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 1avg_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.163 176.117 0.077 0.000 1.063 16 I CA 0.000 61.344 61.300 0.073 0.000 1.566 16 I CB 0.000 38.025 38.000 0.041 0.000 1.214 17 V N 5.857 125.824 119.914 0.088 0.000 2.407 17 V HA 0.426 4.546 4.120 0.001 0.000 0.278 17 V C 0.646 176.790 176.094 0.084 0.000 1.037 17 V CA -0.279 62.072 62.300 0.084 0.000 0.900 17 V CB 1.207 33.081 31.823 0.086 0.000 0.983 17 V HN 0.844 nan 8.190 nan 0.000 0.459 18 E N 2.119 122.361 120.200 0.069 0.000 2.416 18 E HA -0.168 4.183 4.350 0.001 0.000 0.249 18 E C 0.341 176.980 176.600 0.066 0.000 1.124 18 E CA 1.008 57.446 56.400 0.063 0.000 0.732 18 E CB -1.019 28.720 29.700 0.066 0.000 1.286 18 E HN 1.009 nan 8.360 nan 0.000 0.394 19 G N -0.059 108.775 108.800 0.055 0.000 3.016 19 G HA2 0.700 4.661 3.960 0.001 0.000 0.270 19 G HA3 0.700 4.661 3.960 0.001 0.000 0.270 19 G C -0.269 174.649 174.900 0.031 0.000 1.352 19 G CA -0.295 44.833 45.100 0.047 0.000 1.060 19 G HN 0.110 nan 8.290 nan 0.000 0.538 20 Q N -0.470 119.342 119.800 0.020 0.000 2.484 20 Q HA 0.401 4.741 4.340 0.001 0.000 0.285 20 Q C -1.573 174.428 176.000 0.001 0.000 1.097 20 Q CA -0.946 54.866 55.803 0.015 0.000 0.802 20 Q CB 2.036 30.786 28.738 0.020 0.000 1.444 20 Q HN 0.311 nan 8.270 nan 0.000 0.429 21 D N 1.324 121.728 120.400 0.007 0.000 2.487 21 D HA 0.206 4.846 4.640 0.001 0.000 0.243 21 D C -0.445 175.866 176.300 0.018 0.000 1.154 21 D CA 0.557 54.560 54.000 0.005 0.000 0.876 21 D CB 0.865 41.685 40.800 0.033 0.000 1.161 21 D HN 0.621 nan 8.370 nan 0.000 0.478 22 A N 3.382 126.203 122.820 0.001 0.000 2.354 22 A HA 0.256 4.577 4.320 0.001 0.000 0.269 22 A C 0.472 178.147 177.584 0.152 0.000 1.109 22 A CA -0.539 51.510 52.037 0.021 0.000 0.800 22 A CB 0.407 19.370 19.000 -0.062 0.000 1.045 22 A HN 0.483 nan 8.150 nan 0.000 0.489 23 E N 0.406 120.644 120.200 0.063 0.000 2.425 23 E HA 0.237 4.588 4.350 0.001 0.000 0.258 23 E C 0.084 176.681 176.600 -0.006 0.000 1.151 23 E CA -0.187 56.231 56.400 0.029 0.000 0.958 23 E CB 0.623 30.312 29.700 -0.018 0.000 0.968 23 E HN 0.439 nan 8.360 nan 0.000 0.451 24 V N 1.945 121.754 119.914 -0.173 0.000 2.655 24 V HA 0.283 4.403 4.120 0.001 0.000 0.300 24 V C 1.190 177.247 176.094 -0.061 0.000 1.044 24 V CA 1.549 63.692 62.300 -0.262 0.000 1.095 24 V CB 0.195 31.819 31.823 -0.333 0.000 0.952 24 V HN 0.878 nan 8.190 nan 0.000 0.485 25 G N 4.726 113.530 108.800 0.008 0.000 2.153 25 G HA2 -0.294 3.666 3.960 0.001 0.000 0.252 25 G HA3 -0.294 3.666 3.960 0.001 0.000 0.252 25 G C 0.555 175.340 174.900 -0.192 0.000 0.994 25 G CA 0.621 45.698 45.100 -0.038 0.000 0.698 25 G HN 1.070 nan 8.290 nan 0.000 0.521 26 L N 1.249 122.360 121.223 -0.187 0.000 2.042 26 L HA 0.212 4.553 4.340 0.001 0.000 0.210 26 L C 1.776 178.324 176.870 -0.537 0.000 1.076 26 L CA 2.811 57.485 54.840 -0.277 0.000 0.749 26 L CB -0.039 41.904 42.059 -0.194 0.000 0.893 26 L HN 0.861 nan 8.230 nan 0.000 0.432 27 S N -1.571 113.753 115.700 -0.626 0.000 2.389 27 S HA 0.425 4.895 4.470 0.001 0.000 0.201 27 S C -1.936 172.013 174.600 -1.085 0.000 1.422 27 S CA -0.978 56.505 58.200 -1.196 0.000 1.216 27 S CB 0.832 63.527 63.200 -0.841 0.000 1.130 27 S HN 0.142 nan 8.310 nan 0.000 0.465 28 P HA -0.022 nan 4.420 nan 0.000 0.236 28 P C 0.217 177.388 177.300 -0.214 0.000 1.172 28 P CA 0.545 63.390 63.100 -0.426 0.000 0.759 28 P CB -0.514 31.030 31.700 -0.260 0.000 0.843 29 W N -1.325 119.987 121.300 0.021 0.000 3.220 29 W HA 0.441 5.101 4.660 0.001 0.000 0.328 29 W C 0.489 177.041 176.519 0.055 0.000 1.205 29 W CA -0.679 56.687 57.345 0.034 0.000 1.773 29 W CB -1.273 28.191 29.460 0.006 0.000 1.086 29 W HN -0.181 nan 8.180 nan 0.000 0.622 30 Q N 2.490 122.333 119.800 0.072 0.000 2.286 30 Q HA 0.311 4.652 4.340 0.001 0.000 0.265 30 Q C -0.650 175.494 176.000 0.241 0.000 1.080 30 Q CA 0.121 56.005 55.803 0.134 0.000 0.906 30 Q CB 0.683 29.380 28.738 -0.069 0.000 1.227 30 Q HN 0.121 nan 8.270 nan 0.000 0.409 31 V N 5.182 125.264 119.914 0.280 0.000 2.834 31 V HA 0.481 4.601 4.120 0.001 0.000 0.313 31 V C -0.078 176.232 176.094 0.360 0.000 1.060 31 V CA -0.857 61.607 62.300 0.273 0.000 0.989 31 V CB 1.918 33.868 31.823 0.211 0.000 1.041 31 V HN 0.885 nan 8.190 nan 0.000 0.459 32 M N 3.897 123.650 119.600 0.255 0.000 2.190 32 M HA 0.506 4.986 4.480 0.001 0.000 0.312 32 M C -1.526 174.870 176.300 0.160 0.000 0.990 32 M CA -0.626 54.797 55.300 0.205 0.000 0.927 32 M CB 1.356 33.871 32.600 -0.142 0.000 1.571 32 M HN 0.515 nan 8.290 nan 0.000 0.427 33 L N 5.325 126.655 121.223 0.179 0.000 2.313 33 L HA 0.357 4.697 4.340 0.001 0.000 0.282 33 L C -1.232 175.753 176.870 0.191 0.000 1.092 33 L CA -0.034 54.897 54.840 0.152 0.000 0.831 33 L CB 0.584 42.707 42.059 0.106 0.000 1.159 33 L HN 0.622 nan 8.230 nan 0.000 0.442 34 F N 4.088 124.030 119.950 -0.013 0.000 2.532 34 F HA 0.539 5.066 4.527 0.001 0.000 0.321 34 F C 0.317 176.103 175.800 -0.023 0.000 1.089 34 F CA -0.673 57.307 58.000 -0.033 0.000 0.926 34 F CB 1.603 40.573 39.000 -0.049 0.000 1.168 34 F HN 0.393 nan 8.300 nan 0.000 0.459 35 R N 1.339 121.609 120.500 -0.382 0.000 2.601 35 R HA 0.512 4.852 4.340 0.001 0.000 0.220 35 R C -0.616 175.568 176.300 -0.193 0.000 1.329 35 R CA -0.500 55.459 56.100 -0.234 0.000 1.043 35 R CB 0.848 30.997 30.300 -0.252 0.000 1.807 35 R HN 0.588 nan 8.270 nan 0.000 0.537 36 S N 1.519 117.187 115.700 -0.054 0.000 2.465 36 S HA 0.242 4.712 4.470 0.001 0.000 0.280 36 S C -1.839 172.721 174.600 -0.068 0.000 1.232 36 S CA -1.421 56.746 58.200 -0.055 0.000 1.066 36 S CB 0.205 63.387 63.200 -0.030 0.000 0.929 36 S HN 0.450 nan 8.310 nan 0.000 0.494 37 P HA 0.140 nan 4.420 nan 0.000 0.272 37 P C -0.820 176.379 177.300 -0.168 0.000 1.230 37 P CA -0.483 62.560 63.100 -0.095 0.000 0.788 37 P CB 0.425 32.074 31.700 -0.085 0.000 0.949 38 Q N 1.001 120.709 119.800 -0.154 0.000 2.274 38 Q HA 0.163 4.504 4.340 0.001 0.000 0.280 38 Q C 0.107 175.842 176.000 -0.441 0.000 1.047 38 Q CA 0.841 56.461 55.803 -0.305 0.000 0.907 38 Q CB 0.559 29.317 28.738 0.032 0.000 1.171 38 Q HN 0.458 nan 8.270 nan 0.000 0.381 39 E N 2.728 122.410 120.200 -0.864 0.000 2.400 39 E HA 0.182 4.533 4.350 0.001 0.000 0.285 39 E C -1.872 174.344 176.600 -0.639 0.000 1.005 39 E CA -0.557 55.523 56.400 -0.533 0.000 0.816 39 E CB 1.422 30.935 29.700 -0.311 0.000 1.220 39 E HN 0.553 nan 8.360 nan 0.000 0.426 40 L N 5.811 126.873 121.223 -0.267 0.000 2.360 40 L HA 0.278 4.619 4.340 0.001 0.000 0.276 40 L C 0.040 176.876 176.870 -0.057 0.000 1.121 40 L CA 0.001 54.798 54.840 -0.072 0.000 0.845 40 L CB 0.332 42.410 42.059 0.031 0.000 1.143 40 L HN 0.754 nan 8.230 nan 0.000 0.452 41 L N 4.579 125.788 121.223 -0.024 0.000 2.286 41 L HA 0.238 4.579 4.340 0.001 0.000 0.203 41 L C 0.411 177.308 176.870 0.045 0.000 1.068 41 L CA 0.141 54.977 54.840 -0.007 0.000 0.811 41 L CB 0.309 42.352 42.059 -0.026 0.000 0.989 41 L HN 0.630 nan 8.230 nan 0.000 0.467 42 c N -2.128 116.525 118.600 0.089 0.000 3.253 42 c HA 0.612 5.182 4.570 0.001 0.000 0.362 42 c C 0.172 174.383 174.090 0.201 0.000 1.487 42 c CA -0.890 55.509 56.329 0.118 0.000 1.179 42 c CB 0.921 43.458 42.510 0.045 0.000 1.660 42 c HN 0.403 nan 8.230 nan 0.000 0.438 43 G N -0.221 108.704 108.800 0.209 0.000 2.601 43 G HA2 0.928 4.889 3.960 0.001 0.000 0.317 43 G HA3 0.928 4.889 3.960 0.001 0.000 0.317 43 G C -0.809 174.217 174.900 0.210 0.000 1.246 43 G CA 0.349 45.613 45.100 0.272 0.000 1.012 43 G HN 1.649 nan 8.290 nan 0.000 0.494 44 A N -1.207 121.749 122.820 0.228 0.000 2.536 44 A HA 0.823 5.144 4.320 0.001 0.000 0.293 44 A C -0.819 176.901 177.584 0.225 0.000 1.119 44 A CA -0.049 52.110 52.037 0.204 0.000 0.654 44 A CB 1.194 20.309 19.000 0.190 0.000 1.291 44 A HN 1.659 nan 8.150 nan 0.000 0.439 45 S N -0.679 115.153 115.700 0.220 0.000 2.547 45 S HA 0.604 5.074 4.470 0.001 0.000 0.281 45 S C -1.612 173.123 174.600 0.226 0.000 1.118 45 S CA -0.412 57.932 58.200 0.241 0.000 0.947 45 S CB 1.128 64.444 63.200 0.193 0.000 1.053 45 S HN 1.467 nan 8.310 nan 0.000 0.482 46 L N 6.744 128.123 121.223 0.260 0.000 2.278 46 L HA 0.515 4.856 4.340 0.001 0.000 0.287 46 L C 0.808 177.782 176.870 0.172 0.000 1.072 46 L CA 0.065 55.036 54.840 0.219 0.000 0.819 46 L CB 0.493 42.686 42.059 0.224 0.000 1.176 46 L HN 0.814 nan 8.230 nan 0.000 0.435 47 I N 0.977 121.640 120.570 0.156 0.000 3.645 47 I HA 0.319 4.490 4.170 0.001 0.000 0.300 47 I C 0.539 176.709 176.117 0.088 0.000 1.260 47 I CA 0.319 61.677 61.300 0.097 0.000 1.365 47 I CB -0.058 37.997 38.000 0.090 0.000 1.077 47 I HN 0.609 nan 8.210 nan 0.000 0.439 48 S N 0.605 116.391 115.700 0.144 0.000 2.727 48 S HA 0.206 4.676 4.470 0.001 0.000 0.278 48 S C -0.076 174.604 174.600 0.133 0.000 1.186 48 S CA -0.040 58.240 58.200 0.133 0.000 0.836 48 S CB 1.078 64.401 63.200 0.204 0.000 1.186 48 S HN 0.266 nan 8.310 nan 0.000 0.499 49 D N 0.061 120.527 120.400 0.110 0.000 2.371 49 D HA -0.051 4.590 4.640 0.001 0.000 0.221 49 D C 1.166 177.499 176.300 0.054 0.000 0.986 49 D CA 0.736 54.785 54.000 0.083 0.000 0.899 49 D CB -0.296 40.545 40.800 0.068 0.000 0.902 49 D HN 0.729 nan 8.370 nan 0.000 0.530 50 R N -2.026 118.507 120.500 0.055 0.000 2.538 50 R HA 0.258 4.599 4.340 0.001 0.000 0.372 50 R C -0.930 175.205 176.300 -0.274 0.000 0.950 50 R CA -0.688 55.346 56.100 -0.110 0.000 1.168 50 R CB -0.448 29.744 30.300 -0.179 0.000 1.542 50 R HN -0.006 nan 8.270 nan 0.000 0.536 51 W N 1.125 122.452 121.300 0.046 0.000 2.739 51 W HA 0.561 5.222 4.660 0.001 0.000 0.331 51 W C -0.909 175.651 176.519 0.069 0.000 1.049 51 W CA -0.983 56.392 57.345 0.050 0.000 1.234 51 W CB 2.329 31.801 29.460 0.020 0.000 1.404 51 W HN -0.180 nan 8.180 nan 0.000 0.477 52 V N 5.862 125.979 119.914 0.340 0.000 2.588 52 V HA 0.638 4.758 4.120 0.001 0.000 0.304 52 V C -1.595 174.665 176.094 0.277 0.000 1.042 52 V CA -0.985 61.468 62.300 0.256 0.000 0.877 52 V CB 1.555 33.489 31.823 0.185 0.000 0.996 52 V HN 0.428 nan 8.190 nan 0.000 0.425 53 L N 5.961 127.327 121.223 0.239 0.000 2.322 53 L HA 0.911 5.252 4.340 0.001 0.000 0.279 53 L C 0.106 177.099 176.870 0.206 0.000 1.036 53 L CA 0.966 55.947 54.840 0.234 0.000 0.807 53 L CB 1.875 44.061 42.059 0.211 0.000 1.226 53 L HN 0.988 nan 8.230 nan 0.000 0.433 54 T N 2.396 117.068 114.554 0.196 0.000 2.648 54 T HA 0.797 5.147 4.350 0.001 0.000 0.304 54 T C -1.537 173.229 174.700 0.111 0.000 1.312 54 T CA -0.006 62.182 62.100 0.146 0.000 1.023 54 T CB 0.994 69.934 68.868 0.121 0.000 1.612 54 T HN 0.835 nan 8.240 nan 0.000 0.487 55 A N 0.459 123.307 122.820 0.047 0.000 2.303 55 A HA 0.774 5.094 4.320 0.001 0.000 0.317 55 A C 1.436 178.960 177.584 -0.100 0.000 1.149 55 A CA 0.246 52.286 52.037 0.005 0.000 0.822 55 A CB 0.536 19.550 19.000 0.025 0.000 1.131 55 A HN 1.213 nan 8.150 nan 0.000 0.493 56 A N 1.010 123.712 122.820 -0.196 0.000 1.902 56 A HA -0.166 4.154 4.320 0.001 0.000 0.217 56 A C 1.785 179.169 177.584 -0.334 0.000 1.181 56 A CA 1.813 53.578 52.037 -0.454 0.000 0.623 56 A CB -1.045 17.244 19.000 -1.184 0.000 0.818 56 A HN 1.124 nan 8.150 nan 0.000 0.443 57 H N -1.531 117.443 119.070 -0.160 0.000 2.561 57 H HA -0.049 4.507 4.556 0.001 0.000 0.278 57 H C 1.513 176.865 175.328 0.039 0.000 1.014 57 H CA 1.288 57.378 56.048 0.070 0.000 1.211 57 H CB -0.696 29.192 29.762 0.210 0.000 1.365 57 H HN 0.419 nan 8.280 nan 0.000 0.594 58 c N 0.944 119.348 118.600 -0.327 0.000 2.514 58 c HA 0.261 4.831 4.570 0.001 0.000 0.271 58 c C 1.362 175.403 174.090 -0.083 0.000 1.399 58 c CA -0.226 55.968 56.329 -0.224 0.000 1.765 58 c CB -0.667 41.731 42.510 -0.187 0.000 1.893 58 c HN 0.347 nan 8.230 nan 0.000 0.531 59 L N -0.021 121.163 121.223 -0.066 0.000 2.304 59 L HA 0.494 4.834 4.340 0.001 0.000 0.268 59 L C 0.473 177.326 176.870 -0.029 0.000 1.010 59 L CA -0.173 54.646 54.840 -0.035 0.000 0.813 59 L CB 1.332 43.377 42.059 -0.024 0.000 1.315 59 L HN 0.048 nan 8.230 nan 0.000 0.445 60 T N -2.799 111.746 114.554 -0.015 0.000 2.948 60 T HA 0.273 4.624 4.350 0.001 0.000 0.285 60 T C 1.130 175.822 174.700 -0.012 0.000 1.019 60 T CA -0.324 61.767 62.100 -0.015 0.000 1.013 60 T CB 1.559 70.418 68.868 -0.017 0.000 1.117 60 T HN 0.461 nan 8.240 nan 0.000 0.533 61 V N -1.491 118.413 119.914 -0.017 0.000 2.688 61 V HA -0.122 3.998 4.120 0.001 0.000 0.256 61 V C 1.318 177.406 176.094 -0.010 0.000 1.084 61 V CA 1.743 64.034 62.300 -0.015 0.000 1.103 61 V CB -0.914 30.892 31.823 -0.028 0.000 0.688 61 V HN 0.828 nan 8.190 nan 0.000 0.480 62 D N 0.228 120.621 120.400 -0.012 0.000 2.340 62 D HA -0.015 4.626 4.640 0.001 0.000 0.220 62 D C 1.102 177.398 176.300 -0.007 0.000 1.039 62 D CA 0.913 54.908 54.000 -0.009 0.000 0.866 62 D CB 0.206 40.999 40.800 -0.012 0.000 0.913 62 D HN 0.583 nan 8.370 nan 0.000 0.523 63 D N 0.161 120.557 120.400 -0.008 0.000 2.366 63 D HA 0.107 4.748 4.640 0.001 0.000 0.205 63 D C 0.941 177.238 176.300 -0.005 0.000 1.022 63 D CA 0.314 54.307 54.000 -0.012 0.000 0.868 63 D CB 1.205 41.993 40.800 -0.020 0.000 0.953 63 D HN 0.232 nan 8.370 nan 0.000 0.514 64 L N -0.194 121.036 121.223 0.011 0.000 2.257 64 L HA 0.663 5.004 4.340 0.001 0.000 0.257 64 L C -0.984 175.921 176.870 0.057 0.000 1.033 64 L CA -1.395 53.466 54.840 0.035 0.000 0.835 64 L CB 1.378 43.457 42.059 0.034 0.000 1.398 64 L HN -0.265 nan 8.230 nan 0.000 0.429 65 L N -1.046 120.236 121.223 0.098 0.000 2.506 65 L HA 0.839 5.179 4.340 0.001 0.000 0.257 65 L C -0.733 176.202 176.870 0.107 0.000 0.964 65 L CA -0.893 54.001 54.840 0.090 0.000 0.836 65 L CB 1.531 43.643 42.059 0.089 0.000 1.384 65 L HN 0.376 nan 8.230 nan 0.000 0.410 66 V N -0.444 119.512 119.914 0.069 0.000 2.427 66 V HA 0.727 4.847 4.120 0.001 0.000 0.286 66 V C -0.089 176.022 176.094 0.029 0.000 1.034 66 V CA -0.615 61.727 62.300 0.070 0.000 0.893 66 V CB 1.129 32.997 31.823 0.076 0.000 0.982 66 V HN 0.836 nan 8.190 nan 0.000 0.452 67 R N 5.231 125.729 120.500 -0.003 0.000 2.265 67 R HA 0.698 5.038 4.340 0.001 0.000 0.328 67 R C -0.999 175.298 176.300 -0.004 0.000 0.969 67 R CA -0.449 55.611 56.100 -0.066 0.000 0.832 67 R CB 1.774 31.939 30.300 -0.225 0.000 1.139 67 R HN 0.760 nan 8.270 nan 0.000 0.457 68 I N -0.033 120.551 120.570 0.023 0.000 2.648 68 I HA 0.402 4.573 4.170 0.001 0.000 0.304 68 I C 1.124 177.274 176.117 0.056 0.000 1.009 68 I CA -0.556 60.787 61.300 0.072 0.000 1.114 68 I CB 2.025 40.076 38.000 0.084 0.000 1.293 68 I HN 0.847 nan 8.210 nan 0.000 0.449 69 G N 2.976 111.832 108.800 0.094 0.000 2.176 69 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 69 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 69 G C 0.255 175.186 174.900 0.051 0.000 0.979 69 G CA -0.264 44.891 45.100 0.091 0.000 0.641 69 G HN 0.606 nan 8.290 nan 0.000 0.530 70 K N -0.817 119.631 120.400 0.080 0.000 2.149 70 K HA 0.500 4.821 4.320 0.001 0.000 0.245 70 K C 0.960 177.722 176.600 0.270 0.000 1.024 70 K CA -0.034 56.304 56.287 0.085 0.000 0.899 70 K CB 0.702 33.190 32.500 -0.021 0.000 1.038 70 K HN 0.354 nan 8.250 nan 0.000 0.496 71 H N -0.995 118.145 119.070 0.118 0.000 2.006 71 H HA 0.067 4.624 4.556 0.001 0.000 0.189 71 H C 0.067 175.551 175.328 0.260 0.000 0.887 71 H CA -0.005 56.146 56.048 0.173 0.000 0.958 71 H CB 0.935 30.707 29.762 0.017 0.000 1.163 71 H HN 0.511 nan 8.280 nan 0.000 0.364 72 S N 0.445 116.199 115.700 0.090 0.000 2.601 72 S HA 0.149 4.620 4.470 0.001 0.000 0.271 72 S C 1.374 175.900 174.600 -0.122 0.000 1.305 72 S CA -0.441 57.763 58.200 0.006 0.000 1.022 72 S CB 1.099 64.294 63.200 -0.008 0.000 0.940 72 S HN 0.606 nan 8.310 nan 0.000 0.525 73 R N 0.877 121.272 120.500 -0.176 0.000 2.175 73 R HA 0.096 4.437 4.340 0.001 0.000 0.202 73 R C 1.502 177.639 176.300 -0.271 0.000 1.018 73 R CA 1.072 56.896 56.100 -0.460 0.000 1.029 73 R CB -0.875 29.202 30.300 -0.371 0.000 0.959 73 R HN 0.644 nan 8.270 nan 0.000 0.480 74 T N -1.888 112.589 114.554 -0.128 0.000 3.037 74 T HA 0.184 4.535 4.350 0.001 0.000 0.252 74 T C 0.959 175.625 174.700 -0.056 0.000 1.073 74 T CA -0.270 61.794 62.100 -0.061 0.000 1.091 74 T CB 0.155 69.008 68.868 -0.025 0.000 0.935 74 T HN 0.051 nan 8.240 nan 0.000 0.488 75 R N 0.471 120.926 120.500 -0.075 0.000 2.404 75 R HA 0.478 4.819 4.340 0.001 0.000 0.291 75 R C -0.523 175.731 176.300 -0.078 0.000 1.025 75 R CA -0.771 55.299 56.100 -0.050 0.000 0.991 75 R CB 0.550 30.824 30.300 -0.043 0.000 1.053 75 R HN 0.328 nan 8.270 nan 0.000 0.479 76 Y N 2.209 122.435 120.300 -0.124 0.000 2.421 76 Y HA 0.197 4.747 4.550 0.001 0.000 0.366 76 Y C 1.044 176.880 175.900 -0.107 0.000 1.360 76 Y CA 0.016 58.032 58.100 -0.139 0.000 1.663 76 Y CB 0.709 39.094 38.460 -0.123 0.000 1.677 76 Y HN 0.577 nan 8.280 nan 0.000 0.584 77 R N -0.549 119.597 120.500 -0.589 0.000 2.769 77 R HA 0.162 4.502 4.340 0.001 0.000 0.191 77 R C 1.453 177.633 176.300 -0.201 0.000 0.881 77 R CA 0.147 56.063 56.100 -0.307 0.000 1.133 77 R CB 0.227 30.509 30.300 -0.031 0.000 1.607 77 R HN 0.653 nan 8.270 nan 0.000 0.613 78 K N 0.699 120.976 120.400 -0.204 0.000 2.296 78 K HA 0.010 4.331 4.320 0.001 0.000 0.200 78 K C 1.646 178.124 176.600 -0.203 0.000 1.048 78 K CA 1.462 57.652 56.287 -0.161 0.000 0.966 78 K CB 0.680 33.088 32.500 -0.153 0.000 0.754 78 K HN 0.188 nan 8.250 nan 0.000 0.466 79 V N -2.733 116.996 119.914 -0.308 0.000 3.431 79 V HA 0.149 4.270 4.120 0.001 0.000 0.255 79 V C 0.547 176.533 176.094 -0.181 0.000 1.403 79 V CA -0.400 61.690 62.300 -0.351 0.000 1.101 79 V CB 0.150 31.516 31.823 -0.761 0.000 0.891 79 V HN 0.051 nan 8.190 nan 0.000 0.446 80 E N 1.974 122.026 120.200 -0.246 0.000 2.331 80 E HA 0.361 4.711 4.350 0.001 0.000 0.272 80 E C -0.875 175.668 176.600 -0.094 0.000 1.036 80 E CA -0.521 55.760 56.400 -0.197 0.000 0.864 80 E CB 0.690 30.176 29.700 -0.357 0.000 1.035 80 E HN 0.276 nan 8.360 nan 0.000 0.408 81 K N 4.415 124.801 120.400 -0.023 0.000 2.443 81 K HA 0.431 4.751 4.320 0.001 0.000 0.252 81 K C -0.647 175.968 176.600 0.026 0.000 0.933 81 K CA -0.637 55.665 56.287 0.024 0.000 0.792 81 K CB 1.587 34.107 32.500 0.034 0.000 1.185 81 K HN 0.548 nan 8.250 nan 0.000 0.425 82 I N 1.138 121.733 120.570 0.041 0.000 2.359 82 I HA 0.273 4.444 4.170 0.001 0.000 0.294 82 I C 0.355 176.481 176.117 0.016 0.000 0.987 82 I CA -0.449 60.862 61.300 0.018 0.000 1.225 82 I CB 1.845 39.853 38.000 0.012 0.000 1.366 82 I HN 0.405 nan 8.210 nan 0.000 0.466 83 S N 6.387 122.096 115.700 0.014 0.000 2.632 83 S HA 0.768 5.238 4.470 0.001 0.000 0.289 83 S C -0.693 173.913 174.600 0.010 0.000 1.115 83 S CA -0.731 57.476 58.200 0.011 0.000 0.889 83 S CB 1.681 64.889 63.200 0.014 0.000 1.116 83 S HN 0.494 nan 8.310 nan 0.000 0.486 84 M N 2.574 122.174 119.600 -0.001 0.000 2.662 84 M HA 0.523 5.004 4.480 0.001 0.000 0.310 84 M C -1.175 175.115 176.300 -0.017 0.000 1.204 84 M CA -0.730 54.569 55.300 -0.002 0.000 0.891 84 M CB 1.620 34.217 32.600 -0.006 0.000 1.732 84 M HN 0.429 nan 8.290 nan 0.000 0.467 85 L N 0.310 121.523 121.223 -0.016 0.000 2.379 85 L HA 0.328 4.669 4.340 0.001 0.000 0.269 85 L C 0.269 177.110 176.870 -0.048 0.000 1.084 85 L CA -0.119 54.701 54.840 -0.034 0.000 0.802 85 L CB 0.987 43.038 42.059 -0.014 0.000 1.175 85 L HN 0.776 nan 8.230 nan 0.000 0.448 86 D N -0.127 120.229 120.400 -0.075 0.000 2.470 86 D HA 0.125 4.766 4.640 0.001 0.000 0.238 86 D C 0.002 176.256 176.300 -0.077 0.000 1.054 86 D CA 0.401 54.358 54.000 -0.072 0.000 0.896 86 D CB 0.799 41.546 40.800 -0.088 0.000 1.118 86 D HN 0.396 nan 8.370 nan 0.000 0.497 87 K N 0.030 120.376 120.400 -0.089 0.000 2.557 87 K HA 0.457 4.778 4.320 0.001 0.000 0.261 87 K C -1.777 174.767 176.600 -0.094 0.000 0.932 87 K CA -0.607 55.599 56.287 -0.135 0.000 0.829 87 K CB 1.720 34.114 32.500 -0.177 0.000 1.358 87 K HN -0.094 nan 8.250 nan 0.000 0.430 88 I N 3.799 124.276 120.570 -0.154 0.000 2.406 88 I HA 0.328 4.499 4.170 0.001 0.000 0.290 88 I C -1.271 174.795 176.117 -0.084 0.000 0.999 88 I CA -0.814 60.480 61.300 -0.011 0.000 1.124 88 I CB 1.210 39.214 38.000 0.006 0.000 1.289 88 I HN 0.537 nan 8.210 nan 0.000 0.441 89 Y N 6.625 127.054 120.300 0.214 0.000 2.328 89 Y HA 0.554 5.105 4.550 0.001 0.000 0.333 89 Y C -0.044 176.051 175.900 0.326 0.000 0.958 89 Y CA -0.530 57.727 58.100 0.262 0.000 1.167 89 Y CB 1.428 40.059 38.460 0.284 0.000 1.151 89 Y HN 0.322 nan 8.280 nan 0.000 0.470 90 I N 3.170 123.969 120.570 0.381 0.000 2.441 90 I HA 0.191 4.362 4.170 0.001 0.000 0.295 90 I C 0.072 176.359 176.117 0.283 0.000 0.994 90 I CA -1.056 60.406 61.300 0.270 0.000 1.144 90 I CB 1.180 39.262 38.000 0.137 0.000 1.314 90 I HN 0.580 nan 8.210 nan 0.000 0.445 91 H N 7.565 126.628 119.070 -0.011 0.000 3.107 91 H HA 0.014 4.571 4.556 0.001 0.000 0.301 91 H C -1.811 173.542 175.328 0.041 0.000 0.981 91 H CA -0.790 55.130 56.048 -0.214 0.000 1.443 91 H CB 1.254 30.640 29.762 -0.627 0.000 1.479 91 H HN 0.342 nan 8.280 nan 0.000 0.564 92 P HA -0.137 nan 4.420 nan 0.000 0.216 92 P C 0.997 178.433 177.300 0.227 0.000 1.150 92 P CA 1.362 64.555 63.100 0.155 0.000 0.843 92 P CB 0.301 32.047 31.700 0.077 0.000 0.787 93 R N -2.109 118.618 120.500 0.378 0.000 2.335 93 R HA 0.080 4.421 4.340 0.001 0.000 0.223 93 R C 0.148 176.529 176.300 0.135 0.000 0.940 93 R CA -0.444 55.786 56.100 0.217 0.000 1.086 93 R CB -1.688 28.713 30.300 0.168 0.000 1.073 93 R HN 0.225 nan 8.270 nan 0.000 0.504 94 Y N 1.326 121.678 120.300 0.086 0.000 2.677 94 Y HA 0.025 4.575 4.550 0.001 0.000 0.335 94 Y C -0.175 175.750 175.900 0.042 0.000 1.162 94 Y CA -0.787 57.343 58.100 0.051 0.000 1.483 94 Y CB -0.086 38.459 38.460 0.142 0.000 1.209 94 Y HN -0.062 nan 8.280 nan 0.000 0.528 95 N N 8.609 127.110 118.700 -0.332 0.000 2.645 95 N HA 0.046 4.787 4.740 0.001 0.000 0.233 95 N C -0.535 174.606 175.510 -0.615 0.000 1.058 95 N CA -0.601 52.155 53.050 -0.490 0.000 0.942 95 N CB -0.088 38.223 38.487 -0.293 0.000 1.210 95 N HN 0.810 nan 8.380 nan 0.000 0.512 96 W N 4.218 125.065 121.300 -0.755 0.000 2.708 96 W HA 0.292 4.952 4.660 0.001 0.000 0.440 96 W C 0.399 176.736 176.519 -0.304 0.000 0.688 96 W CA -0.668 56.344 57.345 -0.555 0.000 2.213 96 W CB -0.815 28.331 29.460 -0.523 0.000 1.209 96 W HN 0.388 nan 8.180 nan 0.000 0.783 97 E N 2.621 122.618 120.200 -0.339 0.000 2.664 97 E HA -0.377 3.973 4.350 0.001 0.000 0.227 97 E C 1.246 177.660 176.600 -0.309 0.000 0.865 97 E CA 2.748 58.980 56.400 -0.279 0.000 1.109 97 E CB -0.757 28.789 29.700 -0.256 0.000 1.171 97 E HN 0.332 nan 8.360 nan 0.000 0.511 98 N N 0.852 119.357 118.700 -0.326 0.000 2.238 98 N HA 0.110 4.850 4.740 0.001 0.000 0.222 98 N C 0.047 175.303 175.510 -0.422 0.000 1.133 98 N CA 0.050 52.835 53.050 -0.441 0.000 0.854 98 N CB 0.139 38.405 38.487 -0.368 0.000 1.041 98 N HN 0.413 nan 8.380 nan 0.000 0.510 99 L N -0.281 120.781 121.223 -0.269 0.000 3.608 99 L HA -0.240 4.101 4.340 0.001 0.000 0.422 99 L C -0.548 176.352 176.870 0.050 0.000 1.260 99 L CA 0.419 55.220 54.840 -0.066 0.000 0.889 99 L CB -1.661 40.350 42.059 -0.080 0.000 1.821 99 L HN 0.268 nan 8.230 nan 0.000 0.884 100 D N 1.092 121.474 120.400 -0.030 0.000 2.382 100 D HA 0.255 4.896 4.640 0.001 0.000 0.245 100 D C 0.857 177.185 176.300 0.047 0.000 1.120 100 D CA 0.189 54.190 54.000 0.001 0.000 0.890 100 D CB 0.511 41.268 40.800 -0.071 0.000 1.201 100 D HN 0.197 nan 8.370 nan 0.000 0.433 101 R N 1.654 122.151 120.500 -0.005 0.000 3.333 101 R HA -0.225 4.116 4.340 0.001 0.000 0.256 101 R C -0.774 175.544 176.300 0.031 0.000 1.010 101 R CA 0.511 56.532 56.100 -0.132 0.000 0.680 101 R CB -1.562 28.468 30.300 -0.451 0.000 1.102 101 R HN 0.455 nan 8.270 nan 0.000 0.440 102 D N 1.357 121.844 120.400 0.144 0.000 2.498 102 D HA 0.315 4.956 4.640 0.001 0.000 0.229 102 D C -0.177 176.132 176.300 0.016 0.000 1.188 102 D CA 0.174 54.272 54.000 0.163 0.000 1.028 102 D CB 0.151 41.131 40.800 0.300 0.000 1.087 102 D HN 0.385 nan 8.370 nan 0.000 0.510 103 I N 1.214 121.717 120.570 -0.113 0.000 2.827 103 I HA 0.665 4.836 4.170 0.001 0.000 0.298 103 I C -1.776 174.320 176.117 -0.035 0.000 1.235 103 I CA -0.674 60.595 61.300 -0.051 0.000 1.021 103 I CB 1.781 39.749 38.000 -0.054 0.000 1.259 103 I HN 0.297 nan 8.210 nan 0.000 0.427 104 A N 6.273 129.176 122.820 0.139 0.000 2.515 104 A HA 0.822 5.142 4.320 0.001 0.000 0.298 104 A C -2.318 175.503 177.584 0.395 0.000 1.059 104 A CA -0.456 51.739 52.037 0.263 0.000 0.698 104 A CB 1.912 20.989 19.000 0.129 0.000 1.289 104 A HN 0.518 nan 8.150 nan 0.000 0.404 105 L N 1.784 123.309 121.223 0.503 0.000 2.356 105 L HA 0.688 5.028 4.340 0.001 0.000 0.277 105 L C -1.122 176.063 176.870 0.525 0.000 0.996 105 L CA -0.438 54.687 54.840 0.475 0.000 0.822 105 L CB 1.247 43.510 42.059 0.340 0.000 1.256 105 L HN 0.654 nan 8.230 nan 0.000 0.413 106 L N 4.219 125.702 121.223 0.433 0.000 2.329 106 L HA 0.576 4.917 4.340 0.001 0.000 0.279 106 L C -0.236 176.716 176.870 0.137 0.000 1.014 106 L CA -0.766 54.243 54.840 0.281 0.000 0.814 106 L CB 1.859 44.019 42.059 0.168 0.000 1.257 106 L HN 0.540 nan 8.230 nan 0.000 0.424 107 K N 2.869 123.200 120.400 -0.115 0.000 2.235 107 K HA 0.484 4.804 4.320 0.001 0.000 0.266 107 K C -1.063 175.348 176.600 -0.314 0.000 0.980 107 K CA -0.799 55.139 56.287 -0.582 0.000 0.849 107 K CB 1.264 33.300 32.500 -0.772 0.000 1.098 107 K HN 0.300 nan 8.250 nan 0.000 0.445 108 L N 4.263 125.303 121.223 -0.305 0.000 2.436 108 L HA 0.178 4.519 4.340 0.001 0.000 0.265 108 L C 1.533 178.309 176.870 -0.157 0.000 1.168 108 L CA 0.393 55.136 54.840 -0.161 0.000 0.815 108 L CB 0.754 42.748 42.059 -0.109 0.000 1.109 108 L HN 0.739 nan 8.230 nan 0.000 0.462 109 K N 0.827 121.170 120.400 -0.094 0.000 2.057 109 K HA -0.118 4.202 4.320 0.001 0.000 0.207 109 K C 0.444 177.004 176.600 -0.067 0.000 1.049 109 K CA 1.255 57.498 56.287 -0.074 0.000 0.931 109 K CB 0.083 32.556 32.500 -0.045 0.000 0.714 109 K HN 0.441 nan 8.250 nan 0.000 0.440 110 R N 0.499 120.965 120.500 -0.057 0.000 2.651 110 R HA 0.210 4.551 4.340 0.001 0.000 0.278 110 R C -2.978 173.300 176.300 -0.037 0.000 1.010 110 R CA -1.877 54.198 56.100 -0.040 0.000 0.896 110 R CB 1.392 31.679 30.300 -0.021 0.000 1.211 110 R HN -0.235 nan 8.270 nan 0.000 0.456 111 P HA 0.056 nan 4.420 nan 0.000 0.265 111 P C -0.228 177.077 177.300 0.008 0.000 1.193 111 P CA -0.051 63.043 63.100 -0.010 0.000 0.765 111 P CB 0.163 31.868 31.700 0.007 0.000 0.823 112 I N -0.041 120.540 120.570 0.019 0.000 3.211 112 I HA 0.283 4.454 4.170 0.001 0.000 0.297 112 I C 0.197 176.339 176.117 0.041 0.000 1.095 112 I CA -0.562 60.757 61.300 0.032 0.000 1.239 112 I CB -0.310 37.716 38.000 0.044 0.000 1.455 112 I HN 0.094 nan 8.210 nan 0.000 0.630 113 E N 3.173 123.399 120.200 0.044 0.000 2.115 113 E HA 0.501 4.851 4.350 0.001 0.000 0.282 113 E C -0.748 175.887 176.600 0.059 0.000 0.987 113 E CA -0.308 56.119 56.400 0.046 0.000 0.797 113 E CB 0.690 30.413 29.700 0.038 0.000 1.086 113 E HN 0.470 nan 8.360 nan 0.000 0.397 114 L N 2.205 123.469 121.223 0.067 0.000 2.452 114 L HA 0.422 4.762 4.340 0.001 0.000 0.267 114 L C 0.756 177.653 176.870 0.045 0.000 1.188 114 L CA 0.001 54.893 54.840 0.087 0.000 0.821 114 L CB 0.475 42.614 42.059 0.134 0.000 1.102 114 L HN 0.742 nan 8.230 nan 0.000 0.470 115 S N -0.760 114.948 115.700 0.014 0.000 2.930 115 S HA 0.243 4.714 4.470 0.001 0.000 0.306 115 S C -0.060 174.419 174.600 -0.202 0.000 1.238 115 S CA -0.720 57.440 58.200 -0.066 0.000 1.000 115 S CB 1.017 64.213 63.200 -0.006 0.000 1.342 115 S HN 0.521 nan 8.310 nan 0.000 0.575 116 D N -0.020 120.130 120.400 -0.417 0.000 2.317 116 D HA 0.165 4.805 4.640 0.001 0.000 0.211 116 D C 0.715 176.549 176.300 -0.775 0.000 0.966 116 D CA 1.095 54.704 54.000 -0.652 0.000 0.876 116 D CB -0.239 40.045 40.800 -0.861 0.000 0.927 116 D HN 0.525 nan 8.370 nan 0.000 0.519 117 Y N -0.299 119.959 120.300 -0.071 0.000 2.481 117 Y HA 0.350 4.901 4.550 0.001 0.000 0.258 117 Y C 0.815 176.685 175.900 -0.049 0.000 1.103 117 Y CA -0.222 57.833 58.100 -0.075 0.000 1.287 117 Y CB 0.730 39.152 38.460 -0.063 0.000 1.108 117 Y HN -0.188 nan 8.280 nan 0.000 0.529 118 I N 0.704 121.314 120.570 0.067 0.000 2.447 118 I HA 0.331 4.501 4.170 0.001 0.000 0.287 118 I C -0.860 175.359 176.117 0.171 0.000 1.023 118 I CA -0.465 60.897 61.300 0.104 0.000 1.083 118 I CB 1.682 39.748 38.000 0.110 0.000 1.245 118 I HN 0.106 nan 8.210 nan 0.000 0.434 119 H N 7.039 126.142 119.070 0.056 0.000 3.140 119 H HA 0.278 4.834 4.556 0.001 0.000 0.336 119 H C -2.971 172.519 175.328 0.271 0.000 1.142 119 H CA -1.361 54.756 56.048 0.114 0.000 1.308 119 H CB 3.320 33.121 29.762 0.066 0.000 1.970 119 H HN 0.250 nan 8.280 nan 0.000 0.521 120 P HA 0.022 nan 4.420 nan 0.000 0.275 120 P C -0.179 177.108 177.300 -0.020 0.000 1.227 120 P CA -0.152 62.948 63.100 0.000 0.000 0.781 120 P CB 2.013 33.668 31.700 -0.075 0.000 0.906 121 V N 4.091 123.944 119.914 -0.102 0.000 2.904 121 V HA 0.188 4.308 4.120 0.001 0.000 0.305 121 V C 0.041 175.907 176.094 -0.380 0.000 1.067 121 V CA -0.345 61.594 62.300 -0.602 0.000 1.044 121 V CB 1.067 32.166 31.823 -1.206 0.000 1.050 121 V HN 0.692 nan 8.190 nan 0.000 0.475 122 C N 5.578 124.599 119.300 -0.465 0.000 2.534 122 C HA 0.462 4.923 4.460 0.001 0.000 0.385 122 C C 0.235 175.113 174.990 -0.187 0.000 1.264 122 C CA -0.802 57.982 59.018 -0.390 0.000 2.342 122 C CB 0.074 27.336 27.740 -0.796 0.000 2.564 122 C HN 0.740 nan 8.230 nan 0.000 0.603 123 L N 4.780 126.003 121.223 -0.001 0.000 2.307 123 L HA 0.374 4.714 4.340 0.001 0.000 0.282 123 L C -1.738 175.331 176.870 0.332 0.000 1.051 123 L CA -1.398 53.529 54.840 0.146 0.000 0.804 123 L CB 1.286 43.413 42.059 0.112 0.000 1.197 123 L HN 0.481 nan 8.230 nan 0.000 0.431 124 P HA -0.032 nan 4.420 nan 0.000 0.266 124 P C -1.154 176.249 177.300 0.171 0.000 1.193 124 P CA 0.004 63.228 63.100 0.208 0.000 0.770 124 P CB 1.022 32.789 31.700 0.113 0.000 0.836 125 D N 1.012 121.359 120.400 -0.088 0.000 2.385 125 D HA 0.189 4.830 4.640 0.001 0.000 0.254 125 D C 1.080 177.202 176.300 -0.297 0.000 1.053 125 D CA -0.597 53.378 54.000 -0.043 0.000 0.992 125 D CB 1.062 41.819 40.800 -0.073 0.000 1.145 125 D HN -0.046 nan 8.370 nan 0.000 0.523 126 K N 0.225 120.584 120.400 -0.068 0.000 2.097 126 K HA -0.104 4.217 4.320 0.001 0.000 0.206 126 K C 1.638 178.099 176.600 -0.232 0.000 1.049 126 K CA 1.251 57.478 56.287 -0.099 0.000 0.933 126 K CB -0.080 32.496 32.500 0.127 0.000 0.717 126 K HN 0.243 nan 8.250 nan 0.000 0.442 127 Q N 0.094 119.785 119.800 -0.182 0.000 2.163 127 Q HA 0.071 4.411 4.340 0.001 0.000 0.198 127 Q C -0.090 175.754 176.000 -0.261 0.000 0.954 127 Q CA 0.898 56.594 55.803 -0.177 0.000 0.851 127 Q CB 0.109 28.775 28.738 -0.120 0.000 0.928 127 Q HN 0.111 nan 8.270 nan 0.000 0.459 128 T N 1.587 115.930 114.554 -0.352 0.000 2.765 128 T HA 0.151 4.502 4.350 0.001 0.000 0.284 128 T C 0.622 175.055 174.700 -0.445 0.000 0.946 128 T CA 0.676 62.493 62.100 -0.472 0.000 1.185 128 T CB -0.065 68.337 68.868 -0.777 0.000 0.887 128 T HN 0.391 nan 8.240 nan 0.000 0.532 129 L N 1.425 122.610 121.223 -0.064 0.000 2.208 129 L HA -0.150 4.191 4.340 0.001 0.000 0.478 129 L C 0.637 177.510 176.870 0.006 0.000 0.724 129 L CA 0.471 55.339 54.840 0.048 0.000 2.975 129 L CB -1.117 40.908 42.059 -0.057 0.000 0.837 129 L HN 0.504 nan 8.230 nan 0.000 0.703 130 L N 2.585 123.728 121.223 -0.132 0.000 2.376 130 L HA 0.183 4.523 4.340 0.001 0.000 0.250 130 L C 0.336 177.077 176.870 -0.215 0.000 1.335 130 L CA 0.427 55.139 54.840 -0.214 0.000 1.214 130 L CB -0.458 41.449 42.059 -0.253 0.000 1.395 130 L HN 0.183 nan 8.230 nan 0.000 0.424 131 H N 1.903 120.702 119.070 -0.452 0.000 2.689 131 H HA 0.376 4.933 4.556 0.001 0.000 0.346 131 H C -0.422 174.577 175.328 -0.549 0.000 1.037 131 H CA -0.858 54.820 56.048 -0.617 0.000 1.234 131 H CB 2.012 31.145 29.762 -1.048 0.000 1.572 131 H HN 0.422 nan 8.280 nan 0.000 0.524 132 A N 2.770 125.161 122.820 -0.714 0.000 2.550 132 A HA 0.310 4.630 4.320 0.001 0.000 0.263 132 A C 1.406 178.817 177.584 -0.287 0.000 1.065 132 A CA 1.379 53.148 52.037 -0.446 0.000 0.786 132 A CB -0.805 17.939 19.000 -0.428 0.000 0.985 132 A HN 1.150 nan 8.150 nan 0.000 0.518 133 G N 2.206 110.950 108.800 -0.093 0.000 2.612 133 G HA2 -0.137 3.824 3.960 0.001 0.000 0.200 133 G HA3 -0.137 3.824 3.960 0.001 0.000 0.200 133 G C 0.050 175.117 174.900 0.279 0.000 1.053 133 G CA -0.208 44.944 45.100 0.086 0.000 0.707 133 G HN 0.614 nan 8.290 nan 0.000 0.497 134 F N 3.060 123.011 119.950 0.001 0.000 2.518 134 F HA 0.511 5.039 4.527 0.001 0.000 0.359 134 F C 1.213 177.011 175.800 -0.004 0.000 1.118 134 F CA -0.438 57.560 58.000 -0.003 0.000 1.287 134 F CB 0.576 39.571 39.000 -0.009 0.000 1.132 134 F HN 0.067 nan 8.300 nan 0.000 0.587 135 K N 1.157 121.644 120.400 0.145 0.000 2.106 135 K HA 0.745 5.066 4.320 0.001 0.000 0.246 135 K C 0.315 176.926 176.600 0.018 0.000 0.987 135 K CA -0.760 55.578 56.287 0.084 0.000 0.904 135 K CB 1.640 34.166 32.500 0.043 0.000 1.071 135 K HN 0.789 nan 8.250 nan 0.000 0.453 136 G N 0.306 109.048 108.800 -0.097 0.000 2.733 136 G HA2 0.529 4.490 3.960 0.001 0.000 0.288 136 G HA3 0.529 4.490 3.960 0.001 0.000 0.288 136 G C -1.583 172.995 174.900 -0.536 0.000 1.373 136 G CA -0.663 44.080 45.100 -0.595 0.000 0.895 136 G HN 0.492 nan 8.290 nan 0.000 0.479 137 R N -0.495 119.676 120.500 -0.549 0.000 2.599 137 R HA 0.684 5.025 4.340 0.001 0.000 0.295 137 R C -1.575 174.591 176.300 -0.223 0.000 0.963 137 R CA -0.462 55.507 56.100 -0.218 0.000 0.883 137 R CB 2.171 32.479 30.300 0.013 0.000 1.171 137 R HN 0.344 nan 8.270 nan 0.000 0.450 138 V N 2.917 122.803 119.914 -0.046 0.000 2.604 138 V HA 0.520 4.641 4.120 0.001 0.000 0.305 138 V C -0.456 175.652 176.094 0.023 0.000 1.043 138 V CA -0.684 61.661 62.300 0.074 0.000 0.888 138 V CB 1.992 33.952 31.823 0.227 0.000 0.995 138 V HN 1.005 nan 8.190 nan 0.000 0.429 139 T N 0.515 115.066 114.554 -0.005 0.000 2.900 139 T HA 0.955 5.306 4.350 0.001 0.000 0.295 139 T C -0.173 174.411 174.700 -0.194 0.000 1.044 139 T CA -0.402 61.620 62.100 -0.130 0.000 0.995 139 T CB 2.114 70.866 68.868 -0.194 0.000 1.072 139 T HN 1.402 nan 8.240 nan 0.000 0.473 140 G N 0.066 108.661 108.800 -0.342 0.000 2.368 140 G HA2 0.431 4.391 3.960 0.001 0.000 0.293 140 G HA3 0.431 4.391 3.960 0.001 0.000 0.293 140 G C -1.321 173.360 174.900 -0.366 0.000 1.467 140 G CA -0.900 43.981 45.100 -0.366 0.000 0.804 140 G HN 0.679 nan 8.290 nan 0.000 0.535 141 W N 1.206 122.526 121.300 0.034 0.000 2.862 141 W HA 0.421 5.081 4.660 0.001 0.000 0.426 141 W C 0.880 177.418 176.519 0.032 0.000 0.950 141 W CA -0.286 57.069 57.345 0.017 0.000 2.150 141 W CB 0.938 30.405 29.460 0.013 0.000 1.161 141 W HN 0.784 nan 8.180 nan 0.000 0.696 142 G N 1.077 110.003 108.800 0.210 0.000 2.588 142 G HA2 0.136 4.096 3.960 0.001 0.000 0.281 142 G HA3 0.136 4.096 3.960 0.001 0.000 0.281 142 G C 0.021 175.000 174.900 0.132 0.000 1.236 142 G CA -0.758 44.441 45.100 0.166 0.000 0.969 142 G HN 0.081 nan 8.290 nan 0.000 0.504 143 N N -0.807 117.969 118.700 0.127 0.000 2.353 143 N HA 0.034 4.775 4.740 0.001 0.000 0.248 143 N C 1.027 176.606 175.510 0.115 0.000 1.240 143 N CA 0.075 53.200 53.050 0.125 0.000 0.862 143 N CB 0.968 39.557 38.487 0.170 0.000 1.086 143 N HN 0.424 nan 8.380 nan 0.000 0.453 144 R N 1.191 121.754 120.500 0.106 0.000 2.310 144 R HA 0.142 4.483 4.340 0.001 0.000 0.202 144 R C 0.415 176.776 176.300 0.101 0.000 0.933 144 R CA 0.330 56.485 56.100 0.091 0.000 1.054 144 R CB 0.183 30.528 30.300 0.076 0.000 0.985 144 R HN 0.505 nan 8.270 nan 0.000 0.489 145 R N -0.136 120.442 120.500 0.129 0.000 2.664 145 R HA 0.010 4.351 4.340 0.001 0.000 0.260 145 R C -0.187 176.207 176.300 0.157 0.000 1.062 145 R CA -0.434 55.742 56.100 0.126 0.000 0.902 145 R CB 1.110 31.484 30.300 0.124 0.000 1.258 145 R HN -0.044 nan 8.270 nan 0.000 0.465 146 E N 0.410 120.673 120.200 0.106 0.000 2.209 146 E HA -0.088 4.263 4.350 0.001 0.000 0.196 146 E C -0.219 176.401 176.600 0.033 0.000 0.993 146 E CA 1.801 58.249 56.400 0.080 0.000 0.819 146 E CB 0.290 30.009 29.700 0.031 0.000 0.745 146 E HN 0.642 nan 8.360 nan 0.000 0.477 147 T N -3.185 111.386 114.554 0.028 0.000 2.778 147 T HA 0.540 4.891 4.350 0.001 0.000 0.293 147 T C -0.901 173.873 174.700 0.122 0.000 1.144 147 T CA -0.761 61.237 62.100 -0.169 0.000 1.010 147 T CB 0.965 69.668 68.868 -0.275 0.000 1.325 147 T HN 0.351 nan 8.240 nan 0.000 0.515 148 W N -1.028 120.286 121.300 0.023 0.000 3.488 148 W HA 0.790 5.451 4.660 0.001 0.000 0.397 148 W C 0.169 176.698 176.519 0.017 0.000 1.072 148 W CA -0.609 56.748 57.345 0.021 0.000 1.145 148 W CB 0.220 29.693 29.460 0.022 0.000 1.518 148 W HN 0.816 nan 8.180 nan 0.000 0.620 149 E N -1.920 118.243 120.200 -0.061 0.000 4.374 149 E HA -0.271 4.080 4.350 0.001 0.000 0.251 149 E C 0.972 177.596 176.600 0.041 0.000 0.709 149 E CA 1.408 57.820 56.400 0.019 0.000 2.266 149 E CB -1.557 28.194 29.700 0.085 0.000 1.709 149 E HN 0.602 nan 8.360 nan 0.000 0.570 150 V N -1.074 118.860 119.914 0.033 0.000 3.650 150 V HA 0.187 4.308 4.120 0.001 0.000 0.271 150 V C 0.702 176.820 176.094 0.040 0.000 1.281 150 V CA 0.391 62.737 62.300 0.076 0.000 1.120 150 V CB 0.117 32.049 31.823 0.181 0.000 0.856 150 V HN 0.134 nan 8.190 nan 0.000 0.443 151 Q N 3.235 123.028 119.800 -0.011 0.000 2.288 151 Q HA 0.395 4.736 4.340 0.001 0.000 0.258 151 Q C -2.287 173.731 176.000 0.030 0.000 0.957 151 Q CA -1.703 54.103 55.803 0.005 0.000 0.919 151 Q CB 1.270 29.986 28.738 -0.036 0.000 1.185 151 Q HN 0.414 nan 8.270 nan 0.000 0.408 152 P HA 0.063 nan 4.420 nan 0.000 0.279 152 P C -0.205 177.137 177.300 0.070 0.000 1.276 152 P CA -0.327 62.812 63.100 0.065 0.000 0.801 152 P CB 1.252 33.001 31.700 0.081 0.000 1.127 153 S N -0.963 114.770 115.700 0.056 0.000 2.499 153 S HA 0.166 4.637 4.470 0.001 0.000 0.225 153 S C 1.073 175.708 174.600 0.057 0.000 1.050 153 S CA 0.294 58.521 58.200 0.044 0.000 0.928 153 S CB -0.726 62.489 63.200 0.026 0.000 0.803 153 S HN 0.485 nan 8.310 nan 0.000 0.506 154 V N -1.137 118.801 119.914 0.039 0.000 3.181 154 V HA 0.743 4.863 4.120 0.001 0.000 0.314 154 V C -0.285 175.789 176.094 -0.034 0.000 1.173 154 V CA -1.539 60.723 62.300 -0.064 0.000 1.052 154 V CB 1.013 32.660 31.823 -0.293 0.000 1.123 154 V HN 0.254 nan 8.190 nan 0.000 0.454 155 L N 2.405 123.475 121.223 -0.255 0.000 2.455 155 L HA 0.361 4.701 4.340 0.001 0.000 0.272 155 L C 0.195 176.874 176.870 -0.319 0.000 1.174 155 L CA 0.858 55.391 54.840 -0.511 0.000 0.869 155 L CB 0.133 41.863 42.059 -0.549 0.000 1.130 155 L HN 0.825 nan 8.230 nan 0.000 0.474 156 Q N 3.602 123.226 119.800 -0.292 0.000 2.215 156 Q HA 0.580 4.921 4.340 0.001 0.000 0.256 156 Q C -1.157 174.761 176.000 -0.136 0.000 0.972 156 Q CA -0.586 55.128 55.803 -0.147 0.000 0.889 156 Q CB 2.366 31.056 28.738 -0.080 0.000 1.281 156 Q HN 0.528 nan 8.270 nan 0.000 0.456 157 V N 1.155 121.029 119.914 -0.068 0.000 2.686 157 V HA 0.660 4.780 4.120 0.001 0.000 0.306 157 V C -1.496 174.602 176.094 0.007 0.000 1.065 157 V CA -0.641 61.632 62.300 -0.045 0.000 0.894 157 V CB 2.140 33.932 31.823 -0.052 0.000 1.004 157 V HN 0.525 nan 8.190 nan 0.000 0.424 158 V N 6.581 126.513 119.914 0.030 0.000 2.841 158 V HA 0.689 4.809 4.120 0.001 0.000 0.310 158 V C -1.157 174.982 176.094 0.074 0.000 1.090 158 V CA -0.645 61.699 62.300 0.074 0.000 0.930 158 V CB 2.674 34.559 31.823 0.104 0.000 1.014 158 V HN 0.960 nan 8.190 nan 0.000 0.425 159 N N 6.099 124.859 118.700 0.099 0.000 2.417 159 N HA 0.627 5.367 4.740 0.001 0.000 0.274 159 N C -1.165 174.407 175.510 0.102 0.000 0.987 159 N CA -0.180 52.915 53.050 0.075 0.000 0.912 159 N CB 1.868 40.407 38.487 0.087 0.000 1.177 159 N HN 0.559 nan 8.380 nan 0.000 0.490 160 L N 3.080 124.344 121.223 0.068 0.000 2.346 160 L HA 0.619 4.959 4.340 0.001 0.000 0.274 160 L C -2.218 174.664 176.870 0.020 0.000 1.007 160 L CA -1.909 52.940 54.840 0.014 0.000 0.818 160 L CB 2.709 44.849 42.059 0.135 0.000 1.284 160 L HN 0.238 nan 8.230 nan 0.000 0.424 161 P HA 0.257 nan 4.420 nan 0.000 0.284 161 P C -0.925 176.352 177.300 -0.038 0.000 1.258 161 P CA -0.535 62.528 63.100 -0.062 0.000 0.824 161 P CB 1.277 32.889 31.700 -0.146 0.000 1.038 162 L N 1.714 122.933 121.223 -0.006 0.000 2.416 162 L HA 0.255 4.595 4.340 0.001 0.000 0.272 162 L C 0.519 177.282 176.870 -0.177 0.000 1.161 162 L CA -0.431 54.344 54.840 -0.109 0.000 0.845 162 L CB 0.532 42.501 42.059 -0.149 0.000 1.119 162 L HN 0.127 nan 8.230 nan 0.000 0.464 163 V N 2.055 121.824 119.914 -0.241 0.000 2.769 163 V HA 0.250 4.371 4.120 0.001 0.000 0.312 163 V C -0.016 175.908 176.094 -0.284 0.000 1.058 163 V CA -0.998 61.118 62.300 -0.307 0.000 0.952 163 V CB 1.939 33.440 31.823 -0.537 0.000 1.019 163 V HN 0.741 nan 8.190 nan 0.000 0.445 164 E N 3.425 123.471 120.200 -0.256 0.000 2.392 164 E HA 0.085 4.436 4.350 0.001 0.000 0.264 164 E C 0.794 177.297 176.600 -0.162 0.000 1.024 164 E CA -0.397 55.880 56.400 -0.205 0.000 0.903 164 E CB 1.116 30.712 29.700 -0.173 0.000 0.963 164 E HN 0.585 nan 8.360 nan 0.000 0.432 165 R N 2.440 122.878 120.500 -0.104 0.000 2.119 165 R HA -0.147 4.194 4.340 0.001 0.000 0.246 165 R C -0.779 175.513 176.300 -0.014 0.000 1.146 165 R CA 1.862 57.942 56.100 -0.034 0.000 0.962 165 R CB -1.043 29.258 30.300 0.003 0.000 0.863 165 R HN 0.382 nan 8.270 nan 0.000 0.442 166 P HA -0.130 nan 4.420 nan 0.000 0.216 166 P C 1.217 178.517 177.300 -0.000 0.000 1.150 166 P CA 1.076 64.172 63.100 -0.006 0.000 0.837 166 P CB 0.091 31.780 31.700 -0.018 0.000 0.786 167 V N -0.790 119.096 119.914 -0.046 0.000 2.358 167 V HA -0.252 3.868 4.120 0.001 0.000 0.246 167 V C 2.466 178.552 176.094 -0.013 0.000 1.047 167 V CA 1.906 64.178 62.300 -0.047 0.000 1.035 167 V CB -1.420 30.310 31.823 -0.155 0.000 0.658 167 V HN 0.200 nan 8.190 nan 0.000 0.452 168 c N -0.331 118.223 118.600 -0.076 0.000 2.413 168 c HA -0.175 4.395 4.570 0.001 0.000 0.277 168 c C 2.742 177.006 174.090 0.289 0.000 1.265 168 c CA 1.085 57.471 56.329 0.096 0.000 1.752 168 c CB -0.979 41.566 42.510 0.059 0.000 1.998 168 c HN 0.520 nan 8.230 nan 0.000 0.489 169 K N 0.655 121.157 120.400 0.171 0.000 2.155 169 K HA 0.000 4.321 4.320 0.001 0.000 0.203 169 K C 2.011 178.685 176.600 0.124 0.000 1.052 169 K CA 1.250 57.624 56.287 0.144 0.000 0.948 169 K CB -0.178 32.377 32.500 0.092 0.000 0.728 169 K HN 0.459 nan 8.250 nan 0.000 0.448 170 A N 0.541 123.431 122.820 0.115 0.000 2.208 170 A HA -0.037 4.283 4.320 0.001 0.000 0.209 170 A C 1.761 179.428 177.584 0.138 0.000 1.161 170 A CA 1.076 53.175 52.037 0.104 0.000 0.782 170 A CB -0.172 18.876 19.000 0.081 0.000 0.816 170 A HN 0.324 nan 8.150 nan 0.000 0.477 171 S N -0.979 114.844 115.700 0.205 0.000 2.548 171 S HA 0.136 4.606 4.470 0.001 0.000 0.215 171 S C 0.643 175.357 174.600 0.189 0.000 0.976 171 S CA 0.607 58.948 58.200 0.235 0.000 0.908 171 S CB -0.297 63.147 63.200 0.406 0.000 0.781 171 S HN 0.435 nan 8.310 nan 0.000 0.519 172 T N 0.018 114.670 114.554 0.164 0.000 2.883 172 T HA 0.541 4.891 4.350 0.001 0.000 0.296 172 T C -0.119 174.623 174.700 0.071 0.000 1.117 172 T CA -1.031 61.143 62.100 0.124 0.000 1.006 172 T CB 1.841 70.794 68.868 0.141 0.000 1.191 172 T HN 0.008 nan 8.240 nan 0.000 0.508 173 R N -0.185 120.339 120.500 0.041 0.000 2.507 173 R HA 0.401 4.741 4.340 0.001 0.000 0.298 173 R C -0.170 176.115 176.300 -0.025 0.000 0.999 173 R CA -0.103 56.002 56.100 0.009 0.000 1.082 173 R CB 0.043 30.345 30.300 0.002 0.000 1.246 173 R HN 0.550 nan 8.270 nan 0.000 0.553 174 I N 1.212 121.763 120.570 -0.031 0.000 2.437 174 I HA 0.252 4.422 4.170 0.001 0.000 0.298 174 I C 0.265 176.331 176.117 -0.085 0.000 0.984 174 I CA -0.958 60.276 61.300 -0.110 0.000 1.214 174 I CB 1.513 39.386 38.000 -0.211 0.000 1.365 174 I HN -0.135 nan 8.210 nan 0.000 0.469 175 R N 5.053 125.484 120.500 -0.115 0.000 2.421 175 R HA 0.248 4.589 4.340 0.001 0.000 0.305 175 R C -0.711 175.561 176.300 -0.046 0.000 1.039 175 R CA -0.171 55.884 56.100 -0.074 0.000 1.003 175 R CB 0.113 30.357 30.300 -0.092 0.000 0.959 175 R HN 0.335 nan 8.270 nan 0.000 0.427 176 I N 2.742 123.321 120.570 0.015 0.000 2.385 176 I HA 0.189 4.359 4.170 0.001 0.000 0.294 176 I C 1.041 177.206 176.117 0.079 0.000 0.988 176 I CA -0.227 61.122 61.300 0.083 0.000 1.265 176 I CB 1.287 39.379 38.000 0.153 0.000 1.388 176 I HN 0.679 nan 8.210 nan 0.000 0.480 177 T N 0.346 114.962 114.554 0.104 0.000 2.926 177 T HA 0.383 4.734 4.350 0.001 0.000 0.289 177 T C 0.564 175.320 174.700 0.094 0.000 1.054 177 T CA -0.641 61.499 62.100 0.067 0.000 1.015 177 T CB 1.775 70.662 68.868 0.032 0.000 1.167 177 T HN 0.408 nan 8.240 nan 0.000 0.526 178 D N 0.585 121.013 120.400 0.045 0.000 2.309 178 D HA -0.043 4.597 4.640 0.001 0.000 0.212 178 D C 0.989 177.302 176.300 0.023 0.000 0.968 178 D CA 0.764 54.776 54.000 0.020 0.000 0.882 178 D CB -0.149 40.630 40.800 -0.035 0.000 0.918 178 D HN 0.479 nan 8.370 nan 0.000 0.503 179 N N 0.501 119.238 118.700 0.061 0.000 2.362 179 N HA 0.050 4.791 4.740 0.001 0.000 0.204 179 N C 0.385 176.032 175.510 0.229 0.000 1.166 179 N CA 0.170 53.282 53.050 0.103 0.000 0.831 179 N CB 0.078 38.581 38.487 0.027 0.000 1.008 179 N HN 0.427 nan 8.380 nan 0.000 0.472 180 M N -1.381 118.394 119.600 0.292 0.000 2.578 180 M HA 0.599 5.079 4.480 0.001 0.000 0.276 180 M C -1.680 174.861 176.300 0.403 0.000 1.245 180 M CA -1.124 54.366 55.300 0.316 0.000 0.871 180 M CB 2.334 35.134 32.600 0.333 0.000 1.722 180 M HN -0.135 nan 8.290 nan 0.000 0.473 181 F N 0.267 120.317 119.950 0.166 0.000 2.626 181 F HA 0.914 5.441 4.527 0.001 0.000 0.311 181 F C -1.095 174.530 175.800 -0.292 0.000 1.088 181 F CA -1.120 56.868 58.000 -0.020 0.000 0.949 181 F CB 0.981 39.938 39.000 -0.072 0.000 1.322 181 F HN 1.082 nan 8.300 nan 0.000 0.461 182 c N 1.814 120.216 118.600 -0.330 0.000 2.667 182 c HA 1.027 5.598 4.570 0.001 0.000 0.323 182 c C -0.506 173.385 174.090 -0.330 0.000 1.214 182 c CA -0.031 55.846 56.329 -0.755 0.000 1.721 182 c CB 0.705 42.285 42.510 -1.551 0.000 2.275 182 c HN 1.557 nan 8.230 nan 0.000 0.491 183 A N 1.615 124.307 122.820 -0.213 0.000 2.520 183 A HA 0.719 5.040 4.320 0.001 0.000 0.298 183 A C -1.582 176.051 177.584 0.081 0.000 1.051 183 A CA -0.440 51.533 52.037 -0.105 0.000 0.690 183 A CB 0.664 19.559 19.000 -0.175 0.000 1.281 183 A HN 0.898 nan 8.150 nan 0.000 0.402 184 Y N 1.549 121.964 120.300 0.191 0.000 2.359 184 Y HA 0.205 4.756 4.550 0.001 0.000 0.330 184 Y C 1.577 177.586 175.900 0.182 0.000 1.143 184 Y CA 0.325 58.521 58.100 0.160 0.000 1.318 184 Y CB 1.135 39.649 38.460 0.090 0.000 1.234 184 Y HN 0.753 nan 8.280 nan 0.000 0.522 185 K N 2.052 122.668 120.400 0.359 0.000 2.439 185 K HA -0.055 4.265 4.320 0.001 0.000 0.197 185 K C 0.281 176.987 176.600 0.176 0.000 1.041 185 K CA 0.356 56.813 56.287 0.284 0.000 0.970 185 K CB -0.047 32.589 32.500 0.227 0.000 0.773 185 K HN 0.664 nan 8.250 nan 0.000 0.479 186 K N 0.792 120.995 120.400 -0.328 0.000 2.300 186 K HA -0.272 4.048 4.320 0.001 0.000 0.503 186 K C -0.067 176.258 176.600 -0.459 0.000 1.696 186 K CA 1.412 57.362 56.287 -0.561 0.000 1.293 186 K CB -0.123 31.691 32.500 -1.144 0.000 1.621 186 K HN 0.391 nan 8.250 nan 0.000 0.827 187 R N -1.118 119.222 120.500 -0.266 0.000 2.733 187 R HA 0.766 5.107 4.340 0.001 0.000 0.272 187 R C -0.801 175.625 176.300 0.210 0.000 1.029 187 R CA -0.761 55.396 56.100 0.095 0.000 0.888 187 R CB 1.920 32.249 30.300 0.049 0.000 1.251 187 R HN 0.909 nan 8.270 nan 0.000 0.464 188 G N 0.493 109.439 108.800 0.243 0.000 2.368 188 G HA2 0.380 4.341 3.960 0.001 0.000 0.303 188 G HA3 0.380 4.341 3.960 0.001 0.000 0.303 188 G C -2.235 172.775 174.900 0.183 0.000 1.590 188 G CA -0.276 44.947 45.100 0.204 0.000 0.938 188 G HN 0.710 nan 8.290 nan 0.000 0.675 189 D N -0.909 119.581 120.400 0.150 0.000 2.710 189 D HA 0.723 5.364 4.640 0.001 0.000 0.276 189 D C 0.012 176.396 176.300 0.139 0.000 1.267 189 D CA 0.539 54.624 54.000 0.143 0.000 0.772 189 D CB 1.739 42.598 40.800 0.098 0.000 1.299 189 D HN 1.024 nan 8.370 nan 0.000 0.421 190 A N 0.030 122.934 122.820 0.140 0.000 2.264 190 A HA 0.764 5.085 4.320 0.001 0.000 0.304 190 A C -0.125 177.515 177.584 0.093 0.000 1.100 190 A CA -0.258 51.854 52.037 0.125 0.000 0.839 190 A CB 0.919 19.996 19.000 0.127 0.000 1.121 190 A HN 0.644 nan 8.150 nan 0.000 0.496 191 c N -0.749 117.913 118.600 0.103 0.000 3.311 191 c HA 0.620 5.191 4.570 0.001 0.000 0.366 191 c C -0.842 173.325 174.090 0.129 0.000 1.694 191 c CA -0.465 55.930 56.329 0.110 0.000 1.244 191 c CB 0.808 43.388 42.510 0.118 0.000 2.038 191 c HN 0.963 nan 8.230 nan 0.000 0.436 192 E N 0.562 120.849 120.200 0.145 0.000 2.498 192 E HA 0.417 4.768 4.350 0.001 0.000 0.252 192 E C 0.790 177.480 176.600 0.150 0.000 1.025 192 E CA 1.780 58.275 56.400 0.157 0.000 0.938 192 E CB -0.007 29.795 29.700 0.171 0.000 0.947 192 E HN 1.228 nan 8.360 nan 0.000 0.478 193 G N 3.388 112.279 108.800 0.152 0.000 2.192 193 G HA2 -0.189 3.772 3.960 0.001 0.000 0.193 193 G HA3 -0.189 3.772 3.960 0.001 0.000 0.193 193 G C 0.465 175.470 174.900 0.175 0.000 0.999 193 G CA 0.005 45.197 45.100 0.153 0.000 0.659 193 G HN 0.512 nan 8.290 nan 0.000 0.503 194 D N 0.372 120.866 120.400 0.158 0.000 2.407 194 D HA 0.238 4.879 4.640 0.001 0.000 0.208 194 D C 1.977 178.364 176.300 0.146 0.000 1.083 194 D CA 0.639 54.729 54.000 0.149 0.000 0.844 194 D CB 0.191 41.068 40.800 0.128 0.000 0.967 194 D HN 0.179 nan 8.370 nan 0.000 0.506 195 S N 0.044 115.830 115.700 0.143 0.000 2.535 195 S HA -0.118 4.352 4.470 0.001 0.000 0.259 195 S C 1.611 176.263 174.600 0.085 0.000 0.977 195 S CA 1.187 59.466 58.200 0.132 0.000 0.962 195 S CB -0.148 63.130 63.200 0.130 0.000 0.742 195 S HN 0.501 nan 8.310 nan 0.000 0.530 196 G N -0.689 108.178 108.800 0.112 0.000 2.989 196 G HA2 0.399 4.360 3.960 0.001 0.000 0.221 196 G HA3 0.399 4.360 3.960 0.001 0.000 0.221 196 G C 0.436 175.436 174.900 0.166 0.000 1.050 196 G CA 0.209 45.380 45.100 0.119 0.000 0.913 196 G HN 0.543 nan 8.290 nan 0.000 0.587 197 G N 1.457 110.362 108.800 0.174 0.000 2.559 197 G HA2 0.427 4.388 3.960 0.001 0.000 0.235 197 G HA3 0.427 4.388 3.960 0.001 0.000 0.235 197 G C -2.253 172.781 174.900 0.224 0.000 1.266 197 G CA -0.437 44.771 45.100 0.181 0.000 0.847 197 G HN 0.135 nan 8.290 nan 0.000 0.583 198 P HA 0.259 nan 4.420 nan 0.000 0.282 198 P C -1.239 176.217 177.300 0.259 0.000 1.249 198 P CA -0.508 62.732 63.100 0.233 0.000 0.806 198 P CB 1.343 33.144 31.700 0.169 0.000 0.984 199 F N 4.782 124.812 119.950 0.134 0.000 2.332 199 F HA 0.371 4.898 4.527 0.001 0.000 0.368 199 F C -0.426 175.433 175.800 0.098 0.000 1.110 199 F CA -0.587 57.447 58.000 0.057 0.000 1.087 199 F CB 0.652 39.577 39.000 -0.125 0.000 1.235 199 F HN 0.157 nan 8.300 nan 0.000 0.470 200 V N 4.023 123.841 119.914 -0.159 0.000 2.994 200 V HA 0.699 4.819 4.120 0.001 0.000 0.318 200 V C -0.591 175.489 176.094 -0.022 0.000 1.085 200 V CA -0.986 61.328 62.300 0.023 0.000 0.998 200 V CB 2.091 34.018 31.823 0.174 0.000 1.063 200 V HN 0.805 nan 8.190 nan 0.000 0.447 201 M N 2.178 121.837 119.600 0.097 0.000 2.386 201 M HA 0.489 4.969 4.480 0.001 0.000 0.293 201 M C -0.896 175.273 176.300 -0.219 0.000 1.120 201 M CA -0.478 54.791 55.300 -0.051 0.000 0.909 201 M CB 2.649 35.227 32.600 -0.037 0.000 1.661 201 M HN 0.815 nan 8.290 nan 0.000 0.452 202 K N 1.459 121.454 120.400 -0.675 0.000 2.248 202 K HA 0.366 4.687 4.320 0.001 0.000 0.281 202 K C 0.208 176.539 176.600 -0.449 0.000 1.054 202 K CA -0.081 55.620 56.287 -0.976 0.000 0.903 202 K CB 1.492 33.029 32.500 -1.604 0.000 1.077 202 K HN 0.752 nan 8.250 nan 0.000 0.474 203 S N 3.514 119.067 115.700 -0.244 0.000 2.163 203 S HA -0.128 4.342 4.470 0.001 0.000 0.151 203 S C 0.795 175.298 174.600 -0.162 0.000 1.382 203 S CA 1.152 59.265 58.200 -0.145 0.000 2.383 203 S CB -0.216 62.979 63.200 -0.008 0.000 0.325 203 S HN 1.020 nan 8.310 nan 0.000 0.349 204 N N 1.329 120.020 118.700 -0.014 0.000 2.178 204 N HA -0.324 4.416 4.740 0.001 0.000 0.229 204 N C 0.013 175.529 175.510 0.008 0.000 1.390 204 N CA 1.899 54.957 53.050 0.013 0.000 0.820 204 N CB -2.340 36.180 38.487 0.055 0.000 1.303 204 N HN 0.701 nan 8.380 nan 0.000 0.628 205 N N -2.308 116.373 118.700 -0.031 0.000 2.782 205 N HA -0.201 4.540 4.740 0.001 0.000 0.251 205 N C -1.028 174.448 175.510 -0.057 0.000 1.101 205 N CA 1.301 54.313 53.050 -0.063 0.000 0.764 205 N CB -0.718 37.756 38.487 -0.021 0.000 1.122 205 N HN 0.651 nan 8.380 nan 0.000 0.561 206 R N -0.800 119.680 120.500 -0.034 0.000 2.532 206 R HA 0.378 4.719 4.340 0.001 0.000 0.295 206 R C -0.619 175.585 176.300 -0.159 0.000 0.968 206 R CA -0.588 55.476 56.100 -0.061 0.000 0.916 206 R CB 0.756 30.977 30.300 -0.131 0.000 1.124 206 R HN 0.107 nan 8.270 nan 0.000 0.463 207 W N 2.319 123.509 121.300 -0.183 0.000 2.335 207 W HA 0.234 4.895 4.660 0.001 0.000 0.306 207 W C -0.443 175.771 176.519 -0.508 0.000 1.216 207 W CA 0.080 57.288 57.345 -0.228 0.000 1.237 207 W CB 0.423 29.754 29.460 -0.215 0.000 1.243 207 W HN 0.412 nan 8.180 nan 0.000 0.493 208 Y N 1.488 121.763 120.300 -0.042 0.000 2.409 208 Y HA 0.231 4.782 4.550 0.001 0.000 0.339 208 Y C 0.289 176.153 175.900 -0.060 0.000 1.033 208 Y CA -1.321 56.730 58.100 -0.081 0.000 1.094 208 Y CB 1.588 40.007 38.460 -0.067 0.000 1.210 208 Y HN 0.300 nan 8.280 nan 0.000 0.456 209 Q N 3.228 123.059 119.800 0.053 0.000 2.314 209 Q HA 0.216 4.557 4.340 0.001 0.000 0.257 209 Q C -0.034 176.086 176.000 0.199 0.000 0.975 209 Q CA -0.368 55.485 55.803 0.083 0.000 0.933 209 Q CB 0.653 29.409 28.738 0.030 0.000 1.195 209 Q HN 0.761 nan 8.270 nan 0.000 0.426 210 M N 2.021 121.785 119.600 0.274 0.000 2.516 210 M HA 0.304 4.785 4.480 0.001 0.000 0.259 210 M C 0.657 177.198 176.300 0.401 0.000 1.146 210 M CA 0.493 55.954 55.300 0.269 0.000 1.122 210 M CB 0.430 33.147 32.600 0.194 0.000 1.341 210 M HN 0.601 nan 8.290 nan 0.000 0.478 211 G N 0.230 109.324 108.800 0.489 0.000 2.727 211 G HA2 0.741 4.702 3.960 0.001 0.000 0.289 211 G HA3 0.741 4.702 3.960 0.001 0.000 0.289 211 G C -1.558 173.544 174.900 0.336 0.000 1.418 211 G CA -0.582 44.754 45.100 0.393 0.000 0.818 211 G HN 0.114 nan 8.290 nan 0.000 0.486 212 I N 0.532 121.267 120.570 0.275 0.000 2.499 212 I HA 0.256 4.426 4.170 0.001 0.000 0.288 212 I C -0.127 176.127 176.117 0.228 0.000 1.048 212 I CA -1.021 60.436 61.300 0.261 0.000 1.062 212 I CB 2.412 40.528 38.000 0.195 0.000 1.238 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 5.200 125.258 119.914 0.239 0.000 2.475 213 V HA -0.038 4.082 4.120 0.001 0.000 0.292 213 V C 0.859 176.954 176.094 0.001 0.000 1.003 213 V CA 0.771 63.067 62.300 -0.006 0.000 1.120 213 V CB 0.650 32.531 31.823 0.097 0.000 0.937 213 V HN 0.966 nan 8.190 nan 0.000 0.476 214 S N 5.245 120.867 115.700 -0.131 0.000 2.942 214 S HA 0.342 4.813 4.470 0.001 0.000 0.220 214 S C 0.118 174.850 174.600 0.220 0.000 0.945 214 S CA 0.031 58.315 58.200 0.140 0.000 0.851 214 S CB 0.471 63.782 63.200 0.185 0.000 0.820 214 S HN 0.883 nan 8.310 nan 0.000 0.624 215 W N -0.100 121.158 121.300 -0.071 0.000 2.940 215 W HA 0.645 5.306 4.660 0.001 0.000 0.394 215 W C -0.387 176.137 176.519 0.009 0.000 1.155 215 W CA -0.404 56.908 57.345 -0.054 0.000 1.165 215 W CB 0.332 29.736 29.460 -0.092 0.000 1.492 215 W HN 0.571 nan 8.180 nan 0.000 0.593 216 G N 0.241 109.261 108.800 0.367 0.000 2.342 216 G HA2 0.426 4.387 3.960 0.001 0.000 0.297 216 G HA3 0.426 4.387 3.960 0.001 0.000 0.297 216 G C -2.157 172.954 174.900 0.353 0.000 1.313 216 G CA -0.839 44.366 45.100 0.176 0.000 0.830 216 G HN 0.539 nan 8.290 nan 0.000 0.506 220 c N 0.589 119.217 118.600 0.048 0.000 3.181 220 c HA 0.777 5.348 4.570 0.001 0.000 0.216 220 c C 0.054 174.169 174.090 0.041 0.000 1.834 220 c CA -0.597 55.764 56.329 0.052 0.000 1.208 220 c CB -1.147 41.407 42.510 0.073 0.000 2.103 220 c HN 0.637 nan 8.230 nan 0.000 0.579 221 R N 0.075 120.565 120.500 -0.016 0.000 3.197 221 R HA 0.152 4.493 4.340 0.001 0.000 0.261 221 R C -2.099 174.163 176.300 -0.065 0.000 1.015 221 R CA -0.651 55.432 56.100 -0.027 0.000 0.949 221 R CB 0.973 31.262 30.300 -0.019 0.000 1.256 221 R HN 0.292 nan 8.270 nan 0.000 0.514 222 D N 0.420 120.790 120.400 -0.049 0.000 2.417 222 D HA 0.341 4.981 4.640 0.001 0.000 0.250 222 D C 1.205 177.448 176.300 -0.095 0.000 1.166 222 D CA 1.720 55.682 54.000 -0.064 0.000 0.881 222 D CB 0.835 41.619 40.800 -0.027 0.000 1.164 222 D HN 0.758 nan 8.370 nan 0.000 0.467 223 G N 1.436 110.134 108.800 -0.171 0.000 2.176 223 G HA2 -0.245 3.716 3.960 0.001 0.000 0.253 223 G HA3 -0.245 3.716 3.960 0.001 0.000 0.253 223 G C 0.176 174.892 174.900 -0.307 0.000 0.979 223 G CA -0.152 44.844 45.100 -0.173 0.000 0.641 223 G HN 0.374 nan 8.290 nan 0.000 0.530 224 K N -0.277 119.881 120.400 -0.404 0.000 2.203 224 K HA 0.761 5.082 4.320 0.001 0.000 0.251 224 K C -0.741 175.485 176.600 -0.625 0.000 0.944 224 K CA -0.592 55.498 56.287 -0.327 0.000 0.829 224 K CB 1.602 34.041 32.500 -0.102 0.000 1.125 224 K HN 0.228 nan 8.250 nan 0.000 0.430 225 Y N -1.398 118.915 120.300 0.021 0.000 2.633 225 Y HA 0.520 5.070 4.550 0.001 0.000 0.339 225 Y C 0.840 176.624 175.900 -0.194 0.000 1.045 225 Y CA -1.143 56.891 58.100 -0.109 0.000 1.098 225 Y CB 1.772 40.084 38.460 -0.247 0.000 1.296 225 Y HN 0.658 nan 8.280 nan 0.000 0.494 226 G N 0.572 109.308 108.800 -0.107 0.000 2.367 226 G HA2 0.540 4.501 3.960 0.001 0.000 0.314 226 G HA3 0.540 4.501 3.960 0.001 0.000 0.314 226 G C -1.723 172.768 174.900 -0.682 0.000 1.130 226 G CA -0.316 44.604 45.100 -0.300 0.000 0.864 226 G HN 0.300 nan 8.290 nan 0.000 0.486 227 F N 0.957 120.373 119.950 -0.891 0.000 2.427 227 F HA 0.490 5.017 4.527 0.001 0.000 0.346 227 F C -0.434 174.790 175.800 -0.959 0.000 1.120 227 F CA -0.522 56.938 58.000 -0.900 0.000 1.033 227 F CB 1.702 39.910 39.000 -1.320 0.000 1.126 227 F HN 0.312 nan 8.300 nan 0.000 0.462 228 Y N 0.355 120.262 120.300 -0.654 0.000 2.446 228 Y HA 0.432 4.982 4.550 0.001 0.000 0.338 228 Y C 0.449 176.057 175.900 -0.486 0.000 1.055 228 Y CA -1.417 56.299 58.100 -0.640 0.000 1.101 228 Y CB 1.349 39.139 38.460 -1.116 0.000 1.221 228 Y HN 0.399 nan 8.280 nan 0.000 0.460 229 T N 2.642 117.173 114.554 -0.038 0.000 2.870 229 T HA -0.033 4.318 4.350 0.001 0.000 0.300 229 T C -0.123 174.688 174.700 0.186 0.000 0.989 229 T CA -0.197 61.963 62.100 0.101 0.000 1.139 229 T CB -0.180 68.772 68.868 0.140 0.000 0.920 229 T HN 0.474 nan 8.240 nan 0.000 0.537 230 H N 4.428 123.629 119.070 0.219 0.000 3.232 230 H HA 0.109 4.665 4.556 0.001 0.000 0.254 230 H C 1.054 176.556 175.328 0.289 0.000 1.213 230 H CA -0.248 56.035 56.048 0.390 0.000 1.503 230 H CB 0.048 30.013 29.762 0.337 0.000 1.563 230 H HN 0.396 nan 8.280 nan 0.000 0.490 231 V N 5.980 126.125 119.914 0.386 0.000 2.295 231 V HA -0.290 3.831 4.120 0.001 0.000 0.246 231 V C 2.196 178.515 176.094 0.374 0.000 1.049 231 V CA 1.798 64.300 62.300 0.336 0.000 1.024 231 V CB -0.818 31.180 31.823 0.292 0.000 0.648 231 V HN 0.610 nan 8.190 nan 0.000 0.447 232 F N 1.290 121.424 119.950 0.307 0.000 2.202 232 F HA -0.202 4.326 4.527 0.001 0.000 0.301 232 F C 2.408 178.368 175.800 0.268 0.000 1.082 232 F CA 1.968 60.131 58.000 0.271 0.000 1.313 232 F CB -0.244 38.896 39.000 0.233 0.000 1.024 232 F HN 0.016 nan 8.300 nan 0.000 0.495 233 R N 0.054 120.693 120.500 0.231 0.000 2.148 233 R HA 0.002 4.342 4.340 0.001 0.000 0.223 233 R C 1.145 177.414 176.300 -0.051 0.000 1.088 233 R CA 1.145 57.200 56.100 -0.075 0.000 0.985 233 R CB -0.387 29.826 30.300 -0.144 0.000 0.880 233 R HN 0.242 nan 8.270 nan 0.000 0.451 234 L N 0.785 122.052 121.223 0.074 0.000 2.791 234 L HA 0.213 4.554 4.340 0.001 0.000 0.239 234 L C 1.241 178.246 176.870 0.225 0.000 1.203 234 L CA 0.315 55.253 54.840 0.162 0.000 1.002 234 L CB 0.033 42.200 42.059 0.180 0.000 1.295 234 L HN 0.105 nan 8.230 nan 0.000 0.504 235 K N 0.917 121.340 120.400 0.039 0.000 2.057 235 K HA -0.126 4.195 4.320 0.001 0.000 0.206 235 K C 1.952 178.557 176.600 0.007 0.000 1.050 235 K CA 1.375 57.669 56.287 0.012 0.000 0.935 235 K CB 0.291 32.707 32.500 -0.139 0.000 0.715 235 K HN -0.081 nan 8.250 nan 0.000 0.439 236 K N -0.312 120.081 120.400 -0.012 0.000 2.097 236 K HA -0.176 4.145 4.320 0.001 0.000 0.206 236 K C 1.977 178.597 176.600 0.032 0.000 1.049 236 K CA 1.507 57.791 56.287 -0.005 0.000 0.933 236 K CB -0.652 31.845 32.500 -0.005 0.000 0.717 236 K HN 0.434 nan 8.250 nan 0.000 0.442 237 W N 1.954 123.235 121.300 -0.031 0.000 2.379 237 W HA -0.102 4.559 4.660 0.001 0.000 0.307 237 W C 1.731 178.199 176.519 -0.084 0.000 1.200 237 W CA 1.092 58.419 57.345 -0.029 0.000 1.297 237 W CB -0.355 29.153 29.460 0.079 0.000 1.140 237 W HN -0.090 nan 8.180 nan 0.000 0.507 238 I N 0.990 121.389 120.570 -0.284 0.000 2.091 238 I HA -0.440 3.731 4.170 0.001 0.000 0.239 238 I C 2.662 178.401 176.117 -0.629 0.000 1.061 238 I CA 2.060 62.985 61.300 -0.625 0.000 1.317 238 I CB -1.019 36.883 38.000 -0.163 0.000 1.031 238 I HN 0.139 nan 8.210 nan 0.000 0.401 239 Q N 0.431 120.010 119.800 -0.368 0.000 2.135 239 Q HA -0.279 4.062 4.340 0.001 0.000 0.204 239 Q C 2.266 178.046 176.000 -0.367 0.000 0.981 239 Q CA 1.521 57.130 55.803 -0.324 0.000 0.856 239 Q CB -0.252 28.376 28.738 -0.184 0.000 0.902 239 Q HN 0.458 nan 8.270 nan 0.000 0.425 240 K N 0.735 120.904 120.400 -0.386 0.000 2.097 240 K HA -0.126 4.195 4.320 0.001 0.000 0.205 240 K C 2.037 178.365 176.600 -0.453 0.000 1.050 240 K CA 1.424 57.503 56.287 -0.346 0.000 0.938 240 K CB 0.043 32.383 32.500 -0.267 0.000 0.718 240 K HN 0.227 nan 8.250 nan 0.000 0.442 241 V N -0.990 118.485 119.914 -0.732 0.000 3.052 241 V HA -0.014 4.107 4.120 0.001 0.000 0.254 241 V C 1.817 177.438 176.094 -0.788 0.000 1.100 241 V CA 0.701 62.531 62.300 -0.784 0.000 1.112 241 V CB -0.188 30.996 31.823 -1.065 0.000 0.738 241 V HN 0.204 nan 8.190 nan 0.000 0.469 242 I N 0.490 120.557 120.570 -0.838 0.000 2.193 242 I HA -0.050 4.120 4.170 0.001 0.000 0.240 242 I C 0.895 176.777 176.117 -0.390 0.000 1.084 242 I CA 1.358 62.136 61.300 -0.870 0.000 1.365 242 I CB -0.290 37.139 38.000 -0.951 0.000 1.064 242 I HN 0.283 nan 8.210 nan 0.000 0.410 243 D N 3.294 123.506 120.400 -0.313 0.000 2.608 243 D HA 0.084 4.725 4.640 0.001 0.000 0.224 243 D C 0.082 176.309 176.300 -0.121 0.000 1.123 243 D CA 0.295 54.196 54.000 -0.166 0.000 1.030 243 D CB 0.230 40.942 40.800 -0.146 0.000 1.093 243 D HN 0.147 nan 8.370 nan 0.000 0.497 244 R N 1.719 122.175 120.500 -0.073 0.000 2.782 244 R HA 0.260 4.601 4.340 0.001 0.000 0.293 244 R C -0.804 175.511 176.300 0.025 0.000 1.333 244 R CA -0.687 55.396 56.100 -0.028 0.000 1.479 244 R CB 0.657 30.941 30.300 -0.027 0.000 1.306 244 R HN 0.174 nan 8.270 nan 0.000 0.654 245 L N -1.148 120.087 121.223 0.019 0.000 2.847 245 L HA 0.275 4.616 4.340 0.001 0.000 0.243 245 L C 0.597 177.481 176.870 0.023 0.000 0.978 245 L CA 0.779 55.639 54.840 0.034 0.000 1.030 245 L CB 1.125 43.218 42.059 0.058 0.000 1.351 245 L HN 0.498 nan 8.230 nan 0.000 0.512 246 G N 2.112 110.922 108.800 0.017 0.000 2.196 246 G HA2 -0.249 3.712 3.960 0.001 0.000 0.268 246 G HA3 -0.249 3.712 3.960 0.001 0.000 0.268 246 G C 0.378 175.281 174.900 0.006 0.000 0.975 246 G CA 0.968 46.075 45.100 0.012 0.000 0.648 246 G HN 1.220 nan 8.290 nan 0.000 0.538 247 S N 0.000 115.700 115.700 -0.000 0.000 2.498 247 S HA 0.000 4.471 4.470 0.001 0.000 0.327 247 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 247 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517