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 3bxb_1_H DATA FIRST_RESID 4 DATA SEQUENCE LITENMHMKL YMEGTVNNHH FKCTSEGEGK PYEGTQTMRI KVVEGGPLPF DATA SEQUENCE AFDILATSFX XXSKTFINHT QGIPDFFKQS FPEGFTWERV TTYEDGGVLT DATA SEQUENCE ATQDTSLQDG CLIYNVKIRG VNFPSNGPVM QKKTLGWEAS TEMLYPADGG DATA SEQUENCE LEGRSDMALK LVGGGHLICN LKTTYRSKKP AKNLKMPGVY YVDRRLERIK DATA SEQUENCE EADKETYVEQ HEVAVARYCD LPSKL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.819 176.870 -0.085 0.000 1.165 4 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 I N 2.413 122.955 120.570 -0.045 0.000 2.337 5 I HA 0.287 4.456 4.170 -0.002 0.000 0.285 5 I C 0.634 176.826 176.117 0.125 0.000 1.041 5 I CA 0.113 61.373 61.300 -0.068 0.000 1.199 5 I CB 0.573 38.489 38.000 -0.140 0.000 1.370 5 I HN 0.252 nan 8.210 nan 0.000 0.470 6 T N 1.858 116.460 114.554 0.079 0.000 2.867 6 T HA 0.328 4.677 4.350 -0.002 0.000 0.286 6 T C 1.039 175.853 174.700 0.190 0.000 1.022 6 T CA -0.367 61.804 62.100 0.117 0.000 0.933 6 T CB 1.504 70.409 68.868 0.061 0.000 1.280 6 T HN 0.370 nan 8.240 nan 0.000 0.566 7 E N 0.323 120.599 120.200 0.127 0.000 2.158 7 E HA 0.068 4.417 4.350 -0.002 0.000 0.191 7 E C 0.080 176.775 176.600 0.158 0.000 0.982 7 E CA 0.747 57.237 56.400 0.150 0.000 0.823 7 E CB 0.078 29.816 29.700 0.062 0.000 0.766 7 E HN 0.523 nan 8.360 nan 0.000 0.468 8 N N 0.104 118.883 118.700 0.131 0.000 2.346 8 N HA 0.320 5.059 4.740 -0.002 0.000 0.289 8 N C -0.761 174.851 175.510 0.169 0.000 1.027 8 N CA -0.253 52.889 53.050 0.152 0.000 0.864 8 N CB 1.760 40.315 38.487 0.114 0.000 1.370 8 N HN -0.018 nan 8.380 nan 0.000 0.481 9 M N 1.183 120.931 119.600 0.247 0.000 2.667 9 M HA 0.370 4.849 4.480 -0.002 0.000 0.286 9 M C -1.017 175.501 176.300 0.364 0.000 1.270 9 M CA -0.836 54.635 55.300 0.286 0.000 0.826 9 M CB 2.772 35.476 32.600 0.174 0.000 1.743 9 M HN 0.533 nan 8.290 nan 0.000 0.460 10 H N 0.219 119.357 119.070 0.114 0.000 2.821 10 H HA 0.864 5.419 4.556 -0.002 0.000 0.373 10 H C -2.022 173.306 175.328 -0.002 0.000 1.165 10 H CA -1.192 54.886 56.048 0.049 0.000 1.154 10 H CB 1.370 31.139 29.762 0.012 0.000 1.765 10 H HN 0.626 nan 8.280 nan 0.000 0.549 11 M N 0.927 120.469 119.600 -0.097 0.000 2.550 11 M HA 0.508 4.987 4.480 -0.002 0.000 0.292 11 M C -0.800 175.344 176.300 -0.260 0.000 1.221 11 M CA -0.611 54.509 55.300 -0.301 0.000 0.873 11 M CB 3.067 35.414 32.600 -0.421 0.000 1.727 11 M HN 0.530 nan 8.290 nan 0.000 0.459 12 K N 1.395 121.578 120.400 -0.363 0.000 2.397 12 K HA 0.825 5.144 4.320 -0.002 0.000 0.253 12 K C -2.095 174.278 176.600 -0.377 0.000 0.932 12 K CA -0.610 55.492 56.287 -0.308 0.000 0.795 12 K CB 2.187 34.539 32.500 -0.246 0.000 1.159 12 K HN 0.827 nan 8.250 nan 0.000 0.424 13 L N 4.120 125.140 121.223 -0.338 0.000 2.385 13 L HA 0.535 4.873 4.340 -0.002 0.000 0.273 13 L C -1.785 174.868 176.870 -0.363 0.000 0.990 13 L CA -0.643 54.089 54.840 -0.180 0.000 0.821 13 L CB 0.991 43.160 42.059 0.183 0.000 1.279 13 L HN 0.593 nan 8.230 nan 0.000 0.412 14 Y N 5.321 125.678 120.300 0.096 0.000 2.335 14 Y HA 0.618 5.167 4.550 -0.002 0.000 0.338 14 Y C 0.067 175.975 175.900 0.013 0.000 0.977 14 Y CA -0.554 57.581 58.100 0.060 0.000 1.114 14 Y CB 1.832 40.308 38.460 0.027 0.000 1.182 14 Y HN 0.515 nan 8.280 nan 0.000 0.463 15 M N 4.015 123.692 119.600 0.129 0.000 2.530 15 M HA 0.561 5.040 4.480 -0.002 0.000 0.307 15 M C -1.385 174.843 176.300 -0.121 0.000 1.161 15 M CA -0.314 54.974 55.300 -0.020 0.000 0.903 15 M CB 2.651 35.222 32.600 -0.048 0.000 1.711 15 M HN 0.915 nan 8.290 nan 0.000 0.451 16 E N 2.549 122.583 120.200 -0.276 0.000 2.447 16 E HA 0.910 5.259 4.350 -0.002 0.000 0.279 16 E C -0.868 175.351 176.600 -0.635 0.000 1.053 16 E CA -0.829 55.249 56.400 -0.536 0.000 0.840 16 E CB 1.964 31.495 29.700 -0.282 0.000 1.409 16 E HN 0.952 nan 8.360 nan 0.000 0.461 17 G N -0.256 108.059 108.800 -0.807 0.000 2.339 17 G HA2 0.382 4.341 3.960 -0.002 0.000 0.275 17 G HA3 0.382 4.341 3.960 -0.002 0.000 0.275 17 G C -1.360 173.390 174.900 -0.249 0.000 1.323 17 G CA -0.199 44.644 45.100 -0.429 0.000 0.927 17 G HN 0.701 nan 8.290 nan 0.000 0.486 18 T N -0.259 114.351 114.554 0.093 0.000 2.971 18 T HA 0.593 4.942 4.350 -0.002 0.000 0.304 18 T C -1.039 173.776 174.700 0.193 0.000 1.038 18 T CA -0.402 61.830 62.100 0.220 0.000 1.007 18 T CB 2.001 70.960 68.868 0.151 0.000 1.055 18 T HN 1.050 nan 8.240 nan 0.000 0.451 19 V N 3.874 123.878 119.914 0.150 0.000 2.376 19 V HA 0.410 4.528 4.120 -0.002 0.000 0.287 19 V C -0.034 176.073 176.094 0.023 0.000 1.015 19 V CA -0.997 61.222 62.300 -0.135 0.000 0.834 19 V CB 1.029 32.244 31.823 -1.012 0.000 1.001 19 V HN 1.001 nan 8.190 nan 0.000 0.428 20 N N 4.446 123.210 118.700 0.106 0.000 2.725 20 N HA -0.210 4.529 4.740 -0.002 0.000 0.251 20 N C 0.745 176.349 175.510 0.157 0.000 1.031 20 N CA 1.268 54.402 53.050 0.140 0.000 0.720 20 N CB -1.084 37.484 38.487 0.135 0.000 0.930 20 N HN 0.938 nan 8.380 nan 0.000 0.543 21 N N -1.794 117.001 118.700 0.159 0.000 2.980 21 N HA -0.244 4.495 4.740 -0.002 0.000 0.213 21 N C -0.864 174.772 175.510 0.210 0.000 0.892 21 N CA 1.527 54.672 53.050 0.158 0.000 1.025 21 N CB -0.983 37.582 38.487 0.131 0.000 1.030 21 N HN 0.763 nan 8.380 nan 0.000 0.585 22 H N 1.216 120.396 119.070 0.183 0.000 2.638 22 H HA 0.190 4.745 4.556 -0.002 0.000 0.303 22 H C -0.430 175.095 175.328 0.328 0.000 1.034 22 H CA -0.288 55.900 56.048 0.233 0.000 1.225 22 H CB 0.105 30.008 29.762 0.235 0.000 1.394 22 H HN 0.297 nan 8.280 nan 0.000 0.477 23 H N 6.142 125.139 119.070 -0.122 0.000 2.771 23 H HA 0.150 4.705 4.556 -0.002 0.000 0.364 23 H C -0.897 174.525 175.328 0.156 0.000 1.133 23 H CA 0.622 56.680 56.048 0.016 0.000 1.423 23 H CB 0.442 30.168 29.762 -0.060 0.000 1.425 23 H HN 0.608 nan 8.280 nan 0.000 0.606 24 F N 0.793 120.375 119.950 -0.614 0.000 2.713 24 F HA 0.579 5.105 4.527 -0.002 0.000 0.311 24 F C -2.001 173.582 175.800 -0.362 0.000 1.141 24 F CA -1.126 56.719 58.000 -0.257 0.000 0.939 24 F CB 1.361 40.431 39.000 0.118 0.000 1.325 24 F HN 0.314 nan 8.300 nan 0.000 0.453 25 K N 1.589 121.938 120.400 -0.084 0.000 2.435 25 K HA 0.783 5.101 4.320 -0.002 0.000 0.251 25 K C -1.865 174.874 176.600 0.232 0.000 0.954 25 K CA -0.812 55.419 56.287 -0.093 0.000 0.820 25 K CB 2.416 34.934 32.500 0.031 0.000 1.292 25 K HN 0.847 nan 8.250 nan 0.000 0.436 26 C N 0.688 120.131 119.300 0.237 0.000 2.898 26 C HA 0.677 5.136 4.460 -0.002 0.000 0.304 26 C C -0.214 174.953 174.990 0.296 0.000 1.237 26 C CA -0.577 58.663 59.018 0.370 0.000 1.529 26 C CB 1.926 30.028 27.740 0.603 0.000 2.021 26 C HN 0.952 nan 8.230 nan 0.000 0.474 27 T N -0.544 114.175 114.554 0.276 0.000 2.906 27 T HA 0.906 5.255 4.350 -0.002 0.000 0.295 27 T C -0.772 174.031 174.700 0.171 0.000 1.075 27 T CA -0.388 61.820 62.100 0.179 0.000 1.005 27 T CB 1.763 70.707 68.868 0.128 0.000 1.136 27 T HN 1.349 nan 8.240 nan 0.000 0.498 28 S N 0.490 116.240 115.700 0.083 0.000 2.535 28 S HA 0.654 5.123 4.470 -0.002 0.000 0.272 28 S C -1.251 173.341 174.600 -0.014 0.000 1.149 28 S CA -0.928 57.309 58.200 0.062 0.000 0.888 28 S CB 1.662 64.947 63.200 0.142 0.000 1.110 28 S HN 1.199 nan 8.310 nan 0.000 0.463 29 E N 1.707 121.901 120.200 -0.011 0.000 2.249 29 E HA 0.942 5.291 4.350 -0.002 0.000 0.263 29 E C 0.251 176.842 176.600 -0.016 0.000 0.950 29 E CA -0.763 55.625 56.400 -0.020 0.000 0.827 29 E CB 1.460 31.165 29.700 0.008 0.000 1.220 29 E HN 1.190 nan 8.360 nan 0.000 0.411 30 G N -0.003 108.787 108.800 -0.017 0.000 2.430 30 G HA2 0.506 4.464 3.960 -0.002 0.000 0.300 30 G HA3 0.506 4.464 3.960 -0.002 0.000 0.300 30 G C -1.710 173.188 174.900 -0.003 0.000 1.330 30 G CA -0.455 44.631 45.100 -0.024 0.000 0.813 30 G HN 0.822 nan 8.290 nan 0.000 0.487 31 E N -0.804 119.381 120.200 -0.024 0.000 2.390 31 E HA 0.733 5.082 4.350 -0.002 0.000 0.280 31 E C -0.449 176.145 176.600 -0.010 0.000 0.992 31 E CA -0.263 56.156 56.400 0.032 0.000 0.790 31 E CB 1.412 31.169 29.700 0.094 0.000 1.248 31 E HN 1.900 nan 8.360 nan 0.000 0.447 32 G N 0.749 109.625 108.800 0.127 0.000 2.548 32 G HA2 0.497 4.456 3.960 -0.002 0.000 0.301 32 G HA3 0.497 4.456 3.960 -0.002 0.000 0.301 32 G C -1.618 173.547 174.900 0.441 0.000 1.349 32 G CA -0.942 44.277 45.100 0.198 0.000 0.792 32 G HN 0.272 nan 8.290 nan 0.000 0.481 33 K N 1.595 122.230 120.400 0.392 0.000 2.299 33 K HA 0.436 4.755 4.320 -0.002 0.000 0.268 33 K C -1.847 174.924 176.600 0.286 0.000 1.075 33 K CA -1.982 54.488 56.287 0.306 0.000 0.936 33 K CB 2.220 34.851 32.500 0.219 0.000 1.228 33 K HN 0.047 nan 8.250 nan 0.000 0.454 34 P HA -0.226 nan 4.420 nan 0.000 0.215 34 P C 0.463 177.652 177.300 -0.185 0.000 1.163 34 P CA 1.547 64.461 63.100 -0.310 0.000 0.894 34 P CB 0.053 31.446 31.700 -0.511 0.000 0.791 35 Y N -1.030 119.281 120.300 0.019 0.000 2.516 35 Y HA -0.000 4.548 4.550 -0.002 0.000 0.291 35 Y C 2.094 178.034 175.900 0.067 0.000 1.131 35 Y CA 0.876 59.002 58.100 0.044 0.000 1.281 35 Y CB -0.624 37.853 38.460 0.029 0.000 1.013 35 Y HN 0.069 nan 8.280 nan 0.000 0.554 36 E N -0.735 119.590 120.200 0.208 0.000 2.474 36 E HA 0.155 4.504 4.350 -0.002 0.000 0.194 36 E C 1.251 177.935 176.600 0.140 0.000 1.041 36 E CA 0.344 56.839 56.400 0.159 0.000 0.874 36 E CB 0.196 29.986 29.700 0.150 0.000 0.914 36 E HN 0.407 nan 8.360 nan 0.000 0.498 37 G N 2.515 111.405 108.800 0.149 0.000 2.295 37 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.287 37 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.287 37 G C 0.158 175.137 174.900 0.131 0.000 1.055 37 G CA 0.727 45.914 45.100 0.145 0.000 0.922 37 G HN 0.286 nan 8.290 nan 0.000 0.503 38 T N -2.586 112.067 114.554 0.166 0.000 2.887 38 T HA 0.817 5.166 4.350 -0.002 0.000 0.288 38 T C -0.593 174.112 174.700 0.009 0.000 1.021 38 T CA -0.043 62.100 62.100 0.071 0.000 1.000 38 T CB 2.568 71.548 68.868 0.187 0.000 1.034 38 T HN 1.362 nan 8.240 nan 0.000 0.467 39 Q N 0.074 119.711 119.800 -0.272 0.000 2.594 39 Q HA 0.622 4.961 4.340 -0.002 0.000 0.278 39 Q C -1.731 174.110 176.000 -0.266 0.000 0.961 39 Q CA -1.083 54.538 55.803 -0.303 0.000 0.844 39 Q CB 1.437 29.838 28.738 -0.562 0.000 1.475 39 Q HN 0.600 nan 8.270 nan 0.000 0.389 40 T N 2.120 116.619 114.554 -0.091 0.000 2.893 40 T HA 0.712 5.061 4.350 -0.002 0.000 0.291 40 T C -0.612 174.047 174.700 -0.069 0.000 1.028 40 T CA -0.786 61.316 62.100 0.004 0.000 0.995 40 T CB 1.205 70.127 68.868 0.090 0.000 1.051 40 T HN 0.494 nan 8.240 nan 0.000 0.470 41 M N 2.311 121.867 119.600 -0.073 0.000 2.263 41 M HA 0.429 4.908 4.480 -0.002 0.000 0.295 41 M C -0.690 175.509 176.300 -0.168 0.000 1.028 41 M CA -0.544 54.697 55.300 -0.098 0.000 0.921 41 M CB 2.564 35.109 32.600 -0.091 0.000 1.601 41 M HN 0.406 nan 8.290 nan 0.000 0.440 42 R N 2.932 123.345 120.500 -0.145 0.000 2.215 42 R HA 0.681 5.020 4.340 -0.002 0.000 0.336 42 R C -0.730 175.407 176.300 -0.271 0.000 0.996 42 R CA -0.233 55.718 56.100 -0.249 0.000 0.847 42 R CB 1.013 31.302 30.300 -0.017 0.000 1.127 42 R HN 0.588 nan 8.270 nan 0.000 0.465 43 I N 2.492 122.760 120.570 -0.503 0.000 2.525 43 I HA 0.364 4.533 4.170 -0.002 0.000 0.301 43 I C 0.061 176.059 176.117 -0.199 0.000 0.992 43 I CA -0.723 60.389 61.300 -0.313 0.000 1.162 43 I CB 1.434 39.160 38.000 -0.458 0.000 1.332 43 I HN 0.238 nan 8.210 nan 0.000 0.458 44 K N 4.607 125.040 120.400 0.055 0.000 2.471 44 K HA 0.447 4.766 4.320 -0.002 0.000 0.252 44 K C -1.288 175.436 176.600 0.207 0.000 0.938 44 K CA -0.766 55.609 56.287 0.148 0.000 0.796 44 K CB 2.626 35.237 32.500 0.186 0.000 1.161 44 K HN 0.259 nan 8.250 nan 0.000 0.425 45 V N 3.318 123.351 119.914 0.198 0.000 2.470 45 V HA 0.023 4.142 4.120 -0.002 0.000 0.276 45 V C 1.130 177.345 176.094 0.201 0.000 1.040 45 V CA -0.064 62.384 62.300 0.247 0.000 1.008 45 V CB 0.910 32.858 31.823 0.209 0.000 0.990 45 V HN 0.680 nan 8.190 nan 0.000 0.477 46 V N 1.425 121.469 119.914 0.216 0.000 3.346 46 V HA 0.565 4.684 4.120 -0.002 0.000 0.309 46 V C 0.124 176.317 176.094 0.164 0.000 1.457 46 V CA 0.118 62.521 62.300 0.172 0.000 1.069 46 V CB -0.091 31.832 31.823 0.168 0.000 0.944 46 V HN 0.870 nan 8.190 nan 0.000 0.449 47 E N -0.875 119.442 120.200 0.196 0.000 2.389 47 E HA 0.476 4.825 4.350 -0.002 0.000 0.281 47 E C 0.589 177.339 176.600 0.250 0.000 1.072 47 E CA 0.135 56.654 56.400 0.197 0.000 0.845 47 E CB 1.343 31.167 29.700 0.206 0.000 1.239 47 E HN 0.580 nan 8.360 nan 0.000 0.434 48 G N 1.591 110.531 108.800 0.234 0.000 2.396 48 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.242 48 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.242 48 G C 0.680 175.782 174.900 0.337 0.000 1.069 48 G CA 0.285 45.545 45.100 0.267 0.000 0.633 48 G HN 0.979 nan 8.290 nan 0.000 0.517 49 G N 2.010 110.953 108.800 0.239 0.000 2.464 49 G HA2 0.401 4.359 3.960 -0.002 0.000 0.231 49 G HA3 0.401 4.359 3.960 -0.002 0.000 0.231 49 G C -1.043 173.926 174.900 0.114 0.000 1.267 49 G CA 0.584 45.768 45.100 0.140 0.000 0.863 49 G HN 0.610 nan 8.290 nan 0.000 0.559 50 P HA 0.257 nan 4.420 nan 0.000 0.286 50 P C 0.184 177.408 177.300 -0.127 0.000 1.269 50 P CA -0.528 62.556 63.100 -0.026 0.000 0.787 50 P CB 1.083 32.757 31.700 -0.043 0.000 0.920 51 L N 5.566 126.634 121.223 -0.259 0.000 2.540 51 L HA 0.033 4.372 4.340 -0.002 0.000 0.276 51 L C -0.871 175.631 176.870 -0.613 0.000 1.212 51 L CA -1.077 53.389 54.840 -0.623 0.000 0.893 51 L CB -0.111 41.341 42.059 -1.012 0.000 1.138 51 L HN 0.319 nan 8.230 nan 0.000 0.491 52 P HA -0.003 nan 4.420 nan 0.000 0.249 52 P C -0.408 176.759 177.300 -0.223 0.000 1.229 52 P CA 0.461 63.349 63.100 -0.355 0.000 0.788 52 P CB -0.033 31.494 31.700 -0.289 0.000 1.072 53 F N -1.604 118.184 119.950 -0.270 0.000 2.579 53 F HA 0.820 5.346 4.527 -0.001 0.000 0.324 53 F C -0.149 175.520 175.800 -0.218 0.000 1.058 53 F CA -2.461 55.378 58.000 -0.269 0.000 0.944 53 F CB 0.359 39.135 39.000 -0.374 0.000 1.245 53 F HN -0.222 nan 8.300 nan 0.000 0.477 54 A N 2.019 124.843 122.820 0.007 0.000 2.545 54 A HA 0.106 4.425 4.320 -0.002 0.000 0.253 54 A C 0.696 178.337 177.584 0.096 0.000 1.074 54 A CA -0.228 51.804 52.037 -0.007 0.000 0.760 54 A CB -0.785 18.191 19.000 -0.039 0.000 1.005 54 A HN 0.970 nan 8.150 nan 0.000 0.506 55 F N 2.052 121.950 119.950 -0.085 0.000 2.236 55 F HA -0.230 4.296 4.527 -0.002 0.000 0.302 55 F C 1.756 177.643 175.800 0.145 0.000 1.073 55 F CA 2.451 60.447 58.000 -0.007 0.000 1.336 55 F CB 0.038 39.003 39.000 -0.059 0.000 1.040 55 F HN 0.766 nan 8.300 nan 0.000 0.507 56 D N 0.957 121.496 120.400 0.232 0.000 2.190 56 D HA -0.243 4.396 4.640 -0.002 0.000 0.200 56 D C 2.241 178.804 176.300 0.439 0.000 0.992 56 D CA 1.983 56.160 54.000 0.294 0.000 0.854 56 D CB -0.531 40.268 40.800 -0.002 0.000 0.936 56 D HN 0.580 nan 8.370 nan 0.000 0.462 57 I N -1.714 119.009 120.570 0.254 0.000 2.916 57 I HA -0.110 4.059 4.170 -0.002 0.000 0.267 57 I C 1.840 178.070 176.117 0.188 0.000 1.263 57 I CA 0.817 62.298 61.300 0.302 0.000 1.471 57 I CB -0.234 37.768 38.000 0.004 0.000 1.089 57 I HN -0.090 nan 8.210 nan 0.000 0.468 58 L N 0.833 122.081 121.223 0.041 0.000 2.513 58 L HA 0.298 4.636 4.340 -0.002 0.000 0.222 58 L C 2.917 179.884 176.870 0.161 0.000 1.096 58 L CA 0.554 55.387 54.840 -0.012 0.000 0.857 58 L CB -0.445 41.481 42.059 -0.222 0.000 1.026 58 L HN 0.251 nan 8.230 nan 0.000 0.469 59 A N 1.032 123.999 122.820 0.245 0.000 1.927 59 A HA -0.271 4.048 4.320 -0.002 0.000 0.220 59 A C 2.362 180.107 177.584 0.269 0.000 1.185 59 A CA 2.593 54.857 52.037 0.378 0.000 0.639 59 A CB -1.051 18.214 19.000 0.441 0.000 0.820 59 A HN 0.499 nan 8.150 nan 0.000 0.451 60 T N -3.572 111.017 114.554 0.060 0.000 3.163 60 T HA 0.065 4.414 4.350 -0.002 0.000 0.260 60 T C 1.511 176.188 174.700 -0.039 0.000 1.156 60 T CA 1.342 63.388 62.100 -0.090 0.000 1.072 60 T CB -0.124 68.575 68.868 -0.282 0.000 0.937 60 T HN 0.239 nan 8.240 nan 0.000 0.528 61 S N 0.151 115.901 115.700 0.084 0.000 2.524 61 S HA 0.370 4.839 4.470 -0.002 0.000 0.216 61 S C 0.168 174.811 174.600 0.071 0.000 0.987 61 S CA -0.387 57.899 58.200 0.144 0.000 0.909 61 S CB -0.175 63.047 63.200 0.036 0.000 0.781 61 S HN 0.508 nan 8.310 nan 0.000 0.521 67 K N 1.133 121.572 120.400 0.064 0.000 2.365 67 K HA 0.058 4.377 4.320 -0.002 0.000 0.199 67 K C 1.607 178.128 176.600 -0.131 0.000 1.045 67 K CA 1.098 57.175 56.287 -0.350 0.000 0.962 67 K CB -0.551 31.220 32.500 -1.215 0.000 0.759 67 K HN 0.629 nan 8.250 nan 0.000 0.469 68 T N 0.581 115.307 114.554 0.287 0.000 3.035 68 T HA -0.020 4.329 4.350 -0.002 0.000 0.268 68 T C 0.515 175.105 174.700 -0.183 0.000 1.109 68 T CA 0.615 62.813 62.100 0.163 0.000 1.119 68 T CB -0.177 68.792 68.868 0.168 0.000 0.900 68 T HN 0.038 nan 8.240 nan 0.000 0.503 69 F N 1.605 121.592 119.950 0.063 0.000 2.759 69 F HA 0.478 5.004 4.527 -0.002 0.000 0.322 69 F C 0.072 175.880 175.800 0.013 0.000 1.199 69 F CA -1.043 56.973 58.000 0.026 0.000 1.272 69 F CB -0.478 38.541 39.000 0.032 0.000 1.467 69 F HN 0.019 nan 8.300 nan 0.000 0.561 70 I N 0.923 121.569 120.570 0.127 0.000 2.418 70 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 70 I C -0.075 176.142 176.117 0.166 0.000 1.008 70 I CA -1.001 60.384 61.300 0.143 0.000 1.104 70 I CB 1.342 39.463 38.000 0.202 0.000 1.264 70 I HN 0.019 nan 8.210 nan 0.000 0.438 71 N N 5.092 123.839 118.700 0.078 0.000 2.416 71 N HA -0.022 4.717 4.740 -0.002 0.000 0.271 71 N C -0.069 175.436 175.510 -0.007 0.000 1.245 71 N CA 0.535 53.625 53.050 0.068 0.000 0.940 71 N CB 0.119 38.644 38.487 0.063 0.000 1.175 71 N HN 0.432 nan 8.380 nan 0.000 0.483 72 H N 0.988 120.049 119.070 -0.015 0.000 2.524 72 H HA 0.114 4.669 4.556 -0.002 0.000 0.297 72 H C 1.435 176.744 175.328 -0.031 0.000 1.115 72 H CA 0.159 56.167 56.048 -0.066 0.000 1.027 72 H CB 0.309 30.005 29.762 -0.109 0.000 1.591 72 H HN 0.632 nan 8.280 nan 0.000 0.543 73 T N -2.101 112.503 114.554 0.084 0.000 2.597 73 T HA -0.292 4.057 4.350 -0.002 0.000 0.267 73 T C 1.493 176.222 174.700 0.049 0.000 1.053 73 T CA 1.038 63.187 62.100 0.082 0.000 1.165 73 T CB -0.130 68.777 68.868 0.064 0.000 0.863 73 T HN 0.417 nan 8.240 nan 0.000 0.427 74 Q N 2.378 122.186 119.800 0.014 0.000 3.107 74 Q HA 0.259 4.598 4.340 -0.002 0.000 0.268 74 Q C 1.107 177.128 176.000 0.036 0.000 1.382 74 Q CA 0.301 56.121 55.803 0.028 0.000 0.927 74 Q CB -1.106 27.650 28.738 0.029 0.000 1.755 74 Q HN 0.826 nan 8.270 nan 0.000 0.545 75 G N 3.240 112.071 108.800 0.052 0.000 2.439 75 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.305 75 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.305 75 G C 0.156 175.098 174.900 0.069 0.000 0.966 75 G CA 0.420 45.564 45.100 0.074 0.000 0.890 75 G HN 0.646 nan 8.290 nan 0.000 0.513 76 I N 1.219 121.736 120.570 -0.089 0.000 2.301 76 I HA 0.224 4.392 4.170 -0.002 0.000 0.292 76 I C -1.823 174.208 176.117 -0.144 0.000 1.046 76 I CA -2.337 58.784 61.300 -0.299 0.000 1.282 76 I CB 1.242 38.826 38.000 -0.693 0.000 1.409 76 I HN -0.144 nan 8.210 nan 0.000 0.484 77 P HA -0.082 nan 4.420 nan 0.000 0.261 77 P C -0.596 176.554 177.300 -0.249 0.000 1.183 77 P CA 0.101 63.133 63.100 -0.114 0.000 0.761 77 P CB 0.357 32.023 31.700 -0.058 0.000 0.785 78 D N 2.784 122.991 120.400 -0.322 0.000 2.339 78 D HA 0.041 4.680 4.640 -0.002 0.000 0.241 78 D C 0.410 176.463 176.300 -0.412 0.000 1.183 78 D CA -0.310 53.304 54.000 -0.643 0.000 0.859 78 D CB 0.192 40.661 40.800 -0.552 0.000 1.067 78 D HN 0.250 nan 8.370 nan 0.000 0.484 79 F N 3.892 123.426 119.950 -0.695 0.000 2.416 79 F HA 0.014 4.539 4.527 -0.002 0.000 0.296 79 F C 1.034 176.381 175.800 -0.754 0.000 1.099 79 F CA 0.817 58.401 58.000 -0.693 0.000 1.427 79 F CB 0.105 38.612 39.000 -0.823 0.000 1.079 79 F HN 0.292 nan 8.300 nan 0.000 0.536 80 F N 0.577 120.359 119.950 -0.280 0.000 2.179 80 F HA 0.051 4.577 4.527 -0.002 0.000 0.292 80 F C 2.232 178.061 175.800 0.048 0.000 1.089 80 F CA 0.851 58.633 58.000 -0.364 0.000 1.295 80 F CB -0.640 38.163 39.000 -0.327 0.000 1.041 80 F HN -0.302 nan 8.300 nan 0.000 0.487 81 K N 0.256 120.760 120.400 0.175 0.000 2.097 81 K HA -0.195 4.124 4.320 -0.002 0.000 0.205 81 K C 2.016 178.728 176.600 0.187 0.000 1.050 81 K CA 1.147 57.570 56.287 0.226 0.000 0.938 81 K CB -0.301 32.172 32.500 -0.044 0.000 0.718 81 K HN 0.276 nan 8.250 nan 0.000 0.442 82 Q N 0.382 120.153 119.800 -0.049 0.000 2.291 82 Q HA -0.078 4.260 4.340 -0.002 0.000 0.206 82 Q C 1.586 177.502 176.000 -0.140 0.000 0.976 82 Q CA 0.996 56.738 55.803 -0.102 0.000 0.875 82 Q CB 0.192 28.809 28.738 -0.201 0.000 0.927 82 Q HN 0.160 nan 8.270 nan 0.000 0.450 83 S N -0.274 115.281 115.700 -0.241 0.000 2.428 83 S HA 0.010 4.479 4.470 -0.002 0.000 0.230 83 S C 0.054 174.477 174.600 -0.296 0.000 1.014 83 S CA 0.180 58.165 58.200 -0.359 0.000 0.957 83 S CB -0.011 62.935 63.200 -0.424 0.000 0.784 83 S HN 0.221 nan 8.310 nan 0.000 0.499 84 F N 2.354 122.308 119.950 0.007 0.000 2.459 84 F HA 0.199 4.725 4.527 -0.002 0.000 0.346 84 F C -0.758 175.036 175.800 -0.010 0.000 1.128 84 F CA -2.055 55.948 58.000 0.006 0.000 1.268 84 F CB 0.026 39.035 39.000 0.015 0.000 1.161 84 F HN -0.020 nan 8.300 nan 0.000 0.583 85 P HA -0.149 nan 4.420 nan 0.000 0.218 85 P C 0.893 178.279 177.300 0.144 0.000 1.149 85 P CA 1.389 64.609 63.100 0.200 0.000 0.817 85 P CB 0.220 31.980 31.700 0.101 0.000 0.785 86 E N 0.163 120.370 120.200 0.011 0.000 2.097 86 E HA 0.050 4.399 4.350 -0.002 0.000 0.196 86 E C 1.387 177.919 176.600 -0.112 0.000 1.000 86 E CA 1.553 57.925 56.400 -0.046 0.000 0.804 86 E CB -0.862 28.796 29.700 -0.070 0.000 0.740 86 E HN 0.417 nan 8.360 nan 0.000 0.454 87 G N -0.868 107.733 108.800 -0.332 0.000 2.631 87 G HA2 0.016 3.975 3.960 -0.002 0.000 0.504 87 G HA3 0.016 3.975 3.960 -0.002 0.000 0.504 87 G C -0.593 174.118 174.900 -0.316 0.000 1.306 87 G CA -0.536 44.246 45.100 -0.531 0.000 0.897 87 G HN 0.402 nan 8.290 nan 0.000 0.520 88 F N -2.242 117.585 119.950 -0.205 0.000 2.711 88 F HA 0.900 5.426 4.527 -0.002 0.000 0.313 88 F C 0.103 175.932 175.800 0.047 0.000 1.141 88 F CA -0.436 57.530 58.000 -0.056 0.000 0.941 88 F CB 1.438 40.438 39.000 0.001 0.000 1.349 88 F HN 1.142 nan 8.300 nan 0.000 0.464 89 T N -1.017 113.766 114.554 0.381 0.000 2.932 89 T HA 0.700 5.049 4.350 -0.002 0.000 0.289 89 T C -1.325 173.668 174.700 0.488 0.000 1.039 89 T CA -0.624 61.615 62.100 0.231 0.000 1.024 89 T CB 2.055 70.963 68.868 0.066 0.000 1.090 89 T HN 1.121 nan 8.240 nan 0.000 0.496 90 W N 1.115 122.565 121.300 0.250 0.000 3.032 90 W HA 0.717 5.376 4.660 -0.002 0.000 0.335 90 W C -1.219 175.282 176.519 -0.030 0.000 1.154 90 W CA -1.053 56.354 57.345 0.104 0.000 1.204 90 W CB 1.210 30.756 29.460 0.144 0.000 1.416 90 W HN 0.999 nan 8.180 nan 0.000 0.521 91 E N 2.323 122.686 120.200 0.271 0.000 2.293 91 E HA 0.738 5.087 4.350 -0.002 0.000 0.270 91 E C -1.512 175.199 176.600 0.185 0.000 0.879 91 E CA -1.135 55.382 56.400 0.196 0.000 0.756 91 E CB 3.438 33.161 29.700 0.037 0.000 1.208 91 E HN 0.551 nan 8.360 nan 0.000 0.428 92 R N 1.637 122.265 120.500 0.213 0.000 2.725 92 R HA 0.544 4.883 4.340 -0.002 0.000 0.277 92 R C -1.962 174.368 176.300 0.050 0.000 0.987 92 R CA -0.908 55.235 56.100 0.071 0.000 0.901 92 R CB 2.565 32.886 30.300 0.034 0.000 1.207 92 R HN 0.461 nan 8.270 nan 0.000 0.463 93 V N 3.031 122.941 119.914 -0.006 0.000 2.444 93 V HA 0.522 4.640 4.120 -0.002 0.000 0.294 93 V C -1.152 174.924 176.094 -0.029 0.000 1.022 93 V CA -0.102 62.197 62.300 -0.001 0.000 0.850 93 V CB 1.955 33.773 31.823 -0.009 0.000 0.992 93 V HN 0.861 nan 8.190 nan 0.000 0.426 94 T N 5.270 119.821 114.554 -0.006 0.000 2.758 94 T HA 0.437 4.786 4.350 -0.002 0.000 0.285 94 T C -0.128 174.540 174.700 -0.053 0.000 0.981 94 T CA -0.102 61.962 62.100 -0.061 0.000 0.965 94 T CB 1.015 69.863 68.868 -0.035 0.000 0.927 94 T HN 0.798 nan 8.240 nan 0.000 0.448 95 T N 4.093 118.570 114.554 -0.128 0.000 2.756 95 T HA 0.407 4.756 4.350 -0.002 0.000 0.290 95 T C -0.668 173.950 174.700 -0.136 0.000 0.985 95 T CA -0.403 61.649 62.100 -0.081 0.000 0.955 95 T CB 0.148 68.981 68.868 -0.058 0.000 0.930 95 T HN 0.378 nan 8.240 nan 0.000 0.451 96 Y N 1.517 121.812 120.300 -0.009 0.000 2.299 96 Y HA 0.209 4.758 4.550 -0.002 0.000 0.326 96 Y C 1.772 177.679 175.900 0.012 0.000 1.164 96 Y CA -0.576 57.550 58.100 0.045 0.000 1.234 96 Y CB 0.853 39.369 38.460 0.093 0.000 1.219 96 Y HN 0.704 nan 8.280 nan 0.000 0.497 97 E N 0.798 121.096 120.200 0.164 0.000 2.204 97 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 97 E C 0.647 177.297 176.600 0.083 0.000 0.989 97 E CA 1.303 57.758 56.400 0.092 0.000 0.824 97 E CB 0.123 29.869 29.700 0.076 0.000 0.756 97 E HN 0.728 nan 8.360 nan 0.000 0.477 98 D N -1.703 118.763 120.400 0.110 0.000 2.342 98 D HA 0.069 4.708 4.640 -0.002 0.000 0.221 98 D C 1.081 177.404 176.300 0.038 0.000 1.101 98 D CA 0.655 54.696 54.000 0.069 0.000 0.837 98 D CB 0.801 41.645 40.800 0.073 0.000 0.938 98 D HN 0.175 nan 8.370 nan 0.000 0.508 99 G N -0.895 107.915 108.800 0.017 0.000 3.876 99 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.203 99 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.203 99 G C 0.694 175.486 174.900 -0.180 0.000 1.162 99 G CA -0.181 44.886 45.100 -0.055 0.000 0.903 99 G HN 0.603 nan 8.290 nan 0.000 0.390 100 G N 0.192 108.780 108.800 -0.353 0.000 2.491 100 G HA2 0.546 4.505 3.960 -0.002 0.000 0.242 100 G HA3 0.546 4.505 3.960 -0.002 0.000 0.242 100 G C -0.378 174.129 174.900 -0.655 0.000 1.266 100 G CA 0.595 45.051 45.100 -1.073 0.000 0.844 100 G HN 1.058 nan 8.290 nan 0.000 0.571 101 V N 2.160 121.675 119.914 -0.665 0.000 2.656 101 V HA 0.546 4.665 4.120 -0.002 0.000 0.307 101 V C -0.281 175.792 176.094 -0.036 0.000 1.051 101 V CA -0.724 61.456 62.300 -0.200 0.000 0.893 101 V CB 1.767 33.521 31.823 -0.115 0.000 0.999 101 V HN 0.682 nan 8.190 nan 0.000 0.426 102 L N 4.779 126.096 121.223 0.157 0.000 2.406 102 L HA 0.695 5.034 4.340 -0.002 0.000 0.270 102 L C 0.182 177.137 176.870 0.142 0.000 0.982 102 L CA 0.077 55.058 54.840 0.235 0.000 0.843 102 L CB 1.924 44.223 42.059 0.400 0.000 1.225 102 L HN 0.902 nan 8.230 nan 0.000 0.412 103 T N 1.780 116.396 114.554 0.105 0.000 2.929 103 T HA 0.920 5.269 4.350 -0.002 0.000 0.284 103 T C -0.258 174.497 174.700 0.091 0.000 1.014 103 T CA -0.407 61.742 62.100 0.081 0.000 1.051 103 T CB 1.977 70.873 68.868 0.047 0.000 1.028 103 T HN 0.802 nan 8.240 nan 0.000 0.485 104 A N 1.993 124.878 122.820 0.108 0.000 2.513 104 A HA 0.730 5.049 4.320 -0.002 0.000 0.296 104 A C -0.108 177.476 177.584 -0.001 0.000 1.052 104 A CA -0.960 51.136 52.037 0.097 0.000 0.714 104 A CB 1.276 20.424 19.000 0.247 0.000 1.279 104 A HN 1.265 nan 8.150 nan 0.000 0.397 105 T N -0.144 114.291 114.554 -0.198 0.000 2.863 105 T HA 0.796 5.145 4.350 -0.002 0.000 0.285 105 T C -0.686 173.655 174.700 -0.599 0.000 1.009 105 T CA -0.696 61.201 62.100 -0.338 0.000 0.989 105 T CB 1.954 70.712 68.868 -0.184 0.000 1.004 105 T HN 0.751 nan 8.240 nan 0.000 0.455 106 Q N 1.329 120.607 119.800 -0.870 0.000 2.345 106 Q HA 0.402 4.740 4.340 -0.002 0.000 0.275 106 Q C -2.167 173.484 176.000 -0.581 0.000 1.063 106 Q CA -0.481 54.758 55.803 -0.939 0.000 0.819 106 Q CB 2.975 30.557 28.738 -1.928 0.000 1.356 106 Q HN 0.939 nan 8.270 nan 0.000 0.418 107 D N 0.698 120.893 120.400 -0.341 0.000 2.505 107 D HA 0.528 5.167 4.640 -0.002 0.000 0.249 107 D C -1.438 174.774 176.300 -0.147 0.000 1.082 107 D CA 0.007 53.888 54.000 -0.199 0.000 0.839 107 D CB 1.646 42.377 40.800 -0.115 0.000 1.317 107 D HN 0.306 nan 8.370 nan 0.000 0.497 108 T N 1.884 116.311 114.554 -0.212 0.000 2.841 108 T HA 0.691 5.040 4.350 -0.002 0.000 0.283 108 T C -0.867 173.740 174.700 -0.156 0.000 1.000 108 T CA -0.755 61.236 62.100 -0.182 0.000 0.977 108 T CB 1.335 69.858 68.868 -0.576 0.000 0.979 108 T HN 0.447 nan 8.240 nan 0.000 0.446 109 S N 1.961 117.693 115.700 0.054 0.000 2.638 109 S HA 0.769 5.237 4.470 -0.002 0.000 0.274 109 S C -1.753 172.978 174.600 0.220 0.000 1.157 109 S CA -0.991 57.282 58.200 0.123 0.000 0.826 109 S CB 1.510 64.740 63.200 0.051 0.000 1.139 109 S HN 0.502 nan 8.310 nan 0.000 0.474 110 L N 1.419 122.782 121.223 0.234 0.000 2.295 110 L HA 0.532 4.871 4.340 -0.002 0.000 0.281 110 L C -0.854 176.038 176.870 0.036 0.000 1.018 110 L CA -0.065 54.824 54.840 0.081 0.000 0.841 110 L CB 0.909 42.988 42.059 0.034 0.000 1.218 110 L HN 0.827 nan 8.230 nan 0.000 0.424 111 Q N 4.435 124.231 119.800 -0.007 0.000 2.394 111 Q HA 0.321 4.659 4.340 -0.002 0.000 0.259 111 Q C -0.881 175.110 176.000 -0.015 0.000 1.021 111 Q CA -0.524 55.279 55.803 0.000 0.000 0.805 111 Q CB 1.001 29.746 28.738 0.012 0.000 1.226 111 Q HN 0.541 nan 8.270 nan 0.000 0.476 112 D N 2.349 122.749 120.400 -0.000 0.000 2.746 112 D HA -0.181 4.458 4.640 -0.002 0.000 0.241 112 D C 0.751 177.060 176.300 0.014 0.000 1.140 112 D CA 1.483 55.491 54.000 0.013 0.000 0.707 112 D CB -0.746 40.072 40.800 0.031 0.000 1.034 112 D HN 1.118 nan 8.370 nan 0.000 0.423 113 G N -0.741 108.048 108.800 -0.019 0.000 2.175 113 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.265 113 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.265 113 G C 0.554 175.363 174.900 -0.151 0.000 0.979 113 G CA 0.680 45.770 45.100 -0.016 0.000 0.663 113 G HN 0.833 nan 8.290 nan 0.000 0.533 114 C N 0.123 119.252 119.300 -0.285 0.000 2.561 114 C HA 0.811 5.270 4.460 -0.002 0.000 0.319 114 C C 0.587 175.368 174.990 -0.349 0.000 1.198 114 C CA -1.243 57.410 59.018 -0.609 0.000 1.665 114 C CB 0.806 28.193 27.740 -0.588 0.000 2.258 114 C HN 0.415 nan 8.230 nan 0.000 0.493 115 L N 5.538 126.540 121.223 -0.369 0.000 2.292 115 L HA 0.547 4.886 4.340 -0.002 0.000 0.284 115 L C -0.315 176.304 176.870 -0.417 0.000 1.065 115 L CA -0.223 54.439 54.840 -0.297 0.000 0.806 115 L CB 0.940 42.865 42.059 -0.224 0.000 1.175 115 L HN 0.484 nan 8.230 nan 0.000 0.431 116 I N 3.786 124.220 120.570 -0.226 0.000 2.410 116 I HA 0.287 4.455 4.170 -0.002 0.000 0.286 116 I C -0.880 175.282 176.117 0.074 0.000 1.009 116 I CA -0.572 60.656 61.300 -0.120 0.000 1.111 116 I CB 1.129 39.139 38.000 0.016 0.000 1.262 116 I HN 0.327 nan 8.210 nan 0.000 0.443 117 Y N 4.398 124.707 120.300 0.015 0.000 2.328 117 Y HA 0.387 4.936 4.550 -0.002 0.000 0.336 117 Y C 0.282 176.201 175.900 0.032 0.000 0.960 117 Y CA -2.150 55.952 58.100 0.002 0.000 1.134 117 Y CB 1.126 39.600 38.460 0.022 0.000 1.166 117 Y HN 0.531 nan 8.280 nan 0.000 0.464 118 N N 1.593 120.388 118.700 0.157 0.000 2.443 118 N HA 0.651 5.390 4.740 -0.002 0.000 0.269 118 N C -1.695 173.782 175.510 -0.055 0.000 0.985 118 N CA -0.754 52.356 53.050 0.099 0.000 0.921 118 N CB 2.092 40.637 38.487 0.096 0.000 1.195 118 N HN 0.149 nan 8.380 nan 0.000 0.492 119 V N 1.579 121.449 119.914 -0.074 0.000 2.417 119 V HA 0.375 4.494 4.120 -0.002 0.000 0.291 119 V C -0.089 175.913 176.094 -0.155 0.000 1.024 119 V CA -0.792 61.398 62.300 -0.184 0.000 0.861 119 V CB 1.259 32.964 31.823 -0.196 0.000 0.985 119 V HN 0.647 nan 8.190 nan 0.000 0.436 120 K N 5.441 125.738 120.400 -0.172 0.000 2.274 120 K HA 0.716 5.035 4.320 -0.002 0.000 0.262 120 K C -1.173 175.366 176.600 -0.102 0.000 0.961 120 K CA -0.497 55.710 56.287 -0.134 0.000 0.833 120 K CB 2.244 34.678 32.500 -0.110 0.000 1.102 120 K HN 0.534 nan 8.250 nan 0.000 0.436 121 I N 2.429 122.952 120.570 -0.078 0.000 2.545 121 I HA 0.416 4.585 4.170 -0.002 0.000 0.292 121 I C -0.540 175.597 176.117 0.032 0.000 1.040 121 I CA -0.907 60.397 61.300 0.007 0.000 1.068 121 I CB 2.142 40.198 38.000 0.092 0.000 1.251 121 I HN 0.517 nan 8.210 nan 0.000 0.424 122 R N 3.660 124.198 120.500 0.063 0.000 2.539 122 R HA 0.550 4.888 4.340 -0.002 0.000 0.295 122 R C -0.945 175.419 176.300 0.107 0.000 1.138 122 R CA -0.343 55.801 56.100 0.073 0.000 0.936 122 R CB 1.748 32.075 30.300 0.045 0.000 1.182 122 R HN 0.867 nan 8.270 nan 0.000 0.459 123 G N 2.800 111.682 108.800 0.137 0.000 2.416 123 G HA2 0.548 4.507 3.960 -0.002 0.000 0.324 123 G HA3 0.548 4.507 3.960 -0.002 0.000 0.324 123 G C -0.817 174.247 174.900 0.272 0.000 1.194 123 G CA -0.378 44.886 45.100 0.274 0.000 0.922 123 G HN 0.485 nan 8.290 nan 0.000 0.467 124 V N 0.653 120.669 119.914 0.171 0.000 3.160 124 V HA 0.787 4.906 4.120 -0.002 0.000 0.310 124 V C 0.653 176.682 176.094 -0.108 0.000 1.181 124 V CA -0.626 61.720 62.300 0.077 0.000 1.047 124 V CB 1.716 33.557 31.823 0.029 0.000 1.068 124 V HN 0.910 nan 8.190 nan 0.000 0.441 125 N N -0.720 117.957 118.700 -0.038 0.000 2.900 125 N HA -0.216 4.523 4.740 -0.002 0.000 0.240 125 N C -0.547 174.896 175.510 -0.112 0.000 0.953 125 N CA 1.491 54.483 53.050 -0.095 0.000 0.950 125 N CB -1.742 36.656 38.487 -0.149 0.000 1.102 125 N HN 0.769 nan 8.380 nan 0.000 0.593 126 F N 1.244 121.175 119.950 -0.030 0.000 2.538 126 F HA 0.239 4.765 4.527 -0.002 0.000 0.371 126 F C -1.276 174.506 175.800 -0.031 0.000 1.087 126 F CA -1.197 56.771 58.000 -0.054 0.000 1.250 126 F CB 0.112 39.046 39.000 -0.109 0.000 1.110 126 F HN -0.035 nan 8.300 nan 0.000 0.570 127 P HA 0.006 nan 4.420 nan 0.000 0.267 127 P C 0.463 177.811 177.300 0.080 0.000 1.209 127 P CA 0.081 63.229 63.100 0.080 0.000 0.763 127 P CB 0.891 32.626 31.700 0.058 0.000 0.816 128 S N 2.112 117.848 115.700 0.061 0.000 2.423 128 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 128 S C 0.946 175.565 174.600 0.031 0.000 1.014 128 S CA 1.094 59.323 58.200 0.048 0.000 0.965 128 S CB -0.893 62.333 63.200 0.043 0.000 0.785 128 S HN 0.418 nan 8.310 nan 0.000 0.495 129 N N 1.341 120.058 118.700 0.028 0.000 2.279 129 N HA 0.368 5.107 4.740 -0.002 0.000 0.226 129 N C 0.322 175.841 175.510 0.016 0.000 1.126 129 N CA 0.038 53.098 53.050 0.017 0.000 0.846 129 N CB 0.722 39.218 38.487 0.015 0.000 1.050 129 N HN 0.514 nan 8.380 nan 0.000 0.502 130 G N 0.567 109.382 108.800 0.024 0.000 2.462 130 G HA2 0.221 4.180 3.960 -0.002 0.000 0.319 130 G HA3 0.221 4.180 3.960 -0.002 0.000 0.319 130 G C -1.511 173.388 174.900 -0.001 0.000 1.171 130 G CA -1.230 43.883 45.100 0.022 0.000 0.920 130 G HN -0.099 nan 8.290 nan 0.000 0.499 131 P HA -0.094 nan 4.420 nan 0.000 0.222 131 P C 1.797 179.059 177.300 -0.062 0.000 1.147 131 P CA 0.500 63.577 63.100 -0.037 0.000 0.790 131 P CB 0.238 31.914 31.700 -0.039 0.000 0.780 132 V N -0.302 119.567 119.914 -0.075 0.000 2.283 132 V HA -0.166 3.953 4.120 -0.002 0.000 0.243 132 V C 2.671 178.708 176.094 -0.095 0.000 1.039 132 V CA 1.631 63.851 62.300 -0.134 0.000 1.016 132 V CB -0.971 30.695 31.823 -0.261 0.000 0.650 132 V HN 0.022 nan 8.190 nan 0.000 0.449 133 M N -0.731 118.832 119.600 -0.062 0.000 2.236 133 M HA -0.007 4.472 4.480 -0.002 0.000 0.266 133 M C 1.943 178.228 176.300 -0.026 0.000 1.070 133 M CA 1.300 56.583 55.300 -0.028 0.000 1.137 133 M CB -0.967 31.638 32.600 0.008 0.000 1.378 133 M HN 0.282 nan 8.290 nan 0.000 0.426 134 Q N 0.495 120.279 119.800 -0.027 0.000 2.365 134 Q HA 0.077 4.416 4.340 -0.002 0.000 0.203 134 Q C -0.057 175.916 176.000 -0.045 0.000 0.929 134 Q CA 0.072 55.857 55.803 -0.031 0.000 0.948 134 Q CB -0.140 28.586 28.738 -0.021 0.000 1.043 134 Q HN 0.406 nan 8.270 nan 0.000 0.505 135 K N 1.309 121.675 120.400 -0.056 0.000 3.393 135 K HA -0.139 4.180 4.320 -0.002 0.000 0.272 135 K C -0.780 175.782 176.600 -0.064 0.000 1.004 135 K CA 0.379 56.626 56.287 -0.068 0.000 0.764 135 K CB -0.386 32.066 32.500 -0.080 0.000 1.373 135 K HN 0.006 nan 8.250 nan 0.000 0.458 136 K N 1.110 121.471 120.400 -0.066 0.000 3.122 136 K HA 0.098 4.417 4.320 -0.002 0.000 0.193 136 K C -0.005 176.543 176.600 -0.087 0.000 1.141 136 K CA -0.124 56.123 56.287 -0.067 0.000 0.975 136 K CB 1.215 33.683 32.500 -0.054 0.000 1.173 136 K HN 0.451 nan 8.250 nan 0.000 0.546 137 T N -2.211 112.282 114.554 -0.101 0.000 2.893 137 T HA 0.613 4.962 4.350 -0.002 0.000 0.291 137 T C 0.397 175.016 174.700 -0.136 0.000 1.028 137 T CA -0.788 61.226 62.100 -0.142 0.000 0.995 137 T CB 1.258 70.008 68.868 -0.196 0.000 1.051 137 T HN 0.192 nan 8.240 nan 0.000 0.470 138 L N 1.926 123.053 121.223 -0.161 0.000 3.122 138 L HA 0.623 4.962 4.340 -0.002 0.000 0.274 138 L C 1.179 177.980 176.870 -0.115 0.000 1.222 138 L CA -0.252 54.517 54.840 -0.118 0.000 1.028 138 L CB -0.024 41.975 42.059 -0.101 0.000 1.386 138 L HN 1.261 nan 8.230 nan 0.000 0.578 139 G N -0.716 107.965 108.800 -0.198 0.000 2.422 139 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.607 139 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.607 139 G C -1.897 172.846 174.900 -0.262 0.000 1.270 139 G CA -0.966 44.030 45.100 -0.173 0.000 0.992 139 G HN 0.034 nan 8.290 nan 0.000 0.499 140 W N 0.988 122.341 121.300 0.088 0.000 2.632 140 W HA 0.622 5.281 4.660 -0.001 0.000 0.328 140 W C 0.434 177.010 176.519 0.094 0.000 1.044 140 W CA -0.771 56.634 57.345 0.099 0.000 1.225 140 W CB 1.530 31.042 29.460 0.087 0.000 1.396 140 W HN 0.516 nan 8.180 nan 0.000 0.499 141 E N 1.482 121.900 120.200 0.363 0.000 2.425 141 E HA 0.244 4.593 4.350 -0.002 0.000 0.258 141 E C 0.478 177.200 176.600 0.204 0.000 1.151 141 E CA -0.019 56.527 56.400 0.243 0.000 0.958 141 E CB 0.318 30.131 29.700 0.190 0.000 0.968 141 E HN 0.516 nan 8.360 nan 0.000 0.451 142 A N 1.489 124.386 122.820 0.129 0.000 2.475 142 A HA 0.288 4.607 4.320 -0.002 0.000 0.239 142 A C 0.422 178.039 177.584 0.054 0.000 1.087 142 A CA 0.481 52.567 52.037 0.083 0.000 0.779 142 A CB 0.167 19.204 19.000 0.062 0.000 1.036 142 A HN 0.601 nan 8.150 nan 0.000 0.506 143 S N -0.807 114.904 115.700 0.018 0.000 2.579 143 S HA 0.770 5.239 4.470 -0.002 0.000 0.272 143 S C -0.698 173.895 174.600 -0.013 0.000 1.141 143 S CA -0.349 57.845 58.200 -0.009 0.000 0.843 143 S CB 1.759 64.926 63.200 -0.056 0.000 1.122 143 S HN 0.906 nan 8.310 nan 0.000 0.468 144 T N 1.680 116.228 114.554 -0.011 0.000 2.848 144 T HA 0.548 4.897 4.350 -0.002 0.000 0.285 144 T C -1.238 173.466 174.700 0.006 0.000 0.995 144 T CA -0.514 61.592 62.100 0.010 0.000 0.970 144 T CB 1.478 70.362 68.868 0.026 0.000 0.976 144 T HN 0.727 nan 8.240 nan 0.000 0.441 145 E N 3.305 123.506 120.200 0.002 0.000 2.171 145 E HA 0.513 4.862 4.350 -0.002 0.000 0.271 145 E C -0.926 175.657 176.600 -0.029 0.000 0.916 145 E CA -0.705 55.678 56.400 -0.029 0.000 0.774 145 E CB 1.389 31.042 29.700 -0.078 0.000 1.128 145 E HN 0.561 nan 8.360 nan 0.000 0.403 146 M N 5.340 124.925 119.600 -0.026 0.000 2.209 146 M HA 0.330 4.809 4.480 -0.002 0.000 0.355 146 M C -1.812 174.362 176.300 -0.211 0.000 1.171 146 M CA -0.653 54.563 55.300 -0.140 0.000 1.069 146 M CB 0.526 33.134 32.600 0.014 0.000 1.622 146 M HN 0.469 nan 8.290 nan 0.000 0.459 147 L N 6.440 127.380 121.223 -0.471 0.000 2.346 147 L HA 0.635 4.974 4.340 -0.002 0.000 0.274 147 L C -1.183 175.536 176.870 -0.251 0.000 1.007 147 L CA -0.425 54.137 54.840 -0.463 0.000 0.818 147 L CB 1.817 43.332 42.059 -0.906 0.000 1.284 147 L HN 0.671 nan 8.230 nan 0.000 0.424 148 Y N 0.989 121.132 120.300 -0.260 0.000 2.544 148 Y HA 0.824 5.373 4.550 -0.002 0.000 0.342 148 Y C -3.048 172.771 175.900 -0.136 0.000 1.062 148 Y CA -3.338 54.662 58.100 -0.167 0.000 1.023 148 Y CB 1.015 39.398 38.460 -0.128 0.000 1.308 148 Y HN 0.328 nan 8.280 nan 0.000 0.457 149 P HA 0.569 nan 4.420 nan 0.000 0.280 149 P C -1.157 176.128 177.300 -0.025 0.000 1.244 149 P CA -0.077 62.981 63.100 -0.070 0.000 0.784 149 P CB 1.333 33.032 31.700 -0.002 0.000 0.913 150 A N 2.519 125.288 122.820 -0.085 0.000 2.511 150 A HA 0.496 4.815 4.320 -0.002 0.000 0.292 150 A C -0.439 177.122 177.584 -0.039 0.000 1.045 150 A CA -0.328 51.686 52.037 -0.037 0.000 0.870 150 A CB 0.371 19.344 19.000 -0.046 0.000 1.361 150 A HN 0.516 nan 8.150 nan 0.000 0.396 151 D N 1.801 122.198 120.400 -0.006 0.000 2.746 151 D HA -0.043 4.596 4.640 -0.002 0.000 0.236 151 D C 1.257 177.566 176.300 0.016 0.000 1.129 151 D CA 3.020 57.023 54.000 0.005 0.000 0.691 151 D CB -1.051 39.750 40.800 0.003 0.000 1.077 151 D HN 2.501 nan 8.370 nan 0.000 0.432 152 G N -2.004 106.808 108.800 0.020 0.000 2.155 152 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.257 152 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.257 152 G C 0.718 175.672 174.900 0.089 0.000 0.983 152 G CA 0.790 45.920 45.100 0.050 0.000 0.676 152 G HN 1.259 nan 8.290 nan 0.000 0.528 153 G N -1.529 107.276 108.800 0.008 0.000 3.086 153 G HA2 0.766 4.725 3.960 -0.002 0.000 0.282 153 G HA3 0.766 4.725 3.960 -0.002 0.000 0.282 153 G C -1.029 173.675 174.900 -0.326 0.000 1.343 153 G CA -1.013 44.045 45.100 -0.069 0.000 0.895 153 G HN 0.669 nan 8.290 nan 0.000 0.557 154 L N 0.241 121.190 121.223 -0.456 0.000 2.381 154 L HA 0.510 4.849 4.340 -0.002 0.000 0.268 154 L C -0.488 176.191 176.870 -0.317 0.000 0.997 154 L CA -0.691 53.864 54.840 -0.474 0.000 0.818 154 L CB 2.480 44.132 42.059 -0.679 0.000 1.310 154 L HN 0.481 nan 8.230 nan 0.000 0.416 155 E N 1.029 120.877 120.200 -0.587 0.000 2.221 155 E HA 0.613 4.961 4.350 -0.002 0.000 0.268 155 E C -0.537 175.752 176.600 -0.519 0.000 0.933 155 E CA -0.680 55.347 56.400 -0.621 0.000 0.809 155 E CB 2.600 31.811 29.700 -0.815 0.000 1.190 155 E HN 0.715 nan 8.360 nan 0.000 0.406 156 G N 1.587 110.247 108.800 -0.233 0.000 2.495 156 G HA2 0.546 4.505 3.960 -0.002 0.000 0.318 156 G HA3 0.546 4.505 3.960 -0.002 0.000 0.318 156 G C -0.691 174.185 174.900 -0.039 0.000 1.257 156 G CA -0.543 44.517 45.100 -0.066 0.000 0.962 156 G HN 0.150 nan 8.290 nan 0.000 0.483 157 R N 0.276 120.785 120.500 0.016 0.000 2.628 157 R HA 0.798 5.137 4.340 -0.002 0.000 0.288 157 R C -1.140 175.149 176.300 -0.019 0.000 0.980 157 R CA -0.794 55.315 56.100 0.015 0.000 0.891 157 R CB 1.881 32.225 30.300 0.074 0.000 1.188 157 R HN 0.606 nan 8.270 nan 0.000 0.450 158 S N 1.238 116.909 115.700 -0.049 0.000 2.543 158 S HA 0.377 4.845 4.470 -0.002 0.000 0.274 158 S C -1.865 172.690 174.600 -0.075 0.000 1.149 158 S CA -0.761 57.401 58.200 -0.062 0.000 0.866 158 S CB 1.358 64.501 63.200 -0.096 0.000 1.111 158 S HN 0.467 nan 8.310 nan 0.000 0.457 159 D N 3.164 123.529 120.400 -0.057 0.000 2.248 159 D HA 0.509 5.147 4.640 -0.002 0.000 0.246 159 D C -0.655 175.619 176.300 -0.044 0.000 1.027 159 D CA -0.360 53.609 54.000 -0.051 0.000 0.853 159 D CB 1.654 42.438 40.800 -0.027 0.000 1.243 159 D HN 0.475 nan 8.370 nan 0.000 0.462 160 M N 1.040 120.625 119.600 -0.024 0.000 2.457 160 M HA 0.525 5.004 4.480 -0.002 0.000 0.300 160 M C -1.089 175.369 176.300 0.262 0.000 1.141 160 M CA -0.810 54.523 55.300 0.054 0.000 0.901 160 M CB 2.671 35.170 32.600 -0.167 0.000 1.687 160 M HN 0.376 nan 8.290 nan 0.000 0.449 161 A N 2.863 125.898 122.820 0.358 0.000 2.318 161 A HA 0.810 5.128 4.320 -0.002 0.000 0.317 161 A C -1.579 176.291 177.584 0.478 0.000 1.159 161 A CA -0.583 51.664 52.037 0.351 0.000 0.799 161 A CB 0.991 20.052 19.000 0.102 0.000 1.194 161 A HN 0.780 nan 8.150 nan 0.000 0.479 162 L N 2.352 123.730 121.223 0.258 0.000 2.305 162 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 162 L C -0.089 176.707 176.870 -0.123 0.000 1.013 162 L CA -0.236 54.472 54.840 -0.220 0.000 0.819 162 L CB 1.161 42.852 42.059 -0.615 0.000 1.227 162 L HN 0.668 nan 8.230 nan 0.000 0.417 163 K N 5.320 125.602 120.400 -0.196 0.000 2.412 163 K HA 0.352 4.671 4.320 -0.002 0.000 0.281 163 K C -0.920 175.536 176.600 -0.241 0.000 1.027 163 K CA 0.152 56.264 56.287 -0.293 0.000 0.989 163 K CB 0.479 32.852 32.500 -0.212 0.000 0.935 163 K HN 0.567 nan 8.250 nan 0.000 0.475 164 L N 2.512 123.597 121.223 -0.232 0.000 2.331 164 L HA 0.325 4.664 4.340 -0.002 0.000 0.275 164 L C -0.147 176.650 176.870 -0.121 0.000 1.022 164 L CA -1.351 53.401 54.840 -0.147 0.000 0.812 164 L CB 1.708 43.704 42.059 -0.105 0.000 1.257 164 L HN 0.275 nan 8.230 nan 0.000 0.435 165 V N 2.362 122.222 119.914 -0.091 0.000 2.425 165 V HA 0.256 4.375 4.120 -0.002 0.000 0.276 165 V C 1.005 177.064 176.094 -0.057 0.000 1.017 165 V CA 1.594 63.852 62.300 -0.070 0.000 1.062 165 V CB 0.134 31.922 31.823 -0.058 0.000 0.997 165 V HN 1.128 nan 8.190 nan 0.000 0.476 166 G N 3.511 112.278 108.800 -0.054 0.000 2.260 166 G HA2 0.145 4.104 3.960 -0.002 0.000 0.179 166 G HA3 0.145 4.104 3.960 -0.002 0.000 0.179 166 G C 0.847 175.720 174.900 -0.045 0.000 1.002 166 G CA 0.210 45.286 45.100 -0.041 0.000 0.677 166 G HN 1.805 nan 8.290 nan 0.000 0.486 167 G N -0.899 107.859 108.800 -0.070 0.000 2.491 167 G HA2 0.253 4.212 3.960 -0.002 0.000 0.203 167 G HA3 0.253 4.212 3.960 -0.002 0.000 0.203 167 G C 1.566 176.395 174.900 -0.118 0.000 1.052 167 G CA 1.071 46.125 45.100 -0.076 0.000 0.675 167 G HN 1.907 nan 8.290 nan 0.000 0.504 168 G N -0.326 108.420 108.800 -0.089 0.000 2.468 168 G HA2 0.523 4.482 3.960 -0.002 0.000 0.264 168 G HA3 0.523 4.482 3.960 -0.002 0.000 0.264 168 G C -0.391 174.385 174.900 -0.207 0.000 1.460 168 G CA 0.241 45.306 45.100 -0.058 0.000 1.060 168 G HN 0.709 nan 8.290 nan 0.000 0.543 169 H N -2.286 116.791 119.070 0.012 0.000 2.806 169 H HA 0.497 5.052 4.556 -0.002 0.000 0.367 169 H C -1.099 174.250 175.328 0.035 0.000 1.136 169 H CA -0.642 55.417 56.048 0.018 0.000 1.178 169 H CB 2.246 32.029 29.762 0.035 0.000 1.718 169 H HN 0.388 nan 8.280 nan 0.000 0.540 170 L N 3.851 125.173 121.223 0.165 0.000 2.296 170 L HA 0.437 4.776 4.340 -0.002 0.000 0.286 170 L C -1.305 175.701 176.870 0.227 0.000 1.023 170 L CA -0.530 54.413 54.840 0.172 0.000 0.812 170 L CB 0.506 42.657 42.059 0.152 0.000 1.223 170 L HN 0.491 nan 8.230 nan 0.000 0.421 171 I N 4.376 125.061 120.570 0.192 0.000 2.498 171 I HA 0.493 4.662 4.170 -0.002 0.000 0.301 171 I C 0.053 176.227 176.117 0.095 0.000 0.984 171 I CA -0.525 60.865 61.300 0.151 0.000 1.204 171 I CB 1.108 39.158 38.000 0.084 0.000 1.362 171 I HN 0.835 nan 8.210 nan 0.000 0.471 172 C N 3.871 123.171 119.300 0.001 0.000 2.888 172 C HA 0.587 5.046 4.460 -0.002 0.000 0.308 172 C C -0.620 174.274 174.990 -0.160 0.000 1.213 172 C CA -0.871 58.021 59.018 -0.209 0.000 1.461 172 C CB 1.762 29.076 27.740 -0.710 0.000 1.934 172 C HN 0.900 nan 8.230 nan 0.000 0.474 173 N N 1.000 119.604 118.700 -0.161 0.000 2.417 173 N HA 0.729 5.468 4.740 -0.002 0.000 0.300 173 N C -1.730 173.693 175.510 -0.145 0.000 1.102 173 N CA -0.380 52.598 53.050 -0.120 0.000 0.886 173 N CB 1.369 39.810 38.487 -0.076 0.000 1.203 173 N HN 0.686 nan 8.380 nan 0.000 0.496 174 L N 2.884 124.028 121.223 -0.132 0.000 2.325 174 L HA 0.425 4.764 4.340 -0.002 0.000 0.281 174 L C -0.307 176.497 176.870 -0.111 0.000 1.004 174 L CA -0.354 54.400 54.840 -0.143 0.000 0.823 174 L CB 1.589 43.536 42.059 -0.186 0.000 1.236 174 L HN 0.353 nan 8.230 nan 0.000 0.415 175 K N 2.657 122.995 120.400 -0.103 0.000 2.425 175 K HA 0.679 4.998 4.320 -0.002 0.000 0.259 175 K C -0.921 175.596 176.600 -0.139 0.000 0.978 175 K CA -0.506 55.725 56.287 -0.092 0.000 0.883 175 K CB 1.735 34.201 32.500 -0.057 0.000 1.110 175 K HN 0.481 nan 8.250 nan 0.000 0.436 176 T N 1.303 115.728 114.554 -0.214 0.000 2.863 176 T HA 0.344 4.693 4.350 -0.002 0.000 0.285 176 T C -0.419 174.001 174.700 -0.466 0.000 1.009 176 T CA -0.565 61.312 62.100 -0.371 0.000 0.989 176 T CB 1.798 70.317 68.868 -0.582 0.000 1.004 176 T HN 0.294 nan 8.240 nan 0.000 0.455 177 T N 2.984 117.285 114.554 -0.422 0.000 2.792 177 T HA 0.534 4.883 4.350 -0.002 0.000 0.280 177 T C -1.238 173.269 174.700 -0.322 0.000 0.990 177 T CA -0.492 61.410 62.100 -0.331 0.000 0.960 177 T CB 0.356 69.138 68.868 -0.143 0.000 0.939 177 T HN 0.407 nan 8.240 nan 0.000 0.439 178 Y N 2.119 122.441 120.300 0.035 0.000 2.352 178 Y HA 0.641 5.190 4.550 -0.002 0.000 0.339 178 Y C 0.717 176.725 175.900 0.180 0.000 0.992 178 Y CA -1.138 57.069 58.100 0.178 0.000 1.100 178 Y CB 1.289 39.838 38.460 0.147 0.000 1.192 178 Y HN 0.348 nan 8.280 nan 0.000 0.458 179 R N 1.113 121.878 120.500 0.441 0.000 2.561 179 R HA 0.521 4.860 4.340 -0.002 0.000 0.297 179 R C -0.727 175.785 176.300 0.352 0.000 0.969 179 R CA -0.853 55.459 56.100 0.354 0.000 0.879 179 R CB 2.180 32.596 30.300 0.194 0.000 1.178 179 R HN 0.577 nan 8.270 nan 0.000 0.445 180 S N 0.994 116.839 115.700 0.241 0.000 2.565 180 S HA 0.136 4.604 4.470 -0.002 0.000 0.274 180 S C 0.652 175.255 174.600 0.005 0.000 1.309 180 S CA -0.379 57.802 58.200 -0.031 0.000 1.043 180 S CB 0.750 63.757 63.200 -0.322 0.000 0.939 180 S HN 0.553 nan 8.310 nan 0.000 0.504 181 K N 1.847 122.230 120.400 -0.029 0.000 2.314 181 K HA 0.109 4.428 4.320 -0.002 0.000 0.198 181 K C 0.636 177.207 176.600 -0.048 0.000 1.045 181 K CA 0.224 56.494 56.287 -0.028 0.000 0.988 181 K CB 0.115 32.594 32.500 -0.035 0.000 0.783 181 K HN 0.447 nan 8.250 nan 0.000 0.484 182 K N 2.430 122.779 120.400 -0.086 0.000 2.382 182 K HA 0.082 4.400 4.320 -0.002 0.000 0.275 182 K C -2.479 174.085 176.600 -0.061 0.000 1.009 182 K CA -1.691 54.548 56.287 -0.081 0.000 0.970 182 K CB 0.449 32.877 32.500 -0.120 0.000 0.934 182 K HN -0.254 nan 8.250 nan 0.000 0.479 183 P HA -0.054 nan 4.420 nan 0.000 0.267 183 P C -0.457 176.825 177.300 -0.029 0.000 1.200 183 P CA 0.105 63.190 63.100 -0.026 0.000 0.772 183 P CB 0.809 32.498 31.700 -0.018 0.000 0.855 184 A N 3.736 126.549 122.820 -0.012 0.000 1.969 184 A HA -0.198 4.121 4.320 -0.002 0.000 0.218 184 A C 1.757 179.338 177.584 -0.005 0.000 1.169 184 A CA 1.592 53.628 52.037 -0.002 0.000 0.635 184 A CB -0.914 18.095 19.000 0.015 0.000 0.810 184 A HN 0.673 nan 8.150 nan 0.000 0.445 185 K N -0.112 120.284 120.400 -0.006 0.000 2.211 185 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 185 K C 0.701 177.294 176.600 -0.012 0.000 1.047 185 K CA 1.594 57.878 56.287 -0.006 0.000 0.935 185 K CB -0.326 32.172 32.500 -0.004 0.000 0.728 185 K HN 0.291 nan 8.250 nan 0.000 0.452 186 N N 0.410 119.097 118.700 -0.022 0.000 2.336 186 N HA 0.141 4.880 4.740 -0.002 0.000 0.189 186 N C -0.458 175.025 175.510 -0.046 0.000 1.113 186 N CA 0.312 53.344 53.050 -0.030 0.000 0.858 186 N CB 0.267 38.734 38.487 -0.034 0.000 0.970 186 N HN 0.176 nan 8.380 nan 0.000 0.471 187 L N 0.384 121.581 121.223 -0.044 0.000 2.334 187 L HA 0.382 4.721 4.340 -0.002 0.000 0.276 187 L C 0.298 177.159 176.870 -0.016 0.000 1.014 187 L CA -0.691 54.116 54.840 -0.055 0.000 0.815 187 L CB 2.188 44.206 42.059 -0.069 0.000 1.268 187 L HN -0.208 nan 8.230 nan 0.000 0.428 188 K N 3.929 124.319 120.400 -0.016 0.000 2.316 188 K HA 0.402 4.721 4.320 -0.002 0.000 0.267 188 K C -0.744 175.872 176.600 0.026 0.000 1.025 188 K CA -0.724 55.566 56.287 0.005 0.000 0.896 188 K CB 0.908 33.407 32.500 -0.002 0.000 1.124 188 K HN 0.461 nan 8.250 nan 0.000 0.451 189 M N 4.733 124.361 119.600 0.047 0.000 2.233 189 M HA 0.265 4.744 4.480 -0.002 0.000 0.350 189 M C -1.991 174.343 176.300 0.057 0.000 1.176 189 M CA -2.142 53.198 55.300 0.066 0.000 1.150 189 M CB 0.232 32.866 32.600 0.057 0.000 1.530 189 M HN 0.464 nan 8.290 nan 0.000 0.459 190 P HA 0.459 nan 4.420 nan 0.000 0.279 190 P C 0.003 177.402 177.300 0.166 0.000 1.276 190 P CA -0.448 62.714 63.100 0.104 0.000 0.801 190 P CB 0.520 32.251 31.700 0.052 0.000 1.127 191 G N -1.009 107.957 108.800 0.277 0.000 2.671 191 G HA2 0.415 4.374 3.960 -0.002 0.000 0.275 191 G HA3 0.415 4.374 3.960 -0.002 0.000 0.275 191 G C -0.721 174.366 174.900 0.311 0.000 1.368 191 G CA -0.745 44.491 45.100 0.227 0.000 1.044 191 G HN 0.368 nan 8.290 nan 0.000 0.543 192 V N 1.026 121.053 119.914 0.190 0.000 2.509 192 V HA 0.277 4.396 4.120 -0.002 0.000 0.297 192 V C -0.049 176.105 176.094 0.100 0.000 1.014 192 V CA 0.646 62.987 62.300 0.067 0.000 1.127 192 V CB -1.370 30.450 31.823 -0.005 0.000 0.925 192 V HN 0.662 nan 8.190 nan 0.000 0.480 193 Y N 4.260 124.371 120.300 -0.316 0.000 2.715 193 Y HA 0.845 5.394 4.550 -0.002 0.000 0.331 193 Y C -1.519 173.928 175.900 -0.755 0.000 1.197 193 Y CA -2.122 55.719 58.100 -0.432 0.000 1.079 193 Y CB 1.482 39.777 38.460 -0.275 0.000 1.298 193 Y HN 0.384 nan 8.280 nan 0.000 0.477 194 Y N -0.292 120.054 120.300 0.076 0.000 2.512 194 Y HA 0.702 5.250 4.550 -0.002 0.000 0.348 194 Y C -1.132 174.771 175.900 0.004 0.000 0.990 194 Y CA -1.500 56.582 58.100 -0.030 0.000 1.033 194 Y CB 2.425 40.894 38.460 0.015 0.000 1.259 194 Y HN 0.526 nan 8.280 nan 0.000 0.461 195 V N 3.129 123.088 119.914 0.075 0.000 2.443 195 V HA 0.317 4.436 4.120 -0.002 0.000 0.293 195 V C -1.006 175.103 176.094 0.025 0.000 1.021 195 V CA -0.970 61.349 62.300 0.032 0.000 0.848 195 V CB 1.540 33.353 31.823 -0.017 0.000 0.998 195 V HN 0.721 nan 8.190 nan 0.000 0.424 196 D N 5.740 126.156 120.400 0.026 0.000 2.175 196 D HA 0.647 5.286 4.640 -0.002 0.000 0.248 196 D C -0.095 176.209 176.300 0.006 0.000 1.047 196 D CA -0.331 53.679 54.000 0.016 0.000 0.883 196 D CB 2.135 42.947 40.800 0.021 0.000 1.180 196 D HN 0.669 nan 8.370 nan 0.000 0.438 197 R N 0.349 120.851 120.500 0.002 0.000 2.663 197 R HA 0.556 4.895 4.340 -0.002 0.000 0.267 197 R C -1.304 175.006 176.300 0.016 0.000 1.038 197 R CA -1.017 55.084 56.100 0.002 0.000 0.886 197 R CB 2.120 32.404 30.300 -0.027 0.000 1.249 197 R HN 0.289 nan 8.270 nan 0.000 0.463 198 R N 2.068 122.589 120.500 0.035 0.000 2.561 198 R HA 0.509 4.848 4.340 -0.002 0.000 0.297 198 R C -1.515 174.829 176.300 0.074 0.000 0.969 198 R CA -0.811 55.329 56.100 0.067 0.000 0.879 198 R CB 1.788 32.139 30.300 0.085 0.000 1.178 198 R HN 0.703 nan 8.270 nan 0.000 0.445 199 L N 3.548 124.832 121.223 0.101 0.000 2.372 199 L HA 0.471 4.810 4.340 -0.002 0.000 0.274 199 L C -1.225 175.755 176.870 0.183 0.000 0.988 199 L CA -0.281 54.628 54.840 0.115 0.000 0.833 199 L CB 1.699 43.798 42.059 0.067 0.000 1.236 199 L HN 0.676 nan 8.230 nan 0.000 0.410 200 E N 3.026 123.324 120.200 0.163 0.000 2.212 200 E HA 0.430 4.779 4.350 -0.002 0.000 0.268 200 E C -1.150 175.521 176.600 0.119 0.000 0.902 200 E CA -1.046 55.442 56.400 0.146 0.000 0.779 200 E CB 2.090 31.864 29.700 0.124 0.000 1.172 200 E HN 0.302 nan 8.360 nan 0.000 0.409 201 R N 3.171 123.726 120.500 0.091 0.000 2.248 201 R HA 0.134 4.473 4.340 -0.002 0.000 0.337 201 R C 0.377 176.684 176.300 0.011 0.000 1.085 201 R CA 0.123 56.246 56.100 0.038 0.000 0.934 201 R CB -0.040 30.276 30.300 0.027 0.000 1.034 201 R HN 0.561 nan 8.270 nan 0.000 0.465 202 I N 2.208 122.775 120.570 -0.004 0.000 2.429 202 I HA 0.109 4.278 4.170 -0.002 0.000 0.247 202 I C 0.548 176.653 176.117 -0.019 0.000 1.099 202 I CA 1.087 62.382 61.300 -0.009 0.000 1.422 202 I CB -0.657 37.340 38.000 -0.006 0.000 1.112 202 I HN 0.508 nan 8.210 nan 0.000 0.430 203 K N 1.039 121.416 120.400 -0.038 0.000 2.498 203 K HA 0.369 4.688 4.320 -0.002 0.000 0.254 203 K C -1.245 175.319 176.600 -0.059 0.000 0.933 203 K CA -0.416 55.859 56.287 -0.019 0.000 0.806 203 K CB 2.623 35.148 32.500 0.042 0.000 1.301 203 K HN 0.075 nan 8.250 nan 0.000 0.432 204 E N 1.505 121.683 120.200 -0.037 0.000 2.317 204 E HA 0.795 5.144 4.350 -0.002 0.000 0.270 204 E C -1.776 174.823 176.600 -0.002 0.000 0.885 204 E CA -0.993 55.370 56.400 -0.063 0.000 0.760 204 E CB 2.176 31.804 29.700 -0.119 0.000 1.227 204 E HN 0.590 nan 8.360 nan 0.000 0.434 205 A N 2.211 125.042 122.820 0.018 0.000 2.594 205 A HA 0.654 4.972 4.320 -0.002 0.000 0.295 205 A C -1.306 176.275 177.584 -0.005 0.000 1.071 205 A CA -0.613 51.430 52.037 0.011 0.000 0.685 205 A CB 0.971 19.980 19.000 0.014 0.000 1.285 205 A HN 0.707 nan 8.150 nan 0.000 0.405 206 D N 1.593 121.980 120.400 -0.021 0.000 3.357 206 D HA -0.100 4.539 4.640 -0.002 0.000 0.238 206 D C -0.066 176.215 176.300 -0.031 0.000 1.126 206 D CA 1.468 55.455 54.000 -0.023 0.000 0.984 206 D CB -0.517 40.275 40.800 -0.013 0.000 0.925 206 D HN 0.713 nan 8.370 nan 0.000 0.414 207 K N 0.840 121.216 120.400 -0.041 0.000 3.100 207 K HA -0.284 4.035 4.320 -0.002 0.000 0.261 207 K C 0.276 176.831 176.600 -0.075 0.000 0.920 207 K CA 1.596 57.850 56.287 -0.054 0.000 0.683 207 K CB -1.000 31.471 32.500 -0.048 0.000 1.349 207 K HN 0.864 nan 8.250 nan 0.000 0.473 208 E N -1.008 119.140 120.200 -0.087 0.000 2.264 208 E HA -0.229 4.119 4.350 -0.002 0.000 0.223 208 E C 0.341 176.858 176.600 -0.140 0.000 1.220 208 E CA 1.000 57.316 56.400 -0.141 0.000 0.692 208 E CB -1.103 28.517 29.700 -0.132 0.000 1.203 208 E HN 0.601 nan 8.360 nan 0.000 0.384 209 T N -1.832 112.672 114.554 -0.084 0.000 2.975 209 T HA 0.154 4.503 4.350 -0.002 0.000 0.257 209 T C 0.032 174.737 174.700 0.008 0.000 1.003 209 T CA 0.012 62.098 62.100 -0.024 0.000 0.932 209 T CB 0.142 69.027 68.868 0.028 0.000 1.087 209 T HN 0.329 nan 8.240 nan 0.000 0.512 210 Y N 0.897 121.090 120.300 -0.179 0.000 2.425 210 Y HA 0.649 5.198 4.550 -0.002 0.000 0.344 210 Y C -1.648 174.072 175.900 -0.301 0.000 0.969 210 Y CA -1.125 56.862 58.100 -0.188 0.000 1.052 210 Y CB 2.085 40.474 38.460 -0.118 0.000 1.215 210 Y HN -0.037 nan 8.280 nan 0.000 0.451 211 V N 5.496 124.858 119.914 -0.919 0.000 2.733 211 V HA 0.284 4.403 4.120 -0.002 0.000 0.306 211 V C -1.161 174.472 176.094 -0.767 0.000 1.084 211 V CA -0.967 60.867 62.300 -0.777 0.000 0.905 211 V CB 2.039 33.261 31.823 -1.000 0.000 1.010 211 V HN 0.777 nan 8.190 nan 0.000 0.424 212 E N 3.134 123.062 120.200 -0.453 0.000 2.129 212 E HA 0.490 4.839 4.350 -0.002 0.000 0.268 212 E C -0.987 175.520 176.600 -0.156 0.000 0.900 212 E CA -0.351 55.879 56.400 -0.284 0.000 0.755 212 E CB 1.720 31.347 29.700 -0.122 0.000 1.117 212 E HN 0.651 nan 8.360 nan 0.000 0.410 213 Q N 2.855 122.580 119.800 -0.126 0.000 2.340 213 Q HA 0.288 4.626 4.340 -0.002 0.000 0.268 213 Q C -1.691 174.331 176.000 0.038 0.000 1.031 213 Q CA -0.785 54.995 55.803 -0.038 0.000 0.804 213 Q CB 1.539 30.236 28.738 -0.069 0.000 1.286 213 Q HN 0.559 nan 8.270 nan 0.000 0.448 214 H N 1.661 120.722 119.070 -0.015 0.000 2.637 214 H HA 0.476 5.031 4.556 -0.002 0.000 0.363 214 H C -1.679 173.659 175.328 0.016 0.000 1.131 214 H CA -0.459 55.585 56.048 -0.007 0.000 1.183 214 H CB 1.599 31.360 29.762 -0.002 0.000 1.637 214 H HN 0.646 nan 8.280 nan 0.000 0.531 215 E N 4.593 124.488 120.200 -0.508 0.000 2.304 215 E HA 0.430 4.778 4.350 -0.002 0.000 0.277 215 E C -1.841 174.576 176.600 -0.305 0.000 0.898 215 E CA -0.965 55.285 56.400 -0.251 0.000 0.764 215 E CB 2.316 31.942 29.700 -0.124 0.000 1.216 215 E HN 0.387 nan 8.360 nan 0.000 0.419 216 V N 2.950 122.817 119.914 -0.078 0.000 2.513 216 V HA 0.924 5.043 4.120 -0.002 0.000 0.299 216 V C -1.220 174.882 176.094 0.013 0.000 1.035 216 V CA 0.023 62.323 62.300 0.001 0.000 0.889 216 V CB 1.246 33.128 31.823 0.099 0.000 0.988 216 V HN 0.803 nan 8.190 nan 0.000 0.440 217 A N 5.876 128.710 122.820 0.022 0.000 2.437 217 A HA 0.797 5.115 4.320 -0.002 0.000 0.293 217 A C -1.460 176.134 177.584 0.015 0.000 1.038 217 A CA -0.467 51.577 52.037 0.012 0.000 0.708 217 A CB 1.902 20.899 19.000 -0.005 0.000 1.251 217 A HN 1.105 nan 8.150 nan 0.000 0.409 218 V N 1.793 121.708 119.914 0.001 0.000 2.531 218 V HA 0.720 4.838 4.120 -0.002 0.000 0.301 218 V C 0.660 176.720 176.094 -0.056 0.000 1.034 218 V CA -0.389 61.898 62.300 -0.021 0.000 0.865 218 V CB 1.312 33.138 31.823 0.004 0.000 0.995 218 V HN 1.323 nan 8.190 nan 0.000 0.424 219 A N 5.554 128.272 122.820 -0.170 0.000 2.322 219 A HA 0.908 5.227 4.320 -0.002 0.000 0.269 219 A C 0.227 177.741 177.584 -0.117 0.000 1.094 219 A CA -0.423 51.500 52.037 -0.190 0.000 0.807 219 A CB 0.575 19.188 19.000 -0.646 0.000 1.047 219 A HN 1.068 nan 8.150 nan 0.000 0.487 220 R N 1.050 121.552 120.500 0.002 0.000 2.561 220 R HA 0.429 4.768 4.340 -0.002 0.000 0.266 220 R C -1.824 174.574 176.300 0.163 0.000 1.091 220 R CA -0.673 55.450 56.100 0.039 0.000 0.927 220 R CB 0.578 30.930 30.300 0.088 0.000 1.240 220 R HN 0.622 nan 8.270 nan 0.000 0.449 221 Y N 0.782 121.181 120.300 0.164 0.000 2.330 221 Y HA 0.119 4.668 4.550 -0.002 0.000 0.341 221 Y C 1.089 177.121 175.900 0.219 0.000 1.278 221 Y CA -0.495 57.737 58.100 0.221 0.000 1.453 221 Y CB 0.907 39.438 38.460 0.118 0.000 1.342 221 Y HN 0.624 nan 8.280 nan 0.000 0.590 222 C N 3.597 123.165 119.300 0.446 0.000 2.638 222 C HA -0.028 4.431 4.460 -0.002 0.000 0.410 222 C C 0.940 175.994 174.990 0.106 0.000 1.404 222 C CA -0.837 58.284 59.018 0.172 0.000 1.651 222 C CB -1.613 26.200 27.740 0.122 0.000 2.495 222 C HN 0.922 nan 8.230 nan 0.000 0.606 223 D N 3.793 124.222 120.400 0.049 0.000 2.144 223 D HA -0.038 4.601 4.640 -0.002 0.000 0.200 223 D C 0.484 176.796 176.300 0.020 0.000 0.978 223 D CA 0.765 54.789 54.000 0.039 0.000 0.833 223 D CB -0.248 40.563 40.800 0.019 0.000 0.961 223 D HN 0.621 nan 8.370 nan 0.000 0.470 224 L N 1.757 122.980 121.223 -0.000 0.000 2.456 224 L HA 0.187 4.526 4.340 -0.002 0.000 0.272 224 L C -1.595 175.275 176.870 -0.000 0.000 1.189 224 L CA -1.789 53.046 54.840 -0.008 0.000 0.846 224 L CB -0.370 41.674 42.059 -0.025 0.000 1.111 224 L HN -0.114 nan 8.230 nan 0.000 0.475 225 P HA -0.105 nan 4.420 nan 0.000 0.270 225 P C -0.689 176.610 177.300 -0.002 0.000 1.181 225 P CA 0.319 63.418 63.100 -0.001 0.000 0.767 225 P CB 0.431 32.129 31.700 -0.003 0.000 0.799 226 S N 0.924 116.622 115.700 -0.002 0.000 2.541 226 S HA 0.358 4.827 4.470 -0.002 0.000 0.280 226 S C 0.202 174.799 174.600 -0.005 0.000 1.112 226 S CA -0.779 57.419 58.200 -0.003 0.000 0.925 226 S CB 0.925 64.123 63.200 -0.004 0.000 1.067 226 S HN 0.245 nan 8.310 nan 0.000 0.479 227 K N 3.072 123.469 120.400 -0.005 0.000 2.358 227 K HA 0.363 4.682 4.320 -0.002 0.000 0.197 227 K C -0.044 176.553 176.600 -0.006 0.000 1.025 227 K CA 0.154 56.438 56.287 -0.005 0.000 1.104 227 K CB 0.045 32.542 32.500 -0.005 0.000 0.855 227 K HN 0.516 nan 8.250 nan 0.000 0.531 228 L N 0.000 121.219 121.223 -0.006 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 228 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 228 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502