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 3nxx_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 0.000 176.083 176.094 -0.019 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 2 G N 1.772 110.555 108.800 -0.027 0.000 2.666 2 G HA2 0.581 4.545 3.960 0.006 0.000 0.207 2 G HA3 0.581 4.545 3.960 0.006 0.000 0.207 2 G C 0.423 175.282 174.900 -0.069 0.000 1.481 2 G CA 0.304 45.384 45.100 -0.033 0.000 1.071 2 G HN 1.234 nan 8.290 nan 0.000 0.572 3 S N -1.140 114.495 115.700 -0.107 0.000 2.593 3 S HA 0.459 4.932 4.470 0.006 0.000 0.269 3 S C -0.377 174.083 174.600 -0.234 0.000 1.334 3 S CA -0.466 57.629 58.200 -0.174 0.000 1.015 3 S CB 1.383 64.456 63.200 -0.212 0.000 0.912 3 S HN 0.649 nan 8.310 nan 0.000 0.541 4 L N 1.828 122.919 121.223 -0.220 0.000 2.317 4 L HA 0.638 4.981 4.340 0.006 0.000 0.281 4 L C -0.890 175.836 176.870 -0.241 0.000 1.024 4 L CA -0.207 54.515 54.840 -0.197 0.000 0.810 4 L CB 1.043 43.061 42.059 -0.069 0.000 1.240 4 L HN 0.852 nan 8.230 nan 0.000 0.427 5 N N 3.253 121.775 118.700 -0.297 0.000 2.331 5 N HA 0.457 5.201 4.740 0.006 0.000 0.280 5 N C -1.690 173.828 175.510 0.013 0.000 1.155 5 N CA -0.452 52.430 53.050 -0.279 0.000 0.822 5 N CB 1.859 39.696 38.487 -1.083 0.000 1.619 5 N HN 0.500 nan 8.380 nan 0.000 0.476 6 C N 1.065 120.515 119.300 0.251 0.000 2.454 6 C HA 0.706 5.170 4.460 0.006 0.000 0.336 6 C C 0.310 175.658 174.990 0.596 0.000 1.189 6 C CA -0.634 58.664 59.018 0.465 0.000 1.877 6 C CB 0.791 28.809 27.740 0.463 0.000 2.348 6 C HN 0.708 nan 8.230 nan 0.000 0.508 7 I N 1.919 122.883 120.570 0.656 0.000 2.619 7 I HA 0.813 4.986 4.170 0.006 0.000 0.292 7 I C -1.269 175.110 176.117 0.437 0.000 1.100 7 I CA -0.199 61.444 61.300 0.572 0.000 1.043 7 I CB 1.476 39.779 38.000 0.506 0.000 1.239 7 I HN 0.508 nan 8.210 nan 0.000 0.420 8 V N 6.242 126.279 119.914 0.205 0.000 3.120 8 V HA 0.881 5.005 4.120 0.006 0.000 0.303 8 V C -1.273 174.838 176.094 0.029 0.000 1.238 8 V CA -0.209 62.102 62.300 0.019 0.000 1.008 8 V CB 2.229 33.708 31.823 -0.574 0.000 1.064 8 V HN 0.885 nan 8.190 nan 0.000 0.434 9 A N 3.633 126.498 122.820 0.074 0.000 2.331 9 A HA 0.901 5.225 4.320 0.006 0.000 0.320 9 A C -1.179 176.459 177.584 0.090 0.000 1.138 9 A CA -0.453 51.611 52.037 0.044 0.000 0.790 9 A CB 1.673 20.736 19.000 0.104 0.000 1.206 9 A HN 1.593 nan 8.150 nan 0.000 0.470 10 V N 2.981 122.845 119.914 -0.083 0.000 2.733 10 V HA 0.630 4.754 4.120 0.006 0.000 0.306 10 V C 0.307 176.386 176.094 -0.025 0.000 1.084 10 V CA 0.102 62.424 62.300 0.037 0.000 0.905 10 V CB 2.216 33.983 31.823 -0.092 0.000 1.010 10 V HN 1.461 nan 8.190 nan 0.000 0.424 11 S N 4.599 120.408 115.700 0.181 0.000 2.626 11 S HA 0.236 4.710 4.470 0.006 0.000 0.257 11 S C 0.818 175.506 174.600 0.146 0.000 1.288 11 S CA 0.020 58.335 58.200 0.192 0.000 0.980 11 S CB 0.765 64.261 63.200 0.493 0.000 0.975 11 S HN 0.819 nan 8.310 nan 0.000 0.577 12 Q N 1.011 120.888 119.800 0.129 0.000 2.224 12 Q HA -0.090 4.254 4.340 0.006 0.000 0.203 12 Q C 1.071 177.148 176.000 0.128 0.000 0.970 12 Q CA 1.183 57.042 55.803 0.094 0.000 0.865 12 Q CB -0.374 28.398 28.738 0.055 0.000 0.922 12 Q HN 0.843 nan 8.270 nan 0.000 0.445 13 N N -0.177 118.633 118.700 0.184 0.000 2.313 13 N HA -0.016 4.727 4.740 0.006 0.000 0.207 13 N C 0.118 175.844 175.510 0.360 0.000 1.141 13 N CA 0.213 53.401 53.050 0.230 0.000 0.830 13 N CB 0.426 39.061 38.487 0.247 0.000 1.008 13 N HN 0.083 nan 8.380 nan 0.000 0.481 14 M N -1.820 117.966 119.600 0.310 0.000 2.939 14 M HA -0.113 4.371 4.480 0.006 0.000 0.202 14 M C 0.441 176.986 176.300 0.409 0.000 0.592 14 M CA 0.598 56.117 55.300 0.365 0.000 0.749 14 M CB -2.324 30.502 32.600 0.377 0.000 2.692 14 M HN 0.342 nan 8.290 nan 0.000 0.382 15 G N 1.197 110.157 108.800 0.266 0.000 2.432 15 G HA2 0.535 4.498 3.960 0.006 0.000 0.257 15 G HA3 0.535 4.498 3.960 0.006 0.000 0.257 15 G C 1.020 175.953 174.900 0.056 0.000 1.238 15 G CA -0.022 45.014 45.100 -0.105 0.000 0.838 15 G HN 0.730 nan 8.290 nan 0.000 0.547 16 I N -0.516 119.995 120.570 -0.098 0.000 4.526 16 I HA 0.535 4.709 4.170 0.006 0.000 0.330 16 I C 0.632 176.612 176.117 -0.227 0.000 1.323 16 I CA -0.218 61.078 61.300 -0.006 0.000 1.218 16 I CB 0.913 39.005 38.000 0.152 0.000 1.233 16 I HN 0.585 nan 8.210 nan 0.000 0.430 17 G N 1.371 109.986 108.800 -0.307 0.000 2.698 17 G HA2 0.560 4.523 3.960 0.006 0.000 0.293 17 G HA3 0.560 4.523 3.960 0.006 0.000 0.293 17 G C -2.024 172.696 174.900 -0.300 0.000 1.437 17 G CA -0.670 44.240 45.100 -0.316 0.000 0.852 17 G HN 0.099 nan 8.290 nan 0.000 0.499 18 K N 0.707 120.949 120.400 -0.263 0.000 2.581 18 K HA 0.367 4.691 4.320 0.006 0.000 0.249 18 K C -0.201 176.310 176.600 -0.148 0.000 0.966 18 K CA -0.665 55.513 56.287 -0.182 0.000 0.811 18 K CB 0.718 33.113 32.500 -0.175 0.000 1.223 18 K HN 0.443 nan 8.250 nan 0.000 0.438 19 N N 2.540 121.181 118.700 -0.099 0.000 2.735 19 N HA -0.192 4.551 4.740 0.006 0.000 0.248 19 N C 0.403 175.858 175.510 -0.090 0.000 1.083 19 N CA 1.663 54.666 53.050 -0.078 0.000 0.703 19 N CB -1.382 37.062 38.487 -0.072 0.000 1.005 19 N HN 1.105 nan 8.380 nan 0.000 0.550 20 G N -1.571 107.172 108.800 -0.096 0.000 2.148 20 G HA2 -0.306 3.658 3.960 0.006 0.000 0.254 20 G HA3 -0.306 3.658 3.960 0.006 0.000 0.254 20 G C -0.279 174.539 174.900 -0.136 0.000 0.981 20 G CA 0.680 45.725 45.100 -0.091 0.000 0.670 20 G HN 0.693 nan 8.290 nan 0.000 0.528 21 D N -1.198 119.089 120.400 -0.188 0.000 2.732 21 D HA 0.607 5.251 4.640 0.006 0.000 0.292 21 D C 0.589 176.668 176.300 -0.368 0.000 1.135 21 D CA -0.718 53.131 54.000 -0.252 0.000 1.071 21 D CB 0.973 41.635 40.800 -0.229 0.000 1.457 21 D HN 0.090 nan 8.370 nan 0.000 0.547 22 L N 1.344 122.267 121.223 -0.500 0.000 2.436 22 L HA 0.263 4.607 4.340 0.006 0.000 0.265 22 L C -1.342 174.962 176.870 -0.943 0.000 1.168 22 L CA -1.416 52.905 54.840 -0.864 0.000 0.815 22 L CB 0.655 42.065 42.059 -1.081 0.000 1.109 22 L HN 0.300 nan 8.230 nan 0.000 0.462 23 P HA -0.078 nan 4.420 nan 0.000 0.221 23 P C -0.755 176.134 177.300 -0.685 0.000 1.150 23 P CA 0.793 63.469 63.100 -0.707 0.000 0.800 23 P CB 0.124 31.558 31.700 -0.443 0.000 0.787 24 W N -0.586 120.296 121.300 -0.696 0.000 2.578 24 W HA 0.648 5.312 4.660 0.006 0.000 0.353 24 W C -2.546 173.722 176.519 -0.418 0.000 1.088 24 W CA -3.070 53.720 57.345 -0.925 0.000 1.235 24 W CB -1.278 27.444 29.460 -1.231 0.000 1.362 24 W HN -0.319 nan 8.180 nan 0.000 0.592 25 P HA 0.171 nan 4.420 nan 0.000 0.271 25 P C -2.323 174.996 177.300 0.031 0.000 1.233 25 P CA -1.153 61.931 63.100 -0.026 0.000 0.789 25 P CB -0.260 31.461 31.700 0.035 0.000 0.951 26 P HA 0.106 nan 4.420 nan 0.000 0.264 26 P C -0.633 176.702 177.300 0.060 0.000 1.193 26 P CA 0.721 63.818 63.100 -0.005 0.000 0.763 26 P CB 0.127 31.794 31.700 -0.056 0.000 0.810 27 L N 4.239 125.515 121.223 0.090 0.000 2.313 27 L HA 0.416 4.760 4.340 0.006 0.000 0.273 27 L C 1.759 178.708 176.870 0.132 0.000 1.028 27 L CA -0.509 54.380 54.840 0.081 0.000 0.871 27 L CB 1.068 43.095 42.059 -0.053 0.000 1.242 27 L HN 0.350 nan 8.230 nan 0.000 0.434 28 R N 2.133 122.718 120.500 0.142 0.000 2.081 28 R HA -0.133 4.211 4.340 0.006 0.000 0.235 28 R C 1.509 177.954 176.300 0.242 0.000 1.131 28 R CA 1.705 57.915 56.100 0.184 0.000 0.960 28 R CB 0.158 30.539 30.300 0.135 0.000 0.856 28 R HN 0.558 nan 8.270 nan 0.000 0.436 29 N N 0.704 119.541 118.700 0.229 0.000 2.331 29 N HA -0.144 4.600 4.740 0.006 0.000 0.180 29 N C 1.415 177.131 175.510 0.343 0.000 1.019 29 N CA 0.841 54.051 53.050 0.266 0.000 0.881 29 N CB -0.203 38.443 38.487 0.264 0.000 0.972 29 N HN 0.311 nan 8.380 nan 0.000 0.435 30 E N 0.519 120.897 120.200 0.297 0.000 2.051 30 E HA -0.139 4.215 4.350 0.006 0.000 0.192 30 E C 1.631 178.445 176.600 0.357 0.000 0.991 30 E CA 0.623 57.168 56.400 0.242 0.000 0.799 30 E CB -0.273 29.286 29.700 -0.235 0.000 0.748 30 E HN 0.271 nan 8.360 nan 0.000 0.449 31 F N 1.728 121.773 119.950 0.159 0.000 2.171 31 F HA -0.103 4.427 4.527 0.004 0.000 0.300 31 F C 2.378 178.301 175.800 0.204 0.000 1.090 31 F CA 1.350 59.451 58.000 0.168 0.000 1.293 31 F CB -0.110 38.941 39.000 0.086 0.000 1.013 31 F HN -0.074 nan 8.300 nan 0.000 0.486 32 R N -1.377 119.182 120.500 0.097 0.000 2.120 32 R HA -0.234 4.110 4.340 0.006 0.000 0.234 32 R C 2.172 178.429 176.300 -0.072 0.000 1.123 32 R CA 1.793 57.868 56.100 -0.041 0.000 0.975 32 R CB -0.894 29.450 30.300 0.073 0.000 0.866 32 R HN 0.494 nan 8.270 nan 0.000 0.446 33 Y N 0.423 120.692 120.300 -0.052 0.000 2.163 33 Y HA -0.270 4.283 4.550 0.005 0.000 0.288 33 Y C 2.059 177.833 175.900 -0.210 0.000 1.136 33 Y CA 1.609 59.630 58.100 -0.132 0.000 1.147 33 Y CB -0.403 38.004 38.460 -0.088 0.000 0.987 33 Y HN 0.018 nan 8.280 nan 0.000 0.509 34 F N 1.152 120.952 119.950 -0.249 0.000 2.126 34 F HA -0.272 4.258 4.527 0.005 0.000 0.299 34 F C 2.203 177.647 175.800 -0.593 0.000 1.096 34 F CA 2.052 59.807 58.000 -0.408 0.000 1.255 34 F CB -0.497 38.393 39.000 -0.183 0.000 0.997 34 F HN 0.107 nan 8.300 nan 0.000 0.479 35 Q N 0.415 119.803 119.800 -0.687 0.000 2.119 35 Q HA -0.188 4.156 4.340 0.006 0.000 0.201 35 Q C 2.449 178.062 176.000 -0.645 0.000 0.972 35 Q CA 1.616 56.983 55.803 -0.727 0.000 0.847 35 Q CB -0.603 27.798 28.738 -0.562 0.000 0.903 35 Q HN 0.522 nan 8.270 nan 0.000 0.433 36 R N -0.083 120.093 120.500 -0.541 0.000 2.073 36 R HA -0.089 4.255 4.340 0.006 0.000 0.234 36 R C 2.152 178.090 176.300 -0.603 0.000 1.134 36 R CA 1.251 57.075 56.100 -0.461 0.000 0.952 36 R CB 0.042 30.145 30.300 -0.327 0.000 0.850 36 R HN 0.123 nan 8.270 nan 0.000 0.433 37 M N 0.443 119.512 119.600 -0.885 0.000 2.132 37 M HA -0.091 4.392 4.480 0.006 0.000 0.263 37 M C 2.376 177.890 176.300 -1.310 0.000 1.065 37 M CA 2.137 56.822 55.300 -1.026 0.000 1.122 37 M CB -1.130 30.663 32.600 -1.346 0.000 1.365 37 M HN 0.328 nan 8.290 nan 0.000 0.411 38 T N -3.103 110.504 114.554 -1.578 0.000 2.904 38 T HA -0.038 4.315 4.350 0.006 0.000 0.267 38 T C 1.709 175.919 174.700 -0.817 0.000 1.059 38 T CA 1.668 62.742 62.100 -1.709 0.000 1.137 38 T CB -0.617 67.329 68.868 -1.536 0.000 0.879 38 T HN 0.266 nan 8.240 nan 0.000 0.467 39 T N 1.663 115.853 114.554 -0.607 0.000 3.009 39 T HA 0.101 4.455 4.350 0.006 0.000 0.258 39 T C 0.817 175.391 174.700 -0.210 0.000 1.063 39 T CA 0.576 62.482 62.100 -0.324 0.000 1.139 39 T CB -0.233 68.463 68.868 -0.286 0.000 0.890 39 T HN 0.405 nan 8.240 nan 0.000 0.471 40 T N 2.867 117.285 114.554 -0.227 0.000 2.779 40 T HA 0.383 4.737 4.350 0.006 0.000 0.296 40 T C -0.121 174.553 174.700 -0.042 0.000 0.938 40 T CA -0.158 61.868 62.100 -0.123 0.000 1.119 40 T CB 0.756 69.542 68.868 -0.136 0.000 0.891 40 T HN 0.157 nan 8.240 nan 0.000 0.526 41 S N 1.839 117.528 115.700 -0.019 0.000 2.561 41 S HA 0.374 4.848 4.470 0.006 0.000 0.303 41 S C 1.214 175.818 174.600 0.007 0.000 1.110 41 S CA -0.643 57.566 58.200 0.014 0.000 1.034 41 S CB 1.191 64.401 63.200 0.016 0.000 1.010 41 S HN 0.668 nan 8.310 nan 0.000 0.482 42 S N 3.314 119.025 115.700 0.018 0.000 2.562 42 S HA 0.123 4.596 4.470 0.006 0.000 0.221 42 S C 0.399 175.004 174.600 0.009 0.000 0.975 42 S CA -0.027 58.180 58.200 0.012 0.000 0.918 42 S CB -0.308 62.902 63.200 0.017 0.000 0.772 42 S HN 0.547 nan 8.310 nan 0.000 0.531 43 V N 3.255 123.175 119.914 0.010 0.000 2.385 43 V HA 0.350 4.474 4.120 0.006 0.000 0.269 43 V C 0.227 176.323 176.094 0.003 0.000 1.043 43 V CA -0.814 61.490 62.300 0.007 0.000 0.906 43 V CB 0.728 32.556 31.823 0.008 0.000 0.995 43 V HN 0.507 nan 8.190 nan 0.000 0.467 44 E N 4.586 124.787 120.200 0.001 0.000 2.452 44 E HA 0.307 4.661 4.350 0.006 0.000 0.261 44 E C 1.163 177.762 176.600 -0.001 0.000 0.987 44 E CA 0.950 57.349 56.400 -0.001 0.000 0.926 44 E CB 0.395 30.094 29.700 -0.001 0.000 0.934 44 E HN 1.067 nan 8.360 nan 0.000 0.452 45 G N 3.504 112.303 108.800 -0.003 0.000 2.153 45 G HA2 -0.292 3.672 3.960 0.006 0.000 0.252 45 G HA3 -0.292 3.672 3.960 0.006 0.000 0.252 45 G C -0.149 174.749 174.900 -0.003 0.000 0.994 45 G CA 0.666 45.764 45.100 -0.003 0.000 0.698 45 G HN 0.540 nan 8.290 nan 0.000 0.521 46 K N -0.675 119.724 120.400 -0.002 0.000 2.400 46 K HA 0.650 4.974 4.320 0.006 0.000 0.246 46 K C -0.143 176.458 176.600 0.002 0.000 0.995 46 K CA -0.812 55.475 56.287 0.000 0.000 0.840 46 K CB 1.807 34.308 32.500 0.002 0.000 1.293 46 K HN 0.220 nan 8.250 nan 0.000 0.445 47 Q N 0.745 120.549 119.800 0.006 0.000 2.416 47 Q HA 0.340 4.684 4.340 0.006 0.000 0.279 47 Q C -0.843 175.175 176.000 0.031 0.000 1.101 47 Q CA -1.135 54.675 55.803 0.012 0.000 0.830 47 Q CB 1.810 30.554 28.738 0.010 0.000 1.402 47 Q HN 0.438 nan 8.270 nan 0.000 0.445 48 N N 0.971 119.700 118.700 0.049 0.000 2.483 48 N HA 0.300 5.043 4.740 0.006 0.000 0.269 48 N C -0.930 174.645 175.510 0.108 0.000 1.209 48 N CA -0.286 52.828 53.050 0.106 0.000 0.969 48 N CB 0.598 39.203 38.487 0.196 0.000 1.173 48 N HN 0.351 nan 8.380 nan 0.000 0.475 49 L N 1.149 122.449 121.223 0.130 0.000 2.329 49 L HA 0.515 4.859 4.340 0.006 0.000 0.279 49 L C -0.711 176.264 176.870 0.176 0.000 1.014 49 L CA -0.863 54.051 54.840 0.123 0.000 0.814 49 L CB 1.456 43.550 42.059 0.057 0.000 1.257 49 L HN 0.352 nan 8.230 nan 0.000 0.424 50 V N 3.271 123.290 119.914 0.176 0.000 2.435 50 V HA 0.640 4.763 4.120 0.006 0.000 0.290 50 V C -0.208 175.986 176.094 0.167 0.000 1.030 50 V CA -0.573 61.846 62.300 0.200 0.000 0.881 50 V CB 1.352 33.291 31.823 0.193 0.000 0.983 50 V HN 0.697 nan 8.190 nan 0.000 0.445 51 I N 6.593 127.252 120.570 0.148 0.000 2.406 51 I HA 0.656 4.830 4.170 0.006 0.000 0.290 51 I C -0.047 176.121 176.117 0.086 0.000 0.999 51 I CA -0.495 60.861 61.300 0.093 0.000 1.124 51 I CB 1.787 39.818 38.000 0.051 0.000 1.289 51 I HN 0.868 nan 8.210 nan 0.000 0.441 52 M N 4.247 123.890 119.600 0.072 0.000 2.531 52 M HA 0.713 5.197 4.480 0.006 0.000 0.286 52 M C -0.394 175.928 176.300 0.038 0.000 1.232 52 M CA -0.670 54.663 55.300 0.055 0.000 0.877 52 M CB 1.914 34.585 32.600 0.118 0.000 1.726 52 M HN 0.480 nan 8.290 nan 0.000 0.463 53 G N 1.160 109.968 108.800 0.014 0.000 2.667 53 G HA2 0.186 4.150 3.960 0.006 0.000 0.250 53 G HA3 0.186 4.150 3.960 0.006 0.000 0.250 53 G C 0.215 175.175 174.900 0.100 0.000 1.212 53 G CA -0.386 44.736 45.100 0.038 0.000 0.874 53 G HN 1.033 nan 8.290 nan 0.000 0.561 54 K N -0.229 120.241 120.400 0.116 0.000 2.097 54 K HA -0.077 4.247 4.320 0.006 0.000 0.206 54 K C 2.280 179.083 176.600 0.339 0.000 1.049 54 K CA 1.363 57.781 56.287 0.217 0.000 0.933 54 K CB -0.140 32.483 32.500 0.204 0.000 0.717 54 K HN 0.466 nan 8.250 nan 0.000 0.442 55 K N -0.425 120.105 120.400 0.217 0.000 2.155 55 K HA -0.049 4.274 4.320 0.006 0.000 0.203 55 K C 2.034 178.727 176.600 0.155 0.000 1.052 55 K CA 1.504 57.911 56.287 0.200 0.000 0.948 55 K CB 0.005 32.567 32.500 0.102 0.000 0.728 55 K HN 0.140 nan 8.250 nan 0.000 0.448 56 T N 1.038 115.657 114.554 0.109 0.000 2.708 56 T HA -0.188 4.166 4.350 0.006 0.000 0.266 56 T C 1.209 175.940 174.700 0.051 0.000 1.037 56 T CA 0.953 63.085 62.100 0.054 0.000 1.146 56 T CB -0.270 68.618 68.868 0.034 0.000 0.865 56 T HN 0.456 nan 8.240 nan 0.000 0.435 57 W N 1.322 122.570 121.300 -0.085 0.000 2.302 57 W HA -0.233 4.431 4.660 0.007 0.000 0.320 57 W C 1.459 177.816 176.519 -0.270 0.000 1.241 57 W CA 1.233 58.445 57.345 -0.221 0.000 1.264 57 W CB -0.732 28.507 29.460 -0.368 0.000 1.154 57 W HN 0.302 nan 8.180 nan 0.000 0.483 58 F N 1.461 121.417 119.950 0.009 0.000 2.604 58 F HA -0.155 4.376 4.527 0.006 0.000 0.298 58 F C 2.810 178.511 175.800 -0.165 0.000 1.131 58 F CA 1.485 59.422 58.000 -0.106 0.000 1.457 58 F CB -0.519 38.513 39.000 0.054 0.000 1.095 58 F HN -0.119 nan 8.300 nan 0.000 0.574 59 S N -0.018 115.666 115.700 -0.027 0.000 2.522 59 S HA 0.046 4.520 4.470 0.006 0.000 0.227 59 S C 0.600 175.088 174.600 -0.188 0.000 0.986 59 S CA -0.028 58.116 58.200 -0.094 0.000 0.929 59 S CB -0.832 62.319 63.200 -0.082 0.000 0.769 59 S HN 0.209 nan 8.310 nan 0.000 0.529 60 I N 2.942 123.340 120.570 -0.287 0.000 2.441 60 I HA 0.330 4.504 4.170 0.006 0.000 0.287 60 I C -2.444 173.489 176.117 -0.306 0.000 1.049 60 I CA -2.709 58.400 61.300 -0.319 0.000 1.381 60 I CB 0.839 38.585 38.000 -0.422 0.000 1.409 60 I HN -0.002 nan 8.210 nan 0.000 0.523 61 P HA 0.045 nan 4.420 nan 0.000 0.268 61 P C 0.264 177.443 177.300 -0.201 0.000 1.205 61 P CA -0.096 62.891 63.100 -0.188 0.000 0.771 61 P CB 0.503 32.103 31.700 -0.167 0.000 0.858 62 E N 2.418 122.524 120.200 -0.158 0.000 2.208 62 E HA -0.314 4.040 4.350 0.006 0.000 0.202 62 E C 1.590 178.121 176.600 -0.116 0.000 1.014 62 E CA 1.705 58.021 56.400 -0.140 0.000 0.819 62 E CB -0.243 29.416 29.700 -0.070 0.000 0.735 62 E HN 0.589 nan 8.360 nan 0.000 0.469 63 K N 0.502 120.844 120.400 -0.096 0.000 2.209 63 K HA -0.090 4.234 4.320 0.006 0.000 0.204 63 K C 1.144 177.713 176.600 -0.052 0.000 1.048 63 K CA 1.437 57.686 56.287 -0.063 0.000 0.940 63 K CB 0.080 32.549 32.500 -0.050 0.000 0.729 63 K HN 0.023 nan 8.250 nan 0.000 0.451 64 N N 0.628 119.279 118.700 -0.082 0.000 2.204 64 N HA 0.037 4.781 4.740 0.006 0.000 0.219 64 N C -0.721 174.736 175.510 -0.088 0.000 1.151 64 N CA -0.058 52.974 53.050 -0.031 0.000 0.867 64 N CB 0.849 39.347 38.487 0.018 0.000 1.043 64 N HN 0.159 nan 8.380 nan 0.000 0.516 65 R N 2.219 122.617 120.500 -0.170 0.000 2.388 65 R HA 0.314 4.657 4.340 0.006 0.000 0.314 65 R C -2.599 173.631 176.300 -0.116 0.000 0.959 65 R CA -1.376 54.526 56.100 -0.329 0.000 0.851 65 R CB 1.678 31.621 30.300 -0.595 0.000 1.168 65 R HN -0.076 nan 8.270 nan 0.000 0.472 66 P HA 0.056 nan 4.420 nan 0.000 0.274 66 P C -0.375 176.958 177.300 0.054 0.000 1.246 66 P CA -0.331 62.834 63.100 0.109 0.000 0.795 66 P CB 0.840 32.604 31.700 0.106 0.000 1.006 67 L N 1.661 122.941 121.223 0.095 0.000 2.615 67 L HA 0.030 4.374 4.340 0.006 0.000 0.271 67 L C 1.152 178.076 176.870 0.090 0.000 1.183 67 L CA -0.034 54.864 54.840 0.096 0.000 0.933 67 L CB -0.427 41.709 42.059 0.128 0.000 1.199 67 L HN 0.204 nan 8.230 nan 0.000 0.487 68 K N 2.627 123.062 120.400 0.058 0.000 2.355 68 K HA 0.237 4.561 4.320 0.006 0.000 0.270 68 K C 1.120 177.736 176.600 0.026 0.000 1.003 68 K CA 0.412 56.731 56.287 0.054 0.000 0.957 68 K CB 0.547 33.067 32.500 0.033 0.000 0.939 68 K HN 0.819 nan 8.250 nan 0.000 0.482 69 G N 1.713 110.536 108.800 0.039 0.000 2.184 69 G HA2 -0.326 3.637 3.960 0.006 0.000 0.264 69 G HA3 -0.326 3.637 3.960 0.006 0.000 0.264 69 G C -0.008 174.897 174.900 0.009 0.000 0.975 69 G CA 0.364 45.468 45.100 0.006 0.000 0.642 69 G HN 0.507 nan 8.290 nan 0.000 0.536 70 R N -0.935 119.598 120.500 0.054 0.000 2.807 70 R HA 0.695 5.039 4.340 0.006 0.000 0.276 70 R C 0.077 176.479 176.300 0.170 0.000 0.979 70 R CA -1.024 55.120 56.100 0.075 0.000 0.928 70 R CB 1.482 31.807 30.300 0.042 0.000 1.191 70 R HN 0.177 nan 8.270 nan 0.000 0.471 71 I N 1.758 122.430 120.570 0.169 0.000 2.441 71 I HA 0.106 4.280 4.170 0.006 0.000 0.287 71 I C 0.003 176.349 176.117 0.382 0.000 1.049 71 I CA 0.122 61.595 61.300 0.287 0.000 1.381 71 I CB 0.585 38.701 38.000 0.194 0.000 1.409 71 I HN 0.348 nan 8.210 nan 0.000 0.523 72 N N 7.613 126.657 118.700 0.572 0.000 2.424 72 N HA 0.441 5.185 4.740 0.006 0.000 0.271 72 N C -1.178 174.435 175.510 0.172 0.000 0.985 72 N CA -0.548 52.659 53.050 0.261 0.000 0.921 72 N CB 2.404 40.974 38.487 0.139 0.000 1.149 72 N HN 0.418 nan 8.380 nan 0.000 0.492 73 L N 3.186 124.492 121.223 0.138 0.000 2.341 73 L HA 0.543 4.887 4.340 0.006 0.000 0.278 73 L C -1.123 175.743 176.870 -0.007 0.000 1.005 73 L CA -0.711 54.183 54.840 0.091 0.000 0.818 73 L CB 1.493 43.621 42.059 0.114 0.000 1.259 73 L HN 0.135 nan 8.230 nan 0.000 0.418 74 V N 5.807 125.661 119.914 -0.100 0.000 2.513 74 V HA 0.409 4.532 4.120 0.006 0.000 0.299 74 V C -0.005 176.051 176.094 -0.062 0.000 1.035 74 V CA -0.585 61.639 62.300 -0.128 0.000 0.889 74 V CB 1.791 33.401 31.823 -0.355 0.000 0.988 74 V HN 0.606 nan 8.190 nan 0.000 0.440 75 L N 3.927 125.135 121.223 -0.023 0.000 2.275 75 L HA 0.733 5.077 4.340 0.006 0.000 0.288 75 L C 0.091 176.962 176.870 0.002 0.000 1.046 75 L CA 0.219 55.054 54.840 -0.008 0.000 0.805 75 L CB 1.527 43.584 42.059 -0.003 0.000 1.193 75 L HN 0.756 nan 8.230 nan 0.000 0.426 76 S N 2.284 117.985 115.700 0.002 0.000 2.556 76 S HA 0.398 4.872 4.470 0.006 0.000 0.280 76 S C 0.005 174.612 174.600 0.011 0.000 1.141 76 S CA -0.725 57.484 58.200 0.015 0.000 0.883 76 S CB 1.543 64.758 63.200 0.024 0.000 1.103 76 S HN 0.713 nan 8.310 nan 0.000 0.453 77 R N 1.614 122.123 120.500 0.014 0.000 2.290 77 R HA 0.249 4.592 4.340 0.006 0.000 0.197 77 R C 1.348 177.655 176.300 0.011 0.000 0.913 77 R CA 0.344 56.451 56.100 0.011 0.000 1.040 77 R CB 0.219 30.525 30.300 0.011 0.000 0.992 77 R HN 0.660 nan 8.270 nan 0.000 0.500 78 E N 0.723 120.932 120.200 0.015 0.000 2.102 78 E HA 0.040 4.394 4.350 0.006 0.000 0.190 78 E C 0.226 176.834 176.600 0.013 0.000 0.971 78 E CA 0.225 56.633 56.400 0.013 0.000 0.821 78 E CB 0.201 29.909 29.700 0.014 0.000 0.777 78 E HN 0.156 nan 8.360 nan 0.000 0.460 79 L N 1.893 123.127 121.223 0.018 0.000 2.483 79 L HA 0.000 4.344 4.340 0.006 0.000 0.276 79 L C 1.364 178.236 176.870 0.002 0.000 1.213 79 L CA 0.007 54.856 54.840 0.015 0.000 0.843 79 L CB 0.290 42.360 42.059 0.017 0.000 1.107 79 L HN -0.043 nan 8.230 nan 0.000 0.487 80 K N 1.404 121.804 120.400 -0.001 0.000 2.354 80 K HA 0.137 4.461 4.320 0.006 0.000 0.194 80 K C 0.057 176.649 176.600 -0.012 0.000 1.045 80 K CA 0.402 56.686 56.287 -0.004 0.000 1.026 80 K CB 0.563 33.062 32.500 -0.002 0.000 0.866 80 K HN 0.778 nan 8.250 nan 0.000 0.530 81 E N 0.061 120.247 120.200 -0.023 0.000 2.430 81 E HA 0.382 4.736 4.350 0.006 0.000 0.279 81 E C -3.046 173.506 176.600 -0.080 0.000 1.003 81 E CA -2.354 54.020 56.400 -0.044 0.000 0.801 81 E CB 1.305 30.981 29.700 -0.039 0.000 1.313 81 E HN -0.312 nan 8.360 nan 0.000 0.459 82 P HA 0.136 nan 4.420 nan 0.000 0.266 82 P C -2.374 174.792 177.300 -0.223 0.000 1.195 82 P CA -0.637 62.330 63.100 -0.222 0.000 0.768 82 P CB -0.388 31.153 31.700 -0.265 0.000 0.838 83 P HA -0.028 nan 4.420 nan 0.000 0.270 83 P C -0.233 176.988 177.300 -0.132 0.000 1.227 83 P CA -0.089 62.890 63.100 -0.202 0.000 0.788 83 P CB 0.190 31.633 31.700 -0.428 0.000 0.926 84 Q N 0.776 120.611 119.800 0.058 0.000 2.269 84 Q HA 0.139 4.483 4.340 0.006 0.000 0.300 84 Q C 1.093 177.185 176.000 0.153 0.000 1.070 84 Q CA 1.215 57.069 55.803 0.086 0.000 0.957 84 Q CB -0.783 28.035 28.738 0.132 0.000 1.131 84 Q HN 0.818 nan 8.270 nan 0.000 0.377 85 G N 2.143 110.985 108.800 0.071 0.000 2.253 85 G HA2 -0.323 3.641 3.960 0.006 0.000 0.251 85 G HA3 -0.323 3.641 3.960 0.006 0.000 0.251 85 G C 0.181 175.053 174.900 -0.048 0.000 0.998 85 G CA 0.096 45.260 45.100 0.106 0.000 0.621 85 G HN 1.033 nan 8.290 nan 0.000 0.524 86 A N -0.543 122.067 122.820 -0.350 0.000 2.257 86 A HA 0.744 5.068 4.320 0.006 0.000 0.289 86 A C 1.005 178.255 177.584 -0.556 0.000 1.095 86 A CA 0.550 52.127 52.037 -0.767 0.000 0.836 86 A CB 0.381 18.624 19.000 -1.262 0.000 1.111 86 A HN 0.370 nan 8.150 nan 0.000 0.497 87 H N -0.761 118.152 119.070 -0.261 0.000 2.545 87 H HA 0.312 4.871 4.556 0.006 0.000 0.283 87 H C -0.643 174.290 175.328 -0.658 0.000 0.997 87 H CA 0.632 56.452 56.048 -0.380 0.000 1.269 87 H CB 0.238 29.876 29.762 -0.208 0.000 1.451 87 H HN 0.539 nan 8.280 nan 0.000 0.508 88 F N 0.127 120.060 119.950 -0.028 0.000 2.603 88 F HA 0.448 4.979 4.527 0.006 0.000 0.317 88 F C -0.786 174.942 175.800 -0.119 0.000 1.066 88 F CA -1.198 56.772 58.000 -0.051 0.000 0.941 88 F CB 2.457 41.450 39.000 -0.012 0.000 1.291 88 F HN -0.211 nan 8.300 nan 0.000 0.472 89 L N 1.271 122.561 121.223 0.112 0.000 2.438 89 L HA 0.768 5.112 4.340 0.006 0.000 0.270 89 L C -1.112 175.784 176.870 0.043 0.000 0.972 89 L CA 0.062 54.911 54.840 0.015 0.000 0.831 89 L CB 1.815 43.854 42.059 -0.034 0.000 1.273 89 L HN 0.519 nan 8.230 nan 0.000 0.405 90 S N 3.537 119.248 115.700 0.019 0.000 2.634 90 S HA 0.592 5.066 4.470 0.006 0.000 0.296 90 S C 0.466 175.069 174.600 0.004 0.000 1.104 90 S CA -0.760 57.448 58.200 0.013 0.000 0.920 90 S CB 2.212 65.414 63.200 0.003 0.000 1.111 90 S HN 0.682 nan 8.310 nan 0.000 0.493 91 R N 0.641 121.144 120.500 0.005 0.000 2.362 91 R HA 0.266 4.609 4.340 0.006 0.000 0.227 91 R C 0.057 176.359 176.300 0.003 0.000 0.905 91 R CA 0.089 56.192 56.100 0.005 0.000 1.067 91 R CB 0.397 30.701 30.300 0.007 0.000 1.078 91 R HN 0.685 nan 8.270 nan 0.000 0.516 92 S N -1.668 114.032 115.700 -0.000 0.000 2.587 92 S HA 0.126 4.599 4.470 0.006 0.000 0.269 92 S C 0.089 174.682 174.600 -0.013 0.000 1.154 92 S CA -0.928 57.270 58.200 -0.003 0.000 0.824 92 S CB 1.042 64.244 63.200 0.003 0.000 1.118 92 S HN -0.018 nan 8.310 nan 0.000 0.462 93 L N 1.191 122.401 121.223 -0.022 0.000 2.056 93 L HA 0.107 4.450 4.340 0.006 0.000 0.207 93 L C 1.718 178.558 176.870 -0.048 0.000 1.078 93 L CA 2.206 57.018 54.840 -0.048 0.000 0.749 93 L CB -1.076 40.937 42.059 -0.077 0.000 0.901 93 L HN 0.838 nan 8.230 nan 0.000 0.433 94 D N -0.291 120.096 120.400 -0.021 0.000 2.144 94 D HA -0.167 4.477 4.640 0.006 0.000 0.199 94 D C 1.768 178.068 176.300 0.000 0.000 0.984 94 D CA 1.290 55.294 54.000 0.007 0.000 0.834 94 D CB -0.148 40.676 40.800 0.041 0.000 0.955 94 D HN 0.393 nan 8.370 nan 0.000 0.465 95 D N 0.451 120.848 120.400 -0.005 0.000 2.097 95 D HA -0.104 4.540 4.640 0.006 0.000 0.195 95 D C 2.025 178.311 176.300 -0.025 0.000 0.989 95 D CA 1.417 55.412 54.000 -0.009 0.000 0.827 95 D CB -0.383 40.414 40.800 -0.004 0.000 0.966 95 D HN 0.139 nan 8.370 nan 0.000 0.456 96 A N 0.494 123.295 122.820 -0.031 0.000 1.902 96 A HA -0.130 4.194 4.320 0.006 0.000 0.217 96 A C 2.377 179.924 177.584 -0.063 0.000 1.181 96 A CA 1.037 53.044 52.037 -0.050 0.000 0.623 96 A CB -0.778 18.198 19.000 -0.040 0.000 0.818 96 A HN 0.226 nan 8.150 nan 0.000 0.443 97 L N -0.812 120.383 121.223 -0.046 0.000 2.093 97 L HA -0.163 4.181 4.340 0.006 0.000 0.208 97 L C 2.522 179.372 176.870 -0.033 0.000 1.085 97 L CA 1.412 56.228 54.840 -0.039 0.000 0.755 97 L CB -0.462 41.585 42.059 -0.020 0.000 0.904 97 L HN 0.331 nan 8.230 nan 0.000 0.435 98 K N 0.205 120.592 120.400 -0.022 0.000 2.063 98 K HA -0.201 4.123 4.320 0.006 0.000 0.208 98 K C 2.109 178.681 176.600 -0.047 0.000 1.048 98 K CA 1.206 57.479 56.287 -0.022 0.000 0.928 98 K CB -0.296 32.197 32.500 -0.011 0.000 0.713 98 K HN 0.271 nan 8.250 nan 0.000 0.442 99 L N 1.821 123.001 121.223 -0.072 0.000 2.127 99 L HA -0.177 4.166 4.340 0.006 0.000 0.211 99 L C 2.394 179.173 176.870 -0.152 0.000 1.089 99 L CA 2.051 56.821 54.840 -0.116 0.000 0.757 99 L CB -0.931 41.032 42.059 -0.159 0.000 0.899 99 L HN 0.406 nan 8.230 nan 0.000 0.434 100 T N -3.467 111.007 114.554 -0.133 0.000 2.881 100 T HA -0.146 4.207 4.350 0.006 0.000 0.270 100 T C 1.444 176.093 174.700 -0.086 0.000 1.068 100 T CA 0.859 62.883 62.100 -0.126 0.000 1.131 100 T CB -0.258 68.553 68.868 -0.095 0.000 0.871 100 T HN 0.328 nan 8.240 nan 0.000 0.479 101 E N 0.946 121.109 120.200 -0.062 0.000 2.502 101 E HA 0.116 4.470 4.350 0.006 0.000 0.194 101 E C 0.622 177.198 176.600 -0.039 0.000 1.062 101 E CA 0.238 56.614 56.400 -0.040 0.000 0.867 101 E CB -0.057 29.628 29.700 -0.025 0.000 0.888 101 E HN 0.598 nan 8.360 nan 0.000 0.510 102 Q N 0.274 120.042 119.800 -0.053 0.000 2.317 102 Q HA 0.134 4.477 4.340 0.006 0.000 0.229 102 Q C -1.523 174.458 176.000 -0.031 0.000 0.984 102 Q CA -2.062 53.718 55.803 -0.038 0.000 0.911 102 Q CB -0.035 28.678 28.738 -0.040 0.000 1.217 102 Q HN -0.131 nan 8.270 nan 0.000 0.501 103 P HA -0.202 nan 4.420 nan 0.000 0.216 103 P C 0.465 177.764 177.300 -0.002 0.000 1.150 103 P CA 1.597 64.694 63.100 -0.007 0.000 0.843 103 P CB 0.218 31.919 31.700 0.002 0.000 0.787 104 E N -0.697 119.506 120.200 0.006 0.000 2.209 104 E HA -0.138 4.216 4.350 0.006 0.000 0.196 104 E C 1.626 178.229 176.600 0.004 0.000 0.993 104 E CA 0.985 57.404 56.400 0.031 0.000 0.819 104 E CB -0.617 29.135 29.700 0.087 0.000 0.745 104 E HN 0.304 nan 8.360 nan 0.000 0.477 105 L N -0.709 120.482 121.223 -0.054 0.000 2.902 105 L HA 0.321 4.665 4.340 0.006 0.000 0.254 105 L C 2.226 179.060 176.870 -0.061 0.000 1.115 105 L CA 0.311 55.100 54.840 -0.084 0.000 0.947 105 L CB 0.130 42.067 42.059 -0.203 0.000 1.369 105 L HN 0.101 nan 8.230 nan 0.000 0.538 106 A N 1.949 124.739 122.820 -0.048 0.000 1.997 106 A HA -0.251 4.072 4.320 0.006 0.000 0.221 106 A C 1.540 179.110 177.584 -0.023 0.000 1.172 106 A CA 2.564 54.580 52.037 -0.035 0.000 0.645 106 A CB -0.650 18.335 19.000 -0.026 0.000 0.813 106 A HN 0.686 nan 8.150 nan 0.000 0.454 107 N N -1.781 116.909 118.700 -0.017 0.000 2.203 107 N HA 0.159 4.903 4.740 0.006 0.000 0.207 107 N C 0.785 176.290 175.510 -0.009 0.000 1.130 107 N CA 0.394 53.438 53.050 -0.011 0.000 0.861 107 N CB 0.328 38.811 38.487 -0.007 0.000 1.005 107 N HN 0.492 nan 8.380 nan 0.000 0.507 108 K N -0.255 120.138 120.400 -0.013 0.000 2.370 108 K HA 0.250 4.574 4.320 0.006 0.000 0.194 108 K C -0.354 176.241 176.600 -0.008 0.000 1.070 108 K CA 0.162 56.444 56.287 -0.008 0.000 0.998 108 K CB 1.040 33.538 32.500 -0.004 0.000 0.911 108 K HN -0.035 nan 8.250 nan 0.000 0.533 109 V N 2.259 122.163 119.914 -0.017 0.000 2.394 109 V HA 0.029 4.153 4.120 0.006 0.000 0.282 109 V C 0.310 176.399 176.094 -0.008 0.000 1.031 109 V CA -0.269 62.023 62.300 -0.013 0.000 0.881 109 V CB 1.400 33.203 31.823 -0.034 0.000 0.982 109 V HN 0.123 nan 8.190 nan 0.000 0.451 110 D N 3.984 124.388 120.400 0.006 0.000 2.230 110 D HA 0.175 4.818 4.640 0.006 0.000 0.274 110 D C 0.799 177.094 176.300 -0.009 0.000 1.222 110 D CA 0.613 54.617 54.000 0.006 0.000 0.943 110 D CB 0.204 41.015 40.800 0.019 0.000 0.920 110 D HN 0.400 nan 8.370 nan 0.000 0.300 111 M N 0.410 120.016 119.600 0.011 0.000 2.247 111 M HA 0.308 4.792 4.480 0.006 0.000 0.326 111 M C -0.632 175.626 176.300 -0.071 0.000 1.134 111 M CA -0.647 54.605 55.300 -0.079 0.000 1.136 111 M CB 2.095 34.642 32.600 -0.088 0.000 1.454 111 M HN -0.090 nan 8.290 nan 0.000 0.467 112 V N 1.457 121.251 119.914 -0.200 0.000 2.417 112 V HA 0.314 4.438 4.120 0.006 0.000 0.291 112 V C -1.442 174.501 176.094 -0.251 0.000 1.024 112 V CA -0.472 61.761 62.300 -0.110 0.000 0.861 112 V CB 1.239 33.012 31.823 -0.084 0.000 0.985 112 V HN 0.777 nan 8.190 nan 0.000 0.436 113 W N 5.079 126.373 121.300 -0.010 0.000 2.411 113 W HA 0.645 5.309 4.660 0.008 0.000 0.317 113 W C -0.232 176.327 176.519 0.067 0.000 1.030 113 W CA -0.441 56.910 57.345 0.011 0.000 1.239 113 W CB 1.392 30.819 29.460 -0.055 0.000 1.304 113 W HN 0.374 nan 8.180 nan 0.000 0.437 114 I N 4.735 125.486 120.570 0.301 0.000 2.352 114 I HA 0.052 4.226 4.170 0.006 0.000 0.290 114 I C 1.080 177.413 176.117 0.360 0.000 1.036 114 I CA -0.291 61.156 61.300 0.244 0.000 1.336 114 I CB 0.780 38.896 38.000 0.195 0.000 1.407 114 I HN 0.402 nan 8.210 nan 0.000 0.497 115 V N 3.001 123.058 119.914 0.239 0.000 3.214 115 V HA 0.695 4.818 4.120 0.006 0.000 0.330 115 V C 0.529 176.635 176.094 0.020 0.000 1.403 115 V CA 0.275 62.756 62.300 0.302 0.000 1.143 115 V CB -0.586 31.483 31.823 0.409 0.000 1.098 115 V HN 1.053 nan 8.190 nan 0.000 0.463 116 G N -0.779 107.745 108.800 -0.461 0.000 2.462 116 G HA2 0.362 4.326 3.960 0.006 0.000 0.685 116 G HA3 0.362 4.326 3.960 0.006 0.000 0.685 116 G C 0.013 174.700 174.900 -0.356 0.000 1.295 116 G CA -0.192 44.406 45.100 -0.836 0.000 0.941 116 G HN 1.154 nan 8.290 nan 0.000 0.554 117 G N -1.185 107.483 108.800 -0.221 0.000 2.630 117 G HA2 0.590 4.553 3.960 0.006 0.000 0.223 117 G HA3 0.590 4.553 3.960 0.006 0.000 0.223 117 G C 1.545 176.401 174.900 -0.073 0.000 1.434 117 G CA 1.304 46.324 45.100 -0.133 0.000 1.057 117 G HN 1.653 nan 8.290 nan 0.000 0.570 118 S N -0.291 115.495 115.700 0.144 0.000 2.427 118 S HA -0.274 4.200 4.470 0.006 0.000 0.231 118 S C 2.852 177.515 174.600 0.105 0.000 1.045 118 S CA 3.145 61.471 58.200 0.210 0.000 1.154 118 S CB -0.929 62.361 63.200 0.150 0.000 1.093 118 S HN 0.937 nan 8.310 nan 0.000 0.422 119 S N 0.709 116.440 115.700 0.052 0.000 2.407 119 S HA -0.119 4.354 4.470 0.006 0.000 0.235 119 S C 1.824 176.432 174.600 0.012 0.000 1.036 119 S CA 1.661 59.879 58.200 0.030 0.000 1.013 119 S CB -0.961 62.254 63.200 0.024 0.000 0.820 119 S HN 0.355 nan 8.310 nan 0.000 0.476 120 V N 0.597 120.493 119.914 -0.030 0.000 2.323 120 V HA -0.115 4.009 4.120 0.006 0.000 0.244 120 V C 2.258 178.355 176.094 0.005 0.000 1.041 120 V CA 1.749 64.016 62.300 -0.055 0.000 1.025 120 V CB -1.175 30.566 31.823 -0.137 0.000 0.656 120 V HN 0.528 nan 8.190 nan 0.000 0.451 121 Y N 0.627 120.948 120.300 0.034 0.000 2.114 121 Y HA -0.331 4.222 4.550 0.006 0.000 0.282 121 Y C 2.712 178.557 175.900 -0.090 0.000 1.165 121 Y CA 2.093 60.192 58.100 -0.001 0.000 1.148 121 Y CB -0.211 38.231 38.460 -0.029 0.000 0.972 121 Y HN 0.150 nan 8.280 nan 0.000 0.504 122 K N 0.669 121.104 120.400 0.059 0.000 2.063 122 K HA -0.273 4.050 4.320 0.006 0.000 0.208 122 K C 2.066 178.686 176.600 0.034 0.000 1.048 122 K CA 1.905 58.189 56.287 -0.006 0.000 0.928 122 K CB -0.175 32.319 32.500 -0.009 0.000 0.713 122 K HN 0.350 nan 8.250 nan 0.000 0.442 123 E N -0.302 119.921 120.200 0.038 0.000 2.072 123 E HA -0.167 4.187 4.350 0.006 0.000 0.191 123 E C 1.776 178.405 176.600 0.048 0.000 0.985 123 E CA 0.906 57.330 56.400 0.040 0.000 0.801 123 E CB -0.099 29.609 29.700 0.014 0.000 0.750 123 E HN 0.426 nan 8.360 nan 0.000 0.452 124 A N 0.984 123.826 122.820 0.036 0.000 1.883 124 A HA -0.192 4.132 4.320 0.006 0.000 0.217 124 A C 2.199 179.872 177.584 0.149 0.000 1.186 124 A CA 1.655 53.711 52.037 0.031 0.000 0.624 124 A CB -0.491 18.554 19.000 0.074 0.000 0.822 124 A HN 0.309 nan 8.150 nan 0.000 0.444 125 M N -0.628 119.066 119.600 0.158 0.000 2.296 125 M HA -0.068 4.416 4.480 0.006 0.000 0.265 125 M C 0.887 177.347 176.300 0.266 0.000 1.064 125 M CA 0.911 56.355 55.300 0.241 0.000 1.109 125 M CB -0.252 32.411 32.600 0.105 0.000 1.396 125 M HN 0.330 nan 8.290 nan 0.000 0.430 126 N N -0.662 118.145 118.700 0.179 0.000 2.280 126 N HA -0.009 4.735 4.740 0.006 0.000 0.192 126 N C -0.049 175.554 175.510 0.155 0.000 1.109 126 N CA 0.256 53.390 53.050 0.141 0.000 0.855 126 N CB -0.032 38.511 38.487 0.093 0.000 0.974 126 N HN 0.364 nan 8.380 nan 0.000 0.482 127 H N 1.966 121.074 119.070 0.064 0.000 2.652 127 H HA 0.224 4.783 4.556 0.006 0.000 0.298 127 H C -2.365 172.985 175.328 0.038 0.000 1.076 127 H CA -1.598 54.478 56.048 0.045 0.000 1.360 127 H CB 1.044 30.838 29.762 0.053 0.000 1.421 127 H HN -0.109 nan 8.280 nan 0.000 0.464 128 P HA 0.094 nan 4.420 nan 0.000 0.266 128 P C 0.230 177.421 177.300 -0.182 0.000 1.186 128 P CA 0.943 63.960 63.100 -0.138 0.000 0.767 128 P CB 0.554 32.169 31.700 -0.141 0.000 0.820 129 G N 0.429 109.190 108.800 -0.065 0.000 2.331 129 G HA2 -0.007 3.957 3.960 0.006 0.000 0.402 129 G HA3 -0.007 3.957 3.960 0.006 0.000 0.402 129 G C -1.606 173.352 174.900 0.097 0.000 1.275 129 G CA -0.808 44.288 45.100 -0.007 0.000 1.003 129 G HN 0.700 nan 8.290 nan 0.000 0.500 130 H N -0.200 118.875 119.070 0.008 0.000 2.668 130 H HA 0.774 5.334 4.556 0.006 0.000 0.303 130 H C -0.517 174.847 175.328 0.060 0.000 1.074 130 H CA -0.251 55.810 56.048 0.023 0.000 1.406 130 H CB 1.037 30.809 29.762 0.018 0.000 1.442 130 H HN 0.900 nan 8.280 nan 0.000 0.482 131 L N 4.606 125.929 121.223 0.167 0.000 2.472 131 L HA 0.455 4.799 4.340 0.006 0.000 0.260 131 L C -1.468 175.495 176.870 0.155 0.000 0.963 131 L CA -0.542 54.363 54.840 0.109 0.000 0.829 131 L CB 1.763 43.962 42.059 0.233 0.000 1.348 131 L HN 0.605 nan 8.230 nan 0.000 0.408 132 K N 4.736 125.181 120.400 0.075 0.000 2.259 132 K HA 0.736 5.059 4.320 0.006 0.000 0.249 132 K C -1.545 175.143 176.600 0.146 0.000 0.942 132 K CA -0.716 55.623 56.287 0.086 0.000 0.816 132 K CB 2.099 34.574 32.500 -0.043 0.000 1.155 132 K HN 0.525 nan 8.250 nan 0.000 0.428 133 L N 2.923 124.204 121.223 0.097 0.000 2.325 133 L HA 0.472 4.816 4.340 0.006 0.000 0.281 133 L C -0.953 175.969 176.870 0.086 0.000 1.004 133 L CA -0.764 54.164 54.840 0.147 0.000 0.823 133 L CB 0.637 42.691 42.059 -0.009 0.000 1.236 133 L HN 0.442 nan 8.230 nan 0.000 0.415 134 F N 3.144 123.219 119.950 0.207 0.000 2.313 134 F HA 0.408 4.938 4.527 0.005 0.000 0.369 134 F C 0.082 176.018 175.800 0.225 0.000 1.109 134 F CA -0.613 57.540 58.000 0.256 0.000 1.132 134 F CB 1.446 40.665 39.000 0.366 0.000 1.291 134 F HN 0.057 nan 8.300 nan 0.000 0.496 135 V N 2.720 122.806 119.914 0.285 0.000 2.384 135 V HA 0.363 4.486 4.120 0.006 0.000 0.287 135 V C -0.004 176.197 176.094 0.177 0.000 1.020 135 V CA -0.685 61.689 62.300 0.123 0.000 0.850 135 V CB 1.767 33.626 31.823 0.060 0.000 0.987 135 V HN 0.631 nan 8.190 nan 0.000 0.436 136 T N 5.910 120.539 114.554 0.125 0.000 2.733 136 T HA 0.354 4.707 4.350 0.006 0.000 0.294 136 T C 0.179 174.827 174.700 -0.088 0.000 0.956 136 T CA -0.597 61.538 62.100 0.059 0.000 0.987 136 T CB 0.273 69.167 68.868 0.044 0.000 0.920 136 T HN 0.386 nan 8.240 nan 0.000 0.470 137 R N 3.571 124.026 120.500 -0.075 0.000 2.220 137 R HA 0.260 4.604 4.340 0.006 0.000 0.340 137 R C -0.143 176.077 176.300 -0.133 0.000 1.076 137 R CA -0.548 55.499 56.100 -0.089 0.000 0.920 137 R CB 0.187 30.468 30.300 -0.032 0.000 1.062 137 R HN 0.531 nan 8.270 nan 0.000 0.469 138 I N 5.222 125.649 120.570 -0.238 0.000 2.363 138 I HA 0.092 4.265 4.170 0.006 0.000 0.292 138 I C 1.097 177.165 176.117 -0.082 0.000 1.075 138 I CA -0.214 60.916 61.300 -0.283 0.000 1.333 138 I CB 0.569 38.139 38.000 -0.716 0.000 1.415 138 I HN 0.421 nan 8.210 nan 0.000 0.502 139 M N 6.765 126.347 119.600 -0.029 0.000 3.310 139 M HA 0.214 4.698 4.480 0.006 0.000 0.233 139 M C -0.031 176.265 176.300 -0.006 0.000 1.267 139 M CA 0.264 55.555 55.300 -0.015 0.000 1.301 139 M CB -0.311 32.270 32.600 -0.031 0.000 1.186 139 M HN 0.522 nan 8.290 nan 0.000 0.515 140 Q N -0.881 118.927 119.800 0.013 0.000 2.511 140 Q HA 0.369 4.713 4.340 0.006 0.000 0.289 140 Q C -1.363 174.591 176.000 -0.078 0.000 1.021 140 Q CA -1.178 54.572 55.803 -0.089 0.000 0.785 140 Q CB 2.147 30.736 28.738 -0.249 0.000 1.472 140 Q HN 0.109 nan 8.270 nan 0.000 0.411 141 D N 0.604 120.902 120.400 -0.170 0.000 2.304 141 D HA 0.458 5.102 4.640 0.006 0.000 0.250 141 D C -1.177 174.951 176.300 -0.286 0.000 1.107 141 D CA 0.519 54.468 54.000 -0.085 0.000 0.885 141 D CB 0.527 41.299 40.800 -0.048 0.000 1.192 141 D HN 0.184 nan 8.370 nan 0.000 0.436 142 F N 0.346 120.382 119.950 0.143 0.000 2.581 142 F HA 0.134 4.664 4.527 0.005 0.000 0.311 142 F C 0.578 176.437 175.800 0.099 0.000 1.113 142 F CA -1.003 57.078 58.000 0.137 0.000 0.935 142 F CB 1.562 40.698 39.000 0.227 0.000 1.232 142 F HN 0.151 nan 8.300 nan 0.000 0.445 143 E N 2.222 122.572 120.200 0.250 0.000 2.558 143 E HA 0.239 4.592 4.350 0.006 0.000 0.255 143 E C -0.915 175.737 176.600 0.086 0.000 0.968 143 E CA 0.545 57.038 56.400 0.157 0.000 0.939 143 E CB 0.531 30.300 29.700 0.115 0.000 0.921 143 E HN 0.609 nan 8.360 nan 0.000 0.477 144 S N 2.769 118.496 115.700 0.044 0.000 2.595 144 S HA 0.199 4.673 4.470 0.006 0.000 0.281 144 S C -0.753 173.764 174.600 -0.139 0.000 1.117 144 S CA -0.720 57.364 58.200 -0.193 0.000 0.873 144 S CB 1.438 64.325 63.200 -0.521 0.000 1.108 144 S HN 0.716 nan 8.310 nan 0.000 0.477 145 D N -0.655 119.621 120.400 -0.207 0.000 2.540 145 D HA 0.177 4.821 4.640 0.006 0.000 0.229 145 D C 0.541 176.817 176.300 -0.040 0.000 1.250 145 D CA -0.054 53.936 54.000 -0.017 0.000 0.817 145 D CB -0.093 40.717 40.800 0.017 0.000 1.060 145 D HN 0.413 nan 8.370 nan 0.000 0.508 146 T N -1.184 113.159 114.554 -0.350 0.000 2.765 146 T HA 0.748 5.101 4.350 0.006 0.000 0.251 146 T C -0.493 174.075 174.700 -0.220 0.000 1.027 146 T CA -0.543 61.480 62.100 -0.127 0.000 1.030 146 T CB 0.811 69.637 68.868 -0.070 0.000 1.935 146 T HN 0.004 nan 8.240 nan 0.000 0.563 147 F N -1.038 118.987 119.950 0.126 0.000 2.780 147 F HA 0.330 4.861 4.527 0.007 0.000 0.320 147 F C -1.388 174.539 175.800 0.210 0.000 1.118 147 F CA -1.304 56.790 58.000 0.157 0.000 0.964 147 F CB 0.647 39.714 39.000 0.111 0.000 1.249 147 F HN 0.546 nan 8.300 nan 0.000 0.455 148 F N 5.104 125.185 119.950 0.219 0.000 2.484 148 F HA 0.555 5.086 4.527 0.008 0.000 0.360 148 F C -1.950 173.911 175.800 0.103 0.000 1.101 148 F CA -2.052 56.011 58.000 0.106 0.000 1.251 148 F CB 0.570 39.562 39.000 -0.013 0.000 1.132 148 F HN 0.104 nan 8.300 nan 0.000 0.570 149 P HA 0.012 nan 4.420 nan 0.000 0.272 149 P C -1.055 176.084 177.300 -0.268 0.000 1.240 149 P CA -0.387 62.520 63.100 -0.321 0.000 0.791 149 P CB 0.348 31.835 31.700 -0.355 0.000 0.978 150 E N 0.907 121.039 120.200 -0.113 0.000 2.465 150 E HA 0.041 4.395 4.350 0.006 0.000 0.260 150 E C -0.508 176.044 176.600 -0.079 0.000 0.980 150 E CA -0.088 56.281 56.400 -0.051 0.000 0.927 150 E CB -0.029 29.660 29.700 -0.018 0.000 0.934 150 E HN 0.282 nan 8.360 nan 0.000 0.459 151 I N 4.430 124.965 120.570 -0.058 0.000 2.301 151 I HA 0.021 4.195 4.170 0.006 0.000 0.292 151 I C 0.099 176.228 176.117 0.020 0.000 1.046 151 I CA -0.424 60.810 61.300 -0.109 0.000 1.282 151 I CB 0.821 38.653 38.000 -0.280 0.000 1.409 151 I HN 0.502 nan 8.210 nan 0.000 0.484 152 D N 7.459 127.944 120.400 0.142 0.000 2.359 152 D HA 0.094 4.737 4.640 0.006 0.000 0.250 152 D C 0.813 177.236 176.300 0.205 0.000 1.264 152 D CA 0.097 54.191 54.000 0.157 0.000 0.911 152 D CB 0.814 41.703 40.800 0.149 0.000 1.056 152 D HN 0.450 nan 8.370 nan 0.000 0.499 153 L N 3.008 124.318 121.223 0.144 0.000 2.552 153 L HA 0.002 4.345 4.340 0.006 0.000 0.227 153 L C 1.973 178.917 176.870 0.125 0.000 1.146 153 L CA 0.263 55.205 54.840 0.171 0.000 0.858 153 L CB -0.055 42.092 42.059 0.148 0.000 0.969 153 L HN 0.353 nan 8.230 nan 0.000 0.451 154 E N 1.338 121.589 120.200 0.085 0.000 2.204 154 E HA -0.200 4.154 4.350 0.006 0.000 0.194 154 E C 1.869 178.484 176.600 0.025 0.000 0.989 154 E CA 1.187 57.616 56.400 0.049 0.000 0.824 154 E CB 0.132 29.851 29.700 0.032 0.000 0.756 154 E HN 0.667 nan 8.360 nan 0.000 0.477 155 K N -0.922 119.482 120.400 0.006 0.000 2.387 155 K HA 0.046 4.370 4.320 0.006 0.000 0.197 155 K C 0.360 176.861 176.600 -0.164 0.000 1.127 155 K CA -0.016 56.203 56.287 -0.113 0.000 0.950 155 K CB -0.015 32.364 32.500 -0.202 0.000 1.017 155 K HN -0.084 nan 8.250 nan 0.000 0.519 156 Y N 3.330 123.683 120.300 0.089 0.000 2.504 156 Y HA 0.200 4.754 4.550 0.006 0.000 0.351 156 Y C -0.219 175.814 175.900 0.222 0.000 0.988 156 Y CA -0.854 57.338 58.100 0.152 0.000 1.239 156 Y CB 0.851 39.380 38.460 0.116 0.000 1.128 156 Y HN -0.180 nan 8.280 nan 0.000 0.525 157 K N 4.061 124.631 120.400 0.283 0.000 2.258 157 K HA 0.180 4.504 4.320 0.006 0.000 0.284 157 K C -0.626 176.051 176.600 0.128 0.000 1.051 157 K CA -0.856 55.539 56.287 0.181 0.000 0.923 157 K CB 1.521 34.074 32.500 0.089 0.000 1.046 157 K HN 0.516 nan 8.250 nan 0.000 0.474 158 L N 4.828 126.050 121.223 -0.002 0.000 2.433 158 L HA 0.128 4.471 4.340 0.006 0.000 0.275 158 L C -0.427 176.321 176.870 -0.203 0.000 1.128 158 L CA 0.182 54.793 54.840 -0.382 0.000 0.875 158 L CB -0.105 41.746 42.059 -0.346 0.000 1.171 158 L HN 0.454 nan 8.230 nan 0.000 0.463 159 L N 7.792 128.886 121.223 -0.215 0.000 2.417 159 L HA 0.308 4.652 4.340 0.006 0.000 0.268 159 L C -1.021 175.816 176.870 -0.056 0.000 1.158 159 L CA -1.387 53.408 54.840 -0.075 0.000 0.819 159 L CB 0.322 42.369 42.059 -0.019 0.000 1.112 159 L HN 0.565 nan 8.230 nan 0.000 0.458 160 P HA 0.007 nan 4.420 nan 0.000 0.245 160 P C -0.441 176.871 177.300 0.020 0.000 1.206 160 P CA 0.601 63.700 63.100 -0.002 0.000 0.781 160 P CB 0.358 32.061 31.700 0.006 0.000 0.994 161 E N -2.538 117.694 120.200 0.053 0.000 2.421 161 E HA 0.397 4.751 4.350 0.006 0.000 0.278 161 E C -1.839 174.869 176.600 0.181 0.000 1.141 161 E CA -0.991 55.465 56.400 0.093 0.000 0.880 161 E CB 0.566 30.304 29.700 0.063 0.000 1.381 161 E HN -0.152 nan 8.360 nan 0.000 0.436 162 Y N 0.157 120.481 120.300 0.040 0.000 2.436 162 Y HA 0.391 4.944 4.550 0.005 0.000 0.327 162 Y C -2.843 173.111 175.900 0.090 0.000 1.138 162 Y CA -1.753 56.386 58.100 0.066 0.000 1.042 162 Y CB 2.212 40.718 38.460 0.077 0.000 1.302 162 Y HN 0.441 nan 8.280 nan 0.000 0.439 163 P HA 0.249 nan 4.420 nan 0.000 0.265 163 P C 0.506 177.821 177.300 0.025 0.000 1.193 163 P CA 1.896 64.907 63.100 -0.149 0.000 0.765 163 P CB 0.659 32.210 31.700 -0.247 0.000 0.823 164 G N 1.157 109.995 108.800 0.064 0.000 2.179 164 G HA2 -0.189 3.775 3.960 0.006 0.000 0.260 164 G HA3 -0.189 3.775 3.960 0.006 0.000 0.260 164 G C -0.102 174.899 174.900 0.169 0.000 0.977 164 G CA -0.063 45.098 45.100 0.101 0.000 0.641 164 G HN 0.552 nan 8.290 nan 0.000 0.533 165 V N 2.109 122.153 119.914 0.217 0.000 2.407 165 V HA 0.540 4.663 4.120 0.006 0.000 0.291 165 V C 0.835 177.022 176.094 0.156 0.000 1.018 165 V CA -0.903 61.523 62.300 0.210 0.000 0.842 165 V CB 1.634 33.663 31.823 0.343 0.000 0.996 165 V HN 0.336 nan 8.190 nan 0.000 0.426 166 L N 3.292 124.595 121.223 0.135 0.000 2.456 166 L HA 0.198 4.542 4.340 0.006 0.000 0.272 166 L C 1.306 178.303 176.870 0.213 0.000 1.189 166 L CA 0.280 55.229 54.840 0.182 0.000 0.846 166 L CB 0.894 43.092 42.059 0.231 0.000 1.111 166 L HN 0.701 nan 8.230 nan 0.000 0.475 167 S N -0.686 115.085 115.700 0.118 0.000 2.503 167 S HA -0.002 4.472 4.470 0.006 0.000 0.215 167 S C 0.241 174.858 174.600 0.028 0.000 1.003 167 S CA -0.287 57.961 58.200 0.079 0.000 0.910 167 S CB -0.107 63.125 63.200 0.052 0.000 0.790 167 S HN 0.825 nan 8.310 nan 0.000 0.514 168 D N 0.965 121.370 120.400 0.009 0.000 2.466 168 D HA 0.280 4.924 4.640 0.006 0.000 0.262 168 D C 0.007 176.232 176.300 -0.124 0.000 1.177 168 D CA -0.647 53.325 54.000 -0.047 0.000 1.035 168 D CB 0.303 41.079 40.800 -0.040 0.000 1.105 168 D HN -0.128 nan 8.370 nan 0.000 0.551 169 V N 0.985 120.808 119.914 -0.152 0.000 2.637 169 V HA 0.092 4.216 4.120 0.006 0.000 0.296 169 V C 0.489 176.385 176.094 -0.330 0.000 1.046 169 V CA -0.213 61.940 62.300 -0.244 0.000 1.066 169 V CB 0.665 32.380 31.823 -0.181 0.000 0.968 169 V HN 0.409 nan 8.190 nan 0.000 0.483 170 Q N 3.308 122.752 119.800 -0.595 0.000 2.241 170 Q HA 0.669 5.013 4.340 0.006 0.000 0.262 170 Q C -0.531 175.041 176.000 -0.714 0.000 1.014 170 Q CA -0.587 54.767 55.803 -0.747 0.000 0.885 170 Q CB 2.627 30.506 28.738 -1.431 0.000 1.311 170 Q HN 0.853 nan 8.270 nan 0.000 0.461 171 E N 0.583 120.521 120.200 -0.437 0.000 2.311 171 E HA 0.348 4.702 4.350 0.006 0.000 0.281 171 E C -1.535 175.047 176.600 -0.030 0.000 0.905 171 E CA -0.080 56.201 56.400 -0.199 0.000 0.778 171 E CB 1.494 31.121 29.700 -0.122 0.000 1.240 171 E HN 0.495 nan 8.360 nan 0.000 0.410 172 E N 3.377 123.643 120.200 0.110 0.000 2.314 172 E HA 0.239 4.593 4.350 0.006 0.000 0.272 172 E C -0.942 175.725 176.600 0.113 0.000 0.884 172 E CA -0.958 55.522 56.400 0.133 0.000 0.753 172 E CB 1.755 31.580 29.700 0.208 0.000 1.213 172 E HN 0.502 nan 8.360 nan 0.000 0.432 173 K N 0.725 121.175 120.400 0.084 0.000 3.071 173 K HA -0.299 4.025 4.320 0.006 0.000 0.262 173 K C 0.560 177.210 176.600 0.084 0.000 0.977 173 K CA 0.928 57.262 56.287 0.079 0.000 0.721 173 K CB -2.299 30.253 32.500 0.086 0.000 1.293 173 K HN 1.113 nan 8.250 nan 0.000 0.475 174 G N -0.107 108.732 108.800 0.064 0.000 2.155 174 G HA2 -0.310 3.653 3.960 0.006 0.000 0.257 174 G HA3 -0.310 3.653 3.960 0.006 0.000 0.257 174 G C 0.146 175.087 174.900 0.068 0.000 0.983 174 G CA 0.500 45.632 45.100 0.053 0.000 0.676 174 G HN 0.522 nan 8.290 nan 0.000 0.528 175 I N 0.841 121.469 120.570 0.097 0.000 2.355 175 I HA 0.321 4.495 4.170 0.006 0.000 0.288 175 I C 0.437 176.613 176.117 0.098 0.000 0.999 175 I CA -0.730 60.644 61.300 0.124 0.000 1.163 175 I CB 1.421 39.529 38.000 0.180 0.000 1.316 175 I HN -0.067 nan 8.210 nan 0.000 0.454 176 K N 6.481 126.899 120.400 0.030 0.000 2.218 176 K HA 0.483 4.807 4.320 0.006 0.000 0.276 176 K C -1.156 175.434 176.600 -0.016 0.000 1.022 176 K CA -0.269 55.980 56.287 -0.064 0.000 0.946 176 K CB 1.049 33.498 32.500 -0.085 0.000 1.000 176 K HN 0.499 nan 8.250 nan 0.000 0.468 177 Y N -1.064 119.097 120.300 -0.231 0.000 2.670 177 Y HA 0.514 5.067 4.550 0.007 0.000 0.334 177 Y C -1.360 174.297 175.900 -0.405 0.000 1.185 177 Y CA -1.507 56.402 58.100 -0.318 0.000 1.053 177 Y CB 1.197 39.417 38.460 -0.401 0.000 1.298 177 Y HN 0.508 nan 8.280 nan 0.000 0.459 178 K N 0.759 121.011 120.400 -0.246 0.000 2.512 178 K HA 0.674 4.998 4.320 0.006 0.000 0.263 178 K C -2.157 174.253 176.600 -0.318 0.000 0.966 178 K CA -0.768 55.296 56.287 -0.372 0.000 0.851 178 K CB 2.422 34.806 32.500 -0.193 0.000 1.395 178 K HN 0.620 nan 8.250 nan 0.000 0.440 179 F N 0.979 120.896 119.950 -0.055 0.000 2.421 179 F HA 0.403 4.932 4.527 0.003 0.000 0.337 179 F C 0.139 175.921 175.800 -0.029 0.000 1.105 179 F CA -0.546 57.409 58.000 -0.075 0.000 1.049 179 F CB 1.876 40.757 39.000 -0.198 0.000 1.139 179 F HN 0.447 nan 8.300 nan 0.000 0.479 180 E N 1.413 121.727 120.200 0.191 0.000 2.343 180 E HA 0.692 5.046 4.350 0.006 0.000 0.270 180 E C -1.542 175.018 176.600 -0.066 0.000 0.895 180 E CA -1.039 55.369 56.400 0.013 0.000 0.767 180 E CB 3.254 32.955 29.700 0.001 0.000 1.248 180 E HN 0.258 nan 8.360 nan 0.000 0.440 181 V N 2.282 122.010 119.914 -0.309 0.000 2.638 181 V HA 0.386 4.510 4.120 0.006 0.000 0.306 181 V C -1.425 174.371 176.094 -0.497 0.000 1.052 181 V CA -0.845 61.147 62.300 -0.513 0.000 0.885 181 V CB 0.907 32.261 31.823 -0.783 0.000 0.999 181 V HN 0.575 nan 8.190 nan 0.000 0.424 182 Y N 1.924 122.079 120.300 -0.243 0.000 2.509 182 Y HA 0.702 5.256 4.550 0.006 0.000 0.341 182 Y C 0.187 176.096 175.900 0.015 0.000 1.038 182 Y CA -0.776 57.298 58.100 -0.043 0.000 1.089 182 Y CB 1.997 40.469 38.460 0.021 0.000 1.241 182 Y HN 0.669 nan 8.280 nan 0.000 0.468 183 E N 2.977 123.338 120.200 0.268 0.000 2.275 183 E HA 0.370 4.723 4.350 0.006 0.000 0.270 183 E C -1.542 175.182 176.600 0.207 0.000 0.882 183 E CA -0.963 55.581 56.400 0.241 0.000 0.758 183 E CB 1.401 31.192 29.700 0.151 0.000 1.195 183 E HN 0.656 nan 8.360 nan 0.000 0.419 184 K N 3.085 123.560 120.400 0.126 0.000 2.295 184 K HA 0.495 4.818 4.320 0.006 0.000 0.239 184 K C -1.081 175.533 176.600 0.023 0.000 0.991 184 K CA -0.875 55.339 56.287 -0.122 0.000 0.845 184 K CB 1.864 33.994 32.500 -0.617 0.000 1.197 184 K HN 0.493 nan 8.250 nan 0.000 0.441 185 N N 1.398 120.065 118.700 -0.057 0.000 2.699 185 N HA 0.086 4.830 4.740 0.006 0.000 0.271 185 N C -2.079 173.388 175.510 -0.072 0.000 1.216 185 N CA -0.339 52.680 53.050 -0.052 0.000 0.844 185 N CB 1.048 39.437 38.487 -0.164 0.000 1.462 185 N HN 0.813 nan 8.380 nan 0.000 0.555 186 D N 0.000 120.363 120.400 -0.062 0.000 6.856 186 D HA 0.000 4.644 4.640 0.006 0.000 0.175 186 D CA 0.000 53.960 54.000 -0.066 0.000 0.868 186 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683