2.380 595 K HA 0.468 4.768 4.320 -0.034 0.000 0.267 595 K C 1.154 177.932 176.600 0.297 0.000 0.990 595 K CA -0.456 55.909 56.287 0.131 0.000 0.946 595 K CB 0.271 32.808 32.500 0.061 0.000 0.937 595 K HN 0.263 nan 8.250 nan 0.000 0.491 596 M N 5.481 125.238 119.600 0.261 0.000 2.217 596 M HA 0.179 4.639 4.480 -0.034 0.000 0.352 596 M C -2.162 174.227 176.300 0.149 0.000 1.376 596 M CA -1.629 53.812 55.300 0.236 0.000 1.107 596 M CB 0.808 33.513 32.600 0.176 0.000 1.723 596 M HN 0.401 nan 8.290 nan 0.000 0.461 597 P HA 0.032 nan 4.420 nan 0.000 0.268 597 P C -1.311 175.736 177.300 -0.422 0.000 1.204 597 P CA 0.467 63.126 63.100 -0.736 0.000 0.768 597 P CB -0.003 31.117 31.700 -0.968 0.000 0.842 598 Y N -0.587 119.433 120.300 -0.467 0.000 3.389 598 Y HA -0.251 4.278 4.550 -0.034 0.000 0.213 598 Y C 1.623 177.429 175.900 -0.156 0.000 1.272 598 Y CA 0.700 58.683 58.100 -0.195 0.000 1.444 598 Y CB -2.822 35.622 38.460 -0.026 0.000 1.445 598 Y HN 0.450 nan 8.280 nan 0.000 0.583 599 E N 0.610 120.783 120.200 -0.044 0.000 2.130 599 E HA -0.244 4.086 4.350 -0.034 0.000 0.196 599 E C 1.784 178.334 176.600 -0.083 0.000 0.998 599 E CA 1.779 58.177 56.400 -0.004 0.000 0.806 599 E CB -0.012 29.718 29.700 0.049 0.000 0.738 599 E HN 0.593 nan 8.360 nan 0.000 0.459 600 R N -0.949 119.381 120.500 -0.282 0.000 2.310 600 R HA 0.109 4.429 4.340 -0.034 0.000 0.202 600 R C -0.594 175.469 176.300 -0.396 0.000 0.933 600 R CA -0.094 55.776 56.100 -0.383 0.000 1.054 600 R CB 0.335 30.328 30.300 -0.511 0.000 0.985 600 R HN -0.025 nan 8.270 nan 0.000 0.489 601 F N -0.383 119.554 119.950 -0.022 0.000 2.522 601 F HA 0.254 4.761 4.527 -0.034 0.000 0.324 601 F C 1.047 176.812 175.800 -0.059 0.000 1.077 601 F CA -1.841 56.108 58.000 -0.085 0.000 0.944 601 F CB 1.191 40.090 39.000 -0.169 0.000 1.175 601 F HN -0.143 nan 8.300 nan 0.000 0.468 602 T N -1.371 113.278 114.554 0.158 0.000 2.766 602 T HA 0.103 4.433 4.350 -0.034 0.000 0.295 602 T C 1.118 175.838 174.700 0.033 0.000 1.024 602 T CA -0.556 61.589 62.100 0.076 0.000 1.018 602 T CB 0.535 69.430 68.868 0.045 0.000 1.002 602 T HN 0.447 nan 8.240 nan 0.000 0.532 603 N N 0.788 119.501 118.700 0.023 0.000 2.069 603 N HA -0.107 4.613 4.740 -0.034 0.000 0.191 603 N C 2.252 177.728 175.510 -0.057 0.000 1.031 603 N CA 1.533 54.579 53.050 -0.007 0.000 0.852 603 N CB -0.990 37.522 38.487 0.040 0.000 1.018 603 N HN 0.647 nan 8.380 nan 0.000 0.423 604 S N 1.175 116.850 115.700 -0.043 0.000 2.359 604 S HA -0.133 4.317 4.470 -0.034 0.000 0.224 604 S C 1.792 176.329 174.600 -0.105 0.000 1.035 604 S CA 1.115 59.276 58.200 -0.065 0.000 1.018 604 S CB -0.241 62.935 63.200 -0.040 0.000 0.876 604 S HN 0.441 nan 8.310 nan 0.000 0.448 605 E N 0.498 120.623 120.200 -0.125 0.000 2.058 605 E HA -0.133 4.197 4.350 -0.034 0.000 0.194 605 E C 2.254 178.588 176.600 -0.443 0.000 0.997 605 E CA 1.597 57.843 56.400 -0.257 0.000 0.801 605 E CB -0.429 29.076 29.700 -0.326 0.000 0.746 605 E HN 0.430 nan 8.360 nan 0.000 0.450 606 T N 1.142 115.454 114.554 -0.403 0.000 2.635 606 T HA -0.251 4.079 4.350 -0.034 0.000 0.267 606 T C 2.034 176.474 174.700 -0.435 0.000 1.040 606 T CA 1.539 63.313 62.100 -0.543 0.000 1.156 606 T CB -0.369 68.173 68.868 -0.545 0.000 0.863 606 T HN 0.299 nan 8.240 nan 0.000 0.430 607 A N 1.499 124.145 122.820 -0.289 0.000 1.902 607 A HA -0.159 4.140 4.320 -0.034 0.000 0.217 607 A C 2.249 179.712 177.584 -0.201 0.000 1.181 607 A CA 1.722 53.617 52.037 -0.236 0.000 0.623 607 A CB -0.556 18.340 19.000 -0.174 0.000 0.818 607 A HN 0.601 nan 8.150 nan 0.000 0.443 608 E N -0.894 119.216 120.200 -0.151 0.000 2.031 608 E HA -0.198 4.132 4.350 -0.034 0.000 0.193 608 E C 1.966 178.489 176.600 -0.127 0.000 0.994 608 E CA 1.323 57.654 56.400 -0.115 0.000 0.800 608 E CB -0.425 29.246 29.700 -0.048 0.000 0.752 608 E HN 0.782 nan 8.360 nan 0.000 0.447 609 H N -0.009 118.865 119.070 -0.328 0.000 2.387 609 H HA -0.083 4.453 4.556 -0.034 0.000 0.299 609 H C 2.136 177.319 175.328 -0.241 0.000 1.090 609 H CA 0.575 56.430 56.048 -0.322 0.000 1.332 609 H CB 0.212 29.669 29.762 -0.509 0.000 1.386 609 H HN 0.124 nan 8.280 nan 0.000 0.516 610 I N 0.932 121.407 120.570 -0.159 0.000 2.394 610 I HA -0.143 4.006 4.170 -0.034 0.000 0.251 610 I C 2.691 178.742 176.117 -0.110 0.000 1.136 610 I CA 0.736 61.961 61.300 -0.125 0.000 1.425 610 I CB -1.218 36.668 38.000 -0.190 0.000 1.079 610 I HN 0.146 nan 8.210 nan 0.000 0.425 611 A N -0.058 122.670 122.820 -0.152 0.000 1.969 611 A HA -0.183 4.116 4.320 -0.034 0.000 0.218 611 A C 2.078 179.599 177.584 -0.104 0.000 1.169 611 A CA 0.900 52.851 52.037 -0.145 0.000 0.635 611 A CB -0.563 18.336 19.000 -0.169 0.000 0.810 611 A HN 0.491 nan 8.150 nan 0.000 0.445 612 Q N -1.305 118.427 119.800 -0.113 0.000 2.515 612 Q HA 0.198 4.517 4.340 -0.034 0.000 0.212 612 Q C 1.083 177.050 176.000 -0.055 0.000 0.970 612 Q CA 0.437 56.182 55.803 -0.098 0.000 0.941 612 Q CB -0.107 28.539 28.738 -0.153 0.000 0.998 612 Q HN 0.888 nan 8.270 nan 0.000 0.518 613 G N 0.212 108.996 108.800 -0.027 0.000 2.157 613 G HA2 -0.242 3.698 3.960 -0.034 0.000 0.239 613 G HA3 -0.242 3.698 3.960 -0.034 0.000 0.239 613 G C -0.031 174.894 174.900 0.041 0.000 0.982 613 G CA -0.312 44.796 45.100 0.014 0.000 0.650 613 G HN 0.232 nan 8.290 nan 0.000 0.527 614 L N 0.247 121.489 121.223 0.032 0.000 2.375 614 L HA 0.824 5.144 4.340 -0.034 0.000 0.271 614 L C 0.780 177.693 176.870 0.071 0.000 1.107 614 L CA -0.891 53.997 54.840 0.080 0.000 0.806 614 L CB 0.879 42.995 42.059 0.096 0.000 1.146 614 L HN 0.005 nan 8.230 nan 0.000 0.447 615 R N 1.512 122.063 120.500 0.085 0.000 2.855 615 R HA 0.589 4.908 4.340 -0.034 0.000 0.266 615 R C -0.927 175.285 176.300 -0.147 0.000 1.034 615 R CA -1.155 54.884 56.100 -0.101 0.000 0.944 615 R CB 1.424 31.727 30.300 0.004 0.000 1.219 615 R HN 0.457 nan 8.270 nan 0.000 0.474 616 L N 2.506 123.350 121.223 -0.631 0.000 2.453 616 L HA 0.144 4.464 4.340 -0.034 0.000 0.272 616 L C 0.265 177.096 176.870 -0.065 0.000 1.182 616 L CA -0.271 54.107 54.840 -0.771 0.000 0.858 616 L CB -0.118 40.997 42.059 -1.573 0.000 1.120 616 L HN 0.496 nan 8.230 nan 0.000 0.474 617 Y N 1.347 121.709 120.300 0.102 0.000 2.385 617 Y HA 0.233 4.763 4.550 -0.033 0.000 0.346 617 Y C 0.485 176.490 175.900 0.175 0.000 1.270 617 Y CA -1.212 56.978 58.100 0.151 0.000 1.472 617 Y CB 0.196 38.684 38.460 0.047 0.000 1.354 617 Y HN 0.476 nan 8.280 nan 0.000 0.611 618 R N 2.940 123.339 120.500 -0.168 0.000 2.370 618 R HA 0.274 4.593 4.340 -0.034 0.000 0.309 618 R C -2.631 173.633 176.300 -0.059 0.000 1.059 618 R CA -1.603 54.143 56.100 -0.590 0.000 0.981 618 R CB 0.008 29.663 30.300 -1.076 0.000 0.972 618 R HN 0.515 nan 8.270 nan 0.000 0.437 619 P HA -0.016 nan 4.420 nan 0.000 0.268 619 P C 0.133 177.390 177.300 -0.071 0.000 1.205 619 P CA -0.153 62.871 63.100 -0.125 0.000 0.771 619 P CB 0.540 32.081 31.700 -0.266 0.000 0.858 620 H N 1.946 121.030 119.070 0.022 0.000 2.362 620 H HA -0.157 4.379 4.556 -0.034 0.000 0.294 620 H C 1.576 176.914 175.328 0.016 0.000 1.113 620 H CA 1.692 57.742 56.048 0.003 0.000 1.253 620 H CB -0.535 29.228 29.762 0.002 0.000 1.363 620 H HN 0.388 nan 8.280 nan 0.000 0.494 621 L N 0.239 121.568 121.223 0.177 0.000 2.478 621 L HA 0.099 4.419 4.340 -0.034 0.000 0.223 621 L C 1.190 178.194 176.870 0.224 0.000 1.140 621 L CA 0.016 54.977 54.840 0.201 0.000 0.842 621 L CB -0.030 42.159 42.059 0.216 0.000 0.953 621 L HN 0.072 nan 8.230 nan 0.000 0.452 622 A N 0.321 123.177 122.820 0.060 0.000 2.320 622 A HA 0.428 4.728 4.320 -0.034 0.000 0.287 622 A C 0.646 178.163 177.584 -0.112 0.000 1.181 622 A CA -0.416 51.476 52.037 -0.242 0.000 0.831 622 A CB 0.354 19.069 19.000 -0.475 0.000 1.102 622 A HN 0.279 nan 8.150 nan 0.000 0.513 623 S N 2.120 117.765 115.700 -0.093 0.000 2.589 623 S HA 0.120 4.570 4.470 -0.034 0.000 0.265 623 S C 0.754 175.340 174.600 -0.022 0.000 1.342 623 S CA -0.156 58.023 58.200 -0.034 0.000 1.005 623 S CB 0.587 63.780 63.200 -0.012 0.000 0.909 623 S HN 0.670 nan 8.310 nan 0.000 0.555 624 E N 1.202 121.403 120.200 0.002 0.000 2.118 624 E HA -0.132 4.197 4.350 -0.034 0.000 0.195 624 E C 1.846 178.464 176.600 0.030 0.000 0.992 624 E CA 1.266 57.687 56.400 0.036 0.000 0.804 624 E CB -0.280 29.433 29.700 0.021 0.000 0.741 624 E HN 0.685 nan 8.360 nan 0.000 0.458 625 K N 0.224 120.624 120.400 0.000 0.000 2.057 625 K HA -0.089 4.211 4.320 -0.034 0.000 0.207 625 K C 2.223 178.800 176.600 -0.039 0.000 1.049 625 K CA 1.019 57.298 56.287 -0.014 0.000 0.931 625 K CB -0.048 32.447 32.500 -0.008 0.000 0.714 625 K HN -0.044 nan 8.250 nan 0.000 0.440 626 V N 0.422 120.295 119.914 -0.068 0.000 2.358 626 V HA -0.248 3.851 4.120 -0.034 0.000 0.246 626 V C 2.002 178.015 176.094 -0.134 0.000 1.047 626 V CA 1.579 63.791 62.300 -0.147 0.000 1.035 626 V CB -0.497 31.126 31.823 -0.333 0.000 0.658 626 V HN 0.287 nan 8.190 nan 0.000 0.452 627 Y N 1.514 121.690 120.300 -0.207 0.000 2.224 627 Y HA -0.245 4.284 4.550 -0.034 0.000 0.289 627 Y C 2.624 178.453 175.900 -0.118 0.000 1.146 627 Y CA 2.073 60.081 58.100 -0.154 0.000 1.182 627 Y CB -0.742 37.661 38.460 -0.095 0.000 0.983 627 Y HN 0.240 nan 8.280 nan 0.000 0.524 628 T N 1.125 115.588 114.554 -0.150 0.000 2.720 628 T HA -0.221 4.108 4.350 -0.034 0.000 0.268 628 T C 2.009 176.586 174.700 -0.204 0.000 1.037 628 T CA 2.078 64.066 62.100 -0.187 0.000 1.144 628 T CB -0.454 68.363 68.868 -0.085 0.000 0.864 628 T HN 0.351 nan 8.240 nan 0.000 0.444 629 I N 1.646 122.110 120.570 -0.177 0.000 2.142 629 I HA -0.220 3.929 4.170 -0.034 0.000 0.240 629 I C 2.677 178.612 176.117 -0.302 0.000 1.078 629 I CA 1.608 62.807 61.300 -0.168 0.000 1.343 629 I CB -0.463 37.491 38.000 -0.076 0.000 1.046 629 I HN 0.349 nan 8.210 nan 0.000 0.405 630 M N -0.382 118.969 119.600 -0.414 0.000 2.175 630 M HA -0.260 4.200 4.480 -0.034 0.000 0.264 630 M C 2.463 177.939 176.300 -1.372 0.000 1.063 630 M CA 1.945 56.803 55.300 -0.738 0.000 1.119 630 M CB -0.928 31.341 32.600 -0.551 0.000 1.377 630 M HN 0.166 nan 8.290 nan 0.000 0.415 631 Y N 2.270 121.831 120.300 -1.232 0.000 2.274 631 Y HA -0.200 4.329 4.550 -0.034 0.000 0.290 631 Y C 2.825 178.321 175.900 -0.674 0.000 1.145 631 Y CA 2.039 59.494 58.100 -1.076 0.000 1.203 631 Y CB -0.131 37.821 38.460 -0.848 0.000 0.984 631 Y HN 0.622 nan 8.280 nan 0.000 0.533 632 S N -1.887 113.570 115.700 -0.406 0.000 2.447 632 S HA -0.197 4.253 4.470 -0.034 0.000 0.233 632 S C 1.821 176.239 174.600 -0.304 0.000 1.006 632 S CA 1.137 59.198 58.200 -0.231 0.000 0.957 632 S CB -1.322 61.790 63.200 -0.147 0.000 0.773 632 S HN 0.506 nan 8.310 nan 0.000 0.507 633 C N 0.298 119.265 119.300 -0.556 0.000 2.472 633 C HA 0.178 4.617 4.460 -0.034 0.000 0.278 633 C C 1.105 175.900 174.990 -0.324 0.000 1.447 633 C CA -0.486 58.263 59.018 -0.448 0.000 1.773 633 C CB -1.693 25.703 27.740 -0.574 0.000 1.793 633 C HN 0.751 nan 8.230 nan 0.000 0.544 634 W N -0.446 120.560 121.300 -0.490 0.000 2.966 634 W HA 0.318 4.958 4.660 -0.034 0.000 0.406 634 W C 0.687 177.031 176.519 -0.292 0.000 1.027 634 W CA -1.262 55.602 57.345 -0.801 0.000 1.930 634 W CB -1.579 27.136 29.460 -1.242 0.000 1.144 634 W HN 0.432 nan 8.180 nan 0.000 0.626 635 H N 0.941 120.019 119.070 0.012 0.000 3.001 635 H HA -0.040 4.496 4.556 -0.034 0.000 0.334 635 H C 1.653 177.095 175.328 0.190 0.000 1.034 635 H CA 1.234 57.319 56.048 0.062 0.000 1.420 635 H CB 1.349 31.133 29.762 0.037 0.000 1.405 635 H HN -0.076 nan 8.280 nan 0.000 0.593 636 E N 2.888 123.231 120.200 0.239 0.000 2.110 636 E HA -0.113 4.216 4.350 -0.034 0.000 0.193 636 E C -0.160 176.596 176.600 0.260 0.000 0.988 636 E CA 1.142 57.688 56.400 0.244 0.000 0.804 636 E CB 0.213 29.987 29.700 0.123 0.000 0.745 636 E HN 0.478 nan 8.360 nan 0.000 0.458 637 K N 0.121 120.748 120.400 0.377 0.000 2.285 637 K HA 0.267 4.567 4.320 -0.034 0.000 0.286 637 K C 0.626 177.288 176.600 0.103 0.000 1.072 637 K CA 0.150 56.539 56.287 0.170 0.000 0.913 637 K CB 1.494 34.043 32.500 0.081 0.000 1.067 637 K HN 0.097 nan 8.250 nan 0.000 0.479 638 A N 3.917 126.790 122.820 0.088 0.000 1.892 638 A HA -0.253 4.047 4.320 -0.034 0.000 0.218 638 A C 1.617 179.213 177.584 0.020 0.000 1.188 638 A CA 2.258 54.342 52.037 0.078 0.000 0.631 638 A CB -0.577 18.458 19.000 0.058 0.000 0.822 638 A HN 0.942 nan 8.150 nan 0.000 0.447 639 D N -0.812 119.581 120.400 -0.011 0.000 2.351 639 D HA -0.120 4.500 4.640 -0.034 0.000 0.216 639 D C 1.172 177.416 176.300 -0.094 0.000 0.968 639 D CA 1.044 55.020 54.000 -0.041 0.000 0.899 639 D CB -0.106 40.673 40.800 -0.035 0.000 0.907 639 D HN 0.435 nan 8.370 nan 0.000 0.514 640 E N 0.109 120.209 120.200 -0.167 0.000 2.479 640 E HA 0.089 4.419 4.350 -0.034 0.000 0.193 640 E C 0.313 176.804 176.600 -0.180 0.000 1.049 640 E CA -0.014 56.208 56.400 -0.297 0.000 0.870 640 E CB 0.245 29.470 29.700 -0.792 0.000 0.944 640 E HN 0.451 nan 8.360 nan 0.000 0.492 641 R N 1.979 122.433 120.500 -0.078 0.000 2.490 641 R HA 0.215 4.535 4.340 -0.034 0.000 0.278 641 R C -2.060 174.184 176.300 -0.093 0.000 1.069 641 R CA -1.479 54.594 56.100 -0.045 0.000 1.080 641 R CB 0.172 30.479 30.300 0.012 0.000 1.030 641 R HN -0.034 nan 8.270 nan 0.000 0.491 642 P HA 0.019 nan 4.420 nan 0.000 0.275 642 P C -0.353 176.825 177.300 -0.204 0.000 1.266 642 P CA -0.315 62.700 63.100 -0.141 0.000 0.793 642 P CB 0.497 32.112 31.700 -0.142 0.000 1.074 643 T N -2.916 111.533 114.554 -0.174 0.000 2.824 643 T HA 0.276 4.606 4.350 -0.034 0.000 0.277 643 T C 1.086 175.616 174.700 -0.283 0.000 0.975 643 T CA -0.284 61.692 62.100 -0.207 0.000 0.966 643 T CB -0.069 68.754 68.868 -0.074 0.000 1.054 643 T HN 0.089 nan 8.240 nan 0.000 0.533 644 F N 0.163 120.050 119.950 -0.104 0.000 2.293 644 F HA 0.131 4.640 4.527 -0.030 0.000 0.300 644 F C 2.584 178.303 175.800 -0.135 0.000 1.086 644 F CA 0.977 58.870 58.000 -0.179 0.000 1.375 644 F CB -0.465 38.413 39.000 -0.203 0.000 1.045 644 F HN 0.619 nan 8.300 nan 0.000 0.516 645 K N 0.728 121.172 120.400 0.074 0.000 2.063 645 K HA -0.186 4.114 4.320 -0.034 0.000 0.208 645 K C 2.042 178.645 176.600 0.004 0.000 1.048 645 K CA 1.570 57.878 56.287 0.034 0.000 0.928 645 K CB -0.315 32.200 32.500 0.025 0.000 0.713 645 K HN 0.240 nan 8.250 nan 0.000 0.442 646 I N 0.887 121.441 120.570 -0.026 0.000 2.233 646 I HA -0.275 3.875 4.170 -0.034 0.000 0.243 646 I C 2.128 178.222 176.117 -0.038 0.000 1.093 646 I CA 0.883 62.162 61.300 -0.035 0.000 1.380 646 I CB -0.130 37.838 38.000 -0.055 0.000 1.067 646 I HN 0.153 nan 8.210 nan 0.000 0.413 647 L N -0.146 121.036 121.223 -0.068 0.000 2.042 647 L HA -0.254 4.066 4.340 -0.034 0.000 0.210 647 L C 2.544 179.417 176.870 0.004 0.000 1.076 647 L CA 1.006 55.818 54.840 -0.046 0.000 0.749 647 L CB -0.590 41.399 42.059 -0.117 0.000 0.893 647 L HN 0.283 nan 8.230 nan 0.000 0.432 648 L N -0.485 120.740 121.223 0.004 0.000 1.955 648 L HA -0.261 4.059 4.340 -0.034 0.000 0.213 648 L C 2.806 179.694 176.870 0.029 0.000 1.072 648 L CA 2.218 57.073 54.840 0.024 0.000 0.755 648 L CB -0.860 41.212 42.059 0.022 0.000 0.888 648 L HN 0.221 nan 8.230 nan 0.000 0.432 649 S N -0.530 115.181 115.700 0.019 0.000 2.380 649 S HA -0.242 4.207 4.470 -0.034 0.000 0.229 649 S C 1.884 176.495 174.600 0.018 0.000 1.043 649 S CA 1.780 59.991 58.200 0.017 0.000 1.038 649 S CB -0.477 62.729 63.200 0.010 0.000 0.872 649 S HN 0.652 nan 8.310 nan 0.000 0.456 650 N N 1.330 120.038 118.700 0.013 0.000 2.084 650 N HA 0.010 4.730 4.740 -0.034 0.000 0.190 650 N C 1.807 177.334 175.510 0.029 0.000 1.030 650 N CA 1.564 54.622 53.050 0.013 0.000 0.849 650 N CB -0.681 37.806 38.487 0.000 0.000 1.012 650 N HN 0.463 nan 8.380 nan 0.000 0.423 651 I N 1.106 121.706 120.570 0.050 0.000 2.163 651 I HA -0.264 3.885 4.170 -0.034 0.000 0.243 651 I C 2.073 178.226 176.117 0.060 0.000 1.085 651 I CA 0.963 62.307 61.300 0.072 0.000 1.347 651 I CB -0.260 37.809 38.000 0.115 0.000 1.044 651 I HN 0.064 nan 8.210 nan 0.000 0.408 652 L N 0.097 121.351 121.223 0.051 0.000 2.083 652 L HA -0.253 4.066 4.340 -0.034 0.000 0.209 652 L C 2.162 179.054 176.870 0.036 0.000 1.083 652 L CA 1.218 56.084 54.840 0.044 0.000 0.752 652 L CB -0.706 41.376 42.059 0.038 0.000 0.899 652 L HN 0.277 nan 8.230 nan 0.000 0.433 653 D N -0.338 120.080 120.400 0.030 0.000 2.097 653 D HA -0.157 4.463 4.640 -0.034 0.000 0.195 653 D C 2.341 178.656 176.300 0.026 0.000 0.989 653 D CA 1.225 55.239 54.000 0.023 0.000 0.827 653 D CB -0.258 40.552 40.800 0.016 0.000 0.966 653 D HN 0.102 nan 8.370 nan 0.000 0.456 654 V N 0.987 120.918 119.914 0.029 0.000 2.343 654 V HA -0.250 3.849 4.120 -0.034 0.000 0.247 654 V C 2.542 178.660 176.094 0.040 0.000 1.051 654 V CA 1.330 63.649 62.300 0.031 0.000 1.036 654 V CB -0.415 31.428 31.823 0.032 0.000 0.654 654 V HN 0.196 nan 8.190 nan 0.000 0.451 655 M N -0.404 119.224 119.600 0.047 0.000 2.108 655 M HA -0.217 4.243 4.480 -0.034 0.000 0.261 655 M C 1.962 178.285 176.300 0.039 0.000 1.066 655 M CA 1.925 57.254 55.300 0.049 0.000 1.107 655 M CB -0.580 32.051 32.600 0.051 0.000 1.356 655 M HN 0.319 nan 8.290 nan 0.000 0.406 656 D N 0.132 120.552 120.400 0.033 0.000 2.144 656 D HA -0.129 4.490 4.640 -0.034 0.000 0.200 656 D C 1.816 178.131 176.300 0.025 0.000 0.978 656 D CA 1.231 55.248 54.000 0.027 0.000 0.833 656 D CB -0.200 40.614 40.800 0.023 0.000 0.961 656 D HN 0.458 nan 8.370 nan 0.000 0.470 657 E N 0.217 120.432 120.200 0.024 0.000 2.152 657 E HA -0.024 4.306 4.350 -0.034 0.000 0.192 657 E C 0.158 176.773 176.600 0.025 0.000 0.983 657 E CA 0.360 56.773 56.400 0.022 0.000 0.818 657 E CB 0.240 29.951 29.700 0.019 0.000 0.758 657 E HN 0.225 nan 8.360 nan 0.000 0.467 658 E N 0.000 120.219 120.200 0.031 0.000 2.725 658 E HA 0.000 4.330 4.350 -0.034 0.000 0.291 658 E CA 0.000 56.422 56.400 0.036 0.000 0.976 658 E CB 0.000 29.720 29.700 0.033 0.000 0.812 658 E HN 0.000 nan 8.360 nan 0.000 0.440