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 3nzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 1 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 2 G N 1.345 110.117 108.800 -0.047 0.000 3.022 2 G HA2 0.591 4.547 3.960 -0.008 0.000 0.157 2 G HA3 0.591 4.547 3.960 -0.008 0.000 0.157 2 G C 0.412 175.253 174.900 -0.099 0.000 1.468 2 G CA 0.302 45.367 45.100 -0.057 0.000 1.058 2 G HN 1.278 nan 8.290 nan 0.000 0.581 3 S N -0.846 114.770 115.700 -0.140 0.000 2.584 3 S HA 0.376 4.842 4.470 -0.008 0.000 0.270 3 S C -0.294 174.156 174.600 -0.250 0.000 1.346 3 S CA -0.363 57.709 58.200 -0.214 0.000 1.018 3 S CB 1.199 64.250 63.200 -0.249 0.000 0.899 3 S HN 0.584 nan 8.310 nan 0.000 0.542 4 L N 2.254 123.340 121.223 -0.227 0.000 2.309 4 L HA 0.605 4.940 4.340 -0.008 0.000 0.282 4 L C -0.745 175.987 176.870 -0.230 0.000 1.036 4 L CA -0.154 54.565 54.840 -0.201 0.000 0.806 4 L CB 0.851 42.857 42.059 -0.088 0.000 1.220 4 L HN 0.847 nan 8.230 nan 0.000 0.429 5 N N 3.255 121.777 118.700 -0.298 0.000 2.331 5 N HA 0.433 5.168 4.740 -0.008 0.000 0.280 5 N C -1.611 173.928 175.510 0.050 0.000 1.155 5 N CA -0.448 52.450 53.050 -0.255 0.000 0.822 5 N CB 1.829 39.693 38.487 -1.037 0.000 1.619 5 N HN 0.481 nan 8.380 nan 0.000 0.476 6 C N 1.173 120.650 119.300 0.295 0.000 2.397 6 C HA 0.696 5.152 4.460 -0.008 0.000 0.343 6 C C 0.468 175.839 174.990 0.636 0.000 1.188 6 C CA -0.619 58.702 59.018 0.504 0.000 1.992 6 C CB 0.518 28.562 27.740 0.507 0.000 2.358 6 C HN 0.689 nan 8.230 nan 0.000 0.518 7 I N 1.884 122.873 120.570 0.699 0.000 2.686 7 I HA 0.842 5.007 4.170 -0.008 0.000 0.295 7 I C -1.304 175.085 176.117 0.453 0.000 1.114 7 I CA -0.272 61.385 61.300 0.594 0.000 1.038 7 I CB 1.667 40.011 38.000 0.573 0.000 1.238 7 I HN 0.511 nan 8.210 nan 0.000 0.420 8 V N 5.882 125.932 119.914 0.226 0.000 3.167 8 V HA 0.840 4.956 4.120 -0.008 0.000 0.293 8 V C -1.468 174.638 176.094 0.021 0.000 1.379 8 V CA -0.141 62.183 62.300 0.040 0.000 1.019 8 V CB 2.164 33.668 31.823 -0.533 0.000 1.115 8 V HN 0.926 nan 8.190 nan 0.000 0.442 9 A N 3.758 126.621 122.820 0.071 0.000 2.331 9 A HA 0.922 5.238 4.320 -0.008 0.000 0.320 9 A C -1.153 176.480 177.584 0.082 0.000 1.138 9 A CA -0.379 51.680 52.037 0.035 0.000 0.790 9 A CB 1.752 20.797 19.000 0.075 0.000 1.206 9 A HN 1.700 nan 8.150 nan 0.000 0.470 10 V N 2.771 122.633 119.914 -0.086 0.000 2.760 10 V HA 0.688 4.803 4.120 -0.008 0.000 0.309 10 V C 0.283 176.369 176.094 -0.014 0.000 1.077 10 V CA 0.096 62.413 62.300 0.029 0.000 0.910 10 V CB 2.268 34.025 31.823 -0.110 0.000 1.008 10 V HN 1.467 nan 8.190 nan 0.000 0.424 11 S N 4.371 120.186 115.700 0.191 0.000 2.634 11 S HA 0.271 4.736 4.470 -0.008 0.000 0.261 11 S C 0.822 175.511 174.600 0.148 0.000 1.271 11 S CA 0.007 58.327 58.200 0.199 0.000 0.985 11 S CB 1.003 64.490 63.200 0.477 0.000 0.968 11 S HN 0.824 nan 8.310 nan 0.000 0.568 12 Q N 1.121 120.992 119.800 0.117 0.000 2.181 12 Q HA -0.140 4.196 4.340 -0.008 0.000 0.205 12 Q C 1.108 177.180 176.000 0.120 0.000 0.980 12 Q CA 1.468 57.322 55.803 0.085 0.000 0.862 12 Q CB -0.448 28.318 28.738 0.047 0.000 0.905 12 Q HN 0.870 nan 8.270 nan 0.000 0.429 13 N N -0.172 118.632 118.700 0.173 0.000 2.322 13 N HA -0.015 4.721 4.740 -0.008 0.000 0.216 13 N C 0.016 175.732 175.510 0.343 0.000 1.144 13 N CA 0.214 53.394 53.050 0.216 0.000 0.830 13 N CB 0.432 39.056 38.487 0.228 0.000 1.034 13 N HN 0.083 nan 8.380 nan 0.000 0.484 14 M N -1.744 118.039 119.600 0.305 0.000 2.939 14 M HA -0.113 4.363 4.480 -0.008 0.000 0.202 14 M C 0.411 176.985 176.300 0.456 0.000 0.592 14 M CA 0.545 56.064 55.300 0.364 0.000 0.749 14 M CB -2.310 30.505 32.600 0.357 0.000 2.692 14 M HN 0.367 nan 8.290 nan 0.000 0.382 15 G N 1.010 110.005 108.800 0.324 0.000 2.415 15 G HA2 0.561 4.516 3.960 -0.008 0.000 0.269 15 G HA3 0.561 4.516 3.960 -0.008 0.000 0.269 15 G C 1.008 175.953 174.900 0.075 0.000 1.209 15 G CA -0.064 45.011 45.100 -0.042 0.000 0.835 15 G HN 0.720 nan 8.290 nan 0.000 0.534 16 I N -0.370 120.143 120.570 -0.095 0.000 4.456 16 I HA 0.540 4.705 4.170 -0.008 0.000 0.329 16 I C 0.659 176.626 176.117 -0.250 0.000 1.313 16 I CA -0.218 61.071 61.300 -0.018 0.000 1.205 16 I CB 0.976 39.065 38.000 0.149 0.000 1.179 16 I HN 0.558 nan 8.210 nan 0.000 0.419 17 G N 1.314 109.927 108.800 -0.312 0.000 2.698 17 G HA2 0.574 4.530 3.960 -0.008 0.000 0.293 17 G HA3 0.574 4.530 3.960 -0.008 0.000 0.293 17 G C -2.020 172.699 174.900 -0.302 0.000 1.437 17 G CA -0.654 44.257 45.100 -0.316 0.000 0.852 17 G HN 0.098 nan 8.290 nan 0.000 0.499 18 K N 0.814 121.054 120.400 -0.266 0.000 2.553 18 K HA 0.318 4.634 4.320 -0.008 0.000 0.250 18 K C -0.242 176.270 176.600 -0.148 0.000 0.953 18 K CA -0.707 55.469 56.287 -0.185 0.000 0.800 18 K CB 0.856 33.254 32.500 -0.169 0.000 1.243 18 K HN 0.472 nan 8.250 nan 0.000 0.435 19 N N 2.467 121.108 118.700 -0.099 0.000 2.716 19 N HA -0.222 4.514 4.740 -0.008 0.000 0.250 19 N C 0.460 175.916 175.510 -0.091 0.000 1.033 19 N CA 1.669 54.672 53.050 -0.078 0.000 0.727 19 N CB -1.357 37.088 38.487 -0.070 0.000 0.950 19 N HN 1.102 nan 8.380 nan 0.000 0.541 20 G N -1.711 107.032 108.800 -0.096 0.000 2.148 20 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.254 20 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.254 20 G C -0.289 174.534 174.900 -0.130 0.000 0.981 20 G CA 0.645 45.693 45.100 -0.087 0.000 0.670 20 G HN 0.661 nan 8.290 nan 0.000 0.528 21 D N -1.085 119.206 120.400 -0.181 0.000 2.636 21 D HA 0.593 5.228 4.640 -0.008 0.000 0.275 21 D C 0.706 176.785 176.300 -0.368 0.000 1.130 21 D CA -0.689 53.162 54.000 -0.249 0.000 1.031 21 D CB 1.194 41.855 40.800 -0.231 0.000 1.451 21 D HN 0.096 nan 8.370 nan 0.000 0.505 22 L N 1.478 122.400 121.223 -0.501 0.000 2.439 22 L HA 0.186 4.521 4.340 -0.008 0.000 0.269 22 L C -1.333 174.958 176.870 -0.964 0.000 1.179 22 L CA -1.210 53.099 54.840 -0.885 0.000 0.828 22 L CB 0.425 41.831 42.059 -1.087 0.000 1.106 22 L HN 0.293 nan 8.230 nan 0.000 0.467 23 P HA -0.072 nan 4.420 nan 0.000 0.225 23 P C -0.821 176.047 177.300 -0.720 0.000 1.156 23 P CA 0.731 63.400 63.100 -0.719 0.000 0.787 23 P CB 0.146 31.585 31.700 -0.434 0.000 0.802 24 W N -0.938 119.931 121.300 -0.719 0.000 2.576 24 W HA 0.653 5.306 4.660 -0.012 0.000 0.360 24 W C -2.589 173.674 176.519 -0.426 0.000 1.109 24 W CA -3.129 53.638 57.345 -0.963 0.000 1.237 24 W CB -1.420 27.273 29.460 -1.279 0.000 1.369 24 W HN -0.343 nan 8.180 nan 0.000 0.609 25 P HA 0.139 nan 4.420 nan 0.000 0.270 25 P C -2.288 175.053 177.300 0.068 0.000 1.223 25 P CA -1.053 62.047 63.100 0.001 0.000 0.785 25 P CB -0.325 31.406 31.700 0.052 0.000 0.923 26 P HA 0.033 nan 4.420 nan 0.000 0.261 26 P C -0.658 176.689 177.300 0.079 0.000 1.183 26 P CA 0.799 63.907 63.100 0.013 0.000 0.761 26 P CB 0.048 31.722 31.700 -0.042 0.000 0.785 27 L N 4.372 125.659 121.223 0.106 0.000 2.313 27 L HA 0.408 4.744 4.340 -0.008 0.000 0.273 27 L C 1.847 178.801 176.870 0.139 0.000 1.028 27 L CA -0.500 54.392 54.840 0.086 0.000 0.871 27 L CB 0.990 43.015 42.059 -0.056 0.000 1.242 27 L HN 0.366 nan 8.230 nan 0.000 0.434 28 R N 1.511 122.101 120.500 0.151 0.000 2.092 28 R HA -0.094 4.242 4.340 -0.008 0.000 0.231 28 R C 1.114 177.564 176.300 0.249 0.000 1.119 28 R CA 1.391 57.608 56.100 0.195 0.000 0.970 28 R CB -0.048 30.339 30.300 0.145 0.000 0.864 28 R HN 0.473 nan 8.270 nan 0.000 0.440 29 N N 0.817 119.660 118.700 0.239 0.000 2.331 29 N HA -0.139 4.597 4.740 -0.008 0.000 0.180 29 N C 1.443 177.171 175.510 0.363 0.000 1.019 29 N CA 0.978 54.196 53.050 0.279 0.000 0.881 29 N CB -0.201 38.454 38.487 0.280 0.000 0.972 29 N HN 0.362 nan 8.380 nan 0.000 0.435 30 E N 0.546 120.937 120.200 0.319 0.000 2.051 30 E HA -0.140 4.205 4.350 -0.008 0.000 0.192 30 E C 1.617 178.446 176.600 0.383 0.000 0.991 30 E CA 0.632 57.196 56.400 0.272 0.000 0.799 30 E CB -0.262 29.319 29.700 -0.199 0.000 0.748 30 E HN 0.255 nan 8.360 nan 0.000 0.449 31 F N 1.785 121.837 119.950 0.170 0.000 2.171 31 F HA -0.115 4.406 4.527 -0.010 0.000 0.300 31 F C 2.373 178.300 175.800 0.210 0.000 1.090 31 F CA 1.369 59.480 58.000 0.185 0.000 1.293 31 F CB -0.120 38.940 39.000 0.099 0.000 1.013 31 F HN -0.071 nan 8.300 nan 0.000 0.486 32 R N -1.378 119.175 120.500 0.089 0.000 2.096 32 R HA -0.231 4.104 4.340 -0.008 0.000 0.235 32 R C 2.192 178.443 176.300 -0.082 0.000 1.127 32 R CA 1.804 57.865 56.100 -0.065 0.000 0.968 32 R CB -0.985 29.345 30.300 0.050 0.000 0.861 32 R HN 0.487 nan 8.270 nan 0.000 0.440 33 Y N 0.676 120.949 120.300 -0.046 0.000 2.097 33 Y HA -0.321 4.223 4.550 -0.010 0.000 0.282 33 Y C 2.098 177.878 175.900 -0.199 0.000 1.152 33 Y CA 1.796 59.820 58.100 -0.126 0.000 1.136 33 Y CB -0.452 37.954 38.460 -0.091 0.000 0.975 33 Y HN 0.035 nan 8.280 nan 0.000 0.498 34 F N 1.275 121.069 119.950 -0.259 0.000 2.095 34 F HA -0.290 4.229 4.527 -0.013 0.000 0.298 34 F C 2.264 177.714 175.800 -0.582 0.000 1.104 34 F CA 2.172 59.933 58.000 -0.399 0.000 1.232 34 F CB -0.697 38.223 39.000 -0.134 0.000 0.987 34 F HN 0.130 nan 8.300 nan 0.000 0.475 35 Q N 0.481 119.837 119.800 -0.741 0.000 2.050 35 Q HA -0.241 4.094 4.340 -0.008 0.000 0.202 35 Q C 2.485 178.071 176.000 -0.689 0.000 0.980 35 Q CA 2.021 57.352 55.803 -0.786 0.000 0.840 35 Q CB -0.707 27.667 28.738 -0.608 0.000 0.898 35 Q HN 0.527 nan 8.270 nan 0.000 0.424 36 R N -0.184 119.978 120.500 -0.563 0.000 2.073 36 R HA -0.097 4.239 4.340 -0.008 0.000 0.234 36 R C 2.252 178.200 176.300 -0.587 0.000 1.134 36 R CA 1.329 57.155 56.100 -0.457 0.000 0.952 36 R CB -0.002 30.093 30.300 -0.341 0.000 0.850 36 R HN 0.134 nan 8.270 nan 0.000 0.433 37 M N 0.465 119.561 119.600 -0.840 0.000 2.117 37 M HA -0.106 4.370 4.480 -0.008 0.000 0.262 37 M C 2.363 177.929 176.300 -1.223 0.000 1.065 37 M CA 2.268 56.988 55.300 -0.968 0.000 1.114 37 M CB -1.196 30.651 32.600 -1.256 0.000 1.361 37 M HN 0.342 nan 8.290 nan 0.000 0.408 38 T N -3.466 110.186 114.554 -1.504 0.000 3.043 38 T HA -0.002 4.344 4.350 -0.008 0.000 0.263 38 T C 1.678 175.886 174.700 -0.821 0.000 1.094 38 T CA 1.442 62.517 62.100 -1.709 0.000 1.127 38 T CB -0.561 67.353 68.868 -1.591 0.000 0.905 38 T HN 0.265 nan 8.240 nan 0.000 0.490 39 T N 1.997 116.185 114.554 -0.610 0.000 2.978 39 T HA 0.073 4.418 4.350 -0.008 0.000 0.262 39 T C 0.841 175.417 174.700 -0.207 0.000 1.063 39 T CA 0.646 62.549 62.100 -0.328 0.000 1.140 39 T CB -0.388 68.307 68.868 -0.290 0.000 0.886 39 T HN 0.424 nan 8.240 nan 0.000 0.470 40 T N 3.012 117.429 114.554 -0.228 0.000 2.817 40 T HA 0.277 4.622 4.350 -0.008 0.000 0.295 40 T C -0.003 174.674 174.700 -0.037 0.000 0.958 40 T CA -0.036 61.990 62.100 -0.123 0.000 1.157 40 T CB 0.558 69.347 68.868 -0.132 0.000 0.898 40 T HN 0.123 nan 8.240 nan 0.000 0.536 41 S N 2.147 117.836 115.700 -0.017 0.000 2.498 41 S HA 0.345 4.810 4.470 -0.008 0.000 0.317 41 S C 1.022 175.628 174.600 0.009 0.000 1.090 41 S CA -0.902 57.307 58.200 0.015 0.000 1.089 41 S CB 0.725 63.931 63.200 0.010 0.000 0.997 41 S HN 0.710 nan 8.310 nan 0.000 0.470 42 S N 3.446 119.159 115.700 0.021 0.000 2.906 42 S HA 0.306 4.772 4.470 -0.008 0.000 0.234 42 S C -0.020 174.585 174.600 0.009 0.000 0.973 42 S CA -0.360 57.849 58.200 0.015 0.000 1.036 42 S CB -0.629 62.586 63.200 0.025 0.000 0.798 42 S HN 0.519 nan 8.310 nan 0.000 0.498 43 V N 1.313 121.230 119.914 0.005 0.000 2.711 43 V HA 0.320 4.435 4.120 -0.008 0.000 0.304 43 V C -0.459 175.635 176.094 -0.001 0.000 1.097 43 V CA -0.951 61.351 62.300 0.002 0.000 0.906 43 V CB 1.904 33.729 31.823 0.003 0.000 1.015 43 V HN 0.426 nan 8.190 nan 0.000 0.427 44 E N 2.469 122.668 120.200 -0.002 0.000 2.383 44 E HA 0.438 4.783 4.350 -0.008 0.000 0.264 44 E C 1.233 177.830 176.600 -0.004 0.000 1.050 44 E CA 0.492 56.889 56.400 -0.004 0.000 0.896 44 E CB 0.952 30.650 29.700 -0.005 0.000 0.982 44 E HN 1.181 nan 8.360 nan 0.000 0.424 45 G N 2.215 111.012 108.800 -0.005 0.000 2.189 45 G HA2 -0.314 3.641 3.960 -0.008 0.000 0.267 45 G HA3 -0.314 3.641 3.960 -0.008 0.000 0.267 45 G C 0.092 174.990 174.900 -0.004 0.000 0.975 45 G CA 0.631 45.728 45.100 -0.005 0.000 0.644 45 G HN 0.419 nan 8.290 nan 0.000 0.537 46 K N -0.011 120.387 120.400 -0.003 0.000 2.295 46 K HA 0.632 4.948 4.320 -0.008 0.000 0.239 46 K C 0.198 176.799 176.600 0.001 0.000 0.991 46 K CA -0.707 55.579 56.287 -0.001 0.000 0.845 46 K CB 1.610 34.109 32.500 -0.000 0.000 1.197 46 K HN 0.500 nan 8.250 nan 0.000 0.441 47 Q N 0.525 120.329 119.800 0.007 0.000 2.496 47 Q HA 0.424 4.759 4.340 -0.008 0.000 0.286 47 Q C -0.900 175.120 176.000 0.033 0.000 1.103 47 Q CA -1.106 54.704 55.803 0.012 0.000 0.813 47 Q CB 1.152 29.895 28.738 0.008 0.000 1.444 47 Q HN 0.308 nan 8.270 nan 0.000 0.443 48 N N 0.837 119.568 118.700 0.051 0.000 2.515 48 N HA 0.345 5.080 4.740 -0.008 0.000 0.279 48 N C -1.019 174.559 175.510 0.113 0.000 1.164 48 N CA -0.455 52.660 53.050 0.109 0.000 0.982 48 N CB 0.909 39.512 38.487 0.194 0.000 1.170 48 N HN 0.546 nan 8.380 nan 0.000 0.474 49 L N 1.662 122.967 121.223 0.135 0.000 2.325 49 L HA 0.537 4.872 4.340 -0.008 0.000 0.278 49 L C -0.832 176.151 176.870 0.187 0.000 1.023 49 L CA -0.835 54.086 54.840 0.134 0.000 0.811 49 L CB 1.430 43.531 42.059 0.071 0.000 1.249 49 L HN 0.315 nan 8.230 nan 0.000 0.431 50 V N 3.055 123.083 119.914 0.189 0.000 2.513 50 V HA 0.593 4.708 4.120 -0.008 0.000 0.299 50 V C -0.127 176.077 176.094 0.183 0.000 1.035 50 V CA -0.716 61.714 62.300 0.216 0.000 0.889 50 V CB 1.738 33.687 31.823 0.209 0.000 0.988 50 V HN 0.628 nan 8.190 nan 0.000 0.440 51 I N 6.245 126.916 120.570 0.168 0.000 2.404 51 I HA 0.655 4.820 4.170 -0.008 0.000 0.293 51 I C -0.026 176.154 176.117 0.106 0.000 0.992 51 I CA -0.514 60.853 61.300 0.113 0.000 1.149 51 I CB 1.816 39.859 38.000 0.072 0.000 1.315 51 I HN 0.853 nan 8.210 nan 0.000 0.446 52 M N 4.078 123.732 119.600 0.089 0.000 2.531 52 M HA 0.709 5.184 4.480 -0.008 0.000 0.286 52 M C -0.304 176.021 176.300 0.041 0.000 1.232 52 M CA -0.689 54.649 55.300 0.064 0.000 0.877 52 M CB 1.907 34.583 32.600 0.126 0.000 1.726 52 M HN 0.487 nan 8.290 nan 0.000 0.463 53 G N 1.214 110.021 108.800 0.012 0.000 2.636 53 G HA2 0.152 4.108 3.960 -0.008 0.000 0.246 53 G HA3 0.152 4.108 3.960 -0.008 0.000 0.246 53 G C 0.261 175.216 174.900 0.090 0.000 1.216 53 G CA -0.337 44.782 45.100 0.032 0.000 0.854 53 G HN 1.044 nan 8.290 nan 0.000 0.572 54 K N 0.105 120.571 120.400 0.111 0.000 2.057 54 K HA -0.127 4.189 4.320 -0.008 0.000 0.207 54 K C 2.309 179.105 176.600 0.327 0.000 1.049 54 K CA 1.655 58.067 56.287 0.208 0.000 0.931 54 K CB -0.146 32.475 32.500 0.202 0.000 0.714 54 K HN 0.497 nan 8.250 nan 0.000 0.440 55 K N -0.209 120.321 120.400 0.216 0.000 2.097 55 K HA -0.116 4.200 4.320 -0.008 0.000 0.206 55 K C 1.843 178.538 176.600 0.158 0.000 1.049 55 K CA 1.873 58.279 56.287 0.199 0.000 0.933 55 K CB -0.038 32.520 32.500 0.098 0.000 0.717 55 K HN 0.157 nan 8.250 nan 0.000 0.442 56 T N 0.745 115.361 114.554 0.103 0.000 2.708 56 T HA -0.202 4.144 4.350 -0.008 0.000 0.266 56 T C 1.175 175.896 174.700 0.035 0.000 1.037 56 T CA 1.316 63.442 62.100 0.042 0.000 1.146 56 T CB -0.382 68.500 68.868 0.023 0.000 0.865 56 T HN 0.481 nan 8.240 nan 0.000 0.435 57 W N 1.369 122.606 121.300 -0.104 0.000 2.302 57 W HA -0.218 4.446 4.660 0.007 0.000 0.320 57 W C 1.445 177.784 176.519 -0.300 0.000 1.241 57 W CA 1.226 58.417 57.345 -0.256 0.000 1.264 57 W CB -0.759 28.451 29.460 -0.417 0.000 1.154 57 W HN 0.308 nan 8.180 nan 0.000 0.483 58 F N 0.743 120.721 119.950 0.046 0.000 2.604 58 F HA -0.107 4.414 4.527 -0.010 0.000 0.298 58 F C 2.829 178.540 175.800 -0.149 0.000 1.131 58 F CA 1.370 59.326 58.000 -0.074 0.000 1.457 58 F CB -0.722 38.317 39.000 0.065 0.000 1.095 58 F HN -0.191 nan 8.300 nan 0.000 0.574 59 S N 0.066 115.754 115.700 -0.021 0.000 2.414 59 S HA 0.047 4.512 4.470 -0.008 0.000 0.227 59 S C 0.932 175.420 174.600 -0.186 0.000 1.022 59 S CA 0.127 58.273 58.200 -0.090 0.000 0.958 59 S CB -0.312 62.831 63.200 -0.095 0.000 0.797 59 S HN 0.095 nan 8.310 nan 0.000 0.493 60 I N 3.122 123.531 120.570 -0.269 0.000 2.618 60 I HA 0.150 4.316 4.170 -0.008 0.000 0.284 60 I C -2.316 173.611 176.117 -0.317 0.000 1.146 60 I CA -2.053 59.056 61.300 -0.319 0.000 1.425 60 I CB 0.596 38.367 38.000 -0.381 0.000 1.383 60 I HN 0.113 nan 8.210 nan 0.000 0.562 61 P HA -0.007 nan 4.420 nan 0.000 0.265 61 P C 0.471 177.639 177.300 -0.219 0.000 1.193 61 P CA 0.084 63.058 63.100 -0.210 0.000 0.765 61 P CB 0.558 32.146 31.700 -0.187 0.000 0.823 62 E N 2.819 122.913 120.200 -0.177 0.000 2.164 62 E HA -0.342 4.004 4.350 -0.008 0.000 0.206 62 E C 1.674 178.200 176.600 -0.122 0.000 1.032 62 E CA 2.201 58.511 56.400 -0.150 0.000 0.832 62 E CB -0.098 29.560 29.700 -0.070 0.000 0.742 62 E HN 0.499 nan 8.360 nan 0.000 0.460 63 K N 0.247 120.591 120.400 -0.093 0.000 2.280 63 K HA -0.108 4.208 4.320 -0.008 0.000 0.202 63 K C 1.141 177.710 176.600 -0.053 0.000 1.047 63 K CA 1.666 57.918 56.287 -0.059 0.000 0.942 63 K CB 0.130 32.605 32.500 -0.042 0.000 0.739 63 K HN 0.045 nan 8.250 nan 0.000 0.457 64 N N 0.792 119.441 118.700 -0.086 0.000 2.236 64 N HA 0.054 4.790 4.740 -0.008 0.000 0.196 64 N C -0.604 174.848 175.510 -0.098 0.000 1.114 64 N CA 0.020 53.046 53.050 -0.040 0.000 0.859 64 N CB 0.520 39.004 38.487 -0.005 0.000 0.982 64 N HN 0.290 nan 8.380 nan 0.000 0.493 65 R N 1.370 121.743 120.500 -0.212 0.000 2.711 65 R HA 0.506 4.841 4.340 -0.008 0.000 0.284 65 R C -2.543 173.691 176.300 -0.109 0.000 0.968 65 R CA -1.631 54.273 56.100 -0.325 0.000 0.924 65 R CB 0.616 30.356 30.300 -0.933 0.000 1.162 65 R HN -0.105 nan 8.270 nan 0.000 0.465 66 P HA 0.006 nan 4.420 nan 0.000 0.270 66 P C -0.286 177.040 177.300 0.044 0.000 1.223 66 P CA -0.271 62.884 63.100 0.091 0.000 0.785 66 P CB 0.694 32.431 31.700 0.061 0.000 0.923 67 L N 1.587 122.858 121.223 0.081 0.000 2.562 67 L HA 0.037 4.372 4.340 -0.008 0.000 0.271 67 L C 1.511 178.428 176.870 0.077 0.000 1.167 67 L CA -0.007 54.886 54.840 0.087 0.000 0.917 67 L CB -0.475 41.659 42.059 0.125 0.000 1.187 67 L HN 0.442 nan 8.230 nan 0.000 0.482 68 K N 2.224 122.651 120.400 0.045 0.000 2.202 68 K HA 0.432 4.748 4.320 -0.008 0.000 0.264 68 K C 0.944 177.554 176.600 0.017 0.000 1.010 68 K CA 0.015 56.331 56.287 0.048 0.000 0.940 68 K CB 0.850 33.369 32.500 0.032 0.000 0.983 68 K HN 0.674 nan 8.250 nan 0.000 0.475 69 G N 1.142 109.963 108.800 0.034 0.000 2.168 69 G HA2 -0.315 3.641 3.960 -0.008 0.000 0.263 69 G HA3 -0.315 3.641 3.960 -0.008 0.000 0.263 69 G C -0.260 174.645 174.900 0.009 0.000 0.977 69 G CA 0.582 45.685 45.100 0.004 0.000 0.659 69 G HN 0.660 nan 8.290 nan 0.000 0.533 70 R N -0.949 119.583 120.500 0.054 0.000 2.750 70 R HA 0.660 4.996 4.340 -0.008 0.000 0.281 70 R C 0.194 176.606 176.300 0.187 0.000 0.972 70 R CA -1.035 55.113 56.100 0.080 0.000 0.912 70 R CB 1.450 31.778 30.300 0.047 0.000 1.187 70 R HN 0.182 nan 8.270 nan 0.000 0.464 71 I N 2.133 122.815 120.570 0.187 0.000 2.533 71 I HA 0.046 4.211 4.170 -0.008 0.000 0.284 71 I C 0.035 176.399 176.117 0.413 0.000 1.109 71 I CA 0.365 61.858 61.300 0.322 0.000 1.412 71 I CB 0.376 38.512 38.000 0.226 0.000 1.396 71 I HN 0.357 nan 8.210 nan 0.000 0.543 72 N N 7.854 126.921 118.700 0.612 0.000 2.424 72 N HA 0.453 5.188 4.740 -0.008 0.000 0.271 72 N C -1.110 174.515 175.510 0.192 0.000 0.985 72 N CA -0.566 52.644 53.050 0.267 0.000 0.921 72 N CB 2.346 40.911 38.487 0.130 0.000 1.149 72 N HN 0.422 nan 8.380 nan 0.000 0.492 73 L N 3.150 124.472 121.223 0.165 0.000 2.356 73 L HA 0.527 4.863 4.340 -0.008 0.000 0.277 73 L C -1.130 175.755 176.870 0.024 0.000 0.996 73 L CA -0.722 54.190 54.840 0.120 0.000 0.822 73 L CB 1.543 43.683 42.059 0.135 0.000 1.256 73 L HN 0.143 nan 8.230 nan 0.000 0.413 74 V N 5.699 125.569 119.914 -0.074 0.000 2.483 74 V HA 0.411 4.526 4.120 -0.008 0.000 0.295 74 V C 0.011 176.078 176.094 -0.046 0.000 1.035 74 V CA -0.575 61.663 62.300 -0.102 0.000 0.896 74 V CB 1.781 33.418 31.823 -0.311 0.000 0.986 74 V HN 0.600 nan 8.190 nan 0.000 0.447 75 L N 3.906 125.121 121.223 -0.013 0.000 2.275 75 L HA 0.750 5.085 4.340 -0.008 0.000 0.288 75 L C 0.114 176.988 176.870 0.007 0.000 1.046 75 L CA 0.252 55.091 54.840 -0.002 0.000 0.805 75 L CB 1.518 43.580 42.059 0.004 0.000 1.193 75 L HN 0.733 nan 8.230 nan 0.000 0.426 76 S N 1.898 117.602 115.700 0.006 0.000 2.556 76 S HA 0.391 4.856 4.470 -0.008 0.000 0.280 76 S C -0.006 174.600 174.600 0.011 0.000 1.141 76 S CA -0.744 57.466 58.200 0.017 0.000 0.883 76 S CB 1.475 64.689 63.200 0.024 0.000 1.103 76 S HN 0.711 nan 8.310 nan 0.000 0.453 77 R N 1.530 122.038 120.500 0.014 0.000 2.290 77 R HA 0.240 4.576 4.340 -0.008 0.000 0.197 77 R C 1.171 177.477 176.300 0.010 0.000 0.913 77 R CA 0.309 56.416 56.100 0.011 0.000 1.040 77 R CB 0.237 30.544 30.300 0.011 0.000 0.992 77 R HN 0.653 nan 8.270 nan 0.000 0.500 78 E N 0.593 120.801 120.200 0.014 0.000 2.166 78 E HA 0.089 4.434 4.350 -0.008 0.000 0.192 78 E C 0.266 176.872 176.600 0.010 0.000 0.967 78 E CA 0.086 56.493 56.400 0.011 0.000 0.840 78 E CB 0.328 30.036 29.700 0.012 0.000 0.795 78 E HN 0.128 nan 8.360 nan 0.000 0.470 79 L N 1.862 123.094 121.223 0.015 0.000 2.467 79 L HA 0.018 4.353 4.340 -0.008 0.000 0.270 79 L C 1.349 178.220 176.870 0.001 0.000 1.205 79 L CA 0.014 54.861 54.840 0.011 0.000 0.828 79 L CB 0.419 42.483 42.059 0.010 0.000 1.101 79 L HN -0.024 nan 8.230 nan 0.000 0.479 80 K N 1.435 121.833 120.400 -0.002 0.000 2.354 80 K HA 0.125 4.441 4.320 -0.008 0.000 0.194 80 K C 0.026 176.618 176.600 -0.013 0.000 1.045 80 K CA 0.387 56.670 56.287 -0.005 0.000 1.026 80 K CB 0.550 33.048 32.500 -0.004 0.000 0.866 80 K HN 0.755 nan 8.250 nan 0.000 0.530 81 E N -0.047 120.138 120.200 -0.024 0.000 2.423 81 E HA 0.383 4.728 4.350 -0.008 0.000 0.280 81 E C -3.086 173.468 176.600 -0.077 0.000 1.030 81 E CA -2.275 54.100 56.400 -0.042 0.000 0.812 81 E CB 1.421 31.098 29.700 -0.039 0.000 1.313 81 E HN -0.310 nan 8.360 nan 0.000 0.456 82 P HA 0.182 nan 4.420 nan 0.000 0.269 82 P C -2.465 174.697 177.300 -0.230 0.000 1.209 82 P CA -0.785 62.187 63.100 -0.214 0.000 0.776 82 P CB -0.232 31.318 31.700 -0.250 0.000 0.876 83 P HA -0.031 nan 4.420 nan 0.000 0.269 83 P C -0.246 176.937 177.300 -0.195 0.000 1.217 83 P CA -0.014 62.937 63.100 -0.249 0.000 0.783 83 P CB 0.191 31.528 31.700 -0.606 0.000 0.898 84 Q N 1.722 121.526 119.800 0.006 0.000 2.283 84 Q HA 0.005 4.340 4.340 -0.008 0.000 0.301 84 Q C 1.143 177.207 176.000 0.106 0.000 1.063 84 Q CA 1.684 57.513 55.803 0.044 0.000 0.952 84 Q CB -0.541 28.254 28.738 0.095 0.000 1.166 84 Q HN 0.862 nan 8.270 nan 0.000 0.381 85 G N 2.552 111.380 108.800 0.047 0.000 2.253 85 G HA2 -0.308 3.647 3.960 -0.008 0.000 0.251 85 G HA3 -0.308 3.647 3.960 -0.008 0.000 0.251 85 G C 0.234 175.104 174.900 -0.050 0.000 0.998 85 G CA 0.359 45.519 45.100 0.100 0.000 0.621 85 G HN 1.081 nan 8.290 nan 0.000 0.524 86 A N -0.499 122.088 122.820 -0.388 0.000 2.257 86 A HA 0.743 5.059 4.320 -0.008 0.000 0.289 86 A C 1.044 178.318 177.584 -0.518 0.000 1.095 86 A CA 0.568 52.155 52.037 -0.749 0.000 0.836 86 A CB 0.364 18.621 19.000 -1.239 0.000 1.111 86 A HN 0.367 nan 8.150 nan 0.000 0.497 87 H N -0.803 118.109 119.070 -0.262 0.000 2.460 87 H HA 0.298 4.850 4.556 -0.007 0.000 0.297 87 H C -0.630 174.288 175.328 -0.682 0.000 1.023 87 H CA 0.693 56.497 56.048 -0.406 0.000 1.321 87 H CB 0.161 29.757 29.762 -0.275 0.000 1.455 87 H HN 0.523 nan 8.280 nan 0.000 0.539 88 F N 0.203 120.145 119.950 -0.013 0.000 2.603 88 F HA 0.423 4.945 4.527 -0.008 0.000 0.317 88 F C -0.676 175.060 175.800 -0.107 0.000 1.066 88 F CA -1.174 56.802 58.000 -0.040 0.000 0.941 88 F CB 2.407 41.405 39.000 -0.003 0.000 1.291 88 F HN -0.195 nan 8.300 nan 0.000 0.472 89 L N 1.486 122.783 121.223 0.122 0.000 2.381 89 L HA 0.781 5.116 4.340 -0.008 0.000 0.274 89 L C -0.991 175.908 176.870 0.049 0.000 0.988 89 L CA 0.005 54.860 54.840 0.024 0.000 0.824 89 L CB 1.725 43.767 42.059 -0.028 0.000 1.263 89 L HN 0.517 nan 8.230 nan 0.000 0.410 90 S N 3.789 119.502 115.700 0.022 0.000 2.599 90 S HA 0.580 5.045 4.470 -0.008 0.000 0.294 90 S C 0.536 175.139 174.600 0.004 0.000 1.094 90 S CA -0.779 57.429 58.200 0.012 0.000 0.931 90 S CB 2.160 65.360 63.200 0.000 0.000 1.093 90 S HN 0.668 nan 8.310 nan 0.000 0.488 91 R N 0.667 121.168 120.500 0.003 0.000 2.334 91 R HA 0.233 4.568 4.340 -0.008 0.000 0.216 91 R C 0.221 176.523 176.300 0.002 0.000 0.905 91 R CA 0.154 56.256 56.100 0.004 0.000 1.064 91 R CB 0.304 30.607 30.300 0.005 0.000 1.046 91 R HN 0.702 nan 8.270 nan 0.000 0.508 92 S N -1.623 114.075 115.700 -0.002 0.000 2.588 92 S HA 0.132 4.598 4.470 -0.008 0.000 0.269 92 S C 0.163 174.755 174.600 -0.013 0.000 1.157 92 S CA -0.934 57.264 58.200 -0.004 0.000 0.824 92 S CB 1.115 64.314 63.200 -0.002 0.000 1.126 92 S HN -0.005 nan 8.310 nan 0.000 0.464 93 L N 1.199 122.411 121.223 -0.018 0.000 2.046 93 L HA 0.072 4.407 4.340 -0.008 0.000 0.208 93 L C 1.805 178.641 176.870 -0.056 0.000 1.077 93 L CA 2.198 57.018 54.840 -0.034 0.000 0.747 93 L CB -0.955 41.083 42.059 -0.036 0.000 0.896 93 L HN 0.836 nan 8.230 nan 0.000 0.432 94 D N -0.086 120.282 120.400 -0.054 0.000 2.123 94 D HA -0.199 4.437 4.640 -0.008 0.000 0.196 94 D C 1.761 178.035 176.300 -0.044 0.000 0.992 94 D CA 1.538 55.504 54.000 -0.057 0.000 0.833 94 D CB -0.195 40.588 40.800 -0.029 0.000 0.954 94 D HN 0.426 nan 8.370 nan 0.000 0.455 95 D N 0.363 120.744 120.400 -0.031 0.000 2.117 95 D HA -0.100 4.535 4.640 -0.008 0.000 0.197 95 D C 2.028 178.302 176.300 -0.044 0.000 0.987 95 D CA 1.334 55.316 54.000 -0.029 0.000 0.829 95 D CB -0.383 40.407 40.800 -0.017 0.000 0.961 95 D HN 0.150 nan 8.370 nan 0.000 0.460 96 A N 0.607 123.401 122.820 -0.044 0.000 1.902 96 A HA -0.132 4.183 4.320 -0.008 0.000 0.217 96 A C 2.382 179.920 177.584 -0.076 0.000 1.181 96 A CA 1.020 53.023 52.037 -0.057 0.000 0.623 96 A CB -0.759 18.219 19.000 -0.036 0.000 0.818 96 A HN 0.221 nan 8.150 nan 0.000 0.443 97 L N -0.829 120.352 121.223 -0.070 0.000 2.109 97 L HA -0.163 4.173 4.340 -0.008 0.000 0.207 97 L C 2.537 179.365 176.870 -0.071 0.000 1.086 97 L CA 1.435 56.231 54.840 -0.075 0.000 0.760 97 L CB -0.497 41.511 42.059 -0.084 0.000 0.910 97 L HN 0.359 nan 8.230 nan 0.000 0.437 98 K N 0.380 120.743 120.400 -0.062 0.000 2.063 98 K HA -0.205 4.111 4.320 -0.008 0.000 0.208 98 K C 2.132 178.690 176.600 -0.070 0.000 1.048 98 K CA 1.264 57.519 56.287 -0.053 0.000 0.928 98 K CB -0.366 32.111 32.500 -0.039 0.000 0.713 98 K HN 0.239 nan 8.250 nan 0.000 0.442 99 L N 1.720 122.888 121.223 -0.092 0.000 2.081 99 L HA -0.221 4.114 4.340 -0.008 0.000 0.212 99 L C 2.556 179.325 176.870 -0.169 0.000 1.080 99 L CA 1.948 56.707 54.840 -0.136 0.000 0.754 99 L CB -0.693 41.259 42.059 -0.178 0.000 0.893 99 L HN 0.387 nan 8.230 nan 0.000 0.433 100 T N -3.924 110.539 114.554 -0.152 0.000 2.929 100 T HA -0.153 4.193 4.350 -0.008 0.000 0.271 100 T C 1.589 176.230 174.700 -0.098 0.000 1.085 100 T CA 1.121 63.137 62.100 -0.139 0.000 1.125 100 T CB -0.262 68.543 68.868 -0.105 0.000 0.874 100 T HN 0.362 nan 8.240 nan 0.000 0.494 101 E N 0.685 120.837 120.200 -0.079 0.000 2.230 101 E HA 0.093 4.439 4.350 -0.008 0.000 0.192 101 E C 0.827 177.397 176.600 -0.050 0.000 0.987 101 E CA 0.258 56.625 56.400 -0.055 0.000 0.841 101 E CB -0.129 29.546 29.700 -0.041 0.000 0.783 101 E HN 0.583 nan 8.360 nan 0.000 0.481 102 Q N 0.855 120.618 119.800 -0.062 0.000 2.479 102 Q HA -0.010 4.325 4.340 -0.008 0.000 0.267 102 Q C -1.568 174.406 176.000 -0.043 0.000 1.071 102 Q CA -1.207 54.567 55.803 -0.049 0.000 0.935 102 Q CB -0.426 28.279 28.738 -0.055 0.000 1.295 102 Q HN -0.033 nan 8.270 nan 0.000 0.476 103 P HA -0.165 nan 4.420 nan 0.000 0.220 103 P C 0.458 177.749 177.300 -0.015 0.000 1.148 103 P CA 1.316 64.405 63.100 -0.018 0.000 0.803 103 P CB 0.149 31.843 31.700 -0.009 0.000 0.782 104 E N -0.511 119.681 120.200 -0.012 0.000 2.284 104 E HA -0.154 4.192 4.350 -0.008 0.000 0.200 104 E C 1.538 178.130 176.600 -0.014 0.000 1.008 104 E CA 0.965 57.368 56.400 0.006 0.000 0.829 104 E CB -0.585 29.137 29.700 0.036 0.000 0.744 104 E HN 0.311 nan 8.360 nan 0.000 0.491 105 L N -1.290 119.898 121.223 -0.058 0.000 3.406 105 L HA 0.294 4.629 4.340 -0.008 0.000 0.309 105 L C 2.076 178.908 176.870 -0.063 0.000 1.159 105 L CA 0.395 55.185 54.840 -0.083 0.000 1.122 105 L CB 0.185 42.129 42.059 -0.192 0.000 1.633 105 L HN 0.114 nan 8.230 nan 0.000 0.607 106 A N 0.656 123.445 122.820 -0.052 0.000 1.948 106 A HA -0.249 4.066 4.320 -0.008 0.000 0.220 106 A C 1.707 179.274 177.584 -0.029 0.000 1.177 106 A CA 2.441 54.454 52.037 -0.040 0.000 0.636 106 A CB -0.464 18.517 19.000 -0.032 0.000 0.815 106 A HN 0.435 nan 8.150 nan 0.000 0.449 107 N N -1.340 117.347 118.700 -0.022 0.000 2.230 107 N HA 0.111 4.846 4.740 -0.008 0.000 0.202 107 N C 1.055 176.558 175.510 -0.013 0.000 1.119 107 N CA 0.364 53.405 53.050 -0.015 0.000 0.851 107 N CB 0.107 38.588 38.487 -0.010 0.000 0.990 107 N HN 0.515 nan 8.380 nan 0.000 0.497 108 K N -1.098 119.292 120.400 -0.016 0.000 2.367 108 K HA 0.241 4.556 4.320 -0.008 0.000 0.195 108 K C -0.311 176.284 176.600 -0.009 0.000 1.060 108 K CA 0.191 56.472 56.287 -0.010 0.000 1.022 108 K CB 1.373 33.870 32.500 -0.005 0.000 0.894 108 K HN -0.096 nan 8.250 nan 0.000 0.540 109 V N 2.524 122.427 119.914 -0.018 0.000 2.383 109 V HA 0.027 4.143 4.120 -0.008 0.000 0.275 109 V C 0.383 176.470 176.094 -0.012 0.000 1.036 109 V CA -0.294 61.998 62.300 -0.014 0.000 0.889 109 V CB 1.327 33.130 31.823 -0.034 0.000 0.985 109 V HN 0.110 nan 8.190 nan 0.000 0.459 110 D N 4.147 124.548 120.400 0.002 0.000 2.230 110 D HA 0.160 4.795 4.640 -0.008 0.000 0.274 110 D C 0.792 177.082 176.300 -0.015 0.000 1.222 110 D CA 0.598 54.598 54.000 -0.000 0.000 0.943 110 D CB 0.159 40.967 40.800 0.014 0.000 0.920 110 D HN 0.437 nan 8.370 nan 0.000 0.300 111 M N 0.675 120.277 119.600 0.002 0.000 2.250 111 M HA 0.220 4.696 4.480 -0.008 0.000 0.344 111 M C -0.207 176.050 176.300 -0.072 0.000 1.150 111 M CA -0.616 54.632 55.300 -0.087 0.000 1.147 111 M CB 2.034 34.574 32.600 -0.100 0.000 1.498 111 M HN 0.012 nan 8.290 nan 0.000 0.461 112 V N 2.920 122.721 119.914 -0.189 0.000 2.435 112 V HA 0.495 4.611 4.120 -0.008 0.000 0.290 112 V C -2.026 173.935 176.094 -0.221 0.000 1.030 112 V CA -0.354 61.885 62.300 -0.103 0.000 0.881 112 V CB 1.029 32.822 31.823 -0.049 0.000 0.983 112 V HN 0.841 nan 8.190 nan 0.000 0.445 113 W N 5.851 127.155 121.300 0.006 0.000 2.475 113 W HA 0.626 5.285 4.660 -0.001 0.000 0.320 113 W C -0.282 176.293 176.519 0.093 0.000 1.022 113 W CA -0.564 56.800 57.345 0.033 0.000 1.240 113 W CB 1.657 31.100 29.460 -0.028 0.000 1.328 113 W HN 0.446 nan 8.180 nan 0.000 0.439 114 I N 4.682 125.453 120.570 0.336 0.000 2.379 114 I HA 0.033 4.198 4.170 -0.008 0.000 0.290 114 I C 1.121 177.478 176.117 0.399 0.000 1.063 114 I CA -0.127 61.340 61.300 0.279 0.000 1.351 114 I CB 0.619 38.753 38.000 0.223 0.000 1.410 114 I HN 0.436 nan 8.210 nan 0.000 0.505 115 V N 3.020 123.108 119.914 0.289 0.000 3.319 115 V HA 0.740 4.855 4.120 -0.008 0.000 0.317 115 V C 0.499 176.670 176.094 0.128 0.000 1.411 115 V CA 0.276 62.794 62.300 0.363 0.000 1.112 115 V CB -0.413 31.692 31.823 0.470 0.000 1.031 115 V HN 0.951 nan 8.190 nan 0.000 0.448 116 G N -1.437 107.210 108.800 -0.255 0.000 2.326 116 G HA2 0.473 4.429 3.960 -0.008 0.000 0.413 116 G HA3 0.473 4.429 3.960 -0.008 0.000 0.413 116 G C -0.265 174.425 174.900 -0.349 0.000 1.444 116 G CA -0.090 44.699 45.100 -0.517 0.000 1.002 116 G HN 0.921 nan 8.290 nan 0.000 0.649 117 G N -0.834 107.802 108.800 -0.274 0.000 3.194 117 G HA2 0.594 4.549 3.960 -0.008 0.000 0.160 117 G HA3 0.594 4.549 3.960 -0.008 0.000 0.160 117 G C 1.494 176.305 174.900 -0.149 0.000 1.267 117 G CA 1.173 46.145 45.100 -0.213 0.000 0.962 117 G HN 1.336 nan 8.290 nan 0.000 0.612 118 S N 0.180 115.945 115.700 0.108 0.000 2.353 118 S HA -0.144 4.322 4.470 -0.008 0.000 0.222 118 S C 2.640 177.299 174.600 0.098 0.000 1.035 118 S CA 1.873 60.189 58.200 0.193 0.000 1.025 118 S CB -0.493 62.802 63.200 0.159 0.000 0.902 118 S HN 0.396 nan 8.310 nan 0.000 0.440 119 S N 0.746 116.472 115.700 0.044 0.000 2.370 119 S HA -0.090 4.376 4.470 -0.008 0.000 0.226 119 S C 2.004 176.615 174.600 0.018 0.000 1.033 119 S CA 1.262 59.480 58.200 0.029 0.000 1.011 119 S CB -0.370 62.843 63.200 0.021 0.000 0.852 119 S HN 0.364 nan 8.310 nan 0.000 0.457 120 V N 0.208 120.104 119.914 -0.030 0.000 2.307 120 V HA -0.170 3.945 4.120 -0.008 0.000 0.245 120 V C 1.781 177.890 176.094 0.025 0.000 1.045 120 V CA 1.562 63.837 62.300 -0.043 0.000 1.024 120 V CB -1.091 30.657 31.823 -0.125 0.000 0.651 120 V HN 0.541 nan 8.190 nan 0.000 0.449 121 Y N 0.692 121.020 120.300 0.047 0.000 2.114 121 Y HA -0.310 4.234 4.550 -0.009 0.000 0.282 121 Y C 2.758 178.619 175.900 -0.065 0.000 1.165 121 Y CA 2.056 60.163 58.100 0.012 0.000 1.148 121 Y CB -0.226 38.205 38.460 -0.048 0.000 0.972 121 Y HN 0.138 nan 8.280 nan 0.000 0.504 122 K N 0.683 121.134 120.400 0.084 0.000 2.057 122 K HA -0.269 4.047 4.320 -0.008 0.000 0.207 122 K C 2.083 178.717 176.600 0.058 0.000 1.049 122 K CA 1.857 58.151 56.287 0.011 0.000 0.931 122 K CB -0.179 32.322 32.500 0.002 0.000 0.714 122 K HN 0.357 nan 8.250 nan 0.000 0.440 123 E N -0.205 120.037 120.200 0.069 0.000 2.072 123 E HA -0.175 4.170 4.350 -0.008 0.000 0.191 123 E C 1.806 178.476 176.600 0.116 0.000 0.985 123 E CA 0.959 57.408 56.400 0.081 0.000 0.801 123 E CB -0.121 29.612 29.700 0.056 0.000 0.750 123 E HN 0.417 nan 8.360 nan 0.000 0.452 124 A N 0.855 123.743 122.820 0.114 0.000 1.908 124 A HA -0.187 4.128 4.320 -0.008 0.000 0.218 124 A C 2.142 179.848 177.584 0.203 0.000 1.181 124 A CA 1.723 53.844 52.037 0.140 0.000 0.627 124 A CB -0.495 18.594 19.000 0.149 0.000 0.818 124 A HN 0.316 nan 8.150 nan 0.000 0.445 125 M N -0.998 118.716 119.600 0.191 0.000 2.476 125 M HA -0.040 4.436 4.480 -0.008 0.000 0.262 125 M C 0.758 177.217 176.300 0.266 0.000 1.079 125 M CA 1.025 56.480 55.300 0.257 0.000 1.104 125 M CB -0.126 32.536 32.600 0.103 0.000 1.409 125 M HN 0.447 nan 8.290 nan 0.000 0.467 126 N N -1.392 117.417 118.700 0.181 0.000 2.187 126 N HA 0.032 4.767 4.740 -0.008 0.000 0.212 126 N C -0.166 175.416 175.510 0.121 0.000 1.152 126 N CA -0.054 53.074 53.050 0.130 0.000 0.872 126 N CB 0.387 38.927 38.487 0.088 0.000 1.025 126 N HN 0.195 nan 8.380 nan 0.000 0.514 127 H N 1.565 120.678 119.070 0.071 0.000 2.562 127 H HA 0.275 4.826 4.556 -0.007 0.000 0.314 127 H C -2.528 172.826 175.328 0.042 0.000 1.079 127 H CA -1.900 54.178 56.048 0.051 0.000 1.349 127 H CB 1.072 30.866 29.762 0.053 0.000 1.432 127 H HN -0.055 nan 8.280 nan 0.000 0.479 128 P HA 0.204 nan 4.420 nan 0.000 0.266 128 P C -0.072 177.228 177.300 -0.001 0.000 1.195 128 P CA 0.535 63.540 63.100 -0.159 0.000 0.768 128 P CB 0.786 32.356 31.700 -0.216 0.000 0.838 129 G N 0.681 109.507 108.800 0.045 0.000 2.346 129 G HA2 0.060 4.016 3.960 -0.008 0.000 0.294 129 G HA3 0.060 4.016 3.960 -0.008 0.000 0.294 129 G C -1.823 173.163 174.900 0.143 0.000 1.294 129 G CA -0.762 44.404 45.100 0.110 0.000 0.962 129 G HN 0.619 nan 8.290 nan 0.000 0.508 130 H N -0.237 118.858 119.070 0.042 0.000 2.562 130 H HA 0.813 5.365 4.556 -0.007 0.000 0.314 130 H C -0.802 174.561 175.328 0.058 0.000 1.079 130 H CA -0.501 55.567 56.048 0.033 0.000 1.349 130 H CB 1.208 30.986 29.762 0.027 0.000 1.432 130 H HN 0.910 nan 8.280 nan 0.000 0.479 131 L N 4.616 126.018 121.223 0.297 0.000 2.513 131 L HA 0.417 4.752 4.340 -0.008 0.000 0.261 131 L C -1.513 175.509 176.870 0.252 0.000 0.945 131 L CA -0.491 54.464 54.840 0.192 0.000 0.848 131 L CB 1.660 43.873 42.059 0.256 0.000 1.334 131 L HN 0.594 nan 8.230 nan 0.000 0.407 132 K N 4.976 125.472 120.400 0.160 0.000 2.203 132 K HA 0.757 5.072 4.320 -0.008 0.000 0.251 132 K C -1.479 175.252 176.600 0.218 0.000 0.944 132 K CA -0.703 55.684 56.287 0.166 0.000 0.829 132 K CB 2.027 34.570 32.500 0.070 0.000 1.125 132 K HN 0.530 nan 8.250 nan 0.000 0.430 133 L N 3.008 124.325 121.223 0.157 0.000 2.325 133 L HA 0.455 4.791 4.340 -0.008 0.000 0.281 133 L C -0.990 175.955 176.870 0.125 0.000 1.004 133 L CA -0.771 54.187 54.840 0.196 0.000 0.823 133 L CB 0.664 42.744 42.059 0.034 0.000 1.236 133 L HN 0.440 nan 8.230 nan 0.000 0.415 134 F N 3.200 123.288 119.950 0.231 0.000 2.350 134 F HA 0.406 4.929 4.527 -0.007 0.000 0.365 134 F C 0.145 176.080 175.800 0.226 0.000 1.122 134 F CA -0.572 57.591 58.000 0.272 0.000 1.139 134 F CB 1.417 40.656 39.000 0.398 0.000 1.220 134 F HN 0.046 nan 8.300 nan 0.000 0.499 135 V N 2.856 122.933 119.914 0.271 0.000 2.409 135 V HA 0.375 4.490 4.120 -0.008 0.000 0.291 135 V C -0.073 176.116 176.094 0.158 0.000 1.020 135 V CA -0.758 61.605 62.300 0.106 0.000 0.848 135 V CB 1.809 33.639 31.823 0.011 0.000 0.990 135 V HN 0.653 nan 8.190 nan 0.000 0.430 136 T N 5.675 120.296 114.554 0.113 0.000 2.744 136 T HA 0.379 4.724 4.350 -0.008 0.000 0.291 136 T C 0.152 174.788 174.700 -0.106 0.000 0.957 136 T CA -0.607 61.515 62.100 0.036 0.000 1.002 136 T CB 0.452 69.328 68.868 0.014 0.000 0.919 136 T HN 0.384 nan 8.240 nan 0.000 0.468 137 R N 3.479 123.920 120.500 -0.099 0.000 2.235 137 R HA 0.271 4.607 4.340 -0.008 0.000 0.338 137 R C -0.182 176.036 176.300 -0.137 0.000 1.087 137 R CA -0.616 55.426 56.100 -0.097 0.000 0.948 137 R CB 0.224 30.500 30.300 -0.041 0.000 1.099 137 R HN 0.524 nan 8.270 nan 0.000 0.483 138 I N 5.052 125.486 120.570 -0.228 0.000 2.436 138 I HA 0.072 4.237 4.170 -0.008 0.000 0.289 138 I C 1.324 177.395 176.117 -0.078 0.000 1.083 138 I CA -0.007 61.142 61.300 -0.252 0.000 1.372 138 I CB 0.486 38.128 38.000 -0.597 0.000 1.408 138 I HN 0.419 nan 8.210 nan 0.000 0.516 139 M N 6.616 126.197 119.600 -0.032 0.000 3.057 139 M HA 0.244 4.720 4.480 -0.008 0.000 0.246 139 M C -0.058 176.230 176.300 -0.020 0.000 1.289 139 M CA 0.169 55.456 55.300 -0.023 0.000 1.161 139 M CB -0.358 32.220 32.600 -0.036 0.000 1.302 139 M HN 0.550 nan 8.290 nan 0.000 0.483 140 Q N -0.502 119.292 119.800 -0.010 0.000 2.511 140 Q HA 0.349 4.685 4.340 -0.008 0.000 0.289 140 Q C -1.432 174.504 176.000 -0.107 0.000 1.021 140 Q CA -1.088 54.649 55.803 -0.109 0.000 0.785 140 Q CB 2.350 30.938 28.738 -0.250 0.000 1.472 140 Q HN 0.120 nan 8.270 nan 0.000 0.411 141 D N 0.678 120.965 120.400 -0.189 0.000 2.256 141 D HA 0.448 5.083 4.640 -0.008 0.000 0.250 141 D C -1.159 174.963 176.300 -0.298 0.000 1.093 141 D CA 0.466 54.408 54.000 -0.097 0.000 0.882 141 D CB 0.556 41.328 40.800 -0.046 0.000 1.185 141 D HN 0.178 nan 8.370 nan 0.000 0.437 142 F N 0.456 120.492 119.950 0.144 0.000 2.547 142 F HA 0.150 4.676 4.527 -0.003 0.000 0.316 142 F C 0.661 176.525 175.800 0.107 0.000 1.121 142 F CA -1.008 57.078 58.000 0.144 0.000 0.911 142 F CB 1.587 40.731 39.000 0.239 0.000 1.179 142 F HN 0.156 nan 8.300 nan 0.000 0.443 143 E N 2.208 122.561 120.200 0.255 0.000 2.415 143 E HA 0.331 4.676 4.350 -0.008 0.000 0.263 143 E C -0.956 175.707 176.600 0.105 0.000 0.995 143 E CA 0.413 56.911 56.400 0.163 0.000 0.915 143 E CB 0.595 30.365 29.700 0.117 0.000 0.951 143 E HN 0.620 nan 8.360 nan 0.000 0.449 144 S N 2.702 118.438 115.700 0.059 0.000 2.588 144 S HA 0.178 4.643 4.470 -0.008 0.000 0.275 144 S C -0.819 173.692 174.600 -0.148 0.000 1.130 144 S CA -0.713 57.384 58.200 -0.172 0.000 0.855 144 S CB 1.429 64.340 63.200 -0.481 0.000 1.116 144 S HN 0.725 nan 8.310 nan 0.000 0.472 145 D N -0.525 119.742 120.400 -0.222 0.000 2.503 145 D HA 0.178 4.814 4.640 -0.008 0.000 0.218 145 D C 0.117 176.366 176.300 -0.084 0.000 1.183 145 D CA -0.043 53.934 54.000 -0.038 0.000 0.827 145 D CB 0.467 41.270 40.800 0.005 0.000 1.034 145 D HN 0.399 nan 8.370 nan 0.000 0.510 146 T N -1.010 113.277 114.554 -0.445 0.000 2.993 146 T HA 0.605 4.950 4.350 -0.008 0.000 0.312 146 T C -1.920 172.451 174.700 -0.548 0.000 1.115 146 T CA -0.634 61.316 62.100 -0.251 0.000 1.027 146 T CB 0.666 69.495 68.868 -0.065 0.000 1.116 146 T HN -0.074 nan 8.240 nan 0.000 0.464 147 F N 2.860 122.883 119.950 0.121 0.000 2.577 147 F HA 0.686 5.211 4.527 -0.004 0.000 0.318 147 F C -0.348 175.572 175.800 0.201 0.000 1.065 147 F CA -1.298 56.795 58.000 0.155 0.000 0.929 147 F CB 1.535 40.600 39.000 0.109 0.000 1.237 147 F HN 0.583 nan 8.300 nan 0.000 0.468 148 F N 4.291 124.374 119.950 0.223 0.000 2.412 148 F HA 0.487 5.010 4.527 -0.007 0.000 0.348 148 F C -2.053 173.809 175.800 0.103 0.000 1.102 148 F CA -2.604 55.464 58.000 0.113 0.000 1.196 148 F CB 0.437 39.437 39.000 -0.002 0.000 1.144 148 F HN 0.190 nan 8.300 nan 0.000 0.541 149 P HA 0.000 nan 4.420 nan 0.000 0.270 149 P C -0.957 176.183 177.300 -0.266 0.000 1.223 149 P CA -0.312 62.585 63.100 -0.339 0.000 0.785 149 P CB 0.351 31.818 31.700 -0.389 0.000 0.923 150 E N 1.275 121.411 120.200 -0.108 0.000 2.529 150 E HA -0.007 4.339 4.350 -0.008 0.000 0.259 150 E C -0.401 176.151 176.600 -0.080 0.000 0.966 150 E CA -0.011 56.361 56.400 -0.048 0.000 0.937 150 E CB 0.023 29.714 29.700 -0.016 0.000 0.923 150 E HN 0.289 nan 8.360 nan 0.000 0.468 151 I N 4.476 125.010 120.570 -0.061 0.000 2.322 151 I HA 0.013 4.179 4.170 -0.008 0.000 0.292 151 I C 0.262 176.391 176.117 0.020 0.000 1.060 151 I CA -0.403 60.827 61.300 -0.116 0.000 1.309 151 I CB 0.629 38.456 38.000 -0.287 0.000 1.415 151 I HN 0.468 nan 8.210 nan 0.000 0.492 152 D N 7.434 127.927 120.400 0.154 0.000 2.344 152 D HA 0.091 4.727 4.640 -0.008 0.000 0.253 152 D C 0.860 177.290 176.300 0.217 0.000 1.255 152 D CA 0.050 54.150 54.000 0.166 0.000 0.894 152 D CB 0.974 41.871 40.800 0.162 0.000 1.067 152 D HN 0.461 nan 8.370 nan 0.000 0.492 153 L N 2.953 124.265 121.223 0.147 0.000 2.551 153 L HA -0.038 4.298 4.340 -0.008 0.000 0.228 153 L C 1.920 178.866 176.870 0.126 0.000 1.153 153 L CA 0.321 55.263 54.840 0.170 0.000 0.851 153 L CB -0.104 42.041 42.059 0.143 0.000 0.959 153 L HN 0.376 nan 8.230 nan 0.000 0.451 154 E N 0.832 121.084 120.200 0.087 0.000 2.152 154 E HA -0.168 4.177 4.350 -0.008 0.000 0.192 154 E C 1.997 178.609 176.600 0.019 0.000 0.983 154 E CA 1.373 57.801 56.400 0.047 0.000 0.818 154 E CB 0.242 29.960 29.700 0.029 0.000 0.758 154 E HN 0.301 nan 8.360 nan 0.000 0.467 155 K N -1.535 118.867 120.400 0.002 0.000 2.262 155 K HA 0.091 4.407 4.320 -0.008 0.000 0.200 155 K C -0.206 176.285 176.600 -0.181 0.000 1.058 155 K CA 0.105 56.313 56.287 -0.132 0.000 0.974 155 K CB 0.301 32.652 32.500 -0.249 0.000 0.910 155 K HN 0.033 nan 8.250 nan 0.000 0.484 156 Y N 2.797 123.148 120.300 0.086 0.000 2.477 156 Y HA 0.126 4.672 4.550 -0.007 0.000 0.349 156 Y C -0.189 175.844 175.900 0.222 0.000 0.977 156 Y CA -0.575 57.616 58.100 0.152 0.000 1.214 156 Y CB 0.623 39.158 38.460 0.124 0.000 1.124 156 Y HN -0.282 nan 8.280 nan 0.000 0.521 157 K N 4.184 124.740 120.400 0.261 0.000 2.297 157 K HA 0.192 4.508 4.320 -0.008 0.000 0.286 157 K C -0.679 175.983 176.600 0.104 0.000 1.053 157 K CA -0.901 55.484 56.287 0.164 0.000 0.940 157 K CB 1.714 34.257 32.500 0.072 0.000 1.019 157 K HN 0.462 nan 8.250 nan 0.000 0.475 158 L N 4.842 126.053 121.223 -0.021 0.000 2.361 158 L HA 0.140 4.475 4.340 -0.008 0.000 0.278 158 L C -0.504 176.237 176.870 -0.214 0.000 1.113 158 L CA 0.083 54.688 54.840 -0.392 0.000 0.849 158 L CB 0.053 41.890 42.059 -0.369 0.000 1.155 158 L HN 0.455 nan 8.230 nan 0.000 0.452 159 L N 7.969 129.052 121.223 -0.232 0.000 2.380 159 L HA 0.311 4.647 4.340 -0.008 0.000 0.273 159 L C -0.969 175.865 176.870 -0.060 0.000 1.138 159 L CA -1.334 53.453 54.840 -0.088 0.000 0.832 159 L CB 0.390 42.429 42.059 -0.032 0.000 1.124 159 L HN 0.582 nan 8.230 nan 0.000 0.454 160 P HA -0.031 nan 4.420 nan 0.000 0.241 160 P C -0.372 176.941 177.300 0.021 0.000 1.191 160 P CA 0.717 63.815 63.100 -0.004 0.000 0.771 160 P CB 0.340 32.042 31.700 0.004 0.000 0.929 161 E N -2.104 118.130 120.200 0.057 0.000 2.396 161 E HA 0.420 4.765 4.350 -0.008 0.000 0.280 161 E C -1.912 174.797 176.600 0.183 0.000 1.065 161 E CA -0.961 55.491 56.400 0.087 0.000 0.831 161 E CB 0.941 30.672 29.700 0.051 0.000 1.272 161 E HN -0.152 nan 8.360 nan 0.000 0.443 162 Y N 0.582 120.902 120.300 0.034 0.000 2.436 162 Y HA 0.338 4.883 4.550 -0.008 0.000 0.327 162 Y C -2.773 173.180 175.900 0.087 0.000 1.138 162 Y CA -1.743 56.394 58.100 0.061 0.000 1.042 162 Y CB 2.154 40.655 38.460 0.068 0.000 1.302 162 Y HN 0.428 nan 8.280 nan 0.000 0.439 163 P HA 0.237 nan 4.420 nan 0.000 0.264 163 P C 0.596 177.907 177.300 0.018 0.000 1.193 163 P CA 1.863 64.876 63.100 -0.145 0.000 0.763 163 P CB 0.618 32.169 31.700 -0.250 0.000 0.810 164 G N 1.318 110.156 108.800 0.062 0.000 2.176 164 G HA2 -0.187 3.769 3.960 -0.008 0.000 0.253 164 G HA3 -0.187 3.769 3.960 -0.008 0.000 0.253 164 G C -0.127 174.872 174.900 0.164 0.000 0.979 164 G CA -0.059 45.100 45.100 0.098 0.000 0.641 164 G HN 0.552 nan 8.290 nan 0.000 0.530 165 V N 2.306 122.344 119.914 0.208 0.000 2.378 165 V HA 0.573 4.688 4.120 -0.008 0.000 0.288 165 V C 0.427 176.608 176.094 0.145 0.000 1.016 165 V CA -1.225 61.196 62.300 0.202 0.000 0.840 165 V CB 1.580 33.603 31.823 0.333 0.000 0.994 165 V HN 0.220 nan 8.190 nan 0.000 0.431 166 L N 3.775 125.069 121.223 0.118 0.000 2.490 166 L HA 0.202 4.537 4.340 -0.008 0.000 0.274 166 L C 1.429 178.422 176.870 0.205 0.000 1.201 166 L CA 0.785 55.728 54.840 0.172 0.000 0.869 166 L CB 0.732 42.924 42.059 0.222 0.000 1.123 166 L HN 0.745 nan 8.230 nan 0.000 0.484 167 S N 0.095 115.863 115.700 0.114 0.000 2.503 167 S HA 0.019 4.484 4.470 -0.008 0.000 0.215 167 S C 0.361 174.976 174.600 0.025 0.000 1.003 167 S CA -0.270 57.975 58.200 0.075 0.000 0.910 167 S CB -0.017 63.211 63.200 0.048 0.000 0.790 167 S HN 0.844 nan 8.310 nan 0.000 0.514 168 D N 1.080 121.486 120.400 0.011 0.000 2.387 168 D HA 0.232 4.867 4.640 -0.008 0.000 0.251 168 D C -0.036 176.198 176.300 -0.109 0.000 1.141 168 D CA -0.565 53.411 54.000 -0.040 0.000 0.987 168 D CB 0.555 41.335 40.800 -0.033 0.000 1.116 168 D HN -0.125 nan 8.370 nan 0.000 0.491 169 V N 1.301 121.131 119.914 -0.140 0.000 2.572 169 V HA 0.051 4.166 4.120 -0.008 0.000 0.291 169 V C 0.563 176.470 176.094 -0.312 0.000 1.039 169 V CA -0.238 61.924 62.300 -0.229 0.000 1.055 169 V CB 0.618 32.339 31.823 -0.170 0.000 0.969 169 V HN 0.421 nan 8.190 nan 0.000 0.482 170 Q N 3.470 122.931 119.800 -0.566 0.000 2.205 170 Q HA 0.627 4.963 4.340 -0.008 0.000 0.249 170 Q C -0.388 175.191 176.000 -0.702 0.000 0.948 170 Q CA -0.450 54.903 55.803 -0.750 0.000 0.895 170 Q CB 2.314 30.173 28.738 -1.465 0.000 1.249 170 Q HN 0.850 nan 8.270 nan 0.000 0.458 171 E N 0.680 120.609 120.200 -0.452 0.000 2.291 171 E HA 0.355 4.700 4.350 -0.008 0.000 0.276 171 E C -1.499 175.066 176.600 -0.058 0.000 0.896 171 E CA -0.116 56.150 56.400 -0.223 0.000 0.774 171 E CB 1.437 31.062 29.700 -0.125 0.000 1.227 171 E HN 0.499 nan 8.360 nan 0.000 0.413 172 E N 3.075 123.324 120.200 0.083 0.000 2.331 172 E HA 0.289 4.635 4.350 -0.008 0.000 0.275 172 E C -0.991 175.674 176.600 0.109 0.000 0.895 172 E CA -0.963 55.509 56.400 0.120 0.000 0.753 172 E CB 1.907 31.727 29.700 0.199 0.000 1.216 172 E HN 0.473 nan 8.360 nan 0.000 0.434 173 K N 0.860 121.309 120.400 0.083 0.000 3.035 173 K HA -0.284 4.031 4.320 -0.008 0.000 0.262 173 K C 0.601 177.250 176.600 0.082 0.000 1.024 173 K CA 0.685 57.020 56.287 0.080 0.000 0.748 173 K CB -1.545 31.011 32.500 0.092 0.000 1.247 173 K HN 1.101 nan 8.250 nan 0.000 0.482 174 G N -0.031 108.806 108.800 0.061 0.000 2.155 174 G HA2 -0.303 3.653 3.960 -0.008 0.000 0.257 174 G HA3 -0.303 3.653 3.960 -0.008 0.000 0.257 174 G C 0.119 175.057 174.900 0.064 0.000 0.983 174 G CA 0.556 45.685 45.100 0.049 0.000 0.676 174 G HN 0.437 nan 8.290 nan 0.000 0.528 175 I N 0.719 121.345 120.570 0.092 0.000 2.355 175 I HA 0.321 4.486 4.170 -0.008 0.000 0.288 175 I C 0.519 176.687 176.117 0.085 0.000 0.999 175 I CA -0.742 60.629 61.300 0.118 0.000 1.163 175 I CB 1.379 39.488 38.000 0.182 0.000 1.316 175 I HN -0.065 nan 8.210 nan 0.000 0.454 176 K N 6.356 126.766 120.400 0.018 0.000 2.270 176 K HA 0.453 4.769 4.320 -0.008 0.000 0.276 176 K C -1.111 175.480 176.600 -0.016 0.000 1.023 176 K CA -0.196 56.049 56.287 -0.069 0.000 0.955 176 K CB 0.929 33.377 32.500 -0.086 0.000 0.975 176 K HN 0.525 nan 8.250 nan 0.000 0.471 177 Y N -1.223 118.940 120.300 -0.229 0.000 2.656 177 Y HA 0.501 5.046 4.550 -0.008 0.000 0.334 177 Y C -1.516 174.137 175.900 -0.412 0.000 1.179 177 Y CA -1.515 56.391 58.100 -0.322 0.000 1.050 177 Y CB 1.208 39.426 38.460 -0.403 0.000 1.308 177 Y HN 0.520 nan 8.280 nan 0.000 0.456 178 K N 1.001 121.254 120.400 -0.244 0.000 2.532 178 K HA 0.671 4.987 4.320 -0.008 0.000 0.265 178 K C -2.129 174.266 176.600 -0.342 0.000 0.948 178 K CA -0.745 55.320 56.287 -0.370 0.000 0.842 178 K CB 2.344 34.731 32.500 -0.189 0.000 1.392 178 K HN 0.590 nan 8.250 nan 0.000 0.436 179 F N 1.105 121.025 119.950 -0.050 0.000 2.399 179 F HA 0.396 4.916 4.527 -0.011 0.000 0.334 179 F C 0.219 175.998 175.800 -0.036 0.000 1.097 179 F CA -0.423 57.533 58.000 -0.074 0.000 1.076 179 F CB 1.689 40.569 39.000 -0.199 0.000 1.162 179 F HN 0.474 nan 8.300 nan 0.000 0.495 180 E N 1.116 121.425 120.200 0.183 0.000 2.367 180 E HA 0.686 5.032 4.350 -0.008 0.000 0.273 180 E C -1.582 174.975 176.600 -0.072 0.000 0.903 180 E CA -0.999 55.409 56.400 0.013 0.000 0.764 180 E CB 3.164 32.872 29.700 0.013 0.000 1.252 180 E HN 0.263 nan 8.360 nan 0.000 0.446 181 V N 2.192 121.914 119.914 -0.320 0.000 2.638 181 V HA 0.411 4.527 4.120 -0.008 0.000 0.306 181 V C -1.410 174.367 176.094 -0.528 0.000 1.052 181 V CA -0.876 61.103 62.300 -0.534 0.000 0.885 181 V CB 0.914 32.217 31.823 -0.867 0.000 0.999 181 V HN 0.586 nan 8.190 nan 0.000 0.424 182 Y N 1.835 121.995 120.300 -0.233 0.000 2.509 182 Y HA 0.716 5.261 4.550 -0.008 0.000 0.341 182 Y C 0.148 176.068 175.900 0.033 0.000 1.038 182 Y CA -0.722 57.356 58.100 -0.036 0.000 1.089 182 Y CB 2.114 40.597 38.460 0.038 0.000 1.241 182 Y HN 0.696 nan 8.280 nan 0.000 0.468 183 E N 2.659 123.027 120.200 0.282 0.000 2.290 183 E HA 0.425 4.770 4.350 -0.008 0.000 0.274 183 E C -1.698 175.005 176.600 0.172 0.000 0.889 183 E CA -0.966 55.575 56.400 0.235 0.000 0.760 183 E CB 1.504 31.287 29.700 0.138 0.000 1.206 183 E HN 0.669 nan 8.360 nan 0.000 0.419 184 K N 2.699 123.146 120.400 0.079 0.000 2.350 184 K HA 0.522 4.837 4.320 -0.008 0.000 0.241 184 K C -1.028 175.537 176.600 -0.059 0.000 0.994 184 K CA -0.909 55.275 56.287 -0.173 0.000 0.839 184 K CB 1.919 34.011 32.500 -0.680 0.000 1.244 184 K HN 0.387 nan 8.250 nan 0.000 0.443 185 N N 1.468 120.093 118.700 -0.126 0.000 2.629 185 N HA 0.109 4.844 4.740 -0.008 0.000 0.277 185 N C -2.160 173.287 175.510 -0.106 0.000 1.188 185 N CA -0.384 52.588 53.050 -0.130 0.000 0.835 185 N CB 1.087 39.402 38.487 -0.286 0.000 1.420 185 N HN 0.869 nan 8.380 nan 0.000 0.542 186 D N 0.000 120.357 120.400 -0.072 0.000 6.856 186 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 186 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 186 D CB 0.000 40.747 40.800 -0.089 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683