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 2w3b_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 VYEKN 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 0.000 176.130 176.094 0.060 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 G N 1.681 110.511 108.800 0.051 0.000 3.088 2 G HA2 0.456 4.398 3.960 -0.030 0.000 0.217 2 G HA3 0.456 4.398 3.960 -0.030 0.000 0.217 2 G C 0.329 175.293 174.900 0.106 0.000 1.159 2 G CA 0.788 45.928 45.100 0.067 0.000 0.760 2 G HN 0.837 nan 8.290 nan 0.000 0.550 3 S N -0.937 114.824 115.700 0.102 0.000 2.543 3 S HA 0.649 5.101 4.470 -0.030 0.000 0.274 3 S C -1.488 173.135 174.600 0.039 0.000 1.149 3 S CA -0.688 57.602 58.200 0.150 0.000 0.866 3 S CB 0.934 64.275 63.200 0.235 0.000 1.111 3 S HN 0.072 nan 8.310 nan 0.000 0.457 4 L N 3.432 124.656 121.223 0.003 0.000 2.341 4 L HA 0.674 4.996 4.340 -0.030 0.000 0.267 4 L C -0.451 176.326 176.870 -0.155 0.000 1.009 4 L CA -1.059 53.728 54.840 -0.088 0.000 0.819 4 L CB 2.082 44.105 42.059 -0.060 0.000 1.323 4 L HN 0.609 nan 8.230 nan 0.000 0.425 5 N N 0.551 119.071 118.700 -0.300 0.000 2.321 5 N HA 0.443 5.165 4.740 -0.030 0.000 0.299 5 N C -1.356 174.121 175.510 -0.055 0.000 1.048 5 N CA -0.408 52.423 53.050 -0.365 0.000 0.836 5 N CB 2.381 40.061 38.487 -1.344 0.000 1.269 5 N HN 0.450 nan 8.380 nan 0.000 0.486 6 C N 1.801 121.211 119.300 0.184 0.000 2.391 6 C HA 0.647 5.089 4.460 -0.030 0.000 0.339 6 C C 0.517 175.825 174.990 0.530 0.000 1.205 6 C CA -0.692 58.557 59.018 0.385 0.000 1.937 6 C CB 0.392 28.346 27.740 0.357 0.000 2.341 6 C HN 0.683 nan 8.230 nan 0.000 0.516 7 I N 2.471 123.402 120.570 0.602 0.000 2.619 7 I HA 0.804 4.956 4.170 -0.030 0.000 0.292 7 I C -1.211 175.147 176.117 0.402 0.000 1.100 7 I CA -0.185 61.437 61.300 0.536 0.000 1.043 7 I CB 1.461 39.787 38.000 0.543 0.000 1.239 7 I HN 0.502 nan 8.210 nan 0.000 0.420 8 V N 6.338 126.355 119.914 0.172 0.000 3.120 8 V HA 0.890 4.992 4.120 -0.030 0.000 0.303 8 V C -1.360 174.730 176.094 -0.007 0.000 1.238 8 V CA -0.173 62.108 62.300 -0.032 0.000 1.008 8 V CB 2.197 33.585 31.823 -0.726 0.000 1.064 8 V HN 0.885 nan 8.190 nan 0.000 0.434 9 A N 3.759 126.604 122.820 0.042 0.000 2.342 9 A HA 0.922 5.224 4.320 -0.030 0.000 0.323 9 A C -1.215 176.399 177.584 0.051 0.000 1.125 9 A CA -0.430 51.611 52.037 0.006 0.000 0.785 9 A CB 1.781 20.814 19.000 0.055 0.000 1.221 9 A HN 1.694 nan 8.150 nan 0.000 0.463 10 V N 2.760 122.612 119.914 -0.103 0.000 2.733 10 V HA 0.645 4.747 4.120 -0.030 0.000 0.306 10 V C 0.232 176.310 176.094 -0.027 0.000 1.084 10 V CA 0.104 62.420 62.300 0.027 0.000 0.905 10 V CB 2.220 34.015 31.823 -0.047 0.000 1.010 10 V HN 1.499 nan 8.190 nan 0.000 0.424 11 S N 4.106 119.908 115.700 0.171 0.000 2.634 11 S HA 0.189 4.641 4.470 -0.030 0.000 0.261 11 S C 0.995 175.686 174.600 0.152 0.000 1.271 11 S CA 0.601 58.913 58.200 0.187 0.000 0.985 11 S CB 1.014 64.491 63.200 0.462 0.000 0.968 11 S HN 0.949 nan 8.310 nan 0.000 0.568 12 Q N 0.989 120.867 119.800 0.129 0.000 2.170 12 Q HA -0.180 4.142 4.340 -0.030 0.000 0.203 12 Q C 1.145 177.220 176.000 0.126 0.000 0.976 12 Q CA 1.671 57.529 55.803 0.093 0.000 0.858 12 Q CB -0.345 28.425 28.738 0.052 0.000 0.907 12 Q HN 0.885 nan 8.270 nan 0.000 0.433 13 N N -0.447 118.358 118.700 0.176 0.000 2.362 13 N HA -0.047 4.675 4.740 -0.030 0.000 0.204 13 N C -0.117 175.602 175.510 0.347 0.000 1.166 13 N CA 0.296 53.480 53.050 0.224 0.000 0.831 13 N CB 0.384 39.013 38.487 0.236 0.000 1.008 13 N HN 0.204 nan 8.380 nan 0.000 0.472 14 M N -1.891 117.893 119.600 0.307 0.000 2.939 14 M HA -0.114 4.348 4.480 -0.030 0.000 0.202 14 M C 0.446 176.993 176.300 0.411 0.000 0.592 14 M CA 0.574 56.094 55.300 0.366 0.000 0.749 14 M CB -2.404 30.413 32.600 0.361 0.000 2.692 14 M HN 0.357 nan 8.290 nan 0.000 0.382 15 G N 1.055 110.014 108.800 0.265 0.000 2.432 15 G HA2 0.543 4.485 3.960 -0.030 0.000 0.257 15 G HA3 0.543 4.485 3.960 -0.030 0.000 0.257 15 G C 1.049 175.999 174.900 0.084 0.000 1.238 15 G CA -0.052 45.004 45.100 -0.073 0.000 0.838 15 G HN 0.723 nan 8.290 nan 0.000 0.547 16 I N -0.320 120.205 120.570 -0.076 0.000 4.456 16 I HA 0.529 4.681 4.170 -0.030 0.000 0.329 16 I C 0.695 176.681 176.117 -0.218 0.000 1.313 16 I CA -0.179 61.123 61.300 0.002 0.000 1.205 16 I CB 0.953 39.033 38.000 0.133 0.000 1.179 16 I HN 0.545 nan 8.210 nan 0.000 0.419 17 G N 1.285 109.916 108.800 -0.281 0.000 2.704 17 G HA2 0.628 4.570 3.960 -0.030 0.000 0.293 17 G HA3 0.628 4.570 3.960 -0.030 0.000 0.293 17 G C -2.013 172.723 174.900 -0.272 0.000 1.421 17 G CA -0.625 44.305 45.100 -0.284 0.000 0.870 17 G HN 0.078 nan 8.290 nan 0.000 0.492 18 K N 0.731 120.991 120.400 -0.234 0.000 2.619 18 K HA 0.428 4.730 4.320 -0.030 0.000 0.251 18 K C 0.133 176.660 176.600 -0.122 0.000 0.987 18 K CA -0.569 55.621 56.287 -0.162 0.000 0.844 18 K CB 0.534 32.942 32.500 -0.153 0.000 1.237 18 K HN 0.403 nan 8.250 nan 0.000 0.447 19 N N 3.261 121.914 118.700 -0.078 0.000 2.721 19 N HA -0.201 4.521 4.740 -0.030 0.000 0.249 19 N C 0.423 175.893 175.510 -0.067 0.000 1.072 19 N CA 1.771 54.786 53.050 -0.059 0.000 0.710 19 N CB -1.266 37.190 38.487 -0.052 0.000 0.993 19 N HN 1.192 nan 8.380 nan 0.000 0.547 20 G N -1.490 107.268 108.800 -0.070 0.000 2.148 20 G HA2 -0.317 3.625 3.960 -0.030 0.000 0.254 20 G HA3 -0.317 3.625 3.960 -0.030 0.000 0.254 20 G C -0.188 174.656 174.900 -0.093 0.000 0.981 20 G CA 0.788 45.851 45.100 -0.061 0.000 0.670 20 G HN 0.702 nan 8.290 nan 0.000 0.528 21 D N -1.275 119.043 120.400 -0.137 0.000 2.781 21 D HA 0.635 5.257 4.640 -0.030 0.000 0.295 21 D C 0.583 176.711 176.300 -0.286 0.000 1.143 21 D CA -0.714 53.177 54.000 -0.182 0.000 1.076 21 D CB 0.763 41.466 40.800 -0.162 0.000 1.444 21 D HN 0.117 nan 8.370 nan 0.000 0.567 22 L N 1.068 122.052 121.223 -0.399 0.000 2.418 22 L HA 0.305 4.627 4.340 -0.030 0.000 0.265 22 L C -1.380 174.989 176.870 -0.835 0.000 1.143 22 L CA -1.406 52.980 54.840 -0.756 0.000 0.809 22 L CB 0.785 42.267 42.059 -0.961 0.000 1.124 22 L HN 0.331 nan 8.230 nan 0.000 0.456 23 P HA -0.056 nan 4.420 nan 0.000 0.225 23 P C -0.905 176.011 177.300 -0.640 0.000 1.156 23 P CA 0.651 63.366 63.100 -0.643 0.000 0.787 23 P CB 0.114 31.571 31.700 -0.404 0.000 0.802 24 W N -0.128 120.770 121.300 -0.670 0.000 2.578 24 W HA 0.653 5.294 4.660 -0.031 0.000 0.353 24 W C -2.519 173.750 176.519 -0.418 0.000 1.088 24 W CA -3.000 53.771 57.345 -0.957 0.000 1.235 24 W CB -1.146 27.581 29.460 -1.221 0.000 1.362 24 W HN -0.317 nan 8.180 nan 0.000 0.592 25 P HA 0.185 nan 4.420 nan 0.000 0.272 25 P C -2.325 174.986 177.300 0.019 0.000 1.230 25 P CA -1.211 61.882 63.100 -0.010 0.000 0.788 25 P CB -0.048 31.674 31.700 0.037 0.000 0.949 26 P HA 0.114 nan 4.420 nan 0.000 0.263 26 P C -0.559 176.632 177.300 -0.182 0.000 1.195 26 P CA 0.653 63.722 63.100 -0.052 0.000 0.762 26 P CB 0.128 31.914 31.700 0.143 0.000 0.799 27 L N 4.052 124.984 121.223 -0.485 0.000 2.313 27 L HA 0.375 4.697 4.340 -0.030 0.000 0.273 27 L C 1.760 178.375 176.870 -0.424 0.000 1.028 27 L CA -0.705 53.910 54.840 -0.375 0.000 0.871 27 L CB 1.089 42.887 42.059 -0.434 0.000 1.242 27 L HN 0.254 nan 8.230 nan 0.000 0.434 28 R N 2.438 122.861 120.500 -0.128 0.000 2.115 28 R HA -0.206 4.116 4.340 -0.030 0.000 0.239 28 R C 1.694 178.052 176.300 0.097 0.000 1.133 28 R CA 2.148 58.277 56.100 0.048 0.000 0.935 28 R CB -0.078 30.271 30.300 0.083 0.000 0.853 28 R HN 0.563 nan 8.270 nan 0.000 0.433 29 N N 0.405 119.165 118.700 0.100 0.000 2.331 29 N HA -0.125 4.597 4.740 -0.030 0.000 0.180 29 N C 1.443 177.103 175.510 0.249 0.000 1.019 29 N CA 0.838 54.001 53.050 0.188 0.000 0.881 29 N CB -0.212 38.402 38.487 0.211 0.000 0.972 29 N HN 0.325 nan 8.380 nan 0.000 0.435 30 E N 0.347 120.610 120.200 0.105 0.000 2.072 30 E HA -0.081 4.251 4.350 -0.030 0.000 0.191 30 E C 1.433 178.185 176.600 0.253 0.000 0.985 30 E CA 0.677 57.120 56.400 0.071 0.000 0.801 30 E CB -0.102 29.328 29.700 -0.450 0.000 0.750 30 E HN 0.171 nan 8.360 nan 0.000 0.452 31 F N 1.089 121.128 119.950 0.147 0.000 2.134 31 F HA -0.111 4.397 4.527 -0.031 0.000 0.299 31 F C 2.686 178.606 175.800 0.199 0.000 1.097 31 F CA 1.150 59.242 58.000 0.154 0.000 1.264 31 F CB -0.915 38.132 39.000 0.078 0.000 1.001 31 F HN 0.047 nan 8.300 nan 0.000 0.479 32 R N -0.939 119.771 120.500 0.351 0.000 2.096 32 R HA -0.238 4.084 4.340 -0.030 0.000 0.235 32 R C 2.298 178.706 176.300 0.180 0.000 1.127 32 R CA 1.389 57.622 56.100 0.222 0.000 0.968 32 R CB -0.777 29.631 30.300 0.180 0.000 0.861 32 R HN 0.326 nan 8.270 nan 0.000 0.440 33 Y N 0.049 120.411 120.300 0.104 0.000 2.145 33 Y HA -0.247 4.284 4.550 -0.031 0.000 0.286 33 Y C 1.808 177.673 175.900 -0.059 0.000 1.145 33 Y CA 1.911 59.996 58.100 -0.024 0.000 1.148 33 Y CB -0.604 37.827 38.460 -0.048 0.000 0.981 33 Y HN 0.149 nan 8.280 nan 0.000 0.507 34 F N 1.301 121.247 119.950 -0.008 0.000 2.091 34 F HA -0.303 4.205 4.527 -0.031 0.000 0.299 34 F C 2.597 178.222 175.800 -0.292 0.000 1.103 34 F CA 2.489 60.393 58.000 -0.161 0.000 1.228 34 F CB -0.845 38.192 39.000 0.061 0.000 0.984 34 F HN 0.251 nan 8.300 nan 0.000 0.477 35 Q N 0.353 120.051 119.800 -0.170 0.000 2.050 35 Q HA -0.267 4.055 4.340 -0.030 0.000 0.202 35 Q C 2.569 178.325 176.000 -0.407 0.000 0.980 35 Q CA 1.879 57.509 55.803 -0.288 0.000 0.840 35 Q CB -0.361 28.355 28.738 -0.035 0.000 0.898 35 Q HN 0.528 nan 8.270 nan 0.000 0.424 36 R N -0.604 119.695 120.500 -0.336 0.000 2.073 36 R HA -0.140 4.182 4.340 -0.030 0.000 0.234 36 R C 2.209 178.197 176.300 -0.520 0.000 1.134 36 R CA 1.701 57.599 56.100 -0.337 0.000 0.952 36 R CB -0.059 30.102 30.300 -0.232 0.000 0.850 36 R HN 0.294 nan 8.270 nan 0.000 0.433 37 M N 0.441 119.561 119.600 -0.800 0.000 2.132 37 M HA -0.095 4.367 4.480 -0.030 0.000 0.263 37 M C 2.404 177.880 176.300 -1.374 0.000 1.065 37 M CA 2.244 56.923 55.300 -1.035 0.000 1.122 37 M CB -1.228 30.556 32.600 -1.361 0.000 1.365 37 M HN 0.334 nan 8.290 nan 0.000 0.411 38 T N -3.179 110.446 114.554 -1.549 0.000 2.985 38 T HA -0.026 4.306 4.350 -0.030 0.000 0.266 38 T C 1.688 175.899 174.700 -0.815 0.000 1.076 38 T CA 1.621 62.727 62.100 -1.657 0.000 1.135 38 T CB -0.587 67.432 68.868 -1.416 0.000 0.890 38 T HN 0.281 nan 8.240 nan 0.000 0.480 39 T N 1.681 115.897 114.554 -0.563 0.000 3.009 39 T HA 0.096 4.428 4.350 -0.030 0.000 0.258 39 T C 0.864 175.452 174.700 -0.188 0.000 1.063 39 T CA 0.541 62.464 62.100 -0.294 0.000 1.139 39 T CB -0.327 68.404 68.868 -0.227 0.000 0.890 39 T HN 0.396 nan 8.240 nan 0.000 0.471 40 T N 3.090 117.520 114.554 -0.206 0.000 2.817 40 T HA 0.336 4.669 4.350 -0.030 0.000 0.295 40 T C -0.112 174.567 174.700 -0.034 0.000 0.958 40 T CA 0.049 62.084 62.100 -0.107 0.000 1.157 40 T CB 0.348 69.150 68.868 -0.111 0.000 0.898 40 T HN 0.177 nan 8.240 nan 0.000 0.536 41 S N 1.909 117.599 115.700 -0.016 0.000 2.677 41 S HA 0.380 4.832 4.470 -0.030 0.000 0.283 41 S C 0.809 175.412 174.600 0.005 0.000 1.159 41 S CA -0.729 57.479 58.200 0.013 0.000 1.001 41 S CB 1.046 64.260 63.200 0.022 0.000 1.032 41 S HN 0.648 nan 8.310 nan 0.000 0.487 42 S N 3.040 118.747 115.700 0.011 0.000 2.605 42 S HA 0.211 4.663 4.470 -0.030 0.000 0.217 42 S C 0.236 174.841 174.600 0.007 0.000 0.958 42 S CA -0.251 57.953 58.200 0.007 0.000 0.919 42 S CB -0.186 63.018 63.200 0.007 0.000 0.780 42 S HN 0.536 nan 8.310 nan 0.000 0.507 43 V N 2.777 122.697 119.914 0.010 0.000 2.372 43 V HA 0.266 4.368 4.120 -0.030 0.000 0.261 43 V C 0.466 176.562 176.094 0.004 0.000 1.055 43 V CA -0.652 61.653 62.300 0.008 0.000 0.930 43 V CB 0.430 32.260 31.823 0.011 0.000 1.031 43 V HN 0.519 nan 8.190 nan 0.000 0.479 44 E N 3.643 123.844 120.200 0.002 0.000 2.465 44 E HA 0.295 4.627 4.350 -0.030 0.000 0.260 44 E C 1.324 177.923 176.600 -0.001 0.000 0.980 44 E CA 1.031 57.431 56.400 -0.000 0.000 0.927 44 E CB 0.383 30.083 29.700 -0.001 0.000 0.934 44 E HN 0.982 nan 8.360 nan 0.000 0.459 45 G N 3.721 112.520 108.800 -0.002 0.000 2.195 45 G HA2 -0.264 3.678 3.960 -0.030 0.000 0.246 45 G HA3 -0.264 3.678 3.960 -0.030 0.000 0.246 45 G C -0.043 174.855 174.900 -0.004 0.000 0.984 45 G CA 0.425 45.523 45.100 -0.003 0.000 0.633 45 G HN 0.506 nan 8.290 nan 0.000 0.525 46 K N -0.184 120.215 120.400 -0.002 0.000 2.350 46 K HA 0.722 5.024 4.320 -0.030 0.000 0.241 46 K C -0.228 176.372 176.600 -0.001 0.000 0.994 46 K CA -0.740 55.546 56.287 -0.002 0.000 0.839 46 K CB 1.716 34.217 32.500 0.002 0.000 1.244 46 K HN 0.251 nan 8.250 nan 0.000 0.443 47 Q N 0.642 120.442 119.800 0.001 0.000 2.451 47 Q HA 0.337 4.659 4.340 -0.030 0.000 0.281 47 Q C -0.964 175.051 176.000 0.025 0.000 1.099 47 Q CA -1.180 54.626 55.803 0.004 0.000 0.806 47 Q CB 1.797 30.531 28.738 -0.007 0.000 1.419 47 Q HN 0.413 nan 8.270 nan 0.000 0.427 48 N N 0.876 119.601 118.700 0.042 0.000 2.503 48 N HA 0.270 4.992 4.740 -0.030 0.000 0.267 48 N C -1.063 174.502 175.510 0.092 0.000 1.214 48 N CA -0.274 52.836 53.050 0.099 0.000 0.959 48 N CB 0.515 39.097 38.487 0.158 0.000 1.142 48 N HN 0.347 nan 8.380 nan 0.000 0.455 49 L N 1.503 122.799 121.223 0.122 0.000 2.307 49 L HA 0.474 4.797 4.340 -0.030 0.000 0.284 49 L C -0.726 176.245 176.870 0.168 0.000 1.023 49 L CA -0.891 54.016 54.840 0.112 0.000 0.810 49 L CB 1.308 43.399 42.059 0.055 0.000 1.231 49 L HN 0.345 nan 8.230 nan 0.000 0.423 50 V N 3.593 123.604 119.914 0.161 0.000 2.435 50 V HA 0.628 4.730 4.120 -0.030 0.000 0.290 50 V C -0.126 176.061 176.094 0.155 0.000 1.030 50 V CA -0.586 61.825 62.300 0.184 0.000 0.881 50 V CB 1.233 33.157 31.823 0.169 0.000 0.983 50 V HN 0.673 nan 8.190 nan 0.000 0.445 51 I N 6.798 127.452 120.570 0.139 0.000 2.404 51 I HA 0.673 4.825 4.170 -0.030 0.000 0.293 51 I C 0.011 176.174 176.117 0.076 0.000 0.992 51 I CA -0.496 60.855 61.300 0.085 0.000 1.149 51 I CB 1.778 39.806 38.000 0.047 0.000 1.315 51 I HN 0.874 nan 8.210 nan 0.000 0.446 52 M N 4.154 123.787 119.600 0.055 0.000 2.520 52 M HA 0.709 5.171 4.480 -0.030 0.000 0.283 52 M C -0.466 175.841 176.300 0.013 0.000 1.237 52 M CA -0.693 54.629 55.300 0.036 0.000 0.885 52 M CB 1.891 34.548 32.600 0.096 0.000 1.727 52 M HN 0.473 nan 8.290 nan 0.000 0.468 53 G N 1.034 109.831 108.800 -0.005 0.000 2.634 53 G HA2 0.224 4.166 3.960 -0.030 0.000 0.255 53 G HA3 0.224 4.166 3.960 -0.030 0.000 0.255 53 G C 0.153 175.084 174.900 0.053 0.000 1.205 53 G CA -0.437 44.670 45.100 0.011 0.000 0.884 53 G HN 1.019 nan 8.290 nan 0.000 0.549 54 K N -0.192 120.249 120.400 0.068 0.000 2.057 54 K HA -0.070 4.233 4.320 -0.030 0.000 0.206 54 K C 2.350 179.096 176.600 0.243 0.000 1.050 54 K CA 1.317 57.682 56.287 0.130 0.000 0.935 54 K CB -0.146 32.447 32.500 0.156 0.000 0.715 54 K HN 0.468 nan 8.250 nan 0.000 0.439 55 K N -0.344 120.169 120.400 0.188 0.000 2.097 55 K HA -0.075 4.227 4.320 -0.030 0.000 0.205 55 K C 2.075 178.754 176.600 0.131 0.000 1.050 55 K CA 1.704 58.103 56.287 0.187 0.000 0.938 55 K CB -0.109 32.454 32.500 0.105 0.000 0.718 55 K HN 0.146 nan 8.250 nan 0.000 0.442 56 T N 1.006 115.607 114.554 0.080 0.000 2.746 56 T HA -0.195 4.137 4.350 -0.030 0.000 0.267 56 T C 1.219 175.932 174.700 0.022 0.000 1.039 56 T CA 1.068 63.186 62.100 0.029 0.000 1.142 56 T CB -0.276 68.599 68.868 0.011 0.000 0.866 56 T HN 0.461 nan 8.240 nan 0.000 0.444 57 W N 1.315 122.526 121.300 -0.148 0.000 2.317 57 W HA -0.203 4.438 4.660 -0.031 0.000 0.318 57 W C 1.368 177.702 176.519 -0.309 0.000 1.227 57 W CA 1.083 58.258 57.345 -0.283 0.000 1.269 57 W CB -0.622 28.565 29.460 -0.454 0.000 1.155 57 W HN 0.258 nan 8.180 nan 0.000 0.484 58 F N 1.677 121.634 119.950 0.010 0.000 2.604 58 F HA -0.144 4.365 4.527 -0.029 0.000 0.298 58 F C 2.860 178.558 175.800 -0.171 0.000 1.131 58 F CA 1.598 59.530 58.000 -0.114 0.000 1.457 58 F CB -0.974 38.048 39.000 0.036 0.000 1.095 58 F HN -0.107 nan 8.300 nan 0.000 0.574 59 S N -0.299 115.384 115.700 -0.029 0.000 2.496 59 S HA 0.047 4.499 4.470 -0.030 0.000 0.224 59 S C 0.747 175.233 174.600 -0.189 0.000 0.996 59 S CA 0.005 58.151 58.200 -0.090 0.000 0.927 59 S CB -0.754 62.398 63.200 -0.081 0.000 0.774 59 S HN 0.196 nan 8.310 nan 0.000 0.524 60 I N 3.238 123.635 120.570 -0.287 0.000 2.496 60 I HA 0.279 4.431 4.170 -0.030 0.000 0.285 60 I C -2.381 173.536 176.117 -0.333 0.000 1.080 60 I CA -2.526 58.563 61.300 -0.352 0.000 1.404 60 I CB 0.553 38.284 38.000 -0.447 0.000 1.403 60 I HN 0.025 nan 8.210 nan 0.000 0.539 61 P HA -0.045 nan 4.420 nan 0.000 0.264 61 P C 0.573 177.735 177.300 -0.230 0.000 1.183 61 P CA 0.113 63.087 63.100 -0.211 0.000 0.763 61 P CB 0.579 32.170 31.700 -0.181 0.000 0.807 62 E N 3.684 123.776 120.200 -0.179 0.000 2.130 62 E HA -0.274 4.059 4.350 -0.030 0.000 0.196 62 E C 1.556 178.067 176.600 -0.147 0.000 0.998 62 E CA 1.449 57.748 56.400 -0.170 0.000 0.806 62 E CB 0.022 29.671 29.700 -0.084 0.000 0.738 62 E HN 0.471 nan 8.360 nan 0.000 0.459 63 K N -0.279 120.051 120.400 -0.116 0.000 2.280 63 K HA -0.104 4.198 4.320 -0.030 0.000 0.202 63 K C 0.947 177.484 176.600 -0.105 0.000 1.047 63 K CA 1.351 57.584 56.287 -0.091 0.000 0.942 63 K CB 0.004 32.462 32.500 -0.071 0.000 0.739 63 K HN -0.004 nan 8.250 nan 0.000 0.457 64 N N 0.787 119.397 118.700 -0.151 0.000 2.235 64 N HA 0.078 4.800 4.740 -0.030 0.000 0.209 64 N C -0.634 174.763 175.510 -0.188 0.000 1.122 64 N CA 0.046 53.004 53.050 -0.153 0.000 0.845 64 N CB 0.519 38.898 38.487 -0.180 0.000 1.004 64 N HN 0.186 nan 8.380 nan 0.000 0.499 65 R N 1.200 121.560 120.500 -0.234 0.000 2.460 65 R HA 0.408 4.730 4.340 -0.030 0.000 0.303 65 R C -2.241 174.002 176.300 -0.095 0.000 0.968 65 R CA -1.463 54.453 56.100 -0.305 0.000 0.889 65 R CB 1.229 31.128 30.300 -0.668 0.000 1.123 65 R HN 0.034 nan 8.270 nan 0.000 0.455 66 P HA 0.071 nan 4.420 nan 0.000 0.274 66 P C -0.302 177.021 177.300 0.038 0.000 1.237 66 P CA -0.377 62.777 63.100 0.090 0.000 0.793 66 P CB 0.740 32.478 31.700 0.063 0.000 0.977 67 L N 1.504 122.767 121.223 0.068 0.000 2.615 67 L HA 0.007 4.329 4.340 -0.030 0.000 0.271 67 L C 1.472 178.381 176.870 0.065 0.000 1.183 67 L CA -0.059 54.809 54.840 0.047 0.000 0.933 67 L CB -0.513 41.594 42.059 0.081 0.000 1.199 67 L HN 0.439 nan 8.230 nan 0.000 0.487 68 K N 2.449 122.865 120.400 0.027 0.000 2.436 68 K HA 0.301 4.603 4.320 -0.030 0.000 0.275 68 K C 0.958 177.566 176.600 0.014 0.000 0.999 68 K CA 0.146 56.452 56.287 0.031 0.000 0.980 68 K CB 0.492 32.996 32.500 0.006 0.000 0.919 68 K HN 0.747 nan 8.250 nan 0.000 0.484 69 G N 1.715 110.529 108.800 0.023 0.000 2.162 69 G HA2 -0.302 3.640 3.960 -0.030 0.000 0.260 69 G HA3 -0.302 3.640 3.960 -0.030 0.000 0.260 69 G C -0.283 174.614 174.900 -0.006 0.000 0.976 69 G CA 0.415 45.513 45.100 -0.004 0.000 0.655 69 G HN 0.677 nan 8.290 nan 0.000 0.533 70 R N -1.017 119.501 120.500 0.030 0.000 2.795 70 R HA 0.684 5.006 4.340 -0.030 0.000 0.275 70 R C -0.117 176.245 176.300 0.105 0.000 0.981 70 R CA -1.020 55.106 56.100 0.043 0.000 0.917 70 R CB 1.506 31.821 30.300 0.025 0.000 1.202 70 R HN 0.161 nan 8.270 nan 0.000 0.469 71 I N 1.892 122.516 120.570 0.090 0.000 2.396 71 I HA 0.130 4.282 4.170 -0.030 0.000 0.289 71 I C -0.075 176.229 176.117 0.313 0.000 1.056 71 I CA 0.085 61.473 61.300 0.148 0.000 1.365 71 I CB 0.594 38.650 38.000 0.093 0.000 1.407 71 I HN 0.337 nan 8.210 nan 0.000 0.509 72 N N 7.880 126.923 118.700 0.572 0.000 2.437 72 N HA 0.441 5.164 4.740 -0.030 0.000 0.259 72 N C -1.120 174.518 175.510 0.213 0.000 0.983 72 N CA -0.539 52.706 53.050 0.326 0.000 0.937 72 N CB 2.268 40.916 38.487 0.268 0.000 1.122 72 N HN 0.421 nan 8.380 nan 0.000 0.499 73 L N 3.276 124.587 121.223 0.146 0.000 2.333 73 L HA 0.521 4.843 4.340 -0.030 0.000 0.280 73 L C -1.092 175.770 176.870 -0.013 0.000 1.004 73 L CA -0.722 54.172 54.840 0.089 0.000 0.820 73 L CB 1.521 43.645 42.059 0.108 0.000 1.247 73 L HN 0.137 nan 8.230 nan 0.000 0.416 74 V N 5.701 125.545 119.914 -0.117 0.000 2.483 74 V HA 0.415 4.517 4.120 -0.030 0.000 0.295 74 V C 0.044 176.086 176.094 -0.085 0.000 1.035 74 V CA -0.603 61.606 62.300 -0.152 0.000 0.896 74 V CB 1.787 33.383 31.823 -0.379 0.000 0.986 74 V HN 0.600 nan 8.190 nan 0.000 0.447 75 L N 3.753 124.947 121.223 -0.048 0.000 2.289 75 L HA 0.729 5.051 4.340 -0.030 0.000 0.285 75 L C 0.109 176.966 176.870 -0.020 0.000 1.049 75 L CA 0.184 55.009 54.840 -0.026 0.000 0.804 75 L CB 1.581 43.632 42.059 -0.012 0.000 1.195 75 L HN 0.750 nan 8.230 nan 0.000 0.428 76 S N 2.067 117.758 115.700 -0.014 0.000 2.535 76 S HA 0.407 4.859 4.470 -0.030 0.000 0.272 76 S C 0.094 174.696 174.600 0.003 0.000 1.149 76 S CA -0.765 57.436 58.200 0.000 0.000 0.888 76 S CB 1.661 64.861 63.200 -0.001 0.000 1.110 76 S HN 0.708 nan 8.310 nan 0.000 0.463 77 R N 1.269 121.776 120.500 0.011 0.000 2.300 77 R HA 0.234 4.556 4.340 -0.030 0.000 0.199 77 R C 0.617 176.923 176.300 0.010 0.000 0.920 77 R CA 0.256 56.362 56.100 0.010 0.000 1.046 77 R CB 0.195 30.502 30.300 0.012 0.000 0.984 77 R HN 0.561 nan 8.270 nan 0.000 0.493 78 E N 0.326 120.534 120.200 0.012 0.000 2.434 78 E HA 0.142 4.474 4.350 -0.030 0.000 0.207 78 E C 0.450 177.056 176.600 0.010 0.000 0.929 78 E CA 0.143 56.551 56.400 0.013 0.000 1.001 78 E CB 0.560 30.271 29.700 0.018 0.000 1.016 78 E HN 0.186 nan 8.360 nan 0.000 0.502 79 L N 1.352 122.580 121.223 0.008 0.000 2.417 79 L HA 0.212 4.534 4.340 -0.030 0.000 0.268 79 L C 1.028 177.894 176.870 -0.007 0.000 1.158 79 L CA 0.212 55.051 54.840 -0.000 0.000 0.819 79 L CB 0.682 42.735 42.059 -0.010 0.000 1.112 79 L HN 0.066 nan 8.230 nan 0.000 0.458 80 K N 1.171 121.566 120.400 -0.009 0.000 8.075 80 K HA -0.109 4.193 4.320 -0.030 0.000 0.189 80 K C -1.120 175.467 176.600 -0.021 0.000 1.601 80 K CA 0.578 56.859 56.287 -0.011 0.000 0.930 80 K CB -0.541 31.955 32.500 -0.007 0.000 0.359 80 K HN 0.869 nan 8.250 nan 0.000 0.420 81 E N 0.911 121.090 120.200 -0.035 0.000 2.458 81 E HA 0.560 4.892 4.350 -0.030 0.000 0.278 81 E C -2.987 173.557 176.600 -0.093 0.000 1.004 81 E CA -2.211 54.156 56.400 -0.056 0.000 0.823 81 E CB 2.366 32.034 29.700 -0.052 0.000 1.396 81 E HN 0.148 nan 8.360 nan 0.000 0.463 82 P HA 0.145 nan 4.420 nan 0.000 0.269 82 P C -2.350 174.798 177.300 -0.253 0.000 1.209 82 P CA -0.741 62.214 63.100 -0.242 0.000 0.776 82 P CB -0.329 31.196 31.700 -0.291 0.000 0.876 83 P HA -0.042 nan 4.420 nan 0.000 0.270 83 P C -0.238 176.954 177.300 -0.180 0.000 1.223 83 P CA -0.035 62.919 63.100 -0.244 0.000 0.785 83 P CB 0.249 31.661 31.700 -0.480 0.000 0.923 84 Q N 0.747 120.578 119.800 0.051 0.000 2.247 84 Q HA 0.300 4.622 4.340 -0.030 0.000 0.288 84 Q C 1.448 177.533 176.000 0.143 0.000 1.079 84 Q CA 1.175 57.021 55.803 0.072 0.000 0.932 84 Q CB -1.130 27.679 28.738 0.118 0.000 1.133 84 Q HN 0.946 nan 8.270 nan 0.000 0.377 85 G N 2.051 110.866 108.800 0.025 0.000 2.279 85 G HA2 -0.198 3.744 3.960 -0.030 0.000 0.223 85 G HA3 -0.198 3.744 3.960 -0.030 0.000 0.223 85 G C 0.444 175.260 174.900 -0.139 0.000 1.015 85 G CA -0.049 45.077 45.100 0.044 0.000 0.621 85 G HN 1.671 nan 8.290 nan 0.000 0.506 86 A N -0.288 122.300 122.820 -0.388 0.000 2.386 86 A HA 0.675 4.977 4.320 -0.030 0.000 0.248 86 A C 0.807 178.056 177.584 -0.558 0.000 1.082 86 A CA 1.027 52.639 52.037 -0.709 0.000 0.789 86 A CB 0.221 18.521 19.000 -1.168 0.000 1.025 86 A HN 0.593 nan 8.150 nan 0.000 0.490 87 H N -0.070 118.850 119.070 -0.251 0.000 2.431 87 H HA 0.294 4.832 4.556 -0.030 0.000 0.295 87 H C -0.696 174.125 175.328 -0.845 0.000 1.038 87 H CA 1.214 57.002 56.048 -0.434 0.000 1.360 87 H CB 0.210 29.845 29.762 -0.212 0.000 1.433 87 H HN 0.556 nan 8.280 nan 0.000 0.536 88 F N -0.327 119.605 119.950 -0.031 0.000 2.645 88 F HA 0.375 4.886 4.527 -0.027 0.000 0.310 88 F C -1.264 174.465 175.800 -0.119 0.000 1.102 88 F CA -1.238 56.730 58.000 -0.053 0.000 0.952 88 F CB 2.199 41.191 39.000 -0.013 0.000 1.326 88 F HN -0.206 nan 8.300 nan 0.000 0.456 89 L N 1.318 122.602 121.223 0.103 0.000 2.410 89 L HA 0.857 5.179 4.340 -0.030 0.000 0.270 89 L C -1.122 175.769 176.870 0.036 0.000 0.983 89 L CA 0.026 54.867 54.840 0.002 0.000 0.822 89 L CB 1.990 44.021 42.059 -0.048 0.000 1.285 89 L HN 0.524 nan 8.230 nan 0.000 0.409 90 S N 2.105 117.811 115.700 0.010 0.000 2.570 90 S HA 0.506 4.958 4.470 -0.030 0.000 0.286 90 S C 0.568 175.167 174.600 -0.002 0.000 1.099 90 S CA -0.830 57.374 58.200 0.007 0.000 0.913 90 S CB 2.153 65.354 63.200 0.001 0.000 1.085 90 S HN 0.515 nan 8.310 nan 0.000 0.480 91 R N 0.475 120.976 120.500 0.002 0.000 2.297 91 R HA 0.356 4.678 4.340 -0.030 0.000 0.197 91 R C 0.705 177.008 176.300 0.005 0.000 0.943 91 R CA 0.478 56.580 56.100 0.003 0.000 1.038 91 R CB -0.602 29.702 30.300 0.006 0.000 0.957 91 R HN 0.853 nan 8.270 nan 0.000 0.484 92 S N -1.993 113.709 115.700 0.004 0.000 2.588 92 S HA 0.338 4.790 4.470 -0.030 0.000 0.269 92 S C 0.326 174.926 174.600 -0.000 0.000 1.157 92 S CA -0.783 57.420 58.200 0.006 0.000 0.824 92 S CB 1.075 64.283 63.200 0.013 0.000 1.126 92 S HN 0.007 nan 8.310 nan 0.000 0.464 93 L N 1.347 122.570 121.223 -0.000 0.000 2.012 93 L HA 0.011 4.333 4.340 -0.030 0.000 0.210 93 L C 1.800 178.657 176.870 -0.022 0.000 1.073 93 L CA 2.329 57.158 54.840 -0.019 0.000 0.748 93 L CB -1.141 40.904 42.059 -0.022 0.000 0.891 93 L HN 0.846 nan 8.230 nan 0.000 0.431 94 D N -0.169 120.238 120.400 0.011 0.000 2.116 94 D HA -0.207 4.415 4.640 -0.030 0.000 0.193 94 D C 1.837 178.143 176.300 0.009 0.000 0.998 94 D CA 1.636 55.654 54.000 0.030 0.000 0.836 94 D CB -0.274 40.556 40.800 0.050 0.000 0.951 94 D HN 0.416 nan 8.370 nan 0.000 0.449 95 D N 0.117 120.518 120.400 0.003 0.000 2.117 95 D HA -0.083 4.539 4.640 -0.030 0.000 0.197 95 D C 1.999 178.286 176.300 -0.022 0.000 0.987 95 D CA 1.324 55.321 54.000 -0.005 0.000 0.829 95 D CB -0.355 40.445 40.800 -0.001 0.000 0.961 95 D HN 0.155 nan 8.370 nan 0.000 0.460 96 A N 0.523 123.327 122.820 -0.027 0.000 1.883 96 A HA -0.144 4.158 4.320 -0.030 0.000 0.217 96 A C 2.357 179.903 177.584 -0.064 0.000 1.186 96 A CA 1.056 53.065 52.037 -0.046 0.000 0.624 96 A CB -0.810 18.168 19.000 -0.037 0.000 0.822 96 A HN 0.234 nan 8.150 nan 0.000 0.444 97 L N -0.738 120.452 121.223 -0.055 0.000 2.093 97 L HA -0.183 4.139 4.340 -0.030 0.000 0.208 97 L C 3.197 180.042 176.870 -0.041 0.000 1.085 97 L CA 1.632 56.440 54.840 -0.054 0.000 0.755 97 L CB -0.767 41.260 42.059 -0.052 0.000 0.904 97 L HN 0.532 nan 8.230 nan 0.000 0.435 98 K N 0.414 120.797 120.400 -0.028 0.000 2.063 98 K HA -0.198 4.104 4.320 -0.030 0.000 0.208 98 K C 1.985 178.555 176.600 -0.050 0.000 1.048 98 K CA 1.827 58.099 56.287 -0.025 0.000 0.928 98 K CB -1.166 31.327 32.500 -0.012 0.000 0.713 98 K HN 0.179 nan 8.250 nan 0.000 0.442 99 L N 1.827 123.006 121.223 -0.074 0.000 2.127 99 L HA -0.117 4.205 4.340 -0.030 0.000 0.211 99 L C 2.752 179.527 176.870 -0.159 0.000 1.089 99 L CA 2.811 57.580 54.840 -0.118 0.000 0.757 99 L CB -0.812 41.152 42.059 -0.158 0.000 0.899 99 L HN 0.649 nan 8.230 nan 0.000 0.434 100 T N -4.781 109.688 114.554 -0.142 0.000 3.007 100 T HA -0.112 4.220 4.350 -0.030 0.000 0.270 100 T C 1.500 176.144 174.700 -0.093 0.000 1.107 100 T CA 1.319 63.336 62.100 -0.139 0.000 1.118 100 T CB -0.400 68.407 68.868 -0.102 0.000 0.889 100 T HN 0.374 nan 8.240 nan 0.000 0.506 101 E N 0.250 120.409 120.200 -0.068 0.000 2.472 101 E HA 0.204 4.536 4.350 -0.030 0.000 0.196 101 E C 0.832 177.408 176.600 -0.040 0.000 1.033 101 E CA -0.130 56.244 56.400 -0.044 0.000 0.886 101 E CB 0.058 29.742 29.700 -0.028 0.000 0.944 101 E HN 0.674 nan 8.360 nan 0.000 0.492 102 Q N 0.017 119.786 119.800 -0.052 0.000 2.396 102 Q HA 0.205 4.527 4.340 -0.030 0.000 0.221 102 Q C -1.670 174.310 176.000 -0.034 0.000 1.025 102 Q CA -1.902 53.878 55.803 -0.038 0.000 0.946 102 Q CB 0.250 28.965 28.738 -0.039 0.000 1.224 102 Q HN 0.047 nan 8.270 nan 0.000 0.539 103 P HA -0.201 nan 4.420 nan 0.000 0.216 103 P C 1.035 178.332 177.300 -0.005 0.000 1.153 103 P CA 1.509 64.605 63.100 -0.007 0.000 0.858 103 P CB 0.225 31.927 31.700 0.003 0.000 0.789 104 E N -0.572 119.630 120.200 0.003 0.000 2.110 104 E HA -0.141 4.191 4.350 -0.030 0.000 0.193 104 E C 1.561 178.160 176.600 -0.000 0.000 0.988 104 E CA 0.961 57.378 56.400 0.029 0.000 0.804 104 E CB -0.347 29.408 29.700 0.092 0.000 0.745 104 E HN 0.190 nan 8.360 nan 0.000 0.458 105 L N -0.471 120.711 121.223 -0.068 0.000 2.664 105 L HA 0.266 4.588 4.340 -0.030 0.000 0.233 105 L C 2.204 179.033 176.870 -0.068 0.000 1.113 105 L CA 0.232 55.010 54.840 -0.103 0.000 0.896 105 L CB 0.164 42.084 42.059 -0.231 0.000 1.163 105 L HN 0.136 nan 8.230 nan 0.000 0.497 106 A N 1.051 123.843 122.820 -0.048 0.000 1.903 106 A HA -0.221 4.082 4.320 -0.030 0.000 0.219 106 A C 1.553 179.121 177.584 -0.026 0.000 1.191 106 A CA 1.975 53.991 52.037 -0.035 0.000 0.638 106 A CB -0.360 18.627 19.000 -0.023 0.000 0.823 106 A HN 0.492 nan 8.150 nan 0.000 0.451 107 N N -1.666 117.023 118.700 -0.019 0.000 2.328 107 N HA 0.101 4.824 4.740 -0.030 0.000 0.247 107 N C 0.288 175.791 175.510 -0.013 0.000 1.165 107 N CA 0.096 53.139 53.050 -0.013 0.000 0.873 107 N CB 1.066 39.548 38.487 -0.008 0.000 1.125 107 N HN 0.379 nan 8.380 nan 0.000 0.513 108 K N -0.625 119.763 120.400 -0.020 0.000 2.435 108 K HA 0.253 4.555 4.320 -0.030 0.000 0.199 108 K C 0.589 177.179 176.600 -0.018 0.000 1.153 108 K CA 0.040 56.316 56.287 -0.017 0.000 0.974 108 K CB 1.284 33.774 32.500 -0.017 0.000 0.997 108 K HN -0.070 nan 8.250 nan 0.000 0.547 109 V N 2.476 122.375 119.914 -0.024 0.000 2.394 109 V HA 0.300 4.402 4.120 -0.030 0.000 0.282 109 V C 0.483 176.576 176.094 -0.003 0.000 1.031 109 V CA -0.424 61.866 62.300 -0.017 0.000 0.881 109 V CB 1.562 33.363 31.823 -0.037 0.000 0.982 109 V HN 0.242 nan 8.190 nan 0.000 0.451 110 D N 3.722 124.131 120.400 0.015 0.000 2.373 110 D HA 0.225 4.847 4.640 -0.030 0.000 0.265 110 D C 0.659 176.976 176.300 0.029 0.000 1.316 110 D CA 0.556 54.571 54.000 0.025 0.000 1.005 110 D CB 0.219 41.040 40.800 0.036 0.000 0.936 110 D HN 0.441 nan 8.370 nan 0.000 0.299 111 M N 0.559 120.197 119.600 0.063 0.000 2.274 111 M HA 0.351 4.813 4.480 -0.030 0.000 0.344 111 M C -0.628 175.690 176.300 0.028 0.000 1.161 111 M CA -0.736 54.580 55.300 0.026 0.000 1.126 111 M CB 2.396 35.050 32.600 0.091 0.000 1.522 111 M HN -0.152 nan 8.290 nan 0.000 0.461 112 V N 1.726 121.580 119.914 -0.100 0.000 2.370 112 V HA 0.332 4.434 4.120 -0.030 0.000 0.283 112 V C -1.324 174.650 176.094 -0.199 0.000 1.023 112 V CA -0.472 61.794 62.300 -0.058 0.000 0.857 112 V CB 0.893 32.679 31.823 -0.061 0.000 0.985 112 V HN 0.756 nan 8.190 nan 0.000 0.443 113 W N 5.063 126.366 121.300 0.004 0.000 2.532 113 W HA 0.652 5.299 4.660 -0.020 0.000 0.321 113 W C -0.529 176.027 176.519 0.063 0.000 1.037 113 W CA -0.678 56.681 57.345 0.023 0.000 1.220 113 W CB 1.481 30.915 29.460 -0.042 0.000 1.361 113 W HN 0.262 nan 8.180 nan 0.000 0.468 114 I N 5.060 125.807 120.570 0.295 0.000 2.315 114 I HA 0.108 4.260 4.170 -0.030 0.000 0.291 114 I C 0.765 177.092 176.117 0.350 0.000 1.006 114 I CA -0.768 60.675 61.300 0.239 0.000 1.265 114 I CB 0.728 38.848 38.000 0.201 0.000 1.387 114 I HN 0.480 nan 8.210 nan 0.000 0.475 115 V N 3.102 123.159 119.914 0.239 0.000 3.276 115 V HA 0.777 4.880 4.120 -0.030 0.000 0.319 115 V C 0.513 176.644 176.094 0.061 0.000 1.427 115 V CA 0.316 62.804 62.300 0.313 0.000 1.102 115 V CB -0.162 31.918 31.823 0.429 0.000 1.020 115 V HN 1.065 nan 8.190 nan 0.000 0.456 116 G N -0.843 107.717 108.800 -0.400 0.000 2.479 116 G HA2 0.379 4.321 3.960 -0.030 0.000 0.686 116 G HA3 0.379 4.321 3.960 -0.030 0.000 0.686 116 G C 0.002 174.700 174.900 -0.338 0.000 1.295 116 G CA -0.172 44.470 45.100 -0.763 0.000 0.922 116 G HN 1.131 nan 8.290 nan 0.000 0.582 117 G N -0.915 107.750 108.800 -0.224 0.000 2.714 117 G HA2 0.673 4.616 3.960 -0.030 0.000 0.197 117 G HA3 0.673 4.616 3.960 -0.030 0.000 0.197 117 G C 1.855 176.697 174.900 -0.096 0.000 1.449 117 G CA 1.289 46.300 45.100 -0.148 0.000 1.065 117 G HN 2.098 nan 8.290 nan 0.000 0.575 118 S N -0.051 115.732 115.700 0.138 0.000 2.359 118 S HA -0.232 4.220 4.470 -0.030 0.000 0.223 118 S C 2.462 177.151 174.600 0.148 0.000 1.039 118 S CA 2.576 60.923 58.200 0.246 0.000 1.042 118 S CB -1.040 62.281 63.200 0.202 0.000 0.915 118 S HN 1.001 nan 8.310 nan 0.000 0.439 119 S N 1.398 117.143 115.700 0.075 0.000 2.447 119 S HA 0.005 4.457 4.470 -0.030 0.000 0.233 119 S C 1.809 176.433 174.600 0.040 0.000 1.006 119 S CA 0.873 59.105 58.200 0.054 0.000 0.957 119 S CB -0.864 62.360 63.200 0.040 0.000 0.773 119 S HN 0.433 nan 8.310 nan 0.000 0.507 120 V N 0.316 120.225 119.914 -0.008 0.000 2.407 120 V HA -0.064 4.038 4.120 -0.030 0.000 0.245 120 V C 2.279 178.398 176.094 0.042 0.000 1.041 120 V CA 1.336 63.615 62.300 -0.034 0.000 1.040 120 V CB -1.165 30.581 31.823 -0.129 0.000 0.671 120 V HN 0.386 nan 8.190 nan 0.000 0.455 121 Y N 1.070 121.439 120.300 0.115 0.000 2.128 121 Y HA -0.217 4.314 4.550 -0.032 0.000 0.284 121 Y C 2.576 178.499 175.900 0.040 0.000 1.154 121 Y CA 1.652 59.832 58.100 0.133 0.000 1.149 121 Y CB -0.720 37.887 38.460 0.245 0.000 0.976 121 Y HN 0.178 nan 8.280 nan 0.000 0.505 122 K N 0.487 120.985 120.400 0.164 0.000 2.032 122 K HA -0.282 4.020 4.320 -0.030 0.000 0.209 122 K C 2.162 178.806 176.600 0.073 0.000 1.048 122 K CA 2.053 58.374 56.287 0.056 0.000 0.927 122 K CB -0.228 32.292 32.500 0.034 0.000 0.712 122 K HN 0.420 nan 8.250 nan 0.000 0.441 123 E N -0.348 119.902 120.200 0.084 0.000 2.047 123 E HA -0.160 4.172 4.350 -0.030 0.000 0.191 123 E C 1.862 178.533 176.600 0.118 0.000 0.987 123 E CA 0.941 57.394 56.400 0.088 0.000 0.799 123 E CB -0.149 29.593 29.700 0.070 0.000 0.752 123 E HN 0.432 nan 8.360 nan 0.000 0.449 124 A N 0.918 123.806 122.820 0.112 0.000 1.917 124 A HA -0.237 4.065 4.320 -0.030 0.000 0.219 124 A C 2.166 179.855 177.584 0.176 0.000 1.182 124 A CA 1.949 54.055 52.037 0.115 0.000 0.633 124 A CB -0.596 18.477 19.000 0.122 0.000 0.819 124 A HN 0.330 nan 8.150 nan 0.000 0.448 125 M N -1.111 118.593 119.600 0.173 0.000 2.460 125 M HA -0.064 4.398 4.480 -0.030 0.000 0.263 125 M C 1.535 177.973 176.300 0.230 0.000 1.071 125 M CA 1.025 56.452 55.300 0.210 0.000 1.096 125 M CB -0.164 32.492 32.600 0.094 0.000 1.408 125 M HN 0.423 nan 8.290 nan 0.000 0.463 126 N N -0.615 118.181 118.700 0.161 0.000 2.280 126 N HA -0.024 4.698 4.740 -0.030 0.000 0.192 126 N C -0.096 175.482 175.510 0.113 0.000 1.109 126 N CA 0.065 53.184 53.050 0.115 0.000 0.855 126 N CB -0.019 38.515 38.487 0.079 0.000 0.974 126 N HN 0.233 nan 8.380 nan 0.000 0.482 127 H N 0.549 119.651 119.070 0.052 0.000 2.848 127 H HA 0.215 4.766 4.556 -0.009 0.000 0.341 127 H C -2.130 173.209 175.328 0.018 0.000 1.060 127 H CA -1.347 54.721 56.048 0.034 0.000 1.444 127 H CB 0.547 30.333 29.762 0.040 0.000 1.446 127 H HN 0.073 nan 8.280 nan 0.000 0.583 128 P HA 0.165 nan 4.420 nan 0.000 0.267 128 P C 0.246 177.481 177.300 -0.108 0.000 1.200 128 P CA 1.131 64.101 63.100 -0.217 0.000 0.772 128 P CB 0.729 32.272 31.700 -0.260 0.000 0.855 129 G N 0.873 109.649 108.800 -0.039 0.000 2.545 129 G HA2 -0.182 3.760 3.960 -0.030 0.000 0.216 129 G HA3 -0.182 3.760 3.960 -0.030 0.000 0.216 129 G C -0.866 174.077 174.900 0.072 0.000 1.314 129 G CA -0.576 44.540 45.100 0.026 0.000 0.906 129 G HN 0.814 nan 8.290 nan 0.000 0.563 130 H N 0.616 119.703 119.070 0.028 0.000 2.722 130 H HA 0.555 5.086 4.556 -0.041 0.000 0.328 130 H C -0.703 174.664 175.328 0.064 0.000 1.067 130 H CA -0.022 56.045 56.048 0.032 0.000 1.447 130 H CB 0.489 30.268 29.762 0.028 0.000 1.469 130 H HN 0.362 nan 8.280 nan 0.000 0.544 131 L N 5.268 126.176 121.223 -0.525 0.000 2.431 131 L HA 0.344 4.667 4.340 -0.030 0.000 0.266 131 L C -0.637 176.009 176.870 -0.373 0.000 0.978 131 L CA -0.618 54.046 54.840 -0.293 0.000 0.822 131 L CB 2.171 44.266 42.059 0.059 0.000 1.310 131 L HN 0.692 nan 8.230 nan 0.000 0.409 132 K N 4.317 124.569 120.400 -0.245 0.000 2.221 132 K HA 0.689 4.991 4.320 -0.030 0.000 0.258 132 K C -1.130 175.447 176.600 -0.038 0.000 0.944 132 K CA -0.701 55.496 56.287 -0.151 0.000 0.823 132 K CB 2.472 34.863 32.500 -0.181 0.000 1.113 132 K HN 0.419 nan 8.250 nan 0.000 0.431 133 L N 3.675 124.851 121.223 -0.078 0.000 2.298 133 L HA 0.455 4.777 4.340 -0.030 0.000 0.284 133 L C -0.869 175.966 176.870 -0.058 0.000 1.013 133 L CA -0.759 54.085 54.840 0.007 0.000 0.824 133 L CB 0.479 42.483 42.059 -0.092 0.000 1.221 133 L HN 0.444 nan 8.230 nan 0.000 0.418 134 F N 3.216 123.263 119.950 0.162 0.000 2.350 134 F HA 0.395 4.904 4.527 -0.030 0.000 0.365 134 F C 0.134 176.055 175.800 0.201 0.000 1.122 134 F CA -0.570 57.570 58.000 0.233 0.000 1.139 134 F CB 1.443 40.646 39.000 0.337 0.000 1.220 134 F HN 0.071 nan 8.300 nan 0.000 0.499 135 V N 2.913 122.990 119.914 0.271 0.000 2.378 135 V HA 0.319 4.421 4.120 -0.030 0.000 0.288 135 V C -0.052 176.143 176.094 0.168 0.000 1.016 135 V CA -0.730 61.640 62.300 0.117 0.000 0.840 135 V CB 1.723 33.586 31.823 0.067 0.000 0.994 135 V HN 0.644 nan 8.190 nan 0.000 0.431 136 T N 5.978 120.602 114.554 0.117 0.000 2.728 136 T HA 0.336 4.668 4.350 -0.030 0.000 0.296 136 T C 0.234 174.877 174.700 -0.095 0.000 0.940 136 T CA -0.528 61.596 62.100 0.039 0.000 1.013 136 T CB 0.208 69.069 68.868 -0.011 0.000 0.912 136 T HN 0.365 nan 8.240 nan 0.000 0.484 137 R N 3.685 124.141 120.500 -0.074 0.000 2.205 137 R HA 0.272 4.594 4.340 -0.030 0.000 0.342 137 R C -0.132 176.092 176.300 -0.126 0.000 1.058 137 R CA -0.553 55.500 56.100 -0.079 0.000 0.904 137 R CB 0.255 30.542 30.300 -0.022 0.000 1.089 137 R HN 0.547 nan 8.270 nan 0.000 0.471 138 I N 5.085 125.522 120.570 -0.222 0.000 2.363 138 I HA 0.108 4.260 4.170 -0.030 0.000 0.292 138 I C 1.127 177.196 176.117 -0.080 0.000 1.075 138 I CA -0.172 60.973 61.300 -0.258 0.000 1.333 138 I CB 0.586 38.193 38.000 -0.655 0.000 1.415 138 I HN 0.416 nan 8.210 nan 0.000 0.502 139 M N 6.556 126.134 119.600 -0.037 0.000 3.376 139 M HA 0.184 4.646 4.480 -0.030 0.000 0.218 139 M C -0.029 176.261 176.300 -0.016 0.000 1.295 139 M CA 0.389 55.676 55.300 -0.023 0.000 1.386 139 M CB -0.354 32.222 32.600 -0.040 0.000 1.205 139 M HN 0.533 nan 8.290 nan 0.000 0.496 140 Q N -0.635 119.166 119.800 0.003 0.000 2.482 140 Q HA 0.307 4.629 4.340 -0.030 0.000 0.286 140 Q C -1.459 174.492 176.000 -0.081 0.000 1.007 140 Q CA -1.033 54.715 55.803 -0.092 0.000 0.801 140 Q CB 2.498 31.111 28.738 -0.208 0.000 1.455 140 Q HN 0.134 nan 8.270 nan 0.000 0.398 141 D N 0.848 121.142 120.400 -0.178 0.000 2.302 141 D HA 0.456 5.078 4.640 -0.030 0.000 0.248 141 D C -1.067 175.046 176.300 -0.312 0.000 1.094 141 D CA 0.546 54.489 54.000 -0.094 0.000 0.897 141 D CB 0.542 41.309 40.800 -0.056 0.000 1.200 141 D HN 0.183 nan 8.370 nan 0.000 0.429 142 F N 0.448 120.478 119.950 0.134 0.000 2.561 142 F HA 0.134 4.643 4.527 -0.030 0.000 0.313 142 F C 0.399 176.256 175.800 0.095 0.000 1.126 142 F CA -1.187 56.891 58.000 0.130 0.000 0.918 142 F CB 1.646 40.776 39.000 0.217 0.000 1.199 142 F HN 0.045 nan 8.300 nan 0.000 0.444 143 E N 1.982 122.324 120.200 0.237 0.000 2.480 143 E HA 0.327 4.660 4.350 -0.030 0.000 0.258 143 E C -1.111 175.546 176.600 0.095 0.000 0.984 143 E CA 0.558 57.050 56.400 0.153 0.000 0.930 143 E CB 0.426 30.192 29.700 0.110 0.000 0.936 143 E HN 0.514 nan 8.360 nan 0.000 0.466 144 S N 3.268 119.000 115.700 0.053 0.000 2.564 144 S HA 0.321 4.773 4.470 -0.030 0.000 0.274 144 S C -0.918 173.602 174.600 -0.133 0.000 1.124 144 S CA -0.402 57.703 58.200 -0.159 0.000 0.869 144 S CB 1.287 64.220 63.200 -0.445 0.000 1.105 144 S HN 0.683 nan 8.310 nan 0.000 0.472 145 D N -0.772 119.508 120.400 -0.199 0.000 2.500 145 D HA 0.194 4.816 4.640 -0.030 0.000 0.217 145 D C -0.246 176.029 176.300 -0.041 0.000 1.159 145 D CA -0.006 53.988 54.000 -0.010 0.000 0.828 145 D CB 0.341 41.156 40.800 0.025 0.000 1.039 145 D HN 0.349 nan 8.370 nan 0.000 0.512 146 T N 0.020 114.356 114.554 -0.363 0.000 2.952 146 T HA 0.573 4.905 4.350 -0.030 0.000 0.305 146 T C -1.212 173.218 174.700 -0.450 0.000 1.064 146 T CA -0.514 61.484 62.100 -0.170 0.000 1.008 146 T CB 1.355 70.177 68.868 -0.077 0.000 1.078 146 T HN -0.080 nan 8.240 nan 0.000 0.459 147 F N 1.304 121.336 119.950 0.136 0.000 2.603 147 F HA 0.727 5.236 4.527 -0.031 0.000 0.317 147 F C -0.698 175.241 175.800 0.231 0.000 1.066 147 F CA -1.340 56.761 58.000 0.168 0.000 0.941 147 F CB 1.617 40.686 39.000 0.115 0.000 1.291 147 F HN 0.524 nan 8.300 nan 0.000 0.472 148 F N 3.647 123.742 119.950 0.242 0.000 2.458 148 F HA 0.654 5.162 4.527 -0.031 0.000 0.336 148 F C -2.454 173.405 175.800 0.097 0.000 1.114 148 F CA -2.670 55.403 58.000 0.122 0.000 0.987 148 F CB 1.300 40.307 39.000 0.013 0.000 1.130 148 F HN 0.176 nan 8.300 nan 0.000 0.458 149 P HA 0.207 nan 4.420 nan 0.000 0.272 149 P C -0.840 176.372 177.300 -0.146 0.000 1.230 149 P CA -0.044 62.935 63.100 -0.202 0.000 0.788 149 P CB 0.241 31.777 31.700 -0.273 0.000 0.949 150 E N 2.152 122.320 120.200 -0.052 0.000 2.452 150 E HA 0.045 4.377 4.350 -0.030 0.000 0.261 150 E C 0.138 176.676 176.600 -0.104 0.000 0.987 150 E CA -0.075 56.305 56.400 -0.033 0.000 0.926 150 E CB -0.671 29.022 29.700 -0.011 0.000 0.934 150 E HN 0.436 nan 8.360 nan 0.000 0.452 151 I N 2.328 122.820 120.570 -0.131 0.000 2.441 151 I HA 0.092 4.245 4.170 -0.030 0.000 0.287 151 I C 0.365 176.445 176.117 -0.062 0.000 1.049 151 I CA -0.375 60.799 61.300 -0.210 0.000 1.381 151 I CB 1.435 39.133 38.000 -0.504 0.000 1.409 151 I HN 0.573 nan 8.210 nan 0.000 0.523 152 D N 6.862 127.271 120.400 0.014 0.000 2.336 152 D HA 0.113 4.735 4.640 -0.030 0.000 0.249 152 D C 0.788 177.173 176.300 0.142 0.000 1.213 152 D CA 0.073 54.118 54.000 0.076 0.000 0.870 152 D CB 0.920 41.768 40.800 0.081 0.000 1.076 152 D HN 0.426 nan 8.370 nan 0.000 0.483 153 L N 3.036 124.329 121.223 0.117 0.000 2.622 153 L HA -0.035 4.287 4.340 -0.030 0.000 0.233 153 L C 1.888 178.818 176.870 0.099 0.000 1.156 153 L CA 0.294 55.220 54.840 0.142 0.000 0.866 153 L CB -0.128 42.007 42.059 0.127 0.000 0.980 153 L HN 0.423 nan 8.230 nan 0.000 0.448 154 E N 1.036 121.278 120.200 0.070 0.000 2.106 154 E HA -0.194 4.138 4.350 -0.030 0.000 0.192 154 E C 1.980 178.585 176.600 0.009 0.000 0.984 154 E CA 1.494 57.916 56.400 0.035 0.000 0.806 154 E CB 0.225 29.939 29.700 0.024 0.000 0.750 154 E HN 0.315 nan 8.360 nan 0.000 0.458 155 K N -1.680 118.724 120.400 0.007 0.000 2.287 155 K HA 0.102 4.404 4.320 -0.030 0.000 0.199 155 K C -0.239 176.182 176.600 -0.298 0.000 1.061 155 K CA 0.119 56.318 56.287 -0.145 0.000 0.976 155 K CB 0.485 32.886 32.500 -0.165 0.000 0.898 155 K HN 0.031 nan 8.250 nan 0.000 0.492 156 Y N 0.696 121.024 120.300 0.048 0.000 2.446 156 Y HA 0.222 4.768 4.550 -0.007 0.000 0.338 156 Y C -0.262 175.723 175.900 0.141 0.000 1.055 156 Y CA -0.810 57.346 58.100 0.094 0.000 1.101 156 Y CB 1.810 40.328 38.460 0.097 0.000 1.221 156 Y HN -0.438 nan 8.280 nan 0.000 0.460 157 K N 2.741 123.312 120.400 0.285 0.000 2.244 157 K HA 0.455 4.757 4.320 -0.030 0.000 0.260 157 K C -1.180 175.502 176.600 0.137 0.000 0.951 157 K CA -0.932 55.465 56.287 0.184 0.000 0.826 157 K CB 1.923 34.480 32.500 0.094 0.000 1.108 157 K HN 0.571 nan 8.250 nan 0.000 0.433 158 L N 3.515 124.738 121.223 -0.001 0.000 2.361 158 L HA 0.329 4.651 4.340 -0.030 0.000 0.278 158 L C -0.431 176.326 176.870 -0.189 0.000 1.113 158 L CA -0.013 54.607 54.840 -0.367 0.000 0.849 158 L CB -0.215 41.622 42.059 -0.370 0.000 1.155 158 L HN 0.604 nan 8.230 nan 0.000 0.452 159 L N 8.267 129.375 121.223 -0.193 0.000 2.331 159 L HA 0.308 4.630 4.340 -0.030 0.000 0.278 159 L C -0.946 175.894 176.870 -0.049 0.000 1.106 159 L CA -1.413 53.394 54.840 -0.055 0.000 0.824 159 L CB 0.609 42.677 42.059 0.015 0.000 1.142 159 L HN 0.577 nan 8.230 nan 0.000 0.443 160 P HA -0.101 nan 4.420 nan 0.000 0.221 160 P C -0.264 177.050 177.300 0.024 0.000 1.150 160 P CA 1.159 64.257 63.100 -0.003 0.000 0.800 160 P CB 0.272 31.976 31.700 0.007 0.000 0.787 161 E N -2.417 117.819 120.200 0.060 0.000 2.439 161 E HA 0.533 4.865 4.350 -0.030 0.000 0.279 161 E C -1.734 174.984 176.600 0.195 0.000 1.077 161 E CA -1.183 55.279 56.400 0.104 0.000 0.849 161 E CB 0.513 30.256 29.700 0.072 0.000 1.408 161 E HN -0.083 nan 8.360 nan 0.000 0.457 162 Y N -0.281 120.055 120.300 0.060 0.000 2.482 162 Y HA 0.512 5.043 4.550 -0.031 0.000 0.334 162 Y C -2.718 173.246 175.900 0.107 0.000 1.091 162 Y CA -2.173 55.979 58.100 0.087 0.000 1.027 162 Y CB 2.482 41.008 38.460 0.110 0.000 1.306 162 Y HN 0.502 nan 8.280 nan 0.000 0.446 163 P HA 0.245 nan 4.420 nan 0.000 0.264 163 P C 0.424 177.743 177.300 0.031 0.000 1.193 163 P CA 1.911 64.929 63.100 -0.136 0.000 0.763 163 P CB 0.667 32.227 31.700 -0.233 0.000 0.810 164 G N 1.300 110.146 108.800 0.077 0.000 2.176 164 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.253 164 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.253 164 G C -0.052 174.956 174.900 0.179 0.000 0.979 164 G CA -0.115 45.054 45.100 0.114 0.000 0.641 164 G HN 0.538 nan 8.290 nan 0.000 0.530 165 V N 2.079 122.135 119.914 0.237 0.000 2.417 165 V HA 0.567 4.669 4.120 -0.030 0.000 0.291 165 V C 0.949 177.157 176.094 0.189 0.000 1.024 165 V CA -0.897 61.553 62.300 0.251 0.000 0.861 165 V CB 1.697 33.750 31.823 0.384 0.000 0.985 165 V HN 0.330 nan 8.190 nan 0.000 0.436 166 L N 3.322 124.651 121.223 0.177 0.000 2.456 166 L HA 0.178 4.500 4.340 -0.030 0.000 0.272 166 L C 1.333 178.326 176.870 0.205 0.000 1.189 166 L CA 0.296 55.252 54.840 0.194 0.000 0.846 166 L CB 0.915 43.115 42.059 0.235 0.000 1.111 166 L HN 0.733 nan 8.230 nan 0.000 0.475 167 S N -0.466 115.305 115.700 0.117 0.000 2.483 167 S HA 0.037 4.489 4.470 -0.030 0.000 0.221 167 S C 0.265 174.879 174.600 0.024 0.000 1.030 167 S CA -0.138 58.108 58.200 0.077 0.000 0.925 167 S CB 0.102 63.334 63.200 0.052 0.000 0.795 167 S HN 0.634 nan 8.310 nan 0.000 0.511 168 D N 1.476 121.877 120.400 0.002 0.000 2.354 168 D HA 0.259 4.881 4.640 -0.030 0.000 0.247 168 D C 0.014 176.242 176.300 -0.120 0.000 1.138 168 D CA -0.284 53.687 54.000 -0.048 0.000 0.958 168 D CB 0.838 41.611 40.800 -0.046 0.000 1.144 168 D HN -0.113 nan 8.370 nan 0.000 0.458 169 V N 2.330 122.156 119.914 -0.147 0.000 2.617 169 V HA -0.064 4.038 4.120 -0.030 0.000 0.304 169 V C 0.666 176.569 176.094 -0.318 0.000 1.040 169 V CA 0.192 62.350 62.300 -0.236 0.000 1.149 169 V CB 0.386 32.103 31.823 -0.178 0.000 0.914 169 V HN 0.328 nan 8.190 nan 0.000 0.487 170 Q N 3.546 123.005 119.800 -0.568 0.000 2.215 170 Q HA 0.618 4.940 4.340 -0.030 0.000 0.256 170 Q C -0.387 175.196 176.000 -0.696 0.000 0.972 170 Q CA -0.475 54.890 55.803 -0.729 0.000 0.889 170 Q CB 2.362 30.296 28.738 -1.340 0.000 1.281 170 Q HN 0.837 nan 8.270 nan 0.000 0.456 171 E N 0.740 120.666 120.200 -0.456 0.000 2.291 171 E HA 0.344 4.676 4.350 -0.030 0.000 0.276 171 E C -1.469 175.065 176.600 -0.110 0.000 0.896 171 E CA -0.107 56.144 56.400 -0.249 0.000 0.774 171 E CB 1.442 31.052 29.700 -0.150 0.000 1.227 171 E HN 0.468 nan 8.360 nan 0.000 0.413 172 E N 3.190 123.396 120.200 0.009 0.000 2.292 172 E HA 0.263 4.595 4.350 -0.030 0.000 0.272 172 E C -1.006 175.621 176.600 0.045 0.000 0.881 172 E CA -0.857 55.574 56.400 0.052 0.000 0.754 172 E CB 1.845 31.616 29.700 0.117 0.000 1.201 172 E HN 0.495 nan 8.360 nan 0.000 0.425 173 K N 0.974 121.392 120.400 0.031 0.000 3.035 173 K HA -0.279 4.023 4.320 -0.030 0.000 0.262 173 K C 0.652 177.276 176.600 0.040 0.000 1.024 173 K CA 0.618 56.926 56.287 0.035 0.000 0.748 173 K CB -1.552 30.972 32.500 0.040 0.000 1.247 173 K HN 1.097 nan 8.250 nan 0.000 0.482 174 G N -0.144 108.670 108.800 0.024 0.000 2.168 174 G HA2 -0.314 3.628 3.960 -0.030 0.000 0.263 174 G HA3 -0.314 3.628 3.960 -0.030 0.000 0.263 174 G C 0.172 175.089 174.900 0.028 0.000 0.977 174 G CA 0.634 45.746 45.100 0.019 0.000 0.659 174 G HN 0.438 nan 8.290 nan 0.000 0.533 175 I N 0.669 121.268 120.570 0.047 0.000 2.339 175 I HA 0.347 4.499 4.170 -0.030 0.000 0.290 175 I C 0.436 176.578 176.117 0.042 0.000 0.994 175 I CA -0.712 60.630 61.300 0.071 0.000 1.191 175 I CB 1.482 39.552 38.000 0.116 0.000 1.343 175 I HN -0.074 nan 8.210 nan 0.000 0.458 176 K N 6.493 126.889 120.400 -0.006 0.000 2.174 176 K HA 0.545 4.847 4.320 -0.030 0.000 0.275 176 K C -1.248 175.323 176.600 -0.047 0.000 1.015 176 K CA -0.446 55.783 56.287 -0.096 0.000 0.933 176 K CB 1.346 33.783 32.500 -0.105 0.000 1.025 176 K HN 0.507 nan 8.250 nan 0.000 0.463 177 Y N -1.047 119.099 120.300 -0.255 0.000 2.638 177 Y HA 0.486 5.018 4.550 -0.030 0.000 0.335 177 Y C -1.510 174.143 175.900 -0.410 0.000 1.155 177 Y CA -1.488 56.409 58.100 -0.338 0.000 1.046 177 Y CB 1.207 39.405 38.460 -0.436 0.000 1.303 177 Y HN 0.486 nan 8.280 nan 0.000 0.460 178 K N 0.970 121.235 120.400 -0.224 0.000 2.469 178 K HA 0.669 4.971 4.320 -0.030 0.000 0.254 178 K C -2.149 174.302 176.600 -0.248 0.000 0.939 178 K CA -0.723 55.374 56.287 -0.316 0.000 0.812 178 K CB 2.221 34.620 32.500 -0.169 0.000 1.301 178 K HN 0.489 nan 8.250 nan 0.000 0.433 179 F N 1.492 121.419 119.950 -0.037 0.000 2.410 179 F HA 0.350 4.858 4.527 -0.031 0.000 0.349 179 F C 0.220 176.020 175.800 0.001 0.000 1.117 179 F CA -0.366 57.605 58.000 -0.048 0.000 1.104 179 F CB 1.368 40.271 39.000 -0.163 0.000 1.122 179 F HN 0.472 nan 8.300 nan 0.000 0.483 180 E N 1.806 122.130 120.200 0.206 0.000 2.244 180 E HA 0.716 5.048 4.350 -0.030 0.000 0.266 180 E C -1.380 175.221 176.600 0.001 0.000 0.914 180 E CA -1.049 55.382 56.400 0.051 0.000 0.794 180 E CB 2.969 32.684 29.700 0.026 0.000 1.210 180 E HN 0.270 nan 8.360 nan 0.000 0.414 181 V N 2.597 122.384 119.914 -0.212 0.000 2.483 181 V HA 0.348 4.450 4.120 -0.030 0.000 0.297 181 V C -1.307 174.543 176.094 -0.406 0.000 1.027 181 V CA -0.868 61.191 62.300 -0.400 0.000 0.855 181 V CB 0.563 32.031 31.823 -0.591 0.000 0.995 181 V HN 0.572 nan 8.190 nan 0.000 0.424 182 Y N 2.040 122.197 120.300 -0.238 0.000 2.487 182 Y HA 0.745 5.275 4.550 -0.033 0.000 0.337 182 Y C 0.235 176.112 175.900 -0.038 0.000 1.076 182 Y CA -0.814 57.241 58.100 -0.076 0.000 1.115 182 Y CB 1.937 40.363 38.460 -0.057 0.000 1.235 182 Y HN 0.691 nan 8.280 nan 0.000 0.468 183 E N 1.928 122.294 120.200 0.277 0.000 2.343 183 E HA 0.460 4.792 4.350 -0.030 0.000 0.278 183 E C -1.773 174.913 176.600 0.143 0.000 0.910 183 E CA -1.013 55.494 56.400 0.178 0.000 0.757 183 E CB 1.747 31.512 29.700 0.108 0.000 1.218 183 E HN 0.656 nan 8.360 nan 0.000 0.435 184 K N 2.185 122.543 120.400 -0.071 0.000 2.400 184 K HA 0.593 4.895 4.320 -0.030 0.000 0.246 184 K C -0.774 175.775 176.600 -0.085 0.000 0.995 184 K CA -0.897 55.234 56.287 -0.259 0.000 0.840 184 K CB 1.583 33.635 32.500 -0.747 0.000 1.293 184 K HN 0.281 nan 8.250 nan 0.000 0.445 185 N N 0.000 118.678 118.700 -0.036 0.000 1.763 185 N HA 0.000 4.722 4.740 -0.030 0.000 0.220 185 N CA 0.000 53.090 53.050 0.067 0.000 0.885 185 N CB 0.000 38.530 38.487 0.072 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667