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 3q09_1_J DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.661 176.600 0.102 0.000 0.988 8 K CA 0.000 56.322 56.287 0.058 0.000 0.838 8 K CB 0.000 32.522 32.500 0.037 0.000 1.064 9 I N 3.736 124.362 120.570 0.094 0.000 2.382 9 I HA 0.254 4.427 4.170 0.004 0.000 0.285 9 I C -0.510 175.638 176.117 0.051 0.000 1.007 9 I CA -0.582 60.782 61.300 0.108 0.000 1.142 9 I CB 1.684 39.717 38.000 0.055 0.000 1.289 9 I HN 0.469 nan 8.210 nan 0.000 0.453 10 E N 5.885 126.122 120.200 0.061 0.000 2.156 10 E HA 0.261 4.614 4.350 0.004 0.000 0.279 10 E C 0.653 177.262 176.600 0.014 0.000 0.965 10 E CA -0.492 55.926 56.400 0.031 0.000 0.789 10 E CB 2.572 32.293 29.700 0.036 0.000 1.098 10 E HN 0.508 nan 8.360 nan 0.000 0.397 11 R N 2.892 123.388 120.500 -0.006 0.000 2.143 11 R HA -0.208 4.135 4.340 0.004 0.000 0.239 11 R C 1.871 178.167 176.300 -0.006 0.000 1.126 11 R CA 2.358 58.446 56.100 -0.020 0.000 0.927 11 R CB -0.612 29.675 30.300 -0.022 0.000 0.860 11 R HN 0.689 nan 8.270 nan 0.000 0.433 12 G N -1.644 107.160 108.800 0.006 0.000 2.535 12 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 12 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 12 G C 1.125 176.039 174.900 0.024 0.000 1.122 12 G CA 1.109 46.217 45.100 0.014 0.000 0.769 12 G HN 0.403 nan 8.290 nan 0.000 0.549 13 T N 0.268 114.842 114.554 0.034 0.000 2.866 13 T HA 0.095 4.447 4.350 0.004 0.000 0.250 13 T C 2.230 176.973 174.700 0.071 0.000 1.033 13 T CA 0.355 62.490 62.100 0.058 0.000 1.145 13 T CB -0.020 68.895 68.868 0.079 0.000 0.866 13 T HN 0.202 nan 8.240 nan 0.000 0.434 14 I N 0.992 121.589 120.570 0.046 0.000 2.394 14 I HA -0.005 4.167 4.170 0.004 0.000 0.251 14 I C 1.347 177.444 176.117 -0.035 0.000 1.136 14 I CA 1.138 62.426 61.300 -0.019 0.000 1.425 14 I CB 0.052 37.942 38.000 -0.184 0.000 1.079 14 I HN 0.185 nan 8.210 nan 0.000 0.425 15 L N -0.229 120.979 121.223 -0.025 0.000 2.650 15 L HA -0.039 4.303 4.340 0.004 0.000 0.235 15 L C 1.639 178.500 176.870 -0.016 0.000 1.149 15 L CA 0.418 55.243 54.840 -0.025 0.000 0.887 15 L CB -0.493 41.555 42.059 -0.018 0.000 1.021 15 L HN 0.180 nan 8.230 nan 0.000 0.441 16 T N -2.224 112.333 114.554 0.005 0.000 2.964 16 T HA 0.118 4.470 4.350 0.004 0.000 0.250 16 T C 0.792 175.504 174.700 0.019 0.000 0.982 16 T CA 0.016 62.125 62.100 0.015 0.000 0.959 16 T CB 0.569 69.454 68.868 0.027 0.000 1.141 16 T HN 0.205 nan 8.240 nan 0.000 0.494 17 Q N 1.808 121.631 119.800 0.038 0.000 2.212 17 Q HA 0.365 4.708 4.340 0.004 0.000 0.238 17 Q C -2.501 173.516 176.000 0.028 0.000 0.955 17 Q CA -2.224 53.610 55.803 0.052 0.000 0.906 17 Q CB 1.125 29.935 28.738 0.120 0.000 1.215 17 Q HN 0.195 nan 8.270 nan 0.000 0.478 18 P HA 0.107 nan 4.420 nan 0.000 0.279 18 P C -0.067 177.227 177.300 -0.009 0.000 1.252 18 P CA 0.123 63.215 63.100 -0.013 0.000 0.811 18 P CB 0.789 32.474 31.700 -0.025 0.000 1.035 19 G N -0.356 108.399 108.800 -0.076 0.000 2.136 19 G HA2 -0.158 3.805 3.960 0.004 0.000 0.242 19 G HA3 -0.158 3.805 3.960 0.004 0.000 0.242 19 G C -0.260 174.545 174.900 -0.158 0.000 0.989 19 G CA -0.184 44.837 45.100 -0.131 0.000 0.682 19 G HN 0.514 nan 8.290 nan 0.000 0.522 20 V N 1.243 121.076 119.914 -0.135 0.000 2.370 20 V HA 0.615 4.737 4.120 0.004 0.000 0.279 20 V C 0.363 176.379 176.094 -0.131 0.000 1.029 20 V CA -0.833 61.409 62.300 -0.097 0.000 0.870 20 V CB 0.892 32.695 31.823 -0.033 0.000 0.984 20 V HN 0.220 nan 8.190 nan 0.000 0.451 21 F N 2.914 122.921 119.950 0.095 0.000 2.456 21 F HA 0.555 5.084 4.527 0.004 0.000 0.358 21 F C 1.106 176.913 175.800 0.012 0.000 1.095 21 F CA -0.045 58.006 58.000 0.084 0.000 1.216 21 F CB 0.919 39.941 39.000 0.038 0.000 1.125 21 F HN 0.518 nan 8.300 nan 0.000 0.549 22 G N 2.359 111.232 108.800 0.122 0.000 2.368 22 G HA2 0.554 4.516 3.960 0.004 0.000 0.320 22 G HA3 0.554 4.516 3.960 0.004 0.000 0.320 22 G C -1.581 173.219 174.900 -0.166 0.000 1.158 22 G CA -0.575 44.308 45.100 -0.362 0.000 0.912 22 G HN 0.482 nan 8.290 nan 0.000 0.456 23 V N 3.126 122.895 119.914 -0.240 0.000 2.349 23 V HA 0.393 4.516 4.120 0.004 0.000 0.284 23 V C -0.841 175.185 176.094 -0.113 0.000 1.014 23 V CA -0.679 61.577 62.300 -0.073 0.000 0.826 23 V CB 0.563 32.369 31.823 -0.029 0.000 1.009 23 V HN 0.607 nan 8.190 nan 0.000 0.431 24 F N 2.370 122.322 119.950 0.004 0.000 2.420 24 F HA 0.635 5.164 4.527 0.004 0.000 0.342 24 F C 0.714 176.596 175.800 0.137 0.000 1.113 24 F CA -0.323 57.753 58.000 0.126 0.000 1.059 24 F CB 2.022 41.065 39.000 0.071 0.000 1.128 24 F HN 0.339 nan 8.300 nan 0.000 0.475 25 T N 4.148 118.942 114.554 0.399 0.000 2.985 25 T HA 0.355 4.707 4.350 0.004 0.000 0.315 25 T C -0.395 174.447 174.700 0.236 0.000 1.001 25 T CA -0.743 61.484 62.100 0.210 0.000 1.016 25 T CB 0.731 69.704 68.868 0.176 0.000 0.993 25 T HN 0.188 nan 8.240 nan 0.000 0.454 26 M N 3.480 123.124 119.600 0.072 0.000 2.185 26 M HA 0.512 4.994 4.480 0.004 0.000 0.357 26 M C -0.694 175.492 176.300 -0.191 0.000 1.260 26 M CA -0.484 54.850 55.300 0.057 0.000 1.124 26 M CB -0.408 32.188 32.600 -0.005 0.000 1.600 26 M HN 0.451 nan 8.290 nan 0.000 0.467 27 F N 1.888 121.680 119.950 -0.264 0.000 2.522 27 F HA 0.576 5.105 4.527 0.004 0.000 0.324 27 F C 0.210 175.746 175.800 -0.440 0.000 1.077 27 F CA -0.727 57.016 58.000 -0.428 0.000 0.944 27 F CB 1.599 39.973 39.000 -1.044 0.000 1.175 27 F HN 0.362 nan 8.300 nan 0.000 0.468 28 K N 4.342 124.729 120.400 -0.021 0.000 2.413 28 K HA 0.495 4.818 4.320 0.004 0.000 0.257 28 K C -1.082 175.524 176.600 0.010 0.000 0.946 28 K CA -0.552 55.673 56.287 -0.103 0.000 0.823 28 K CB 1.033 33.315 32.500 -0.363 0.000 1.109 28 K HN 0.667 nan 8.250 nan 0.000 0.427 29 L N 4.046 125.265 121.223 -0.007 0.000 2.514 29 L HA 0.110 4.453 4.340 0.004 0.000 0.280 29 L C 0.922 177.824 176.870 0.053 0.000 1.223 29 L CA 0.286 55.109 54.840 -0.028 0.000 0.864 29 L CB 0.303 42.268 42.059 -0.156 0.000 1.118 29 L HN 0.574 nan 8.230 nan 0.000 0.494 30 R N 3.315 123.877 120.500 0.104 0.000 2.528 30 R HA 0.181 4.523 4.340 0.004 0.000 0.271 30 R C -1.462 174.953 176.300 0.191 0.000 1.056 30 R CA -1.571 54.618 56.100 0.148 0.000 1.117 30 R CB 0.695 31.087 30.300 0.153 0.000 1.085 30 R HN 0.364 nan 8.270 nan 0.000 0.530 31 P HA -0.198 nan 4.420 nan 0.000 0.214 31 P C 0.347 177.754 177.300 0.178 0.000 1.163 31 P CA 1.366 64.558 63.100 0.153 0.000 0.889 31 P CB 0.041 31.804 31.700 0.105 0.000 0.790 32 D N -1.384 119.111 120.400 0.158 0.000 2.403 32 D HA -0.196 4.446 4.640 0.004 0.000 0.227 32 D C 1.655 178.061 176.300 0.176 0.000 0.995 32 D CA 0.303 54.383 54.000 0.133 0.000 0.928 32 D CB -1.353 39.505 40.800 0.096 0.000 0.887 32 D HN 0.421 nan 8.370 nan 0.000 0.529 33 W N 1.972 123.297 121.300 0.041 0.000 2.425 33 W HA -0.090 4.572 4.660 0.003 0.000 0.277 33 W C 0.586 177.121 176.519 0.027 0.000 1.231 33 W CA 0.537 57.904 57.345 0.038 0.000 1.248 33 W CB -0.143 29.352 29.460 0.060 0.000 1.117 33 W HN -0.089 nan 8.180 nan 0.000 0.568 34 N N 0.967 119.670 118.700 0.004 0.000 2.459 34 N HA -0.107 4.636 4.740 0.004 0.000 0.181 34 N C 1.240 176.666 175.510 -0.140 0.000 1.046 34 N CA 1.150 54.133 53.050 -0.112 0.000 0.904 34 N CB -0.228 38.267 38.487 0.013 0.000 0.964 34 N HN 0.377 nan 8.380 nan 0.000 0.444 35 K N 0.006 120.351 120.400 -0.093 0.000 2.380 35 K HA 0.194 4.517 4.320 0.004 0.000 0.198 35 K C 0.065 176.611 176.600 -0.090 0.000 1.070 35 K CA -0.075 56.172 56.287 -0.067 0.000 1.040 35 K CB 1.192 33.684 32.500 -0.013 0.000 0.903 35 K HN -0.123 nan 8.250 nan 0.000 0.549 36 V N 4.692 124.527 119.914 -0.131 0.000 2.599 36 V HA 0.005 4.127 4.120 0.004 0.000 0.300 36 V C -2.203 173.764 176.094 -0.212 0.000 1.034 36 V CA -1.203 61.004 62.300 -0.154 0.000 1.115 36 V CB 0.182 31.890 31.823 -0.191 0.000 0.934 36 V HN 0.104 nan 8.190 nan 0.000 0.485 37 P HA -0.049 nan 4.420 nan 0.000 0.260 37 P C -0.264 176.927 177.300 -0.182 0.000 1.172 37 P CA 0.320 63.340 63.100 -0.135 0.000 0.760 37 P CB 0.248 31.893 31.700 -0.091 0.000 0.773 38 V N 3.447 123.259 119.914 -0.170 0.000 2.450 38 V HA 0.332 4.455 4.120 0.004 0.000 0.281 38 V C 0.786 176.812 176.094 -0.113 0.000 1.019 38 V CA 1.671 63.872 62.300 -0.164 0.000 1.062 38 V CB -0.513 31.228 31.823 -0.136 0.000 0.979 38 V HN 0.925 nan 8.190 nan 0.000 0.477 39 A N 4.705 127.461 122.820 -0.107 0.000 3.570 39 A HA -0.103 4.219 4.320 0.004 0.000 0.173 39 A C 1.510 179.052 177.584 -0.070 0.000 1.297 39 A CA 0.573 52.566 52.037 -0.073 0.000 1.173 39 A CB -1.336 17.626 19.000 -0.063 0.000 0.812 39 A HN 0.697 nan 8.150 nan 0.000 0.391 40 E N 0.227 120.382 120.200 -0.075 0.000 2.171 40 E HA -0.219 4.134 4.350 0.004 0.000 0.197 40 E C 2.076 178.631 176.600 -0.075 0.000 0.997 40 E CA 1.522 57.885 56.400 -0.062 0.000 0.810 40 E CB -0.100 29.564 29.700 -0.060 0.000 0.738 40 E HN 0.512 nan 8.360 nan 0.000 0.467 41 R N -0.031 120.370 120.500 -0.165 0.000 2.096 41 R HA -0.086 4.257 4.340 0.004 0.000 0.235 41 R C 2.279 178.536 176.300 -0.071 0.000 1.127 41 R CA 1.250 57.202 56.100 -0.247 0.000 0.968 41 R CB 0.142 30.144 30.300 -0.497 0.000 0.861 41 R HN -0.010 nan 8.270 nan 0.000 0.440 42 K N -0.959 119.401 120.400 -0.066 0.000 2.098 42 K HA 0.033 4.355 4.320 0.004 0.000 0.203 42 K C 1.629 178.225 176.600 -0.007 0.000 1.051 42 K CA 1.127 57.398 56.287 -0.027 0.000 0.957 42 K CB -0.111 32.365 32.500 -0.040 0.000 0.738 42 K HN 0.176 nan 8.250 nan 0.000 0.447 43 G N 0.909 109.701 108.800 -0.013 0.000 3.352 43 G HA2 0.143 4.105 3.960 0.004 0.000 0.236 43 G HA3 0.143 4.105 3.960 0.004 0.000 0.236 43 G C 0.952 175.859 174.900 0.011 0.000 1.324 43 G CA 0.568 45.666 45.100 -0.004 0.000 1.404 43 G HN 0.270 nan 8.290 nan 0.000 0.542 44 A N -0.080 122.759 122.820 0.031 0.000 2.035 44 A HA 0.618 4.940 4.320 0.004 0.000 0.208 44 A C 2.530 180.137 177.584 0.038 0.000 1.206 44 A CA 1.293 53.362 52.037 0.054 0.000 0.773 44 A CB -0.200 18.887 19.000 0.144 0.000 0.878 44 A HN 0.537 nan 8.150 nan 0.000 0.469 45 A N 0.311 123.148 122.820 0.029 0.000 1.877 45 A HA -0.162 4.160 4.320 0.004 0.000 0.216 45 A C 1.890 179.485 177.584 0.018 0.000 1.186 45 A CA 2.144 54.188 52.037 0.011 0.000 0.620 45 A CB -0.503 18.494 19.000 -0.005 0.000 0.822 45 A HN 0.445 nan 8.150 nan 0.000 0.443 46 E N -0.042 120.167 120.200 0.015 0.000 2.160 46 E HA -0.205 4.148 4.350 0.004 0.000 0.195 46 E C 1.926 178.542 176.600 0.027 0.000 0.991 46 E CA 1.595 58.005 56.400 0.017 0.000 0.810 46 E CB -0.209 29.496 29.700 0.009 0.000 0.742 46 E HN 0.737 nan 8.360 nan 0.000 0.466 47 E N -0.726 119.488 120.200 0.024 0.000 2.047 47 E HA -0.152 4.200 4.350 0.004 0.000 0.191 47 E C 1.987 178.615 176.600 0.047 0.000 0.987 47 E CA 1.411 57.824 56.400 0.022 0.000 0.799 47 E CB 0.071 29.771 29.700 0.000 0.000 0.752 47 E HN 0.166 nan 8.360 nan 0.000 0.449 48 V N 1.593 121.552 119.914 0.074 0.000 2.295 48 V HA -0.263 3.859 4.120 0.004 0.000 0.246 48 V C 2.529 178.718 176.094 0.158 0.000 1.049 48 V CA 2.043 64.439 62.300 0.159 0.000 1.024 48 V CB -0.556 31.397 31.823 0.217 0.000 0.648 48 V HN 0.285 nan 8.190 nan 0.000 0.447 49 K N 0.136 120.596 120.400 0.100 0.000 2.034 49 K HA -0.272 4.050 4.320 0.004 0.000 0.214 49 K C 2.288 178.941 176.600 0.089 0.000 1.051 49 K CA 1.974 58.309 56.287 0.080 0.000 0.931 49 K CB -0.175 32.350 32.500 0.042 0.000 0.715 49 K HN 0.378 nan 8.250 nan 0.000 0.446 50 K N 0.360 120.805 120.400 0.076 0.000 2.097 50 K HA -0.147 4.176 4.320 0.004 0.000 0.205 50 K C 2.122 178.791 176.600 0.117 0.000 1.050 50 K CA 0.899 57.230 56.287 0.074 0.000 0.938 50 K CB -0.161 32.367 32.500 0.048 0.000 0.718 50 K HN 0.098 nan 8.250 nan 0.000 0.442 51 L N 1.676 122.984 121.223 0.142 0.000 2.079 51 L HA -0.162 4.180 4.340 0.004 0.000 0.210 51 L C 1.865 178.968 176.870 0.388 0.000 1.081 51 L CA 1.522 56.491 54.840 0.214 0.000 0.752 51 L CB -0.189 41.940 42.059 0.118 0.000 0.896 51 L HN 0.132 nan 8.230 nan 0.000 0.433 52 I N -0.976 119.789 120.570 0.325 0.000 2.202 52 I HA -0.252 3.920 4.170 0.004 0.000 0.242 52 I C 2.312 178.536 176.117 0.179 0.000 1.091 52 I CA 1.292 62.755 61.300 0.272 0.000 1.368 52 I CB -0.438 37.652 38.000 0.151 0.000 1.058 52 I HN 0.301 nan 8.210 nan 0.000 0.410 53 E N 0.964 121.242 120.200 0.130 0.000 2.106 53 E HA -0.246 4.106 4.350 0.004 0.000 0.192 53 E C 2.138 178.782 176.600 0.073 0.000 0.984 53 E CA 0.860 57.307 56.400 0.079 0.000 0.806 53 E CB -0.062 29.670 29.700 0.053 0.000 0.750 53 E HN 0.332 nan 8.360 nan 0.000 0.458 54 K N 0.603 121.063 120.400 0.100 0.000 2.074 54 K HA -0.191 4.131 4.320 0.004 0.000 0.209 54 K C 0.794 177.336 176.600 -0.096 0.000 1.048 54 K CA 1.449 57.742 56.287 0.009 0.000 0.926 54 K CB -0.064 32.456 32.500 0.033 0.000 0.713 54 K HN 0.215 nan 8.250 nan 0.000 0.444 55 H N -0.187 118.938 119.070 0.091 0.000 2.568 55 H HA 0.177 4.736 4.556 0.004 0.000 0.302 55 H C 0.913 176.236 175.328 -0.008 0.000 1.065 55 H CA -0.118 55.967 56.048 0.062 0.000 1.140 55 H CB 0.610 30.446 29.762 0.124 0.000 1.474 55 H HN 0.141 nan 8.280 nan 0.000 0.545 56 K N 0.374 120.813 120.400 0.064 0.000 2.107 56 K HA -0.196 4.126 4.320 0.004 0.000 0.211 56 K C 0.658 177.269 176.600 0.019 0.000 1.049 56 K CA 1.816 58.117 56.287 0.023 0.000 0.927 56 K CB 0.166 32.675 32.500 0.014 0.000 0.714 56 K HN 0.384 nan 8.250 nan 0.000 0.452 57 D N -0.856 119.560 120.400 0.026 0.000 2.367 57 D HA 0.003 4.645 4.640 0.004 0.000 0.207 57 D C 1.133 177.470 176.300 0.061 0.000 1.034 57 D CA 0.389 54.412 54.000 0.038 0.000 0.861 57 D CB 0.211 41.027 40.800 0.026 0.000 0.943 57 D HN 0.178 nan 8.370 nan 0.000 0.515 58 N N 0.060 118.804 118.700 0.073 0.000 2.428 58 N HA 0.011 4.754 4.740 0.004 0.000 0.181 58 N C 0.760 176.297 175.510 0.046 0.000 1.028 58 N CA 0.493 53.607 53.050 0.107 0.000 0.877 58 N CB 1.205 39.818 38.487 0.211 0.000 1.064 58 N HN 0.115 nan 8.380 nan 0.000 0.434 59 V N -1.632 118.266 119.914 -0.025 0.000 3.159 59 V HA 0.627 4.749 4.120 0.004 0.000 0.308 59 V C -1.214 174.745 176.094 -0.225 0.000 1.190 59 V CA -1.259 60.938 62.300 -0.173 0.000 1.037 59 V CB 2.378 34.015 31.823 -0.311 0.000 1.060 59 V HN -0.065 nan 8.190 nan 0.000 0.437 60 L N 2.489 123.559 121.223 -0.256 0.000 2.307 60 L HA 0.855 5.197 4.340 0.004 0.000 0.284 60 L C -0.702 175.990 176.870 -0.297 0.000 1.023 60 L CA -0.141 54.560 54.840 -0.232 0.000 0.810 60 L CB 1.679 43.628 42.059 -0.183 0.000 1.231 60 L HN 0.699 nan 8.230 nan 0.000 0.423 61 V N 4.200 123.949 119.914 -0.275 0.000 2.495 61 V HA 0.563 4.685 4.120 0.004 0.000 0.298 61 V C -0.819 175.170 176.094 -0.174 0.000 1.031 61 V CA -0.694 61.447 62.300 -0.264 0.000 0.871 61 V CB 1.648 33.286 31.823 -0.309 0.000 0.988 61 V HN 0.712 nan 8.190 nan 0.000 0.432 62 D N 3.413 123.710 120.400 -0.172 0.000 2.481 62 D HA 0.642 5.284 4.640 0.004 0.000 0.244 62 D C -1.209 174.788 176.300 -0.504 0.000 1.057 62 D CA -0.357 53.428 54.000 -0.359 0.000 0.848 62 D CB 3.124 43.746 40.800 -0.297 0.000 1.388 62 D HN 0.346 nan 8.370 nan 0.000 0.475 63 L N 2.464 123.191 121.223 -0.827 0.000 2.408 63 L HA 0.487 4.829 4.340 0.004 0.000 0.268 63 L C -1.904 174.358 176.870 -1.013 0.000 0.986 63 L CA -0.506 53.801 54.840 -0.889 0.000 0.820 63 L CB 1.503 43.125 42.059 -0.729 0.000 1.303 63 L HN 0.302 nan 8.230 nan 0.000 0.411 64 Y N 4.015 123.974 120.300 -0.568 0.000 2.536 64 Y HA 0.638 5.190 4.550 0.003 0.000 0.347 64 Y C -0.819 175.019 175.900 -0.103 0.000 1.000 64 Y CA -1.087 56.799 58.100 -0.357 0.000 1.051 64 Y CB 1.874 40.016 38.460 -0.529 0.000 1.259 64 Y HN 0.504 nan 8.280 nan 0.000 0.468 65 L N 2.248 123.608 121.223 0.229 0.000 2.257 65 L HA 0.446 4.789 4.340 0.004 0.000 0.290 65 L C 0.670 177.700 176.870 0.267 0.000 1.044 65 L CA 0.264 55.244 54.840 0.233 0.000 0.810 65 L CB 0.785 42.979 42.059 0.225 0.000 1.193 65 L HN 0.902 nan 8.230 nan 0.000 0.425 66 T N 0.792 115.508 114.554 0.270 0.000 2.975 66 T HA 0.178 4.530 4.350 0.004 0.000 0.257 66 T C 0.966 175.754 174.700 0.147 0.000 1.003 66 T CA -0.291 61.942 62.100 0.223 0.000 0.932 66 T CB -0.179 68.833 68.868 0.239 0.000 1.087 66 T HN 0.504 nan 8.240 nan 0.000 0.512 67 R N 1.354 121.942 120.500 0.146 0.000 2.494 67 R HA 0.337 4.679 4.340 0.004 0.000 0.291 67 R C 1.442 177.793 176.300 0.086 0.000 0.953 67 R CA 1.657 57.819 56.100 0.104 0.000 1.098 67 R CB -0.618 29.750 30.300 0.113 0.000 0.911 67 R HN 0.561 nan 8.270 nan 0.000 0.407 68 G N 3.202 112.039 108.800 0.061 0.000 2.213 68 G HA2 -0.247 3.716 3.960 0.004 0.000 0.236 68 G HA3 -0.247 3.716 3.960 0.004 0.000 0.236 68 G C 0.365 175.294 174.900 0.049 0.000 0.991 68 G CA 0.216 45.348 45.100 0.053 0.000 0.629 68 G HN 0.563 nan 8.290 nan 0.000 0.517 69 L N -0.447 120.809 121.223 0.054 0.000 2.966 69 L HA 0.471 4.813 4.340 0.004 0.000 0.262 69 L C -0.039 176.842 176.870 0.019 0.000 1.165 69 L CA 0.019 54.885 54.840 0.043 0.000 0.978 69 L CB 0.701 42.801 42.059 0.068 0.000 1.337 69 L HN 0.011 nan 8.230 nan 0.000 0.563 70 E N -0.596 119.611 120.200 0.011 0.000 2.290 70 E HA 0.278 4.630 4.350 0.004 0.000 0.274 70 E C 0.123 176.696 176.600 -0.045 0.000 0.889 70 E CA -0.138 56.251 56.400 -0.018 0.000 0.760 70 E CB 2.184 31.875 29.700 -0.014 0.000 1.206 70 E HN -0.174 nan 8.360 nan 0.000 0.419 71 T N 1.127 115.645 114.554 -0.061 0.000 2.777 71 T HA -0.069 4.283 4.350 0.004 0.000 0.266 71 T C 0.863 175.461 174.700 -0.169 0.000 1.040 71 T CA 1.170 63.219 62.100 -0.085 0.000 1.141 71 T CB -0.021 68.810 68.868 -0.061 0.000 0.868 71 T HN 0.346 nan 8.240 nan 0.000 0.444 72 N N 1.406 119.997 118.700 -0.183 0.000 2.320 72 N HA 0.246 4.988 4.740 0.004 0.000 0.237 72 N C -0.766 174.553 175.510 -0.318 0.000 1.129 72 N CA -0.351 52.493 53.050 -0.343 0.000 0.854 72 N CB 0.494 38.892 38.487 -0.150 0.000 1.083 72 N HN 0.296 nan 8.380 nan 0.000 0.504 73 S N -1.747 113.827 115.700 -0.210 0.000 2.556 73 S HA 0.232 4.704 4.470 0.004 0.000 0.280 73 S C -0.789 173.787 174.600 -0.039 0.000 1.141 73 S CA -0.881 57.242 58.200 -0.129 0.000 0.883 73 S CB 1.619 64.792 63.200 -0.044 0.000 1.103 73 S HN -0.132 nan 8.310 nan 0.000 0.453 74 D N 0.660 121.055 120.400 -0.009 0.000 2.380 74 D HA 0.310 4.953 4.640 0.004 0.000 0.212 74 D C 0.256 176.739 176.300 0.305 0.000 1.021 74 D CA 1.085 55.162 54.000 0.129 0.000 0.884 74 D CB 0.315 41.207 40.800 0.155 0.000 1.001 74 D HN 0.625 nan 8.370 nan 0.000 0.506 75 F N -0.037 119.998 119.950 0.141 0.000 2.693 75 F HA 0.563 5.093 4.527 0.004 0.000 0.309 75 F C -1.675 174.310 175.800 0.308 0.000 1.129 75 F CA -1.794 56.293 58.000 0.145 0.000 0.948 75 F CB 0.817 39.791 39.000 -0.043 0.000 1.315 75 F HN -0.226 nan 8.300 nan 0.000 0.447 76 F N 0.286 120.386 119.950 0.250 0.000 2.613 76 F HA 0.864 5.393 4.527 0.004 0.000 0.310 76 F C -2.210 173.709 175.800 0.198 0.000 1.085 76 F CA -2.120 56.019 58.000 0.232 0.000 0.945 76 F CB 1.379 40.508 39.000 0.215 0.000 1.298 76 F HN 0.461 nan 8.300 nan 0.000 0.455 77 F N 1.826 121.947 119.950 0.285 0.000 2.425 77 F HA 0.625 5.155 4.527 0.005 0.000 0.331 77 F C 0.218 176.065 175.800 0.078 0.000 1.085 77 F CA -0.618 57.417 58.000 0.058 0.000 1.028 77 F CB 1.769 40.793 39.000 0.040 0.000 1.177 77 F HN 0.611 nan 8.300 nan 0.000 0.487 78 R N 4.119 124.693 120.500 0.123 0.000 2.371 78 R HA 0.475 4.818 4.340 0.004 0.000 0.312 78 R C -1.669 174.450 176.300 -0.300 0.000 0.980 78 R CA -0.521 55.405 56.100 -0.289 0.000 0.867 78 R CB 0.416 30.496 30.300 -0.365 0.000 1.163 78 R HN 0.480 nan 8.270 nan 0.000 0.492 79 I N 3.454 123.814 120.570 -0.350 0.000 2.359 79 I HA 0.303 4.476 4.170 0.004 0.000 0.294 79 I C -0.408 175.525 176.117 -0.306 0.000 0.987 79 I CA -0.900 60.214 61.300 -0.311 0.000 1.225 79 I CB 1.410 39.257 38.000 -0.255 0.000 1.366 79 I HN 0.612 nan 8.210 nan 0.000 0.466 80 N N 4.124 122.670 118.700 -0.256 0.000 2.372 80 N HA 0.769 5.511 4.740 0.004 0.000 0.285 80 N C -0.881 174.511 175.510 -0.197 0.000 1.008 80 N CA -0.361 52.579 53.050 -0.184 0.000 0.880 80 N CB 2.379 40.772 38.487 -0.158 0.000 1.239 80 N HN 0.806 nan 8.380 nan 0.000 0.484 81 A N 1.053 123.800 122.820 -0.122 0.000 2.587 81 A HA 0.418 4.741 4.320 0.004 0.000 0.293 81 A C -0.890 176.666 177.584 -0.047 0.000 1.087 81 A CA -0.516 51.448 52.037 -0.120 0.000 0.692 81 A CB 0.508 19.505 19.000 -0.006 0.000 1.291 81 A HN 0.689 nan 8.150 nan 0.000 0.407 82 Y N 0.125 120.508 120.300 0.138 0.000 2.457 82 Y HA 0.117 4.670 4.550 0.004 0.000 0.292 82 Y C 0.656 176.723 175.900 0.279 0.000 1.125 82 Y CA 1.259 59.453 58.100 0.157 0.000 1.254 82 Y CB 0.385 38.897 38.460 0.086 0.000 1.012 82 Y HN 0.667 nan 8.280 nan 0.000 0.555 83 D N -0.900 119.711 120.400 0.353 0.000 2.629 83 D HA 0.172 4.814 4.640 0.004 0.000 0.250 83 D C 0.468 176.795 176.300 0.046 0.000 1.126 83 D CA -0.381 53.758 54.000 0.232 0.000 0.852 83 D CB 1.642 42.532 40.800 0.151 0.000 1.335 83 D HN -0.002 nan 8.370 nan 0.000 0.518 84 L N 4.413 125.469 121.223 -0.279 0.000 2.141 84 L HA 0.114 4.456 4.340 0.004 0.000 0.209 84 L C 2.006 178.759 176.870 -0.196 0.000 1.094 84 L CA 2.101 56.670 54.840 -0.450 0.000 0.763 84 L CB -0.414 41.084 42.059 -0.936 0.000 0.908 84 L HN 0.571 nan 8.230 nan 0.000 0.437 85 A N -0.300 122.440 122.820 -0.132 0.000 1.948 85 A HA -0.275 4.047 4.320 0.004 0.000 0.220 85 A C 2.317 179.895 177.584 -0.010 0.000 1.177 85 A CA 2.216 54.219 52.037 -0.056 0.000 0.636 85 A CB -0.510 18.474 19.000 -0.026 0.000 0.815 85 A HN 0.554 nan 8.150 nan 0.000 0.449 86 K N -0.633 119.776 120.400 0.015 0.000 2.167 86 K HA 0.118 4.441 4.320 0.004 0.000 0.203 86 K C 2.325 178.954 176.600 0.049 0.000 1.052 86 K CA 0.792 57.115 56.287 0.060 0.000 0.956 86 K CB -0.260 32.293 32.500 0.087 0.000 0.735 86 K HN 0.427 nan 8.250 nan 0.000 0.451 87 A N 1.805 124.627 122.820 0.003 0.000 1.877 87 A HA -0.270 4.053 4.320 0.004 0.000 0.216 87 A C 2.204 179.802 177.584 0.024 0.000 1.186 87 A CA 1.554 53.585 52.037 -0.011 0.000 0.620 87 A CB -0.584 18.390 19.000 -0.044 0.000 0.822 87 A HN 0.344 nan 8.150 nan 0.000 0.443 88 Q N -0.799 118.998 119.800 -0.005 0.000 2.014 88 Q HA -0.205 4.137 4.340 0.004 0.000 0.207 88 Q C 2.134 178.142 176.000 0.015 0.000 0.993 88 Q CA 2.580 58.383 55.803 0.001 0.000 0.850 88 Q CB -0.468 28.258 28.738 -0.021 0.000 0.916 88 Q HN 0.602 nan 8.270 nan 0.000 0.417 89 T N 0.770 115.341 114.554 0.028 0.000 2.649 89 T HA -0.238 4.115 4.350 0.004 0.000 0.268 89 T C 1.311 176.004 174.700 -0.013 0.000 1.036 89 T CA 1.759 63.883 62.100 0.040 0.000 1.157 89 T CB -0.564 68.367 68.868 0.104 0.000 0.861 89 T HN 0.420 nan 8.240 nan 0.000 0.445 90 F N 0.918 120.741 119.950 -0.211 0.000 2.146 90 F HA -0.026 4.503 4.527 0.004 0.000 0.298 90 F C 2.148 177.799 175.800 -0.249 0.000 1.096 90 F CA 1.002 58.756 58.000 -0.410 0.000 1.275 90 F CB -0.239 38.464 39.000 -0.495 0.000 1.008 90 F HN -0.016 nan 8.300 nan 0.000 0.480 91 M N 0.090 119.660 119.600 -0.049 0.000 2.175 91 M HA -0.116 4.366 4.480 0.004 0.000 0.264 91 M C 2.310 178.570 176.300 -0.066 0.000 1.063 91 M CA 1.396 56.654 55.300 -0.069 0.000 1.119 91 M CB -1.318 31.323 32.600 0.068 0.000 1.377 91 M HN 0.140 nan 8.290 nan 0.000 0.415 92 R N 0.158 120.622 120.500 -0.060 0.000 2.120 92 R HA -0.119 4.223 4.340 0.004 0.000 0.234 92 R C 1.928 178.172 176.300 -0.094 0.000 1.123 92 R CA 1.220 57.298 56.100 -0.036 0.000 0.975 92 R CB 0.077 30.365 30.300 -0.021 0.000 0.866 92 R HN 0.469 nan 8.270 nan 0.000 0.446 93 E N -0.934 119.150 120.200 -0.193 0.000 2.216 93 E HA -0.153 4.199 4.350 0.004 0.000 0.192 93 E C 1.446 177.863 176.600 -0.306 0.000 0.988 93 E CA 0.567 56.831 56.400 -0.226 0.000 0.834 93 E CB 0.006 29.575 29.700 -0.219 0.000 0.772 93 E HN 0.292 nan 8.360 nan 0.000 0.479 94 F N 1.870 121.472 119.950 -0.581 0.000 2.186 94 F HA -0.063 4.467 4.527 0.004 0.000 0.299 94 F C 1.993 177.642 175.800 -0.251 0.000 1.090 94 F CA 1.209 58.902 58.000 -0.513 0.000 1.307 94 F CB 0.154 38.732 39.000 -0.704 0.000 1.019 94 F HN -0.243 nan 8.300 nan 0.000 0.489 95 R N -0.484 119.904 120.500 -0.187 0.000 2.280 95 R HA -0.034 4.308 4.340 0.004 0.000 0.207 95 R C 2.110 178.287 176.300 -0.205 0.000 1.043 95 R CA 0.918 56.916 56.100 -0.170 0.000 1.006 95 R CB -0.334 30.035 30.300 0.114 0.000 0.885 95 R HN 0.210 nan 8.270 nan 0.000 0.467 96 S N -0.261 115.314 115.700 -0.208 0.000 2.501 96 S HA -0.012 4.460 4.470 0.004 0.000 0.220 96 S C 0.924 175.414 174.600 -0.184 0.000 0.997 96 S CA 0.255 58.365 58.200 -0.150 0.000 0.919 96 S CB 0.231 63.368 63.200 -0.105 0.000 0.778 96 S HN 0.255 nan 8.310 nan 0.000 0.523 97 T N 1.614 115.985 114.554 -0.305 0.000 2.788 97 T HA -0.013 4.340 4.350 0.004 0.000 0.333 97 T C 1.556 176.121 174.700 -0.225 0.000 1.090 97 T CA 0.612 62.530 62.100 -0.302 0.000 1.094 97 T CB 0.507 69.065 68.868 -0.516 0.000 0.999 97 T HN 0.243 nan 8.240 nan 0.000 0.549 98 T N 2.297 116.779 114.554 -0.120 0.000 2.684 98 T HA -0.126 4.227 4.350 0.004 0.000 0.267 98 T C 2.065 176.782 174.700 0.029 0.000 1.036 98 T CA 1.742 63.840 62.100 -0.003 0.000 1.148 98 T CB -0.286 68.625 68.868 0.071 0.000 0.863 98 T HN 0.515 nan 8.240 nan 0.000 0.436 99 V N 1.084 120.945 119.914 -0.088 0.000 2.548 99 V HA 0.016 4.138 4.120 0.004 0.000 0.249 99 V C 2.822 178.721 176.094 -0.326 0.000 1.055 99 V CA 1.714 63.866 62.300 -0.247 0.000 1.065 99 V CB -1.267 30.358 31.823 -0.330 0.000 0.681 99 V HN 0.577 nan 8.190 nan 0.000 0.462 100 G N -0.445 108.015 108.800 -0.567 0.000 2.572 100 G HA2 -0.124 3.838 3.960 0.004 0.000 0.216 100 G HA3 -0.124 3.838 3.960 0.004 0.000 0.216 100 G C 1.566 176.367 174.900 -0.165 0.000 1.133 100 G CA 0.146 44.931 45.100 -0.525 0.000 0.791 100 G HN 0.467 nan 8.290 nan 0.000 0.538 101 K N -0.166 120.158 120.400 -0.125 0.000 2.432 101 K HA 0.059 4.382 4.320 0.004 0.000 0.196 101 K C 0.866 177.498 176.600 0.053 0.000 1.038 101 K CA 0.469 56.746 56.287 -0.017 0.000 0.986 101 K CB 0.105 32.599 32.500 -0.010 0.000 0.782 101 K HN 0.235 nan 8.250 nan 0.000 0.485 102 N N -0.254 118.483 118.700 0.061 0.000 2.235 102 N HA 0.137 4.880 4.740 0.004 0.000 0.231 102 N C -1.143 174.414 175.510 0.079 0.000 1.177 102 N CA -0.276 52.854 53.050 0.133 0.000 0.874 102 N CB 1.549 40.238 38.487 0.338 0.000 1.097 102 N HN 0.018 nan 8.380 nan 0.000 0.518 103 A N -0.037 122.840 122.820 0.095 0.000 2.435 103 A HA 0.547 4.869 4.320 0.004 0.000 0.304 103 A C -1.472 176.287 177.584 0.291 0.000 1.064 103 A CA -0.744 51.399 52.037 0.177 0.000 0.727 103 A CB 1.386 20.509 19.000 0.205 0.000 1.284 103 A HN -0.028 nan 8.150 nan 0.000 0.415 104 D N 0.943 121.515 120.400 0.285 0.000 2.175 104 D HA 0.413 5.055 4.640 0.004 0.000 0.248 104 D C -0.245 176.180 176.300 0.209 0.000 1.047 104 D CA -0.071 54.076 54.000 0.245 0.000 0.883 104 D CB 1.966 42.923 40.800 0.261 0.000 1.180 104 D HN 0.183 nan 8.370 nan 0.000 0.438 105 V N 2.865 122.761 119.914 -0.031 0.000 2.508 105 V HA 0.017 4.139 4.120 0.004 0.000 0.281 105 V C 0.642 176.634 176.094 -0.170 0.000 1.041 105 V CA 0.217 62.341 62.300 -0.294 0.000 1.016 105 V CB 0.392 31.995 31.823 -0.367 0.000 0.984 105 V HN 0.505 nan 8.190 nan 0.000 0.478 106 F N 1.643 121.451 119.950 -0.237 0.000 2.704 106 F HA 0.400 4.930 4.527 0.005 0.000 0.304 106 F C 1.066 176.787 175.800 -0.132 0.000 1.094 106 F CA 0.170 58.084 58.000 -0.143 0.000 1.275 106 F CB 0.734 39.670 39.000 -0.107 0.000 1.073 106 F HN 0.414 nan 8.300 nan 0.000 0.586 107 E N -0.414 119.770 120.200 -0.026 0.000 2.422 107 E HA 0.284 4.637 4.350 0.004 0.000 0.289 107 E C -1.318 175.246 176.600 -0.060 0.000 0.985 107 E CA -0.118 56.257 56.400 -0.042 0.000 0.812 107 E CB 2.199 31.886 29.700 -0.022 0.000 1.226 107 E HN -0.185 nan 8.360 nan 0.000 0.419 108 T N 2.734 117.263 114.554 -0.042 0.000 2.921 108 T HA 0.633 4.985 4.350 0.004 0.000 0.297 108 T C -0.418 174.294 174.700 0.021 0.000 1.013 108 T CA -0.534 61.563 62.100 -0.006 0.000 0.990 108 T CB 0.971 69.822 68.868 -0.029 0.000 1.023 108 T HN 0.222 nan 8.240 nan 0.000 0.447 109 L N 2.795 124.065 121.223 0.078 0.000 2.406 109 L HA 0.648 4.990 4.340 0.004 0.000 0.272 109 L C -0.827 176.120 176.870 0.129 0.000 0.980 109 L CA -1.037 53.845 54.840 0.069 0.000 0.831 109 L CB 2.011 44.075 42.059 0.008 0.000 1.253 109 L HN 0.368 nan 8.230 nan 0.000 0.406 110 V N 2.131 122.100 119.914 0.092 0.000 2.483 110 V HA 0.925 5.047 4.120 0.004 0.000 0.295 110 V C 0.407 176.598 176.094 0.162 0.000 1.035 110 V CA -0.234 62.136 62.300 0.117 0.000 0.896 110 V CB 1.597 33.463 31.823 0.072 0.000 0.986 110 V HN 0.902 nan 8.190 nan 0.000 0.447 111 G N 2.343 111.282 108.800 0.233 0.000 2.649 111 G HA2 0.637 4.599 3.960 0.004 0.000 0.290 111 G HA3 0.637 4.599 3.960 0.004 0.000 0.290 111 G C -2.043 173.097 174.900 0.400 0.000 1.426 111 G CA -0.502 44.778 45.100 0.300 0.000 0.794 111 G HN 0.709 nan 8.290 nan 0.000 0.483 112 V N -0.586 119.546 119.914 0.362 0.000 2.841 112 V HA 0.730 4.852 4.120 0.004 0.000 0.310 112 V C 0.054 176.285 176.094 0.229 0.000 1.090 112 V CA -0.428 61.966 62.300 0.157 0.000 0.930 112 V CB 2.173 33.900 31.823 -0.159 0.000 1.014 112 V HN 0.931 nan 8.190 nan 0.000 0.425 113 T N 6.308 120.927 114.554 0.108 0.000 2.919 113 T HA 0.411 4.764 4.350 0.004 0.000 0.302 113 T C -0.332 174.368 174.700 0.001 0.000 1.031 113 T CA 0.066 62.197 62.100 0.052 0.000 1.127 113 T CB 0.337 69.183 68.868 -0.037 0.000 0.952 113 T HN 0.716 nan 8.240 nan 0.000 0.540 114 K N 2.558 122.956 120.400 -0.003 0.000 2.433 114 K HA 0.552 4.874 4.320 0.004 0.000 0.252 114 K C -2.528 174.026 176.600 -0.075 0.000 1.015 114 K CA -1.970 54.234 56.287 -0.138 0.000 0.860 114 K CB 0.977 33.232 32.500 -0.409 0.000 1.359 114 K HN 0.311 nan 8.250 nan 0.000 0.452 115 P HA 0.101 nan 4.420 nan 0.000 0.272 115 P C -0.457 176.820 177.300 -0.037 0.000 1.240 115 P CA -0.332 62.741 63.100 -0.044 0.000 0.791 115 P CB 0.353 32.026 31.700 -0.045 0.000 0.978 116 L N 2.027 123.248 121.223 -0.003 0.000 2.514 116 L HA -0.033 4.310 4.340 0.004 0.000 0.280 116 L C 1.553 178.395 176.870 -0.047 0.000 1.223 116 L CA 0.416 55.266 54.840 0.017 0.000 0.864 116 L CB -0.103 41.981 42.059 0.041 0.000 1.118 116 L HN 0.383 nan 8.230 nan 0.000 0.494 117 N N 0.911 119.550 118.700 -0.102 0.000 2.407 117 N HA 0.015 4.758 4.740 0.004 0.000 0.182 117 N C 0.666 175.893 175.510 -0.472 0.000 1.079 117 N CA 0.703 53.544 53.050 -0.349 0.000 0.882 117 N CB 0.513 38.655 38.487 -0.575 0.000 1.106 117 N HN 0.543 nan 8.380 nan 0.000 0.461 118 Y N 0.174 120.518 120.300 0.074 0.000 2.886 118 Y HA 0.366 4.918 4.550 0.004 0.000 0.244 118 Y C 0.913 176.845 175.900 0.053 0.000 1.017 118 Y CA -0.200 57.936 58.100 0.060 0.000 1.389 118 Y CB 0.355 38.854 38.460 0.065 0.000 1.477 118 Y HN -0.181 nan 8.280 nan 0.000 0.466 119 I N 2.335 123.043 120.570 0.230 0.000 3.184 119 I HA 0.147 4.320 4.170 0.004 0.000 0.311 119 I C 0.494 176.672 176.117 0.103 0.000 1.243 119 I CA -0.147 61.243 61.300 0.151 0.000 1.393 119 I CB -1.953 36.136 38.000 0.149 0.000 1.471 119 I HN 0.103 nan 8.210 nan 0.000 0.540 120 S N 0.457 116.206 115.700 0.082 0.000 2.672 120 S HA 0.340 4.812 4.470 0.004 0.000 0.276 120 S C 1.200 175.828 174.600 0.047 0.000 1.207 120 S CA -0.617 57.615 58.200 0.053 0.000 1.002 120 S CB 2.312 65.531 63.200 0.031 0.000 0.998 120 S HN 0.364 nan 8.310 nan 0.000 0.542 121 K N 0.350 120.772 120.400 0.037 0.000 2.044 121 K HA -0.193 4.129 4.320 0.004 0.000 0.210 121 K C 1.385 178.003 176.600 0.029 0.000 1.049 121 K CA 2.058 58.364 56.287 0.032 0.000 0.927 121 K CB -0.396 32.119 32.500 0.025 0.000 0.713 121 K HN 0.667 nan 8.250 nan 0.000 0.443 122 D N 0.277 120.691 120.400 0.024 0.000 2.106 122 D HA -0.156 4.486 4.640 0.004 0.000 0.191 122 D C 1.722 178.039 176.300 0.028 0.000 0.997 122 D CA 1.513 55.526 54.000 0.022 0.000 0.834 122 D CB 0.132 40.941 40.800 0.015 0.000 0.956 122 D HN 0.238 nan 8.370 nan 0.000 0.448 123 K N -0.885 119.538 120.400 0.038 0.000 2.242 123 K HA 0.109 4.432 4.320 0.004 0.000 0.200 123 K C 0.784 177.417 176.600 0.056 0.000 1.050 123 K CA 0.281 56.597 56.287 0.049 0.000 0.981 123 K CB 0.557 33.096 32.500 0.064 0.000 0.795 123 K HN -0.147 nan 8.250 nan 0.000 0.477 124 S N 1.188 116.925 115.700 0.061 0.000 2.300 124 S HA 0.224 4.697 4.470 0.004 0.000 0.172 124 S C -2.266 172.365 174.600 0.051 0.000 1.484 124 S CA -1.461 56.775 58.200 0.060 0.000 1.265 124 S CB 0.493 63.740 63.200 0.078 0.000 1.313 124 S HN -0.091 nan 8.310 nan 0.000 0.387 125 P HA -0.037 nan 4.420 nan 0.000 0.219 125 P C 1.603 178.925 177.300 0.036 0.000 1.146 125 P CA 1.260 64.381 63.100 0.036 0.000 0.808 125 P CB -0.209 31.508 31.700 0.029 0.000 0.779 126 G N 0.100 108.921 108.800 0.036 0.000 2.394 126 G HA2 -0.154 3.808 3.960 0.004 0.000 0.214 126 G HA3 -0.154 3.808 3.960 0.004 0.000 0.214 126 G C 1.605 176.528 174.900 0.039 0.000 1.176 126 G CA 0.348 45.468 45.100 0.033 0.000 0.786 126 G HN 0.237 nan 8.290 nan 0.000 0.533 127 L N 0.662 121.914 121.223 0.048 0.000 2.179 127 L HA 0.029 4.372 4.340 0.004 0.000 0.208 127 L C 2.649 179.557 176.870 0.063 0.000 1.096 127 L CA 0.631 55.505 54.840 0.057 0.000 0.779 127 L CB -0.289 41.809 42.059 0.067 0.000 0.922 127 L HN 0.249 nan 8.230 nan 0.000 0.443 128 N N 1.005 119.742 118.700 0.061 0.000 2.188 128 N HA -0.178 4.564 4.740 0.004 0.000 0.184 128 N C 1.813 177.355 175.510 0.053 0.000 1.018 128 N CA 1.512 54.599 53.050 0.062 0.000 0.858 128 N CB 0.200 38.722 38.487 0.058 0.000 0.989 128 N HN 0.294 nan 8.380 nan 0.000 0.426 129 A N 0.443 123.290 122.820 0.045 0.000 1.898 129 A HA 0.036 4.358 4.320 0.004 0.000 0.216 129 A C 2.361 179.969 177.584 0.041 0.000 1.181 129 A CA 1.750 53.810 52.037 0.039 0.000 0.620 129 A CB -1.312 17.707 19.000 0.032 0.000 0.819 129 A HN 0.460 nan 8.150 nan 0.000 0.442 130 G N -0.439 108.387 108.800 0.043 0.000 2.443 130 G HA2 -0.074 3.888 3.960 0.004 0.000 0.219 130 G HA3 -0.074 3.888 3.960 0.004 0.000 0.219 130 G C 1.452 176.384 174.900 0.054 0.000 1.131 130 G CA 1.169 46.295 45.100 0.043 0.000 0.775 130 G HN 0.525 nan 8.290 nan 0.000 0.547 131 L N 1.531 122.792 121.223 0.063 0.000 2.131 131 L HA 0.102 4.444 4.340 0.004 0.000 0.206 131 L C 2.744 179.658 176.870 0.073 0.000 1.087 131 L CA 2.472 57.357 54.840 0.076 0.000 0.767 131 L CB -0.273 41.838 42.059 0.086 0.000 0.917 131 L HN 0.231 nan 8.230 nan 0.000 0.441 132 S N -2.185 113.552 115.700 0.062 0.000 2.524 132 S HA 0.040 4.513 4.470 0.004 0.000 0.216 132 S C 1.486 176.118 174.600 0.053 0.000 0.987 132 S CA 0.285 58.519 58.200 0.057 0.000 0.909 132 S CB -0.543 62.687 63.200 0.050 0.000 0.781 132 S HN 0.549 nan 8.310 nan 0.000 0.521 133 S N 0.763 116.493 115.700 0.050 0.000 2.574 133 S HA 0.691 5.163 4.470 0.004 0.000 0.242 133 S C 0.253 174.881 174.600 0.047 0.000 0.982 133 S CA -0.277 57.950 58.200 0.044 0.000 0.977 133 S CB 0.034 63.255 63.200 0.035 0.000 0.814 133 S HN 0.638 nan 8.310 nan 0.000 0.464 134 A N 1.417 124.273 122.820 0.059 0.000 2.304 134 A HA 0.754 5.076 4.320 0.004 0.000 0.323 134 A C 0.031 177.665 177.584 0.083 0.000 1.195 134 A CA -0.509 51.567 52.037 0.064 0.000 0.826 134 A CB 1.336 20.379 19.000 0.071 0.000 1.184 134 A HN 0.441 nan 8.150 nan 0.000 0.496 135 T N 0.800 115.402 114.554 0.080 0.000 2.893 135 T HA 0.534 4.886 4.350 0.004 0.000 0.291 135 T C -1.017 173.762 174.700 0.131 0.000 1.028 135 T CA -0.407 61.758 62.100 0.107 0.000 0.995 135 T CB 0.875 69.792 68.868 0.081 0.000 1.051 135 T HN 0.594 nan 8.240 nan 0.000 0.470 136 Y N 2.748 123.081 120.300 0.055 0.000 2.319 136 Y HA 0.562 5.114 4.550 0.003 0.000 0.328 136 Y C 0.047 175.975 175.900 0.046 0.000 1.133 136 Y CA 0.276 58.412 58.100 0.059 0.000 1.265 136 Y CB 0.869 39.371 38.460 0.070 0.000 1.218 136 Y HN 0.676 nan 8.280 nan 0.000 0.508 137 S N 3.957 119.365 115.700 -0.487 0.000 2.500 137 S HA 0.737 5.209 4.470 0.004 0.000 0.301 137 S C -0.132 174.265 174.600 -0.338 0.000 1.092 137 S CA -0.044 57.994 58.200 -0.270 0.000 1.030 137 S CB 1.244 64.333 63.200 -0.185 0.000 1.031 137 S HN 1.365 nan 8.310 nan 0.000 0.483 138 G N 4.119 112.874 108.800 -0.075 0.000 2.632 138 G HA2 -0.148 3.814 3.960 0.004 0.000 0.224 138 G HA3 -0.148 3.814 3.960 0.004 0.000 0.224 138 G C -2.920 172.049 174.900 0.115 0.000 1.341 138 G CA -0.911 44.180 45.100 -0.014 0.000 0.880 138 G HN 0.599 nan 8.290 nan 0.000 0.566 139 P HA 0.416 nan 4.420 nan 0.000 0.263 139 P C 0.456 177.890 177.300 0.224 0.000 1.175 139 P CA 0.890 64.068 63.100 0.130 0.000 0.761 139 P CB 0.081 31.840 31.700 0.098 0.000 0.794 140 A N 6.018 128.922 122.820 0.141 0.000 2.584 140 A HA 0.176 4.499 4.320 0.004 0.000 0.239 140 A C -1.647 175.973 177.584 0.060 0.000 1.043 140 A CA -0.730 51.356 52.037 0.082 0.000 0.756 140 A CB -1.299 17.713 19.000 0.021 0.000 0.963 140 A HN 0.449 nan 8.150 nan 0.000 0.511 141 P HA 0.150 nan 4.420 nan 0.000 0.271 141 P C 0.103 177.360 177.300 -0.072 0.000 1.220 141 P CA 0.004 63.117 63.100 0.022 0.000 0.768 141 P CB 0.802 32.478 31.700 -0.040 0.000 0.848 142 R N 1.605 122.017 120.500 -0.146 0.000 2.223 142 R HA 0.102 4.444 4.340 0.004 0.000 0.198 142 R C 0.138 176.137 176.300 -0.501 0.000 0.984 142 R CA 0.691 56.546 56.100 -0.408 0.000 1.018 142 R CB 0.070 29.983 30.300 -0.645 0.000 0.945 142 R HN 0.520 nan 8.270 nan 0.000 0.479 143 Y N -0.945 119.314 120.300 -0.068 0.000 2.468 143 Y HA 0.422 4.973 4.550 0.003 0.000 0.342 143 Y C -0.177 175.644 175.900 -0.131 0.000 1.021 143 Y CA -1.025 57.021 58.100 -0.089 0.000 1.079 143 Y CB 1.847 40.241 38.460 -0.111 0.000 1.226 143 Y HN -0.351 nan 8.280 nan 0.000 0.460 144 V N 4.900 124.835 119.914 0.035 0.000 2.715 144 V HA 0.656 4.778 4.120 0.004 0.000 0.310 144 V C -1.077 174.906 176.094 -0.185 0.000 1.054 144 V CA -0.811 61.398 62.300 -0.152 0.000 0.928 144 V CB 1.457 33.136 31.823 -0.240 0.000 1.007 144 V HN 0.620 nan 8.190 nan 0.000 0.437 145 I N 6.023 126.410 120.570 -0.304 0.000 2.533 145 I HA 0.521 4.693 4.170 0.004 0.000 0.290 145 I C -0.911 175.111 176.117 -0.158 0.000 1.056 145 I CA -0.792 60.365 61.300 -0.239 0.000 1.057 145 I CB 1.737 39.517 38.000 -0.365 0.000 1.240 145 I HN 0.238 nan 8.210 nan 0.000 0.423 146 V N 6.972 126.777 119.914 -0.181 0.000 2.444 146 V HA 0.522 4.645 4.120 0.004 0.000 0.294 146 V C -0.174 175.809 176.094 -0.185 0.000 1.022 146 V CA -0.351 61.827 62.300 -0.205 0.000 0.850 146 V CB 2.431 34.051 31.823 -0.338 0.000 0.992 146 V HN 0.517 nan 8.190 nan 0.000 0.426 147 I N 7.439 127.937 120.570 -0.120 0.000 2.476 147 I HA 0.374 4.546 4.170 0.004 0.000 0.281 147 I C -2.574 173.488 176.117 -0.092 0.000 1.040 147 I CA -1.920 59.318 61.300 -0.105 0.000 1.094 147 I CB 2.766 40.721 38.000 -0.075 0.000 1.219 147 I HN 0.419 nan 8.210 nan 0.000 0.450 148 P HA 0.181 nan 4.420 nan 0.000 0.276 148 P C -0.711 176.615 177.300 0.043 0.000 1.235 148 P CA -0.157 62.921 63.100 -0.036 0.000 0.772 148 P CB 1.318 32.988 31.700 -0.050 0.000 0.871 149 V N 4.163 124.161 119.914 0.141 0.000 2.487 149 V HA 0.463 4.585 4.120 0.004 0.000 0.298 149 V C 0.189 176.453 176.094 0.283 0.000 1.028 149 V CA -0.521 61.917 62.300 0.230 0.000 0.860 149 V CB 1.681 33.682 31.823 0.296 0.000 0.991 149 V HN 0.483 nan 8.190 nan 0.000 0.427 150 K N 4.224 124.763 120.400 0.232 0.000 2.426 150 K HA 0.586 4.908 4.320 0.004 0.000 0.254 150 K C -0.671 176.093 176.600 0.273 0.000 0.936 150 K CA -0.653 55.767 56.287 0.222 0.000 0.801 150 K CB 1.613 34.202 32.500 0.148 0.000 1.139 150 K HN 0.626 nan 8.250 nan 0.000 0.424 151 K N 2.060 122.643 120.400 0.304 0.000 2.087 151 K HA 0.191 4.514 4.320 0.004 0.000 0.255 151 K C 0.109 176.883 176.600 0.290 0.000 0.988 151 K CA -0.980 55.398 56.287 0.151 0.000 0.915 151 K CB 0.766 33.069 32.500 -0.329 0.000 1.043 151 K HN 0.772 nan 8.250 nan 0.000 0.457 152 N N -0.032 118.822 118.700 0.256 0.000 2.418 152 N HA 0.105 4.848 4.740 0.004 0.000 0.283 152 N C 0.534 176.292 175.510 0.413 0.000 1.267 152 N CA -0.020 53.216 53.050 0.309 0.000 0.975 152 N CB 0.236 38.867 38.487 0.241 0.000 1.167 152 N HN 0.484 nan 8.380 nan 0.000 0.581 153 A N -0.651 122.373 122.820 0.341 0.000 1.969 153 A HA -0.114 4.208 4.320 0.004 0.000 0.218 153 A C 1.829 179.582 177.584 0.281 0.000 1.169 153 A CA 0.995 53.233 52.037 0.336 0.000 0.635 153 A CB -0.723 18.407 19.000 0.217 0.000 0.810 153 A HN 0.725 nan 8.150 nan 0.000 0.445 154 E N -0.664 119.691 120.200 0.258 0.000 2.085 154 E HA -0.214 4.139 4.350 0.004 0.000 0.194 154 E C 1.803 178.468 176.600 0.109 0.000 0.994 154 E CA 1.078 57.614 56.400 0.227 0.000 0.801 154 E CB -0.445 29.463 29.700 0.348 0.000 0.743 154 E HN 0.905 nan 8.360 nan 0.000 0.453 155 W N 0.537 121.740 121.300 -0.162 0.000 2.329 155 W HA -0.235 4.427 4.660 0.004 0.000 0.324 155 W C 1.652 177.922 176.519 -0.416 0.000 1.222 155 W CA 1.270 58.206 57.345 -0.682 0.000 1.270 155 W CB -0.959 27.981 29.460 -0.867 0.000 1.167 155 W HN 0.105 nan 8.180 nan 0.000 0.467 156 W N 0.973 122.322 121.300 0.082 0.000 2.387 156 W HA -0.198 4.464 4.660 0.004 0.000 0.272 156 W C 1.990 178.447 176.519 -0.104 0.000 1.224 156 W CA 1.249 58.592 57.345 -0.004 0.000 1.210 156 W CB -0.855 28.687 29.460 0.136 0.000 1.125 156 W HN -0.025 nan 8.180 nan 0.000 0.572 157 N N -0.458 118.309 118.700 0.110 0.000 2.446 157 N HA 0.015 4.757 4.740 0.004 0.000 0.179 157 N C 0.578 176.041 175.510 -0.078 0.000 1.054 157 N CA 0.541 53.612 53.050 0.035 0.000 0.905 157 N CB -0.171 38.352 38.487 0.061 0.000 0.973 157 N HN -0.023 nan 8.380 nan 0.000 0.448 158 M N 0.605 120.069 119.600 -0.226 0.000 2.245 158 M HA 0.064 4.546 4.480 0.004 0.000 0.330 158 M C 0.787 176.934 176.300 -0.255 0.000 1.098 158 M CA -0.230 54.901 55.300 -0.282 0.000 1.172 158 M CB 0.498 32.798 32.600 -0.500 0.000 1.467 158 M HN 0.077 nan 8.290 nan 0.000 0.454 159 S N 1.725 117.317 115.700 -0.180 0.000 2.576 159 S HA 0.132 4.605 4.470 0.004 0.000 0.272 159 S C -1.970 172.541 174.600 -0.148 0.000 1.352 159 S CA -1.081 57.045 58.200 -0.124 0.000 1.021 159 S CB 0.088 63.238 63.200 -0.084 0.000 0.887 159 S HN 0.498 nan 8.310 nan 0.000 0.542 160 P HA -0.007 nan 4.420 nan 0.000 0.225 160 P C 0.811 178.109 177.300 -0.003 0.000 1.148 160 P CA 0.917 64.016 63.100 -0.001 0.000 0.779 160 P CB -0.013 31.713 31.700 0.043 0.000 0.780 161 E N 0.105 120.281 120.200 -0.039 0.000 2.106 161 E HA -0.155 4.197 4.350 0.004 0.000 0.192 161 E C 1.946 178.495 176.600 -0.086 0.000 0.984 161 E CA 1.134 57.512 56.400 -0.037 0.000 0.806 161 E CB -0.611 29.069 29.700 -0.033 0.000 0.750 161 E HN 0.412 nan 8.360 nan 0.000 0.458 162 E N 0.179 120.289 120.200 -0.151 0.000 2.046 162 E HA -0.084 4.269 4.350 0.004 0.000 0.190 162 E C 2.147 178.551 176.600 -0.327 0.000 0.982 162 E CA 0.675 56.949 56.400 -0.210 0.000 0.800 162 E CB -0.013 29.540 29.700 -0.244 0.000 0.756 162 E HN 0.137 nan 8.360 nan 0.000 0.449 163 R N 0.471 120.680 120.500 -0.486 0.000 2.066 163 R HA -0.123 4.219 4.340 0.004 0.000 0.232 163 R C 2.525 178.519 176.300 -0.510 0.000 1.131 163 R CA 0.804 56.457 56.100 -0.746 0.000 0.955 163 R CB -0.525 29.232 30.300 -0.906 0.000 0.851 163 R HN 0.115 nan 8.270 nan 0.000 0.432 164 L N 2.175 123.234 121.223 -0.274 0.000 2.013 164 L HA -0.259 4.084 4.340 0.004 0.000 0.212 164 L C 2.327 179.135 176.870 -0.105 0.000 1.073 164 L CA 1.963 56.732 54.840 -0.118 0.000 0.753 164 L CB -0.578 41.535 42.059 0.091 0.000 0.890 164 L HN 0.067 nan 8.230 nan 0.000 0.432 165 K N -1.029 119.319 120.400 -0.087 0.000 2.074 165 K HA -0.218 4.104 4.320 0.004 0.000 0.209 165 K C 1.824 178.404 176.600 -0.035 0.000 1.048 165 K CA 1.792 58.050 56.287 -0.048 0.000 0.926 165 K CB -0.123 32.350 32.500 -0.044 0.000 0.713 165 K HN 0.395 nan 8.250 nan 0.000 0.444 166 E N 0.020 120.189 120.200 -0.052 0.000 2.216 166 E HA -0.082 4.270 4.350 0.004 0.000 0.192 166 E C 1.922 178.537 176.600 0.026 0.000 0.988 166 E CA 0.713 57.136 56.400 0.039 0.000 0.834 166 E CB -0.002 29.809 29.700 0.185 0.000 0.772 166 E HN 0.391 nan 8.360 nan 0.000 0.479 167 M N 0.286 119.836 119.600 -0.084 0.000 2.288 167 M HA -0.009 4.473 4.480 0.004 0.000 0.266 167 M C 1.771 178.097 176.300 0.042 0.000 1.072 167 M CA 0.932 56.176 55.300 -0.094 0.000 1.132 167 M CB -0.680 31.723 32.600 -0.328 0.000 1.386 167 M HN 0.079 nan 8.290 nan 0.000 0.432 168 E N -0.170 120.045 120.200 0.025 0.000 2.153 168 E HA -0.122 4.230 4.350 0.004 0.000 0.194 168 E C 2.080 178.717 176.600 0.061 0.000 0.988 168 E CA 0.989 57.421 56.400 0.053 0.000 0.811 168 E CB 0.095 29.816 29.700 0.036 0.000 0.746 168 E HN 0.248 nan 8.360 nan 0.000 0.466 169 V N 0.224 120.172 119.914 0.057 0.000 2.407 169 V HA -0.225 3.897 4.120 0.004 0.000 0.245 169 V C 2.139 178.275 176.094 0.070 0.000 1.041 169 V CA 2.011 64.342 62.300 0.052 0.000 1.040 169 V CB -0.544 31.303 31.823 0.041 0.000 0.671 169 V HN 0.331 nan 8.190 nan 0.000 0.455 170 H N 0.887 119.952 119.070 -0.007 0.000 2.319 170 H HA -0.188 4.370 4.556 0.004 0.000 0.297 170 H C 2.283 177.621 175.328 0.017 0.000 1.097 170 H CA 2.546 58.591 56.048 -0.005 0.000 1.285 170 H CB -0.108 29.640 29.762 -0.024 0.000 1.368 170 H HN 0.389 nan 8.280 nan 0.000 0.495 171 T N -0.919 113.718 114.554 0.139 0.000 2.896 171 T HA -0.089 4.263 4.350 0.004 0.000 0.263 171 T C 1.946 176.675 174.700 0.048 0.000 1.050 171 T CA 1.342 63.501 62.100 0.099 0.000 1.140 171 T CB -0.356 68.601 68.868 0.148 0.000 0.877 171 T HN 0.433 nan 8.240 nan 0.000 0.457 172 T N 2.734 117.313 114.554 0.043 0.000 2.652 172 T HA -0.077 4.275 4.350 0.004 0.000 0.267 172 T C -0.340 174.378 174.700 0.030 0.000 1.039 172 T CA 1.378 63.499 62.100 0.035 0.000 1.153 172 T CB -1.172 67.714 68.868 0.029 0.000 0.863 172 T HN 0.422 nan 8.240 nan 0.000 0.428 173 P HA 0.123 nan 4.420 nan 0.000 0.249 173 P C 0.896 178.257 177.300 0.103 0.000 1.229 173 P CA 0.829 63.956 63.100 0.044 0.000 0.788 173 P CB -0.186 31.533 31.700 0.032 0.000 1.072 174 T N -3.871 110.721 114.554 0.063 0.000 3.014 174 T HA 0.168 4.520 4.350 0.004 0.000 0.250 174 T C 1.878 176.670 174.700 0.154 0.000 1.060 174 T CA -0.104 62.066 62.100 0.117 0.000 1.040 174 T CB -0.788 68.031 68.868 -0.081 0.000 0.971 174 T HN -0.047 nan 8.240 nan 0.000 0.497 175 L N 1.193 122.474 121.223 0.097 0.000 2.079 175 L HA -0.064 4.278 4.340 0.004 0.000 0.210 175 L C 3.188 180.101 176.870 0.071 0.000 1.081 175 L CA 1.463 56.355 54.840 0.087 0.000 0.752 175 L CB -0.702 41.394 42.059 0.062 0.000 0.896 175 L HN 0.413 nan 8.230 nan 0.000 0.433 176 A N -1.136 121.704 122.820 0.034 0.000 2.076 176 A HA -0.223 4.099 4.320 0.004 0.000 0.220 176 A C 1.779 179.283 177.584 -0.134 0.000 1.160 176 A CA 1.235 53.233 52.037 -0.065 0.000 0.653 176 A CB -0.690 18.229 19.000 -0.135 0.000 0.801 176 A HN 0.451 nan 8.150 nan 0.000 0.455 177 Y N -0.542 119.754 120.300 -0.007 0.000 2.529 177 Y HA 0.180 4.732 4.550 0.004 0.000 0.290 177 Y C 1.722 177.653 175.900 0.051 0.000 1.177 177 Y CA 0.248 58.350 58.100 0.003 0.000 1.305 177 Y CB -0.039 38.408 38.460 -0.023 0.000 1.047 177 Y HN 0.204 nan 8.280 nan 0.000 0.522 178 L N -0.484 120.835 121.223 0.159 0.000 2.478 178 L HA -0.098 4.245 4.340 0.004 0.000 0.223 178 L C 2.010 178.959 176.870 0.132 0.000 1.140 178 L CA 0.571 55.518 54.840 0.178 0.000 0.842 178 L CB -0.307 41.845 42.059 0.156 0.000 0.953 178 L HN 0.225 nan 8.230 nan 0.000 0.452 179 V N -4.447 115.466 119.914 -0.001 0.000 3.041 179 V HA 0.015 4.137 4.120 0.004 0.000 0.260 179 V C 1.657 177.500 176.094 -0.419 0.000 1.105 179 V CA 1.197 63.395 62.300 -0.169 0.000 1.125 179 V CB -0.390 31.338 31.823 -0.157 0.000 0.730 179 V HN 0.353 nan 8.190 nan 0.000 0.479 180 N N -0.274 118.342 118.700 -0.139 0.000 2.407 180 N HA 0.261 5.003 4.740 0.004 0.000 0.182 180 N C -0.070 175.612 175.510 0.285 0.000 1.079 180 N CA 0.567 53.593 53.050 -0.041 0.000 0.882 180 N CB 1.487 40.035 38.487 0.101 0.000 1.106 180 N HN 0.411 nan 8.380 nan 0.000 0.461 181 V N 1.061 121.232 119.914 0.428 0.000 2.733 181 V HA 0.328 4.450 4.120 0.004 0.000 0.306 181 V C -0.611 175.764 176.094 0.468 0.000 1.084 181 V CA -0.933 61.642 62.300 0.458 0.000 0.905 181 V CB 2.658 34.720 31.823 0.398 0.000 1.010 181 V HN -0.114 nan 8.190 nan 0.000 0.424 182 K N 3.846 124.458 120.400 0.352 0.000 2.110 182 K HA 0.792 5.115 4.320 0.004 0.000 0.263 182 K C -0.361 176.421 176.600 0.304 0.000 0.975 182 K CA -0.792 55.642 56.287 0.245 0.000 0.895 182 K CB 1.687 34.216 32.500 0.048 0.000 1.060 182 K HN 0.791 nan 8.250 nan 0.000 0.448 183 R N 0.929 121.572 120.500 0.239 0.000 2.725 183 R HA 0.535 4.877 4.340 0.004 0.000 0.277 183 R C -1.320 175.017 176.300 0.061 0.000 0.987 183 R CA -1.171 55.004 56.100 0.124 0.000 0.901 183 R CB 1.841 32.308 30.300 0.279 0.000 1.207 183 R HN 0.390 nan 8.270 nan 0.000 0.463 184 K N 1.862 122.246 120.400 -0.026 0.000 2.477 184 K HA 0.514 4.836 4.320 0.004 0.000 0.255 184 K C -1.922 174.589 176.600 -0.149 0.000 0.952 184 K CA -1.020 55.233 56.287 -0.057 0.000 0.826 184 K CB 2.182 34.663 32.500 -0.031 0.000 1.331 184 K HN 0.523 nan 8.250 nan 0.000 0.437 185 L N 3.462 124.548 121.223 -0.229 0.000 2.381 185 L HA 0.515 4.857 4.340 0.004 0.000 0.274 185 L C -1.963 174.750 176.870 -0.262 0.000 0.988 185 L CA -0.226 54.510 54.840 -0.172 0.000 0.824 185 L CB 1.115 43.101 42.059 -0.123 0.000 1.263 185 L HN 0.608 nan 8.230 nan 0.000 0.410 186 Y N 2.816 123.145 120.300 0.049 0.000 2.446 186 Y HA 0.602 5.155 4.550 0.004 0.000 0.338 186 Y C -0.361 175.591 175.900 0.087 0.000 1.055 186 Y CA -0.399 57.786 58.100 0.142 0.000 1.101 186 Y CB 1.572 40.147 38.460 0.191 0.000 1.221 186 Y HN 0.582 nan 8.280 nan 0.000 0.460 187 H N -0.618 118.643 119.070 0.318 0.000 2.472 187 H HA 0.492 5.051 4.556 0.004 0.000 0.338 187 H C -0.152 175.256 175.328 0.133 0.000 1.133 187 H CA -0.595 55.600 56.048 0.245 0.000 1.216 187 H CB 1.841 31.732 29.762 0.216 0.000 1.497 187 H HN 0.626 nan 8.280 nan 0.000 0.500 188 S N 0.131 115.888 115.700 0.094 0.000 2.684 188 S HA 0.048 4.520 4.470 0.004 0.000 0.268 188 S C 0.057 174.646 174.600 -0.019 0.000 1.075 188 S CA -0.299 57.933 58.200 0.053 0.000 1.184 188 S CB 0.520 63.737 63.200 0.028 0.000 1.129 188 S HN 0.652 nan 8.310 nan 0.000 0.630 189 T N 2.177 116.673 114.554 -0.096 0.000 2.905 189 T HA 0.378 4.730 4.350 0.004 0.000 0.299 189 T C 1.472 176.122 174.700 -0.083 0.000 1.024 189 T CA 1.133 63.149 62.100 -0.140 0.000 1.151 189 T CB 0.361 69.064 68.868 -0.275 0.000 0.987 189 T HN 0.585 nan 8.240 nan 0.000 0.535 190 G N 2.010 110.767 108.800 -0.071 0.000 2.304 190 G HA2 -0.279 3.684 3.960 0.004 0.000 0.252 190 G HA3 -0.279 3.684 3.960 0.004 0.000 0.252 190 G C 0.791 175.686 174.900 -0.009 0.000 1.014 190 G CA 0.473 45.547 45.100 -0.043 0.000 0.619 190 G HN 0.645 nan 8.290 nan 0.000 0.525 191 L N -0.864 120.367 121.223 0.012 0.000 2.316 191 L HA 0.433 4.775 4.340 0.004 0.000 0.207 191 L C 1.110 177.995 176.870 0.024 0.000 1.070 191 L CA 0.906 55.769 54.840 0.038 0.000 0.820 191 L CB 0.116 42.233 42.059 0.098 0.000 0.992 191 L HN 0.244 nan 8.230 nan 0.000 0.466 192 D N -1.939 118.471 120.400 0.017 0.000 2.744 192 D HA 0.176 4.818 4.640 0.004 0.000 0.304 192 D C -0.925 175.371 176.300 -0.005 0.000 1.179 192 D CA -0.559 53.445 54.000 0.007 0.000 1.024 192 D CB 1.414 42.225 40.800 0.018 0.000 1.453 192 D HN -0.181 nan 8.370 nan 0.000 0.529 193 D N 0.545 120.942 120.400 -0.005 0.000 3.085 193 D HA 0.198 4.841 4.640 0.004 0.000 0.243 193 D C -0.559 175.741 176.300 0.001 0.000 1.232 193 D CA 0.549 54.547 54.000 -0.003 0.000 0.913 193 D CB 0.089 40.887 40.800 -0.003 0.000 1.108 193 D HN 0.091 nan 8.370 nan 0.000 0.468 194 T N -1.048 113.501 114.554 -0.009 0.000 2.827 194 T HA 0.063 4.416 4.350 0.004 0.000 0.328 194 T C -0.068 174.586 174.700 -0.076 0.000 1.598 194 T CA -0.595 61.499 62.100 -0.010 0.000 1.043 194 T CB 1.714 70.582 68.868 0.001 0.000 1.447 194 T HN -0.246 nan 8.240 nan 0.000 0.491 195 D N 0.779 121.091 120.400 -0.147 0.000 2.183 195 D HA 0.241 4.883 4.640 0.004 0.000 0.205 195 D C 0.113 175.856 176.300 -0.929 0.000 0.962 195 D CA 1.354 55.051 54.000 -0.504 0.000 0.849 195 D CB 0.192 40.697 40.800 -0.492 0.000 0.978 195 D HN 0.432 nan 8.370 nan 0.000 0.488 196 F N -0.536 119.477 119.950 0.104 0.000 2.613 196 F HA 0.482 5.012 4.527 0.004 0.000 0.310 196 F C -0.367 175.433 175.800 0.000 0.000 1.085 196 F CA -1.093 56.925 58.000 0.029 0.000 0.945 196 F CB 1.703 40.691 39.000 -0.020 0.000 1.298 196 F HN -0.387 nan 8.300 nan 0.000 0.455 197 I N 1.717 122.398 120.570 0.185 0.000 2.410 197 I HA 0.423 4.595 4.170 0.004 0.000 0.286 197 I C -0.645 175.496 176.117 0.041 0.000 1.009 197 I CA -0.620 60.683 61.300 0.005 0.000 1.111 197 I CB 1.904 39.815 38.000 -0.147 0.000 1.262 197 I HN 0.661 nan 8.210 nan 0.000 0.443 198 T N 2.234 116.757 114.554 -0.053 0.000 2.823 198 T HA 0.532 4.885 4.350 0.004 0.000 0.279 198 T C -0.985 173.541 174.700 -0.290 0.000 0.998 198 T CA -0.735 61.283 62.100 -0.137 0.000 0.994 198 T CB 1.746 70.590 68.868 -0.040 0.000 0.960 198 T HN 0.430 nan 8.240 nan 0.000 0.448 199 Y N 2.894 122.822 120.300 -0.620 0.000 2.361 199 Y HA 0.658 5.211 4.550 0.004 0.000 0.337 199 Y C -2.077 173.343 175.900 -0.800 0.000 0.965 199 Y CA -1.811 56.022 58.100 -0.445 0.000 1.091 199 Y CB 1.171 39.673 38.460 0.070 0.000 1.182 199 Y HN 0.704 nan 8.280 nan 0.000 0.450 200 F N 3.235 122.880 119.950 -0.509 0.000 2.563 200 F HA 0.556 5.085 4.527 0.004 0.000 0.316 200 F C -0.559 174.879 175.800 -0.603 0.000 1.076 200 F CA -1.005 56.751 58.000 -0.405 0.000 0.921 200 F CB 2.192 41.051 39.000 -0.235 0.000 1.209 200 F HN 0.392 nan 8.300 nan 0.000 0.462 201 E N 0.815 120.927 120.200 -0.147 0.000 2.224 201 E HA 0.577 4.929 4.350 0.004 0.000 0.265 201 E C -0.913 175.688 176.600 0.001 0.000 0.878 201 E CA -0.642 55.677 56.400 -0.135 0.000 0.759 201 E CB 2.602 32.242 29.700 -0.100 0.000 1.164 201 E HN 0.613 nan 8.360 nan 0.000 0.414 202 T N 0.695 115.260 114.554 0.019 0.000 2.787 202 T HA 0.212 4.564 4.350 0.004 0.000 0.297 202 T C -0.884 173.948 174.700 0.221 0.000 1.221 202 T CA -0.401 61.791 62.100 0.154 0.000 1.006 202 T CB 1.665 70.594 68.868 0.102 0.000 1.328 202 T HN 0.430 nan 8.240 nan 0.000 0.509 203 D N -0.126 120.436 120.400 0.269 0.000 2.479 203 D HA 0.235 4.878 4.640 0.004 0.000 0.216 203 D C -0.471 175.988 176.300 0.266 0.000 1.110 203 D CA -0.060 54.120 54.000 0.299 0.000 0.841 203 D CB 0.494 41.417 40.800 0.206 0.000 1.040 203 D HN 0.364 nan 8.370 nan 0.000 0.505 204 D N 0.707 121.214 120.400 0.178 0.000 2.472 204 D HA 0.165 4.807 4.640 0.004 0.000 0.234 204 D C 1.135 177.476 176.300 0.069 0.000 1.088 204 D CA -0.261 53.807 54.000 0.112 0.000 0.882 204 D CB 0.957 41.821 40.800 0.106 0.000 1.037 204 D HN 0.110 nan 8.370 nan 0.000 0.520 205 L N 1.808 123.007 121.223 -0.040 0.000 2.131 205 L HA -0.081 4.262 4.340 0.004 0.000 0.206 205 L C 2.188 179.062 176.870 0.007 0.000 1.087 205 L CA 0.818 55.603 54.840 -0.092 0.000 0.767 205 L CB -0.232 41.641 42.059 -0.309 0.000 0.917 205 L HN 0.339 nan 8.230 nan 0.000 0.441 206 T N 0.243 114.797 114.554 -0.000 0.000 2.720 206 T HA -0.237 4.116 4.350 0.004 0.000 0.268 206 T C 2.049 176.778 174.700 0.049 0.000 1.037 206 T CA 1.411 63.519 62.100 0.014 0.000 1.144 206 T CB -0.331 68.544 68.868 0.012 0.000 0.864 206 T HN 0.444 nan 8.240 nan 0.000 0.444 207 A N 1.174 124.052 122.820 0.095 0.000 1.883 207 A HA -0.086 4.236 4.320 0.004 0.000 0.217 207 A C 2.043 179.717 177.584 0.150 0.000 1.186 207 A CA 1.602 53.749 52.037 0.184 0.000 0.624 207 A CB -1.101 18.026 19.000 0.212 0.000 0.822 207 A HN 0.459 nan 8.150 nan 0.000 0.444 208 F N 1.368 121.284 119.950 -0.058 0.000 2.171 208 F HA -0.178 4.351 4.527 0.004 0.000 0.300 208 F C 2.180 177.827 175.800 -0.255 0.000 1.090 208 F CA 1.781 59.664 58.000 -0.195 0.000 1.293 208 F CB -0.305 38.574 39.000 -0.201 0.000 1.013 208 F HN 0.429 nan 8.300 nan 0.000 0.486 209 N N 0.193 118.824 118.700 -0.114 0.000 2.084 209 N HA -0.240 4.502 4.740 0.004 0.000 0.190 209 N C 1.587 176.963 175.510 -0.224 0.000 1.030 209 N CA 1.444 54.385 53.050 -0.183 0.000 0.849 209 N CB -0.350 38.091 38.487 -0.077 0.000 1.012 209 N HN 0.276 nan 8.380 nan 0.000 0.423 210 N N 1.265 119.884 118.700 -0.136 0.000 2.205 210 N HA -0.153 4.589 4.740 0.004 0.000 0.186 210 N C 1.785 177.126 175.510 -0.281 0.000 1.015 210 N CA 0.537 53.530 53.050 -0.095 0.000 0.862 210 N CB -0.424 38.107 38.487 0.073 0.000 0.986 210 N HN 0.328 nan 8.380 nan 0.000 0.429 211 L N 0.638 121.481 121.223 -0.634 0.000 2.027 211 L HA 0.003 4.345 4.340 0.004 0.000 0.206 211 L C 2.037 178.458 176.870 -0.748 0.000 1.074 211 L CA 1.532 55.692 54.840 -1.133 0.000 0.745 211 L CB -0.586 40.592 42.059 -1.469 0.000 0.898 211 L HN 0.029 nan 8.230 nan 0.000 0.433 212 M N -0.949 118.217 119.600 -0.724 0.000 2.229 212 M HA -0.127 4.356 4.480 0.004 0.000 0.264 212 M C 2.316 178.509 176.300 -0.178 0.000 1.063 212 M CA 1.515 56.516 55.300 -0.498 0.000 1.114 212 M CB -0.945 31.303 32.600 -0.586 0.000 1.387 212 M HN 0.326 nan 8.290 nan 0.000 0.420 213 L N -1.215 119.900 121.223 -0.180 0.000 2.017 213 L HA -0.200 4.142 4.340 0.004 0.000 0.208 213 L C 2.623 179.455 176.870 -0.062 0.000 1.073 213 L CA 1.042 55.842 54.840 -0.068 0.000 0.745 213 L CB -0.889 41.130 42.059 -0.066 0.000 0.894 213 L HN 0.244 nan 8.230 nan 0.000 0.432 214 S N -0.237 115.392 115.700 -0.118 0.000 2.392 214 S HA -0.185 4.288 4.470 0.004 0.000 0.232 214 S C 1.756 176.309 174.600 -0.079 0.000 1.041 214 S CA 1.387 59.530 58.200 -0.095 0.000 1.026 214 S CB -0.107 63.009 63.200 -0.140 0.000 0.845 214 S HN 0.183 nan 8.310 nan 0.000 0.465 215 L N 0.393 121.573 121.223 -0.072 0.000 2.477 215 L HA 0.406 4.748 4.340 0.004 0.000 0.220 215 L C 2.265 179.171 176.870 0.059 0.000 1.106 215 L CA 0.923 55.767 54.840 0.006 0.000 0.851 215 L CB -1.143 40.946 42.059 0.050 0.000 0.994 215 L HN 0.299 nan 8.230 nan 0.000 0.462 216 A N -1.269 121.599 122.820 0.080 0.000 2.066 216 A HA -0.133 4.189 4.320 0.004 0.000 0.218 216 A C 1.967 179.491 177.584 -0.101 0.000 1.157 216 A CA 0.867 52.882 52.037 -0.037 0.000 0.670 216 A CB -0.203 18.859 19.000 0.104 0.000 0.804 216 A HN 0.505 nan 8.150 nan 0.000 0.453 217 Q N -0.244 119.522 119.800 -0.057 0.000 2.360 217 Q HA 0.170 4.512 4.340 0.004 0.000 0.202 217 Q C 0.349 176.311 176.000 -0.062 0.000 0.915 217 Q CA 0.202 55.970 55.803 -0.060 0.000 0.943 217 Q CB 0.328 29.042 28.738 -0.039 0.000 1.064 217 Q HN 0.633 nan 8.270 nan 0.000 0.511 218 V N -2.498 117.376 119.914 -0.066 0.000 2.966 218 V HA 0.261 4.383 4.120 0.004 0.000 0.317 218 V C 1.105 177.154 176.094 -0.075 0.000 1.070 218 V CA -0.843 61.428 62.300 -0.049 0.000 1.008 218 V CB 1.798 33.610 31.823 -0.018 0.000 1.070 218 V HN -0.019 nan 8.190 nan 0.000 0.457 219 K N 0.416 120.795 120.400 -0.035 0.000 2.089 219 K HA -0.256 4.067 4.320 0.004 0.000 0.210 219 K C 1.978 178.577 176.600 -0.002 0.000 1.048 219 K CA 2.412 58.686 56.287 -0.022 0.000 0.926 219 K CB -0.151 32.392 32.500 0.071 0.000 0.714 219 K HN 0.976 nan 8.250 nan 0.000 0.448 220 E N 0.714 120.930 120.200 0.027 0.000 2.086 220 E HA -0.293 4.059 4.350 0.004 0.000 0.200 220 E C 1.840 178.209 176.600 -0.384 0.000 1.012 220 E CA 1.601 57.965 56.400 -0.061 0.000 0.812 220 E CB -0.262 29.326 29.700 -0.187 0.000 0.743 220 E HN 0.424 nan 8.360 nan 0.000 0.453 221 N N 0.307 118.743 118.700 -0.440 0.000 2.334 221 N HA -0.202 4.540 4.740 0.004 0.000 0.187 221 N C 1.452 176.603 175.510 -0.598 0.000 1.016 221 N CA 0.859 53.512 53.050 -0.661 0.000 0.879 221 N CB 0.001 38.183 38.487 -0.509 0.000 0.965 221 N HN 0.138 nan 8.380 nan 0.000 0.438 222 K N -0.640 119.458 120.400 -0.504 0.000 2.442 222 K HA -0.112 4.211 4.320 0.004 0.000 0.198 222 K C 0.662 176.855 176.600 -0.678 0.000 1.044 222 K CA 0.885 56.822 56.287 -0.584 0.000 0.948 222 K CB 0.005 32.087 32.500 -0.696 0.000 0.762 222 K HN 0.289 nan 8.250 nan 0.000 0.472 223 F N -0.644 119.074 119.950 -0.388 0.000 2.704 223 F HA 0.090 4.620 4.527 0.004 0.000 0.304 223 F C 0.578 176.217 175.800 -0.268 0.000 1.094 223 F CA -0.510 57.322 58.000 -0.280 0.000 1.275 223 F CB 0.210 39.050 39.000 -0.266 0.000 1.073 223 F HN -0.060 nan 8.300 nan 0.000 0.586 224 H N 1.120 120.111 119.070 -0.133 0.000 2.886 224 H HA 0.121 4.679 4.556 0.004 0.000 0.329 224 H C 1.236 176.536 175.328 -0.047 0.000 1.044 224 H CA 0.231 56.199 56.048 -0.134 0.000 1.456 224 H CB 1.465 31.025 29.762 -0.337 0.000 1.464 224 H HN 0.103 nan 8.280 nan 0.000 0.573 225 V N 1.158 121.169 119.914 0.162 0.000 3.645 225 V HA 0.317 4.439 4.120 0.004 0.000 0.275 225 V C 0.803 176.972 176.094 0.124 0.000 1.356 225 V CA 0.160 62.532 62.300 0.119 0.000 1.051 225 V CB 0.271 32.163 31.823 0.115 0.000 0.828 225 V HN 0.539 nan 8.190 nan 0.000 0.441 226 R N -0.524 120.070 120.500 0.156 0.000 2.522 226 R HA 0.390 4.732 4.340 0.004 0.000 0.283 226 R C -2.614 173.806 176.300 0.200 0.000 1.074 226 R CA -0.413 55.775 56.100 0.148 0.000 0.925 226 R CB 2.056 32.420 30.300 0.106 0.000 1.205 226 R HN 0.316 nan 8.270 nan 0.000 0.436 227 W N 5.496 126.743 121.300 -0.089 0.000 1.752 227 W HA 0.423 5.086 4.660 0.005 0.000 0.308 227 W C -0.410 176.046 176.519 -0.104 0.000 0.978 227 W CA 0.689 57.925 57.345 -0.183 0.000 1.401 227 W CB 0.622 29.919 29.460 -0.272 0.000 1.522 227 W HN 1.035 nan 8.180 nan 0.000 0.359 228 G N 0.792 109.564 108.800 -0.046 0.000 2.295 228 G HA2 0.186 4.148 3.960 0.004 0.000 0.195 228 G HA3 0.186 4.148 3.960 0.004 0.000 0.195 228 G C 0.192 175.071 174.900 -0.036 0.000 1.269 228 G CA -0.035 45.014 45.100 -0.085 0.000 1.170 228 G HN 0.949 nan 8.290 nan 0.000 0.511 229 S N 0.435 116.116 115.700 -0.032 0.000 3.484 229 S HA -0.089 4.384 4.470 0.004 0.000 0.384 229 S C -1.876 172.708 174.600 -0.027 0.000 0.932 229 S CA 1.393 59.584 58.200 -0.016 0.000 1.293 229 S CB -1.551 61.657 63.200 0.013 0.000 0.919 229 S HN 1.071 nan 8.310 nan 0.000 0.540 230 P HA 0.505 nan 4.420 nan 0.000 0.292 230 P C -0.617 176.619 177.300 -0.107 0.000 1.300 230 P CA -0.591 62.467 63.100 -0.070 0.000 0.900 230 P CB 1.001 32.657 31.700 -0.074 0.000 1.139 231 T N 1.404 115.893 114.554 -0.108 0.000 2.782 231 T HA 0.283 4.635 4.350 0.004 0.000 0.298 231 T C 0.070 174.685 174.700 -0.141 0.000 0.944 231 T CA 0.125 62.144 62.100 -0.135 0.000 1.001 231 T CB -0.692 68.097 68.868 -0.132 0.000 0.932 231 T HN 0.264 nan 8.240 nan 0.000 0.524 232 T N 5.128 119.567 114.554 -0.192 0.000 2.743 232 T HA 0.493 4.845 4.350 0.004 0.000 0.292 232 T C -0.371 174.209 174.700 -0.200 0.000 0.972 232 T CA -0.706 61.257 62.100 -0.228 0.000 0.967 232 T CB 0.466 69.090 68.868 -0.406 0.000 0.926 232 T HN 0.399 nan 8.240 nan 0.000 0.459 233 L N 3.115 124.271 121.223 -0.111 0.000 2.356 233 L HA 0.921 5.264 4.340 0.004 0.000 0.277 233 L C -0.112 176.782 176.870 0.040 0.000 0.996 233 L CA 0.011 54.809 54.840 -0.070 0.000 0.822 233 L CB 1.243 43.240 42.059 -0.104 0.000 1.256 233 L HN 0.683 nan 8.230 nan 0.000 0.413 234 G N 1.864 110.742 108.800 0.130 0.000 3.003 234 G HA2 0.575 4.537 3.960 0.004 0.000 0.243 234 G HA3 0.575 4.537 3.960 0.004 0.000 0.243 234 G C -1.285 173.755 174.900 0.233 0.000 1.176 234 G CA -0.374 44.860 45.100 0.224 0.000 0.812 234 G HN 0.567 nan 8.290 nan 0.000 0.584 235 T N 0.502 115.179 114.554 0.205 0.000 2.928 235 T HA 0.524 4.876 4.350 0.004 0.000 0.296 235 T C -0.583 174.067 174.700 -0.084 0.000 1.000 235 T CA -0.238 61.885 62.100 0.037 0.000 0.989 235 T CB 0.832 69.762 68.868 0.103 0.000 1.005 235 T HN 0.351 nan 8.240 nan 0.000 0.442 236 I N 5.857 126.255 120.570 -0.286 0.000 2.395 236 I HA 0.434 4.606 4.170 0.004 0.000 0.289 236 I C 0.363 176.071 176.117 -0.682 0.000 1.023 236 I CA -0.353 60.807 61.300 -0.234 0.000 1.350 236 I CB 0.480 38.432 38.000 -0.079 0.000 1.409 236 I HN 0.602 nan 8.210 nan 0.000 0.507 237 H N 2.545 121.558 119.070 -0.094 0.000 2.918 237 H HA 0.226 4.784 4.556 0.003 0.000 0.303 237 H C -0.722 174.506 175.328 -0.167 0.000 1.380 237 H CA -0.880 55.099 56.048 -0.114 0.000 1.134 237 H CB 1.511 31.212 29.762 -0.101 0.000 1.842 237 H HN 0.512 nan 8.280 nan 0.000 0.533 238 S N 1.644 117.355 115.700 0.017 0.000 2.565 238 S HA 0.100 4.573 4.470 0.004 0.000 0.276 238 S C -1.708 172.833 174.600 -0.097 0.000 1.326 238 S CA -0.918 57.245 58.200 -0.062 0.000 1.045 238 S CB 1.568 64.745 63.200 -0.038 0.000 0.918 238 S HN 0.325 nan 8.310 nan 0.000 0.505 239 P HA -0.312 nan 4.420 nan 0.000 0.219 239 P C 1.331 178.559 177.300 -0.120 0.000 1.159 239 P CA 2.411 65.424 63.100 -0.145 0.000 0.944 239 P CB -0.201 31.462 31.700 -0.061 0.000 0.792 240 E N -0.804 119.355 120.200 -0.069 0.000 2.150 240 E HA -0.188 4.164 4.350 0.004 0.000 0.193 240 E C 1.646 178.198 176.600 -0.079 0.000 0.985 240 E CA 1.169 57.535 56.400 -0.057 0.000 0.814 240 E CB -0.961 28.722 29.700 -0.028 0.000 0.752 240 E HN 0.164 nan 8.360 nan 0.000 0.466 241 D N 0.830 121.178 120.400 -0.086 0.000 2.144 241 D HA -0.110 4.533 4.640 0.004 0.000 0.199 241 D C 2.077 178.266 176.300 -0.185 0.000 0.984 241 D CA 1.017 54.943 54.000 -0.122 0.000 0.834 241 D CB -0.018 40.719 40.800 -0.105 0.000 0.955 241 D HN 0.131 nan 8.370 nan 0.000 0.465 242 V N 1.323 121.130 119.914 -0.178 0.000 2.307 242 V HA -0.205 3.918 4.120 0.004 0.000 0.245 242 V C 2.420 178.381 176.094 -0.223 0.000 1.045 242 V CA 0.939 63.115 62.300 -0.207 0.000 1.024 242 V CB -0.288 31.392 31.823 -0.239 0.000 0.651 242 V HN 0.177 nan 8.190 nan 0.000 0.449 243 I N 0.050 120.486 120.570 -0.223 0.000 2.264 243 I HA -0.220 3.953 4.170 0.004 0.000 0.248 243 I C 2.422 178.498 176.117 -0.069 0.000 1.111 243 I CA 1.617 62.806 61.300 -0.186 0.000 1.382 243 I CB -1.290 36.635 38.000 -0.126 0.000 1.060 243 I HN 0.380 nan 8.210 nan 0.000 0.418 244 K N 0.832 121.190 120.400 -0.069 0.000 2.057 244 K HA -0.117 4.206 4.320 0.004 0.000 0.207 244 K C 2.138 178.719 176.600 -0.031 0.000 1.049 244 K CA 1.623 57.886 56.287 -0.040 0.000 0.931 244 K CB -0.133 32.332 32.500 -0.058 0.000 0.714 244 K HN 0.310 nan 8.250 nan 0.000 0.440 245 A N 0.825 123.602 122.820 -0.073 0.000 2.066 245 A HA -0.036 4.287 4.320 0.004 0.000 0.218 245 A C 1.862 179.455 177.584 0.015 0.000 1.157 245 A CA 0.899 52.901 52.037 -0.057 0.000 0.670 245 A CB -0.303 18.619 19.000 -0.130 0.000 0.804 245 A HN 0.163 nan 8.150 nan 0.000 0.453 246 L N -0.984 120.259 121.223 0.034 0.000 2.554 246 L HA 0.053 4.395 4.340 0.004 0.000 0.226 246 L C 2.714 179.795 176.870 0.351 0.000 1.137 246 L CA 0.390 55.316 54.840 0.144 0.000 0.863 246 L CB -0.410 41.658 42.059 0.016 0.000 0.985 246 L HN 0.382 nan 8.230 nan 0.000 0.451 247 A N 0.817 123.775 122.820 0.229 0.000 1.835 247 A HA -0.159 4.163 4.320 0.004 0.000 0.215 247 A C 0.930 178.556 177.584 0.070 0.000 1.199 247 A CA 1.652 53.793 52.037 0.173 0.000 0.615 247 A CB -0.603 18.430 19.000 0.055 0.000 0.838 247 A HN 0.468 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.428 120.400 0.047 0.000 6.856 248 D HA 0.000 4.642 4.640 0.004 0.000 0.175 248 D CA 0.000 54.009 54.000 0.015 0.000 0.868 248 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683