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 2vid_1_B DATA FIRST_RESID 1 DATA SEQUENCE ENNVTKVKDT NIFPYTGVVA FKSATGFVVG KNTILTNKHV SKNYKVGDRI DATA SEQUENCE TAHPNSDKGN GGIYSIKKII NYPGKEDVSV IQVEERAIER GPKGFNFNDN DATA SEQUENCE VTPFKYAAGA KAGERIKVIG YPHPYKNKYV LYESTGPVMS VEGSSIVYSA DATA SEQUENCE HTESGNSGSP VLNSNNELVG IHFASDVKXX XXRNAYGVYF TPEIKKFIAE DATA SEQUENCE NIDK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.634 176.600 0.056 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.718 29.700 0.029 0.000 0.812 2 N N 2.801 121.526 118.700 0.042 0.000 2.762 2 N HA 0.293 5.033 4.740 0.000 0.000 0.252 2 N C -1.893 173.615 175.510 -0.002 0.000 1.269 2 N CA -0.442 52.629 53.050 0.035 0.000 0.799 2 N CB 0.623 39.112 38.487 0.004 0.000 1.173 2 N HN 0.432 nan 8.380 nan 0.000 0.516 3 N N 2.386 121.097 118.700 0.018 0.000 2.664 3 N HA 0.283 5.024 4.740 0.000 0.000 0.257 3 N C -1.950 173.579 175.510 0.031 0.000 1.108 3 N CA -0.298 52.760 53.050 0.014 0.000 0.822 3 N CB 0.872 39.368 38.487 0.016 0.000 1.199 3 N HN -0.025 nan 8.380 nan 0.000 0.529 4 V N 2.255 122.187 119.914 0.030 0.000 2.378 4 V HA 0.591 4.711 4.120 0.000 0.000 0.288 4 V C 0.081 176.268 176.094 0.154 0.000 1.016 4 V CA -0.652 61.697 62.300 0.082 0.000 0.840 4 V CB 1.196 33.036 31.823 0.028 0.000 0.994 4 V HN 0.697 nan 8.190 nan 0.000 0.431 5 T N 1.311 115.974 114.554 0.182 0.000 2.863 5 T HA 0.577 4.927 4.350 0.000 0.000 0.285 5 T C -0.538 174.214 174.700 0.087 0.000 1.009 5 T CA -0.948 61.241 62.100 0.149 0.000 0.989 5 T CB 1.820 70.717 68.868 0.049 0.000 1.004 5 T HN 0.492 nan 8.240 nan 0.000 0.455 6 K N 1.776 122.117 120.400 -0.097 0.000 2.448 6 K HA 0.343 4.663 4.320 0.000 0.000 0.278 6 K C -0.459 175.930 176.600 -0.352 0.000 1.009 6 K CA -0.449 55.521 56.287 -0.529 0.000 0.995 6 K CB 0.314 32.571 32.500 -0.406 0.000 0.917 6 K HN 0.527 nan 8.250 nan 0.000 0.481 7 V N 6.182 125.835 119.914 -0.435 0.000 2.432 7 V HA 0.050 4.170 4.120 0.000 0.000 0.271 7 V C 0.991 176.874 176.094 -0.352 0.000 1.046 7 V CA -0.119 61.908 62.300 -0.456 0.000 0.945 7 V CB 1.183 32.575 31.823 -0.717 0.000 0.992 7 V HN 0.844 nan 8.190 nan 0.000 0.471 8 K N 2.032 122.268 120.400 -0.274 0.000 2.116 8 K HA 0.019 4.339 4.320 0.000 0.000 0.203 8 K C 0.329 176.843 176.600 -0.144 0.000 1.052 8 K CA 0.767 56.952 56.287 -0.170 0.000 0.952 8 K CB 0.217 32.650 32.500 -0.112 0.000 0.729 8 K HN 0.654 nan 8.250 nan 0.000 0.446 9 D N 0.407 120.704 120.400 -0.172 0.000 2.505 9 D HA 0.043 4.683 4.640 0.000 0.000 0.250 9 D C 0.141 176.363 176.300 -0.131 0.000 1.164 9 D CA -0.280 53.662 54.000 -0.097 0.000 0.870 9 D CB 1.600 42.381 40.800 -0.032 0.000 1.160 9 D HN 0.065 nan 8.370 nan 0.000 0.549 10 T N 0.230 114.744 114.554 -0.065 0.000 3.086 10 T HA 0.096 4.446 4.350 0.000 0.000 0.250 10 T C 0.519 175.245 174.700 0.044 0.000 1.074 10 T CA -0.203 61.895 62.100 -0.003 0.000 0.988 10 T CB -0.070 68.849 68.868 0.086 0.000 0.988 10 T HN 0.200 nan 8.240 nan 0.000 0.530 11 N N 2.079 120.791 118.700 0.020 0.000 2.295 11 N HA 0.297 5.037 4.740 0.000 0.000 0.221 11 N C 0.171 175.640 175.510 -0.069 0.000 1.129 11 N CA -0.111 52.901 53.050 -0.064 0.000 0.836 11 N CB 0.505 39.022 38.487 0.050 0.000 1.040 11 N HN 0.727 nan 8.380 nan 0.000 0.494 12 I N -3.820 116.757 120.570 0.012 0.000 2.892 12 I HA 0.523 4.693 4.170 0.000 0.000 0.306 12 I C -0.296 175.845 176.117 0.039 0.000 1.078 12 I CA -1.351 59.980 61.300 0.051 0.000 1.032 12 I CB 1.457 39.520 38.000 0.104 0.000 1.229 12 I HN -0.291 nan 8.210 nan 0.000 0.435 13 F N 5.493 125.374 119.950 -0.116 0.000 2.563 13 F HA 0.342 4.869 4.527 -0.000 0.000 0.363 13 F C -1.469 174.151 175.800 -0.299 0.000 1.123 13 F CA -1.101 56.788 58.000 -0.184 0.000 1.307 13 F CB 0.831 39.746 39.000 -0.143 0.000 1.115 13 F HN 0.422 nan 8.300 nan 0.000 0.592 14 P HA -0.055 nan 4.420 nan 0.000 0.251 14 P C 0.729 177.553 177.300 -0.794 0.000 1.223 14 P CA 0.925 63.019 63.100 -1.676 0.000 0.796 14 P CB -0.114 30.818 31.700 -1.280 0.000 1.068 15 Y N 1.355 121.494 120.300 -0.269 0.000 2.352 15 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 15 Y C 2.473 178.278 175.900 -0.159 0.000 1.136 15 Y CA 1.663 59.677 58.100 -0.144 0.000 1.227 15 Y CB -2.043 36.347 38.460 -0.117 0.000 0.991 15 Y HN 0.053 nan 8.280 nan 0.000 0.545 16 T N -3.410 111.017 114.554 -0.212 0.000 3.155 16 T HA 0.011 4.361 4.350 0.000 0.000 0.264 16 T C 2.000 176.569 174.700 -0.219 0.000 1.160 16 T CA 0.841 62.708 62.100 -0.389 0.000 1.075 16 T CB -0.531 68.094 68.868 -0.404 0.000 0.921 16 T HN 0.418 nan 8.240 nan 0.000 0.533 17 G N 0.705 109.321 108.800 -0.305 0.000 2.939 17 G HA2 0.375 4.335 3.960 0.000 0.000 0.210 17 G HA3 0.375 4.335 3.960 0.000 0.000 0.210 17 G C 0.236 175.105 174.900 -0.052 0.000 1.160 17 G CA -0.246 44.524 45.100 -0.550 0.000 0.770 17 G HN 0.505 nan 8.290 nan 0.000 0.543 18 V N 1.036 121.051 119.914 0.169 0.000 2.532 18 V HA 0.606 4.726 4.120 0.000 0.000 0.295 18 V C 0.235 176.526 176.094 0.329 0.000 1.041 18 V CA -0.914 61.589 62.300 0.337 0.000 0.926 18 V CB 1.438 33.452 31.823 0.319 0.000 0.992 18 V HN 0.173 nan 8.190 nan 0.000 0.457 19 V N 1.105 121.222 119.914 0.338 0.000 3.046 19 V HA 1.046 5.166 4.120 0.000 0.000 0.316 19 V C -0.183 176.032 176.094 0.201 0.000 1.104 19 V CA -0.865 61.546 62.300 0.185 0.000 1.006 19 V CB 1.948 33.792 31.823 0.035 0.000 1.058 19 V HN 1.184 nan 8.190 nan 0.000 0.440 20 A N 2.318 125.053 122.820 -0.141 0.000 2.331 20 A HA 0.888 5.209 4.320 0.000 0.000 0.320 20 A C -0.912 176.502 177.584 -0.284 0.000 1.138 20 A CA -0.507 51.383 52.037 -0.245 0.000 0.790 20 A CB 0.674 19.145 19.000 -0.882 0.000 1.206 20 A HN 0.771 nan 8.150 nan 0.000 0.470 21 F N 0.940 120.908 119.950 0.029 0.000 2.375 21 F HA 0.400 4.927 4.527 0.000 0.000 0.317 21 F C 1.808 177.763 175.800 0.258 0.000 1.124 21 F CA -0.389 57.639 58.000 0.045 0.000 1.050 21 F CB 1.101 40.030 39.000 -0.118 0.000 1.314 21 F HN 0.751 nan 8.300 nan 0.000 0.511 22 K N 0.112 120.848 120.400 0.560 0.000 2.074 22 K HA -0.174 4.147 4.320 0.000 0.000 0.209 22 K C 0.638 177.435 176.600 0.327 0.000 1.048 22 K CA 2.015 58.546 56.287 0.408 0.000 0.926 22 K CB -0.155 32.557 32.500 0.353 0.000 0.713 22 K HN 0.649 nan 8.250 nan 0.000 0.444 23 S N -1.994 113.928 115.700 0.370 0.000 3.025 23 S HA 0.573 5.043 4.470 0.000 0.000 0.251 23 S C -0.399 174.384 174.600 0.305 0.000 0.954 23 S CA -0.454 57.921 58.200 0.292 0.000 1.092 23 S CB 1.200 64.534 63.200 0.223 0.000 1.079 23 S HN 0.355 nan 8.310 nan 0.000 0.543 24 A N 0.746 123.786 122.820 0.367 0.000 2.515 24 A HA 0.916 5.236 4.320 0.000 0.000 0.299 24 A C -0.773 177.092 177.584 0.469 0.000 1.179 24 A CA -0.730 51.505 52.037 0.330 0.000 0.656 24 A CB 0.821 19.920 19.000 0.166 0.000 1.306 24 A HN 0.226 nan 8.150 nan 0.000 0.459 25 T N -0.766 114.051 114.554 0.438 0.000 2.916 25 T HA 0.811 5.161 4.350 0.000 0.000 0.292 25 T C 0.094 175.119 174.700 0.542 0.000 1.064 25 T CA 0.060 62.496 62.100 0.559 0.000 1.011 25 T CB 1.918 71.064 68.868 0.463 0.000 1.152 25 T HN 1.698 nan 8.240 nan 0.000 0.510 26 G N 0.372 109.528 108.800 0.592 0.000 2.721 26 G HA2 0.798 4.759 3.960 0.000 0.000 0.296 26 G HA3 0.798 4.759 3.960 0.000 0.000 0.296 26 G C -1.956 173.235 174.900 0.485 0.000 1.383 26 G CA -0.907 44.477 45.100 0.473 0.000 0.788 26 G HN 0.747 nan 8.290 nan 0.000 0.500 27 F N -1.967 118.160 119.950 0.295 0.000 2.662 27 F HA 0.767 5.294 4.527 0.001 0.000 0.312 27 F C -0.897 175.006 175.800 0.172 0.000 1.113 27 F CA -1.534 56.626 58.000 0.267 0.000 0.951 27 F CB 1.353 40.612 39.000 0.433 0.000 1.344 27 F HN 0.398 nan 8.300 nan 0.000 0.462 28 V N 2.140 122.215 119.914 0.269 0.000 2.498 28 V HA 0.336 4.456 4.120 0.000 0.000 0.279 28 V C 0.730 176.889 176.094 0.108 0.000 1.048 28 V CA 0.032 62.393 62.300 0.103 0.000 0.967 28 V CB 1.089 32.898 31.823 -0.023 0.000 0.988 28 V HN 0.936 nan 8.190 nan 0.000 0.473 29 V N 1.391 121.326 119.914 0.034 0.000 3.605 29 V HA 0.821 4.942 4.120 0.000 0.000 0.284 29 V C 0.633 176.695 176.094 -0.054 0.000 1.386 29 V CA 0.776 63.068 62.300 -0.013 0.000 1.053 29 V CB -0.037 31.747 31.823 -0.065 0.000 0.857 29 V HN 1.074 nan 8.190 nan 0.000 0.436 30 G N 0.090 108.878 108.800 -0.019 0.000 2.325 30 G HA2 0.260 4.220 3.960 0.000 0.000 0.295 30 G HA3 0.260 4.220 3.960 0.000 0.000 0.295 30 G C -1.254 173.665 174.900 0.031 0.000 1.274 30 G CA -0.529 44.559 45.100 -0.020 0.000 0.857 30 G HN 0.255 nan 8.290 nan 0.000 0.499 31 K N 0.900 121.311 120.400 0.017 0.000 2.466 31 K HA 0.039 4.360 4.320 0.000 0.000 0.278 31 K C 0.451 177.071 176.600 0.035 0.000 1.048 31 K CA 0.824 57.140 56.287 0.049 0.000 1.088 31 K CB -0.167 32.340 32.500 0.013 0.000 0.884 31 K HN 0.513 nan 8.250 nan 0.000 0.478 32 N N 1.783 120.542 118.700 0.098 0.000 2.681 32 N HA -0.164 4.576 4.740 0.000 0.000 0.250 32 N C -1.257 174.044 175.510 -0.348 0.000 1.133 32 N CA 1.676 54.559 53.050 -0.278 0.000 0.732 32 N CB -1.235 37.130 38.487 -0.203 0.000 1.107 32 N HN 0.624 nan 8.380 nan 0.000 0.559 33 T N 0.444 114.926 114.554 -0.120 0.000 2.881 33 T HA 0.722 5.072 4.350 0.000 0.000 0.290 33 T C 0.405 175.076 174.700 -0.049 0.000 1.000 33 T CA -0.469 61.563 62.100 -0.114 0.000 0.978 33 T CB 2.079 70.895 68.868 -0.087 0.000 0.997 33 T HN 0.044 nan 8.240 nan 0.000 0.443 34 I N 2.412 122.933 120.570 -0.081 0.000 2.740 34 I HA 0.561 4.731 4.170 0.000 0.000 0.303 34 I C -1.136 174.901 176.117 -0.134 0.000 1.044 34 I CA -1.152 60.108 61.300 -0.065 0.000 1.064 34 I CB 2.095 40.093 38.000 -0.003 0.000 1.249 34 I HN 0.333 nan 8.210 nan 0.000 0.433 35 L N 3.721 124.744 121.223 -0.334 0.000 2.329 35 L HA 0.698 5.038 4.340 0.000 0.000 0.279 35 L C -0.146 176.545 176.870 -0.299 0.000 1.014 35 L CA 0.372 54.981 54.840 -0.384 0.000 0.814 35 L CB 1.749 43.410 42.059 -0.665 0.000 1.257 35 L HN 0.709 nan 8.230 nan 0.000 0.424 36 T N 2.117 116.592 114.554 -0.131 0.000 2.618 36 T HA 0.488 4.838 4.350 0.000 0.000 0.293 36 T C -0.869 173.773 174.700 -0.097 0.000 1.093 36 T CA -0.699 61.329 62.100 -0.120 0.000 1.061 36 T CB 0.922 69.599 68.868 -0.319 0.000 1.498 36 T HN 0.668 nan 8.240 nan 0.000 0.494 37 N N 0.667 119.257 118.700 -0.184 0.000 2.515 37 N HA 0.338 5.078 4.740 0.000 0.000 0.279 37 N C 0.835 176.214 175.510 -0.218 0.000 1.164 37 N CA -0.695 52.234 53.050 -0.201 0.000 0.982 37 N CB 1.108 39.317 38.487 -0.464 0.000 1.170 37 N HN 0.471 nan 8.380 nan 0.000 0.474 38 K N 0.513 120.854 120.400 -0.097 0.000 2.103 38 K HA -0.219 4.101 4.320 0.000 0.000 0.207 38 K C 1.727 178.306 176.600 -0.034 0.000 1.048 38 K CA 1.200 57.463 56.287 -0.040 0.000 0.930 38 K CB -0.224 32.279 32.500 0.005 0.000 0.716 38 K HN 0.658 nan 8.250 nan 0.000 0.444 39 H N -0.743 118.334 119.070 0.011 0.000 2.545 39 H HA 0.007 4.563 4.556 0.000 0.000 0.282 39 H C 1.591 176.939 175.328 0.033 0.000 1.020 39 H CA 0.784 56.847 56.048 0.024 0.000 1.243 39 H CB -0.064 29.719 29.762 0.036 0.000 1.377 39 H HN -0.025 nan 8.280 nan 0.000 0.581 40 V N 1.458 121.206 119.914 -0.277 0.000 2.374 40 V HA -0.172 3.948 4.120 0.000 0.000 0.241 40 V C 2.850 178.935 176.094 -0.015 0.000 1.034 40 V CA 1.563 63.756 62.300 -0.178 0.000 1.037 40 V CB -0.165 31.371 31.823 -0.478 0.000 0.682 40 V HN 0.599 nan 8.190 nan 0.000 0.463 41 S N 1.725 117.365 115.700 -0.100 0.000 2.481 41 S HA -0.201 4.269 4.470 0.000 0.000 0.231 41 S C 1.855 176.542 174.600 0.144 0.000 0.996 41 S CA 1.248 59.471 58.200 0.038 0.000 0.942 41 S CB -0.592 62.594 63.200 -0.022 0.000 0.768 41 S HN 0.796 nan 8.310 nan 0.000 0.520 42 K N 1.545 121.999 120.400 0.091 0.000 2.360 42 K HA -0.059 4.262 4.320 0.000 0.000 0.201 42 K C 0.811 177.454 176.600 0.072 0.000 1.046 42 K CA 1.654 57.988 56.287 0.078 0.000 0.945 42 K CB -0.642 31.894 32.500 0.060 0.000 0.750 42 K HN 0.483 nan 8.250 nan 0.000 0.464 43 N N -0.786 117.969 118.700 0.092 0.000 2.270 43 N HA 0.102 4.842 4.740 0.000 0.000 0.198 43 N C -0.931 174.424 175.510 -0.258 0.000 1.117 43 N CA -0.205 52.808 53.050 -0.061 0.000 0.845 43 N CB 0.265 38.689 38.487 -0.104 0.000 0.980 43 N HN 0.122 nan 8.380 nan 0.000 0.486 44 Y N 0.804 121.140 120.300 0.060 0.000 2.509 44 Y HA 0.415 4.965 4.550 0.000 0.000 0.341 44 Y C 0.081 176.024 175.900 0.072 0.000 1.038 44 Y CA -1.169 56.987 58.100 0.092 0.000 1.089 44 Y CB 1.445 39.999 38.460 0.158 0.000 1.241 44 Y HN -0.167 nan 8.280 nan 0.000 0.468 45 K N -0.802 119.720 120.400 0.202 0.000 2.433 45 K HA 0.733 5.053 4.320 0.000 0.000 0.252 45 K C -1.557 175.122 176.600 0.131 0.000 1.015 45 K CA -1.082 55.284 56.287 0.132 0.000 0.860 45 K CB 1.528 34.073 32.500 0.074 0.000 1.359 45 K HN 0.335 nan 8.250 nan 0.000 0.452 46 V N 1.621 121.589 119.914 0.091 0.000 2.584 46 V HA 0.121 4.241 4.120 0.000 0.000 0.303 46 V C 1.390 177.523 176.094 0.066 0.000 1.035 46 V CA 2.116 64.458 62.300 0.070 0.000 1.172 46 V CB -0.096 31.755 31.823 0.047 0.000 0.896 46 V HN 1.131 nan 8.190 nan 0.000 0.486 47 G N 3.768 112.607 108.800 0.065 0.000 2.232 47 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 47 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 47 G C 0.023 174.969 174.900 0.076 0.000 0.996 47 G CA 0.040 45.174 45.100 0.058 0.000 0.626 47 G HN 0.658 nan 8.290 nan 0.000 0.509 48 D N 0.752 121.223 120.400 0.118 0.000 2.361 48 D HA 0.534 5.174 4.640 0.000 0.000 0.239 48 D C 1.074 177.457 176.300 0.138 0.000 1.200 48 D CA 0.198 54.298 54.000 0.166 0.000 0.915 48 D CB 0.435 41.423 40.800 0.313 0.000 1.170 48 D HN 0.450 nan 8.370 nan 0.000 0.444 49 R N 0.047 120.629 120.500 0.137 0.000 2.668 49 R HA 0.648 4.988 4.340 0.000 0.000 0.279 49 R C -0.394 175.895 176.300 -0.019 0.000 0.976 49 R CA -0.895 55.238 56.100 0.056 0.000 0.978 49 R CB 1.292 31.619 30.300 0.045 0.000 1.133 49 R HN 0.388 nan 8.270 nan 0.000 0.484 50 I N -2.554 117.951 120.570 -0.109 0.000 2.785 50 I HA 0.555 4.725 4.170 0.000 0.000 0.302 50 I C -0.639 175.391 176.117 -0.145 0.000 1.069 50 I CA -0.399 60.727 61.300 -0.291 0.000 1.045 50 I CB 2.512 40.186 38.000 -0.543 0.000 1.236 50 I HN 0.314 nan 8.210 nan 0.000 0.429 51 T N 3.697 118.099 114.554 -0.253 0.000 2.797 51 T HA 0.776 5.127 4.350 0.000 0.000 0.279 51 T C -0.129 174.454 174.700 -0.195 0.000 0.991 51 T CA -0.477 61.484 62.100 -0.231 0.000 0.979 51 T CB 1.460 70.053 68.868 -0.459 0.000 0.943 51 T HN 0.923 nan 8.240 nan 0.000 0.444 52 A N 3.088 125.856 122.820 -0.086 0.000 2.354 52 A HA 0.498 4.818 4.320 0.000 0.000 0.281 52 A C 0.621 177.957 177.584 -0.413 0.000 1.174 52 A CA -0.387 51.555 52.037 -0.158 0.000 0.828 52 A CB -0.883 18.044 19.000 -0.121 0.000 1.099 52 A HN 1.288 nan 8.150 nan 0.000 0.516 53 H N 0.011 119.116 119.070 0.058 0.000 2.445 53 H HA -0.132 4.424 4.556 0.000 0.000 0.322 53 H C -2.408 172.974 175.328 0.090 0.000 1.053 53 H CA 0.317 56.443 56.048 0.131 0.000 1.109 53 H CB -1.896 27.924 29.762 0.097 0.000 1.546 53 H HN 0.477 nan 8.280 nan 0.000 0.397 54 P HA 0.106 nan 4.420 nan 0.000 0.274 54 P C -0.141 177.250 177.300 0.152 0.000 1.231 54 P CA -0.201 62.867 63.100 -0.053 0.000 0.790 54 P CB 1.100 32.588 31.700 -0.353 0.000 0.951 55 N N 1.284 120.056 118.700 0.121 0.000 2.626 55 N HA 0.167 4.907 4.740 0.000 0.000 0.249 55 N C 0.324 175.906 175.510 0.121 0.000 1.021 55 N CA -0.036 53.090 53.050 0.127 0.000 0.886 55 N CB 0.130 38.657 38.487 0.066 0.000 1.149 55 N HN 0.515 nan 8.380 nan 0.000 0.517 56 S N 2.970 118.778 115.700 0.180 0.000 4.050 56 S HA -0.313 4.157 4.470 0.000 0.000 0.602 56 S C 0.355 175.048 174.600 0.155 0.000 2.030 56 S CA 2.132 60.430 58.200 0.163 0.000 4.208 56 S CB -1.212 62.043 63.200 0.091 0.000 0.290 56 S HN 0.792 nan 8.310 nan 0.000 0.615 57 D N 1.070 121.525 120.400 0.093 0.000 2.463 57 D HA 0.395 5.035 4.640 0.000 0.000 0.224 57 D C 1.006 177.333 176.300 0.044 0.000 1.174 57 D CA 0.950 54.994 54.000 0.074 0.000 0.829 57 D CB -0.247 40.584 40.800 0.052 0.000 0.993 57 D HN 0.667 nan 8.370 nan 0.000 0.497 58 K N 0.406 120.831 120.400 0.043 0.000 2.365 58 K HA 0.483 4.803 4.320 0.000 0.000 0.197 58 K C 1.116 177.728 176.600 0.018 0.000 1.042 58 K CA 0.592 56.895 56.287 0.025 0.000 0.987 58 K CB -0.175 32.339 32.500 0.023 0.000 0.779 58 K HN 0.587 nan 8.250 nan 0.000 0.484 59 G N -0.036 108.774 108.800 0.017 0.000 2.352 59 G HA2 0.378 4.338 3.960 0.000 0.000 0.303 59 G HA3 0.378 4.338 3.960 0.000 0.000 0.303 59 G C -1.652 173.242 174.900 -0.010 0.000 1.593 59 G CA -0.211 44.890 45.100 0.002 0.000 0.963 59 G HN 0.959 nan 8.290 nan 0.000 0.685 60 N N -1.720 116.944 118.700 -0.060 0.000 2.934 60 N HA 0.651 5.391 4.740 0.000 0.000 0.253 60 N C 0.681 176.044 175.510 -0.245 0.000 1.466 60 N CA -0.190 52.761 53.050 -0.164 0.000 0.858 60 N CB 0.981 39.344 38.487 -0.206 0.000 1.459 60 N HN 1.049 nan 8.380 nan 0.000 0.532 61 G N -1.913 106.521 108.800 -0.610 0.000 3.314 61 G HA2 0.539 4.500 3.960 0.000 0.000 0.238 61 G HA3 0.539 4.500 3.960 0.000 0.000 0.238 61 G C 0.468 175.311 174.900 -0.094 0.000 1.184 61 G CA 0.117 44.991 45.100 -0.377 0.000 0.806 61 G HN 1.114 nan 8.290 nan 0.000 0.536 62 G N -0.525 108.184 108.800 -0.152 0.000 2.406 62 G HA2 0.024 3.984 3.960 0.000 0.000 0.680 62 G HA3 0.024 3.984 3.960 0.000 0.000 0.680 62 G C -1.073 173.610 174.900 -0.361 0.000 1.338 62 G CA -1.004 43.930 45.100 -0.276 0.000 0.941 62 G HN 0.359 nan 8.290 nan 0.000 0.633 63 I N 0.613 120.819 120.570 -0.606 0.000 2.433 63 I HA 0.590 4.760 4.170 0.000 0.000 0.292 63 I C -0.718 175.031 176.117 -0.612 0.000 1.001 63 I CA -0.820 60.246 61.300 -0.390 0.000 1.119 63 I CB 1.832 39.706 38.000 -0.210 0.000 1.289 63 I HN 0.502 nan 8.210 nan 0.000 0.438 64 Y N 2.779 123.060 120.300 -0.032 0.000 2.512 64 Y HA 0.398 4.948 4.550 0.000 0.000 0.348 64 Y C 0.249 176.115 175.900 -0.058 0.000 0.990 64 Y CA -0.906 57.178 58.100 -0.026 0.000 1.033 64 Y CB 2.246 40.682 38.460 -0.039 0.000 1.259 64 Y HN 0.515 nan 8.280 nan 0.000 0.461 65 S N 2.107 117.862 115.700 0.092 0.000 2.508 65 S HA 0.621 5.091 4.470 0.000 0.000 0.284 65 S C -0.518 174.093 174.600 0.018 0.000 1.192 65 S CA -0.780 57.447 58.200 0.045 0.000 1.070 65 S CB 0.485 63.707 63.200 0.036 0.000 1.004 65 S HN 0.552 nan 8.310 nan 0.000 0.493 66 I N 3.209 123.792 120.570 0.023 0.000 2.598 66 I HA 0.090 4.260 4.170 0.000 0.000 0.284 66 I C 1.490 177.614 176.117 0.012 0.000 1.140 66 I CA -0.103 61.204 61.300 0.011 0.000 1.420 66 I CB 0.694 38.736 38.000 0.069 0.000 1.387 66 I HN 0.936 nan 8.210 nan 0.000 0.553 67 K N 5.540 125.931 120.400 -0.015 0.000 2.367 67 K HA 0.283 4.603 4.320 0.000 0.000 0.195 67 K C 0.377 176.977 176.600 -0.000 0.000 1.060 67 K CA -0.065 56.217 56.287 -0.008 0.000 1.022 67 K CB 0.777 33.262 32.500 -0.025 0.000 0.894 67 K HN 0.472 nan 8.250 nan 0.000 0.540 68 K N 0.863 121.262 120.400 -0.001 0.000 2.557 68 K HA 0.398 4.718 4.320 0.000 0.000 0.261 68 K C -1.867 174.748 176.600 0.026 0.000 0.932 68 K CA -0.595 55.699 56.287 0.011 0.000 0.829 68 K CB 1.876 34.373 32.500 -0.004 0.000 1.358 68 K HN 0.068 nan 8.250 nan 0.000 0.430 69 I N 4.737 125.336 120.570 0.047 0.000 2.498 69 I HA 0.425 4.595 4.170 0.000 0.000 0.290 69 I C -1.090 175.077 176.117 0.084 0.000 1.032 69 I CA -0.997 60.343 61.300 0.067 0.000 1.073 69 I CB 1.721 39.770 38.000 0.082 0.000 1.251 69 I HN 0.422 nan 8.210 nan 0.000 0.426 70 I N 5.754 126.395 120.570 0.119 0.000 2.468 70 I HA 0.339 4.510 4.170 0.000 0.000 0.285 70 I C -0.528 175.785 176.117 0.326 0.000 1.039 70 I CA -0.488 60.935 61.300 0.204 0.000 1.074 70 I CB 1.386 39.505 38.000 0.199 0.000 1.228 70 I HN 0.390 nan 8.210 nan 0.000 0.436 71 N N 3.905 122.740 118.700 0.226 0.000 2.498 71 N HA 0.160 4.901 4.740 0.000 0.000 0.287 71 N C -0.703 174.765 175.510 -0.070 0.000 1.097 71 N CA -0.565 52.563 53.050 0.129 0.000 0.973 71 N CB 1.147 39.655 38.487 0.036 0.000 1.153 71 N HN 0.482 nan 8.380 nan 0.000 0.472 72 Y N 3.686 123.713 120.300 -0.455 0.000 2.729 72 Y HA 0.087 4.637 4.550 0.000 0.000 0.331 72 Y C -1.394 174.187 175.900 -0.531 0.000 1.208 72 Y CA -1.400 56.080 58.100 -1.033 0.000 1.521 72 Y CB 0.452 38.520 38.460 -0.654 0.000 1.233 72 Y HN 0.524 nan 8.280 nan 0.000 0.539 73 P HA -0.054 nan 4.420 nan 0.000 0.219 73 P C 0.544 177.405 177.300 -0.732 0.000 1.146 73 P CA 1.492 64.212 63.100 -0.634 0.000 0.808 73 P CB 0.093 31.522 31.700 -0.452 0.000 0.779 74 G N 0.492 108.464 108.800 -1.381 0.000 2.611 74 G HA2 0.080 4.040 3.960 0.000 0.000 0.273 74 G HA3 0.080 4.040 3.960 0.000 0.000 0.273 74 G C 0.868 175.567 174.900 -0.336 0.000 1.305 74 G CA -0.089 44.533 45.100 -0.797 0.000 1.010 74 G HN 0.202 nan 8.290 nan 0.000 0.509 75 K N -0.777 119.545 120.400 -0.130 0.000 2.365 75 K HA 0.087 4.408 4.320 0.000 0.000 0.199 75 K C 0.329 176.892 176.600 -0.062 0.000 1.045 75 K CA 0.723 56.958 56.287 -0.086 0.000 0.962 75 K CB 0.103 32.558 32.500 -0.074 0.000 0.759 75 K HN 0.302 nan 8.250 nan 0.000 0.469 76 E N 1.736 121.965 120.200 0.049 0.000 2.383 76 E HA 0.017 4.367 4.350 0.000 0.000 0.264 76 E C -0.668 175.896 176.600 -0.059 0.000 1.050 76 E CA -0.176 56.196 56.400 -0.048 0.000 0.896 76 E CB 0.762 30.461 29.700 -0.002 0.000 0.982 76 E HN 0.086 nan 8.360 nan 0.000 0.424 77 D N 2.254 122.513 120.400 -0.234 0.000 2.688 77 D HA 0.111 4.751 4.640 0.000 0.000 0.228 77 D C -1.407 174.879 176.300 -0.024 0.000 1.116 77 D CA 0.024 53.940 54.000 -0.141 0.000 1.023 77 D CB -0.256 40.408 40.800 -0.226 0.000 1.100 77 D HN 0.005 nan 8.370 nan 0.000 0.487 78 V N 1.116 121.051 119.914 0.035 0.000 2.577 78 V HA 0.455 4.575 4.120 0.000 0.000 0.303 78 V C -0.235 175.941 176.094 0.137 0.000 1.042 78 V CA -0.785 61.572 62.300 0.095 0.000 0.872 78 V CB 2.014 33.893 31.823 0.094 0.000 0.998 78 V HN 0.241 nan 8.190 nan 0.000 0.423 79 S N 3.584 119.359 115.700 0.124 0.000 2.547 79 S HA 0.761 5.231 4.470 0.000 0.000 0.281 79 S C -1.148 173.529 174.600 0.128 0.000 1.118 79 S CA -0.422 57.863 58.200 0.143 0.000 0.947 79 S CB 1.879 65.105 63.200 0.043 0.000 1.053 79 S HN 0.463 nan 8.310 nan 0.000 0.482 80 V N 5.921 125.941 119.914 0.177 0.000 2.439 80 V HA 0.558 4.679 4.120 0.000 0.000 0.282 80 V C -0.299 175.816 176.094 0.034 0.000 1.039 80 V CA -0.481 61.856 62.300 0.061 0.000 0.913 80 V CB 1.294 33.108 31.823 -0.015 0.000 0.983 80 V HN 0.787 nan 8.190 nan 0.000 0.460 81 I N 4.812 125.382 120.570 -0.000 0.000 2.447 81 I HA 0.409 4.579 4.170 0.000 0.000 0.287 81 I C -0.292 175.785 176.117 -0.067 0.000 1.023 81 I CA -0.480 60.823 61.300 0.006 0.000 1.083 81 I CB 1.965 40.011 38.000 0.076 0.000 1.245 81 I HN 0.605 nan 8.210 nan 0.000 0.434 82 Q N 4.881 124.634 119.800 -0.079 0.000 2.222 82 Q HA 0.600 4.940 4.340 0.000 0.000 0.252 82 Q C -0.574 175.321 176.000 -0.176 0.000 0.926 82 Q CA -0.717 54.999 55.803 -0.145 0.000 0.899 82 Q CB 3.037 31.711 28.738 -0.107 0.000 1.250 82 Q HN 0.581 nan 8.270 nan 0.000 0.441 83 V N -1.639 118.088 119.914 -0.311 0.000 2.919 83 V HA 0.452 4.572 4.120 0.000 0.000 0.316 83 V C -0.164 175.806 176.094 -0.208 0.000 1.077 83 V CA -1.159 60.966 62.300 -0.293 0.000 0.977 83 V CB 1.893 33.422 31.823 -0.490 0.000 1.039 83 V HN 0.598 nan 8.190 nan 0.000 0.441 84 E N 1.598 121.750 120.200 -0.081 0.000 2.415 84 E HA 0.023 4.373 4.350 0.000 0.000 0.263 84 E C 0.786 177.406 176.600 0.034 0.000 0.995 84 E CA 0.603 56.995 56.400 -0.012 0.000 0.915 84 E CB 1.371 31.091 29.700 0.033 0.000 0.951 84 E HN 0.975 nan 8.360 nan 0.000 0.449 85 E N 3.368 123.591 120.200 0.040 0.000 2.150 85 E HA -0.159 4.191 4.350 0.000 0.000 0.193 85 E C 0.534 177.283 176.600 0.248 0.000 0.985 85 E CA 0.559 57.023 56.400 0.106 0.000 0.814 85 E CB 0.314 30.060 29.700 0.076 0.000 0.752 85 E HN 0.209 nan 8.360 nan 0.000 0.466 86 R N 0.688 121.310 120.500 0.204 0.000 2.202 86 R HA 0.345 4.685 4.340 0.000 0.000 0.334 86 R C -0.824 175.644 176.300 0.280 0.000 1.036 86 R CA -0.082 56.162 56.100 0.241 0.000 0.878 86 R CB 0.881 31.246 30.300 0.109 0.000 1.067 86 R HN 0.092 nan 8.270 nan 0.000 0.457 87 A N 4.696 127.728 122.820 0.353 0.000 2.520 87 A HA 0.029 4.349 4.320 0.000 0.000 0.235 87 A C 1.330 178.960 177.584 0.076 0.000 1.065 87 A CA -0.060 51.952 52.037 -0.042 0.000 0.764 87 A CB 0.149 18.915 19.000 -0.391 0.000 1.002 87 A HN 0.970 nan 8.150 nan 0.000 0.502 88 I N 0.019 120.532 120.570 -0.096 0.000 2.252 88 I HA -0.113 4.057 4.170 0.000 0.000 0.245 88 I C 0.808 176.948 176.117 0.037 0.000 1.102 88 I CA 1.304 62.597 61.300 -0.012 0.000 1.385 88 I CB -0.129 37.842 38.000 -0.048 0.000 1.064 88 I HN 0.650 nan 8.210 nan 0.000 0.414 89 E N 0.993 121.117 120.200 -0.127 0.000 2.234 89 E HA 0.301 4.651 4.350 0.000 0.000 0.266 89 E C -0.610 175.742 176.600 -0.413 0.000 0.877 89 E CA -0.786 55.517 56.400 -0.163 0.000 0.758 89 E CB 1.727 31.338 29.700 -0.148 0.000 1.170 89 E HN 0.184 nan 8.360 nan 0.000 0.415 90 R N 1.171 121.257 120.500 -0.690 0.000 2.738 90 R HA 0.430 4.770 4.340 0.000 0.000 0.268 90 R C 0.309 176.339 176.300 -0.450 0.000 1.062 90 R CA -0.252 55.295 56.100 -0.921 0.000 1.158 90 R CB 0.353 29.792 30.300 -1.435 0.000 1.046 90 R HN 0.476 nan 8.270 nan 0.000 0.493 91 G N 0.672 109.287 108.800 -0.308 0.000 2.531 91 G HA2 0.361 4.321 3.960 0.000 0.000 0.313 91 G HA3 0.361 4.321 3.960 0.000 0.000 0.313 91 G C -1.942 172.877 174.900 -0.134 0.000 1.238 91 G CA -1.673 43.332 45.100 -0.158 0.000 0.994 91 G HN 0.469 nan 8.290 nan 0.000 0.493 92 P HA 0.007 nan 4.420 nan 0.000 0.222 92 P C 1.184 178.464 177.300 -0.035 0.000 1.147 92 P CA 0.967 64.040 63.100 -0.043 0.000 0.790 92 P CB 0.290 31.987 31.700 -0.005 0.000 0.780 93 K N -0.588 119.797 120.400 -0.024 0.000 2.410 93 K HA 0.386 4.706 4.320 0.000 0.000 0.200 93 K C 1.124 177.722 176.600 -0.005 0.000 1.023 93 K CA 0.447 56.728 56.287 -0.009 0.000 1.149 93 K CB 0.204 32.704 32.500 -0.000 0.000 0.859 93 K HN 0.182 nan 8.250 nan 0.000 0.514 94 G N 0.820 109.591 108.800 -0.048 0.000 2.396 94 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 94 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 94 G C -0.157 174.685 174.900 -0.098 0.000 1.248 94 G CA -0.816 44.266 45.100 -0.031 0.000 1.033 94 G HN 0.061 nan 8.290 nan 0.000 0.502 95 F N 1.468 121.451 119.950 0.054 0.000 2.789 95 F HA 0.277 4.805 4.527 0.000 0.000 0.300 95 F C 1.652 177.555 175.800 0.172 0.000 1.132 95 F CA 0.399 58.443 58.000 0.074 0.000 1.404 95 F CB 0.364 39.388 39.000 0.040 0.000 1.114 95 F HN 0.358 nan 8.300 nan 0.000 0.584 96 N N 0.676 119.547 118.700 0.285 0.000 2.422 96 N HA -0.073 4.668 4.740 0.000 0.000 0.264 96 N C 1.055 176.725 175.510 0.268 0.000 1.063 96 N CA -0.032 53.176 53.050 0.262 0.000 0.959 96 N CB 0.553 39.134 38.487 0.157 0.000 1.087 96 N HN 0.124 nan 8.380 nan 0.000 0.483 97 F N 5.359 125.386 119.950 0.128 0.000 2.087 97 F HA -0.238 4.289 4.527 0.000 0.000 0.299 97 F C 1.686 177.387 175.800 -0.165 0.000 1.100 97 F CA 1.759 59.608 58.000 -0.252 0.000 1.226 97 F CB -0.057 38.661 39.000 -0.470 0.000 0.983 97 F HN 0.576 nan 8.300 nan 0.000 0.479 98 N N 0.191 118.851 118.700 -0.065 0.000 2.396 98 N HA -0.139 4.601 4.740 0.000 0.000 0.180 98 N C 1.165 176.585 175.510 -0.150 0.000 1.028 98 N CA 1.246 54.206 53.050 -0.151 0.000 0.893 98 N CB -0.461 38.033 38.487 0.011 0.000 0.967 98 N HN 0.411 nan 8.380 nan 0.000 0.440 99 D N 0.550 120.904 120.400 -0.077 0.000 2.317 99 D HA 0.008 4.648 4.640 0.000 0.000 0.211 99 D C 0.888 177.142 176.300 -0.076 0.000 0.966 99 D CA 0.593 54.561 54.000 -0.054 0.000 0.876 99 D CB -0.024 40.777 40.800 0.002 0.000 0.927 99 D HN 0.232 nan 8.370 nan 0.000 0.519 100 N N 0.228 118.852 118.700 -0.127 0.000 2.205 100 N HA 0.045 4.785 4.740 0.000 0.000 0.201 100 N C 0.210 175.671 175.510 -0.082 0.000 1.128 100 N CA 0.094 53.110 53.050 -0.056 0.000 0.867 100 N CB 2.092 40.588 38.487 0.015 0.000 0.996 100 N HN 0.095 nan 8.380 nan 0.000 0.503 101 V N -1.899 117.842 119.914 -0.287 0.000 3.160 101 V HA 0.737 4.858 4.120 0.000 0.000 0.310 101 V C -0.470 175.460 176.094 -0.274 0.000 1.181 101 V CA -0.782 61.321 62.300 -0.328 0.000 1.047 101 V CB 1.627 33.042 31.823 -0.680 0.000 1.068 101 V HN 0.074 nan 8.190 nan 0.000 0.441 102 T N -0.292 114.108 114.554 -0.256 0.000 2.890 102 T HA 0.697 5.047 4.350 0.000 0.000 0.295 102 T C -3.012 171.495 174.700 -0.323 0.000 0.993 102 T CA -1.769 60.208 62.100 -0.206 0.000 0.979 102 T CB 1.257 70.106 68.868 -0.033 0.000 0.967 102 T HN 0.683 nan 8.240 nan 0.000 0.441 103 P HA 0.382 nan 4.420 nan 0.000 0.272 103 P C -0.643 176.511 177.300 -0.243 0.000 1.223 103 P CA -0.530 62.423 63.100 -0.245 0.000 0.784 103 P CB 0.290 31.916 31.700 -0.124 0.000 0.923 104 F N 1.069 121.027 119.950 0.014 0.000 2.370 104 F HA 0.400 4.928 4.527 0.001 0.000 0.324 104 F C 1.255 176.955 175.800 -0.167 0.000 1.116 104 F CA -0.140 57.835 58.000 -0.041 0.000 1.123 104 F CB 0.632 39.560 39.000 -0.119 0.000 1.238 104 F HN 0.090 nan 8.300 nan 0.000 0.536 105 K N 1.453 121.895 120.400 0.070 0.000 2.221 105 K HA 0.351 4.671 4.320 0.000 0.000 0.258 105 K C -1.398 175.137 176.600 -0.108 0.000 0.944 105 K CA -0.702 55.531 56.287 -0.091 0.000 0.823 105 K CB 0.759 33.252 32.500 -0.012 0.000 1.113 105 K HN 0.413 nan 8.250 nan 0.000 0.431 106 Y N 1.573 121.865 120.300 -0.014 0.000 2.620 106 Y HA 0.048 4.599 4.550 0.000 0.000 0.330 106 Y C 0.943 176.837 175.900 -0.011 0.000 1.186 106 Y CA 0.075 58.152 58.100 -0.038 0.000 1.467 106 Y CB 0.281 38.704 38.460 -0.061 0.000 1.262 106 Y HN 0.595 nan 8.280 nan 0.000 0.550 107 A N 2.622 125.539 122.820 0.160 0.000 2.448 107 A HA 0.433 4.753 4.320 0.000 0.000 0.239 107 A C 1.464 179.115 177.584 0.112 0.000 1.080 107 A CA 0.067 52.166 52.037 0.104 0.000 0.779 107 A CB -0.093 18.953 19.000 0.077 0.000 1.026 107 A HN 1.013 nan 8.150 nan 0.000 0.499 108 A N 0.953 123.827 122.820 0.090 0.000 1.933 108 A HA 0.399 4.720 4.320 0.000 0.000 0.218 108 A C 1.297 178.950 177.584 0.116 0.000 1.175 108 A CA 2.128 54.217 52.037 0.087 0.000 0.628 108 A CB -0.601 18.440 19.000 0.067 0.000 0.814 108 A HN 2.252 nan 8.150 nan 0.000 0.444 109 G N -3.546 105.338 108.800 0.139 0.000 2.489 109 G HA2 0.652 4.612 3.960 0.000 0.000 0.305 109 G HA3 0.652 4.612 3.960 0.000 0.000 0.305 109 G C -1.303 173.737 174.900 0.234 0.000 1.311 109 G CA 0.072 45.312 45.100 0.232 0.000 0.813 109 G HN 1.234 nan 8.290 nan 0.000 0.480 110 A N -1.106 121.888 122.820 0.291 0.000 2.572 110 A HA 0.981 5.301 4.320 0.000 0.000 0.295 110 A C -0.610 177.030 177.584 0.093 0.000 1.072 110 A CA 0.062 52.219 52.037 0.199 0.000 0.691 110 A CB 1.891 21.064 19.000 0.288 0.000 1.291 110 A HN 1.951 nan 8.150 nan 0.000 0.404 111 K N -0.060 120.376 120.400 0.059 0.000 2.502 111 K HA 0.901 5.221 4.320 0.000 0.000 0.257 111 K C -0.110 176.503 176.600 0.023 0.000 0.938 111 K CA -0.248 56.053 56.287 0.022 0.000 0.819 111 K CB 0.855 33.365 32.500 0.017 0.000 1.333 111 K HN 2.415 nan 8.250 nan 0.000 0.434 112 A N 0.177 123.002 122.820 0.009 0.000 2.603 112 A HA 0.435 4.755 4.320 0.000 0.000 0.235 112 A C 1.624 179.216 177.584 0.012 0.000 1.035 112 A CA 1.299 53.342 52.037 0.010 0.000 0.755 112 A CB -1.417 17.582 19.000 -0.001 0.000 0.954 112 A HN 2.561 nan 8.150 nan 0.000 0.511 113 G N 1.094 109.903 108.800 0.015 0.000 2.268 113 G HA2 -0.265 3.696 3.960 0.000 0.000 0.240 113 G HA3 -0.265 3.696 3.960 0.000 0.000 0.240 113 G C 0.263 175.171 174.900 0.014 0.000 1.010 113 G CA 0.642 45.749 45.100 0.012 0.000 0.618 113 G HN 1.580 nan 8.290 nan 0.000 0.516 114 E N 1.120 121.330 120.200 0.018 0.000 2.390 114 E HA 0.531 4.881 4.350 0.000 0.000 0.261 114 E C 0.165 176.770 176.600 0.009 0.000 1.076 114 E CA -0.525 55.883 56.400 0.014 0.000 0.905 114 E CB 0.619 30.331 29.700 0.019 0.000 0.984 114 E HN 0.448 nan 8.360 nan 0.000 0.427 115 R N 1.790 122.288 120.500 -0.002 0.000 2.368 115 R HA 0.355 4.695 4.340 0.000 0.000 0.302 115 R C -0.293 175.985 176.300 -0.036 0.000 1.002 115 R CA -0.667 55.426 56.100 -0.011 0.000 0.929 115 R CB 0.650 30.944 30.300 -0.010 0.000 1.073 115 R HN 0.574 nan 8.270 nan 0.000 0.464 116 I N -0.888 119.648 120.570 -0.057 0.000 3.170 116 I HA 0.549 4.719 4.170 0.000 0.000 0.312 116 I C -0.820 175.216 176.117 -0.135 0.000 1.085 116 I CA -1.002 60.225 61.300 -0.121 0.000 0.999 116 I CB 1.492 39.376 38.000 -0.194 0.000 1.233 116 I HN 0.471 nan 8.210 nan 0.000 0.467 117 K N 1.450 121.738 120.400 -0.188 0.000 2.427 117 K HA 0.794 5.115 4.320 0.000 0.000 0.252 117 K C -1.845 174.612 176.600 -0.238 0.000 0.931 117 K CA -0.821 55.364 56.287 -0.169 0.000 0.793 117 K CB 2.266 34.685 32.500 -0.135 0.000 1.211 117 K HN 0.480 nan 8.250 nan 0.000 0.426 118 V N 4.612 124.408 119.914 -0.197 0.000 2.370 118 V HA 0.396 4.516 4.120 0.000 0.000 0.283 118 V C -0.272 175.746 176.094 -0.128 0.000 1.023 118 V CA -0.690 61.485 62.300 -0.209 0.000 0.857 118 V CB 0.824 32.521 31.823 -0.211 0.000 0.985 118 V HN 0.698 nan 8.190 nan 0.000 0.443 119 I N 4.369 124.866 120.570 -0.121 0.000 2.406 119 I HA 0.881 5.051 4.170 0.000 0.000 0.290 119 I C 0.645 176.738 176.117 -0.041 0.000 0.999 119 I CA -0.053 61.216 61.300 -0.052 0.000 1.124 119 I CB 1.736 39.724 38.000 -0.021 0.000 1.289 119 I HN 0.799 nan 8.210 nan 0.000 0.441 120 G N 4.280 113.025 108.800 -0.091 0.000 2.427 120 G HA2 0.376 4.336 3.960 0.000 0.000 0.306 120 G HA3 0.376 4.336 3.960 0.000 0.000 0.306 120 G C -2.085 172.670 174.900 -0.242 0.000 1.280 120 G CA -0.484 44.535 45.100 -0.134 0.000 0.837 120 G HN 0.271 nan 8.290 nan 0.000 0.482 121 Y N 1.234 121.660 120.300 0.210 0.000 2.944 121 Y HA 0.397 4.948 4.550 0.001 0.000 0.335 121 Y C -1.628 174.356 175.900 0.140 0.000 1.075 121 Y CA -2.025 56.222 58.100 0.245 0.000 1.240 121 Y CB 2.001 40.643 38.460 0.302 0.000 1.167 121 Y HN 0.245 nan 8.280 nan 0.000 0.555 122 P HA -0.093 nan 4.420 nan 0.000 0.221 122 P C -0.451 176.734 177.300 -0.192 0.000 1.150 122 P CA 1.275 64.240 63.100 -0.225 0.000 0.800 122 P CB 0.212 31.550 31.700 -0.603 0.000 0.787 123 H N 0.509 119.740 119.070 0.267 0.000 2.705 123 H HA 0.145 4.702 4.556 0.000 0.000 0.291 123 H C -1.261 174.318 175.328 0.418 0.000 1.085 123 H CA -2.011 54.274 56.048 0.395 0.000 1.357 123 H CB 0.477 30.479 29.762 0.399 0.000 1.419 123 H HN 0.085 nan 8.280 nan 0.000 0.462 124 P HA -0.195 nan 4.420 nan 0.000 0.225 124 P C 0.124 177.640 177.300 0.360 0.000 1.148 124 P CA 1.547 64.786 63.100 0.232 0.000 0.779 124 P CB 0.193 31.887 31.700 -0.010 0.000 0.780 125 Y N -2.541 117.835 120.300 0.127 0.000 3.208 125 Y HA 0.491 5.041 4.550 0.000 0.000 0.205 125 Y C 0.669 176.609 175.900 0.065 0.000 0.923 125 Y CA -1.097 57.050 58.100 0.078 0.000 1.596 125 Y CB -0.435 38.065 38.460 0.067 0.000 1.478 125 Y HN -0.379 nan 8.280 nan 0.000 0.409 126 K N 1.639 121.762 120.400 -0.462 0.000 2.102 126 K HA 0.205 4.525 4.320 0.000 0.000 0.244 126 K C -0.094 176.454 176.600 -0.087 0.000 1.021 126 K CA -0.155 55.847 56.287 -0.474 0.000 0.913 126 K CB 0.031 31.957 32.500 -0.957 0.000 1.062 126 K HN 0.381 nan 8.250 nan 0.000 0.485 127 N N 0.674 119.345 118.700 -0.048 0.000 2.714 127 N HA -0.231 4.510 4.740 0.000 0.000 0.252 127 N C -0.886 174.756 175.510 0.220 0.000 1.014 127 N CA 0.645 53.776 53.050 0.135 0.000 0.735 127 N CB -0.949 37.708 38.487 0.283 0.000 0.924 127 N HN 0.511 nan 8.380 nan 0.000 0.540 128 K N 0.581 121.034 120.400 0.089 0.000 2.472 128 K HA -0.089 4.231 4.320 0.000 0.000 0.280 128 K C 0.002 176.657 176.600 0.092 0.000 1.028 128 K CA -0.002 56.286 56.287 0.002 0.000 1.045 128 K CB 0.100 32.483 32.500 -0.196 0.000 0.902 128 K HN 0.192 nan 8.250 nan 0.000 0.478 129 Y N -0.050 120.319 120.300 0.114 0.000 4.079 129 Y HA -0.215 4.335 4.550 0.000 0.000 0.223 129 Y C -0.475 175.608 175.900 0.304 0.000 1.155 129 Y CA 0.111 58.216 58.100 0.008 0.000 1.805 129 Y CB -2.376 36.026 38.460 -0.096 0.000 1.571 129 Y HN 0.335 nan 8.280 nan 0.000 0.654 130 V N 1.759 122.000 119.914 0.545 0.000 2.406 130 V HA 0.294 4.414 4.120 0.000 0.000 0.272 130 V C 0.429 176.757 176.094 0.389 0.000 1.043 130 V CA -0.874 61.654 62.300 0.379 0.000 0.915 130 V CB 1.480 33.460 31.823 0.262 0.000 0.988 130 V HN 0.164 nan 8.190 nan 0.000 0.466 131 L N 6.783 128.061 121.223 0.092 0.000 2.349 131 L HA 0.473 4.813 4.340 0.000 0.000 0.275 131 L C -0.765 175.930 176.870 -0.292 0.000 1.115 131 L CA 0.445 55.136 54.840 -0.249 0.000 0.820 131 L CB 0.421 42.291 42.059 -0.314 0.000 1.135 131 L HN 0.533 nan 8.230 nan 0.000 0.445 132 Y N 2.413 122.620 120.300 -0.155 0.000 2.562 132 Y HA 0.535 5.085 4.550 0.000 0.000 0.343 132 Y C -0.317 175.533 175.900 -0.084 0.000 1.025 132 Y CA -0.753 57.297 58.100 -0.084 0.000 1.082 132 Y CB 1.723 40.171 38.460 -0.019 0.000 1.264 132 Y HN 0.548 nan 8.280 nan 0.000 0.478 133 E N 1.034 121.307 120.200 0.122 0.000 2.199 133 E HA 0.507 4.857 4.350 0.000 0.000 0.265 133 E C -1.574 175.069 176.600 0.072 0.000 0.882 133 E CA -0.518 55.927 56.400 0.075 0.000 0.759 133 E CB 1.529 31.279 29.700 0.083 0.000 1.148 133 E HN 0.475 nan 8.360 nan 0.000 0.412 134 S N 3.066 118.782 115.700 0.027 0.000 2.561 134 S HA 0.484 4.954 4.470 0.000 0.000 0.303 134 S C -0.795 173.805 174.600 -0.001 0.000 1.110 134 S CA -0.521 57.697 58.200 0.029 0.000 1.034 134 S CB 1.185 64.404 63.200 0.031 0.000 1.010 134 S HN 0.567 nan 8.310 nan 0.000 0.482 135 T N 1.531 116.092 114.554 0.011 0.000 2.940 135 T HA 0.957 5.307 4.350 0.000 0.000 0.288 135 T C 0.326 175.035 174.700 0.015 0.000 1.033 135 T CA -0.424 61.673 62.100 -0.005 0.000 1.033 135 T CB 1.436 70.301 68.868 -0.004 0.000 1.079 135 T HN 1.181 nan 8.240 nan 0.000 0.496 136 G N 0.941 109.747 108.800 0.010 0.000 2.356 136 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 136 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 136 G C -3.484 171.435 174.900 0.031 0.000 1.423 136 G CA -1.068 44.050 45.100 0.030 0.000 0.806 136 G HN 0.702 nan 8.290 nan 0.000 0.527 137 P HA 0.463 nan 4.420 nan 0.000 0.281 137 P C 0.022 177.364 177.300 0.069 0.000 1.249 137 P CA -0.318 62.804 63.100 0.036 0.000 0.810 137 P CB 1.779 33.492 31.700 0.021 0.000 1.008 138 V N 3.927 123.882 119.914 0.067 0.000 2.637 138 V HA -0.001 4.119 4.120 0.000 0.000 0.296 138 V C 1.776 177.896 176.094 0.043 0.000 1.046 138 V CA 0.324 62.681 62.300 0.093 0.000 1.066 138 V CB 0.407 32.280 31.823 0.084 0.000 0.968 138 V HN 0.544 nan 8.190 nan 0.000 0.483 139 M N 2.623 122.236 119.600 0.021 0.000 2.556 139 M HA 0.182 4.662 4.480 0.000 0.000 0.264 139 M C 0.690 176.981 176.300 -0.015 0.000 1.163 139 M CA 0.732 56.022 55.300 -0.018 0.000 1.186 139 M CB -0.124 32.435 32.600 -0.067 0.000 1.321 139 M HN 0.853 nan 8.290 nan 0.000 0.485 140 S N -0.695 114.999 115.700 -0.009 0.000 2.565 140 S HA 0.699 5.170 4.470 0.000 0.000 0.269 140 S C -1.068 173.524 174.600 -0.012 0.000 1.153 140 S CA -0.908 57.284 58.200 -0.014 0.000 0.835 140 S CB 2.344 65.534 63.200 -0.016 0.000 1.122 140 S HN -0.077 nan 8.310 nan 0.000 0.462 141 V N 1.475 121.355 119.914 -0.057 0.000 2.488 141 V HA 0.766 4.886 4.120 0.000 0.000 0.293 141 V C -1.107 174.883 176.094 -0.174 0.000 1.027 141 V CA -0.244 61.970 62.300 -0.143 0.000 0.862 141 V CB 1.276 32.948 31.823 -0.252 0.000 1.008 141 V HN 1.005 nan 8.190 nan 0.000 0.428 142 E N 3.470 123.585 120.200 -0.142 0.000 2.302 142 E HA 0.627 4.977 4.350 0.000 0.000 0.263 142 E C 0.468 177.021 176.600 -0.080 0.000 0.897 142 E CA 0.733 57.072 56.400 -0.100 0.000 0.809 142 E CB 1.456 31.132 29.700 -0.040 0.000 1.270 142 E HN 0.973 nan 8.360 nan 0.000 0.410 143 G N 3.497 112.240 108.800 -0.095 0.000 2.629 143 G HA2 -0.380 3.580 3.960 0.000 0.000 0.313 143 G HA3 -0.380 3.580 3.960 0.000 0.000 0.313 143 G C 0.857 175.774 174.900 0.028 0.000 1.217 143 G CA 0.748 45.834 45.100 -0.024 0.000 0.994 143 G HN 1.248 nan 8.290 nan 0.000 0.549 144 S N -0.482 115.263 115.700 0.074 0.000 2.614 144 S HA 0.574 5.044 4.470 0.000 0.000 0.230 144 S C 0.606 175.286 174.600 0.133 0.000 0.952 144 S CA 1.092 59.364 58.200 0.121 0.000 0.949 144 S CB 0.416 63.660 63.200 0.072 0.000 0.786 144 S HN 1.690 nan 8.310 nan 0.000 0.478 145 S N 1.262 117.032 115.700 0.118 0.000 2.449 145 S HA 0.687 5.157 4.470 0.000 0.000 0.310 145 S C -0.747 173.940 174.600 0.146 0.000 1.096 145 S CA -0.839 57.456 58.200 0.160 0.000 1.095 145 S CB 0.859 64.140 63.200 0.136 0.000 1.007 145 S HN 0.545 nan 8.310 nan 0.000 0.474 146 I N 5.520 126.224 120.570 0.224 0.000 2.436 146 I HA 0.644 4.814 4.170 0.000 0.000 0.289 146 I C -1.479 174.725 176.117 0.146 0.000 1.010 146 I CA -0.718 60.715 61.300 0.223 0.000 1.098 146 I CB 1.578 39.792 38.000 0.357 0.000 1.266 146 I HN 0.470 nan 8.210 nan 0.000 0.434 147 V N 8.084 128.010 119.914 0.019 0.000 2.555 147 V HA 0.558 4.678 4.120 0.000 0.000 0.302 147 V C -1.144 174.831 176.094 -0.198 0.000 1.038 147 V CA -0.488 61.636 62.300 -0.292 0.000 0.887 147 V CB 1.512 33.174 31.823 -0.267 0.000 0.991 147 V HN 0.684 nan 8.190 nan 0.000 0.434 148 Y N 0.883 121.079 120.300 -0.174 0.000 2.544 148 Y HA 0.672 5.222 4.550 -0.000 0.000 0.342 148 Y C -0.115 175.701 175.900 -0.140 0.000 1.062 148 Y CA -1.208 56.823 58.100 -0.114 0.000 1.023 148 Y CB 1.912 40.334 38.460 -0.063 0.000 1.308 148 Y HN 0.377 nan 8.280 nan 0.000 0.457 149 S N 1.956 117.668 115.700 0.019 0.000 3.170 149 S HA 0.797 5.268 4.470 0.000 0.000 0.257 149 S C -0.691 173.944 174.600 0.058 0.000 1.284 149 S CA 0.050 58.238 58.200 -0.021 0.000 0.973 149 S CB -1.190 61.992 63.200 -0.030 0.000 1.330 149 S HN 1.018 nan 8.310 nan 0.000 0.493 150 A N 3.206 126.087 122.820 0.102 0.000 2.422 150 A HA 0.546 4.866 4.320 0.000 0.000 0.302 150 A C -0.773 176.859 177.584 0.082 0.000 1.041 150 A CA -0.768 51.335 52.037 0.110 0.000 0.708 150 A CB 0.657 19.736 19.000 0.132 0.000 1.257 150 A HN 0.891 nan 8.150 nan 0.000 0.414 151 H N 1.462 120.530 119.070 -0.002 0.000 2.929 151 H HA 0.481 5.037 4.556 0.000 0.000 0.317 151 H C 0.526 175.824 175.328 -0.050 0.000 1.031 151 H CA 1.717 57.753 56.048 -0.019 0.000 1.466 151 H CB 0.598 30.350 29.762 -0.017 0.000 1.482 151 H HN 0.804 nan 8.280 nan 0.000 0.561 152 T N 2.512 116.808 114.554 -0.429 0.000 2.896 152 T HA 0.500 4.850 4.350 0.000 0.000 0.297 152 T C -0.694 173.812 174.700 -0.323 0.000 1.108 152 T CA -1.191 60.733 62.100 -0.294 0.000 1.004 152 T CB 2.425 71.113 68.868 -0.300 0.000 1.159 152 T HN 0.557 nan 8.240 nan 0.000 0.499 153 E N 0.418 120.515 120.200 -0.172 0.000 2.428 153 E HA 0.414 4.764 4.350 0.000 0.000 0.259 153 E C 1.272 177.868 176.600 -0.008 0.000 0.930 153 E CA -0.553 55.790 56.400 -0.096 0.000 0.823 153 E CB 1.680 31.332 29.700 -0.080 0.000 1.403 153 E HN 0.746 nan 8.360 nan 0.000 0.415 154 S N -0.557 115.151 115.700 0.014 0.000 2.399 154 S HA -0.097 4.373 4.470 0.000 0.000 0.231 154 S C 1.726 176.409 174.600 0.138 0.000 1.022 154 S CA 1.322 59.566 58.200 0.073 0.000 0.983 154 S CB -0.510 62.710 63.200 0.033 0.000 0.803 154 S HN 0.627 nan 8.310 nan 0.000 0.480 155 G N 1.279 110.150 108.800 0.118 0.000 2.598 155 G HA2 -0.072 3.889 3.960 0.000 0.000 0.215 155 G HA3 -0.072 3.889 3.960 0.000 0.000 0.215 155 G C 1.201 176.231 174.900 0.217 0.000 1.131 155 G CA 0.397 45.614 45.100 0.194 0.000 0.785 155 G HN 0.661 nan 8.290 nan 0.000 0.539 156 N N 0.400 119.187 118.700 0.145 0.000 2.573 156 N HA 0.003 4.744 4.740 0.000 0.000 0.187 156 N C 0.694 176.407 175.510 0.339 0.000 1.107 156 N CA -0.045 53.084 53.050 0.132 0.000 0.918 156 N CB 0.085 38.496 38.487 -0.126 0.000 0.966 156 N HN 0.061 nan 8.380 nan 0.000 0.448 157 S N -0.153 115.776 115.700 0.382 0.000 2.626 157 S HA 0.158 4.629 4.470 0.000 0.000 0.303 157 S C 1.401 176.171 174.600 0.285 0.000 1.256 157 S CA 0.757 59.194 58.200 0.393 0.000 1.069 157 S CB 0.303 63.727 63.200 0.375 0.000 0.807 157 S HN 0.609 nan 8.310 nan 0.000 0.500 158 G N 2.942 111.921 108.800 0.298 0.000 2.176 158 G HA2 -0.265 3.696 3.960 0.000 0.000 0.253 158 G HA3 -0.265 3.696 3.960 0.000 0.000 0.253 158 G C 0.202 175.379 174.900 0.461 0.000 0.979 158 G CA 0.076 45.344 45.100 0.280 0.000 0.641 158 G HN 0.737 nan 8.290 nan 0.000 0.530 159 S N 2.986 118.939 115.700 0.422 0.000 2.562 159 S HA 0.461 4.931 4.470 0.000 0.000 0.281 159 S C -1.587 173.181 174.600 0.279 0.000 1.333 159 S CA -0.264 58.138 58.200 0.335 0.000 1.052 159 S CB 1.382 64.665 63.200 0.139 0.000 0.884 159 S HN 0.425 nan 8.310 nan 0.000 0.506 160 P HA 0.185 nan 4.420 nan 0.000 0.275 160 P C -1.068 175.996 177.300 -0.393 0.000 1.228 160 P CA -0.334 62.395 63.100 -0.619 0.000 0.786 160 P CB 0.486 31.522 31.700 -1.106 0.000 0.927 161 V N 4.415 124.102 119.914 -0.378 0.000 2.357 161 V HA 0.335 4.456 4.120 0.000 0.000 0.284 161 V C 0.481 176.336 176.094 -0.398 0.000 1.018 161 V CA -0.478 61.584 62.300 -0.397 0.000 0.841 161 V CB 0.894 32.445 31.823 -0.453 0.000 0.991 161 V HN 0.366 nan 8.190 nan 0.000 0.437 162 L N 4.542 125.522 121.223 -0.405 0.000 2.334 162 L HA 0.601 4.941 4.340 0.000 0.000 0.273 162 L C 0.338 177.069 176.870 -0.232 0.000 1.013 162 L CA -0.829 53.792 54.840 -0.366 0.000 0.816 162 L CB 1.943 43.721 42.059 -0.468 0.000 1.278 162 L HN 0.771 nan 8.230 nan 0.000 0.431 163 N N -0.193 118.413 118.700 -0.156 0.000 2.328 163 N HA -0.002 4.738 4.740 0.000 0.000 0.277 163 N C 0.885 176.344 175.510 -0.085 0.000 1.286 163 N CA 0.001 52.996 53.050 -0.093 0.000 0.949 163 N CB 0.126 38.590 38.487 -0.039 0.000 1.136 163 N HN 0.608 nan 8.380 nan 0.000 0.550 164 S N -1.921 113.749 115.700 -0.049 0.000 2.474 164 S HA -0.036 4.434 4.470 0.000 0.000 0.235 164 S C 0.564 175.149 174.600 -0.025 0.000 0.997 164 S CA 0.398 58.575 58.200 -0.038 0.000 0.949 164 S CB -0.495 62.693 63.200 -0.020 0.000 0.766 164 S HN 0.580 nan 8.310 nan 0.000 0.517 165 N N 2.255 120.946 118.700 -0.016 0.000 2.251 165 N HA 0.198 4.938 4.740 0.000 0.000 0.217 165 N C -0.516 175.015 175.510 0.035 0.000 1.124 165 N CA -0.032 53.025 53.050 0.011 0.000 0.843 165 N CB -0.208 38.287 38.487 0.014 0.000 1.024 165 N HN 0.319 nan 8.380 nan 0.000 0.501 166 N N 0.891 119.578 118.700 -0.021 0.000 2.735 166 N HA -0.190 4.550 4.740 0.000 0.000 0.248 166 N C -0.758 174.748 175.510 -0.006 0.000 1.083 166 N CA 0.933 53.951 53.050 -0.054 0.000 0.703 166 N CB -1.195 37.322 38.487 0.049 0.000 1.005 166 N HN 0.559 nan 8.380 nan 0.000 0.550 167 E N 0.046 120.219 120.200 -0.044 0.000 2.248 167 E HA 0.425 4.775 4.350 0.000 0.000 0.272 167 E C 0.075 176.599 176.600 -0.127 0.000 1.008 167 E CA -0.960 55.422 56.400 -0.029 0.000 0.856 167 E CB 1.333 31.041 29.700 0.015 0.000 1.120 167 E HN 0.061 nan 8.360 nan 0.000 0.397 168 L N 3.359 124.513 121.223 -0.114 0.000 2.361 168 L HA 0.049 4.389 4.340 0.000 0.000 0.278 168 L C 0.394 177.296 176.870 0.055 0.000 1.113 168 L CA 0.337 55.094 54.840 -0.139 0.000 0.849 168 L CB 1.077 43.054 42.059 -0.136 0.000 1.155 168 L HN 0.579 nan 8.230 nan 0.000 0.452 169 V N 1.950 121.869 119.914 0.008 0.000 3.645 169 V HA 0.772 4.892 4.120 0.000 0.000 0.275 169 V C 0.596 176.703 176.094 0.021 0.000 1.356 169 V CA 0.608 62.930 62.300 0.037 0.000 1.051 169 V CB -0.176 31.665 31.823 0.031 0.000 0.828 169 V HN 0.855 nan 8.190 nan 0.000 0.441 170 G N -0.285 108.550 108.800 0.058 0.000 2.506 170 G HA2 0.577 4.537 3.960 0.000 0.000 0.292 170 G HA3 0.577 4.537 3.960 0.000 0.000 0.292 170 G C -2.071 172.884 174.900 0.093 0.000 1.425 170 G CA -0.276 44.780 45.100 -0.073 0.000 0.788 170 G HN 0.379 nan 8.290 nan 0.000 0.490 171 I N 0.360 120.983 120.570 0.089 0.000 2.436 171 I HA 0.542 4.712 4.170 0.000 0.000 0.289 171 I C -0.167 176.184 176.117 0.390 0.000 1.010 171 I CA -0.968 60.571 61.300 0.398 0.000 1.098 171 I CB 1.551 39.924 38.000 0.622 0.000 1.266 171 I HN 0.736 nan 8.210 nan 0.000 0.434 172 H N 6.780 126.035 119.070 0.308 0.000 2.815 172 H HA 0.168 4.724 4.556 -0.000 0.000 0.350 172 H C -0.139 175.404 175.328 0.360 0.000 1.080 172 H CA 0.739 56.973 56.048 0.311 0.000 1.433 172 H CB 0.708 30.615 29.762 0.241 0.000 1.432 172 H HN 0.539 nan 8.280 nan 0.000 0.592 173 F N 1.624 121.374 119.950 -0.333 0.000 2.856 173 F HA 0.676 5.203 4.527 -0.000 0.000 0.338 173 F C -0.331 175.358 175.800 -0.184 0.000 1.005 173 F CA 0.238 58.185 58.000 -0.088 0.000 1.155 173 F CB 0.233 39.275 39.000 0.069 0.000 1.010 173 F HN 0.600 nan 8.300 nan 0.000 0.587 174 A N 0.641 122.857 122.820 -1.007 0.000 2.610 174 A HA 0.770 5.090 4.320 0.000 0.000 0.291 174 A C -0.916 176.520 177.584 -0.247 0.000 1.086 174 A CA -0.034 51.725 52.037 -0.463 0.000 0.677 174 A CB 0.844 19.595 19.000 -0.415 0.000 1.278 174 A HN 0.710 nan 8.150 nan 0.000 0.414 175 S N 0.269 115.963 115.700 -0.010 0.000 2.618 175 S HA 0.721 5.191 4.470 0.000 0.000 0.277 175 S C -1.251 173.396 174.600 0.078 0.000 1.138 175 S CA -0.790 57.447 58.200 0.060 0.000 0.844 175 S CB 1.505 64.722 63.200 0.027 0.000 1.127 175 S HN 0.572 nan 8.310 nan 0.000 0.474 176 D N 0.979 121.435 120.400 0.093 0.000 2.368 176 D HA 0.282 4.923 4.640 0.000 0.000 0.240 176 D C 0.182 176.487 176.300 0.008 0.000 1.169 176 D CA -0.198 53.846 54.000 0.074 0.000 0.906 176 D CB 0.742 41.574 40.800 0.053 0.000 1.187 176 D HN 0.433 nan 8.370 nan 0.000 0.435 177 V N 2.652 122.569 119.914 0.005 0.000 2.673 177 V HA -0.063 4.057 4.120 0.000 0.000 0.303 177 V C 0.742 176.835 176.094 -0.002 0.000 1.046 177 V CA 0.090 62.387 62.300 -0.004 0.000 1.126 177 V CB -0.375 31.447 31.823 -0.002 0.000 0.934 177 V HN 0.615 nan 8.190 nan 0.000 0.487 184 N N 0.111 118.697 118.700 -0.191 0.000 2.443 184 N HA 0.732 5.473 4.740 0.000 0.000 0.293 184 N C -1.339 173.834 175.510 -0.561 0.000 1.159 184 N CA 0.021 52.827 53.050 -0.408 0.000 0.904 184 N CB 1.983 40.154 38.487 -0.527 0.000 1.214 184 N HN 0.285 nan 8.380 nan 0.000 0.513 185 A N 0.846 123.184 122.820 -0.803 0.000 2.401 185 A HA 0.718 5.038 4.320 0.000 0.000 0.310 185 A C -1.721 175.051 177.584 -1.354 0.000 1.075 185 A CA -0.520 51.061 52.037 -0.762 0.000 0.746 185 A CB 0.731 19.563 19.000 -0.281 0.000 1.277 185 A HN 0.603 nan 8.150 nan 0.000 0.425 186 Y N 0.413 120.235 120.300 -0.797 0.000 2.341 186 Y HA 0.600 5.150 4.550 0.000 0.000 0.338 186 Y C 0.857 176.277 175.900 -0.801 0.000 0.965 186 Y CA -0.263 57.335 58.100 -0.836 0.000 1.108 186 Y CB 2.426 40.312 38.460 -0.956 0.000 1.180 186 Y HN 0.880 nan 8.280 nan 0.000 0.458 187 G N 1.213 110.008 108.800 -0.008 0.000 2.498 187 G HA2 0.570 4.530 3.960 0.000 0.000 0.312 187 G HA3 0.570 4.530 3.960 0.000 0.000 0.312 187 G C -1.520 173.660 174.900 0.466 0.000 1.230 187 G CA -0.905 44.418 45.100 0.371 0.000 0.968 187 G HN 0.415 nan 8.290 nan 0.000 0.481 188 V N 1.194 121.328 119.914 0.366 0.000 2.488 188 V HA 0.183 4.303 4.120 0.000 0.000 0.277 188 V C -0.366 175.609 176.094 -0.198 0.000 1.046 188 V CA -0.506 61.840 62.300 0.077 0.000 0.986 188 V CB 0.718 32.497 31.823 -0.074 0.000 0.989 188 V HN 0.619 nan 8.190 nan 0.000 0.475 189 Y N 4.905 125.081 120.300 -0.205 0.000 2.304 189 Y HA 0.432 4.983 4.550 0.002 0.000 0.328 189 Y C -0.022 175.689 175.900 -0.316 0.000 1.123 189 Y CA -0.734 57.224 58.100 -0.237 0.000 1.218 189 Y CB 0.875 39.306 38.460 -0.048 0.000 1.207 189 Y HN 0.558 nan 8.280 nan 0.000 0.495 190 F N 4.758 124.442 119.950 -0.442 0.000 2.566 190 F HA 0.145 4.672 4.527 0.000 0.000 0.349 190 F C 0.893 176.551 175.800 -0.236 0.000 1.245 190 F CA -0.655 57.159 58.000 -0.310 0.000 1.169 190 F CB -0.764 38.009 39.000 -0.379 0.000 1.470 190 F HN 0.438 nan 8.300 nan 0.000 0.634 191 T N 0.180 114.807 114.554 0.122 0.000 2.802 191 T HA 0.127 4.477 4.350 0.000 0.000 0.305 191 T C -1.634 173.098 174.700 0.054 0.000 1.053 191 T CA -1.525 60.660 62.100 0.143 0.000 1.058 191 T CB 1.059 70.007 68.868 0.134 0.000 0.988 191 T HN 0.159 nan 8.240 nan 0.000 0.539 192 P HA -0.077 nan 4.420 nan 0.000 0.218 192 P C 1.433 178.764 177.300 0.052 0.000 1.148 192 P CA 1.034 64.150 63.100 0.026 0.000 0.822 192 P CB 0.076 31.799 31.700 0.039 0.000 0.784 193 E N -0.416 119.834 120.200 0.083 0.000 2.077 193 E HA -0.149 4.201 4.350 0.000 0.000 0.193 193 E C 1.908 178.588 176.600 0.132 0.000 0.989 193 E CA 0.953 57.432 56.400 0.132 0.000 0.800 193 E CB -0.442 29.360 29.700 0.171 0.000 0.746 193 E HN 0.152 nan 8.360 nan 0.000 0.452 194 I N 0.718 121.295 120.570 0.012 0.000 2.252 194 I HA -0.246 3.924 4.170 0.000 0.000 0.245 194 I C 2.408 178.566 176.117 0.068 0.000 1.102 194 I CA 0.988 62.198 61.300 -0.149 0.000 1.385 194 I CB -0.195 37.682 38.000 -0.204 0.000 1.064 194 I HN 0.025 nan 8.210 nan 0.000 0.414 195 K N 0.919 121.341 120.400 0.038 0.000 2.063 195 K HA -0.250 4.070 4.320 0.000 0.000 0.208 195 K C 2.193 178.822 176.600 0.048 0.000 1.048 195 K CA 1.420 57.693 56.287 -0.022 0.000 0.928 195 K CB -0.202 32.178 32.500 -0.200 0.000 0.713 195 K HN 0.227 nan 8.250 nan 0.000 0.442 196 K N 0.599 121.046 120.400 0.077 0.000 2.057 196 K HA -0.191 4.129 4.320 0.000 0.000 0.207 196 K C 2.098 178.778 176.600 0.134 0.000 1.049 196 K CA 1.355 57.701 56.287 0.098 0.000 0.931 196 K CB -0.202 32.365 32.500 0.111 0.000 0.714 196 K HN 0.053 nan 8.250 nan 0.000 0.440 197 F N 1.786 121.786 119.950 0.083 0.000 2.095 197 F HA -0.175 4.353 4.527 0.000 0.000 0.298 197 F C 1.780 177.627 175.800 0.079 0.000 1.104 197 F CA 1.469 59.541 58.000 0.121 0.000 1.232 197 F CB -0.279 38.863 39.000 0.238 0.000 0.987 197 F HN -0.030 nan 8.300 nan 0.000 0.475 198 I N 0.529 121.021 120.570 -0.131 0.000 2.179 198 I HA -0.314 3.856 4.170 0.000 0.000 0.242 198 I C 2.741 178.746 176.117 -0.187 0.000 1.088 198 I CA 1.317 62.484 61.300 -0.222 0.000 1.357 198 I CB -1.030 36.972 38.000 0.003 0.000 1.051 198 I HN 0.283 nan 8.210 nan 0.000 0.409 199 A N 0.390 123.166 122.820 -0.073 0.000 1.902 199 A HA -0.234 4.086 4.320 0.000 0.000 0.217 199 A C 2.175 179.712 177.584 -0.079 0.000 1.181 199 A CA 1.721 53.731 52.037 -0.045 0.000 0.623 199 A CB -0.621 18.385 19.000 0.010 0.000 0.818 199 A HN 0.451 nan 8.150 nan 0.000 0.443 200 E N -0.251 119.890 120.200 -0.099 0.000 2.265 200 E HA -0.099 4.252 4.350 0.000 0.000 0.196 200 E C 0.749 177.264 176.600 -0.142 0.000 0.996 200 E CA 0.857 57.203 56.400 -0.091 0.000 0.832 200 E CB -0.040 29.628 29.700 -0.053 0.000 0.756 200 E HN 0.567 nan 8.360 nan 0.000 0.491 201 N N 0.086 118.639 118.700 -0.245 0.000 2.187 201 N HA 0.133 4.873 4.740 0.000 0.000 0.212 201 N C -0.168 175.236 175.510 -0.176 0.000 1.152 201 N CA 0.004 52.904 53.050 -0.250 0.000 0.872 201 N CB 1.018 39.233 38.487 -0.455 0.000 1.025 201 N HN 0.087 nan 8.380 nan 0.000 0.514 202 I N 1.437 121.924 120.570 -0.137 0.000 2.588 202 I HA -0.045 4.126 4.170 0.000 0.000 0.283 202 I C 0.658 176.730 176.117 -0.076 0.000 1.119 202 I CA -0.251 60.991 61.300 -0.097 0.000 1.419 202 I CB 0.482 38.438 38.000 -0.074 0.000 1.394 202 I HN -0.116 nan 8.210 nan 0.000 0.562 203 D N 6.054 126.412 120.400 -0.070 0.000 2.493 203 D HA 0.002 4.642 4.640 0.000 0.000 0.240 203 D C 0.059 176.335 176.300 -0.039 0.000 1.142 203 D CA 0.484 54.450 54.000 -0.057 0.000 0.872 203 D CB 0.640 41.402 40.800 -0.064 0.000 1.173 203 D HN 0.287 nan 8.370 nan 0.000 0.467 204 K N 0.000 120.381 120.400 -0.032 0.000 2.780 204 K HA 0.000 4.320 4.320 0.000 0.000 0.191 204 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 204 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 204 K HN 0.000 nan 8.250 nan 0.000 0.543