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 1iht_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.148 176.117 0.052 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.017 38.000 0.028 0.000 1.214 17 V N 5.698 125.648 119.914 0.060 0.000 2.435 17 V HA 0.483 4.604 4.120 0.003 0.000 0.290 17 V C 0.598 176.727 176.094 0.058 0.000 1.030 17 V CA -0.328 62.004 62.300 0.054 0.000 0.881 17 V CB 1.499 33.354 31.823 0.054 0.000 0.983 17 V HN 0.856 nan 8.190 nan 0.000 0.445 18 E N 1.683 121.910 120.200 0.045 0.000 2.637 18 E HA -0.174 4.177 4.350 0.003 0.000 0.265 18 E C 0.489 177.117 176.600 0.047 0.000 1.073 18 E CA 1.013 57.438 56.400 0.042 0.000 0.778 18 E CB -1.146 28.582 29.700 0.046 0.000 1.362 18 E HN 0.984 nan 8.360 nan 0.000 0.413 19 G N -0.272 108.552 108.800 0.040 0.000 2.671 19 G HA2 0.714 4.676 3.960 0.003 0.000 0.275 19 G HA3 0.714 4.676 3.960 0.003 0.000 0.275 19 G C -0.034 174.878 174.900 0.019 0.000 1.368 19 G CA 0.325 45.445 45.100 0.033 0.000 1.044 19 G HN 0.270 nan 8.290 nan 0.000 0.543 20 S N -1.231 114.475 115.700 0.009 0.000 2.697 20 S HA 0.527 4.999 4.470 0.003 0.000 0.289 20 S C -1.462 173.134 174.600 -0.006 0.000 1.149 20 S CA -0.893 57.310 58.200 0.006 0.000 0.850 20 S CB 1.857 65.063 63.200 0.011 0.000 1.151 20 S HN 0.383 nan 8.310 nan 0.000 0.491 21 D N 1.555 121.956 120.400 0.002 0.000 2.455 21 D HA 0.480 5.121 4.640 0.003 0.000 0.241 21 D C 0.458 176.769 176.300 0.018 0.000 1.138 21 D CA 0.408 54.411 54.000 0.004 0.000 0.877 21 D CB 0.636 41.456 40.800 0.035 0.000 1.187 21 D HN 0.835 nan 8.370 nan 0.000 0.451 22 A N 2.704 125.535 122.820 0.019 0.000 2.386 22 A HA 0.184 4.506 4.320 0.003 0.000 0.248 22 A C 0.506 178.154 177.584 0.107 0.000 1.082 22 A CA -0.383 51.671 52.037 0.028 0.000 0.789 22 A CB 0.279 19.269 19.000 -0.017 0.000 1.025 22 A HN 0.541 nan 8.150 nan 0.000 0.490 23 E N 0.640 120.844 120.200 0.006 0.000 2.374 23 E HA 0.207 4.559 4.350 0.003 0.000 0.260 23 E C -0.210 176.326 176.600 -0.107 0.000 1.101 23 E CA -0.572 55.806 56.400 -0.037 0.000 0.907 23 E CB 0.529 30.197 29.700 -0.054 0.000 1.014 23 E HN 0.455 nan 8.360 nan 0.000 0.427 24 I N 1.871 122.323 120.570 -0.197 0.000 2.683 24 I HA -0.051 4.121 4.170 0.003 0.000 0.286 24 I C 1.564 177.616 176.117 -0.108 0.000 1.175 24 I CA 1.088 62.247 61.300 -0.235 0.000 1.429 24 I CB -0.402 37.489 38.000 -0.181 0.000 1.371 24 I HN 0.937 nan 8.210 nan 0.000 0.569 25 G N 5.381 114.143 108.800 -0.063 0.000 2.168 25 G HA2 -0.361 3.601 3.960 0.003 0.000 0.263 25 G HA3 -0.361 3.601 3.960 0.003 0.000 0.263 25 G C 1.033 175.778 174.900 -0.259 0.000 0.977 25 G CA 0.685 45.709 45.100 -0.126 0.000 0.659 25 G HN 0.622 nan 8.290 nan 0.000 0.533 26 M N 0.196 119.641 119.600 -0.258 0.000 2.229 26 M HA 0.106 4.588 4.480 0.003 0.000 0.264 26 M C 0.664 176.603 176.300 -0.602 0.000 1.063 26 M CA 1.919 57.016 55.300 -0.338 0.000 1.114 26 M CB 0.166 32.629 32.600 -0.229 0.000 1.387 26 M HN 0.194 nan 8.290 nan 0.000 0.420 27 S N 1.055 116.354 115.700 -0.669 0.000 2.158 27 S HA 0.297 4.769 4.470 0.003 0.000 0.160 27 S C -2.000 171.956 174.600 -1.073 0.000 1.693 27 S CA -1.054 56.461 58.200 -1.141 0.000 1.251 27 S CB 0.961 63.747 63.200 -0.690 0.000 1.153 27 S HN 0.296 nan 8.310 nan 0.000 0.439 28 P HA -0.010 nan 4.420 nan 0.000 0.234 28 P C 0.557 177.696 177.300 -0.270 0.000 1.167 28 P CA 0.503 63.313 63.100 -0.482 0.000 0.763 28 P CB -0.215 31.290 31.700 -0.325 0.000 0.835 29 W N -0.716 120.568 121.300 -0.025 0.000 3.197 29 W HA 0.377 5.039 4.660 0.003 0.000 0.274 29 W C 0.660 177.199 176.519 0.033 0.000 1.297 29 W CA -0.570 56.771 57.345 -0.007 0.000 1.662 29 W CB -1.452 27.992 29.460 -0.027 0.000 1.106 29 W HN -0.157 nan 8.180 nan 0.000 0.663 30 Q N 2.250 122.061 119.800 0.019 0.000 2.311 30 Q HA 0.306 4.647 4.340 0.003 0.000 0.272 30 Q C -0.745 175.385 176.000 0.217 0.000 1.012 30 Q CA 0.235 56.102 55.803 0.107 0.000 0.891 30 Q CB 0.929 29.610 28.738 -0.095 0.000 1.201 30 Q HN 0.110 nan 8.270 nan 0.000 0.391 31 V N 5.477 125.560 119.914 0.281 0.000 2.769 31 V HA 0.457 4.579 4.120 0.003 0.000 0.312 31 V C -0.372 175.952 176.094 0.383 0.000 1.061 31 V CA -0.910 61.562 62.300 0.287 0.000 0.931 31 V CB 1.957 33.914 31.823 0.223 0.000 1.010 31 V HN 0.942 nan 8.190 nan 0.000 0.433 32 M N 4.493 124.258 119.600 0.274 0.000 2.149 32 M HA 0.538 5.020 4.480 0.003 0.000 0.342 32 M C -1.450 174.944 176.300 0.156 0.000 1.068 32 M CA -0.527 54.880 55.300 0.178 0.000 0.991 32 M CB 0.995 33.481 32.600 -0.189 0.000 1.596 32 M HN 0.546 nan 8.290 nan 0.000 0.439 33 L N 5.571 126.900 121.223 0.177 0.000 2.281 33 L HA 0.412 4.754 4.340 0.003 0.000 0.285 33 L C -1.257 175.726 176.870 0.188 0.000 1.074 33 L CA -0.187 54.746 54.840 0.154 0.000 0.817 33 L CB 0.766 42.893 42.059 0.113 0.000 1.168 33 L HN 0.653 nan 8.230 nan 0.000 0.434 34 F N 4.436 124.383 119.950 -0.004 0.000 2.518 34 F HA 0.473 5.001 4.527 0.002 0.000 0.323 34 F C 0.335 176.125 175.800 -0.017 0.000 1.129 34 F CA -0.656 57.330 58.000 -0.024 0.000 0.920 34 F CB 1.282 40.257 39.000 -0.043 0.000 1.160 34 F HN 0.397 nan 8.300 nan 0.000 0.440 35 R N 1.822 122.035 120.500 -0.478 0.000 2.811 35 R HA 0.319 4.661 4.340 0.003 0.000 0.237 35 R C -0.220 175.853 176.300 -0.378 0.000 1.231 35 R CA -0.368 55.527 56.100 -0.342 0.000 1.070 35 R CB 0.560 30.675 30.300 -0.308 0.000 1.126 35 R HN 0.635 nan 8.270 nan 0.000 0.540 36 S N 1.733 117.371 115.700 -0.102 0.000 2.509 36 S HA 0.128 4.599 4.470 0.003 0.000 0.287 36 S C -1.919 172.626 174.600 -0.092 0.000 1.248 36 S CA -1.420 56.730 58.200 -0.084 0.000 1.089 36 S CB 0.226 63.396 63.200 -0.051 0.000 0.900 36 S HN 0.330 nan 8.310 nan 0.000 0.496 37 P HA 0.067 nan 4.420 nan 0.000 0.269 37 P C -0.856 176.327 177.300 -0.196 0.000 1.215 37 P CA -0.300 62.735 63.100 -0.108 0.000 0.780 37 P CB 0.405 32.055 31.700 -0.084 0.000 0.898 38 Q N 1.709 121.400 119.800 -0.181 0.000 2.286 38 Q HA 0.131 4.473 4.340 0.003 0.000 0.265 38 Q C 0.366 176.098 176.000 -0.446 0.000 1.080 38 Q CA 0.470 56.066 55.803 -0.345 0.000 0.906 38 Q CB 0.285 29.058 28.738 0.059 0.000 1.227 38 Q HN 0.532 nan 8.270 nan 0.000 0.409 39 E N 1.428 121.114 120.200 -0.856 0.000 2.423 39 E HA 0.341 4.692 4.350 0.003 0.000 0.280 39 E C -1.427 174.884 176.600 -0.481 0.000 1.030 39 E CA -1.059 55.067 56.400 -0.456 0.000 0.812 39 E CB 0.756 30.321 29.700 -0.225 0.000 1.313 39 E HN 0.265 nan 8.360 nan 0.000 0.456 40 L N 1.850 123.014 121.223 -0.099 0.000 2.455 40 L HA 0.203 4.545 4.340 0.003 0.000 0.272 40 L C -0.184 176.675 176.870 -0.018 0.000 1.174 40 L CA 0.123 54.980 54.840 0.027 0.000 0.869 40 L CB 0.813 42.922 42.059 0.082 0.000 1.130 40 L HN 0.878 nan 8.230 nan 0.000 0.474 41 L N 3.896 125.126 121.223 0.012 0.000 2.265 41 L HA 0.334 4.676 4.340 0.003 0.000 0.195 41 L C 0.121 177.032 176.870 0.067 0.000 1.083 41 L CA 0.768 55.618 54.840 0.016 0.000 0.798 41 L CB 0.469 42.528 42.059 0.001 0.000 0.989 41 L HN 0.763 nan 8.230 nan 0.000 0.472 42 c N -2.332 116.330 118.600 0.104 0.000 3.295 42 c HA 0.635 5.207 4.570 0.003 0.000 0.341 42 c C 0.318 174.523 174.090 0.193 0.000 1.418 42 c CA -0.853 55.551 56.329 0.125 0.000 1.240 42 c CB 0.832 43.378 42.510 0.060 0.000 1.562 42 c HN 0.504 nan 8.230 nan 0.000 0.457 43 G N 0.127 109.054 108.800 0.211 0.000 2.557 43 G HA2 0.849 4.810 3.960 0.003 0.000 0.292 43 G HA3 0.849 4.810 3.960 0.003 0.000 0.292 43 G C -0.556 174.465 174.900 0.202 0.000 1.237 43 G CA 0.473 45.730 45.100 0.262 0.000 0.978 43 G HN 1.687 nan 8.290 nan 0.000 0.498 44 A N -1.188 121.763 122.820 0.219 0.000 2.483 44 A HA 0.819 5.141 4.320 0.003 0.000 0.294 44 A C -0.466 177.250 177.584 0.221 0.000 1.077 44 A CA 0.181 52.336 52.037 0.197 0.000 0.633 44 A CB 0.886 19.997 19.000 0.184 0.000 1.318 44 A HN 2.120 nan 8.150 nan 0.000 0.455 45 S N -0.728 115.103 115.700 0.218 0.000 2.546 45 S HA 0.683 5.155 4.470 0.003 0.000 0.274 45 S C -1.298 173.436 174.600 0.224 0.000 1.121 45 S CA -0.571 57.776 58.200 0.244 0.000 0.887 45 S CB 1.438 64.771 63.200 0.222 0.000 1.094 45 S HN 1.865 nan 8.310 nan 0.000 0.474 46 L N 3.058 124.426 121.223 0.242 0.000 2.265 46 L HA 0.568 4.909 4.340 0.003 0.000 0.288 46 L C 0.448 177.416 176.870 0.163 0.000 1.058 46 L CA -0.397 54.567 54.840 0.207 0.000 0.809 46 L CB 0.457 42.632 42.059 0.193 0.000 1.179 46 L HN 0.864 nan 8.230 nan 0.000 0.429 47 I N 1.146 121.816 120.570 0.167 0.000 4.139 47 I HA 0.406 4.578 4.170 0.003 0.000 0.335 47 I C 0.441 176.637 176.117 0.132 0.000 1.327 47 I CA 0.263 61.630 61.300 0.112 0.000 1.112 47 I CB 0.032 38.095 38.000 0.105 0.000 1.058 47 I HN 0.593 nan 8.210 nan 0.000 0.396 48 S N 0.474 116.306 115.700 0.221 0.000 2.724 48 S HA 0.204 4.676 4.470 0.003 0.000 0.278 48 S C -0.097 174.728 174.600 0.376 0.000 1.190 48 S CA 0.015 58.382 58.200 0.279 0.000 0.860 48 S CB 0.830 64.212 63.200 0.304 0.000 1.206 48 S HN 0.253 nan 8.310 nan 0.000 0.507 49 D N 0.039 120.678 120.400 0.398 0.000 2.371 49 D HA -0.035 4.606 4.640 0.003 0.000 0.221 49 D C 1.067 177.451 176.300 0.139 0.000 0.986 49 D CA 0.678 54.848 54.000 0.284 0.000 0.899 49 D CB -0.366 40.394 40.800 -0.067 0.000 0.902 49 D HN 0.754 nan 8.370 nan 0.000 0.530 50 R N -1.928 118.640 120.500 0.113 0.000 2.563 50 R HA 0.297 4.639 4.340 0.003 0.000 0.443 50 R C -1.207 174.948 176.300 -0.242 0.000 0.956 50 R CA -0.779 55.277 56.100 -0.073 0.000 1.141 50 R CB -0.723 29.468 30.300 -0.183 0.000 1.553 50 R HN -0.042 nan 8.270 nan 0.000 0.577 51 W N 1.123 122.482 121.300 0.098 0.000 2.683 51 W HA 0.545 5.207 4.660 0.003 0.000 0.329 51 W C -0.762 175.820 176.519 0.105 0.000 1.037 51 W CA -0.871 56.527 57.345 0.090 0.000 1.232 51 W CB 2.286 31.783 29.460 0.061 0.000 1.390 51 W HN -0.253 nan 8.180 nan 0.000 0.465 52 V N 4.920 125.049 119.914 0.359 0.000 2.513 52 V HA 0.464 4.586 4.120 0.003 0.000 0.299 52 V C -0.798 175.465 176.094 0.281 0.000 1.035 52 V CA -1.039 61.423 62.300 0.270 0.000 0.889 52 V CB 1.684 33.628 31.823 0.202 0.000 0.988 52 V HN 0.331 nan 8.190 nan 0.000 0.440 53 L N 4.240 125.604 121.223 0.235 0.000 2.317 53 L HA 0.862 5.204 4.340 0.003 0.000 0.281 53 L C -0.090 176.896 176.870 0.193 0.000 1.024 53 L CA 0.844 55.818 54.840 0.223 0.000 0.810 53 L CB 1.882 44.060 42.059 0.199 0.000 1.240 53 L HN 0.848 nan 8.230 nan 0.000 0.427 54 T N 2.847 117.505 114.554 0.173 0.000 2.681 54 T HA 0.818 5.169 4.350 0.003 0.000 0.296 54 T C -1.277 173.465 174.700 0.069 0.000 1.157 54 T CA -0.063 62.107 62.100 0.118 0.000 1.025 54 T CB 1.214 70.139 68.868 0.095 0.000 1.441 54 T HN 0.866 nan 8.240 nan 0.000 0.504 55 A N 0.692 123.502 122.820 -0.017 0.000 2.327 55 A HA 0.702 5.024 4.320 0.003 0.000 0.283 55 A C 1.512 178.971 177.584 -0.207 0.000 1.127 55 A CA 0.253 52.235 52.037 -0.093 0.000 0.810 55 A CB 0.192 19.090 19.000 -0.169 0.000 1.066 55 A HN 1.216 nan 8.150 nan 0.000 0.492 56 A N 1.247 123.899 122.820 -0.279 0.000 2.019 56 A HA -0.162 4.160 4.320 0.003 0.000 0.219 56 A C 1.760 179.110 177.584 -0.390 0.000 1.164 56 A CA 1.779 53.533 52.037 -0.472 0.000 0.644 56 A CB -0.972 17.378 19.000 -1.082 0.000 0.805 56 A HN 1.077 nan 8.150 nan 0.000 0.449 57 H N -2.055 116.886 119.070 -0.215 0.000 2.524 57 H HA -0.052 4.505 4.556 0.002 0.000 0.282 57 H C 1.821 177.167 175.328 0.030 0.000 1.016 57 H CA 1.246 57.318 56.048 0.039 0.000 1.270 57 H CB -0.790 29.071 29.762 0.165 0.000 1.394 57 H HN 0.417 nan 8.280 nan 0.000 0.568 58 c N 1.263 119.654 118.600 -0.349 0.000 2.432 58 c HA 0.112 4.684 4.570 0.003 0.000 0.280 58 c C 1.566 175.622 174.090 -0.056 0.000 1.353 58 c CA 0.067 56.291 56.329 -0.175 0.000 1.766 58 c CB -0.804 41.599 42.510 -0.178 0.000 1.924 58 c HN 0.345 nan 8.230 nan 0.000 0.509 59 L N 0.070 121.258 121.223 -0.058 0.000 2.365 59 L HA 0.452 4.794 4.340 0.003 0.000 0.267 59 L C 0.678 177.537 176.870 -0.019 0.000 1.033 59 L CA -0.205 54.616 54.840 -0.031 0.000 0.802 59 L CB 1.014 43.055 42.059 -0.029 0.000 1.267 59 L HN 0.116 nan 8.230 nan 0.000 0.457 60 T N -3.657 110.876 114.554 -0.035 0.000 2.922 60 T HA 0.283 4.634 4.350 0.003 0.000 0.281 60 T C 0.724 175.403 174.700 -0.035 0.000 1.005 60 T CA -0.687 61.389 62.100 -0.039 0.000 0.982 60 T CB 1.405 70.248 68.868 -0.040 0.000 1.158 60 T HN 0.511 nan 8.240 nan 0.000 0.566 61 E N 0.755 120.930 120.200 -0.042 0.000 2.114 61 E HA -0.172 4.179 4.350 0.003 0.000 0.199 61 E C 1.751 178.337 176.600 -0.023 0.000 1.008 61 E CA 1.975 58.354 56.400 -0.035 0.000 0.810 61 E CB -0.663 29.009 29.700 -0.048 0.000 0.739 61 E HN 0.752 nan 8.360 nan 0.000 0.456 62 N N 0.374 119.059 118.700 -0.025 0.000 2.515 62 N HA -0.057 4.685 4.740 0.003 0.000 0.185 62 N C 0.505 176.005 175.510 -0.017 0.000 1.109 62 N CA 0.616 53.654 53.050 -0.019 0.000 0.903 62 N CB 0.253 38.727 38.487 -0.021 0.000 0.969 62 N HN 0.100 nan 8.380 nan 0.000 0.450 63 D N 0.161 120.548 120.400 -0.021 0.000 2.347 63 D HA 0.096 4.738 4.640 0.003 0.000 0.213 63 D C 0.124 176.412 176.300 -0.021 0.000 0.985 63 D CA 0.650 54.635 54.000 -0.026 0.000 0.879 63 D CB 0.517 41.297 40.800 -0.033 0.000 0.919 63 D HN 0.243 nan 8.370 nan 0.000 0.526 64 L N -0.076 121.145 121.223 -0.002 0.000 2.376 64 L HA 0.509 4.851 4.340 0.003 0.000 0.258 64 L C -0.647 176.254 176.870 0.053 0.000 1.013 64 L CA -0.855 53.998 54.840 0.021 0.000 0.822 64 L CB 2.434 44.506 42.059 0.022 0.000 1.388 64 L HN -0.333 nan 8.230 nan 0.000 0.413 65 L N 1.592 122.877 121.223 0.104 0.000 2.354 65 L HA 0.760 5.102 4.340 0.003 0.000 0.264 65 L C -0.648 176.296 176.870 0.124 0.000 1.008 65 L CA -1.184 53.723 54.840 0.112 0.000 0.819 65 L CB 2.426 44.574 42.059 0.148 0.000 1.339 65 L HN 0.396 nan 8.230 nan 0.000 0.420 66 V N -0.336 119.632 119.914 0.090 0.000 2.483 66 V HA 0.634 4.756 4.120 0.003 0.000 0.295 66 V C -0.454 175.679 176.094 0.065 0.000 1.035 66 V CA -0.731 61.626 62.300 0.095 0.000 0.896 66 V CB 1.479 33.361 31.823 0.097 0.000 0.986 66 V HN 0.734 nan 8.190 nan 0.000 0.447 67 R N 4.876 125.402 120.500 0.043 0.000 2.343 67 R HA 0.748 5.090 4.340 0.003 0.000 0.320 67 R C -0.989 175.337 176.300 0.044 0.000 0.956 67 R CA -0.506 55.589 56.100 -0.009 0.000 0.836 67 R CB 1.942 32.159 30.300 -0.138 0.000 1.151 67 R HN 0.775 nan 8.270 nan 0.000 0.450 68 I N 0.737 121.345 120.570 0.063 0.000 2.530 68 I HA 0.435 4.606 4.170 0.003 0.000 0.297 68 I C 0.959 177.132 176.117 0.092 0.000 1.011 68 I CA -0.612 60.753 61.300 0.108 0.000 1.107 68 I CB 2.063 40.138 38.000 0.124 0.000 1.285 68 I HN 0.906 nan 8.210 nan 0.000 0.436 69 G N 3.573 112.444 108.800 0.119 0.000 2.131 69 G HA2 -0.204 3.758 3.960 0.003 0.000 0.223 69 G HA3 -0.204 3.758 3.960 0.003 0.000 0.223 69 G C 0.074 175.018 174.900 0.073 0.000 0.990 69 G CA -0.393 44.773 45.100 0.109 0.000 0.671 69 G HN 0.603 nan 8.290 nan 0.000 0.521 70 K N -1.303 119.179 120.400 0.137 0.000 2.090 70 K HA 0.626 4.948 4.320 0.003 0.000 0.250 70 K C 0.731 177.538 176.600 0.345 0.000 1.004 70 K CA -0.248 56.131 56.287 0.153 0.000 0.919 70 K CB 1.153 33.683 32.500 0.050 0.000 1.045 70 K HN 0.312 nan 8.250 nan 0.000 0.471 71 H N -0.697 118.480 119.070 0.179 0.000 1.855 71 H HA 0.090 4.648 4.556 0.004 0.000 0.178 71 H C 0.006 175.513 175.328 0.297 0.000 0.923 71 H CA 0.209 56.385 56.048 0.214 0.000 0.993 71 H CB 0.244 30.032 29.762 0.042 0.000 1.078 71 H HN 0.475 nan 8.280 nan 0.000 0.349 72 S N 0.988 116.741 115.700 0.088 0.000 2.549 72 S HA 0.064 4.536 4.470 0.003 0.000 0.283 72 S C 1.499 176.047 174.600 -0.087 0.000 1.320 72 S CA -0.073 58.126 58.200 -0.002 0.000 1.058 72 S CB 0.882 64.072 63.200 -0.016 0.000 0.882 72 S HN 0.547 nan 8.310 nan 0.000 0.498 73 R N 2.166 122.598 120.500 -0.113 0.000 2.062 73 R HA -0.085 4.257 4.340 0.003 0.000 0.231 73 R C 2.041 178.163 176.300 -0.296 0.000 1.136 73 R CA 2.234 58.102 56.100 -0.386 0.000 0.948 73 R CB -0.829 29.406 30.300 -0.107 0.000 0.845 73 R HN 0.870 nan 8.270 nan 0.000 0.430 74 T N -1.933 112.539 114.554 -0.136 0.000 3.037 74 T HA 0.110 4.462 4.350 0.003 0.000 0.252 74 T C 1.031 175.684 174.700 -0.078 0.000 1.073 74 T CA -0.351 61.697 62.100 -0.088 0.000 1.091 74 T CB -0.065 68.787 68.868 -0.028 0.000 0.935 74 T HN 0.113 nan 8.240 nan 0.000 0.488 75 R N 0.576 121.029 120.500 -0.078 0.000 2.491 75 R HA 0.192 4.534 4.340 0.003 0.000 0.283 75 R C 0.148 176.410 176.300 -0.064 0.000 1.072 75 R CA -0.490 55.578 56.100 -0.053 0.000 1.048 75 R CB 0.210 30.476 30.300 -0.057 0.000 0.983 75 R HN 0.388 nan 8.270 nan 0.000 0.450 76 Y N 3.956 124.182 120.300 -0.123 0.000 2.686 76 Y HA 0.281 4.832 4.550 0.002 0.000 0.460 76 Y C -0.357 175.477 175.900 -0.109 0.000 1.427 76 Y CA -0.224 57.792 58.100 -0.140 0.000 2.017 76 Y CB 0.521 38.909 38.460 -0.120 0.000 1.798 76 Y HN 0.662 nan 8.280 nan 0.000 0.652 77 R N 0.781 120.861 120.500 -0.701 0.000 2.633 77 R HA 0.193 4.535 4.340 0.003 0.000 0.256 77 R C -0.738 175.407 176.300 -0.257 0.000 1.131 77 R CA 0.228 56.039 56.100 -0.481 0.000 0.994 77 R CB 0.338 30.533 30.300 -0.175 0.000 1.261 77 R HN 0.982 nan 8.270 nan 0.000 0.446 78 N N 1.877 120.475 118.700 -0.170 0.000 2.900 78 N HA -0.270 4.472 4.740 0.003 0.000 0.240 78 N C 0.472 175.915 175.510 -0.113 0.000 0.953 78 N CA 1.499 54.492 53.050 -0.095 0.000 0.950 78 N CB -0.711 37.737 38.487 -0.064 0.000 1.102 78 N HN 0.498 nan 8.380 nan 0.000 0.593 79 I N 0.537 120.987 120.570 -0.199 0.000 3.345 79 I HA 0.009 4.180 4.170 0.003 0.000 0.258 79 I C 1.063 177.094 176.117 -0.143 0.000 1.134 79 I CA -0.028 61.133 61.300 -0.232 0.000 1.457 79 I CB 0.115 37.855 38.000 -0.435 0.000 1.425 79 I HN 0.153 nan 8.210 nan 0.000 0.461 80 E N 2.886 122.974 120.200 -0.186 0.000 2.373 80 E HA 0.321 4.673 4.350 0.003 0.000 0.263 80 E C -0.780 175.796 176.600 -0.040 0.000 1.073 80 E CA -0.478 55.859 56.400 -0.104 0.000 0.894 80 E CB 1.024 30.632 29.700 -0.152 0.000 1.008 80 E HN 0.092 nan 8.360 nan 0.000 0.420 81 K N 2.131 122.542 120.400 0.018 0.000 2.259 81 K HA 0.489 4.810 4.320 0.003 0.000 0.252 81 K C -0.814 175.813 176.600 0.046 0.000 0.936 81 K CA -0.607 55.707 56.287 0.045 0.000 0.810 81 K CB 1.741 34.279 32.500 0.064 0.000 1.143 81 K HN 0.469 nan 8.250 nan 0.000 0.427 82 I N 1.810 122.410 120.570 0.051 0.000 2.406 82 I HA 0.284 4.456 4.170 0.003 0.000 0.290 82 I C -0.646 175.492 176.117 0.036 0.000 0.999 82 I CA -0.398 60.924 61.300 0.037 0.000 1.124 82 I CB 1.984 40.005 38.000 0.034 0.000 1.289 82 I HN 0.534 nan 8.210 nan 0.000 0.441 83 S N 6.547 122.269 115.700 0.037 0.000 2.568 83 S HA 0.659 5.130 4.470 0.003 0.000 0.293 83 S C -0.460 174.155 174.600 0.026 0.000 1.089 83 S CA -0.899 57.317 58.200 0.028 0.000 0.945 83 S CB 2.237 65.454 63.200 0.028 0.000 1.077 83 S HN 0.441 nan 8.310 nan 0.000 0.485 84 M N 1.890 121.496 119.600 0.011 0.000 2.444 84 M HA 0.492 4.973 4.480 0.003 0.000 0.319 84 M C -1.021 175.274 176.300 -0.008 0.000 1.183 84 M CA -0.577 54.727 55.300 0.006 0.000 1.032 84 M CB 0.708 33.307 32.600 -0.002 0.000 1.569 84 M HN 0.413 nan 8.290 nan 0.000 0.468 85 L N 0.847 122.063 121.223 -0.011 0.000 2.325 85 L HA 0.297 4.639 4.340 0.003 0.000 0.279 85 L C 1.089 177.933 176.870 -0.045 0.000 1.054 85 L CA -0.165 54.658 54.840 -0.028 0.000 0.804 85 L CB 1.238 43.287 42.059 -0.016 0.000 1.200 85 L HN 0.827 nan 8.230 nan 0.000 0.436 86 E N 2.027 122.187 120.200 -0.067 0.000 2.099 86 E HA 0.073 4.425 4.350 0.003 0.000 0.191 86 E C 0.102 176.655 176.600 -0.079 0.000 0.962 86 E CA 0.599 56.958 56.400 -0.067 0.000 0.826 86 E CB 0.698 30.350 29.700 -0.080 0.000 0.788 86 E HN 0.491 nan 8.360 nan 0.000 0.461 87 K N 0.179 120.522 120.400 -0.094 0.000 2.557 87 K HA 0.378 4.700 4.320 0.003 0.000 0.261 87 K C -1.621 174.873 176.600 -0.177 0.000 0.932 87 K CA -0.500 55.681 56.287 -0.176 0.000 0.829 87 K CB 1.586 33.950 32.500 -0.227 0.000 1.358 87 K HN -0.036 nan 8.250 nan 0.000 0.430 88 I N 3.359 123.765 120.570 -0.274 0.000 2.437 88 I HA 0.371 4.543 4.170 0.003 0.000 0.298 88 I C -1.140 174.772 176.117 -0.343 0.000 0.984 88 I CA -0.823 60.395 61.300 -0.137 0.000 1.214 88 I CB 1.074 39.032 38.000 -0.070 0.000 1.365 88 I HN 0.530 nan 8.210 nan 0.000 0.469 89 Y N 5.760 126.150 120.300 0.149 0.000 2.346 89 Y HA 0.537 5.089 4.550 0.003 0.000 0.332 89 Y C -0.254 175.848 175.900 0.336 0.000 0.985 89 Y CA -0.528 57.693 58.100 0.202 0.000 1.112 89 Y CB 1.608 40.184 38.460 0.194 0.000 1.170 89 Y HN 0.291 nan 8.280 nan 0.000 0.447 90 I N 3.079 123.866 120.570 0.361 0.000 2.460 90 I HA 0.203 4.375 4.170 0.003 0.000 0.298 90 I C 0.131 176.325 176.117 0.128 0.000 0.989 90 I CA -1.031 60.393 61.300 0.207 0.000 1.173 90 I CB 1.189 39.261 38.000 0.120 0.000 1.338 90 I HN 0.628 nan 8.210 nan 0.000 0.456 91 H N 8.116 126.974 119.070 -0.354 0.000 3.070 91 H HA 0.030 4.587 4.556 0.003 0.000 0.313 91 H C -1.662 173.569 175.328 -0.161 0.000 0.997 91 H CA -0.871 54.751 56.048 -0.710 0.000 1.438 91 H CB 1.288 30.561 29.762 -0.815 0.000 1.455 91 H HN 0.350 nan 8.280 nan 0.000 0.575 92 P HA -0.112 nan 4.420 nan 0.000 0.221 92 P C 0.421 177.811 177.300 0.150 0.000 1.145 92 P CA 1.230 64.355 63.100 0.041 0.000 0.795 92 P CB 0.271 31.982 31.700 0.017 0.000 0.775 93 R N -1.369 119.326 120.500 0.324 0.000 2.609 93 R HA 0.130 4.472 4.340 0.003 0.000 0.326 93 R C 0.185 176.569 176.300 0.140 0.000 1.090 93 R CA -0.745 55.478 56.100 0.205 0.000 1.072 93 R CB -0.438 29.960 30.300 0.162 0.000 1.330 93 R HN 0.125 nan 8.270 nan 0.000 0.572 94 Y N 2.202 122.547 120.300 0.074 0.000 2.729 94 Y HA -0.055 4.497 4.550 0.003 0.000 0.331 94 Y C -0.040 175.867 175.900 0.012 0.000 1.208 94 Y CA -0.580 57.535 58.100 0.026 0.000 1.521 94 Y CB 0.103 38.628 38.460 0.108 0.000 1.233 94 Y HN -0.058 nan 8.280 nan 0.000 0.539 95 N N 8.662 127.205 118.700 -0.262 0.000 2.801 95 N HA 0.041 4.782 4.740 0.003 0.000 0.235 95 N C -0.374 174.785 175.510 -0.585 0.000 1.069 95 N CA -0.660 52.112 53.050 -0.464 0.000 0.946 95 N CB -0.203 38.113 38.487 -0.285 0.000 1.212 95 N HN 0.795 nan 8.380 nan 0.000 0.509 96 W N 3.603 124.412 121.300 -0.819 0.000 2.423 96 W HA 0.192 4.854 4.660 0.003 0.000 0.447 96 W C 0.852 177.184 176.519 -0.312 0.000 0.711 96 W CA -0.601 56.384 57.345 -0.601 0.000 2.283 96 W CB -0.782 28.328 29.460 -0.584 0.000 0.914 96 W HN 0.534 nan 8.180 nan 0.000 0.641 97 E N 3.035 123.045 120.200 -0.316 0.000 2.181 97 E HA -0.359 3.993 4.350 0.003 0.000 0.225 97 E C 1.113 177.543 176.600 -0.283 0.000 1.073 97 E CA 2.993 59.239 56.400 -0.257 0.000 0.916 97 E CB -0.112 29.447 29.700 -0.235 0.000 0.793 97 E HN 0.456 nan 8.360 nan 0.000 0.472 98 N N -1.201 117.323 118.700 -0.292 0.000 2.232 98 N HA 0.049 4.791 4.740 0.003 0.000 0.240 98 N C 0.002 175.306 175.510 -0.344 0.000 1.307 98 N CA 0.147 52.967 53.050 -0.383 0.000 0.859 98 N CB -0.105 38.205 38.487 -0.295 0.000 1.260 98 N HN 0.295 nan 8.380 nan 0.000 0.501 99 L N 0.232 121.336 121.223 -0.198 0.000 3.634 99 L HA -0.238 4.104 4.340 0.003 0.000 0.423 99 L C -0.619 176.323 176.870 0.121 0.000 1.253 99 L CA 0.667 55.524 54.840 0.028 0.000 0.885 99 L CB -1.619 40.466 42.059 0.042 0.000 1.789 99 L HN 0.270 nan 8.230 nan 0.000 0.904 100 D N 1.219 121.636 120.400 0.028 0.000 2.389 100 D HA 0.294 4.936 4.640 0.003 0.000 0.247 100 D C 0.848 177.182 176.300 0.056 0.000 1.128 100 D CA 0.195 54.215 54.000 0.034 0.000 0.884 100 D CB 0.494 41.270 40.800 -0.041 0.000 1.194 100 D HN 0.208 nan 8.370 nan 0.000 0.441 101 R N 1.776 122.278 120.500 0.004 0.000 3.261 101 R HA -0.203 4.139 4.340 0.003 0.000 0.257 101 R C -0.870 175.437 176.300 0.013 0.000 1.014 101 R CA 0.422 56.445 56.100 -0.128 0.000 0.681 101 R CB -1.634 28.400 30.300 -0.442 0.000 1.155 101 R HN 0.444 nan 8.270 nan 0.000 0.424 102 D N 1.438 121.902 120.400 0.107 0.000 2.508 102 D HA 0.372 5.014 4.640 0.003 0.000 0.224 102 D C -0.249 176.045 176.300 -0.011 0.000 1.171 102 D CA 0.076 54.128 54.000 0.086 0.000 1.006 102 D CB 0.207 41.155 40.800 0.248 0.000 1.073 102 D HN 0.389 nan 8.370 nan 0.000 0.513 103 I N 1.313 121.819 120.570 -0.108 0.000 2.775 103 I HA 0.650 4.822 4.170 0.003 0.000 0.295 103 I C -1.872 174.237 176.117 -0.013 0.000 1.287 103 I CA -0.537 60.759 61.300 -0.007 0.000 1.029 103 I CB 1.684 39.718 38.000 0.056 0.000 1.282 103 I HN 0.306 nan 8.210 nan 0.000 0.426 104 A N 7.141 130.054 122.820 0.156 0.000 2.572 104 A HA 0.849 5.171 4.320 0.003 0.000 0.295 104 A C -2.082 175.744 177.584 0.404 0.000 1.072 104 A CA -0.551 51.664 52.037 0.297 0.000 0.691 104 A CB 1.812 20.895 19.000 0.138 0.000 1.291 104 A HN 0.637 nan 8.150 nan 0.000 0.404 105 L N 1.149 122.678 121.223 0.509 0.000 2.346 105 L HA 0.700 5.042 4.340 0.003 0.000 0.274 105 L C -0.577 176.600 176.870 0.512 0.000 1.007 105 L CA -0.358 54.756 54.840 0.456 0.000 0.818 105 L CB 2.029 44.270 42.059 0.303 0.000 1.284 105 L HN 0.766 nan 8.230 nan 0.000 0.424 106 M N 3.342 123.221 119.600 0.465 0.000 2.259 106 M HA 0.408 4.889 4.480 0.003 0.000 0.304 106 M C -0.813 175.571 176.300 0.139 0.000 1.019 106 M CA -0.495 54.978 55.300 0.289 0.000 0.922 106 M CB 2.317 35.018 32.600 0.168 0.000 1.600 106 M HN 0.342 nan 8.290 nan 0.000 0.433 107 K N 3.933 124.257 120.400 -0.127 0.000 2.227 107 K HA 0.566 4.888 4.320 0.003 0.000 0.280 107 K C -1.104 175.318 176.600 -0.297 0.000 1.041 107 K CA -0.423 55.489 56.287 -0.625 0.000 0.905 107 K CB 0.928 32.993 32.500 -0.724 0.000 1.068 107 K HN 0.733 nan 8.250 nan 0.000 0.470 108 L N 4.538 125.592 121.223 -0.282 0.000 2.417 108 L HA 0.118 4.460 4.340 0.003 0.000 0.268 108 L C 1.695 178.484 176.870 -0.134 0.000 1.158 108 L CA -0.523 54.234 54.840 -0.139 0.000 0.819 108 L CB 0.729 42.737 42.059 -0.084 0.000 1.112 108 L HN 0.651 nan 8.230 nan 0.000 0.458 109 K N 1.409 121.762 120.400 -0.079 0.000 2.063 109 K HA -0.088 4.234 4.320 0.003 0.000 0.208 109 K C 0.176 176.740 176.600 -0.060 0.000 1.048 109 K CA 1.638 57.888 56.287 -0.062 0.000 0.928 109 K CB 0.020 32.498 32.500 -0.038 0.000 0.713 109 K HN 0.463 nan 8.250 nan 0.000 0.442 110 K N -0.490 119.879 120.400 -0.052 0.000 2.477 110 K HA 0.331 4.653 4.320 0.003 0.000 0.255 110 K C -2.729 173.842 176.600 -0.048 0.000 0.952 110 K CA -2.001 54.258 56.287 -0.046 0.000 0.826 110 K CB 1.857 34.339 32.500 -0.030 0.000 1.331 110 K HN -0.239 nan 8.250 nan 0.000 0.437 111 P HA -0.017 nan 4.420 nan 0.000 0.267 111 P C -0.949 176.324 177.300 -0.045 0.000 1.200 111 P CA -0.484 62.582 63.100 -0.056 0.000 0.772 111 P CB 0.606 32.258 31.700 -0.080 0.000 0.855 112 V N 2.350 122.251 119.914 -0.021 0.000 2.539 112 V HA 0.616 4.738 4.120 0.003 0.000 0.292 112 V C -0.151 175.896 176.094 -0.078 0.000 1.045 112 V CA -0.684 61.626 62.300 0.017 0.000 0.945 112 V CB 1.056 32.952 31.823 0.121 0.000 0.993 112 V HN 0.688 nan 8.190 nan 0.000 0.464 113 A N 6.102 128.897 122.820 -0.042 0.000 2.331 113 A HA 0.689 5.011 4.320 0.003 0.000 0.283 113 A C -0.455 177.185 177.584 0.093 0.000 1.142 113 A CA -0.359 51.618 52.037 -0.100 0.000 0.812 113 A CB 0.097 19.078 19.000 -0.032 0.000 1.074 113 A HN 0.667 nan 8.150 nan 0.000 0.497 114 F N 1.246 121.227 119.950 0.052 0.000 2.399 114 F HA 0.578 5.107 4.527 0.003 0.000 0.313 114 F C 1.315 177.160 175.800 0.075 0.000 1.202 114 F CA -0.109 57.935 58.000 0.074 0.000 1.192 114 F CB 0.943 39.995 39.000 0.086 0.000 1.256 114 F HN 0.800 nan 8.300 nan 0.000 0.558 115 S N -0.949 114.918 115.700 0.278 0.000 2.724 115 S HA 0.295 4.767 4.470 0.003 0.000 0.278 115 S C -0.025 174.570 174.600 -0.009 0.000 1.190 115 S CA -0.724 57.550 58.200 0.124 0.000 0.860 115 S CB 1.001 64.288 63.200 0.146 0.000 1.206 115 S HN 0.338 nan 8.310 nan 0.000 0.507 116 D N 0.071 120.335 120.400 -0.226 0.000 2.218 116 D HA 0.019 4.661 4.640 0.003 0.000 0.204 116 D C 0.800 176.757 176.300 -0.571 0.000 0.976 116 D CA 1.638 55.342 54.000 -0.494 0.000 0.853 116 D CB -0.298 40.011 40.800 -0.817 0.000 0.939 116 D HN 0.604 nan 8.370 nan 0.000 0.481 117 Y N -0.689 119.597 120.300 -0.025 0.000 2.444 117 Y HA 0.365 4.917 4.550 0.004 0.000 0.249 117 Y C 0.700 176.582 175.900 -0.030 0.000 1.134 117 Y CA -0.207 57.862 58.100 -0.052 0.000 1.261 117 Y CB 0.823 39.260 38.460 -0.039 0.000 1.143 117 Y HN -0.194 nan 8.280 nan 0.000 0.523 118 I N 0.496 121.140 120.570 0.124 0.000 2.468 118 I HA 0.337 4.509 4.170 0.003 0.000 0.284 118 I C -1.279 174.888 176.117 0.084 0.000 1.038 118 I CA -0.503 60.876 61.300 0.131 0.000 1.083 118 I CB 1.506 39.632 38.000 0.209 0.000 1.223 118 I HN 0.045 nan 8.210 nan 0.000 0.443 119 H N 7.255 126.236 119.070 -0.148 0.000 3.085 119 H HA 0.428 4.986 4.556 0.003 0.000 0.356 119 H C -2.943 172.285 175.328 -0.166 0.000 1.178 119 H CA -1.006 54.838 56.048 -0.339 0.000 1.214 119 H CB 3.140 32.794 29.762 -0.181 0.000 1.881 119 H HN 0.209 nan 8.280 nan 0.000 0.538 120 P HA 0.130 nan 4.420 nan 0.000 0.277 120 P C -0.595 176.717 177.300 0.019 0.000 1.240 120 P CA -0.359 62.637 63.100 -0.173 0.000 0.798 120 P CB 1.958 33.488 31.700 -0.283 0.000 0.979 121 V N 2.643 122.523 119.914 -0.057 0.000 2.863 121 V HA 0.228 4.350 4.120 0.003 0.000 0.307 121 V C -0.049 175.869 176.094 -0.294 0.000 1.061 121 V CA -0.343 61.684 62.300 -0.455 0.000 1.024 121 V CB 1.069 32.325 31.823 -0.945 0.000 1.049 121 V HN 0.702 nan 8.190 nan 0.000 0.471 122 C N 5.297 124.369 119.300 -0.380 0.000 2.459 122 C HA 0.516 4.978 4.460 0.003 0.000 0.374 122 C C 0.166 175.103 174.990 -0.090 0.000 1.241 122 C CA -0.902 57.942 59.018 -0.290 0.000 2.352 122 C CB 0.128 27.486 27.740 -0.636 0.000 2.490 122 C HN 0.734 nan 8.230 nan 0.000 0.583 123 L N 4.594 125.856 121.223 0.065 0.000 2.312 123 L HA 0.394 4.736 4.340 0.003 0.000 0.281 123 L C -1.750 175.322 176.870 0.335 0.000 1.070 123 L CA -1.315 53.634 54.840 0.181 0.000 0.805 123 L CB 0.964 43.106 42.059 0.138 0.000 1.174 123 L HN 0.486 nan 8.230 nan 0.000 0.434 124 P HA 0.048 nan 4.420 nan 0.000 0.271 124 P C -1.398 176.008 177.300 0.177 0.000 1.218 124 P CA -0.299 62.910 63.100 0.182 0.000 0.780 124 P CB 0.819 32.563 31.700 0.073 0.000 0.901 125 D N 1.715 122.084 120.400 -0.052 0.000 2.387 125 D HA 0.162 4.803 4.640 0.003 0.000 0.255 125 D C 1.068 177.064 176.300 -0.507 0.000 1.081 125 D CA -0.854 53.112 54.000 -0.057 0.000 0.994 125 D CB 1.605 42.381 40.800 -0.040 0.000 1.127 125 D HN 0.292 nan 8.370 nan 0.000 0.513 126 R N 0.005 120.226 120.500 -0.464 0.000 2.103 126 R HA -0.241 4.100 4.340 0.003 0.000 0.242 126 R C 2.336 178.329 176.300 -0.512 0.000 1.142 126 R CA 2.695 58.372 56.100 -0.705 0.000 0.960 126 R CB -0.503 29.716 30.300 -0.135 0.000 0.858 126 R HN 0.701 nan 8.270 nan 0.000 0.439 127 E N -0.127 119.884 120.200 -0.315 0.000 2.112 127 E HA -0.025 4.327 4.350 0.003 0.000 0.190 127 E C 0.780 177.208 176.600 -0.286 0.000 0.979 127 E CA 1.168 57.423 56.400 -0.241 0.000 0.814 127 E CB -0.625 28.981 29.700 -0.157 0.000 0.762 127 E HN 0.430 nan 8.360 nan 0.000 0.460 128 T N 0.952 115.287 114.554 -0.365 0.000 2.817 128 T HA 0.409 4.761 4.350 0.003 0.000 0.295 128 T C 0.987 175.454 174.700 -0.388 0.000 0.958 128 T CA 0.704 62.549 62.100 -0.425 0.000 1.157 128 T CB 0.361 68.796 68.868 -0.721 0.000 0.898 128 T HN 0.503 nan 8.240 nan 0.000 0.536 129 L N 1.193 122.348 121.223 -0.113 0.000 2.462 129 L HA -0.141 4.200 4.340 0.003 0.000 0.463 129 L C 0.553 177.333 176.870 -0.151 0.000 0.716 129 L CA 0.443 55.271 54.840 -0.019 0.000 2.997 129 L CB -0.908 41.121 42.059 -0.050 0.000 0.811 129 L HN 0.549 nan 8.230 nan 0.000 0.710 130 L N 2.684 123.751 121.223 -0.260 0.000 2.395 130 L HA 0.220 4.561 4.340 0.003 0.000 0.268 130 L C 0.153 176.791 176.870 -0.387 0.000 1.223 130 L CA 0.684 55.313 54.840 -0.352 0.000 1.093 130 L CB 0.296 42.121 42.059 -0.389 0.000 1.349 130 L HN 0.241 nan 8.230 nan 0.000 0.427 131 Q N 1.504 120.997 119.800 -0.511 0.000 2.372 131 Q HA 0.529 4.871 4.340 0.003 0.000 0.273 131 Q C -0.402 175.327 176.000 -0.451 0.000 1.078 131 Q CA -0.806 54.636 55.803 -0.600 0.000 0.806 131 Q CB 2.862 30.963 28.738 -1.063 0.000 1.332 131 Q HN 0.593 nan 8.270 nan 0.000 0.435 132 A N 0.715 123.364 122.820 -0.285 0.000 2.520 132 A HA 0.457 4.778 4.320 0.003 0.000 0.245 132 A C 1.161 178.696 177.584 -0.082 0.000 1.072 132 A CA 1.249 53.190 52.037 -0.160 0.000 0.761 132 A CB -0.564 18.362 19.000 -0.124 0.000 1.004 132 A HN 1.050 nan 8.150 nan 0.000 0.499 133 G N 0.835 109.636 108.800 0.001 0.000 2.308 133 G HA2 -0.215 3.746 3.960 0.003 0.000 0.221 133 G HA3 -0.215 3.746 3.960 0.003 0.000 0.221 133 G C 0.089 175.130 174.900 0.235 0.000 1.032 133 G CA 0.236 45.400 45.100 0.106 0.000 0.623 133 G HN 0.757 nan 8.290 nan 0.000 0.506 134 Y N 2.245 122.511 120.300 -0.057 0.000 2.359 134 Y HA 0.568 5.120 4.550 0.003 0.000 0.330 134 Y C 1.155 177.035 175.900 -0.033 0.000 1.143 134 Y CA -0.738 57.331 58.100 -0.052 0.000 1.318 134 Y CB 0.629 39.046 38.460 -0.072 0.000 1.234 134 Y HN 0.157 nan 8.280 nan 0.000 0.522 135 K N 1.559 122.008 120.400 0.082 0.000 2.118 135 K HA 0.675 4.997 4.320 0.003 0.000 0.267 135 K C 0.344 176.935 176.600 -0.016 0.000 0.991 135 K CA -0.547 55.761 56.287 0.035 0.000 0.916 135 K CB 1.385 33.886 32.500 0.002 0.000 1.041 135 K HN 0.858 nan 8.250 nan 0.000 0.455 136 G N 0.815 109.531 108.800 -0.140 0.000 3.042 136 G HA2 0.570 4.532 3.960 0.003 0.000 0.278 136 G HA3 0.570 4.532 3.960 0.003 0.000 0.278 136 G C -1.450 173.101 174.900 -0.583 0.000 1.371 136 G CA -0.646 44.110 45.100 -0.573 0.000 1.009 136 G HN 0.521 nan 8.290 nan 0.000 0.523 137 R N -0.776 119.348 120.500 -0.626 0.000 2.628 137 R HA 0.642 4.984 4.340 0.003 0.000 0.288 137 R C -1.739 174.406 176.300 -0.258 0.000 0.980 137 R CA -0.445 55.494 56.100 -0.269 0.000 0.891 137 R CB 2.260 32.528 30.300 -0.055 0.000 1.188 137 R HN 0.366 nan 8.270 nan 0.000 0.450 138 V N 2.701 122.566 119.914 -0.082 0.000 2.628 138 V HA 0.581 4.703 4.120 0.003 0.000 0.306 138 V C -0.339 175.765 176.094 0.017 0.000 1.045 138 V CA -0.617 61.712 62.300 0.048 0.000 0.905 138 V CB 2.081 34.024 31.823 0.200 0.000 0.997 138 V HN 1.006 nan 8.190 nan 0.000 0.436 139 T N 0.172 114.729 114.554 0.006 0.000 2.906 139 T HA 0.953 5.305 4.350 0.003 0.000 0.295 139 T C -0.237 174.379 174.700 -0.141 0.000 1.061 139 T CA -0.359 61.680 62.100 -0.103 0.000 1.000 139 T CB 2.103 70.869 68.868 -0.170 0.000 1.103 139 T HN 1.453 nan 8.240 nan 0.000 0.486 140 G N -0.167 108.471 108.800 -0.271 0.000 2.338 140 G HA2 0.408 4.370 3.960 0.003 0.000 0.295 140 G HA3 0.408 4.370 3.960 0.003 0.000 0.295 140 G C -1.182 173.550 174.900 -0.280 0.000 1.461 140 G CA -0.874 44.063 45.100 -0.271 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.556 141 W N 1.146 122.469 121.300 0.038 0.000 3.223 141 W HA 0.374 5.035 4.660 0.002 0.000 0.389 141 W C 1.086 177.627 176.519 0.037 0.000 1.118 141 W CA -0.136 57.223 57.345 0.023 0.000 1.902 141 W CB 0.696 30.170 29.460 0.023 0.000 1.094 141 W HN 0.796 nan 8.180 nan 0.000 0.666 142 G N 1.269 110.192 108.800 0.205 0.000 2.611 142 G HA2 0.046 4.008 3.960 0.003 0.000 0.273 142 G HA3 0.046 4.008 3.960 0.003 0.000 0.273 142 G C 0.028 174.997 174.900 0.114 0.000 1.305 142 G CA -0.632 44.559 45.100 0.153 0.000 1.010 142 G HN 0.094 nan 8.290 nan 0.000 0.509 143 N N -0.966 117.791 118.700 0.094 0.000 2.479 143 N HA 0.089 4.831 4.740 0.003 0.000 0.257 143 N C 1.156 176.704 175.510 0.064 0.000 1.232 143 N CA -0.383 52.711 53.050 0.074 0.000 0.920 143 N CB 1.238 39.764 38.487 0.064 0.000 1.105 143 N HN 0.282 nan 8.380 nan 0.000 0.444 144 L N 0.766 122.022 121.223 0.055 0.000 2.509 144 L HA 0.093 4.435 4.340 0.003 0.000 0.222 144 L C 0.333 177.228 176.870 0.041 0.000 1.123 144 L CA 0.601 55.469 54.840 0.046 0.000 0.856 144 L CB -0.383 41.700 42.059 0.040 0.000 0.985 144 L HN 0.632 nan 8.230 nan 0.000 0.456 145 K N -1.859 118.566 120.400 0.041 0.000 2.597 145 K HA 0.180 4.501 4.320 0.003 0.000 0.282 145 K C 0.021 176.644 176.600 0.038 0.000 0.975 145 K CA -0.719 55.590 56.287 0.037 0.000 0.867 145 K CB 1.583 34.102 32.500 0.030 0.000 1.465 145 K HN -0.253 nan 8.250 nan 0.000 0.417 146 E N 0.767 120.988 120.200 0.035 0.000 2.058 146 E HA -0.186 4.166 4.350 0.003 0.000 0.194 146 E C 0.684 177.304 176.600 0.032 0.000 0.997 146 E CA 2.784 59.205 56.400 0.036 0.000 0.801 146 E CB 0.179 29.898 29.700 0.032 0.000 0.746 146 E HN 0.738 nan 8.360 nan 0.000 0.450 147 T N -3.894 110.677 114.554 0.028 0.000 2.813 147 T HA 0.351 4.703 4.350 0.003 0.000 0.188 147 T C 1.035 175.750 174.700 0.024 0.000 0.698 147 T CA 0.586 62.700 62.100 0.024 0.000 2.089 147 T CB -0.968 67.912 68.868 0.020 0.000 2.834 147 T HN 0.627 nan 8.240 nan 0.000 0.370 148 W N -0.631 120.682 121.300 0.021 0.000 3.478 148 W HA 0.167 4.829 4.660 0.003 0.000 0.320 148 W C 1.674 178.204 176.519 0.018 0.000 0.077 148 W CA 0.352 57.709 57.345 0.020 0.000 0.453 148 W CB -2.147 nan 29.460 nan 0.000 1.860 148 W HN 1.219 nan 8.180 nan 0.000 0.429 149 K N -0.695 119.717 120.400 0.020 0.000 2.006 149 K HA 0.383 4.704 4.320 0.003 0.000 0.231 149 K C 3.103 179.719 176.600 0.028 0.000 0.989 149 K CA 4.314 60.615 56.287 0.023 0.000 1.076 149 K CB -1.363 nan 32.500 nan 0.000 0.715 149 K HN 3.162 nan 8.250 nan 0.000 0.490 150 G N -3.087 105.732 108.800 0.031 0.000 2.176 150 G HA2 0.183 4.145 3.960 0.003 0.000 0.253 150 G HA3 0.183 4.145 3.960 0.003 0.000 0.253 150 G C 0.448 175.375 174.900 0.046 0.000 0.979 150 G CA 1.316 46.438 45.100 0.036 0.000 0.641 150 G HN 1.797 nan 8.290 nan 0.000 0.530 151 Q N 0.369 120.199 119.800 0.049 0.000 2.282 151 Q HA 0.811 5.152 4.340 0.003 0.000 0.260 151 Q C -2.319 173.721 176.000 0.067 0.000 0.964 151 Q CA -1.201 54.641 55.803 0.065 0.000 0.880 151 Q CB 1.341 30.116 28.738 0.061 0.000 1.286 151 Q HN 0.374 nan 8.270 nan 0.000 0.445 152 P HA 0.319 nan 4.420 nan 0.000 0.276 152 P C 0.545 177.893 177.300 0.080 0.000 1.252 152 P CA -0.256 62.889 63.100 0.076 0.000 0.802 152 P CB 1.515 33.262 31.700 0.078 0.000 1.035 153 S N 0.207 115.937 115.700 0.050 0.000 2.388 153 S HA 0.064 4.536 4.470 0.003 0.000 0.223 153 S C 0.773 175.393 174.600 0.033 0.000 1.034 153 S CA 0.848 59.069 58.200 0.036 0.000 0.963 153 S CB -0.420 62.791 63.200 0.020 0.000 0.827 153 S HN 0.395 nan 8.310 nan 0.000 0.481 154 V N -0.720 119.190 119.914 -0.006 0.000 3.155 154 V HA 0.675 4.797 4.120 0.003 0.000 0.313 154 V C -0.192 175.846 176.094 -0.094 0.000 1.162 154 V CA -1.479 60.745 62.300 -0.126 0.000 1.048 154 V CB 0.940 32.467 31.823 -0.494 0.000 1.092 154 V HN 0.253 nan 8.190 nan 0.000 0.447 155 L N 2.529 123.598 121.223 -0.256 0.000 2.615 155 L HA 0.206 4.548 4.340 0.003 0.000 0.284 155 L C 0.247 176.934 176.870 -0.305 0.000 1.237 155 L CA 1.246 55.769 54.840 -0.529 0.000 0.905 155 L CB -0.229 41.514 42.059 -0.525 0.000 1.149 155 L HN 0.829 nan 8.230 nan 0.000 0.499 156 Q N 3.794 123.427 119.800 -0.279 0.000 2.248 156 Q HA 0.655 4.996 4.340 0.003 0.000 0.263 156 Q C -1.053 174.865 176.000 -0.137 0.000 1.007 156 Q CA -0.591 55.128 55.803 -0.140 0.000 0.877 156 Q CB 2.352 31.045 28.738 -0.074 0.000 1.315 156 Q HN 0.558 nan 8.270 nan 0.000 0.454 157 V N 0.434 120.303 119.914 -0.074 0.000 2.971 157 V HA 0.781 4.903 4.120 0.003 0.000 0.309 157 V C -1.605 174.483 176.094 -0.009 0.000 1.130 157 V CA -0.655 61.610 62.300 -0.059 0.000 0.964 157 V CB 2.367 34.148 31.823 -0.071 0.000 1.029 157 V HN 0.536 nan 8.190 nan 0.000 0.427 158 V N 5.378 125.300 119.914 0.013 0.000 3.012 158 V HA 0.692 4.814 4.120 0.003 0.000 0.307 158 V C -1.376 174.746 176.094 0.047 0.000 1.166 158 V CA -0.664 61.667 62.300 0.052 0.000 0.974 158 V CB 2.717 34.591 31.823 0.085 0.000 1.040 158 V HN 1.007 nan 8.190 nan 0.000 0.428 159 N N 5.358 124.103 118.700 0.074 0.000 2.400 159 N HA 0.736 5.478 4.740 0.003 0.000 0.288 159 N C -1.275 174.278 175.510 0.072 0.000 1.024 159 N CA -0.196 52.881 53.050 0.046 0.000 0.894 159 N CB 1.934 40.462 38.487 0.068 0.000 1.173 159 N HN 0.593 nan 8.380 nan 0.000 0.487 160 L N 2.429 123.650 121.223 -0.004 0.000 2.422 160 L HA 0.550 4.892 4.340 0.003 0.000 0.264 160 L C -2.429 174.382 176.870 -0.097 0.000 0.984 160 L CA -1.887 52.895 54.840 -0.097 0.000 0.819 160 L CB 3.246 45.334 42.059 0.049 0.000 1.330 160 L HN 0.265 nan 8.230 nan 0.000 0.410 161 P HA 0.257 nan 4.420 nan 0.000 0.284 161 P C -0.481 176.797 177.300 -0.037 0.000 1.253 161 P CA -0.263 62.771 63.100 -0.110 0.000 0.800 161 P CB 1.149 32.745 31.700 -0.172 0.000 0.961 162 I N 2.096 122.672 120.570 0.011 0.000 2.648 162 I HA 0.057 4.229 4.170 0.003 0.000 0.284 162 I C 0.655 176.704 176.117 -0.113 0.000 1.153 162 I CA -0.066 61.198 61.300 -0.061 0.000 1.426 162 I CB 0.576 38.492 38.000 -0.139 0.000 1.381 162 I HN 0.057 nan 8.210 nan 0.000 0.571 163 V N 5.793 125.605 119.914 -0.171 0.000 2.630 163 V HA 0.195 4.317 4.120 0.003 0.000 0.305 163 V C 0.096 176.068 176.094 -0.204 0.000 1.046 163 V CA -0.895 61.259 62.300 -0.244 0.000 0.934 163 V CB 1.746 33.264 31.823 -0.509 0.000 1.003 163 V HN 0.695 nan 8.190 nan 0.000 0.451 164 E N 3.938 124.037 120.200 -0.168 0.000 2.392 164 E HA 0.046 4.398 4.350 0.003 0.000 0.264 164 E C 0.809 177.345 176.600 -0.106 0.000 1.024 164 E CA -0.360 55.970 56.400 -0.118 0.000 0.903 164 E CB 0.953 30.602 29.700 -0.085 0.000 0.963 164 E HN 0.574 nan 8.360 nan 0.000 0.432 165 R N 2.388 122.853 120.500 -0.058 0.000 2.117 165 R HA -0.124 4.218 4.340 0.003 0.000 0.243 165 R C -0.811 175.490 176.300 0.001 0.000 1.143 165 R CA 1.610 57.703 56.100 -0.013 0.000 0.968 165 R CB -1.077 29.234 30.300 0.019 0.000 0.863 165 R HN 0.382 nan 8.270 nan 0.000 0.444 166 P HA -0.182 nan 4.420 nan 0.000 0.215 166 P C 1.271 178.577 177.300 0.011 0.000 1.157 166 P CA 1.347 64.453 63.100 0.009 0.000 0.874 166 P CB 0.017 31.718 31.700 0.002 0.000 0.790 167 V N -0.822 119.072 119.914 -0.033 0.000 2.343 167 V HA -0.274 3.848 4.120 0.003 0.000 0.247 167 V C 2.560 178.621 176.094 -0.054 0.000 1.051 167 V CA 1.955 64.226 62.300 -0.050 0.000 1.036 167 V CB -1.534 30.205 31.823 -0.139 0.000 0.654 167 V HN 0.213 nan 8.190 nan 0.000 0.451 168 c N -0.321 118.215 118.600 -0.106 0.000 2.413 168 c HA -0.187 4.385 4.570 0.003 0.000 0.276 168 c C 2.782 177.026 174.090 0.257 0.000 1.236 168 c CA 1.386 57.722 56.329 0.011 0.000 1.735 168 c CB -0.915 41.585 42.510 -0.018 0.000 2.031 168 c HN 0.555 nan 8.230 nan 0.000 0.474 169 K N 0.544 121.050 120.400 0.176 0.000 2.057 169 K HA -0.141 4.181 4.320 0.003 0.000 0.206 169 K C 1.066 177.755 176.600 0.148 0.000 1.050 169 K CA 1.525 57.913 56.287 0.169 0.000 0.935 169 K CB -0.197 32.369 32.500 0.109 0.000 0.715 169 K HN 0.377 nan 8.250 nan 0.000 0.439 170 D N -0.248 120.227 120.400 0.125 0.000 2.363 170 D HA -0.050 4.592 4.640 0.003 0.000 0.226 170 D C 1.240 177.632 176.300 0.153 0.000 1.020 170 D CA 0.545 54.614 54.000 0.117 0.000 0.892 170 D CB 0.343 41.197 40.800 0.089 0.000 0.900 170 D HN 0.238 nan 8.370 nan 0.000 0.531 171 S N -1.962 113.872 115.700 0.223 0.000 2.524 171 S HA 0.111 4.583 4.470 0.003 0.000 0.215 171 S C 0.871 175.606 174.600 0.224 0.000 0.986 171 S CA -0.305 58.049 58.200 0.257 0.000 0.911 171 S CB 0.738 64.194 63.200 0.426 0.000 0.805 171 S HN 0.056 nan 8.310 nan 0.000 0.501 172 T N 0.225 114.900 114.554 0.201 0.000 2.864 172 T HA 0.511 4.863 4.350 0.003 0.000 0.299 172 T C -0.149 174.606 174.700 0.092 0.000 1.166 172 T CA -0.788 61.410 62.100 0.163 0.000 1.007 172 T CB 1.667 70.668 68.868 0.222 0.000 1.219 172 T HN 0.135 nan 8.240 nan 0.000 0.506 173 R N 1.011 121.538 120.500 0.046 0.000 2.290 173 R HA 0.320 4.662 4.340 0.003 0.000 0.197 173 R C 0.612 176.888 176.300 -0.039 0.000 0.913 173 R CA -0.168 55.935 56.100 0.005 0.000 1.040 173 R CB 0.173 30.466 30.300 -0.012 0.000 0.992 173 R HN 0.446 nan 8.270 nan 0.000 0.500 174 I N 2.208 122.733 120.570 -0.076 0.000 2.692 174 I HA -0.016 4.156 4.170 0.003 0.000 0.284 174 I C 0.827 176.880 176.117 -0.107 0.000 1.159 174 I CA 0.020 61.207 61.300 -0.189 0.000 1.423 174 I CB 0.334 38.049 38.000 -0.476 0.000 1.380 174 I HN 0.059 nan 8.210 nan 0.000 0.580 175 R N 7.015 127.444 120.500 -0.119 0.000 2.343 175 R HA 0.254 4.596 4.340 0.003 0.000 0.326 175 R C -0.204 176.077 176.300 -0.031 0.000 1.055 175 R CA -0.303 55.761 56.100 -0.061 0.000 0.961 175 R CB 0.010 30.265 30.300 -0.074 0.000 0.978 175 R HN 0.628 nan 8.270 nan 0.000 0.443 176 I N 1.546 122.141 120.570 0.043 0.000 2.499 176 I HA 0.449 4.621 4.170 0.003 0.000 0.296 176 I C 0.142 176.319 176.117 0.100 0.000 0.992 176 I CA -0.577 60.793 61.300 0.116 0.000 1.297 176 I CB 1.870 40.001 38.000 0.218 0.000 1.410 176 I HN 0.568 nan 8.210 nan 0.000 0.507 177 T N -0.040 114.583 114.554 0.114 0.000 2.841 177 T HA 0.363 4.715 4.350 0.003 0.000 0.276 177 T C 0.445 175.203 174.700 0.096 0.000 1.003 177 T CA -0.578 61.566 62.100 0.074 0.000 0.995 177 T CB 1.421 70.312 68.868 0.039 0.000 1.260 177 T HN 0.616 nan 8.240 nan 0.000 0.581 178 D N 0.378 120.808 120.400 0.050 0.000 2.347 178 D HA 0.012 4.654 4.640 0.003 0.000 0.215 178 D C 0.890 177.197 176.300 0.012 0.000 0.976 178 D CA 0.449 54.468 54.000 0.032 0.000 0.884 178 D CB -0.147 40.642 40.800 -0.019 0.000 0.915 178 D HN 0.427 nan 8.370 nan 0.000 0.526 179 N N 0.146 118.871 118.700 0.041 0.000 2.362 179 N HA 0.087 4.829 4.740 0.003 0.000 0.204 179 N C 0.095 175.732 175.510 0.212 0.000 1.166 179 N CA 0.258 53.350 53.050 0.071 0.000 0.831 179 N CB 0.433 38.934 38.487 0.023 0.000 1.008 179 N HN 0.284 nan 8.380 nan 0.000 0.472 180 M N -0.039 119.722 119.600 0.269 0.000 2.531 180 M HA 0.461 4.943 4.480 0.003 0.000 0.286 180 M C -1.212 175.291 176.300 0.337 0.000 1.232 180 M CA -1.028 54.437 55.300 0.275 0.000 0.877 180 M CB 2.547 35.341 32.600 0.323 0.000 1.726 180 M HN -0.055 nan 8.290 nan 0.000 0.463 181 F N -0.156 119.865 119.950 0.118 0.000 2.664 181 F HA 0.937 5.466 4.527 0.003 0.000 0.317 181 F C -0.929 174.732 175.800 -0.231 0.000 1.108 181 F CA -1.431 56.544 58.000 -0.041 0.000 0.957 181 F CB 0.890 39.805 39.000 -0.141 0.000 1.365 181 F HN 0.841 nan 8.300 nan 0.000 0.475 182 c N 1.348 119.782 118.600 -0.276 0.000 2.667 182 c HA 1.030 5.602 4.570 0.003 0.000 0.323 182 c C -0.567 173.374 174.090 -0.248 0.000 1.214 182 c CA -0.174 55.763 56.329 -0.653 0.000 1.721 182 c CB 0.804 42.546 42.510 -1.280 0.000 2.275 182 c HN 1.556 nan 8.230 nan 0.000 0.491 183 A N 1.169 123.915 122.820 -0.123 0.000 2.520 183 A HA 0.726 5.047 4.320 0.003 0.000 0.298 183 A C -1.516 176.147 177.584 0.132 0.000 1.051 183 A CA -0.448 51.588 52.037 -0.001 0.000 0.690 183 A CB 0.617 19.626 19.000 0.015 0.000 1.281 183 A HN 0.894 nan 8.150 nan 0.000 0.402 184 Y N 1.294 121.707 120.300 0.188 0.000 2.397 184 Y HA 0.209 4.761 4.550 0.003 0.000 0.335 184 Y C 1.555 177.574 175.900 0.198 0.000 1.213 184 Y CA 0.423 58.618 58.100 0.159 0.000 1.391 184 Y CB 0.999 39.514 38.460 0.091 0.000 1.293 184 Y HN 0.742 nan 8.280 nan 0.000 0.557 185 K N 1.627 122.243 120.400 0.359 0.000 2.418 185 K HA -0.000 4.321 4.320 0.003 0.000 0.195 185 K C 0.025 176.728 176.600 0.172 0.000 1.035 185 K CA 0.170 56.628 56.287 0.284 0.000 1.003 185 K CB -0.008 32.635 32.500 0.237 0.000 0.793 185 K HN 0.610 nan 8.250 nan 0.000 0.494 186 K N 1.136 121.338 120.400 -0.330 0.000 2.734 186 K HA -0.257 4.065 4.320 0.003 0.000 0.553 186 K C -0.211 176.131 176.600 -0.430 0.000 2.461 186 K CA 1.131 57.087 56.287 -0.552 0.000 1.892 186 K CB -0.125 31.679 32.500 -1.160 0.000 1.781 186 K HN 0.227 nan 8.250 nan 0.000 0.604 187 R N -0.458 119.921 120.500 -0.202 0.000 2.950 187 R HA 0.785 5.126 4.340 0.003 0.000 0.253 187 R C -0.205 176.205 176.300 0.182 0.000 1.168 187 R CA -0.641 55.488 56.100 0.047 0.000 1.014 187 R CB 2.233 32.545 30.300 0.021 0.000 1.228 187 R HN 0.860 nan 8.270 nan 0.000 0.487 188 G N 0.672 109.584 108.800 0.186 0.000 2.312 188 G HA2 0.284 4.245 3.960 0.003 0.000 0.347 188 G HA3 0.284 4.245 3.960 0.003 0.000 0.347 188 G C -2.114 172.882 174.900 0.159 0.000 1.564 188 G CA -0.634 44.570 45.100 0.172 0.000 0.981 188 G HN 0.551 nan 8.290 nan 0.000 0.678 189 D N -0.820 119.658 120.400 0.130 0.000 2.742 189 D HA 0.703 5.345 4.640 0.003 0.000 0.262 189 D C 0.348 176.719 176.300 0.119 0.000 1.240 189 D CA 0.628 54.704 54.000 0.127 0.000 0.752 189 D CB 1.563 42.415 40.800 0.087 0.000 1.290 189 D HN 1.167 nan 8.370 nan 0.000 0.420 190 A N 0.149 123.048 122.820 0.131 0.000 2.280 190 A HA 0.705 5.026 4.320 0.003 0.000 0.268 190 A C 0.248 177.878 177.584 0.076 0.000 1.111 190 A CA 0.040 52.143 52.037 0.109 0.000 0.814 190 A CB 0.530 19.597 19.000 0.112 0.000 1.093 190 A HN 0.725 nan 8.150 nan 0.000 0.498 191 c N -2.704 115.942 118.600 0.077 0.000 3.251 191 c HA 0.675 5.246 4.570 0.003 0.000 0.376 191 c C 0.404 174.545 174.090 0.085 0.000 1.791 191 c CA 0.380 56.753 56.329 0.072 0.000 1.163 191 c CB 0.391 42.941 42.510 0.067 0.000 2.128 191 c HN 1.405 nan 8.230 nan 0.000 0.429 192 E N -0.158 120.091 120.200 0.082 0.000 2.415 192 E HA 0.394 4.745 4.350 0.003 0.000 0.263 192 E C 1.256 177.919 176.600 0.105 0.000 0.995 192 E CA 0.811 57.266 56.400 0.092 0.000 0.915 192 E CB -0.446 29.299 29.700 0.075 0.000 0.951 192 E HN 2.562 nan 8.360 nan 0.000 0.449 193 G N 1.726 110.599 108.800 0.122 0.000 2.241 193 G HA2 -0.259 3.702 3.960 0.003 0.000 0.244 193 G HA3 -0.259 3.702 3.960 0.003 0.000 0.244 193 G C 0.910 175.908 174.900 0.164 0.000 0.998 193 G CA 0.599 45.783 45.100 0.139 0.000 0.621 193 G HN 0.618 nan 8.290 nan 0.000 0.519 194 D N 0.976 121.464 120.400 0.147 0.000 2.333 194 D HA 0.182 4.824 4.640 0.003 0.000 0.208 194 D C 1.453 177.844 176.300 0.151 0.000 0.984 194 D CA 0.736 54.823 54.000 0.145 0.000 0.873 194 D CB 0.040 40.911 40.800 0.119 0.000 0.935 194 D HN 0.362 nan 8.370 nan 0.000 0.521 195 S N -0.507 115.291 115.700 0.163 0.000 2.593 195 S HA 0.183 4.655 4.470 0.003 0.000 0.303 195 S C 1.599 176.264 174.600 0.109 0.000 1.267 195 S CA 1.068 59.373 58.200 0.175 0.000 1.047 195 S CB 0.633 63.982 63.200 0.250 0.000 0.777 195 S HN 0.517 nan 8.310 nan 0.000 0.498 196 G N 2.067 110.920 108.800 0.089 0.000 2.284 196 G HA2 -0.205 3.757 3.960 0.003 0.000 0.247 196 G HA3 -0.205 3.757 3.960 0.003 0.000 0.247 196 G C 0.447 175.434 174.900 0.145 0.000 1.012 196 G CA 0.127 45.273 45.100 0.076 0.000 0.618 196 G HN 1.180 nan 8.290 nan 0.000 0.521 197 G N 1.127 110.027 108.800 0.167 0.000 2.606 197 G HA2 0.560 4.521 3.960 0.003 0.000 0.252 197 G HA3 0.560 4.521 3.960 0.003 0.000 0.252 197 G C -1.967 173.069 174.900 0.225 0.000 1.206 197 G CA -0.153 45.058 45.100 0.185 0.000 0.861 197 G HN 0.381 nan 8.290 nan 0.000 0.561 198 P HA 0.252 nan 4.420 nan 0.000 0.290 198 P C -1.303 176.161 177.300 0.274 0.000 1.276 198 P CA -0.442 62.803 63.100 0.240 0.000 0.808 198 P CB 1.355 33.178 31.700 0.205 0.000 0.966 199 F N 5.510 125.544 119.950 0.141 0.000 2.385 199 F HA 0.405 4.933 4.527 0.002 0.000 0.360 199 F C -0.472 175.381 175.800 0.089 0.000 1.122 199 F CA -0.462 57.573 58.000 0.059 0.000 1.090 199 F CB 0.833 39.764 39.000 -0.116 0.000 1.150 199 F HN 0.193 nan 8.300 nan 0.000 0.472 200 V N 4.405 124.233 119.914 -0.144 0.000 2.960 200 V HA 0.717 4.839 4.120 0.003 0.000 0.315 200 V C -0.733 175.373 176.094 0.019 0.000 1.087 200 V CA -1.030 61.292 62.300 0.037 0.000 0.982 200 V CB 2.066 33.959 31.823 0.116 0.000 1.039 200 V HN 0.876 nan 8.190 nan 0.000 0.437 201 M N 2.141 121.838 119.600 0.161 0.000 2.572 201 M HA 0.549 5.031 4.480 0.003 0.000 0.299 201 M C -0.885 175.387 176.300 -0.047 0.000 1.205 201 M CA -0.573 54.764 55.300 0.063 0.000 0.876 201 M CB 2.802 35.413 32.600 0.017 0.000 1.728 201 M HN 0.796 nan 8.290 nan 0.000 0.458 202 K N 1.024 121.160 120.400 -0.439 0.000 2.240 202 K HA 0.378 4.699 4.320 0.003 0.000 0.271 202 K C 0.235 176.619 176.600 -0.359 0.000 1.018 202 K CA -0.189 55.617 56.287 -0.802 0.000 0.874 202 K CB 1.572 33.235 32.500 -1.394 0.000 1.098 202 K HN 0.742 nan 8.250 nan 0.000 0.458 203 S N 3.827 119.431 115.700 -0.161 0.000 2.159 203 S HA -0.183 4.289 4.470 0.003 0.000 0.163 203 S C 0.863 175.378 174.600 -0.143 0.000 1.394 203 S CA 1.383 59.523 58.200 -0.100 0.000 2.434 203 S CB -0.478 62.744 63.200 0.037 0.000 0.341 203 S HN 1.043 nan 8.310 nan 0.000 0.348 204 N N 0.542 119.234 118.700 -0.013 0.000 2.231 204 N HA -0.392 4.350 4.740 0.003 0.000 0.232 204 N C 0.064 175.567 175.510 -0.010 0.000 1.357 204 N CA 1.289 54.342 53.050 0.006 0.000 0.795 204 N CB -1.592 36.924 38.487 0.048 0.000 1.266 204 N HN 0.682 nan 8.380 nan 0.000 0.616 205 N N -1.338 117.331 118.700 -0.052 0.000 2.753 205 N HA -0.177 4.565 4.740 0.003 0.000 0.251 205 N C -0.812 174.619 175.510 -0.131 0.000 1.097 205 N CA 1.478 54.465 53.050 -0.105 0.000 0.786 205 N CB -0.586 37.862 38.487 -0.065 0.000 1.137 205 N HN 0.567 nan 8.380 nan 0.000 0.566 206 R N -0.980 119.466 120.500 -0.090 0.000 2.573 206 R HA 0.424 4.766 4.340 0.003 0.000 0.272 206 R C -0.479 175.681 176.300 -0.234 0.000 1.009 206 R CA -0.490 55.531 56.100 -0.132 0.000 1.059 206 R CB 0.651 30.822 30.300 -0.216 0.000 1.112 206 R HN 0.104 nan 8.270 nan 0.000 0.517 207 W N 1.264 122.434 121.300 -0.217 0.000 2.351 207 W HA 0.297 4.959 4.660 0.004 0.000 0.311 207 W C -0.554 175.663 176.519 -0.503 0.000 1.168 207 W CA -0.051 57.146 57.345 -0.246 0.000 1.200 207 W CB 0.610 29.911 29.460 -0.265 0.000 1.221 207 W HN 0.385 nan 8.180 nan 0.000 0.519 208 Y N 1.318 121.609 120.300 -0.014 0.000 2.429 208 Y HA 0.231 4.782 4.550 0.003 0.000 0.342 208 Y C 0.163 176.030 175.900 -0.054 0.000 1.004 208 Y CA -1.273 56.789 58.100 -0.063 0.000 1.075 208 Y CB 1.866 40.300 38.460 -0.044 0.000 1.214 208 Y HN 0.305 nan 8.280 nan 0.000 0.455 209 Q N 3.406 123.247 119.800 0.067 0.000 2.349 209 Q HA 0.219 4.560 4.340 0.003 0.000 0.254 209 Q C -0.086 176.035 176.000 0.202 0.000 0.980 209 Q CA -0.385 55.470 55.803 0.087 0.000 0.924 209 Q CB 0.648 29.399 28.738 0.023 0.000 1.209 209 Q HN 0.759 nan 8.270 nan 0.000 0.445 210 M N 2.045 121.808 119.600 0.272 0.000 2.534 210 M HA 0.297 4.779 4.480 0.003 0.000 0.263 210 M C 0.711 177.225 176.300 0.356 0.000 1.152 210 M CA 0.497 55.945 55.300 0.247 0.000 1.145 210 M CB 0.190 32.889 32.600 0.166 0.000 1.333 210 M HN 0.570 nan 8.290 nan 0.000 0.477 211 G N 0.426 109.506 108.800 0.467 0.000 2.680 211 G HA2 0.752 4.714 3.960 0.003 0.000 0.290 211 G HA3 0.752 4.714 3.960 0.003 0.000 0.290 211 G C -1.369 173.739 174.900 0.346 0.000 1.355 211 G CA -0.555 44.782 45.100 0.395 0.000 0.903 211 G HN 0.125 nan 8.290 nan 0.000 0.474 212 I N 0.728 121.473 120.570 0.292 0.000 2.436 212 I HA 0.234 4.406 4.170 0.003 0.000 0.289 212 I C 0.014 176.286 176.117 0.258 0.000 1.010 212 I CA -1.032 60.429 61.300 0.267 0.000 1.098 212 I CB 2.313 40.431 38.000 0.197 0.000 1.266 212 I HN 0.112 nan 8.210 nan 0.000 0.434 213 V N 5.151 125.219 119.914 0.257 0.000 2.539 213 V HA -0.064 4.058 4.120 0.003 0.000 0.300 213 V C 0.902 177.029 176.094 0.055 0.000 1.019 213 V CA 0.873 63.197 62.300 0.040 0.000 1.160 213 V CB 0.768 32.661 31.823 0.117 0.000 0.901 213 V HN 0.987 nan 8.190 nan 0.000 0.481 214 S N 5.083 120.739 115.700 -0.073 0.000 3.249 214 S HA 0.326 4.798 4.470 0.003 0.000 0.237 214 S C -0.082 174.648 174.600 0.216 0.000 1.007 214 S CA 0.004 58.316 58.200 0.188 0.000 0.811 214 S CB 0.564 63.872 63.200 0.181 0.000 0.832 214 S HN 0.885 nan 8.310 nan 0.000 0.573 215 W N -0.012 121.237 121.300 -0.084 0.000 3.005 215 W HA 0.635 5.296 4.660 0.002 0.000 0.343 215 W C -0.629 175.886 176.519 -0.007 0.000 1.243 215 W CA -0.596 56.700 57.345 -0.080 0.000 1.186 215 W CB 0.383 29.770 29.460 -0.121 0.000 1.453 215 W HN 0.507 nan 8.180 nan 0.000 0.575 216 G N 0.426 109.424 108.800 0.329 0.000 2.523 216 G HA2 0.496 4.458 3.960 0.003 0.000 0.291 216 G HA3 0.496 4.458 3.960 0.003 0.000 0.291 216 G C -2.029 173.037 174.900 0.276 0.000 1.450 216 G CA -0.842 44.387 45.100 0.216 0.000 0.790 216 G HN 0.516 nan 8.290 nan 0.000 0.496 220 c N 0.980 119.603 118.600 0.039 0.000 3.206 220 c HA 0.752 5.324 4.570 0.003 0.000 0.206 220 c C 0.068 174.176 174.090 0.030 0.000 1.836 220 c CA -0.652 55.701 56.329 0.040 0.000 1.382 220 c CB -1.425 41.112 42.510 0.046 0.000 2.405 220 c HN 0.572 nan 8.230 nan 0.000 0.516 221 R N 0.302 120.790 120.500 -0.022 0.000 2.907 221 R HA 0.119 4.461 4.340 0.003 0.000 0.246 221 R C -1.967 174.292 176.300 -0.069 0.000 1.082 221 R CA -0.515 55.568 56.100 -0.029 0.000 1.003 221 R CB 0.984 31.274 30.300 -0.016 0.000 1.261 221 R HN 0.328 nan 8.270 nan 0.000 0.474 222 D N 0.264 120.634 120.400 -0.051 0.000 2.488 222 D HA 0.273 4.915 4.640 0.003 0.000 0.238 222 D C 1.350 177.589 176.300 -0.101 0.000 1.138 222 D CA 2.113 56.073 54.000 -0.066 0.000 0.873 222 D CB 0.486 41.272 40.800 -0.023 0.000 1.183 222 D HN 0.755 nan 8.370 nan 0.000 0.458 223 G N 0.887 109.589 108.800 -0.163 0.000 2.184 223 G HA2 -0.277 3.685 3.960 0.003 0.000 0.264 223 G HA3 -0.277 3.685 3.960 0.003 0.000 0.264 223 G C 0.245 174.974 174.900 -0.285 0.000 0.975 223 G CA 0.236 45.246 45.100 -0.148 0.000 0.642 223 G HN 0.376 nan 8.290 nan 0.000 0.536 224 K N -0.614 119.540 120.400 -0.410 0.000 2.238 224 K HA 0.808 5.130 4.320 0.003 0.000 0.239 224 K C -0.730 175.479 176.600 -0.651 0.000 0.987 224 K CA -0.697 55.406 56.287 -0.308 0.000 0.857 224 K CB 1.457 33.907 32.500 -0.083 0.000 1.154 224 K HN 0.217 nan 8.250 nan 0.000 0.439 225 Y N -1.609 118.711 120.300 0.032 0.000 2.581 225 Y HA 0.445 4.997 4.550 0.004 0.000 0.345 225 Y C 0.702 176.490 175.900 -0.187 0.000 1.036 225 Y CA -1.127 56.913 58.100 -0.100 0.000 1.042 225 Y CB 1.965 40.281 38.460 -0.240 0.000 1.289 225 Y HN 0.683 nan 8.280 nan 0.000 0.471 226 G N 0.832 109.589 108.800 -0.072 0.000 2.444 226 G HA2 0.500 4.461 3.960 0.003 0.000 0.268 226 G HA3 0.500 4.461 3.960 0.003 0.000 0.268 226 G C -1.550 172.952 174.900 -0.663 0.000 1.203 226 G CA -0.148 44.797 45.100 -0.258 0.000 0.835 226 G HN 0.313 nan 8.290 nan 0.000 0.543 227 F N -0.024 119.370 119.950 -0.925 0.000 2.508 227 F HA 0.592 5.121 4.527 0.002 0.000 0.325 227 F C -0.542 174.582 175.800 -1.127 0.000 1.090 227 F CA -0.445 56.938 58.000 -1.028 0.000 0.945 227 F CB 2.292 40.286 39.000 -1.677 0.000 1.156 227 F HN 0.328 nan 8.300 nan 0.000 0.463 228 Y N -0.178 119.766 120.300 -0.594 0.000 2.477 228 Y HA 0.399 4.950 4.550 0.003 0.000 0.347 228 Y C 0.044 175.714 175.900 -0.383 0.000 0.981 228 Y CA -1.377 56.370 58.100 -0.588 0.000 1.033 228 Y CB 1.816 39.574 38.460 -1.169 0.000 1.245 228 Y HN 0.415 nan 8.280 nan 0.000 0.455 229 T N 2.595 117.163 114.554 0.023 0.000 2.888 229 T HA -0.041 4.311 4.350 0.003 0.000 0.301 229 T C -0.199 174.637 174.700 0.227 0.000 1.001 229 T CA -0.066 62.115 62.100 0.136 0.000 1.147 229 T CB -0.116 68.848 68.868 0.160 0.000 0.931 229 T HN 0.466 nan 8.240 nan 0.000 0.541 230 H N 4.205 123.401 119.070 0.210 0.000 3.157 230 H HA 0.167 4.725 4.556 0.003 0.000 0.260 230 H C 0.919 176.393 175.328 0.244 0.000 1.232 230 H CA -0.510 55.739 56.048 0.335 0.000 1.488 230 H CB 0.028 29.968 29.762 0.296 0.000 1.548 230 H HN 0.390 nan 8.280 nan 0.000 0.487 231 V N 6.031 126.181 119.914 0.393 0.000 2.343 231 V HA -0.264 3.858 4.120 0.003 0.000 0.247 231 V C 2.186 178.471 176.094 0.319 0.000 1.051 231 V CA 1.666 64.154 62.300 0.314 0.000 1.036 231 V CB -0.872 31.115 31.823 0.274 0.000 0.654 231 V HN 0.580 nan 8.190 nan 0.000 0.451 232 F N 1.297 121.432 119.950 0.309 0.000 2.171 232 F HA -0.128 4.400 4.527 0.003 0.000 0.300 232 F C 2.556 178.469 175.800 0.189 0.000 1.090 232 F CA 1.499 59.640 58.000 0.234 0.000 1.293 232 F CB -0.286 38.838 39.000 0.206 0.000 1.013 232 F HN -0.026 nan 8.300 nan 0.000 0.486 233 R N 0.252 120.727 120.500 -0.042 0.000 2.152 233 R HA -0.071 4.271 4.340 0.003 0.000 0.232 233 R C 1.694 177.905 176.300 -0.148 0.000 1.117 233 R CA 1.117 57.077 56.100 -0.233 0.000 0.981 233 R CB -0.732 29.415 30.300 -0.255 0.000 0.870 233 R HN 0.373 nan 8.270 nan 0.000 0.451 234 L N 0.156 121.368 121.223 -0.019 0.000 2.700 234 L HA 0.165 4.507 4.340 0.003 0.000 0.234 234 L C 2.047 179.001 176.870 0.140 0.000 1.156 234 L CA -0.050 54.841 54.840 0.085 0.000 0.946 234 L CB 0.111 42.248 42.059 0.129 0.000 1.216 234 L HN -0.030 nan 8.230 nan 0.000 0.493 235 K N 1.405 121.788 120.400 -0.030 0.000 2.148 235 K HA -0.188 4.134 4.320 0.003 0.000 0.204 235 K C 2.462 179.059 176.600 -0.004 0.000 1.050 235 K CA 1.553 57.830 56.287 -0.017 0.000 0.942 235 K CB 0.147 32.575 32.500 -0.121 0.000 0.724 235 K HN 0.299 nan 8.250 nan 0.000 0.446 236 K N 0.298 120.685 120.400 -0.021 0.000 2.097 236 K HA -0.197 4.124 4.320 0.003 0.000 0.206 236 K C 1.469 178.112 176.600 0.070 0.000 1.049 236 K CA 1.574 57.865 56.287 0.007 0.000 0.933 236 K CB -1.304 31.200 32.500 0.007 0.000 0.717 236 K HN 0.554 nan 8.250 nan 0.000 0.442 237 W N 0.661 121.954 121.300 -0.011 0.000 2.388 237 W HA -0.031 4.631 4.660 0.003 0.000 0.294 237 W C 1.650 178.141 176.519 -0.047 0.000 1.212 237 W CA 1.423 58.764 57.345 -0.007 0.000 1.271 237 W CB -0.013 29.492 29.460 0.074 0.000 1.126 237 W HN 0.228 nan 8.180 nan 0.000 0.535 238 I N 0.664 121.200 120.570 -0.055 0.000 2.142 238 I HA -0.393 3.778 4.170 0.003 0.000 0.240 238 I C 2.653 178.512 176.117 -0.431 0.000 1.078 238 I CA 1.869 62.964 61.300 -0.341 0.000 1.343 238 I CB -0.857 37.107 38.000 -0.060 0.000 1.046 238 I HN 0.079 nan 8.210 nan 0.000 0.405 239 Q N 0.527 120.178 119.800 -0.248 0.000 2.077 239 Q HA -0.307 4.034 4.340 0.003 0.000 0.206 239 Q C 2.243 178.077 176.000 -0.277 0.000 0.989 239 Q CA 1.959 57.625 55.803 -0.229 0.000 0.853 239 Q CB -0.237 28.427 28.738 -0.123 0.000 0.907 239 Q HN 0.404 nan 8.270 nan 0.000 0.418 240 K N 0.427 120.666 120.400 -0.269 0.000 2.009 240 K HA -0.179 4.142 4.320 0.003 0.000 0.210 240 K C 2.007 178.393 176.600 -0.355 0.000 1.049 240 K CA 1.566 57.696 56.287 -0.261 0.000 0.929 240 K CB -0.125 32.261 32.500 -0.191 0.000 0.714 240 K HN 0.010 nan 8.250 nan 0.000 0.440 241 V N 1.542 121.130 119.914 -0.542 0.000 2.287 241 V HA -0.275 3.846 4.120 0.003 0.000 0.248 241 V C 2.310 178.117 176.094 -0.478 0.000 1.053 241 V CA 1.987 63.973 62.300 -0.524 0.000 1.027 241 V CB -0.360 30.863 31.823 -1.000 0.000 0.646 241 V HN 0.359 nan 8.190 nan 0.000 0.447 242 I N -0.091 120.080 120.570 -0.665 0.000 2.315 242 I HA -0.180 3.991 4.170 0.003 0.000 0.248 242 I C 2.143 178.110 176.117 -0.251 0.000 1.117 242 I CA 1.346 62.266 61.300 -0.634 0.000 1.404 242 I CB -0.441 37.088 38.000 -0.785 0.000 1.071 242 I HN 0.320 nan 8.210 nan 0.000 0.419 243 D N 0.188 120.441 120.400 -0.245 0.000 2.219 243 D HA -0.205 4.436 4.640 0.003 0.000 0.205 243 D C 2.048 178.234 176.300 -0.190 0.000 0.970 243 D CA 1.031 54.930 54.000 -0.168 0.000 0.851 243 D CB -0.072 40.633 40.800 -0.158 0.000 0.943 243 D HN 0.427 nan 8.370 nan 0.000 0.488 244 Q N -1.153 118.459 119.800 -0.313 0.000 2.204 244 Q HA -0.005 4.337 4.340 0.003 0.000 0.198 244 Q C 0.814 176.475 176.000 -0.565 0.000 0.946 244 Q CA 0.707 56.189 55.803 -0.535 0.000 0.859 244 Q CB 0.237 28.478 28.738 -0.829 0.000 0.946 244 Q HN 0.170 nan 8.270 nan 0.000 0.474 245 F N -1.054 118.878 119.950 -0.030 0.000 2.706 245 F HA 0.385 4.914 4.527 0.003 0.000 0.313 245 F C 0.762 176.688 175.800 0.211 0.000 1.096 245 F CA -0.131 57.919 58.000 0.084 0.000 1.219 245 F CB 0.988 40.016 39.000 0.048 0.000 1.051 245 F HN -0.049 nan 8.300 nan 0.000 0.568 246 G N 0.869 109.894 108.800 0.374 0.000 2.319 246 G HA2 0.607 4.569 3.960 0.003 0.000 0.308 246 G HA3 0.607 4.569 3.960 0.003 0.000 0.308 246 G C -0.511 174.514 174.900 0.208 0.000 1.117 246 G CA 0.674 46.033 45.100 0.431 0.000 0.903 246 G HN 0.327 nan 8.290 nan 0.000 0.436 247 E N 0.000 120.291 120.200 0.152 0.000 2.725 247 E HA 0.000 4.352 4.350 0.003 0.000 0.291 247 E CA 0.000 nan 56.400 nan 0.000 0.976 247 E CB 0.000 nan 29.700 nan 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440