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 2pxs_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKHGLTKEMT MKYRMEGCVD GHKFVITGEG IGYPFKGKQA INLCVVEGGP DATA SEQUENCE LPFAEDILSA AFXXXNRVFT EYPQDIVDYF KNSCPAGYTW DRSFLFEDGA DATA SEQUENCE VCICNADITV SVEENCMYHE SKFYGVNFPA DGPVMKKMTD NWEPSCEKII DATA SEQUENCE PVPKQGILKG DVSMYLLLKD GGRLRCQFDT VYKAKSVPRK MPDWHFIQHK DATA SEQUENCE LTREDRSDAK NQKWHLTEHA IASGSALP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.612 174.600 0.021 0.000 1.055 4 S CA 0.000 58.229 58.200 0.048 0.000 1.107 4 S CB 0.000 63.221 63.200 0.036 0.000 0.593 5 K N 2.387 122.800 120.400 0.022 0.000 2.264 5 K HA -0.024 4.296 4.320 0.001 0.000 0.262 5 K C -0.117 176.545 176.600 0.104 0.000 1.247 5 K CA 0.330 56.616 56.287 -0.000 0.000 1.248 5 K CB -0.777 31.776 32.500 0.087 0.000 0.825 5 K HN 0.417 nan 8.250 nan 0.000 0.468 6 H N 0.997 120.102 119.070 0.059 0.000 2.958 6 H HA -0.177 4.379 4.556 0.000 0.000 0.274 6 H C 1.214 176.567 175.328 0.042 0.000 1.184 6 H CA 1.010 57.082 56.048 0.039 0.000 1.143 6 H CB -1.682 28.098 29.762 0.029 0.000 1.297 6 H HN 1.151 nan 8.280 nan 0.000 0.356 7 G N -0.337 108.531 108.800 0.114 0.000 2.148 7 G HA2 -0.315 3.645 3.960 0.001 0.000 0.254 7 G HA3 -0.315 3.645 3.960 0.001 0.000 0.254 7 G C 0.279 175.244 174.900 0.108 0.000 0.981 7 G CA 0.532 45.689 45.100 0.095 0.000 0.670 7 G HN 0.439 nan 8.290 nan 0.000 0.528 8 L N 0.927 122.240 121.223 0.149 0.000 2.334 8 L HA 0.772 5.113 4.340 0.001 0.000 0.275 8 L C 0.934 177.943 176.870 0.231 0.000 1.036 8 L CA -0.265 54.671 54.840 0.160 0.000 0.807 8 L CB 1.887 44.035 42.059 0.148 0.000 1.231 8 L HN 0.364 nan 8.230 nan 0.000 0.438 9 T N -2.381 112.303 114.554 0.216 0.000 2.888 9 T HA 0.311 4.661 4.350 0.001 0.000 0.288 9 T C 0.550 175.446 174.700 0.326 0.000 1.063 9 T CA -0.839 61.400 62.100 0.231 0.000 1.010 9 T CB 2.075 71.019 68.868 0.127 0.000 1.214 9 T HN 0.427 nan 8.240 nan 0.000 0.533 10 K N 0.282 120.854 120.400 0.287 0.000 2.209 10 K HA 0.010 4.330 4.320 0.001 0.000 0.204 10 K C 0.630 177.425 176.600 0.326 0.000 1.048 10 K CA 1.335 57.841 56.287 0.365 0.000 0.940 10 K CB -0.066 32.577 32.500 0.239 0.000 0.729 10 K HN 0.760 nan 8.250 nan 0.000 0.451 11 E N 0.043 120.334 120.200 0.151 0.000 2.260 11 E HA 0.285 4.636 4.350 0.001 0.000 0.266 11 E C -1.216 175.352 176.600 -0.054 0.000 0.887 11 E CA -0.447 55.900 56.400 -0.089 0.000 0.777 11 E CB 0.866 30.513 29.700 -0.089 0.000 1.205 11 E HN 0.043 nan 8.360 nan 0.000 0.414 12 M N 2.061 121.619 119.600 -0.070 0.000 2.644 12 M HA 0.382 4.862 4.480 0.001 0.000 0.304 12 M C -0.156 176.130 176.300 -0.023 0.000 1.215 12 M CA -0.968 54.337 55.300 0.008 0.000 0.871 12 M CB 2.313 34.966 32.600 0.088 0.000 1.740 12 M HN 0.564 nan 8.290 nan 0.000 0.464 13 T N -0.330 114.208 114.554 -0.026 0.000 2.927 13 T HA 0.835 5.186 4.350 0.001 0.000 0.281 13 T C -0.528 174.124 174.700 -0.080 0.000 0.998 13 T CA -0.797 61.269 62.100 -0.057 0.000 1.019 13 T CB 1.245 70.072 68.868 -0.068 0.000 1.061 13 T HN 0.566 nan 8.240 nan 0.000 0.518 14 M N 0.966 120.489 119.600 -0.129 0.000 2.386 14 M HA 0.497 4.977 4.480 0.001 0.000 0.293 14 M C -0.726 175.349 176.300 -0.376 0.000 1.120 14 M CA -0.455 54.680 55.300 -0.276 0.000 0.909 14 M CB 2.834 35.303 32.600 -0.218 0.000 1.661 14 M HN 0.580 nan 8.290 nan 0.000 0.452 15 K N 1.509 121.541 120.400 -0.612 0.000 2.259 15 K HA 0.754 5.074 4.320 0.001 0.000 0.249 15 K C -1.772 174.526 176.600 -0.504 0.000 0.942 15 K CA -0.739 55.290 56.287 -0.431 0.000 0.816 15 K CB 2.187 34.448 32.500 -0.398 0.000 1.155 15 K HN 0.542 nan 8.250 nan 0.000 0.428 16 Y N 0.388 120.699 120.300 0.018 0.000 2.477 16 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 16 Y C -0.333 175.662 175.900 0.159 0.000 0.981 16 Y CA -0.972 57.211 58.100 0.139 0.000 1.033 16 Y CB 2.359 40.865 38.460 0.077 0.000 1.245 16 Y HN 0.357 nan 8.280 nan 0.000 0.455 17 R N 3.699 124.429 120.500 0.384 0.000 2.533 17 R HA 0.581 4.921 4.340 0.001 0.000 0.288 17 R C -1.890 174.585 176.300 0.292 0.000 1.039 17 R CA -0.627 55.641 56.100 0.279 0.000 0.909 17 R CB 1.624 32.030 30.300 0.177 0.000 1.195 17 R HN 0.929 nan 8.270 nan 0.000 0.438 18 M N 3.424 123.201 119.600 0.295 0.000 2.393 18 M HA 0.433 4.914 4.480 0.001 0.000 0.316 18 M C -1.444 174.910 176.300 0.090 0.000 1.087 18 M CA -0.397 55.033 55.300 0.217 0.000 0.937 18 M CB 2.127 34.919 32.600 0.321 0.000 1.668 18 M HN 0.629 nan 8.290 nan 0.000 0.438 19 E N 2.245 122.403 120.200 -0.069 0.000 2.238 19 E HA 0.809 5.160 4.350 0.001 0.000 0.267 19 E C -0.772 175.540 176.600 -0.480 0.000 0.887 19 E CA -0.677 55.587 56.400 -0.227 0.000 0.769 19 E CB 2.500 32.124 29.700 -0.126 0.000 1.187 19 E HN 0.912 nan 8.360 nan 0.000 0.416 20 G N 0.314 108.566 108.800 -0.913 0.000 2.606 20 G HA2 0.509 4.469 3.960 0.001 0.000 0.300 20 G HA3 0.509 4.469 3.960 0.001 0.000 0.300 20 G C -1.718 172.725 174.900 -0.761 0.000 1.360 20 G CA -0.452 44.059 45.100 -0.982 0.000 0.783 20 G HN 0.602 nan 8.290 nan 0.000 0.484 21 C N 0.262 119.498 119.300 -0.107 0.000 2.817 21 C HA 0.665 5.126 4.460 0.001 0.000 0.385 21 C C -1.106 174.114 174.990 0.383 0.000 1.050 21 C CA -0.306 58.848 59.018 0.226 0.000 1.245 21 C CB 0.163 28.032 27.740 0.216 0.000 1.706 21 C HN 0.716 nan 8.230 nan 0.000 0.488 22 V N 5.782 125.966 119.914 0.450 0.000 2.540 22 V HA 0.480 4.600 4.120 0.001 0.000 0.302 22 V C -0.075 176.171 176.094 0.254 0.000 1.035 22 V CA -0.031 62.407 62.300 0.230 0.000 0.873 22 V CB 1.822 33.456 31.823 -0.315 0.000 0.992 22 V HN 0.963 nan 8.190 nan 0.000 0.428 23 D N 4.202 124.742 120.400 0.234 0.000 2.702 23 D HA -0.193 4.447 4.640 0.001 0.000 0.233 23 D C 1.358 177.777 176.300 0.197 0.000 1.164 23 D CA 1.966 56.087 54.000 0.202 0.000 0.638 23 D CB -1.014 39.905 40.800 0.197 0.000 1.041 23 D HN 1.378 nan 8.370 nan 0.000 0.422 24 G N -0.475 108.440 108.800 0.192 0.000 2.245 24 G HA2 -0.391 3.569 3.960 0.001 0.000 0.264 24 G HA3 -0.391 3.569 3.960 0.001 0.000 0.264 24 G C 0.185 175.218 174.900 0.222 0.000 0.985 24 G CA 0.546 45.749 45.100 0.171 0.000 0.625 24 G HN 0.771 nan 8.290 nan 0.000 0.536 25 H N 1.765 120.966 119.070 0.219 0.000 2.782 25 H HA 0.609 5.166 4.556 0.002 0.000 0.285 25 H C 0.737 176.294 175.328 0.383 0.000 1.093 25 H CA -0.172 56.038 56.048 0.270 0.000 1.410 25 H CB 0.349 30.292 29.762 0.301 0.000 1.439 25 H HN 0.327 nan 8.280 nan 0.000 0.469 26 K N 4.767 125.078 120.400 -0.147 0.000 2.126 26 K HA 0.340 4.661 4.320 0.001 0.000 0.257 26 K C -0.900 175.715 176.600 0.025 0.000 1.007 26 K CA -0.421 55.835 56.287 -0.052 0.000 0.928 26 K CB 0.965 33.419 32.500 -0.077 0.000 1.013 26 K HN 0.553 nan 8.250 nan 0.000 0.473 27 F N -2.712 117.248 119.950 0.016 0.000 2.693 27 F HA 0.558 5.086 4.527 0.002 0.000 0.309 27 F C -1.495 174.365 175.800 0.100 0.000 1.129 27 F CA -1.371 56.677 58.000 0.080 0.000 0.948 27 F CB 0.934 40.060 39.000 0.210 0.000 1.315 27 F HN 0.080 nan 8.300 nan 0.000 0.447 28 V N 3.005 123.093 119.914 0.290 0.000 2.577 28 V HA 0.562 4.682 4.120 0.001 0.000 0.303 28 V C -0.448 175.823 176.094 0.295 0.000 1.042 28 V CA -0.633 61.790 62.300 0.205 0.000 0.872 28 V CB 1.763 33.651 31.823 0.109 0.000 0.998 28 V HN 0.735 nan 8.190 nan 0.000 0.423 29 I N 3.935 124.699 120.570 0.323 0.000 2.530 29 I HA 0.691 4.862 4.170 0.001 0.000 0.297 29 I C 0.195 176.415 176.117 0.172 0.000 1.011 29 I CA -0.331 61.117 61.300 0.246 0.000 1.107 29 I CB 2.592 40.795 38.000 0.339 0.000 1.285 29 I HN 0.769 nan 8.210 nan 0.000 0.436 30 T N 1.233 115.823 114.554 0.060 0.000 2.924 30 T HA 0.916 5.266 4.350 0.001 0.000 0.291 30 T C -0.358 174.298 174.700 -0.073 0.000 1.045 30 T CA -0.865 61.269 62.100 0.056 0.000 1.015 30 T CB 2.246 71.147 68.868 0.056 0.000 1.103 30 T HN 0.878 nan 8.240 nan 0.000 0.496 31 G N 0.475 109.270 108.800 -0.009 0.000 2.660 31 G HA2 0.658 4.618 3.960 0.001 0.000 0.290 31 G HA3 0.658 4.618 3.960 0.001 0.000 0.290 31 G C -1.926 173.033 174.900 0.099 0.000 1.432 31 G CA -1.076 43.954 45.100 -0.116 0.000 0.807 31 G HN 1.025 nan 8.290 nan 0.000 0.485 32 E N -1.174 119.038 120.200 0.020 0.000 2.356 32 E HA 0.802 5.152 4.350 0.001 0.000 0.275 32 E C -0.063 176.564 176.600 0.045 0.000 0.904 32 E CA -0.704 55.735 56.400 0.065 0.000 0.757 32 E CB 1.911 31.605 29.700 -0.010 0.000 1.232 32 E HN 1.106 nan 8.360 nan 0.000 0.442 33 G N 0.643 109.490 108.800 0.079 0.000 2.721 33 G HA2 0.720 4.681 3.960 0.001 0.000 0.296 33 G HA3 0.720 4.681 3.960 0.001 0.000 0.296 33 G C -1.373 173.498 174.900 -0.047 0.000 1.383 33 G CA -0.968 44.133 45.100 0.001 0.000 0.788 33 G HN 0.510 nan 8.290 nan 0.000 0.500 34 I N -0.076 120.439 120.570 -0.091 0.000 2.569 34 I HA 0.670 4.840 4.170 0.001 0.000 0.290 34 I C 0.247 176.233 176.117 -0.219 0.000 1.088 34 I CA -0.556 60.663 61.300 -0.134 0.000 1.047 34 I CB 2.549 40.491 38.000 -0.096 0.000 1.237 34 I HN 0.840 nan 8.210 nan 0.000 0.421 35 G N 3.832 112.468 108.800 -0.274 0.000 2.695 35 G HA2 0.643 4.604 3.960 0.001 0.000 0.290 35 G HA3 0.643 4.604 3.960 0.001 0.000 0.290 35 G C -2.132 172.658 174.900 -0.184 0.000 1.410 35 G CA -0.400 44.554 45.100 -0.244 0.000 0.844 35 G HN 0.349 nan 8.290 nan 0.000 0.478 36 Y N 0.700 121.220 120.300 0.366 0.000 2.575 36 Y HA 0.359 4.910 4.550 0.002 0.000 0.326 36 Y C -1.711 174.387 175.900 0.331 0.000 0.979 36 Y CA -1.988 56.304 58.100 0.321 0.000 1.286 36 Y CB 2.348 40.930 38.460 0.204 0.000 1.093 36 Y HN 0.317 nan 8.280 nan 0.000 0.501 37 P HA -0.193 nan 4.420 nan 0.000 0.216 37 P C 1.040 178.175 177.300 -0.275 0.000 1.153 37 P CA 1.753 64.647 63.100 -0.342 0.000 0.858 37 P CB 0.096 31.346 31.700 -0.751 0.000 0.789 38 F N -0.661 119.378 119.950 0.149 0.000 2.558 38 F HA 0.041 4.569 4.527 0.001 0.000 0.298 38 F C 1.923 177.819 175.800 0.160 0.000 1.119 38 F CA 0.983 59.066 58.000 0.139 0.000 1.451 38 F CB -0.585 38.483 39.000 0.113 0.000 1.091 38 F HN -0.157 nan 8.300 nan 0.000 0.563 39 K N -0.145 120.446 120.400 0.318 0.000 2.393 39 K HA 0.223 4.543 4.320 0.001 0.000 0.193 39 K C 1.245 178.000 176.600 0.259 0.000 1.026 39 K CA 0.537 56.970 56.287 0.244 0.000 1.064 39 K CB 0.140 32.739 32.500 0.166 0.000 0.833 39 K HN 0.219 nan 8.250 nan 0.000 0.521 40 G N 2.662 111.629 108.800 0.279 0.000 2.295 40 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 40 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 40 G C -0.550 174.563 174.900 0.356 0.000 1.055 40 G CA 0.350 45.634 45.100 0.307 0.000 0.922 40 G HN 0.217 nan 8.290 nan 0.000 0.503 41 K N -0.009 120.599 120.400 0.347 0.000 2.397 41 K HA 0.582 4.902 4.320 0.001 0.000 0.253 41 K C 0.076 176.766 176.600 0.150 0.000 0.932 41 K CA -0.729 55.684 56.287 0.209 0.000 0.795 41 K CB 1.802 34.370 32.500 0.113 0.000 1.159 41 K HN 0.596 nan 8.250 nan 0.000 0.424 42 Q N 0.618 120.404 119.800 -0.024 0.000 2.418 42 Q HA 0.807 5.148 4.340 0.001 0.000 0.282 42 Q C -1.834 174.073 176.000 -0.155 0.000 1.044 42 Q CA -1.293 54.365 55.803 -0.241 0.000 0.813 42 Q CB 2.309 30.641 28.738 -0.676 0.000 1.428 42 Q HN 0.538 nan 8.270 nan 0.000 0.402 43 A N 2.269 124.981 122.820 -0.180 0.000 2.427 43 A HA 0.793 5.113 4.320 0.001 0.000 0.298 43 A C -1.313 176.108 177.584 -0.273 0.000 1.036 43 A CA -0.651 51.261 52.037 -0.209 0.000 0.701 43 A CB 1.192 20.178 19.000 -0.025 0.000 1.250 43 A HN 0.686 nan 8.150 nan 0.000 0.412 44 I N 2.157 122.447 120.570 -0.466 0.000 2.619 44 I HA 0.352 4.522 4.170 0.001 0.000 0.292 44 I C -1.025 174.797 176.117 -0.492 0.000 1.100 44 I CA -0.820 60.203 61.300 -0.463 0.000 1.043 44 I CB 2.564 40.183 38.000 -0.635 0.000 1.239 44 I HN 0.577 nan 8.210 nan 0.000 0.420 45 N N 6.994 125.473 118.700 -0.368 0.000 2.407 45 N HA 0.593 5.333 4.740 0.001 0.000 0.277 45 N C -1.164 174.042 175.510 -0.506 0.000 0.995 45 N CA -0.446 52.407 53.050 -0.329 0.000 0.903 45 N CB 2.399 40.815 38.487 -0.118 0.000 1.218 45 N HN 0.376 nan 8.380 nan 0.000 0.487 46 L N 0.739 121.508 121.223 -0.757 0.000 2.331 46 L HA 0.627 4.968 4.340 0.001 0.000 0.275 46 L C -0.098 176.391 176.870 -0.635 0.000 1.022 46 L CA -0.868 53.412 54.840 -0.932 0.000 0.812 46 L CB 2.016 43.043 42.059 -1.720 0.000 1.257 46 L HN 0.457 nan 8.230 nan 0.000 0.435 47 C N 2.472 121.528 119.300 -0.405 0.000 2.535 47 C HA 0.636 5.096 4.460 0.001 0.000 0.319 47 C C -0.272 174.673 174.990 -0.075 0.000 1.171 47 C CA -0.523 58.384 59.018 -0.184 0.000 1.394 47 C CB 1.287 28.964 27.740 -0.105 0.000 1.990 47 C HN 0.545 nan 8.230 nan 0.000 0.466 48 V N 6.865 126.796 119.914 0.027 0.000 2.488 48 V HA 0.243 4.363 4.120 0.001 0.000 0.277 48 V C 0.735 176.883 176.094 0.090 0.000 1.046 48 V CA 0.350 62.714 62.300 0.108 0.000 0.986 48 V CB 1.382 33.293 31.823 0.147 0.000 0.989 48 V HN 0.847 nan 8.190 nan 0.000 0.475 49 V N 3.988 123.969 119.914 0.111 0.000 3.612 49 V HA 0.291 4.412 4.120 0.001 0.000 0.268 49 V C 0.512 176.662 176.094 0.093 0.000 1.365 49 V CA 0.593 62.944 62.300 0.085 0.000 1.044 49 V CB 0.477 32.344 31.823 0.073 0.000 0.820 49 V HN 0.945 nan 8.190 nan 0.000 0.444 50 E N -1.159 119.119 120.200 0.130 0.000 2.343 50 E HA 0.519 4.870 4.350 0.001 0.000 0.278 50 E C 0.361 177.068 176.600 0.178 0.000 0.910 50 E CA 0.042 56.515 56.400 0.122 0.000 0.757 50 E CB 1.987 31.743 29.700 0.092 0.000 1.218 50 E HN 0.139 nan 8.360 nan 0.000 0.435 51 G N 1.558 110.451 108.800 0.156 0.000 2.136 51 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 51 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 51 G C 0.346 175.453 174.900 0.345 0.000 0.989 51 G CA -0.098 45.139 45.100 0.228 0.000 0.682 51 G HN 0.713 nan 8.290 nan 0.000 0.522 52 G N 0.155 109.062 108.800 0.179 0.000 2.451 52 G HA2 0.741 4.702 3.960 0.001 0.000 0.303 52 G HA3 0.741 4.702 3.960 0.001 0.000 0.303 52 G C -1.129 173.798 174.900 0.044 0.000 1.166 52 G CA -0.496 44.654 45.100 0.084 0.000 0.884 52 G HN 0.335 nan 8.290 nan 0.000 0.514 53 P HA 0.217 nan 4.420 nan 0.000 0.271 53 P C -0.189 176.981 177.300 -0.216 0.000 1.218 53 P CA -0.345 62.692 63.100 -0.104 0.000 0.780 53 P CB 1.161 32.791 31.700 -0.117 0.000 0.901 54 L N 4.058 125.060 121.223 -0.369 0.000 2.426 54 L HA 0.134 4.474 4.340 0.001 0.000 0.271 54 L C -1.042 175.412 176.870 -0.693 0.000 1.169 54 L CA -1.465 52.953 54.840 -0.702 0.000 0.836 54 L CB 0.241 41.568 42.059 -1.220 0.000 1.112 54 L HN 0.323 nan 8.230 nan 0.000 0.465 55 P HA 0.001 nan 4.420 nan 0.000 0.245 55 P C -0.590 176.549 177.300 -0.268 0.000 1.212 55 P CA 0.530 63.400 63.100 -0.384 0.000 0.774 55 P CB -0.133 31.401 31.700 -0.278 0.000 0.999 56 F N -2.224 117.533 119.950 -0.322 0.000 2.620 56 F HA 0.809 5.335 4.527 -0.000 0.000 0.320 56 F C -0.369 175.203 175.800 -0.380 0.000 1.069 56 F CA -2.643 55.143 58.000 -0.358 0.000 0.953 56 F CB 0.330 39.076 39.000 -0.423 0.000 1.322 56 F HN -0.236 nan 8.300 nan 0.000 0.479 57 A N 1.417 124.152 122.820 -0.141 0.000 2.548 57 A HA 0.138 4.458 4.320 0.001 0.000 0.247 57 A C 1.105 178.553 177.584 -0.228 0.000 1.067 57 A CA 0.045 51.948 52.037 -0.223 0.000 0.757 57 A CB -0.509 18.377 19.000 -0.190 0.000 0.996 57 A HN 0.976 nan 8.150 nan 0.000 0.504 58 E N 1.781 121.680 120.200 -0.501 0.000 2.169 58 E HA -0.248 4.102 4.350 0.001 0.000 0.202 58 E C 0.715 177.159 176.600 -0.259 0.000 1.016 58 E CA 1.647 57.619 56.400 -0.714 0.000 0.817 58 E CB -0.057 28.779 29.700 -1.441 0.000 0.736 58 E HN 0.767 nan 8.360 nan 0.000 0.462 59 D N 0.588 120.903 120.400 -0.141 0.000 2.221 59 D HA -0.166 4.474 4.640 0.001 0.000 0.204 59 D C 2.046 178.621 176.300 0.459 0.000 0.982 59 D CA 0.991 55.056 54.000 0.108 0.000 0.857 59 D CB -0.222 40.507 40.800 -0.118 0.000 0.934 59 D HN 0.443 nan 8.370 nan 0.000 0.475 60 I N -2.093 118.658 120.570 0.303 0.000 2.546 60 I HA -0.130 4.040 4.170 0.001 0.000 0.255 60 I C 1.822 178.139 176.117 0.333 0.000 1.163 60 I CA 0.894 62.500 61.300 0.509 0.000 1.457 60 I CB -0.383 37.779 38.000 0.270 0.000 1.092 60 I HN -0.126 nan 8.210 nan 0.000 0.434 61 L N 0.571 121.853 121.223 0.100 0.000 2.554 61 L HA 0.064 4.405 4.340 0.001 0.000 0.226 61 L C 2.470 179.539 176.870 0.331 0.000 1.137 61 L CA 0.080 54.908 54.840 -0.019 0.000 0.863 61 L CB -0.528 41.592 42.059 0.101 0.000 0.985 61 L HN 0.186 nan 8.230 nan 0.000 0.451 62 S N 1.079 117.078 115.700 0.498 0.000 2.353 62 S HA -0.212 4.258 4.470 0.001 0.000 0.222 62 S C 2.115 176.923 174.600 0.346 0.000 1.035 62 S CA 1.617 60.114 58.200 0.495 0.000 1.025 62 S CB -0.234 63.279 63.200 0.521 0.000 0.902 62 S HN 0.537 nan 8.310 nan 0.000 0.440 63 A N 0.520 123.490 122.820 0.250 0.000 2.239 63 A HA 0.392 4.712 4.320 0.001 0.000 0.209 63 A C 1.944 179.648 177.584 0.200 0.000 1.171 63 A CA 1.114 53.231 52.037 0.133 0.000 0.768 63 A CB -0.548 18.482 19.000 0.049 0.000 0.790 63 A HN 0.478 nan 8.150 nan 0.000 0.478 64 A N -1.086 121.920 122.820 0.310 0.000 2.081 64 A HA 0.452 4.773 4.320 0.001 0.000 0.214 64 A C 0.739 178.513 177.584 0.317 0.000 1.158 64 A CA 0.065 52.353 52.037 0.418 0.000 0.724 64 A CB -0.169 18.970 19.000 0.231 0.000 0.826 64 A HN 0.398 nan 8.150 nan 0.000 0.463 70 R N 1.076 121.613 120.500 0.063 0.000 2.339 70 R HA 0.077 4.417 4.340 0.001 0.000 0.199 70 R C 1.216 177.351 176.300 -0.274 0.000 1.018 70 R CA 0.306 56.124 56.100 -0.470 0.000 1.036 70 R CB -0.076 29.156 30.300 -1.780 0.000 0.899 70 R HN 0.352 nan 8.270 nan 0.000 0.473 71 V N 0.428 120.321 119.914 -0.035 0.000 2.469 71 V HA -0.206 3.915 4.120 0.001 0.000 0.251 71 V C 0.949 176.810 176.094 -0.390 0.000 1.064 71 V CA 1.401 63.590 62.300 -0.185 0.000 1.066 71 V CB -0.471 31.210 31.823 -0.236 0.000 0.667 71 V HN 0.093 nan 8.190 nan 0.000 0.461 72 F N 0.922 120.892 119.950 0.033 0.000 2.626 72 F HA 0.369 4.896 4.527 0.000 0.000 0.353 72 F C 0.518 176.340 175.800 0.036 0.000 1.230 72 F CA 0.176 58.200 58.000 0.040 0.000 1.298 72 F CB -0.351 38.697 39.000 0.081 0.000 1.670 72 F HN -0.065 nan 8.300 nan 0.000 0.633 73 T N -0.038 114.589 114.554 0.121 0.000 2.933 73 T HA 0.160 4.510 4.350 0.001 0.000 0.305 73 T C -0.800 173.968 174.700 0.113 0.000 1.092 73 T CA -0.909 61.242 62.100 0.085 0.000 1.008 73 T CB 2.155 71.059 68.868 0.060 0.000 1.102 73 T HN 0.319 nan 8.240 nan 0.000 0.469 74 E N 2.202 122.433 120.200 0.051 0.000 2.152 74 E HA 0.238 4.589 4.350 0.001 0.000 0.285 74 E C -1.295 175.295 176.600 -0.017 0.000 1.043 74 E CA -0.335 56.115 56.400 0.083 0.000 0.839 74 E CB 0.477 30.232 29.700 0.092 0.000 1.069 74 E HN 0.547 nan 8.360 nan 0.000 0.399 75 Y N 5.122 125.445 120.300 0.039 0.000 2.341 75 Y HA 0.302 4.852 4.550 0.001 0.000 0.337 75 Y C -1.683 174.223 175.900 0.011 0.000 1.014 75 Y CA -1.992 56.109 58.100 0.002 0.000 1.111 75 Y CB 1.314 39.766 38.460 -0.013 0.000 1.194 75 Y HN 0.536 nan 8.280 nan 0.000 0.462 76 P HA 0.035 nan 4.420 nan 0.000 0.272 76 P C -0.078 177.272 177.300 0.083 0.000 1.223 76 P CA -0.282 62.859 63.100 0.068 0.000 0.784 76 P CB 1.119 32.825 31.700 0.010 0.000 0.923 77 Q N 1.295 121.128 119.800 0.055 0.000 2.181 77 Q HA -0.159 4.181 4.340 0.001 0.000 0.205 77 Q C 1.077 177.084 176.000 0.011 0.000 0.980 77 Q CA 1.735 57.560 55.803 0.037 0.000 0.862 77 Q CB -0.594 28.158 28.738 0.024 0.000 0.905 77 Q HN 0.661 nan 8.270 nan 0.000 0.429 78 D N -0.600 119.799 120.400 -0.001 0.000 2.323 78 D HA 0.025 4.665 4.640 0.001 0.000 0.239 78 D C 0.160 176.430 176.300 -0.049 0.000 1.129 78 D CA 0.001 53.986 54.000 -0.026 0.000 0.865 78 D CB -0.210 40.570 40.800 -0.034 0.000 0.913 78 D HN 0.168 nan 8.370 nan 0.000 0.517 79 I N 0.598 121.147 120.570 -0.034 0.000 2.498 79 I HA 0.156 4.326 4.170 0.001 0.000 0.290 79 I C -0.063 175.994 176.117 -0.100 0.000 1.032 79 I CA -1.405 59.847 61.300 -0.081 0.000 1.073 79 I CB 2.709 40.644 38.000 -0.107 0.000 1.251 79 I HN -0.311 nan 8.210 nan 0.000 0.426 80 V N 4.220 124.051 119.914 -0.139 0.000 2.694 80 V HA -0.088 4.032 4.120 0.001 0.000 0.306 80 V C 0.328 176.186 176.094 -0.394 0.000 1.054 80 V CA 0.433 62.623 62.300 -0.183 0.000 1.161 80 V CB 0.412 32.165 31.823 -0.117 0.000 0.916 80 V HN 0.687 nan 8.190 nan 0.000 0.490 81 D N 3.223 123.325 120.400 -0.495 0.000 2.518 81 D HA 0.095 4.736 4.640 0.001 0.000 0.230 81 D C 0.610 176.594 176.300 -0.527 0.000 1.138 81 D CA -0.456 53.043 54.000 -0.835 0.000 0.964 81 D CB 0.225 40.613 40.800 -0.686 0.000 1.011 81 D HN 0.581 nan 8.370 nan 0.000 0.517 82 Y N 2.953 122.840 120.300 -0.688 0.000 2.241 82 Y HA -0.248 4.302 4.550 0.001 0.000 0.286 82 Y C 1.017 176.504 175.900 -0.689 0.000 1.166 82 Y CA 1.792 59.485 58.100 -0.678 0.000 1.203 82 Y CB -0.080 37.862 38.460 -0.862 0.000 0.977 82 Y HN 0.311 nan 8.280 nan 0.000 0.529 83 F N -0.105 119.686 119.950 -0.264 0.000 2.118 83 F HA -0.064 4.463 4.527 0.000 0.000 0.293 83 F C 2.315 177.918 175.800 -0.329 0.000 1.102 83 F CA 1.299 59.085 58.000 -0.356 0.000 1.247 83 F CB -0.489 38.298 39.000 -0.354 0.000 1.017 83 F HN -0.250 nan 8.300 nan 0.000 0.475 84 K N 0.267 120.557 120.400 -0.184 0.000 2.097 84 K HA -0.145 4.175 4.320 0.001 0.000 0.206 84 K C 1.580 177.844 176.600 -0.560 0.000 1.049 84 K CA 1.403 57.520 56.287 -0.284 0.000 0.933 84 K CB -0.387 31.964 32.500 -0.249 0.000 0.717 84 K HN 0.136 nan 8.250 nan 0.000 0.442 85 N N 0.719 119.026 118.700 -0.656 0.000 2.348 85 N HA -0.127 4.613 4.740 0.001 0.000 0.185 85 N C 1.643 176.867 175.510 -0.476 0.000 1.019 85 N CA 1.471 54.051 53.050 -0.784 0.000 0.880 85 N CB -0.179 38.028 38.487 -0.467 0.000 0.965 85 N HN 0.234 nan 8.380 nan 0.000 0.437 86 S N -1.409 114.069 115.700 -0.369 0.000 2.528 86 S HA 0.097 4.568 4.470 0.001 0.000 0.219 86 S C 1.020 175.582 174.600 -0.063 0.000 0.985 86 S CA -0.403 57.668 58.200 -0.216 0.000 0.914 86 S CB -0.276 62.808 63.200 -0.193 0.000 0.776 86 S HN 0.132 nan 8.310 nan 0.000 0.526 87 C N 3.695 122.955 119.300 -0.066 0.000 2.595 87 C HA 0.409 4.870 4.460 0.001 0.000 0.384 87 C C -0.386 174.668 174.990 0.107 0.000 1.289 87 C CA -1.261 57.782 59.018 0.042 0.000 2.372 87 C CB 1.070 28.837 27.740 0.045 0.000 2.593 87 C HN 0.393 nan 8.230 nan 0.000 0.639 88 P HA -0.030 nan 4.420 nan 0.000 0.224 88 P C 1.242 178.586 177.300 0.074 0.000 1.157 88 P CA 1.728 64.878 63.100 0.084 0.000 0.799 88 P CB -0.029 31.715 31.700 0.074 0.000 0.809 89 A N 0.247 123.102 122.820 0.058 0.000 1.884 89 A HA 0.155 4.475 4.320 0.001 0.000 0.219 89 A C 1.440 179.064 177.584 0.067 0.000 1.197 89 A CA 2.272 54.337 52.037 0.047 0.000 0.637 89 A CB -1.513 17.507 19.000 0.032 0.000 0.827 89 A HN 0.467 nan 8.150 nan 0.000 0.450 90 G N -2.743 106.114 108.800 0.095 0.000 2.384 90 G HA2 0.259 4.220 3.960 0.001 0.000 0.204 90 G HA3 0.259 4.220 3.960 0.001 0.000 0.204 90 G C -0.375 174.674 174.900 0.249 0.000 1.237 90 G CA 0.072 45.276 45.100 0.173 0.000 1.060 90 G HN 1.948 nan 8.290 nan 0.000 0.514 91 Y N -1.534 118.846 120.300 0.133 0.000 2.655 91 Y HA 0.856 5.407 4.550 0.002 0.000 0.336 91 Y C 0.099 176.128 175.900 0.215 0.000 1.154 91 Y CA -0.240 57.976 58.100 0.193 0.000 1.055 91 Y CB 1.487 40.139 38.460 0.319 0.000 1.295 91 Y HN 1.411 nan 8.280 nan 0.000 0.465 92 T N -0.483 114.134 114.554 0.105 0.000 2.924 92 T HA 0.727 5.078 4.350 0.001 0.000 0.291 92 T C -1.249 173.590 174.700 0.230 0.000 1.045 92 T CA -0.621 61.430 62.100 -0.082 0.000 1.015 92 T CB 1.951 70.778 68.868 -0.069 0.000 1.103 92 T HN 1.177 nan 8.240 nan 0.000 0.496 93 W N 0.250 121.566 121.300 0.027 0.000 3.107 93 W HA 0.689 5.350 4.660 0.003 0.000 0.331 93 W C -2.006 174.503 176.519 -0.017 0.000 1.204 93 W CA -0.900 56.495 57.345 0.084 0.000 1.184 93 W CB 1.125 30.708 29.460 0.205 0.000 1.421 93 W HN 0.470 nan 8.180 nan 0.000 0.544 94 D N 1.942 122.492 120.400 0.249 0.000 2.649 94 D HA 0.469 5.109 4.640 0.001 0.000 0.249 94 D C -0.907 175.533 176.300 0.234 0.000 1.112 94 D CA -0.554 53.523 54.000 0.129 0.000 0.850 94 D CB 2.926 43.749 40.800 0.038 0.000 1.399 94 D HN 0.375 nan 8.370 nan 0.000 0.503 95 R N 0.541 121.202 120.500 0.268 0.000 2.673 95 R HA 0.540 4.880 4.340 0.001 0.000 0.281 95 R C -1.004 175.374 176.300 0.130 0.000 0.991 95 R CA -0.612 55.576 56.100 0.147 0.000 0.896 95 R CB 1.414 31.789 30.300 0.125 0.000 1.201 95 R HN 0.475 nan 8.270 nan 0.000 0.457 96 S N 3.403 119.126 115.700 0.039 0.000 2.475 96 S HA 0.519 4.989 4.470 0.001 0.000 0.298 96 S C -0.591 174.064 174.600 0.090 0.000 1.119 96 S CA -0.681 57.583 58.200 0.106 0.000 1.085 96 S CB 0.711 63.938 63.200 0.045 0.000 1.028 96 S HN 0.428 nan 8.310 nan 0.000 0.489 97 F N 2.302 122.156 119.950 -0.161 0.000 2.411 97 F HA 0.461 4.988 4.527 0.001 0.000 0.352 97 F C -0.161 175.600 175.800 -0.065 0.000 1.123 97 F CA -1.124 56.790 58.000 -0.144 0.000 1.044 97 F CB 1.168 40.085 39.000 -0.137 0.000 1.135 97 F HN 0.312 nan 8.300 nan 0.000 0.461 98 L N 5.044 126.309 121.223 0.069 0.000 2.301 98 L HA 0.411 4.751 4.340 0.001 0.000 0.278 98 L C -0.660 176.216 176.870 0.009 0.000 1.022 98 L CA -0.604 54.274 54.840 0.062 0.000 0.854 98 L CB 0.466 42.548 42.059 0.038 0.000 1.226 98 L HN 0.493 nan 8.230 nan 0.000 0.429 99 F N 1.311 121.328 119.950 0.111 0.000 2.459 99 F HA 0.032 4.560 4.527 0.000 0.000 0.346 99 F C 1.826 177.656 175.800 0.051 0.000 1.128 99 F CA -0.243 57.824 58.000 0.113 0.000 1.268 99 F CB 0.766 39.831 39.000 0.109 0.000 1.161 99 F HN 0.566 nan 8.300 nan 0.000 0.583 100 E N -0.171 120.174 120.200 0.242 0.000 2.267 100 E HA -0.241 4.110 4.350 0.001 0.000 0.197 100 E C 0.461 177.134 176.600 0.123 0.000 0.998 100 E CA 1.582 58.066 56.400 0.140 0.000 0.830 100 E CB -0.526 29.243 29.700 0.116 0.000 0.751 100 E HN 0.724 nan 8.360 nan 0.000 0.491 101 D N -0.638 119.850 120.400 0.146 0.000 2.358 101 D HA 0.165 4.805 4.640 0.001 0.000 0.224 101 D C 1.239 177.563 176.300 0.039 0.000 1.123 101 D CA 0.306 54.353 54.000 0.080 0.000 0.833 101 D CB 0.587 41.428 40.800 0.068 0.000 0.946 101 D HN 0.293 nan 8.370 nan 0.000 0.505 102 G N -0.598 108.232 108.800 0.051 0.000 2.199 102 G HA2 -0.221 3.739 3.960 0.001 0.000 0.254 102 G HA3 -0.221 3.739 3.960 0.001 0.000 0.254 102 G C 0.609 175.476 174.900 -0.055 0.000 0.982 102 G CA 0.019 45.124 45.100 0.007 0.000 0.632 102 G HN 0.847 nan 8.290 nan 0.000 0.529 103 A N -0.494 122.245 122.820 -0.135 0.000 2.425 103 A HA 0.655 4.975 4.320 0.001 0.000 0.242 103 A C 0.239 177.732 177.584 -0.151 0.000 1.077 103 A CA 0.829 52.602 52.037 -0.439 0.000 0.781 103 A CB 1.003 19.229 19.000 -1.291 0.000 1.020 103 A HN 1.275 nan 8.150 nan 0.000 0.494 104 V N 1.225 121.006 119.914 -0.222 0.000 2.623 104 V HA 0.393 4.514 4.120 0.001 0.000 0.304 104 V C -0.435 175.632 176.094 -0.044 0.000 1.054 104 V CA -0.557 61.729 62.300 -0.024 0.000 0.882 104 V CB 1.380 33.188 31.823 -0.025 0.000 1.002 104 V HN 1.121 nan 8.190 nan 0.000 0.424 105 C N 5.190 124.504 119.300 0.024 0.000 2.667 105 C HA 0.765 5.226 4.460 0.001 0.000 0.323 105 C C -0.193 174.687 174.990 -0.183 0.000 1.214 105 C CA -0.865 58.020 59.018 -0.222 0.000 1.721 105 C CB 1.432 28.782 27.740 -0.650 0.000 2.275 105 C HN 0.750 nan 8.230 nan 0.000 0.491 106 I N 1.132 121.528 120.570 -0.290 0.000 2.498 106 I HA 0.487 4.658 4.170 0.001 0.000 0.290 106 I C -0.483 175.431 176.117 -0.338 0.000 1.032 106 I CA -0.025 61.187 61.300 -0.147 0.000 1.073 106 I CB 1.515 39.514 38.000 -0.001 0.000 1.251 106 I HN 0.692 nan 8.210 nan 0.000 0.426 107 C N 5.577 124.795 119.300 -0.137 0.000 2.561 107 C HA 0.596 5.057 4.460 0.001 0.000 0.319 107 C C -0.802 174.067 174.990 -0.201 0.000 1.198 107 C CA -0.490 58.441 59.018 -0.145 0.000 1.665 107 C CB 1.148 28.986 27.740 0.165 0.000 2.258 107 C HN 0.882 nan 8.230 nan 0.000 0.493 108 N N 2.133 120.577 118.700 -0.428 0.000 2.295 108 N HA 0.714 5.455 4.740 0.001 0.000 0.293 108 N C -1.270 173.711 175.510 -0.882 0.000 1.040 108 N CA -0.322 52.381 53.050 -0.578 0.000 0.840 108 N CB 1.951 40.265 38.487 -0.289 0.000 1.468 108 N HN 0.937 nan 8.380 nan 0.000 0.478 109 A N 1.103 123.102 122.820 -1.368 0.000 2.498 109 A HA 0.509 4.830 4.320 0.001 0.000 0.298 109 A C -1.744 175.350 177.584 -0.817 0.000 1.075 109 A CA -0.634 50.745 52.037 -1.096 0.000 0.714 109 A CB 1.712 20.014 19.000 -1.164 0.000 1.299 109 A HN 0.620 nan 8.150 nan 0.000 0.407 110 D N 1.498 121.561 120.400 -0.561 0.000 2.492 110 D HA 0.553 5.193 4.640 0.001 0.000 0.248 110 D C -1.463 174.647 176.300 -0.317 0.000 1.101 110 D CA -0.110 53.666 54.000 -0.372 0.000 0.840 110 D CB 1.153 41.818 40.800 -0.225 0.000 1.209 110 D HN 0.243 nan 8.370 nan 0.000 0.524 111 I N 2.316 122.724 120.570 -0.270 0.000 2.377 111 I HA 0.341 4.512 4.170 0.001 0.000 0.293 111 I C 0.440 176.573 176.117 0.027 0.000 0.987 111 I CA -0.151 61.102 61.300 -0.080 0.000 1.185 111 I CB 2.122 40.104 38.000 -0.031 0.000 1.341 111 I HN 0.205 nan 8.210 nan 0.000 0.455 112 T N 4.925 119.539 114.554 0.099 0.000 2.894 112 T HA 0.679 5.030 4.350 0.001 0.000 0.309 112 T C -1.407 173.392 174.700 0.165 0.000 1.208 112 T CA -0.443 61.723 62.100 0.111 0.000 1.016 112 T CB 1.279 70.186 68.868 0.064 0.000 1.192 112 T HN 0.164 nan 8.240 nan 0.000 0.491 113 V N 2.922 122.918 119.914 0.136 0.000 2.483 113 V HA 0.650 4.770 4.120 0.001 0.000 0.295 113 V C 0.323 176.505 176.094 0.146 0.000 1.035 113 V CA -0.798 61.591 62.300 0.148 0.000 0.896 113 V CB 1.703 33.589 31.823 0.105 0.000 0.986 113 V HN 0.887 nan 8.190 nan 0.000 0.447 114 S N 3.245 119.067 115.700 0.204 0.000 2.410 114 S HA 0.315 4.786 4.470 0.001 0.000 0.304 114 S C 0.796 175.465 174.600 0.114 0.000 1.095 114 S CA -0.596 57.695 58.200 0.152 0.000 1.089 114 S CB 1.157 64.494 63.200 0.228 0.000 0.968 114 S HN 0.465 nan 8.310 nan 0.000 0.480 115 V N 5.286 125.247 119.914 0.079 0.000 2.379 115 V HA -0.083 4.037 4.120 0.001 0.000 0.245 115 V C 2.522 178.652 176.094 0.059 0.000 1.044 115 V CA 1.971 64.311 62.300 0.066 0.000 1.036 115 V CB -0.775 31.079 31.823 0.052 0.000 0.664 115 V HN 0.934 nan 8.190 nan 0.000 0.453 116 E N 0.458 120.690 120.200 0.054 0.000 2.085 116 E HA -0.268 4.082 4.350 0.001 0.000 0.194 116 E C 1.954 178.588 176.600 0.056 0.000 0.994 116 E CA 1.737 58.165 56.400 0.047 0.000 0.801 116 E CB -0.008 29.715 29.700 0.038 0.000 0.743 116 E HN 0.728 nan 8.360 nan 0.000 0.453 117 E N 0.066 120.313 120.200 0.078 0.000 2.479 117 E HA 0.014 4.364 4.350 0.001 0.000 0.193 117 E C 0.103 176.742 176.600 0.065 0.000 1.049 117 E CA -0.059 56.389 56.400 0.081 0.000 0.870 117 E CB -0.023 29.751 29.700 0.124 0.000 0.944 117 E HN 0.281 nan 8.360 nan 0.000 0.492 118 N N 0.526 119.266 118.700 0.066 0.000 2.721 118 N HA -0.220 4.520 4.740 0.001 0.000 0.249 118 N C -1.483 174.051 175.510 0.039 0.000 1.072 118 N CA 0.192 53.275 53.050 0.055 0.000 0.710 118 N CB -1.035 37.479 38.487 0.045 0.000 0.993 118 N HN 0.206 nan 8.380 nan 0.000 0.547 119 C N 1.306 120.635 119.300 0.047 0.000 2.482 119 C HA 0.603 5.063 4.460 0.001 0.000 0.317 119 C C 0.358 175.337 174.990 -0.020 0.000 1.197 119 C CA -0.702 58.296 59.018 -0.034 0.000 1.432 119 C CB 1.380 29.057 27.740 -0.105 0.000 2.062 119 C HN 0.403 nan 8.230 nan 0.000 0.471 120 M N 5.112 124.673 119.600 -0.065 0.000 2.146 120 M HA 0.367 4.848 4.480 0.001 0.000 0.357 120 M C -1.297 174.864 176.300 -0.233 0.000 1.261 120 M CA -0.032 55.256 55.300 -0.020 0.000 1.106 120 M CB 0.701 33.359 32.600 0.098 0.000 1.612 120 M HN 0.673 nan 8.290 nan 0.000 0.470 121 Y N 2.635 122.925 120.300 -0.016 0.000 2.313 121 Y HA 0.269 4.820 4.550 0.001 0.000 0.332 121 Y C 0.163 176.063 175.900 0.001 0.000 1.071 121 Y CA -0.241 57.835 58.100 -0.040 0.000 1.169 121 Y CB 0.551 38.998 38.460 -0.022 0.000 1.192 121 Y HN 0.441 nan 8.280 nan 0.000 0.487 122 H N 3.273 122.314 119.070 -0.048 0.000 2.800 122 H HA 0.311 4.867 4.556 0.000 0.000 0.322 122 H C -1.427 173.963 175.328 0.102 0.000 0.979 122 H CA -0.678 55.384 56.048 0.022 0.000 1.277 122 H CB 1.346 31.100 29.762 -0.014 0.000 1.484 122 H HN 0.753 nan 8.280 nan 0.000 0.512 123 E N 3.295 123.469 120.200 -0.043 0.000 2.165 123 E HA 0.339 4.690 4.350 0.001 0.000 0.266 123 E C -1.170 175.336 176.600 -0.156 0.000 0.889 123 E CA -0.573 55.822 56.400 -0.008 0.000 0.756 123 E CB 1.007 30.691 29.700 -0.027 0.000 1.131 123 E HN 0.648 nan 8.360 nan 0.000 0.411 124 S N 3.550 119.226 115.700 -0.041 0.000 2.632 124 S HA 0.750 5.220 4.470 0.001 0.000 0.289 124 S C -0.935 173.583 174.600 -0.138 0.000 1.115 124 S CA -1.145 56.966 58.200 -0.148 0.000 0.889 124 S CB 1.589 64.763 63.200 -0.043 0.000 1.116 124 S HN 0.255 nan 8.310 nan 0.000 0.486 125 K N 0.797 121.057 120.400 -0.234 0.000 2.443 125 K HA 0.529 4.849 4.320 0.001 0.000 0.252 125 K C -2.066 174.244 176.600 -0.483 0.000 0.933 125 K CA -0.218 55.845 56.287 -0.372 0.000 0.792 125 K CB 1.989 34.311 32.500 -0.298 0.000 1.185 125 K HN 0.789 nan 8.250 nan 0.000 0.425 126 F N 2.943 122.415 119.950 -0.796 0.000 2.507 126 F HA 0.433 4.960 4.527 -0.000 0.000 0.328 126 F C -1.363 173.978 175.800 -0.766 0.000 1.136 126 F CA -0.629 57.012 58.000 -0.598 0.000 0.930 126 F CB 1.121 40.008 39.000 -0.187 0.000 1.166 126 F HN 0.437 nan 8.300 nan 0.000 0.436 127 Y N 3.717 123.829 120.300 -0.314 0.000 2.361 127 Y HA 0.667 5.217 4.550 -0.001 0.000 0.337 127 Y C 0.265 176.022 175.900 -0.238 0.000 0.965 127 Y CA -1.314 56.696 58.100 -0.150 0.000 1.091 127 Y CB 2.252 40.628 38.460 -0.140 0.000 1.182 127 Y HN 0.726 nan 8.280 nan 0.000 0.450 128 G N 1.674 110.568 108.800 0.157 0.000 2.617 128 G HA2 0.645 4.605 3.960 0.001 0.000 0.306 128 G HA3 0.645 4.605 3.960 0.001 0.000 0.306 128 G C -1.389 173.618 174.900 0.177 0.000 1.360 128 G CA -0.911 44.312 45.100 0.206 0.000 0.983 128 G HN 0.700 nan 8.290 nan 0.000 0.496 129 V N -0.234 119.688 119.914 0.014 0.000 3.040 129 V HA 0.706 4.826 4.120 0.001 0.000 0.312 129 V C 0.447 176.451 176.094 -0.151 0.000 1.115 129 V CA -1.103 61.195 62.300 -0.004 0.000 0.998 129 V CB 1.889 33.707 31.823 -0.009 0.000 1.042 129 V HN 0.832 nan 8.190 nan 0.000 0.433 130 N N 0.270 118.934 118.700 -0.059 0.000 2.776 130 N HA -0.178 4.562 4.740 0.001 0.000 0.249 130 N C -0.704 174.702 175.510 -0.174 0.000 1.111 130 N CA 0.852 53.843 53.050 -0.098 0.000 0.711 130 N CB -0.906 37.505 38.487 -0.126 0.000 1.065 130 N HN 0.778 nan 8.380 nan 0.000 0.556 131 F N 1.481 121.400 119.950 -0.052 0.000 2.445 131 F HA 0.275 4.802 4.527 0.000 0.000 0.359 131 F C -1.402 174.367 175.800 -0.053 0.000 1.101 131 F CA -1.502 56.440 58.000 -0.098 0.000 1.177 131 F CB 0.618 39.538 39.000 -0.133 0.000 1.110 131 F HN -0.080 nan 8.300 nan 0.000 0.522 132 P HA 0.047 nan 4.420 nan 0.000 0.271 132 P C 0.075 177.414 177.300 0.065 0.000 1.220 132 P CA 0.022 63.160 63.100 0.064 0.000 0.768 132 P CB 1.076 32.799 31.700 0.039 0.000 0.848 133 A N 3.790 126.640 122.820 0.049 0.000 2.024 133 A HA -0.185 4.136 4.320 0.001 0.000 0.220 133 A C 1.475 179.068 177.584 0.015 0.000 1.164 133 A CA 1.708 53.765 52.037 0.033 0.000 0.643 133 A CB -0.913 18.104 19.000 0.027 0.000 0.806 133 A HN 0.654 nan 8.150 nan 0.000 0.451 134 D N -0.523 119.886 120.400 0.016 0.000 2.340 134 D HA 0.100 4.740 4.640 0.001 0.000 0.220 134 D C 0.948 177.251 176.300 0.004 0.000 1.039 134 D CA 0.647 54.650 54.000 0.006 0.000 0.866 134 D CB -0.249 40.556 40.800 0.008 0.000 0.913 134 D HN 0.311 nan 8.370 nan 0.000 0.523 135 G N 1.901 110.708 108.800 0.012 0.000 2.528 135 G HA2 0.281 4.242 3.960 0.001 0.000 0.289 135 G HA3 0.281 4.242 3.960 0.001 0.000 0.289 135 G C -1.478 173.413 174.900 -0.016 0.000 1.192 135 G CA -1.049 44.057 45.100 0.011 0.000 0.921 135 G HN -0.164 nan 8.290 nan 0.000 0.512 136 P HA -0.107 nan 4.420 nan 0.000 0.218 136 P C 1.978 179.223 177.300 -0.092 0.000 1.148 136 P CA 0.571 63.640 63.100 -0.052 0.000 0.822 136 P CB 0.122 31.799 31.700 -0.040 0.000 0.784 137 V N 0.009 119.854 119.914 -0.115 0.000 2.270 137 V HA -0.209 3.912 4.120 0.001 0.000 0.245 137 V C 2.609 178.590 176.094 -0.189 0.000 1.043 137 V CA 1.801 63.968 62.300 -0.221 0.000 1.014 137 V CB -1.081 30.462 31.823 -0.468 0.000 0.645 137 V HN 0.035 nan 8.190 nan 0.000 0.447 138 M N -0.576 118.945 119.600 -0.131 0.000 2.394 138 M HA -0.007 4.473 4.480 0.001 0.000 0.264 138 M C 1.753 178.004 176.300 -0.081 0.000 1.073 138 M CA 1.248 56.499 55.300 -0.082 0.000 1.111 138 M CB -0.897 31.691 32.600 -0.021 0.000 1.401 138 M HN 0.252 nan 8.290 nan 0.000 0.448 139 K N 0.880 121.233 120.400 -0.077 0.000 2.444 139 K HA 0.087 4.408 4.320 0.001 0.000 0.193 139 K C 0.157 176.696 176.600 -0.102 0.000 1.024 139 K CA 0.019 56.259 56.287 -0.078 0.000 1.077 139 K CB 0.094 32.560 32.500 -0.057 0.000 0.833 139 K HN 0.362 nan 8.250 nan 0.000 0.517 140 K N 0.557 120.881 120.400 -0.128 0.000 3.150 140 K HA -0.144 4.176 4.320 0.001 0.000 0.267 140 K C 0.096 176.619 176.600 -0.128 0.000 1.028 140 K CA 0.441 56.636 56.287 -0.153 0.000 0.753 140 K CB -0.888 31.506 32.500 -0.176 0.000 1.288 140 K HN 0.072 nan 8.250 nan 0.000 0.473 141 M N 0.531 120.065 119.600 -0.110 0.000 2.655 141 M HA 0.018 4.499 4.480 0.001 0.000 0.311 141 M C 0.687 176.930 176.300 -0.096 0.000 1.229 141 M CA 0.428 55.674 55.300 -0.090 0.000 0.972 141 M CB 0.022 32.582 32.600 -0.066 0.000 1.366 141 M HN 0.300 nan 8.290 nan 0.000 0.500 142 T N -3.003 111.476 114.554 -0.125 0.000 2.952 142 T HA 0.542 4.892 4.350 0.001 0.000 0.286 142 T C -0.373 174.245 174.700 -0.137 0.000 1.024 142 T CA -0.507 61.507 62.100 -0.144 0.000 1.029 142 T CB 2.636 71.384 68.868 -0.200 0.000 1.094 142 T HN 0.070 nan 8.240 nan 0.000 0.515 143 D N 0.923 121.242 120.400 -0.134 0.000 2.849 143 D HA 0.270 4.911 4.640 0.001 0.000 0.314 143 D C -0.310 175.942 176.300 -0.081 0.000 1.210 143 D CA 0.012 53.956 54.000 -0.093 0.000 0.756 143 D CB -0.602 40.161 40.800 -0.062 0.000 1.222 143 D HN 0.788 nan 8.370 nan 0.000 0.521 144 N N 0.283 118.918 118.700 -0.109 0.000 5.131 144 N HA -0.215 4.525 4.740 0.001 0.000 0.362 144 N C -1.189 174.271 175.510 -0.083 0.000 1.524 144 N CA 0.351 53.376 53.050 -0.041 0.000 2.717 144 N CB -0.177 38.353 38.487 0.071 0.000 0.499 144 N HN 0.219 nan 8.380 nan 0.000 0.748 145 W N 1.197 122.553 121.300 0.094 0.000 2.313 145 W HA 0.382 5.042 4.660 0.000 0.000 0.328 145 W C 1.161 177.721 176.519 0.068 0.000 1.197 145 W CA -0.324 57.074 57.345 0.088 0.000 1.235 145 W CB 0.388 29.895 29.460 0.079 0.000 1.158 145 W HN 0.433 nan 8.180 nan 0.000 0.578 146 E N 2.835 123.217 120.200 0.303 0.000 2.383 146 E HA 0.132 4.482 4.350 0.001 0.000 0.264 146 E C -1.918 174.783 176.600 0.169 0.000 1.050 146 E CA -1.645 54.869 56.400 0.191 0.000 0.896 146 E CB 0.519 30.314 29.700 0.157 0.000 0.982 146 E HN 0.023 nan 8.360 nan 0.000 0.424 147 P HA -0.011 nan 4.420 nan 0.000 0.268 147 P C -1.219 176.117 177.300 0.059 0.000 1.208 147 P CA 0.085 63.234 63.100 0.082 0.000 0.777 147 P CB 0.877 32.609 31.700 0.053 0.000 0.875 148 S N 0.616 116.347 115.700 0.050 0.000 2.685 148 S HA 0.607 5.077 4.470 0.001 0.000 0.282 148 S C -1.321 173.301 174.600 0.036 0.000 1.159 148 S CA -0.769 57.445 58.200 0.023 0.000 0.833 148 S CB 1.310 64.481 63.200 -0.048 0.000 1.151 148 S HN 0.567 nan 8.310 nan 0.000 0.485 149 C N 1.540 120.840 119.300 -0.001 0.000 2.356 149 C HA 0.632 5.092 4.460 0.001 0.000 0.324 149 C C -0.234 174.793 174.990 0.063 0.000 1.167 149 C CA -0.229 58.778 59.018 -0.018 0.000 1.420 149 C CB -0.477 27.141 27.740 -0.204 0.000 2.036 149 C HN 1.011 nan 8.230 nan 0.000 0.435 150 E N 4.427 124.733 120.200 0.177 0.000 2.227 150 E HA 0.266 4.617 4.350 0.001 0.000 0.282 150 E C -0.522 176.255 176.600 0.297 0.000 1.015 150 E CA -0.310 56.206 56.400 0.193 0.000 0.823 150 E CB 0.782 30.631 29.700 0.247 0.000 1.081 150 E HN 0.733 nan 8.360 nan 0.000 0.396 151 K N 5.669 126.223 120.400 0.257 0.000 2.227 151 K HA 0.232 4.552 4.320 0.001 0.000 0.280 151 K C -0.620 176.021 176.600 0.070 0.000 1.041 151 K CA -0.615 55.800 56.287 0.214 0.000 0.905 151 K CB 0.606 33.191 32.500 0.141 0.000 1.068 151 K HN 0.474 nan 8.250 nan 0.000 0.470 152 I N 6.432 126.966 120.570 -0.061 0.000 2.336 152 I HA 0.319 4.489 4.170 0.001 0.000 0.292 152 I C -0.103 175.951 176.117 -0.104 0.000 0.991 152 I CA -0.695 60.514 61.300 -0.152 0.000 1.227 152 I CB 1.051 38.766 38.000 -0.475 0.000 1.366 152 I HN 0.591 nan 8.210 nan 0.000 0.466 153 I N 8.224 128.780 120.570 -0.022 0.000 2.447 153 I HA 0.333 4.504 4.170 0.001 0.000 0.287 153 I C -2.328 173.788 176.117 -0.002 0.000 1.023 153 I CA -1.782 59.527 61.300 0.014 0.000 1.083 153 I CB 2.655 40.647 38.000 -0.013 0.000 1.245 153 I HN 0.307 nan 8.210 nan 0.000 0.434 154 P HA 0.155 nan 4.420 nan 0.000 0.278 154 P C -0.722 176.572 177.300 -0.009 0.000 1.238 154 P CA -0.275 62.810 63.100 -0.025 0.000 0.794 154 P CB 1.604 33.307 31.700 0.005 0.000 0.955 155 V N 5.223 125.126 119.914 -0.020 0.000 2.257 155 V HA 0.151 4.272 4.120 0.001 0.000 0.269 155 V C -1.477 174.623 176.094 0.010 0.000 1.040 155 V CA -1.402 60.898 62.300 0.000 0.000 0.813 155 V CB 0.822 32.648 31.823 0.004 0.000 1.065 155 V HN 0.465 nan 8.190 nan 0.000 0.457 156 P HA -0.074 nan 4.420 nan 0.000 0.217 156 P C 1.470 178.784 177.300 0.024 0.000 1.150 156 P CA 0.851 63.963 63.100 0.021 0.000 0.832 156 P CB 0.220 31.933 31.700 0.021 0.000 0.787 157 K N -0.267 120.146 120.400 0.020 0.000 2.442 157 K HA -0.094 4.226 4.320 0.001 0.000 0.198 157 K C 1.579 178.195 176.600 0.027 0.000 1.044 157 K CA 1.150 57.450 56.287 0.021 0.000 0.948 157 K CB -0.341 32.168 32.500 0.016 0.000 0.762 157 K HN 0.436 nan 8.250 nan 0.000 0.472 158 Q N -1.580 118.240 119.800 0.033 0.000 2.211 158 Q HA 0.188 4.528 4.340 0.001 0.000 0.242 158 Q C 0.551 176.590 176.000 0.066 0.000 0.825 158 Q CA 0.345 56.173 55.803 0.043 0.000 0.951 158 Q CB 1.103 29.865 28.738 0.039 0.000 1.130 158 Q HN 0.292 nan 8.270 nan 0.000 0.496 159 G N 2.586 111.428 108.800 0.071 0.000 2.176 159 G HA2 -0.263 3.698 3.960 0.001 0.000 0.252 159 G HA3 -0.263 3.698 3.960 0.001 0.000 0.252 159 G C 0.132 175.152 174.900 0.200 0.000 1.024 159 G CA 0.821 45.997 45.100 0.126 0.000 0.755 159 G HN 0.484 nan 8.290 nan 0.000 0.507 160 I N -3.123 117.497 120.570 0.082 0.000 3.002 160 I HA 0.886 5.056 4.170 0.001 0.000 0.310 160 I C -0.066 175.956 176.117 -0.158 0.000 1.087 160 I CA -1.855 59.459 61.300 0.023 0.000 1.017 160 I CB 1.933 39.989 38.000 0.093 0.000 1.226 160 I HN -0.072 nan 8.210 nan 0.000 0.443 161 L N 2.438 123.533 121.223 -0.212 0.000 2.333 161 L HA 0.624 4.964 4.340 0.001 0.000 0.269 161 L C -0.411 176.523 176.870 0.107 0.000 1.010 161 L CA -1.023 53.738 54.840 -0.131 0.000 0.818 161 L CB 1.800 43.679 42.059 -0.300 0.000 1.306 161 L HN 0.541 nan 8.230 nan 0.000 0.430 162 K N 1.066 121.526 120.400 0.099 0.000 2.203 162 K HA 0.648 4.968 4.320 0.001 0.000 0.251 162 K C -0.309 176.412 176.600 0.201 0.000 0.944 162 K CA -0.507 55.846 56.287 0.111 0.000 0.829 162 K CB 2.242 34.762 32.500 0.034 0.000 1.125 162 K HN 0.785 nan 8.250 nan 0.000 0.430 163 G N 0.728 109.655 108.800 0.212 0.000 2.452 163 G HA2 0.365 4.325 3.960 0.001 0.000 0.324 163 G HA3 0.365 4.325 3.960 0.001 0.000 0.324 163 G C -1.323 173.628 174.900 0.084 0.000 1.214 163 G CA -0.217 45.028 45.100 0.242 0.000 0.947 163 G HN 0.439 nan 8.290 nan 0.000 0.478 164 D N 0.655 121.096 120.400 0.068 0.000 2.473 164 D HA 0.423 5.064 4.640 0.001 0.000 0.253 164 D C -1.304 175.002 176.300 0.010 0.000 1.233 164 D CA -0.379 53.633 54.000 0.020 0.000 0.908 164 D CB 1.733 42.536 40.800 0.006 0.000 1.170 164 D HN 0.304 nan 8.370 nan 0.000 0.558 165 V N 3.041 122.924 119.914 -0.052 0.000 2.623 165 V HA 0.512 4.633 4.120 0.001 0.000 0.304 165 V C -0.922 175.019 176.094 -0.255 0.000 1.054 165 V CA -0.601 61.616 62.300 -0.139 0.000 0.882 165 V CB 2.023 33.728 31.823 -0.197 0.000 1.002 165 V HN 0.537 nan 8.190 nan 0.000 0.424 166 S N 8.526 124.103 115.700 -0.206 0.000 2.400 166 S HA 0.534 5.004 4.470 0.001 0.000 0.295 166 S C -0.181 174.200 174.600 -0.365 0.000 1.113 166 S CA -0.627 57.414 58.200 -0.265 0.000 1.064 166 S CB -0.076 63.041 63.200 -0.138 0.000 0.990 166 S HN 0.654 nan 8.310 nan 0.000 0.502 167 M N 4.409 123.671 119.600 -0.562 0.000 2.478 167 M HA 0.398 4.878 4.480 0.001 0.000 0.327 167 M C -1.345 174.740 176.300 -0.357 0.000 1.187 167 M CA -0.352 54.662 55.300 -0.477 0.000 1.022 167 M CB 1.260 33.279 32.600 -0.969 0.000 1.629 167 M HN 0.621 nan 8.290 nan 0.000 0.461 168 Y N 1.688 122.111 120.300 0.204 0.000 2.327 168 Y HA 0.386 4.937 4.550 0.001 0.000 0.325 168 Y C -0.540 175.484 175.900 0.206 0.000 0.999 168 Y CA -0.902 57.312 58.100 0.189 0.000 1.195 168 Y CB 1.475 39.986 38.460 0.084 0.000 1.132 168 Y HN 0.446 nan 8.280 nan 0.000 0.455 169 L N 5.398 126.661 121.223 0.067 0.000 2.278 169 L HA 0.431 4.772 4.340 0.001 0.000 0.287 169 L C -0.757 176.038 176.870 -0.125 0.000 1.072 169 L CA -0.312 54.284 54.840 -0.407 0.000 0.819 169 L CB 0.008 41.605 42.059 -0.769 0.000 1.176 169 L HN 0.535 nan 8.230 nan 0.000 0.435 170 L N 5.753 126.914 121.223 -0.103 0.000 2.417 170 L HA 0.325 4.666 4.340 0.001 0.000 0.268 170 L C -0.177 176.647 176.870 -0.075 0.000 1.158 170 L CA -0.233 54.582 54.840 -0.042 0.000 0.819 170 L CB 0.480 42.529 42.059 -0.017 0.000 1.112 170 L HN 0.500 nan 8.230 nan 0.000 0.458 171 L N 2.179 123.377 121.223 -0.042 0.000 2.334 171 L HA 0.368 4.708 4.340 0.001 0.000 0.273 171 L C 1.046 177.891 176.870 -0.041 0.000 1.013 171 L CA -0.815 53.997 54.840 -0.048 0.000 0.816 171 L CB 1.800 43.843 42.059 -0.026 0.000 1.278 171 L HN 0.575 nan 8.230 nan 0.000 0.431 172 K N 0.706 121.077 120.400 -0.048 0.000 2.152 172 K HA -0.176 4.145 4.320 0.001 0.000 0.206 172 K C 0.947 177.529 176.600 -0.030 0.000 1.048 172 K CA 1.720 57.982 56.287 -0.041 0.000 0.933 172 K CB -0.094 32.377 32.500 -0.048 0.000 0.721 172 K HN 0.728 nan 8.250 nan 0.000 0.447 173 D N -0.720 119.665 120.400 -0.026 0.000 2.338 173 D HA -0.007 4.634 4.640 0.001 0.000 0.239 173 D C 1.043 177.335 176.300 -0.014 0.000 1.095 173 D CA 0.820 54.809 54.000 -0.018 0.000 0.888 173 D CB 0.062 40.853 40.800 -0.015 0.000 0.899 173 D HN 0.310 nan 8.370 nan 0.000 0.525 174 G N -1.280 107.511 108.800 -0.015 0.000 2.217 174 G HA2 -0.193 3.768 3.960 0.001 0.000 0.246 174 G HA3 -0.193 3.768 3.960 0.001 0.000 0.246 174 G C 0.700 175.595 174.900 -0.007 0.000 0.990 174 G CA 0.125 45.218 45.100 -0.012 0.000 0.627 174 G HN 0.823 nan 8.290 nan 0.000 0.522 175 G N -0.163 108.636 108.800 -0.002 0.000 2.535 175 G HA2 0.719 4.680 3.960 0.001 0.000 0.282 175 G HA3 0.719 4.680 3.960 0.001 0.000 0.282 175 G C 0.105 175.019 174.900 0.023 0.000 1.350 175 G CA 0.035 45.141 45.100 0.011 0.000 1.039 175 G HN 1.188 nan 8.290 nan 0.000 0.509 176 R N -1.698 118.835 120.500 0.056 0.000 2.643 176 R HA 0.573 4.913 4.340 0.001 0.000 0.269 176 R C -2.252 174.145 176.300 0.162 0.000 1.037 176 R CA -0.974 55.193 56.100 0.110 0.000 0.894 176 R CB 1.593 31.972 30.300 0.132 0.000 1.238 176 R HN 0.452 nan 8.270 nan 0.000 0.459 177 L N 2.208 123.538 121.223 0.178 0.000 2.319 177 L HA 0.486 4.826 4.340 0.001 0.000 0.281 177 L C -0.276 176.706 176.870 0.186 0.000 1.005 177 L CA -0.707 54.248 54.840 0.193 0.000 0.828 177 L CB 1.534 43.703 42.059 0.184 0.000 1.227 177 L HN 0.766 nan 8.230 nan 0.000 0.415 178 R N 3.920 124.485 120.500 0.108 0.000 2.490 178 R HA 0.537 4.877 4.340 0.001 0.000 0.280 178 R C -1.237 175.012 176.300 -0.084 0.000 1.077 178 R CA -0.078 55.916 56.100 -0.178 0.000 1.065 178 R CB 0.759 30.927 30.300 -0.220 0.000 1.003 178 R HN 0.776 nan 8.270 nan 0.000 0.470 179 C N 4.213 123.380 119.300 -0.222 0.000 2.551 179 C HA 0.313 4.773 4.460 0.001 0.000 0.332 179 C C -1.227 173.617 174.990 -0.243 0.000 1.139 179 C CA -0.673 58.192 59.018 -0.255 0.000 1.328 179 C CB 1.450 28.998 27.740 -0.321 0.000 1.903 179 C HN 0.904 nan 8.230 nan 0.000 0.459 180 Q N 4.108 123.824 119.800 -0.140 0.000 2.322 180 Q HA 0.560 4.900 4.340 0.001 0.000 0.256 180 Q C -1.413 174.619 176.000 0.054 0.000 0.960 180 Q CA 0.050 55.797 55.803 -0.093 0.000 0.934 180 Q CB 0.283 28.980 28.738 -0.067 0.000 1.200 180 Q HN 0.574 nan 8.270 nan 0.000 0.435 181 F N 3.012 122.760 119.950 -0.338 0.000 2.405 181 F HA 0.395 4.923 4.527 0.002 0.000 0.355 181 F C -0.060 175.578 175.800 -0.270 0.000 1.121 181 F CA -1.031 56.707 58.000 -0.437 0.000 1.112 181 F CB 1.218 39.876 39.000 -0.571 0.000 1.126 181 F HN 0.456 nan 8.300 nan 0.000 0.481 182 D N 2.623 122.985 120.400 -0.062 0.000 2.492 182 D HA 0.344 4.985 4.640 0.001 0.000 0.248 182 D C -0.526 175.717 176.300 -0.094 0.000 1.101 182 D CA -0.122 53.846 54.000 -0.053 0.000 0.840 182 D CB 2.275 43.056 40.800 -0.032 0.000 1.209 182 D HN 0.346 nan 8.370 nan 0.000 0.524 183 T N 0.549 115.028 114.554 -0.124 0.000 2.908 183 T HA 0.479 4.829 4.350 0.001 0.000 0.290 183 T C -0.041 174.501 174.700 -0.264 0.000 1.034 183 T CA -0.661 61.287 62.100 -0.253 0.000 1.010 183 T CB 2.203 70.762 68.868 -0.515 0.000 1.068 183 T HN -0.006 nan 8.240 nan 0.000 0.481 184 V N 2.699 122.479 119.914 -0.224 0.000 2.409 184 V HA 0.422 4.543 4.120 0.001 0.000 0.291 184 V C -1.392 174.657 176.094 -0.075 0.000 1.020 184 V CA -0.929 61.308 62.300 -0.105 0.000 0.848 184 V CB 0.762 32.591 31.823 0.010 0.000 0.990 184 V HN 0.829 nan 8.190 nan 0.000 0.430 185 Y N 3.443 123.904 120.300 0.269 0.000 2.331 185 Y HA 0.597 5.147 4.550 0.001 0.000 0.338 185 Y C 0.385 176.515 175.900 0.384 0.000 0.976 185 Y CA -0.699 57.673 58.100 0.454 0.000 1.137 185 Y CB 1.594 40.320 38.460 0.445 0.000 1.172 185 Y HN 0.464 nan 8.280 nan 0.000 0.478 186 K N 2.747 123.544 120.400 0.661 0.000 2.604 186 K HA 0.658 4.978 4.320 0.001 0.000 0.247 186 K C -0.656 176.243 176.600 0.499 0.000 0.956 186 K CA -0.718 55.866 56.287 0.495 0.000 0.896 186 K CB 1.805 34.481 32.500 0.294 0.000 1.131 186 K HN 0.745 nan 8.250 nan 0.000 0.440 187 A N 2.514 125.564 122.820 0.383 0.000 2.483 187 A HA 0.049 4.370 4.320 0.001 0.000 0.238 187 A C 0.743 178.387 177.584 0.100 0.000 1.070 187 A CA 0.085 52.167 52.037 0.076 0.000 0.770 187 A CB 0.283 19.040 19.000 -0.405 0.000 1.008 187 A HN 0.827 nan 8.150 nan 0.000 0.497 188 K N 0.510 120.957 120.400 0.079 0.000 2.283 188 K HA 0.003 4.323 4.320 0.001 0.000 0.202 188 K C 0.162 176.778 176.600 0.027 0.000 1.048 188 K CA 1.061 57.382 56.287 0.056 0.000 0.948 188 K CB 0.068 32.595 32.500 0.045 0.000 0.742 188 K HN 0.442 nan 8.250 nan 0.000 0.458 189 S N 0.950 116.649 115.700 -0.002 0.000 2.530 189 S HA 0.225 4.696 4.470 0.001 0.000 0.322 189 S C -0.556 174.025 174.600 -0.031 0.000 1.085 189 S CA -0.689 57.503 58.200 -0.012 0.000 1.096 189 S CB 1.568 64.754 63.200 -0.023 0.000 0.988 189 S HN -0.128 nan 8.310 nan 0.000 0.466 190 V N 7.681 127.599 119.914 0.007 0.000 2.458 190 V HA 0.124 4.244 4.120 0.001 0.000 0.287 190 V C -1.466 174.627 176.094 -0.002 0.000 1.009 190 V CA -0.774 61.543 62.300 0.028 0.000 1.091 190 V CB -0.219 31.635 31.823 0.052 0.000 0.960 190 V HN 0.659 nan 8.190 nan 0.000 0.476 191 P HA 0.382 nan 4.420 nan 0.000 0.281 191 P C 0.359 177.659 177.300 0.001 0.000 1.249 191 P CA -0.705 62.368 63.100 -0.044 0.000 0.810 191 P CB 1.250 32.878 31.700 -0.120 0.000 1.008 192 R N 0.801 121.297 120.500 -0.007 0.000 2.115 192 R HA 0.030 4.370 4.340 0.001 0.000 0.226 192 R C 0.480 176.782 176.300 0.004 0.000 1.100 192 R CA 0.872 56.974 56.100 0.003 0.000 0.980 192 R CB -0.141 30.158 30.300 -0.001 0.000 0.875 192 R HN 0.494 nan 8.270 nan 0.000 0.445 193 K N 1.265 121.660 120.400 -0.008 0.000 2.248 193 K HA 0.281 4.601 4.320 0.001 0.000 0.281 193 K C -0.208 176.398 176.600 0.010 0.000 1.054 193 K CA -0.041 56.240 56.287 -0.009 0.000 0.903 193 K CB 1.173 33.656 32.500 -0.028 0.000 1.077 193 K HN -0.148 nan 8.250 nan 0.000 0.474 194 M N 3.856 123.469 119.600 0.022 0.000 2.465 194 M HA 0.400 4.881 4.480 0.001 0.000 0.316 194 M C -2.383 173.924 176.300 0.010 0.000 1.121 194 M CA -2.620 52.708 55.300 0.046 0.000 0.934 194 M CB 1.516 34.141 32.600 0.042 0.000 1.692 194 M HN 0.430 nan 8.290 nan 0.000 0.444 195 P HA 0.227 nan 4.420 nan 0.000 0.276 195 P C -0.837 176.485 177.300 0.037 0.000 1.252 195 P CA -0.281 62.825 63.100 0.010 0.000 0.802 195 P CB 0.817 32.562 31.700 0.074 0.000 1.035 196 D N 0.076 120.483 120.400 0.013 0.000 2.377 196 D HA 0.058 4.698 4.640 0.001 0.000 0.245 196 D C 0.353 176.707 176.300 0.090 0.000 1.196 196 D CA -0.035 53.969 54.000 0.007 0.000 0.962 196 D CB 0.313 41.040 40.800 -0.122 0.000 1.127 196 D HN 0.465 nan 8.370 nan 0.000 0.471 197 W N 2.091 123.392 121.300 0.002 0.000 2.231 197 W HA 0.119 4.779 4.660 0.000 0.000 0.341 197 W C -0.313 176.174 176.519 -0.053 0.000 1.298 197 W CA -0.133 57.163 57.345 -0.082 0.000 1.266 197 W CB -0.194 29.178 29.460 -0.148 0.000 1.172 197 W HN 0.442 nan 8.180 nan 0.000 0.568 198 H N 0.692 119.744 119.070 -0.031 0.000 2.928 198 H HA 0.562 5.118 4.556 0.001 0.000 0.285 198 H C -1.913 173.340 175.328 -0.124 0.000 1.438 198 H CA -1.353 54.494 56.048 -0.334 0.000 1.176 198 H CB 0.761 30.388 29.762 -0.225 0.000 1.864 198 H HN 0.457 nan 8.280 nan 0.000 0.567 199 F N 0.082 120.152 119.950 0.200 0.000 2.470 199 F HA 0.591 5.118 4.527 0.001 0.000 0.329 199 F C 0.264 176.086 175.800 0.035 0.000 1.072 199 F CA -0.961 57.106 58.000 0.113 0.000 0.989 199 F CB 1.992 41.058 39.000 0.110 0.000 1.193 199 F HN 0.183 nan 8.300 nan 0.000 0.481 200 I N 2.160 122.840 120.570 0.183 0.000 2.466 200 I HA 0.259 4.429 4.170 0.001 0.000 0.289 200 I C -0.850 175.166 176.117 -0.169 0.000 1.026 200 I CA -0.703 60.547 61.300 -0.082 0.000 1.078 200 I CB 1.896 39.773 38.000 -0.205 0.000 1.249 200 I HN 0.515 nan 8.210 nan 0.000 0.429 201 Q N 5.336 124.993 119.800 -0.239 0.000 2.230 201 Q HA 0.512 4.852 4.340 0.001 0.000 0.253 201 Q C -1.055 174.766 176.000 -0.298 0.000 0.919 201 Q CA -0.627 55.068 55.803 -0.181 0.000 0.908 201 Q CB 2.134 30.795 28.738 -0.128 0.000 1.245 201 Q HN 0.553 nan 8.270 nan 0.000 0.437 202 H N 0.973 120.002 119.070 -0.069 0.000 2.768 202 H HA 0.471 5.027 4.556 0.001 0.000 0.371 202 H C -0.994 174.322 175.328 -0.021 0.000 1.151 202 H CA -0.766 55.254 56.048 -0.047 0.000 1.165 202 H CB 2.523 32.260 29.762 -0.043 0.000 1.722 202 H HN 0.424 nan 8.280 nan 0.000 0.543 203 K N 2.988 123.479 120.400 0.151 0.000 2.535 203 K HA 0.402 4.723 4.320 0.001 0.000 0.250 203 K C -1.717 174.979 176.600 0.160 0.000 0.948 203 K CA -0.496 55.872 56.287 0.135 0.000 0.796 203 K CB 1.607 34.169 32.500 0.104 0.000 1.216 203 K HN 0.445 nan 8.250 nan 0.000 0.432 204 L N 2.779 124.100 121.223 0.163 0.000 2.331 204 L HA 0.584 4.925 4.340 0.001 0.000 0.275 204 L C -0.009 176.961 176.870 0.166 0.000 1.022 204 L CA -0.734 54.209 54.840 0.172 0.000 0.812 204 L CB 2.107 44.295 42.059 0.216 0.000 1.257 204 L HN 0.869 nan 8.230 nan 0.000 0.435 205 T N -0.487 114.156 114.554 0.147 0.000 2.906 205 T HA 0.643 4.994 4.350 0.001 0.000 0.295 205 T C -0.733 174.059 174.700 0.154 0.000 1.061 205 T CA -0.933 61.253 62.100 0.143 0.000 1.000 205 T CB 2.471 71.415 68.868 0.127 0.000 1.103 205 T HN 0.531 nan 8.240 nan 0.000 0.486 206 R N 1.207 121.801 120.500 0.158 0.000 2.548 206 R HA 0.424 4.765 4.340 0.001 0.000 0.280 206 R C -1.751 174.638 176.300 0.149 0.000 1.061 206 R CA -0.372 55.838 56.100 0.185 0.000 0.915 206 R CB 2.171 32.573 30.300 0.169 0.000 1.210 206 R HN 1.023 nan 8.270 nan 0.000 0.442 207 E N 2.994 123.313 120.200 0.197 0.000 2.274 207 E HA 0.136 4.487 4.350 0.001 0.000 0.269 207 E C -1.572 175.130 176.600 0.171 0.000 0.891 207 E CA -0.620 55.864 56.400 0.141 0.000 0.784 207 E CB 1.634 31.412 29.700 0.131 0.000 1.225 207 E HN 0.579 nan 8.360 nan 0.000 0.412 208 D N 2.965 123.413 120.400 0.080 0.000 2.382 208 D HA 0.096 4.737 4.640 0.001 0.000 0.245 208 D C -0.127 176.230 176.300 0.094 0.000 1.120 208 D CA 0.171 54.225 54.000 0.089 0.000 0.890 208 D CB 0.694 41.477 40.800 -0.029 0.000 1.201 208 D HN 0.410 nan 8.370 nan 0.000 0.433 209 R N 2.141 122.715 120.500 0.123 0.000 2.698 209 R HA 0.210 4.550 4.340 0.001 0.000 0.422 209 R C -0.565 175.769 176.300 0.056 0.000 1.073 209 R CA -0.494 55.648 56.100 0.070 0.000 1.054 209 R CB 0.794 31.132 30.300 0.063 0.000 1.373 209 R HN 0.271 nan 8.270 nan 0.000 0.593 210 S N 1.520 117.250 115.700 0.051 0.000 2.565 210 S HA 0.088 4.558 4.470 0.001 0.000 0.276 210 S C 0.122 174.729 174.600 0.013 0.000 1.326 210 S CA -0.283 57.940 58.200 0.037 0.000 1.045 210 S CB 0.911 64.124 63.200 0.021 0.000 0.918 210 S HN 0.378 nan 8.310 nan 0.000 0.505 211 D N 1.049 121.455 120.400 0.010 0.000 2.726 211 D HA 0.664 5.304 4.640 0.001 0.000 0.241 211 D C 1.003 177.303 176.300 -0.001 0.000 1.150 211 D CA -0.418 53.583 54.000 0.002 0.000 1.089 211 D CB -0.200 40.600 40.800 0.001 0.000 1.260 211 D HN 0.357 nan 8.370 nan 0.000 0.637 212 A N -0.738 122.080 122.820 -0.002 0.000 1.897 212 A HA -0.048 4.272 4.320 0.001 0.000 0.215 212 A C 1.937 179.521 177.584 0.001 0.000 1.181 212 A CA 0.998 53.033 52.037 -0.003 0.000 0.620 212 A CB -0.595 18.403 19.000 -0.003 0.000 0.821 212 A HN 0.337 nan 8.150 nan 0.000 0.443 213 K N -0.168 120.234 120.400 0.004 0.000 2.167 213 K HA 0.064 4.384 4.320 0.001 0.000 0.203 213 K C -0.358 176.249 176.600 0.012 0.000 1.052 213 K CA 0.557 56.848 56.287 0.007 0.000 0.956 213 K CB -0.053 32.451 32.500 0.007 0.000 0.735 213 K HN 0.448 nan 8.250 nan 0.000 0.451 214 N N 0.501 119.209 118.700 0.013 0.000 2.371 214 N HA 0.035 4.775 4.740 0.001 0.000 0.280 214 N C -1.319 174.209 175.510 0.032 0.000 1.084 214 N CA -0.406 52.657 53.050 0.022 0.000 0.892 214 N CB 2.134 40.631 38.487 0.017 0.000 1.653 214 N HN -0.022 nan 8.380 nan 0.000 0.480 215 Q N 1.692 121.521 119.800 0.048 0.000 2.288 215 Q HA 0.291 4.632 4.340 0.001 0.000 0.258 215 Q C -1.110 174.981 176.000 0.152 0.000 0.957 215 Q CA 0.262 56.119 55.803 0.089 0.000 0.919 215 Q CB 0.601 29.385 28.738 0.077 0.000 1.185 215 Q HN 0.360 nan 8.270 nan 0.000 0.408 216 K N 3.973 124.497 120.400 0.206 0.000 2.542 216 K HA 0.472 4.793 4.320 0.001 0.000 0.259 216 K C -1.740 175.060 176.600 0.333 0.000 0.932 216 K CA -0.662 55.717 56.287 0.153 0.000 0.820 216 K CB 1.546 34.069 32.500 0.038 0.000 1.345 216 K HN 0.726 nan 8.250 nan 0.000 0.432 217 W N 0.015 121.275 121.300 -0.068 0.000 3.042 217 W HA 0.535 5.196 4.660 0.001 0.000 0.342 217 W C -1.352 175.156 176.519 -0.018 0.000 1.240 217 W CA -1.022 56.300 57.345 -0.039 0.000 1.166 217 W CB 0.654 30.084 29.460 -0.051 0.000 1.469 217 W HN 0.568 nan 8.180 nan 0.000 0.579 218 H N 1.523 120.665 119.070 0.120 0.000 2.489 218 H HA 0.665 5.221 4.556 0.001 0.000 0.343 218 H C -1.462 173.909 175.328 0.071 0.000 1.086 218 H CA -0.757 55.280 56.048 -0.017 0.000 1.198 218 H CB 1.471 31.237 29.762 0.006 0.000 1.490 218 H HN 0.616 nan 8.280 nan 0.000 0.504 219 L N 4.626 125.596 121.223 -0.421 0.000 2.386 219 L HA 0.521 4.861 4.340 0.001 0.000 0.271 219 L C -0.672 175.994 176.870 -0.339 0.000 0.993 219 L CA -0.584 54.133 54.840 -0.204 0.000 0.819 219 L CB 2.002 43.973 42.059 -0.147 0.000 1.294 219 L HN 0.900 nan 8.230 nan 0.000 0.414 220 T N -0.089 114.393 114.554 -0.120 0.000 2.907 220 T HA 0.560 4.911 4.350 0.001 0.000 0.292 220 T C -0.856 173.860 174.700 0.027 0.000 1.043 220 T CA -0.719 61.336 62.100 -0.076 0.000 1.003 220 T CB 2.484 71.351 68.868 -0.002 0.000 1.084 220 T HN 0.659 nan 8.240 nan 0.000 0.483 221 E N 0.382 120.605 120.200 0.040 0.000 2.266 221 E HA 0.323 4.673 4.350 0.001 0.000 0.268 221 E C -1.660 175.052 176.600 0.187 0.000 0.879 221 E CA -0.815 55.657 56.400 0.121 0.000 0.762 221 E CB 1.883 31.659 29.700 0.127 0.000 1.199 221 E HN 0.869 nan 8.360 nan 0.000 0.422 222 H N 1.679 120.796 119.070 0.080 0.000 2.609 222 H HA 0.699 5.255 4.556 0.001 0.000 0.344 222 H C -1.799 173.554 175.328 0.042 0.000 1.040 222 H CA -0.723 55.365 56.048 0.066 0.000 1.216 222 H CB 1.590 31.384 29.762 0.053 0.000 1.529 222 H HN 0.512 nan 8.280 nan 0.000 0.519 223 A N 6.282 129.145 122.820 0.072 0.000 2.398 223 A HA 0.580 4.900 4.320 0.001 0.000 0.301 223 A C -1.359 176.112 177.584 -0.189 0.000 1.041 223 A CA -0.600 51.342 52.037 -0.159 0.000 0.711 223 A CB 1.112 20.019 19.000 -0.154 0.000 1.240 223 A HN 0.658 nan 8.150 nan 0.000 0.420 224 I N 1.808 122.206 120.570 -0.287 0.000 2.534 224 I HA 0.542 4.712 4.170 0.001 0.000 0.288 224 I C 0.441 176.397 176.117 -0.268 0.000 1.077 224 I CA -0.640 60.519 61.300 -0.235 0.000 1.051 224 I CB 2.096 39.975 38.000 -0.202 0.000 1.234 224 I HN 0.771 nan 8.210 nan 0.000 0.425 225 A N 4.643 127.236 122.820 -0.378 0.000 2.340 225 A HA 0.862 5.182 4.320 0.001 0.000 0.268 225 A C 0.007 177.464 177.584 -0.212 0.000 1.100 225 A CA -0.106 51.694 52.037 -0.394 0.000 0.803 225 A CB 0.730 19.091 19.000 -1.066 0.000 1.043 225 A HN 0.833 nan 8.150 nan 0.000 0.488 226 S N 0.100 115.769 115.700 -0.051 0.000 2.587 226 S HA 0.735 5.206 4.470 0.001 0.000 0.269 226 S C -0.040 174.579 174.600 0.031 0.000 1.154 226 S CA -0.258 57.934 58.200 -0.013 0.000 0.824 226 S CB 0.682 63.897 63.200 0.026 0.000 1.118 226 S HN 1.725 nan 8.310 nan 0.000 0.462 227 G N 0.389 109.160 108.800 -0.047 0.000 2.537 227 G HA2 0.556 4.517 3.960 0.001 0.000 0.297 227 G HA3 0.556 4.517 3.960 0.001 0.000 0.297 227 G C -0.056 174.844 174.900 -0.000 0.000 1.310 227 G CA -0.317 44.670 45.100 -0.188 0.000 1.027 227 G HN 1.191 nan 8.290 nan 0.000 0.505 228 S N -1.190 114.460 115.700 -0.082 0.000 2.560 228 S HA 0.299 4.769 4.470 0.001 0.000 0.284 228 S C 1.538 176.234 174.600 0.160 0.000 1.327 228 S CA 0.279 58.621 58.200 0.237 0.000 1.055 228 S CB 0.795 64.151 63.200 0.261 0.000 0.868 228 S HN 1.138 nan 8.310 nan 0.000 0.506 229 A N 4.886 127.819 122.820 0.188 0.000 2.235 229 A HA 0.267 4.588 4.320 0.001 0.000 0.208 229 A C 0.307 177.941 177.584 0.083 0.000 1.172 229 A CA 0.220 52.317 52.037 0.101 0.000 0.786 229 A CB -0.260 18.786 19.000 0.077 0.000 0.804 229 A HN 0.616 nan 8.150 nan 0.000 0.479 230 L N 0.814 122.102 121.223 0.107 0.000 2.289 230 L HA 0.462 4.803 4.340 0.001 0.000 0.285 230 L C -1.944 174.964 176.870 0.064 0.000 1.049 230 L CA -1.959 52.930 54.840 0.083 0.000 0.804 230 L CB 0.058 42.175 42.059 0.098 0.000 1.195 230 L HN 0.096 nan 8.230 nan 0.000 0.428 231 P HA 0.000 nan 4.420 nan 0.000 0.216 231 P CA 0.000 63.118 63.100 0.030 0.000 0.800 231 P CB 0.000 31.713 31.700 0.022 0.000 0.726