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 3bbb_1_F DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.543 177.584 -0.069 0.000 1.274 2 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 2 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 3 N N 0.950 119.618 118.700 -0.053 0.000 2.410 3 N HA 0.601 5.341 4.740 -0.001 0.000 0.287 3 N C -0.920 174.567 175.510 -0.037 0.000 1.044 3 N CA -0.370 52.650 53.050 -0.049 0.000 0.881 3 N CB 1.171 39.637 38.487 -0.034 0.000 1.405 3 N HN 0.650 nan 8.380 nan 0.000 0.490 4 L N 0.683 121.884 121.223 -0.037 0.000 2.479 4 L HA 0.321 4.660 4.340 -0.001 0.000 0.248 4 L C 1.275 178.151 176.870 0.010 0.000 1.205 4 L CA -0.584 54.244 54.840 -0.020 0.000 0.817 4 L CB 0.333 42.378 42.059 -0.024 0.000 1.162 4 L HN 0.512 nan 8.230 nan 0.000 0.486 5 E N 0.249 120.465 120.200 0.027 0.000 2.437 5 E HA 0.038 4.387 4.350 -0.001 0.000 0.263 5 E C -0.928 175.692 176.600 0.034 0.000 1.030 5 E CA 0.020 56.440 56.400 0.033 0.000 0.934 5 E CB 0.586 30.311 29.700 0.042 0.000 0.943 5 E HN 0.324 nan 8.360 nan 0.000 0.444 6 R N 1.526 122.046 120.500 0.033 0.000 2.807 6 R HA 0.476 4.816 4.340 -0.001 0.000 0.276 6 R C -0.856 175.479 176.300 0.058 0.000 0.979 6 R CA -0.658 55.466 56.100 0.039 0.000 0.928 6 R CB 2.285 32.606 30.300 0.035 0.000 1.191 6 R HN 0.410 nan 8.270 nan 0.000 0.471 7 T N 0.766 115.364 114.554 0.073 0.000 2.906 7 T HA 0.535 4.885 4.350 -0.001 0.000 0.295 7 T C -1.699 173.113 174.700 0.186 0.000 1.075 7 T CA -0.604 61.565 62.100 0.114 0.000 1.005 7 T CB 0.726 69.628 68.868 0.056 0.000 1.136 7 T HN 0.351 nan 8.240 nan 0.000 0.498 8 F N 5.358 125.361 119.950 0.088 0.000 2.410 8 F HA 0.695 5.222 4.527 -0.001 0.000 0.349 8 F C -1.001 174.853 175.800 0.090 0.000 1.117 8 F CA -1.267 56.797 58.000 0.107 0.000 1.104 8 F CB 0.514 39.605 39.000 0.152 0.000 1.122 8 F HN 0.293 nan 8.300 nan 0.000 0.483 9 I N 5.861 126.048 120.570 -0.638 0.000 2.436 9 I HA 0.536 4.705 4.170 -0.001 0.000 0.289 9 I C -0.533 175.097 176.117 -0.813 0.000 1.010 9 I CA -0.871 60.109 61.300 -0.533 0.000 1.098 9 I CB 1.084 38.858 38.000 -0.376 0.000 1.266 9 I HN 0.729 nan 8.210 nan 0.000 0.434 10 A N 7.426 129.912 122.820 -0.557 0.000 2.330 10 A HA 0.763 5.082 4.320 -0.001 0.000 0.313 10 A C -0.487 177.009 177.584 -0.146 0.000 1.124 10 A CA -0.538 51.225 52.037 -0.457 0.000 0.774 10 A CB 0.944 19.656 19.000 -0.480 0.000 1.198 10 A HN 0.633 nan 8.150 nan 0.000 0.465 11 I N 3.152 123.668 120.570 -0.091 0.000 2.379 11 I HA 0.110 4.279 4.170 -0.001 0.000 0.290 11 I C 0.583 176.720 176.117 0.034 0.000 1.063 11 I CA -0.086 61.216 61.300 0.004 0.000 1.351 11 I CB 0.797 38.813 38.000 0.026 0.000 1.410 11 I HN 0.662 nan 8.210 nan 0.000 0.505 12 K N 7.450 127.896 120.400 0.076 0.000 2.149 12 K HA 0.139 4.458 4.320 -0.001 0.000 0.245 12 K C -1.552 175.096 176.600 0.079 0.000 1.024 12 K CA -1.177 55.170 56.287 0.100 0.000 0.899 12 K CB 0.215 32.830 32.500 0.192 0.000 1.038 12 K HN 0.235 nan 8.250 nan 0.000 0.496 13 P HA -0.194 nan 4.420 nan 0.000 0.218 13 P C 0.435 177.787 177.300 0.087 0.000 1.149 13 P CA 1.305 64.393 63.100 -0.019 0.000 0.817 13 P CB 0.073 31.635 31.700 -0.230 0.000 0.785 14 D N -0.941 119.579 120.400 0.200 0.000 2.144 14 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 14 D C 2.178 178.542 176.300 0.105 0.000 0.978 14 D CA 1.566 55.678 54.000 0.186 0.000 0.833 14 D CB -1.508 39.423 40.800 0.218 0.000 0.961 14 D HN 0.134 nan 8.370 nan 0.000 0.470 15 G N 1.031 109.887 108.800 0.094 0.000 2.418 15 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 15 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 15 G C 1.904 176.824 174.900 0.033 0.000 1.158 15 G CA 1.203 46.330 45.100 0.046 0.000 0.771 15 G HN 0.301 nan 8.290 nan 0.000 0.545 16 V N 0.340 120.298 119.914 0.073 0.000 2.307 16 V HA -0.170 3.949 4.120 -0.001 0.000 0.245 16 V C 2.925 179.060 176.094 0.068 0.000 1.045 16 V CA 1.742 64.098 62.300 0.093 0.000 1.024 16 V CB -0.444 31.493 31.823 0.190 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.449 17 Q N 0.116 119.958 119.800 0.071 0.000 2.170 17 Q HA -0.122 4.218 4.340 -0.001 0.000 0.203 17 Q C 2.166 178.188 176.000 0.036 0.000 0.976 17 Q CA 1.307 57.145 55.803 0.058 0.000 0.858 17 Q CB -0.198 28.582 28.738 0.069 0.000 0.907 17 Q HN 0.600 nan 8.270 nan 0.000 0.433 18 R N -0.746 119.769 120.500 0.025 0.000 2.356 18 R HA 0.156 4.496 4.340 -0.001 0.000 0.234 18 R C 0.692 176.971 176.300 -0.036 0.000 0.929 18 R CA 0.458 56.559 56.100 0.001 0.000 1.084 18 R CB 0.375 30.679 30.300 0.006 0.000 1.105 18 R HN 0.255 nan 8.270 nan 0.000 0.515 19 G N 1.292 110.072 108.800 -0.033 0.000 2.225 19 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.264 19 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.264 19 G C 0.299 175.133 174.900 -0.109 0.000 1.060 19 G CA -0.151 44.916 45.100 -0.055 0.000 0.833 19 G HN 0.343 nan 8.290 nan 0.000 0.498 20 L N -0.469 120.675 121.223 -0.132 0.000 2.808 20 L HA 0.181 4.520 4.340 -0.001 0.000 0.246 20 L C 2.437 179.225 176.870 -0.136 0.000 1.153 20 L CA -0.144 54.557 54.840 -0.231 0.000 0.956 20 L CB 0.479 42.343 42.059 -0.325 0.000 1.270 20 L HN 0.201 nan 8.230 nan 0.000 0.528 21 V N 0.481 120.352 119.914 -0.072 0.000 2.295 21 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 21 V C 2.553 178.639 176.094 -0.013 0.000 1.049 21 V CA 2.340 64.621 62.300 -0.031 0.000 1.024 21 V CB -0.946 30.854 31.823 -0.039 0.000 0.648 21 V HN 0.586 nan 8.190 nan 0.000 0.447 22 G N -0.721 108.062 108.800 -0.027 0.000 2.402 22 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.216 22 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.216 22 G C 1.476 176.387 174.900 0.018 0.000 1.162 22 G CA 0.954 46.055 45.100 0.002 0.000 0.777 22 G HN 0.510 nan 8.290 nan 0.000 0.539 23 E N 0.528 120.713 120.200 -0.026 0.000 2.070 23 E HA -0.134 4.215 4.350 -0.001 0.000 0.197 23 E C 2.429 179.062 176.600 0.056 0.000 1.004 23 E CA 1.097 57.493 56.400 -0.006 0.000 0.805 23 E CB -0.324 29.291 29.700 -0.142 0.000 0.744 23 E HN 0.525 nan 8.360 nan 0.000 0.451 24 I N -0.017 120.575 120.570 0.037 0.000 2.179 24 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 24 I C 2.283 178.511 176.117 0.185 0.000 1.088 24 I CA 1.050 62.424 61.300 0.123 0.000 1.357 24 I CB -0.263 37.790 38.000 0.088 0.000 1.051 24 I HN 0.165 nan 8.210 nan 0.000 0.409 25 I N 0.727 121.393 120.570 0.160 0.000 2.208 25 I HA -0.340 3.829 4.170 -0.001 0.000 0.245 25 I C 2.623 178.873 176.117 0.223 0.000 1.097 25 I CA 1.459 62.908 61.300 0.249 0.000 1.363 25 I CB -0.419 37.738 38.000 0.263 0.000 1.051 25 I HN 0.226 nan 8.210 nan 0.000 0.413 26 K N 1.257 121.747 120.400 0.149 0.000 2.103 26 K HA -0.185 4.135 4.320 -0.001 0.000 0.207 26 K C 2.258 178.899 176.600 0.068 0.000 1.048 26 K CA 1.354 57.707 56.287 0.110 0.000 0.930 26 K CB -0.005 32.541 32.500 0.077 0.000 0.716 26 K HN 0.249 nan 8.250 nan 0.000 0.444 27 R N -0.770 119.764 120.500 0.057 0.000 2.115 27 R HA -0.066 4.273 4.340 -0.001 0.000 0.230 27 R C 2.156 178.347 176.300 -0.181 0.000 1.111 27 R CA 1.380 57.449 56.100 -0.052 0.000 0.976 27 R CB -0.213 30.049 30.300 -0.062 0.000 0.870 27 R HN 0.204 nan 8.270 nan 0.000 0.445 28 F N 1.051 120.832 119.950 -0.282 0.000 2.234 28 F HA -0.056 4.470 4.527 -0.001 0.000 0.296 28 F C 2.243 177.883 175.800 -0.267 0.000 1.089 28 F CA 1.070 58.769 58.000 -0.501 0.000 1.343 28 F CB 0.036 38.128 39.000 -1.513 0.000 1.040 28 F HN 0.007 nan 8.300 nan 0.000 0.498 29 E N 0.163 120.425 120.200 0.103 0.000 2.051 29 E HA -0.281 4.068 4.350 -0.001 0.000 0.192 29 E C 2.180 178.832 176.600 0.085 0.000 0.991 29 E CA 1.507 58.048 56.400 0.236 0.000 0.799 29 E CB -0.351 29.508 29.700 0.265 0.000 0.748 29 E HN 0.576 nan 8.360 nan 0.000 0.449 30 Q N 0.988 120.794 119.800 0.010 0.000 2.297 30 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 30 Q C 1.855 177.784 176.000 -0.119 0.000 0.962 30 Q CA 1.107 56.886 55.803 -0.038 0.000 0.879 30 Q CB -0.055 28.661 28.738 -0.038 0.000 0.947 30 Q HN -0.081 nan 8.270 nan 0.000 0.462 31 K N 0.867 121.147 120.400 -0.200 0.000 2.211 31 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 31 K C 1.092 177.435 176.600 -0.429 0.000 1.050 31 K CA 1.571 57.641 56.287 -0.361 0.000 0.945 31 K CB -0.345 31.838 32.500 -0.529 0.000 0.732 31 K HN 0.505 nan 8.250 nan 0.000 0.451 32 G N -1.519 107.120 108.800 -0.268 0.000 2.163 32 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.213 32 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.213 32 G C -0.171 174.696 174.900 -0.055 0.000 0.991 32 G CA -0.132 44.856 45.100 -0.187 0.000 0.653 32 G HN 0.117 nan 8.290 nan 0.000 0.518 33 F N 0.903 120.957 119.950 0.173 0.000 2.410 33 F HA 0.612 5.139 4.527 -0.000 0.000 0.334 33 F C 1.156 177.260 175.800 0.507 0.000 1.134 33 F CA -0.843 57.362 58.000 0.341 0.000 1.227 33 F CB 0.712 39.935 39.000 0.371 0.000 1.194 33 F HN 0.124 nan 8.300 nan 0.000 0.571 34 R N 2.531 123.423 120.500 0.653 0.000 2.294 34 R HA 0.465 4.804 4.340 -0.001 0.000 0.319 34 R C -1.174 175.240 176.300 0.189 0.000 0.984 34 R CA -1.012 55.310 56.100 0.370 0.000 0.861 34 R CB 0.807 31.168 30.300 0.103 0.000 1.104 34 R HN 0.606 nan 8.270 nan 0.000 0.451 35 L N 5.796 126.945 121.223 -0.123 0.000 2.418 35 L HA 0.078 4.417 4.340 -0.001 0.000 0.274 35 L C 0.084 176.784 176.870 -0.284 0.000 1.135 35 L CA 0.575 54.945 54.840 -0.782 0.000 0.870 35 L CB 1.519 43.076 42.059 -0.838 0.000 1.154 35 L HN 0.655 nan 8.230 nan 0.000 0.462 36 V N 4.585 124.277 119.914 -0.371 0.000 2.922 36 V HA 0.503 4.623 4.120 -0.001 0.000 0.242 36 V C 0.674 176.609 176.094 -0.264 0.000 1.094 36 V CA 0.751 62.933 62.300 -0.197 0.000 1.106 36 V CB -0.100 31.605 31.823 -0.197 0.000 0.799 36 V HN 0.898 nan 8.190 nan 0.000 0.474 37 A N 0.183 122.739 122.820 -0.441 0.000 2.574 37 A HA 0.878 5.197 4.320 -0.001 0.000 0.297 37 A C -1.134 176.222 177.584 -0.380 0.000 1.062 37 A CA -0.374 51.357 52.037 -0.511 0.000 0.686 37 A CB 2.174 20.516 19.000 -1.096 0.000 1.285 37 A HN 0.186 nan 8.150 nan 0.000 0.403 38 M N 2.091 121.646 119.600 -0.075 0.000 2.333 38 M HA 0.526 5.005 4.480 -0.001 0.000 0.286 38 M C -1.751 174.705 176.300 0.261 0.000 1.113 38 M CA -0.270 55.099 55.300 0.114 0.000 0.959 38 M CB 1.752 34.334 32.600 -0.030 0.000 1.776 38 M HN 0.921 nan 8.290 nan 0.000 0.492 39 K N 2.367 122.960 120.400 0.323 0.000 2.522 39 K HA 0.710 5.030 4.320 -0.001 0.000 0.275 39 K C -2.131 174.627 176.600 0.263 0.000 1.006 39 K CA -0.864 55.571 56.287 0.247 0.000 0.890 39 K CB 2.248 34.878 32.500 0.217 0.000 1.475 39 K HN 0.485 nan 8.250 nan 0.000 0.441 40 F N 2.275 122.251 119.950 0.043 0.000 2.536 40 F HA 0.622 5.149 4.527 -0.001 0.000 0.322 40 F C -1.588 174.223 175.800 0.018 0.000 1.144 40 F CA -0.764 57.251 58.000 0.025 0.000 0.924 40 F CB 1.331 40.341 39.000 0.016 0.000 1.181 40 F HN 0.665 nan 8.300 nan 0.000 0.438 41 L N 3.361 124.372 121.223 -0.352 0.000 2.710 41 L HA 0.611 4.951 4.340 -0.001 0.000 0.260 41 L C -1.685 174.991 176.870 -0.323 0.000 0.993 41 L CA -1.212 53.451 54.840 -0.294 0.000 0.877 41 L CB 2.064 44.050 42.059 -0.122 0.000 1.461 41 L HN 0.644 nan 8.230 nan 0.000 0.413 42 R N 2.014 122.356 120.500 -0.263 0.000 2.196 42 R HA 0.725 5.064 4.340 -0.001 0.000 0.340 42 R C -0.284 175.921 176.300 -0.157 0.000 1.043 42 R CA 0.066 56.049 56.100 -0.195 0.000 0.883 42 R CB 1.152 31.347 30.300 -0.175 0.000 1.078 42 R HN 0.902 nan 8.270 nan 0.000 0.462 43 A N 3.389 126.143 122.820 -0.110 0.000 2.388 43 A HA 0.232 4.552 4.320 -0.001 0.000 0.257 43 A C 0.196 177.701 177.584 -0.132 0.000 1.095 43 A CA -0.325 51.607 52.037 -0.175 0.000 0.791 43 A CB 0.615 19.559 19.000 -0.094 0.000 1.029 43 A HN 0.899 nan 8.150 nan 0.000 0.489 44 S N 1.494 117.101 115.700 -0.155 0.000 2.585 44 S HA 0.114 4.583 4.470 -0.001 0.000 0.273 44 S C 0.649 175.228 174.600 -0.034 0.000 1.339 44 S CA 0.293 58.442 58.200 -0.085 0.000 1.028 44 S CB 0.542 63.691 63.200 -0.086 0.000 0.906 44 S HN 0.712 nan 8.310 nan 0.000 0.528 45 E N 0.868 121.052 120.200 -0.026 0.000 2.118 45 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 45 E C 1.790 178.396 176.600 0.009 0.000 0.992 45 E CA 1.340 57.734 56.400 -0.009 0.000 0.804 45 E CB -0.059 29.633 29.700 -0.013 0.000 0.741 45 E HN 0.667 nan 8.360 nan 0.000 0.458 46 E N 0.081 120.284 120.200 0.005 0.000 2.150 46 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 46 E C 1.901 178.497 176.600 -0.006 0.000 0.985 46 E CA 0.924 57.330 56.400 0.010 0.000 0.814 46 E CB -0.278 29.422 29.700 -0.001 0.000 0.752 46 E HN 0.394 nan 8.360 nan 0.000 0.466 47 H N 0.635 119.618 119.070 -0.145 0.000 2.353 47 H HA -0.024 4.531 4.556 -0.001 0.000 0.300 47 H C 2.125 177.322 175.328 -0.218 0.000 1.090 47 H CA 1.508 57.399 56.048 -0.261 0.000 1.327 47 H CB -0.137 29.381 29.762 -0.406 0.000 1.383 47 H HN 0.028 nan 8.280 nan 0.000 0.508 48 L N -0.015 121.190 121.223 -0.031 0.000 2.141 48 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 48 L C 2.396 179.366 176.870 0.166 0.000 1.094 48 L CA 1.256 56.139 54.840 0.072 0.000 0.763 48 L CB -0.217 41.924 42.059 0.137 0.000 0.908 48 L HN 0.247 nan 8.230 nan 0.000 0.437 49 K N -0.299 120.175 120.400 0.125 0.000 2.097 49 K HA -0.176 4.144 4.320 -0.001 0.000 0.205 49 K C 2.155 178.893 176.600 0.230 0.000 1.050 49 K CA 1.188 57.645 56.287 0.282 0.000 0.938 49 K CB -0.100 32.560 32.500 0.267 0.000 0.718 49 K HN 0.363 nan 8.250 nan 0.000 0.442 50 Q N -0.318 119.501 119.800 0.031 0.000 2.050 50 Q HA -0.233 4.107 4.340 -0.001 0.000 0.202 50 Q C 2.107 178.060 176.000 -0.079 0.000 0.980 50 Q CA 1.866 57.627 55.803 -0.070 0.000 0.840 50 Q CB -0.292 28.318 28.738 -0.213 0.000 0.898 50 Q HN 0.448 nan 8.270 nan 0.000 0.424 51 H N -0.705 118.218 119.070 -0.245 0.000 2.353 51 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 51 H C 0.458 175.670 175.328 -0.193 0.000 1.090 51 H CA 1.470 57.350 56.048 -0.281 0.000 1.327 51 H CB 0.114 29.676 29.762 -0.333 0.000 1.383 51 H HN 0.220 nan 8.280 nan 0.000 0.508 52 Y N -0.690 119.710 120.300 0.166 0.000 2.625 52 Y HA 0.143 4.692 4.550 -0.001 0.000 0.285 52 Y C 1.444 177.512 175.900 0.279 0.000 1.168 52 Y CA -0.363 57.885 58.100 0.246 0.000 1.250 52 Y CB -0.125 38.581 38.460 0.411 0.000 1.130 52 Y HN 0.269 nan 8.280 nan 0.000 0.526 53 I N 0.452 121.156 120.570 0.224 0.000 2.335 53 I HA -0.283 3.887 4.170 -0.001 0.000 0.251 53 I C 1.748 177.856 176.117 -0.015 0.000 1.129 53 I CA 1.649 62.992 61.300 0.072 0.000 1.402 53 I CB -0.107 37.899 38.000 0.010 0.000 1.069 53 I HN 0.167 nan 8.210 nan 0.000 0.424 54 D N 0.085 120.509 120.400 0.040 0.000 2.263 54 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 54 D C 1.786 178.092 176.300 0.010 0.000 0.971 54 D CA 1.098 55.110 54.000 0.020 0.000 0.867 54 D CB -0.024 40.809 40.800 0.055 0.000 0.929 54 D HN 0.389 nan 8.370 nan 0.000 0.492 55 L N 0.859 122.122 121.223 0.066 0.000 2.653 55 L HA 0.114 4.453 4.340 -0.001 0.000 0.231 55 L C 2.136 178.829 176.870 -0.295 0.000 1.153 55 L CA -0.111 54.745 54.840 0.028 0.000 0.933 55 L CB -0.007 42.241 42.059 0.315 0.000 1.175 55 L HN -0.036 nan 8.230 nan 0.000 0.473 56 K N -0.748 119.295 120.400 -0.595 0.000 2.280 56 K HA -0.139 4.180 4.320 -0.001 0.000 0.202 56 K C 0.453 176.608 176.600 -0.742 0.000 1.047 56 K CA 1.305 56.799 56.287 -1.321 0.000 0.942 56 K CB 0.050 31.989 32.500 -0.935 0.000 0.739 56 K HN 0.211 nan 8.250 nan 0.000 0.457 57 D N 0.605 120.761 120.400 -0.407 0.000 2.349 57 D HA 0.052 4.691 4.640 -0.001 0.000 0.214 57 D C 0.041 176.197 176.300 -0.239 0.000 1.063 57 D CA 0.101 53.946 54.000 -0.257 0.000 0.847 57 D CB 0.304 40.999 40.800 -0.175 0.000 0.933 57 D HN 0.098 nan 8.370 nan 0.000 0.513 58 R N 1.586 121.875 120.500 -0.352 0.000 2.539 58 R HA 0.151 4.491 4.340 -0.001 0.000 0.275 58 R C -1.414 174.628 176.300 -0.431 0.000 1.077 58 R CA -1.338 54.467 56.100 -0.492 0.000 1.097 58 R CB 0.094 29.774 30.300 -1.034 0.000 1.018 58 R HN -0.026 nan 8.270 nan 0.000 0.483 59 P HA -0.103 nan 4.420 nan 0.000 0.223 59 P C 0.969 178.266 177.300 -0.005 0.000 1.151 59 P CA 1.104 64.155 63.100 -0.083 0.000 0.787 59 P CB -0.034 31.669 31.700 0.004 0.000 0.788 60 F N -2.391 117.603 119.950 0.073 0.000 2.661 60 F HA 0.129 4.655 4.527 -0.001 0.000 0.298 60 F C 2.002 177.839 175.800 0.062 0.000 1.137 60 F CA -0.522 57.508 58.000 0.049 0.000 1.454 60 F CB -1.776 37.237 39.000 0.021 0.000 1.103 60 F HN -0.238 nan 8.300 nan 0.000 0.577 61 F N 3.150 122.975 119.950 -0.209 0.000 2.069 61 F HA -0.001 4.525 4.527 -0.001 0.000 0.298 61 F C -0.719 175.090 175.800 0.015 0.000 1.113 61 F CA 1.465 59.410 58.000 -0.092 0.000 1.214 61 F CB -1.669 37.214 39.000 -0.195 0.000 0.978 61 F HN -0.087 nan 8.300 nan 0.000 0.474 62 P HA -0.108 nan 4.420 nan 0.000 0.215 62 P C 1.746 179.004 177.300 -0.069 0.000 1.157 62 P CA 2.297 65.380 63.100 -0.029 0.000 0.868 62 P CB -0.544 31.211 31.700 0.092 0.000 0.788 63 G N -0.160 108.645 108.800 0.008 0.000 2.408 63 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 63 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 63 G C 1.464 176.386 174.900 0.037 0.000 1.150 63 G CA 0.496 45.615 45.100 0.033 0.000 0.776 63 G HN 0.214 nan 8.290 nan 0.000 0.542 64 L N 0.998 122.224 121.223 0.004 0.000 2.012 64 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 64 L C 2.880 179.714 176.870 -0.059 0.000 1.073 64 L CA 1.634 56.458 54.840 -0.028 0.000 0.748 64 L CB -0.641 41.349 42.059 -0.115 0.000 0.891 64 L HN 0.085 nan 8.230 nan 0.000 0.431 65 V N -0.484 119.298 119.914 -0.220 0.000 2.295 65 V HA -0.276 3.844 4.120 -0.001 0.000 0.246 65 V C 2.702 178.768 176.094 -0.046 0.000 1.049 65 V CA 1.989 64.194 62.300 -0.159 0.000 1.024 65 V CB -0.692 30.933 31.823 -0.331 0.000 0.648 65 V HN 0.396 nan 8.190 nan 0.000 0.447 66 K N -0.446 119.938 120.400 -0.027 0.000 2.057 66 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 66 K C 2.078 178.701 176.600 0.038 0.000 1.049 66 K CA 1.721 58.015 56.287 0.011 0.000 0.931 66 K CB -0.658 31.862 32.500 0.033 0.000 0.714 66 K HN 0.587 nan 8.250 nan 0.000 0.440 67 Y N -0.072 120.218 120.300 -0.015 0.000 2.220 67 Y HA -0.113 4.436 4.550 -0.001 0.000 0.291 67 Y C 1.650 177.563 175.900 0.022 0.000 1.129 67 Y CA 1.443 59.544 58.100 0.002 0.000 1.161 67 Y CB -0.045 38.415 38.460 0.001 0.000 0.997 67 Y HN -0.034 nan 8.280 nan 0.000 0.522 68 M N 0.682 120.181 119.600 -0.168 0.000 2.446 68 M HA -0.217 4.262 4.480 -0.001 0.000 0.263 68 M C 1.682 177.898 176.300 -0.141 0.000 1.066 68 M CA 1.273 56.492 55.300 -0.135 0.000 1.087 68 M CB -1.198 31.486 32.600 0.141 0.000 1.406 68 M HN 0.517 nan 8.290 nan 0.000 0.459 69 N N 0.249 118.870 118.700 -0.131 0.000 2.336 69 N HA -0.046 4.694 4.740 -0.001 0.000 0.189 69 N C 1.155 176.579 175.510 -0.144 0.000 1.113 69 N CA 0.667 53.652 53.050 -0.108 0.000 0.858 69 N CB 0.384 38.833 38.487 -0.063 0.000 0.970 69 N HN 0.307 nan 8.380 nan 0.000 0.471 70 S N -1.103 114.461 115.700 -0.227 0.000 2.603 70 S HA 0.296 4.765 4.470 -0.001 0.000 0.220 70 S C 0.748 175.253 174.600 -0.158 0.000 0.967 70 S CA 0.135 58.229 58.200 -0.177 0.000 0.920 70 S CB 0.327 63.419 63.200 -0.180 0.000 0.773 70 S HN 0.325 nan 8.310 nan 0.000 0.529 71 G N 0.967 109.655 108.800 -0.187 0.000 2.506 71 G HA2 0.539 4.499 3.960 -0.001 0.000 0.292 71 G HA3 0.539 4.499 3.960 -0.001 0.000 0.292 71 G C -3.561 171.233 174.900 -0.176 0.000 1.425 71 G CA -1.139 43.876 45.100 -0.143 0.000 0.788 71 G HN 0.071 nan 8.290 nan 0.000 0.490 72 P HA 0.446 nan 4.420 nan 0.000 0.274 72 P C 0.043 177.210 177.300 -0.222 0.000 1.237 72 P CA -0.239 62.633 63.100 -0.380 0.000 0.793 72 P CB 1.584 32.763 31.700 -0.868 0.000 0.977 73 V N -0.595 119.203 119.914 -0.193 0.000 2.919 73 V HA 0.570 4.689 4.120 -0.001 0.000 0.316 73 V C -0.402 175.740 176.094 0.079 0.000 1.077 73 V CA -1.029 61.254 62.300 -0.028 0.000 0.977 73 V CB 1.954 33.769 31.823 -0.013 0.000 1.039 73 V HN 0.214 nan 8.190 nan 0.000 0.441 74 V N 3.117 123.119 119.914 0.147 0.000 2.333 74 V HA 0.749 4.868 4.120 -0.001 0.000 0.274 74 V C 0.705 176.790 176.094 -0.016 0.000 1.028 74 V CA 0.130 62.534 62.300 0.174 0.000 0.851 74 V CB 0.798 32.714 31.823 0.154 0.000 1.000 74 V HN 1.304 nan 8.190 nan 0.000 0.456 75 A N 7.111 129.927 122.820 -0.006 0.000 2.290 75 A HA 0.937 5.257 4.320 -0.001 0.000 0.310 75 A C -0.381 177.276 177.584 0.121 0.000 1.202 75 A CA -0.426 51.537 52.037 -0.125 0.000 0.837 75 A CB 0.729 19.693 19.000 -0.059 0.000 1.139 75 A HN 0.822 nan 8.150 nan 0.000 0.509 76 M N 1.688 121.236 119.600 -0.086 0.000 2.593 76 M HA 0.477 4.956 4.480 -0.001 0.000 0.290 76 M C -1.350 174.873 176.300 -0.129 0.000 1.244 76 M CA -0.660 54.587 55.300 -0.087 0.000 0.857 76 M CB 2.651 35.172 32.600 -0.130 0.000 1.738 76 M HN 0.312 nan 8.290 nan 0.000 0.461 77 V N 1.028 120.742 119.914 -0.334 0.000 2.487 77 V HA 0.489 4.608 4.120 -0.001 0.000 0.298 77 V C -1.612 174.239 176.094 -0.404 0.000 1.028 77 V CA -0.469 61.689 62.300 -0.237 0.000 0.860 77 V CB 1.462 33.112 31.823 -0.289 0.000 0.991 77 V HN 0.780 nan 8.190 nan 0.000 0.427 78 W N 2.126 123.341 121.300 -0.141 0.000 2.689 78 W HA 0.662 5.321 4.660 -0.001 0.000 0.340 78 W C 0.091 176.557 176.519 -0.088 0.000 1.060 78 W CA -0.426 56.858 57.345 -0.101 0.000 1.218 78 W CB 1.448 30.820 29.460 -0.146 0.000 1.410 78 W HN 0.504 nan 8.180 nan 0.000 0.528 79 E N 1.461 121.790 120.200 0.215 0.000 2.212 79 E HA 0.729 5.079 4.350 -0.001 0.000 0.268 79 E C -0.216 176.559 176.600 0.292 0.000 0.902 79 E CA -0.583 55.906 56.400 0.149 0.000 0.779 79 E CB 1.790 31.546 29.700 0.092 0.000 1.172 79 E HN 0.669 nan 8.360 nan 0.000 0.409 80 G N 2.605 111.551 108.800 0.244 0.000 2.316 80 G HA2 0.105 4.064 3.960 -0.001 0.000 0.296 80 G HA3 0.105 4.064 3.960 -0.001 0.000 0.296 80 G C -1.406 173.707 174.900 0.355 0.000 1.399 80 G CA -0.996 44.393 45.100 0.481 0.000 0.833 80 G HN 0.552 nan 8.290 nan 0.000 0.565 81 L N 1.009 122.494 121.223 0.438 0.000 2.628 81 L HA 0.056 4.395 4.340 -0.001 0.000 0.274 81 L C 0.907 177.951 176.870 0.291 0.000 1.209 81 L CA 0.851 55.874 54.840 0.305 0.000 0.930 81 L CB -0.389 41.894 42.059 0.373 0.000 1.183 81 L HN 0.889 nan 8.230 nan 0.000 0.492 82 N N 1.968 120.769 118.700 0.167 0.000 2.721 82 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 82 N C 0.905 176.480 175.510 0.108 0.000 1.072 82 N CA 0.650 53.774 53.050 0.124 0.000 0.710 82 N CB -0.751 37.810 38.487 0.123 0.000 0.993 82 N HN 0.488 nan 8.380 nan 0.000 0.547 83 V N -0.745 119.185 119.914 0.028 0.000 2.594 83 V HA -0.182 3.937 4.120 -0.001 0.000 0.253 83 V C 1.820 177.832 176.094 -0.136 0.000 1.069 83 V CA 2.022 64.164 62.300 -0.263 0.000 1.082 83 V CB 0.018 31.518 31.823 -0.538 0.000 0.680 83 V HN 0.378 nan 8.190 nan 0.000 0.469 84 V N 0.370 120.266 119.914 -0.030 0.000 2.237 84 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 84 V C 2.500 178.603 176.094 0.014 0.000 1.046 84 V CA 2.515 64.818 62.300 0.005 0.000 1.007 84 V CB -0.746 31.096 31.823 0.031 0.000 0.638 84 V HN 0.594 nan 8.190 nan 0.000 0.445 85 K N 0.360 120.777 120.400 0.029 0.000 2.025 85 K HA -0.135 4.185 4.320 -0.001 0.000 0.207 85 K C 2.100 178.722 176.600 0.037 0.000 1.049 85 K CA 2.280 58.587 56.287 0.034 0.000 0.933 85 K CB -0.977 31.548 32.500 0.041 0.000 0.714 85 K HN 0.460 nan 8.250 nan 0.000 0.438 86 T N -0.283 114.308 114.554 0.061 0.000 2.821 86 T HA -0.051 4.298 4.350 -0.001 0.000 0.267 86 T C 1.752 176.483 174.700 0.053 0.000 1.046 86 T CA 1.367 63.521 62.100 0.089 0.000 1.139 86 T CB -0.721 68.281 68.868 0.223 0.000 0.871 86 T HN 0.504 nan 8.240 nan 0.000 0.454 87 G N 1.618 110.431 108.800 0.022 0.000 2.440 87 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 87 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 87 G C 1.757 176.678 174.900 0.035 0.000 1.154 87 G CA 0.314 45.434 45.100 0.034 0.000 0.767 87 G HN 0.374 nan 8.290 nan 0.000 0.552 88 R N -0.185 120.328 120.500 0.022 0.000 2.092 88 R HA 0.001 4.340 4.340 -0.001 0.000 0.231 88 R C 2.687 178.989 176.300 0.004 0.000 1.119 88 R CA 1.003 57.111 56.100 0.013 0.000 0.970 88 R CB -0.659 29.648 30.300 0.011 0.000 0.864 88 R HN 0.338 nan 8.270 nan 0.000 0.440 89 V N 1.669 121.582 119.914 -0.001 0.000 2.343 89 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 89 V C 2.460 178.532 176.094 -0.036 0.000 1.051 89 V CA 1.810 64.102 62.300 -0.014 0.000 1.036 89 V CB -0.434 31.383 31.823 -0.011 0.000 0.654 89 V HN 0.337 nan 8.190 nan 0.000 0.451 90 M N -0.724 118.838 119.600 -0.064 0.000 2.159 90 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 90 M C 1.974 178.235 176.300 -0.066 0.000 1.063 90 M CA 1.852 57.081 55.300 -0.120 0.000 1.110 90 M CB -0.096 32.336 32.600 -0.280 0.000 1.374 90 M HN 0.272 nan 8.290 nan 0.000 0.411 91 L N 0.040 121.255 121.223 -0.013 0.000 2.156 91 L HA 0.123 4.462 4.340 -0.001 0.000 0.208 91 L C 1.285 178.167 176.870 0.020 0.000 1.095 91 L CA 0.532 55.394 54.840 0.035 0.000 0.770 91 L CB -1.233 40.859 42.059 0.055 0.000 0.914 91 L HN 0.632 nan 8.230 nan 0.000 0.439 92 G N 0.104 108.905 108.800 0.001 0.000 2.710 92 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.668 92 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.668 92 G C -0.613 174.290 174.900 0.004 0.000 1.320 92 G CA -0.919 44.178 45.100 -0.004 0.000 0.860 92 G HN 0.051 nan 8.290 nan 0.000 0.538 93 E N -0.153 120.048 120.200 0.001 0.000 2.415 93 E HA 0.239 4.589 4.350 -0.001 0.000 0.262 93 E C 1.864 178.469 176.600 0.008 0.000 1.038 93 E CA 0.548 56.950 56.400 0.004 0.000 0.921 93 E CB 0.440 30.139 29.700 -0.000 0.000 0.950 93 E HN 0.550 nan 8.360 nan 0.000 0.438 94 T N 1.368 115.928 114.554 0.011 0.000 2.759 94 T HA -0.176 4.173 4.350 -0.001 0.000 0.269 94 T C 0.961 175.655 174.700 -0.010 0.000 1.042 94 T CA 1.099 63.206 62.100 0.012 0.000 1.140 94 T CB -0.102 68.777 68.868 0.018 0.000 0.864 94 T HN 0.255 nan 8.240 nan 0.000 0.455 95 N N 1.904 120.592 118.700 -0.019 0.000 2.401 95 N HA 0.127 4.867 4.740 -0.001 0.000 0.255 95 N C -2.204 173.297 175.510 -0.015 0.000 1.110 95 N CA -2.303 50.730 53.050 -0.027 0.000 0.949 95 N CB 1.591 40.060 38.487 -0.030 0.000 1.110 95 N HN -0.016 nan 8.380 nan 0.000 0.490 96 P HA -0.075 nan 4.420 nan 0.000 0.221 96 P C 0.778 178.072 177.300 -0.011 0.000 1.145 96 P CA 0.855 63.953 63.100 -0.004 0.000 0.795 96 P CB 0.182 31.884 31.700 0.004 0.000 0.775 97 A N 0.077 122.889 122.820 -0.014 0.000 1.986 97 A HA -0.206 4.113 4.320 -0.001 0.000 0.220 97 A C 1.687 179.263 177.584 -0.013 0.000 1.171 97 A CA 2.019 54.048 52.037 -0.013 0.000 0.640 97 A CB -1.023 17.969 19.000 -0.014 0.000 0.811 97 A HN 0.124 nan 8.150 nan 0.000 0.451 98 D N -0.622 119.771 120.400 -0.012 0.000 2.369 98 D HA 0.148 4.787 4.640 -0.001 0.000 0.211 98 D C -0.085 176.207 176.300 -0.014 0.000 1.077 98 D CA 0.154 54.147 54.000 -0.011 0.000 0.842 98 D CB 0.304 41.099 40.800 -0.008 0.000 0.947 98 D HN 0.231 nan 8.370 nan 0.000 0.509 99 S N 1.520 117.211 115.700 -0.015 0.000 2.545 99 S HA 0.194 4.663 4.470 -0.001 0.000 0.275 99 S C 0.511 175.092 174.600 -0.030 0.000 1.299 99 S CA -0.533 57.656 58.200 -0.019 0.000 1.048 99 S CB 1.578 64.770 63.200 -0.014 0.000 0.938 99 S HN -0.075 nan 8.310 nan 0.000 0.496 100 K N 2.633 123.011 120.400 -0.036 0.000 2.185 100 K HA 0.352 4.672 4.320 -0.001 0.000 0.271 100 K C -2.652 173.910 176.600 -0.063 0.000 1.013 100 K CA -2.617 53.644 56.287 -0.044 0.000 0.943 100 K CB -0.057 32.419 32.500 -0.040 0.000 0.998 100 K HN 0.274 nan 8.250 nan 0.000 0.468 101 P HA -0.034 nan 4.420 nan 0.000 0.264 101 P C 0.713 177.954 177.300 -0.098 0.000 1.183 101 P CA 0.948 63.992 63.100 -0.093 0.000 0.763 101 P CB 0.395 32.048 31.700 -0.079 0.000 0.807 102 G N 1.337 110.059 108.800 -0.130 0.000 2.254 102 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.225 102 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.225 102 G C 0.385 175.214 174.900 -0.119 0.000 1.003 102 G CA 0.228 45.255 45.100 -0.121 0.000 0.622 102 G HN 0.819 nan 8.290 nan 0.000 0.507 103 T N -0.750 113.740 114.554 -0.106 0.000 2.874 103 T HA 0.703 5.052 4.350 -0.001 0.000 0.281 103 T C 1.719 176.372 174.700 -0.078 0.000 0.994 103 T CA -0.051 62.001 62.100 -0.079 0.000 1.015 103 T CB 1.601 70.439 68.868 -0.051 0.000 1.028 103 T HN 0.232 nan 8.240 nan 0.000 0.523 104 I N 0.503 121.075 120.570 0.003 0.000 2.179 104 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 104 I C 3.065 179.266 176.117 0.140 0.000 1.088 104 I CA 1.272 62.652 61.300 0.133 0.000 1.357 104 I CB -0.266 37.851 38.000 0.195 0.000 1.051 104 I HN 0.669 nan 8.210 nan 0.000 0.409 105 R N 0.379 120.926 120.500 0.078 0.000 2.115 105 R HA -0.037 4.302 4.340 -0.001 0.000 0.226 105 R C 2.403 178.708 176.300 0.009 0.000 1.100 105 R CA 1.186 57.327 56.100 0.068 0.000 0.980 105 R CB -0.595 29.735 30.300 0.050 0.000 0.875 105 R HN 0.424 nan 8.270 nan 0.000 0.445 106 G N 1.215 109.991 108.800 -0.040 0.000 2.422 106 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 106 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 106 G C 0.839 175.655 174.900 -0.141 0.000 1.146 106 G CA 0.875 45.930 45.100 -0.074 0.000 0.769 106 G HN 0.195 nan 8.290 nan 0.000 0.547 107 D N -0.213 120.022 120.400 -0.275 0.000 2.194 107 D HA 0.041 4.680 4.640 -0.001 0.000 0.204 107 D C 1.349 177.374 176.300 -0.457 0.000 0.964 107 D CA 0.620 54.299 54.000 -0.534 0.000 0.846 107 D CB -0.046 40.131 40.800 -1.039 0.000 0.962 107 D HN 0.387 nan 8.370 nan 0.000 0.490 108 F N -0.357 119.595 119.950 0.004 0.000 2.746 108 F HA 0.212 4.738 4.527 -0.001 0.000 0.320 108 F C 0.755 176.562 175.800 0.012 0.000 1.097 108 F CA -0.728 57.279 58.000 0.010 0.000 1.195 108 F CB 0.270 39.281 39.000 0.018 0.000 1.056 108 F HN -0.015 nan 8.300 nan 0.000 0.562 109 C N -2.022 117.368 119.300 0.149 0.000 3.336 109 C HA 0.699 5.158 4.460 -0.001 0.000 0.339 109 C C 0.694 175.711 174.990 0.046 0.000 1.468 109 C CA -0.834 58.241 59.018 0.095 0.000 1.287 109 C CB 1.056 28.854 27.740 0.096 0.000 1.682 109 C HN 0.236 nan 8.230 nan 0.000 0.451 110 I N -0.144 120.442 120.570 0.026 0.000 4.398 110 I HA 0.241 4.410 4.170 -0.001 0.000 0.310 110 I C 0.541 176.654 176.117 -0.008 0.000 1.232 110 I CA 0.358 61.662 61.300 0.007 0.000 1.312 110 I CB 0.238 38.242 38.000 0.006 0.000 1.347 110 I HN 0.785 nan 8.210 nan 0.000 0.454 111 Q N 0.823 120.613 119.800 -0.017 0.000 2.365 111 Q HA 0.277 4.616 4.340 -0.001 0.000 0.269 111 Q C 0.412 176.381 176.000 -0.051 0.000 1.061 111 Q CA -0.221 55.560 55.803 -0.037 0.000 0.816 111 Q CB 3.341 32.051 28.738 -0.048 0.000 1.325 111 Q HN 0.027 nan 8.270 nan 0.000 0.446 112 V N 3.654 123.529 119.914 -0.065 0.000 2.392 112 V HA -0.137 3.983 4.120 -0.001 0.000 0.249 112 V C 1.471 177.497 176.094 -0.114 0.000 1.059 112 V CA 2.807 65.055 62.300 -0.088 0.000 1.051 112 V CB -0.400 31.352 31.823 -0.119 0.000 0.658 112 V HN 0.987 nan 8.190 nan 0.000 0.455 113 G N -0.291 108.428 108.800 -0.134 0.000 2.625 113 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.214 113 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.214 113 G C 0.947 175.687 174.900 -0.267 0.000 1.132 113 G CA 0.029 45.017 45.100 -0.187 0.000 0.782 113 G HN 0.433 nan 8.290 nan 0.000 0.538 114 R N 0.716 121.114 120.500 -0.169 0.000 2.653 114 R HA 0.127 4.466 4.340 -0.001 0.000 0.269 114 R C -0.166 176.126 176.300 -0.012 0.000 1.603 114 R CA -0.347 55.675 56.100 -0.130 0.000 1.671 114 R CB 0.143 30.365 30.300 -0.131 0.000 1.300 114 R HN 0.399 nan 8.270 nan 0.000 0.668 115 N N 1.466 120.181 118.700 0.026 0.000 2.275 115 N HA 0.019 4.758 4.740 -0.001 0.000 0.236 115 N C 1.167 176.735 175.510 0.096 0.000 1.154 115 N CA -0.117 52.964 53.050 0.052 0.000 0.866 115 N CB -0.300 38.205 38.487 0.030 0.000 1.093 115 N HN 0.588 nan 8.380 nan 0.000 0.515 116 I N -3.980 116.661 120.570 0.117 0.000 3.832 116 I HA -0.357 3.812 4.170 -0.001 0.000 0.153 116 I C -0.517 175.672 176.117 0.121 0.000 0.360 116 I CA 1.340 62.712 61.300 0.121 0.000 1.243 116 I CB -1.440 36.623 38.000 0.104 0.000 1.088 116 I HN 0.219 nan 8.210 nan 0.000 0.223 117 I N -0.271 120.379 120.570 0.133 0.000 2.908 117 I HA 0.576 4.745 4.170 -0.001 0.000 0.300 117 I C -1.025 175.196 176.117 0.174 0.000 1.385 117 I CA -0.723 60.650 61.300 0.121 0.000 1.004 117 I CB 2.083 40.141 38.000 0.096 0.000 1.309 117 I HN 0.303 nan 8.210 nan 0.000 0.449 118 H N 4.127 123.240 119.070 0.072 0.000 2.637 118 H HA 0.827 5.382 4.556 -0.001 0.000 0.363 118 H C -0.975 174.393 175.328 0.067 0.000 1.131 118 H CA -0.281 55.846 56.048 0.132 0.000 1.183 118 H CB 2.137 32.036 29.762 0.229 0.000 1.637 118 H HN 0.705 nan 8.280 nan 0.000 0.531 119 G N 2.124 110.552 108.800 -0.621 0.000 2.591 119 G HA2 0.404 4.363 3.960 -0.001 0.000 0.306 119 G HA3 0.404 4.363 3.960 -0.001 0.000 0.306 119 G C -1.005 173.591 174.900 -0.506 0.000 1.334 119 G CA -0.861 43.992 45.100 -0.412 0.000 0.981 119 G HN 0.711 nan 8.290 nan 0.000 0.491 120 S N 0.487 116.133 115.700 -0.089 0.000 2.558 120 S HA 0.062 4.531 4.470 -0.001 0.000 0.287 120 S C 1.050 175.671 174.600 0.036 0.000 1.321 120 S CA 0.447 58.707 58.200 0.099 0.000 1.048 120 S CB 1.131 64.449 63.200 0.197 0.000 0.844 120 S HN 0.835 nan 8.310 nan 0.000 0.512 121 D N -0.327 120.118 120.400 0.075 0.000 2.349 121 D HA 0.059 4.698 4.640 -0.001 0.000 0.214 121 D C 0.393 176.727 176.300 0.058 0.000 1.063 121 D CA 0.067 54.103 54.000 0.060 0.000 0.847 121 D CB 0.021 40.869 40.800 0.080 0.000 0.933 121 D HN 0.441 nan 8.370 nan 0.000 0.513 122 S N -1.963 113.776 115.700 0.064 0.000 2.587 122 S HA 0.316 4.785 4.470 -0.001 0.000 0.269 122 S C 0.564 175.199 174.600 0.059 0.000 1.154 122 S CA -0.447 57.786 58.200 0.055 0.000 0.824 122 S CB 1.363 64.593 63.200 0.050 0.000 1.118 122 S HN -0.206 nan 8.310 nan 0.000 0.462 123 V N 1.886 121.830 119.914 0.050 0.000 2.407 123 V HA -0.110 4.010 4.120 -0.001 0.000 0.248 123 V C 2.731 178.856 176.094 0.052 0.000 1.055 123 V CA 2.333 64.663 62.300 0.051 0.000 1.049 123 V CB -0.829 31.019 31.823 0.041 0.000 0.662 123 V HN 1.000 nan 8.190 nan 0.000 0.455 124 K N -0.293 120.134 120.400 0.044 0.000 2.057 124 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 124 K C 2.450 179.076 176.600 0.044 0.000 1.049 124 K CA 1.706 58.017 56.287 0.039 0.000 0.931 124 K CB -0.259 32.260 32.500 0.030 0.000 0.714 124 K HN 0.363 nan 8.250 nan 0.000 0.440 125 S N 0.061 115.792 115.700 0.053 0.000 2.370 125 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 125 S C 1.872 176.523 174.600 0.085 0.000 1.033 125 S CA 1.232 59.468 58.200 0.060 0.000 1.011 125 S CB -0.281 62.968 63.200 0.081 0.000 0.852 125 S HN 0.530 nan 8.310 nan 0.000 0.457 126 A N 1.555 124.439 122.820 0.106 0.000 1.877 126 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 126 A C 2.058 179.715 177.584 0.122 0.000 1.186 126 A CA 1.475 53.601 52.037 0.147 0.000 0.620 126 A CB -0.591 18.489 19.000 0.134 0.000 0.822 126 A HN 0.437 nan 8.150 nan 0.000 0.443 127 E N -0.134 120.117 120.200 0.085 0.000 2.077 127 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 127 E C 1.977 178.614 176.600 0.061 0.000 0.989 127 E CA 1.554 57.996 56.400 0.071 0.000 0.800 127 E CB -0.340 29.391 29.700 0.051 0.000 0.746 127 E HN 0.754 nan 8.360 nan 0.000 0.452 128 K N 1.128 121.553 120.400 0.041 0.000 2.026 128 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 128 K C 1.974 178.580 176.600 0.009 0.000 1.048 128 K CA 1.593 57.888 56.287 0.015 0.000 0.929 128 K CB 0.051 32.547 32.500 -0.007 0.000 0.713 128 K HN 0.045 nan 8.250 nan 0.000 0.439 129 E N 0.425 120.630 120.200 0.008 0.000 2.077 129 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 129 E C 2.099 178.679 176.600 -0.033 0.000 0.989 129 E CA 1.468 57.832 56.400 -0.060 0.000 0.800 129 E CB -0.129 29.493 29.700 -0.130 0.000 0.746 129 E HN 0.341 nan 8.360 nan 0.000 0.452 130 I N 0.960 121.587 120.570 0.095 0.000 2.163 130 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 130 I C 2.393 178.672 176.117 0.270 0.000 1.085 130 I CA 0.995 62.455 61.300 0.266 0.000 1.347 130 I CB -0.196 37.940 38.000 0.227 0.000 1.044 130 I HN -0.002 nan 8.210 nan 0.000 0.408 131 S N 0.591 116.381 115.700 0.149 0.000 2.402 131 S HA -0.143 4.326 4.470 -0.001 0.000 0.229 131 S C 1.869 176.520 174.600 0.084 0.000 1.021 131 S CA 1.046 59.315 58.200 0.115 0.000 0.974 131 S CB -0.336 62.901 63.200 0.061 0.000 0.800 131 S HN 0.304 nan 8.310 nan 0.000 0.484 132 L N 0.032 121.278 121.223 0.039 0.000 2.056 132 L HA 0.037 4.376 4.340 -0.001 0.000 0.207 132 L C 1.568 178.409 176.870 -0.048 0.000 1.078 132 L CA 1.677 56.473 54.840 -0.074 0.000 0.749 132 L CB -0.555 41.376 42.059 -0.214 0.000 0.901 132 L HN 0.378 nan 8.230 nan 0.000 0.433 133 W N -1.892 119.340 121.300 -0.114 0.000 2.812 133 W HA 0.198 4.857 4.660 -0.001 0.000 0.263 133 W C 0.219 176.460 176.519 -0.464 0.000 1.284 133 W CA -0.228 56.969 57.345 -0.246 0.000 1.430 133 W CB 0.051 29.276 29.460 -0.393 0.000 1.088 133 W HN -0.132 nan 8.180 nan 0.000 0.623 134 F N 0.681 120.775 119.950 0.239 0.000 2.551 134 F HA 0.367 4.893 4.527 -0.001 0.000 0.316 134 F C 0.370 176.226 175.800 0.092 0.000 1.089 134 F CA -1.750 56.346 58.000 0.159 0.000 0.915 134 F CB 1.171 40.265 39.000 0.156 0.000 1.186 134 F HN -0.532 nan 8.300 nan 0.000 0.456 135 K N 3.425 123.981 120.400 0.260 0.000 2.295 135 K HA 0.156 4.475 4.320 -0.001 0.000 0.270 135 K C -1.863 174.832 176.600 0.159 0.000 1.011 135 K CA -1.249 55.133 56.287 0.159 0.000 0.953 135 K CB 0.518 33.086 32.500 0.113 0.000 0.956 135 K HN 0.242 nan 8.250 nan 0.000 0.477 136 P HA -0.252 nan 4.420 nan 0.000 0.216 136 P C 0.893 178.227 177.300 0.057 0.000 1.150 136 P CA 1.279 64.423 63.100 0.073 0.000 0.843 136 P CB 0.148 31.878 31.700 0.051 0.000 0.787 137 E N 0.394 120.629 120.200 0.058 0.000 2.482 137 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 137 E C 1.116 177.745 176.600 0.049 0.000 1.047 137 E CA 0.921 57.347 56.400 0.044 0.000 0.869 137 E CB -0.622 29.101 29.700 0.039 0.000 0.836 137 E HN 0.365 nan 8.360 nan 0.000 0.520 138 E N 0.732 120.981 120.200 0.081 0.000 2.481 138 E HA 0.131 4.480 4.350 -0.001 0.000 0.195 138 E C 0.172 176.755 176.600 -0.030 0.000 1.047 138 E CA -0.060 56.390 56.400 0.084 0.000 0.867 138 E CB 0.169 30.021 29.700 0.252 0.000 0.858 138 E HN 0.286 nan 8.360 nan 0.000 0.513 139 L N 2.178 123.374 121.223 -0.045 0.000 2.261 139 L HA 0.230 4.569 4.340 -0.001 0.000 0.289 139 L C -0.284 176.564 176.870 -0.038 0.000 1.059 139 L CA -0.655 54.125 54.840 -0.100 0.000 0.816 139 L CB 0.827 42.836 42.059 -0.083 0.000 1.191 139 L HN -0.195 nan 8.230 nan 0.000 0.431 140 V N 1.684 121.587 119.914 -0.019 0.000 2.432 140 V HA 0.146 4.265 4.120 -0.001 0.000 0.275 140 V C 0.037 176.206 176.094 0.124 0.000 1.043 140 V CA -0.441 61.895 62.300 0.060 0.000 0.925 140 V CB 1.634 33.500 31.823 0.072 0.000 0.985 140 V HN 0.603 nan 8.190 nan 0.000 0.466 141 D N 4.492 124.953 120.400 0.102 0.000 2.313 141 D HA 0.472 5.112 4.640 -0.001 0.000 0.239 141 D C -0.809 175.599 176.300 0.179 0.000 1.142 141 D CA 0.064 54.105 54.000 0.070 0.000 0.847 141 D CB 0.557 41.369 40.800 0.019 0.000 1.082 141 D HN 0.536 nan 8.370 nan 0.000 0.480 142 Y N -0.054 120.228 120.300 -0.030 0.000 2.670 142 Y HA 0.542 5.091 4.550 -0.001 0.000 0.334 142 Y C -1.265 174.625 175.900 -0.016 0.000 1.185 142 Y CA -1.348 56.740 58.100 -0.020 0.000 1.053 142 Y CB 0.940 39.392 38.460 -0.012 0.000 1.298 142 Y HN -0.022 nan 8.280 nan 0.000 0.459 143 K N 1.380 121.784 120.400 0.008 0.000 2.274 143 K HA 0.486 4.805 4.320 -0.001 0.000 0.262 143 K C -0.562 176.071 176.600 0.054 0.000 0.961 143 K CA -0.960 55.278 56.287 -0.081 0.000 0.833 143 K CB 1.989 34.457 32.500 -0.054 0.000 1.102 143 K HN 0.728 nan 8.250 nan 0.000 0.436 144 S N 1.526 117.248 115.700 0.036 0.000 2.549 144 S HA -0.019 4.450 4.470 -0.001 0.000 0.283 144 S C 1.601 176.321 174.600 0.200 0.000 1.320 144 S CA -0.801 57.506 58.200 0.179 0.000 1.058 144 S CB 0.114 63.449 63.200 0.225 0.000 0.882 144 S HN 0.858 nan 8.310 nan 0.000 0.498 145 C N 3.778 123.195 119.300 0.196 0.000 2.419 145 C HA 0.226 4.686 4.460 -0.001 0.000 0.283 145 C C 2.039 177.165 174.990 0.227 0.000 1.373 145 C CA 0.420 59.546 59.018 0.181 0.000 1.781 145 C CB -1.960 25.871 27.740 0.151 0.000 1.886 145 C HN 0.882 nan 8.230 nan 0.000 0.520 146 A N -0.878 122.087 122.820 0.242 0.000 2.379 146 A HA 0.205 4.525 4.320 -0.001 0.000 0.236 146 A C 1.612 179.357 177.584 0.267 0.000 1.272 146 A CA 0.477 52.693 52.037 0.298 0.000 0.886 146 A CB -1.127 18.007 19.000 0.224 0.000 0.962 146 A HN 0.777 nan 8.150 nan 0.000 0.504 147 H N 0.835 119.999 119.070 0.157 0.000 2.319 147 H HA -0.159 4.396 4.556 -0.001 0.000 0.297 147 H C 0.946 176.344 175.328 0.117 0.000 1.097 147 H CA 2.341 58.490 56.048 0.168 0.000 1.285 147 H CB 0.230 30.069 29.762 0.129 0.000 1.368 147 H HN 0.389 nan 8.280 nan 0.000 0.495 148 D N -1.065 119.378 120.400 0.072 0.000 2.371 148 D HA -0.100 4.539 4.640 -0.001 0.000 0.221 148 D C 1.027 177.051 176.300 -0.459 0.000 0.986 148 D CA 0.556 54.441 54.000 -0.190 0.000 0.899 148 D CB -0.305 40.321 40.800 -0.290 0.000 0.902 148 D HN 0.599 nan 8.370 nan 0.000 0.530 149 W N -0.083 121.216 121.300 -0.002 0.000 3.114 149 W HA 0.097 4.756 4.660 -0.001 0.000 0.279 149 W C 1.838 178.278 176.519 -0.132 0.000 1.277 149 W CA -0.161 57.155 57.345 -0.048 0.000 1.630 149 W CB 0.338 29.780 29.460 -0.030 0.000 1.087 149 W HN -0.211 nan 8.180 nan 0.000 0.637 150 V N -1.474 118.395 119.914 -0.076 0.000 2.949 150 V HA 0.032 4.152 4.120 -0.001 0.000 0.245 150 V C -0.377 175.321 176.094 -0.660 0.000 1.086 150 V CA 0.817 62.885 62.300 -0.387 0.000 1.097 150 V CB -0.411 31.101 31.823 -0.520 0.000 0.762 150 V HN -0.130 nan 8.190 nan 0.000 0.470 151 Y N 0.774 120.937 120.300 -0.227 0.000 2.425 151 Y HA 0.481 5.030 4.550 -0.001 0.000 0.344 151 Y C 0.578 176.395 175.900 -0.137 0.000 0.969 151 Y CA -1.677 56.308 58.100 -0.192 0.000 1.052 151 Y CB 1.115 39.402 38.460 -0.288 0.000 1.215 151 Y HN 0.221 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.242 120.200 0.070 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.409 56.400 0.015 0.000 0.976 152 E CB 0.000 29.703 29.700 0.005 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440