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 1z85_1_B DATA FIRST_RESID 2 DATA SEQUENCE PHLFYGTAQN GEVIFDEREA HHXRVVRLKE GDVIEATDGN GFSYTCILKS DATA SEQUENCE LKKKTAAAKI VKVEEKEKEP TEKLSVVVPI GRWERTRFLI EKCVELGVDE DATA SEQUENCE IFFHKFERSQ HEISLDKAKI VVREAAKQCK RYLFPKVSFL EKLEFSGNVI DATA SEQUENCE TLDLDASQNL LDANLEGSIT VVVGPEGGFS EKERELLRSS TTIVXXXXXI DATA SEQUENCE LRFETAAILT VGYIALKKQK I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 H N 0.761 119.770 119.070 -0.103 0.000 2.511 3 H HA 0.483 5.039 4.556 -0.000 0.000 0.346 3 H C 0.138 175.207 175.328 -0.432 0.000 1.128 3 H CA -0.569 55.312 56.048 -0.277 0.000 1.342 3 H CB 2.533 32.059 29.762 -0.393 0.000 1.470 3 H HN 0.506 nan 8.280 nan 0.000 0.546 4 L N 2.787 123.766 121.223 -0.406 0.000 2.319 4 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 4 L C -1.344 175.369 176.870 -0.262 0.000 1.005 4 L CA -0.339 54.349 54.840 -0.252 0.000 0.828 4 L CB -0.077 41.931 42.059 -0.086 0.000 1.227 4 L HN 0.485 nan 8.230 nan 0.000 0.415 5 F N 4.163 124.250 119.950 0.229 0.000 2.375 5 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 5 F C -0.537 175.536 175.800 0.455 0.000 1.124 5 F CA -0.121 58.068 58.000 0.316 0.000 1.050 5 F CB 0.796 39.909 39.000 0.189 0.000 1.314 5 F HN 0.453 nan 8.300 nan 0.000 0.511 6 Y N 0.082 120.740 120.300 0.596 0.000 2.373 6 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 6 Y C -0.479 175.598 175.900 0.295 0.000 0.979 6 Y CA -0.806 57.538 58.100 0.407 0.000 1.080 6 Y CB 1.520 40.216 38.460 0.393 0.000 1.190 6 Y HN 0.692 nan 8.280 nan 0.000 0.446 7 G N 2.074 110.360 108.800 -0.857 0.000 2.682 7 G HA2 0.481 4.441 3.960 -0.000 0.000 0.303 7 G HA3 0.481 4.441 3.960 -0.000 0.000 0.303 7 G C -1.692 172.676 174.900 -0.886 0.000 1.341 7 G CA -1.022 43.493 45.100 -0.975 0.000 0.784 7 G HN 0.479 nan 8.290 nan 0.000 0.497 8 T N 0.787 114.936 114.554 -0.674 0.000 2.770 8 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 8 T C 0.213 174.624 174.700 -0.482 0.000 0.988 8 T CA 0.105 61.925 62.100 -0.467 0.000 0.957 8 T CB 1.319 70.004 68.868 -0.304 0.000 0.930 8 T HN 1.001 nan 8.240 nan 0.000 0.443 9 A N 4.232 126.759 122.820 -0.487 0.000 2.309 9 A HA 0.708 5.027 4.320 -0.000 0.000 0.298 9 A C -0.043 177.349 177.584 -0.319 0.000 1.165 9 A CA -0.575 51.138 52.037 -0.540 0.000 0.821 9 A CB 0.456 18.950 19.000 -0.843 0.000 1.102 9 A HN 0.839 nan 8.150 nan 0.000 0.500 10 Q N 2.139 121.784 119.800 -0.259 0.000 2.468 10 Q HA 0.261 4.601 4.340 -0.000 0.000 0.263 10 Q C -0.951 174.970 176.000 -0.131 0.000 0.979 10 Q CA -1.012 54.691 55.803 -0.167 0.000 0.932 10 Q CB 0.706 29.359 28.738 -0.142 0.000 1.462 10 Q HN 0.709 nan 8.270 nan 0.000 0.403 11 N N 0.877 119.520 118.700 -0.095 0.000 2.721 11 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 11 N C 0.754 176.225 175.510 -0.065 0.000 1.072 11 N CA 1.798 54.806 53.050 -0.070 0.000 0.710 11 N CB -1.296 37.155 38.487 -0.061 0.000 0.993 11 N HN 1.362 nan 8.380 nan 0.000 0.547 12 G N -0.459 108.299 108.800 -0.071 0.000 2.184 12 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 12 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 12 G C -0.118 174.743 174.900 -0.066 0.000 0.975 12 G CA 1.092 46.161 45.100 -0.051 0.000 0.642 12 G HN 0.870 nan 8.290 nan 0.000 0.536 13 E N -0.881 119.253 120.200 -0.110 0.000 2.359 13 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 13 E C -0.972 175.484 176.600 -0.240 0.000 0.920 13 E CA -1.176 55.151 56.400 -0.122 0.000 0.788 13 E CB 2.515 32.165 29.700 -0.083 0.000 1.279 13 E HN 0.273 nan 8.360 nan 0.000 0.438 14 V N 1.841 121.599 119.914 -0.260 0.000 2.417 14 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 14 V C 0.197 175.971 176.094 -0.534 0.000 1.024 14 V CA -0.755 61.242 62.300 -0.505 0.000 0.861 14 V CB 1.087 32.561 31.823 -0.583 0.000 0.985 14 V HN 0.651 nan 8.190 nan 0.000 0.436 15 I N 1.591 121.813 120.570 -0.580 0.000 2.525 15 I HA 0.816 4.985 4.170 -0.000 0.000 0.301 15 I C -0.980 174.800 176.117 -0.561 0.000 0.992 15 I CA -0.788 60.287 61.300 -0.376 0.000 1.162 15 I CB 0.979 38.877 38.000 -0.170 0.000 1.332 15 I HN 0.445 nan 8.210 nan 0.000 0.458 16 F N 2.813 122.721 119.950 -0.070 0.000 2.551 16 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 16 F C 0.255 176.060 175.800 0.008 0.000 1.089 16 F CA -0.809 57.171 58.000 -0.033 0.000 0.915 16 F CB 1.381 40.362 39.000 -0.033 0.000 1.186 16 F HN 0.827 nan 8.300 nan 0.000 0.456 17 D N 0.454 120.989 120.400 0.224 0.000 2.414 17 D HA 0.049 4.689 4.640 -0.000 0.000 0.259 17 D C 0.983 177.384 176.300 0.169 0.000 1.269 17 D CA -0.336 53.764 54.000 0.167 0.000 1.028 17 D CB 0.349 41.245 40.800 0.160 0.000 1.093 17 D HN 0.755 nan 8.370 nan 0.000 0.545 18 E N -0.689 119.588 120.200 0.128 0.000 2.110 18 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 18 E C 2.094 178.782 176.600 0.147 0.000 0.988 18 E CA 0.834 57.301 56.400 0.112 0.000 0.804 18 E CB 0.021 29.766 29.700 0.075 0.000 0.745 18 E HN 0.480 nan 8.360 nan 0.000 0.458 19 R N 0.374 120.971 120.500 0.162 0.000 2.083 19 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 19 R C 2.029 178.492 176.300 0.272 0.000 1.137 19 R CA 1.833 58.049 56.100 0.194 0.000 0.951 19 R CB -0.070 30.337 30.300 0.177 0.000 0.851 19 R HN 0.132 nan 8.270 nan 0.000 0.434 20 E N 0.419 120.794 120.200 0.291 0.000 2.072 20 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 20 E C 1.948 178.631 176.600 0.139 0.000 0.985 20 E CA 1.270 57.860 56.400 0.317 0.000 0.801 20 E CB -0.350 29.585 29.700 0.392 0.000 0.750 20 E HN 0.508 nan 8.360 nan 0.000 0.452 21 A N 1.344 124.219 122.820 0.090 0.000 1.940 21 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 21 A C 2.126 179.738 177.584 0.047 0.000 1.176 21 A CA 1.768 53.800 52.037 -0.008 0.000 0.631 21 A CB -0.868 18.144 19.000 0.020 0.000 0.814 21 A HN 0.378 nan 8.150 nan 0.000 0.446 22 H N -0.870 118.236 119.070 0.059 0.000 2.387 22 H HA -0.126 4.430 4.556 -0.000 0.000 0.299 22 H C 1.169 176.577 175.328 0.133 0.000 1.090 22 H CA 1.331 57.425 56.048 0.077 0.000 1.332 22 H CB -0.342 29.471 29.762 0.086 0.000 1.386 22 H HN 0.773 nan 8.280 nan 0.000 0.516 26 V N 1.038 120.863 119.914 -0.149 0.000 2.270 26 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 26 V C 1.949 178.036 176.094 -0.011 0.000 1.043 26 V CA 2.078 64.321 62.300 -0.095 0.000 1.014 26 V CB -0.005 31.753 31.823 -0.107 0.000 0.645 26 V HN 0.092 nan 8.190 nan 0.000 0.447 27 V N 0.152 120.081 119.914 0.025 0.000 3.241 27 V HA -0.036 4.084 4.120 -0.000 0.000 0.269 27 V C 1.623 177.717 176.094 0.001 0.000 1.151 27 V CA 1.354 63.677 62.300 0.038 0.000 1.158 27 V CB -1.586 30.290 31.823 0.088 0.000 0.764 27 V HN 0.772 nan 8.190 nan 0.000 0.508 28 R N -0.759 119.722 120.500 -0.032 0.000 3.423 28 R HA -0.197 4.143 4.340 -0.000 0.000 0.271 28 R C 0.041 176.313 176.300 -0.046 0.000 1.093 28 R CA 1.395 57.473 56.100 -0.038 0.000 0.730 28 R CB -3.058 27.231 30.300 -0.020 0.000 1.190 28 R HN 0.537 nan 8.270 nan 0.000 0.437 29 L N -0.412 120.764 121.223 -0.077 0.000 2.475 29 L HA 0.628 4.968 4.340 -0.000 0.000 0.253 29 L C 1.119 177.930 176.870 -0.098 0.000 1.198 29 L CA -0.047 54.736 54.840 -0.095 0.000 0.814 29 L CB 0.980 42.936 42.059 -0.171 0.000 1.134 29 L HN 0.714 nan 8.230 nan 0.000 0.478 30 K N -1.246 119.100 120.400 -0.089 0.000 2.522 30 K HA 0.609 4.929 4.320 -0.000 0.000 0.275 30 K C -0.862 175.694 176.600 -0.074 0.000 1.006 30 K CA -0.947 55.295 56.287 -0.075 0.000 0.890 30 K CB 0.965 33.436 32.500 -0.047 0.000 1.475 30 K HN 0.366 nan 8.250 nan 0.000 0.441 31 E N 0.157 120.321 120.200 -0.060 0.000 2.415 31 E HA 0.371 4.721 4.350 -0.000 0.000 0.260 31 E C 1.015 177.594 176.600 -0.035 0.000 1.016 31 E CA 0.486 56.856 56.400 -0.049 0.000 0.924 31 E CB -0.546 29.132 29.700 -0.037 0.000 0.961 31 E HN 0.988 nan 8.360 nan 0.000 0.459 32 G N 2.577 111.358 108.800 -0.031 0.000 2.428 32 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.199 32 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.199 32 G C 0.120 175.011 174.900 -0.014 0.000 1.005 32 G CA -0.076 45.014 45.100 -0.017 0.000 0.671 32 G HN 0.673 nan 8.290 nan 0.000 0.485 33 D N 1.259 121.644 120.400 -0.026 0.000 2.424 33 D HA 0.436 5.076 4.640 -0.000 0.000 0.244 33 D C 0.643 176.941 176.300 -0.003 0.000 1.134 33 D CA 0.085 54.075 54.000 -0.017 0.000 0.881 33 D CB 1.839 42.618 40.800 -0.033 0.000 1.191 33 D HN 0.188 nan 8.370 nan 0.000 0.445 34 V N 3.910 123.837 119.914 0.021 0.000 2.530 34 V HA 0.327 4.447 4.120 -0.000 0.000 0.282 34 V C 0.631 176.770 176.094 0.075 0.000 1.048 34 V CA -0.241 62.086 62.300 0.046 0.000 0.997 34 V CB 0.409 32.262 31.823 0.050 0.000 0.987 34 V HN 0.374 nan 8.190 nan 0.000 0.477 35 I N 1.355 121.989 120.570 0.106 0.000 3.174 35 I HA 0.742 4.911 4.170 -0.000 0.000 0.313 35 I C -0.730 175.530 176.117 0.239 0.000 1.155 35 I CA -0.923 60.489 61.300 0.186 0.000 0.977 35 I CB 2.538 40.633 38.000 0.159 0.000 1.248 35 I HN 0.547 nan 8.210 nan 0.000 0.453 36 E N 2.140 122.525 120.200 0.308 0.000 2.176 36 E HA 0.742 5.092 4.350 -0.000 0.000 0.267 36 E C -1.397 175.453 176.600 0.416 0.000 0.893 36 E CA -0.804 55.782 56.400 0.309 0.000 0.761 36 E CB 2.076 31.915 29.700 0.232 0.000 1.133 36 E HN 0.870 nan 8.360 nan 0.000 0.409 37 A N 3.004 126.096 122.820 0.453 0.000 2.386 37 A HA 0.685 5.004 4.320 -0.000 0.000 0.308 37 A C -0.615 177.261 177.584 0.487 0.000 1.128 37 A CA -0.586 51.748 52.037 0.496 0.000 0.789 37 A CB 2.122 21.427 19.000 0.508 0.000 1.325 37 A HN 0.514 nan 8.150 nan 0.000 0.437 38 T N -0.961 113.849 114.554 0.426 0.000 2.908 38 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 38 T C -0.108 174.750 174.700 0.264 0.000 1.034 38 T CA 0.056 62.410 62.100 0.424 0.000 1.010 38 T CB 1.201 70.272 68.868 0.337 0.000 1.068 38 T HN 0.675 nan 8.240 nan 0.000 0.481 39 D N 0.975 121.537 120.400 0.271 0.000 2.339 39 D HA 0.202 4.841 4.640 -0.000 0.000 0.217 39 D C 1.502 177.772 176.300 -0.051 0.000 1.050 39 D CA 0.726 54.744 54.000 0.030 0.000 0.856 39 D CB -0.443 40.421 40.800 0.108 0.000 0.922 39 D HN 1.018 nan 8.370 nan 0.000 0.518 40 G N 0.735 109.348 108.800 -0.312 0.000 2.162 40 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.260 40 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.260 40 G C 0.369 175.045 174.900 -0.375 0.000 0.976 40 G CA 0.363 44.819 45.100 -1.073 0.000 0.655 40 G HN 0.519 nan 8.290 nan 0.000 0.533 41 N N -0.094 118.583 118.700 -0.038 0.000 2.338 41 N HA 0.461 5.201 4.740 -0.000 0.000 0.251 41 N C 1.417 177.003 175.510 0.127 0.000 1.199 41 N CA 0.559 53.664 53.050 0.091 0.000 0.879 41 N CB 0.782 39.370 38.487 0.168 0.000 1.159 41 N HN 1.125 nan 8.380 nan 0.000 0.514 42 G N 0.045 108.879 108.800 0.056 0.000 2.179 42 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 42 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 42 G C -0.214 174.481 174.900 -0.343 0.000 0.990 42 G CA -0.471 44.552 45.100 -0.128 0.000 0.646 42 G HN 0.217 nan 8.290 nan 0.000 0.517 43 F N 1.351 121.291 119.950 -0.016 0.000 2.425 43 F HA 0.763 5.290 4.527 -0.000 0.000 0.331 43 F C 0.707 176.399 175.800 -0.180 0.000 1.085 43 F CA -0.407 57.469 58.000 -0.206 0.000 1.028 43 F CB 2.162 40.965 39.000 -0.329 0.000 1.177 43 F HN 0.051 nan 8.300 nan 0.000 0.487 44 S N 2.087 117.654 115.700 -0.223 0.000 2.472 44 S HA 0.643 5.113 4.470 -0.000 0.000 0.303 44 S C -1.556 172.839 174.600 -0.341 0.000 1.099 44 S CA -0.416 57.725 58.200 -0.098 0.000 1.077 44 S CB 0.290 63.395 63.200 -0.159 0.000 1.031 44 S HN 0.414 nan 8.310 nan 0.000 0.487 45 Y N 1.855 122.260 120.300 0.176 0.000 2.350 45 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 45 Y C 0.557 176.540 175.900 0.139 0.000 0.961 45 Y CA -0.839 57.337 58.100 0.127 0.000 1.100 45 Y CB 1.922 40.438 38.460 0.093 0.000 1.179 45 Y HN 0.449 nan 8.280 nan 0.000 0.454 46 T N 3.687 118.374 114.554 0.222 0.000 2.744 46 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 46 T C -0.516 174.286 174.700 0.170 0.000 0.957 46 T CA -0.327 61.878 62.100 0.176 0.000 1.002 46 T CB -0.132 68.804 68.868 0.113 0.000 0.919 46 T HN 0.688 nan 8.240 nan 0.000 0.468 47 C N 3.354 122.753 119.300 0.164 0.000 2.994 47 C HA 0.626 5.086 4.460 -0.000 0.000 0.304 47 C C -0.176 174.868 174.990 0.090 0.000 1.273 47 C CA -1.202 57.897 59.018 0.134 0.000 1.537 47 C CB 1.080 28.923 27.740 0.172 0.000 2.001 47 C HN 0.787 nan 8.230 nan 0.000 0.471 48 I N 2.364 122.972 120.570 0.062 0.000 2.339 48 I HA 0.247 4.416 4.170 -0.000 0.000 0.290 48 I C -0.258 175.869 176.117 0.017 0.000 0.994 48 I CA -0.422 60.897 61.300 0.033 0.000 1.191 48 I CB 1.088 39.102 38.000 0.024 0.000 1.343 48 I HN 0.441 nan 8.210 nan 0.000 0.458 49 L N 8.340 129.552 121.223 -0.018 0.000 2.499 49 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 49 L C 0.800 177.648 176.870 -0.036 0.000 1.195 49 L CA 1.011 55.817 54.840 -0.056 0.000 0.882 49 L CB 0.225 42.205 42.059 -0.132 0.000 1.133 49 L HN 0.573 nan 8.230 nan 0.000 0.483 50 K N 1.970 122.356 120.400 -0.023 0.000 2.266 50 K HA 0.189 4.508 4.320 -0.000 0.000 0.209 50 K C 0.196 176.780 176.600 -0.026 0.000 1.065 50 K CA 0.516 56.794 56.287 -0.017 0.000 0.946 50 K CB 0.249 32.748 32.500 -0.002 0.000 1.069 50 K HN 0.634 nan 8.250 nan 0.000 0.472 51 S N 1.094 116.779 115.700 -0.025 0.000 2.482 51 S HA 0.531 5.001 4.470 -0.000 0.000 0.303 51 S C -1.299 173.267 174.600 -0.056 0.000 1.091 51 S CA -0.808 57.375 58.200 -0.028 0.000 1.057 51 S CB 1.099 64.294 63.200 -0.008 0.000 1.031 51 S HN 0.106 nan 8.310 nan 0.000 0.485 52 L N 3.818 125.003 121.223 -0.064 0.000 2.446 52 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 52 L C -0.628 176.214 176.870 -0.047 0.000 0.975 52 L CA 0.007 54.797 54.840 -0.084 0.000 0.848 52 L CB 1.391 43.374 42.059 -0.126 0.000 1.225 52 L HN 0.728 nan 8.230 nan 0.000 0.410 53 K N 2.131 122.515 120.400 -0.027 0.000 2.349 53 K HA 0.802 5.121 4.320 -0.000 0.000 0.243 53 K C 1.063 177.667 176.600 0.006 0.000 1.058 53 K CA -0.056 56.226 56.287 -0.007 0.000 0.871 53 K CB 1.299 33.799 32.500 0.000 0.000 1.337 53 K HN 0.602 nan 8.250 nan 0.000 0.469 54 K N 0.624 121.033 120.400 0.015 0.000 1.987 54 K HA -0.149 4.171 4.320 -0.000 0.000 0.216 54 K C 2.255 178.880 176.600 0.041 0.000 1.051 54 K CA 2.678 58.983 56.287 0.030 0.000 0.942 54 K CB -1.410 31.105 32.500 0.026 0.000 0.722 54 K HN 0.604 nan 8.250 nan 0.000 0.444 55 K N 0.832 121.254 120.400 0.036 0.000 2.372 55 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 55 K C 0.858 177.491 176.600 0.055 0.000 1.022 55 K CA 0.963 57.276 56.287 0.045 0.000 1.125 55 K CB -0.372 32.148 32.500 0.034 0.000 0.855 55 K HN 1.024 nan 8.250 nan 0.000 0.524 56 T N -5.085 109.499 114.554 0.050 0.000 2.769 56 T HA 0.759 5.109 4.350 -0.000 0.000 0.306 56 T C -0.969 173.761 174.700 0.050 0.000 1.400 56 T CA -0.130 62.009 62.100 0.065 0.000 1.007 56 T CB 1.400 70.298 68.868 0.051 0.000 1.392 56 T HN 0.942 nan 8.240 nan 0.000 0.500 57 A N 0.058 122.937 122.820 0.098 0.000 2.602 57 A HA 1.048 5.368 4.320 -0.000 0.000 0.290 57 A C -1.254 176.472 177.584 0.237 0.000 1.114 57 A CA -0.611 51.470 52.037 0.073 0.000 0.683 57 A CB 1.136 20.068 19.000 -0.113 0.000 1.281 57 A HN 2.249 nan 8.150 nan 0.000 0.416 58 A N -0.666 122.262 122.820 0.181 0.000 2.566 58 A HA 0.939 5.259 4.320 -0.000 0.000 0.297 58 A C -0.600 177.081 177.584 0.162 0.000 1.059 58 A CA 0.196 52.355 52.037 0.204 0.000 0.691 58 A CB 1.075 20.116 19.000 0.068 0.000 1.282 58 A HN 2.596 nan 8.150 nan 0.000 0.401 59 A N 1.413 124.361 122.820 0.213 0.000 2.475 59 A HA 0.782 5.102 4.320 -0.000 0.000 0.301 59 A C -0.534 177.093 177.584 0.072 0.000 1.059 59 A CA -0.628 51.490 52.037 0.135 0.000 0.710 59 A CB 1.258 20.377 19.000 0.200 0.000 1.288 59 A HN 0.854 nan 8.150 nan 0.000 0.408 60 K N 1.838 122.265 120.400 0.045 0.000 2.276 60 K HA 0.510 4.829 4.320 -0.000 0.000 0.283 60 K C -0.700 175.928 176.600 0.046 0.000 1.044 60 K CA -0.245 56.058 56.287 0.027 0.000 0.944 60 K CB 0.301 32.812 32.500 0.020 0.000 1.012 60 K HN 0.607 nan 8.250 nan 0.000 0.472 61 I N 4.742 125.334 120.570 0.036 0.000 2.556 61 I HA -0.065 4.105 4.170 -0.000 0.000 0.284 61 I C 0.954 177.117 176.117 0.075 0.000 1.114 61 I CA -0.249 61.100 61.300 0.082 0.000 1.418 61 I CB 1.151 39.206 38.000 0.091 0.000 1.394 61 I HN 0.521 nan 8.210 nan 0.000 0.552 62 V N 4.809 124.777 119.914 0.090 0.000 2.690 62 V HA 0.131 4.251 4.120 -0.000 0.000 0.240 62 V C 0.569 176.704 176.094 0.069 0.000 1.078 62 V CA 0.709 63.049 62.300 0.067 0.000 1.102 62 V CB -0.056 31.803 31.823 0.060 0.000 0.800 62 V HN 0.682 nan 8.190 nan 0.000 0.479 63 K N 0.172 120.624 120.400 0.087 0.000 2.464 63 K HA 0.650 4.970 4.320 -0.000 0.000 0.253 63 K C -1.924 174.715 176.600 0.065 0.000 0.933 63 K CA -0.374 55.950 56.287 0.062 0.000 0.801 63 K CB 2.690 35.215 32.500 0.041 0.000 1.271 63 K HN 0.006 nan 8.250 nan 0.000 0.430 64 V N 2.752 122.677 119.914 0.018 0.000 2.604 64 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 64 V C -1.054 175.001 176.094 -0.066 0.000 1.043 64 V CA -0.799 61.454 62.300 -0.079 0.000 0.888 64 V CB 1.745 33.532 31.823 -0.061 0.000 0.995 64 V HN 0.819 nan 8.190 nan 0.000 0.429 65 E N 2.080 122.206 120.200 -0.122 0.000 2.246 65 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 65 E C -0.859 175.632 176.600 -0.182 0.000 0.880 65 E CA -0.639 55.689 56.400 -0.120 0.000 0.762 65 E CB 2.602 32.209 29.700 -0.156 0.000 1.180 65 E HN 0.753 nan 8.360 nan 0.000 0.416 66 E N 2.688 122.772 120.200 -0.194 0.000 2.328 66 E HA -0.030 4.320 4.350 -0.000 0.000 0.265 66 E C 0.131 176.453 176.600 -0.463 0.000 1.057 66 E CA 0.277 56.334 56.400 -0.571 0.000 0.916 66 E CB 0.558 29.966 29.700 -0.487 0.000 0.993 66 E HN 0.290 nan 8.360 nan 0.000 0.446 67 K N 2.959 123.031 120.400 -0.547 0.000 2.313 67 K HA 0.171 4.491 4.320 -0.000 0.000 0.197 67 K C -0.443 175.971 176.600 -0.311 0.000 1.061 67 K CA 0.551 56.543 56.287 -0.491 0.000 0.980 67 K CB 0.713 32.647 32.500 -0.943 0.000 0.888 67 K HN 0.457 nan 8.250 nan 0.000 0.502 68 E N -0.731 119.300 120.200 -0.281 0.000 2.321 68 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 68 E C -1.414 175.077 176.600 -0.182 0.000 0.902 68 E CA -0.561 55.749 56.400 -0.151 0.000 0.758 68 E CB 1.954 31.638 29.700 -0.027 0.000 1.213 68 E HN 0.015 nan 8.360 nan 0.000 0.426 69 K N 0.713 121.039 120.400 -0.123 0.000 2.185 69 K HA 0.724 5.044 4.320 -0.000 0.000 0.240 69 K C 0.087 176.660 176.600 -0.045 0.000 0.983 69 K CA -0.138 56.091 56.287 -0.097 0.000 0.873 69 K CB 0.491 32.942 32.500 -0.082 0.000 1.118 69 K HN 0.624 nan 8.250 nan 0.000 0.441 70 E N 2.588 122.775 120.200 -0.022 0.000 2.415 70 E HA 0.334 4.684 4.350 -0.000 0.000 0.263 70 E C -1.709 174.889 176.600 -0.004 0.000 0.995 70 E CA -1.202 55.198 56.400 -0.001 0.000 0.915 70 E CB -0.741 28.967 29.700 0.014 0.000 0.951 70 E HN 0.603 nan 8.360 nan 0.000 0.449 71 P HA 0.226 nan 4.420 nan 0.000 0.278 71 P C 0.466 177.767 177.300 0.002 0.000 1.238 71 P CA -0.224 62.874 63.100 -0.003 0.000 0.794 71 P CB 1.430 33.129 31.700 -0.002 0.000 0.955 72 T N -0.521 114.032 114.554 -0.002 0.000 2.857 72 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 72 T C 0.730 175.432 174.700 0.003 0.000 1.048 72 T CA 0.970 63.071 62.100 0.001 0.000 1.139 72 T CB -0.179 68.688 68.868 -0.002 0.000 0.874 72 T HN 0.658 nan 8.240 nan 0.000 0.455 73 E N 1.729 121.928 120.200 -0.001 0.000 2.145 73 E HA 0.294 4.644 4.350 -0.000 0.000 0.270 73 E C -0.959 175.641 176.600 0.000 0.000 0.906 73 E CA -0.945 55.455 56.400 -0.001 0.000 0.761 73 E CB 1.006 30.702 29.700 -0.007 0.000 1.116 73 E HN 0.040 nan 8.360 nan 0.000 0.408 74 K N 3.564 123.970 120.400 0.010 0.000 2.118 74 K HA 0.304 4.624 4.320 -0.000 0.000 0.267 74 K C -0.491 176.115 176.600 0.010 0.000 0.991 74 K CA -1.014 55.283 56.287 0.017 0.000 0.916 74 K CB 1.488 34.013 32.500 0.041 0.000 1.041 74 K HN 0.462 nan 8.250 nan 0.000 0.455 75 L N 1.422 122.648 121.223 0.005 0.000 2.265 75 L HA 0.267 4.607 4.340 -0.000 0.000 0.289 75 L C -0.819 176.063 176.870 0.021 0.000 1.033 75 L CA 0.209 55.047 54.840 -0.003 0.000 0.814 75 L CB 1.327 43.373 42.059 -0.021 0.000 1.203 75 L HN 0.482 nan 8.230 nan 0.000 0.423 76 S N 3.627 119.351 115.700 0.040 0.000 2.501 76 S HA 0.835 5.305 4.470 -0.000 0.000 0.301 76 S C -0.863 173.778 174.600 0.069 0.000 1.096 76 S CA -0.629 57.641 58.200 0.117 0.000 1.063 76 S CB 1.999 65.341 63.200 0.236 0.000 1.042 76 S HN 0.420 nan 8.310 nan 0.000 0.494 77 V N 2.511 122.485 119.914 0.100 0.000 2.588 77 V HA 0.416 4.536 4.120 -0.000 0.000 0.304 77 V C -0.593 175.583 176.094 0.136 0.000 1.042 77 V CA -0.771 61.567 62.300 0.063 0.000 0.877 77 V CB 2.019 33.846 31.823 0.007 0.000 0.996 77 V HN 0.692 nan 8.190 nan 0.000 0.425 78 V N 5.437 125.438 119.914 0.145 0.000 2.368 78 V HA 0.298 4.418 4.120 -0.000 0.000 0.266 78 V C 0.050 176.300 176.094 0.261 0.000 1.045 78 V CA -0.377 62.065 62.300 0.237 0.000 0.899 78 V CB 1.428 33.418 31.823 0.278 0.000 1.006 78 V HN 0.613 nan 8.190 nan 0.000 0.470 79 V N 8.980 129.021 119.914 0.211 0.000 2.383 79 V HA 0.324 4.444 4.120 -0.000 0.000 0.275 79 V C -1.924 174.465 176.094 0.492 0.000 1.036 79 V CA -1.819 60.651 62.300 0.282 0.000 0.889 79 V CB 1.707 33.637 31.823 0.178 0.000 0.985 79 V HN 0.712 nan 8.190 nan 0.000 0.459 80 P HA 0.214 nan 4.420 nan 0.000 0.271 80 P C -0.323 177.232 177.300 0.426 0.000 1.216 80 P CA -0.079 63.375 63.100 0.591 0.000 0.771 80 P CB 0.760 32.685 31.700 0.376 0.000 0.864 81 I N 2.753 123.567 120.570 0.406 0.000 2.389 81 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 81 I C 1.325 177.564 176.117 0.203 0.000 1.117 81 I CA 0.729 62.197 61.300 0.281 0.000 1.317 81 I CB -0.161 37.993 38.000 0.256 0.000 1.431 81 I HN 0.492 nan 8.210 nan 0.000 0.521 82 G N 5.752 114.583 108.800 0.052 0.000 2.947 82 G HA2 0.453 4.413 3.960 -0.000 0.000 0.293 82 G HA3 0.453 4.413 3.960 -0.000 0.000 0.293 82 G C -0.737 173.802 174.900 -0.602 0.000 1.243 82 G CA -0.996 43.959 45.100 -0.240 0.000 0.802 82 G HN 0.384 nan 8.290 nan 0.000 0.560 83 R N 0.289 120.375 120.500 -0.690 0.000 2.583 83 R HA -0.032 4.308 4.340 -0.000 0.000 0.274 83 R C 1.117 177.342 176.300 -0.125 0.000 0.998 83 R CA -0.099 55.742 56.100 -0.431 0.000 1.081 83 R CB 0.748 30.911 30.300 -0.228 0.000 0.940 83 R HN 0.691 nan 8.270 nan 0.000 0.413 84 W N 3.591 124.803 121.300 -0.147 0.000 2.342 84 W HA -0.248 4.412 4.660 -0.000 0.000 0.297 84 W C 0.615 177.125 176.519 -0.015 0.000 1.213 84 W CA 1.680 58.989 57.345 -0.060 0.000 1.251 84 W CB 0.243 29.687 29.460 -0.025 0.000 1.136 84 W HN 0.668 nan 8.180 nan 0.000 0.526 85 E N 0.201 120.312 120.200 -0.147 0.000 2.153 85 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 85 E C 2.105 178.606 176.600 -0.165 0.000 0.988 85 E CA 1.486 57.769 56.400 -0.195 0.000 0.811 85 E CB -0.524 29.139 29.700 -0.060 0.000 0.746 85 E HN 0.256 nan 8.360 nan 0.000 0.466 86 R N 0.035 120.439 120.500 -0.159 0.000 2.062 86 R HA 0.002 4.341 4.340 -0.000 0.000 0.229 86 R C 2.331 178.665 176.300 0.058 0.000 1.128 86 R CA 1.692 57.761 56.100 -0.052 0.000 0.960 86 R CB -0.421 29.677 30.300 -0.338 0.000 0.855 86 R HN 0.133 nan 8.270 nan 0.000 0.432 87 T N 0.743 115.216 114.554 -0.135 0.000 2.746 87 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 87 T C 1.767 176.259 174.700 -0.346 0.000 1.039 87 T CA 1.280 63.295 62.100 -0.142 0.000 1.142 87 T CB -0.174 68.627 68.868 -0.111 0.000 0.866 87 T HN 0.263 nan 8.240 nan 0.000 0.444 88 R N -0.068 119.948 120.500 -0.806 0.000 2.081 88 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 88 R C 2.274 178.409 176.300 -0.274 0.000 1.131 88 R CA 1.369 57.009 56.100 -0.766 0.000 0.960 88 R CB -0.527 29.151 30.300 -1.036 0.000 0.856 88 R HN 0.410 nan 8.270 nan 0.000 0.436 89 F N 1.450 121.254 119.950 -0.244 0.000 2.095 89 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 89 F C 1.839 177.594 175.800 -0.075 0.000 1.104 89 F CA 1.661 59.597 58.000 -0.106 0.000 1.232 89 F CB -0.298 38.699 39.000 -0.004 0.000 0.987 89 F HN -0.003 nan 8.300 nan 0.000 0.475 90 L N -0.131 121.061 121.223 -0.052 0.000 2.027 90 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 90 L C 2.499 179.267 176.870 -0.170 0.000 1.074 90 L CA 1.411 56.180 54.840 -0.118 0.000 0.745 90 L CB -0.721 41.416 42.059 0.129 0.000 0.898 90 L HN 0.174 nan 8.230 nan 0.000 0.433 91 I N -0.160 120.357 120.570 -0.088 0.000 2.208 91 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 91 I C 2.460 178.478 176.117 -0.164 0.000 1.097 91 I CA 1.473 62.729 61.300 -0.074 0.000 1.363 91 I CB -0.339 37.665 38.000 0.007 0.000 1.051 91 I HN 0.298 nan 8.210 nan 0.000 0.413 92 E N 0.593 120.655 120.200 -0.229 0.000 2.077 92 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 92 E C 2.115 178.543 176.600 -0.287 0.000 0.989 92 E CA 1.089 57.342 56.400 -0.245 0.000 0.800 92 E CB 0.050 29.607 29.700 -0.238 0.000 0.746 92 E HN 0.227 nan 8.360 nan 0.000 0.452 93 K N 0.300 120.447 120.400 -0.421 0.000 2.097 93 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 93 K C 2.007 178.460 176.600 -0.245 0.000 1.050 93 K CA 0.756 56.808 56.287 -0.392 0.000 0.938 93 K CB -0.735 31.412 32.500 -0.589 0.000 0.718 93 K HN 0.163 nan 8.250 nan 0.000 0.442 94 C N -0.108 119.066 119.300 -0.210 0.000 2.413 94 C HA -0.079 4.381 4.460 -0.000 0.000 0.276 94 C C 2.548 177.461 174.990 -0.129 0.000 1.248 94 C CA 0.619 59.550 59.018 -0.144 0.000 1.742 94 C CB -0.707 26.956 27.740 -0.128 0.000 2.017 94 C HN 0.210 nan 8.230 nan 0.000 0.481 95 V N 0.481 120.307 119.914 -0.146 0.000 2.261 95 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 95 V C 2.444 178.467 176.094 -0.119 0.000 1.047 95 V CA 2.227 64.445 62.300 -0.138 0.000 1.015 95 V CB -0.796 30.918 31.823 -0.182 0.000 0.642 95 V HN 0.585 nan 8.190 nan 0.000 0.446 96 E N -0.162 119.957 120.200 -0.136 0.000 2.085 96 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 96 E C 1.759 178.305 176.600 -0.090 0.000 0.994 96 E CA 1.193 57.524 56.400 -0.115 0.000 0.801 96 E CB -0.063 29.556 29.700 -0.136 0.000 0.743 96 E HN 0.540 nan 8.360 nan 0.000 0.453 97 L N -0.473 120.693 121.223 -0.096 0.000 2.653 97 L HA 0.222 4.562 4.340 -0.000 0.000 0.232 97 L C 1.106 177.940 176.870 -0.061 0.000 1.169 97 L CA 0.261 55.055 54.840 -0.076 0.000 0.951 97 L CB 0.375 42.384 42.059 -0.083 0.000 1.181 97 L HN 0.299 nan 8.230 nan 0.000 0.460 98 G N 0.150 108.917 108.800 -0.056 0.000 2.153 98 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 98 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 98 G C 0.320 175.197 174.900 -0.038 0.000 0.994 98 G CA 0.113 45.189 45.100 -0.039 0.000 0.698 98 G HN 0.142 nan 8.290 nan 0.000 0.521 99 V N 0.902 120.786 119.914 -0.049 0.000 2.673 99 V HA 0.117 4.237 4.120 -0.000 0.000 0.303 99 V C 1.376 177.449 176.094 -0.035 0.000 1.046 99 V CA 0.855 63.129 62.300 -0.044 0.000 1.126 99 V CB 1.112 32.899 31.823 -0.060 0.000 0.934 99 V HN 0.356 nan 8.190 nan 0.000 0.487 100 D N 2.088 122.475 120.400 -0.021 0.000 2.277 100 D HA 0.076 4.715 4.640 -0.000 0.000 0.209 100 D C 0.490 176.768 176.300 -0.037 0.000 0.970 100 D CA 0.784 54.777 54.000 -0.012 0.000 0.874 100 D CB 0.666 41.469 40.800 0.006 0.000 0.982 100 D HN 0.662 nan 8.370 nan 0.000 0.504 101 E N 0.662 120.829 120.200 -0.054 0.000 2.275 101 E HA 0.430 4.780 4.350 -0.000 0.000 0.270 101 E C -0.523 175.933 176.600 -0.241 0.000 0.882 101 E CA -0.392 55.903 56.400 -0.174 0.000 0.758 101 E CB 2.944 32.565 29.700 -0.131 0.000 1.195 101 E HN -0.009 nan 8.360 nan 0.000 0.419 102 I N 2.484 122.800 120.570 -0.424 0.000 2.377 102 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 102 I C -0.684 174.961 176.117 -0.787 0.000 0.987 102 I CA -0.702 60.308 61.300 -0.484 0.000 1.185 102 I CB 0.691 38.386 38.000 -0.508 0.000 1.341 102 I HN 0.339 nan 8.210 nan 0.000 0.455 103 F N 5.366 125.102 119.950 -0.356 0.000 2.477 103 F HA 0.455 4.982 4.527 -0.000 0.000 0.335 103 F C -0.442 175.224 175.800 -0.224 0.000 1.130 103 F CA -0.519 57.357 58.000 -0.207 0.000 0.948 103 F CB 1.256 40.258 39.000 0.003 0.000 1.154 103 F HN 0.173 nan 8.300 nan 0.000 0.439 104 F N 3.317 123.435 119.950 0.281 0.000 2.404 104 F HA 0.278 4.805 4.527 -0.000 0.000 0.358 104 F C 0.363 176.392 175.800 0.382 0.000 1.120 104 F CA -0.585 57.593 58.000 0.296 0.000 1.144 104 F CB 0.404 39.532 39.000 0.213 0.000 1.133 104 F HN 0.419 nan 8.300 nan 0.000 0.495 105 H N 3.914 123.210 119.070 0.377 0.000 2.538 105 H HA 0.273 4.829 4.556 -0.000 0.000 0.353 105 H C -0.868 174.534 175.328 0.123 0.000 1.109 105 H CA -0.892 55.240 56.048 0.141 0.000 1.192 105 H CB 1.662 31.343 29.762 -0.135 0.000 1.555 105 H HN 0.536 nan 8.280 nan 0.000 0.518 106 K N 5.867 126.023 120.400 -0.406 0.000 2.263 106 K HA 0.139 4.459 4.320 -0.000 0.000 0.282 106 K C -0.710 175.636 176.600 -0.424 0.000 1.089 106 K CA -0.446 55.714 56.287 -0.213 0.000 0.907 106 K CB 0.042 32.479 32.500 -0.105 0.000 1.148 106 K HN 0.257 nan 8.250 nan 0.000 0.470 107 F N 1.896 121.822 119.950 -0.040 0.000 2.440 107 F HA 0.024 4.551 4.527 -0.000 0.000 0.323 107 F C 1.844 177.685 175.800 0.069 0.000 1.192 107 F CA 0.089 58.156 58.000 0.112 0.000 1.252 107 F CB 0.576 39.710 39.000 0.223 0.000 1.214 107 F HN 0.617 nan 8.300 nan 0.000 0.578 108 E N 0.163 120.540 120.200 0.294 0.000 2.153 108 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 108 E C 1.761 178.445 176.600 0.140 0.000 0.988 108 E CA 1.133 57.634 56.400 0.168 0.000 0.811 108 E CB -0.040 29.757 29.700 0.162 0.000 0.746 108 E HN 0.442 nan 8.360 nan 0.000 0.466 109 R N 0.301 120.901 120.500 0.165 0.000 2.313 109 R HA 0.105 4.445 4.340 -0.000 0.000 0.199 109 R C 0.568 176.931 176.300 0.104 0.000 0.958 109 R CA -0.077 56.088 56.100 0.108 0.000 1.047 109 R CB 0.371 30.719 30.300 0.081 0.000 0.955 109 R HN -0.118 nan 8.270 nan 0.000 0.481 110 S N 0.164 115.950 115.700 0.142 0.000 2.525 110 S HA 0.166 4.636 4.470 -0.000 0.000 0.290 110 S C 0.354 175.012 174.600 0.097 0.000 1.152 110 S CA -0.662 57.637 58.200 0.165 0.000 1.072 110 S CB 1.447 64.791 63.200 0.239 0.000 1.027 110 S HN 0.175 nan 8.310 nan 0.000 0.500 111 Q N 1.981 121.797 119.800 0.026 0.000 2.172 111 Q HA 0.198 4.538 4.340 -0.000 0.000 0.217 111 Q C -0.593 175.337 176.000 -0.117 0.000 0.832 111 Q CA -0.155 55.612 55.803 -0.060 0.000 1.010 111 Q CB 0.348 29.020 28.738 -0.109 0.000 1.133 111 Q HN 0.711 nan 8.270 nan 0.000 0.489 112 H N 0.657 119.751 119.070 0.040 0.000 2.544 112 H HA 0.247 4.803 4.556 -0.000 0.000 0.365 112 H C 0.113 175.467 175.328 0.044 0.000 1.268 112 H CA 0.156 56.233 56.048 0.048 0.000 1.400 112 H CB 0.841 30.649 29.762 0.076 0.000 1.538 112 H HN -0.045 nan 8.280 nan 0.000 0.597 113 E N 0.396 120.708 120.200 0.186 0.000 2.392 113 E HA 0.389 4.739 4.350 -0.000 0.000 0.269 113 E C -0.902 175.773 176.600 0.124 0.000 0.924 113 E CA -0.801 55.667 56.400 0.112 0.000 0.784 113 E CB 3.147 32.874 29.700 0.044 0.000 1.292 113 E HN 0.394 nan 8.360 nan 0.000 0.447 114 I N 0.273 120.906 120.570 0.106 0.000 2.608 114 I HA 0.244 4.414 4.170 -0.000 0.000 0.295 114 I C -0.592 175.557 176.117 0.054 0.000 1.049 114 I CA -0.476 60.852 61.300 0.047 0.000 1.063 114 I CB 1.845 39.790 38.000 -0.092 0.000 1.248 114 I HN 0.342 nan 8.210 nan 0.000 0.424 115 S N 6.073 121.752 115.700 -0.034 0.000 2.439 115 S HA 0.181 4.651 4.470 -0.000 0.000 0.282 115 S C 0.821 175.400 174.600 -0.035 0.000 1.170 115 S CA -0.486 57.703 58.200 -0.018 0.000 1.054 115 S CB 0.796 63.943 63.200 -0.088 0.000 0.956 115 S HN 0.677 nan 8.310 nan 0.000 0.490 116 L N 4.911 126.147 121.223 0.022 0.000 2.131 116 L HA -0.004 4.336 4.340 -0.000 0.000 0.210 116 L C 1.661 178.520 176.870 -0.020 0.000 1.092 116 L CA 1.831 56.631 54.840 -0.066 0.000 0.759 116 L CB -0.368 41.623 42.059 -0.112 0.000 0.903 116 L HN 0.629 nan 8.230 nan 0.000 0.435 117 D N -0.785 119.618 120.400 0.005 0.000 2.178 117 D HA -0.198 4.442 4.640 -0.000 0.000 0.202 117 D C 2.132 178.432 176.300 0.001 0.000 0.974 117 D CA 0.925 54.932 54.000 0.011 0.000 0.841 117 D CB 0.034 40.843 40.800 0.015 0.000 0.953 117 D HN 0.309 nan 8.370 nan 0.000 0.478 118 K N 0.457 120.838 120.400 -0.032 0.000 2.057 118 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 118 K C 1.983 178.633 176.600 0.084 0.000 1.050 118 K CA 1.043 57.306 56.287 -0.040 0.000 0.935 118 K CB 0.023 32.388 32.500 -0.226 0.000 0.715 118 K HN 0.015 nan 8.250 nan 0.000 0.439 119 A N 1.578 124.451 122.820 0.088 0.000 1.902 119 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 119 A C 1.853 179.500 177.584 0.106 0.000 1.181 119 A CA 1.649 53.777 52.037 0.151 0.000 0.623 119 A CB -0.352 18.676 19.000 0.047 0.000 0.818 119 A HN 0.295 nan 8.150 nan 0.000 0.443 120 K N -0.459 119.976 120.400 0.058 0.000 2.103 120 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 120 K C 1.740 178.328 176.600 -0.020 0.000 1.048 120 K CA 1.520 57.820 56.287 0.022 0.000 0.930 120 K CB -0.390 32.129 32.500 0.031 0.000 0.716 120 K HN 0.545 nan 8.250 nan 0.000 0.444 121 I N 0.663 121.237 120.570 0.007 0.000 2.286 121 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 121 I C 2.156 178.260 176.117 -0.022 0.000 1.115 121 I CA 0.964 62.259 61.300 -0.008 0.000 1.392 121 I CB -0.202 37.814 38.000 0.027 0.000 1.065 121 I HN -0.061 nan 8.210 nan 0.000 0.418 122 V N 0.143 120.077 119.914 0.034 0.000 2.307 122 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 122 V C 2.432 178.469 176.094 -0.095 0.000 1.045 122 V CA 1.383 63.694 62.300 0.020 0.000 1.024 122 V CB -0.334 31.543 31.823 0.091 0.000 0.651 122 V HN 0.214 nan 8.190 nan 0.000 0.449 123 V N 0.244 120.088 119.914 -0.117 0.000 2.287 123 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 123 V C 2.627 178.420 176.094 -0.501 0.000 1.053 123 V CA 2.547 64.695 62.300 -0.254 0.000 1.027 123 V CB -0.813 30.898 31.823 -0.188 0.000 0.646 123 V HN 0.512 nan 8.190 nan 0.000 0.447 124 R N -0.106 120.110 120.500 -0.474 0.000 2.080 124 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 124 R C 2.316 178.371 176.300 -0.408 0.000 1.137 124 R CA 2.000 57.733 56.100 -0.611 0.000 0.943 124 R CB -0.281 29.788 30.300 -0.385 0.000 0.846 124 R HN 0.513 nan 8.270 nan 0.000 0.431 125 E N 0.230 120.291 120.200 -0.231 0.000 2.072 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 125 E C 1.911 178.401 176.600 -0.183 0.000 0.985 125 E CA 1.193 57.501 56.400 -0.154 0.000 0.801 125 E CB -0.293 29.352 29.700 -0.090 0.000 0.750 125 E HN 0.465 nan 8.360 nan 0.000 0.452 126 A N 1.702 124.395 122.820 -0.211 0.000 1.877 126 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 126 A C 2.462 179.901 177.584 -0.241 0.000 1.186 126 A CA 2.237 54.151 52.037 -0.204 0.000 0.620 126 A CB -0.703 18.177 19.000 -0.201 0.000 0.822 126 A HN 0.271 nan 8.150 nan 0.000 0.443 127 A N -0.261 122.332 122.820 -0.379 0.000 1.908 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 127 A C 2.101 179.548 177.584 -0.228 0.000 1.181 127 A CA 2.014 53.818 52.037 -0.388 0.000 0.627 127 A CB -0.468 17.982 19.000 -0.916 0.000 0.818 127 A HN 0.557 nan 8.150 nan 0.000 0.445 128 K N -0.993 119.291 120.400 -0.194 0.000 2.097 128 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 128 K C 2.472 179.009 176.600 -0.105 0.000 1.049 128 K CA 1.422 57.661 56.287 -0.080 0.000 0.933 128 K CB -0.196 32.300 32.500 -0.007 0.000 0.717 128 K HN 0.451 nan 8.250 nan 0.000 0.442 129 Q N -0.235 119.494 119.800 -0.119 0.000 2.119 129 Q HA -0.113 4.227 4.340 -0.000 0.000 0.201 129 Q C 1.987 177.932 176.000 -0.091 0.000 0.972 129 Q CA 1.450 57.193 55.803 -0.099 0.000 0.847 129 Q CB -0.340 28.340 28.738 -0.097 0.000 0.903 129 Q HN 0.583 nan 8.270 nan 0.000 0.433 130 C N 0.690 119.927 119.300 -0.106 0.000 2.626 130 C HA 0.252 4.712 4.460 -0.000 0.000 0.266 130 C C 0.351 175.296 174.990 -0.076 0.000 1.317 130 C CA -0.272 58.696 59.018 -0.084 0.000 1.716 130 C CB -0.688 26.999 27.740 -0.089 0.000 1.819 130 C HN 0.535 nan 8.230 nan 0.000 0.578 131 K N 0.821 121.150 120.400 -0.119 0.000 3.257 131 K HA -0.225 4.094 4.320 -0.000 0.000 0.270 131 K C -0.167 176.304 176.600 -0.215 0.000 0.984 131 K CA 0.717 56.883 56.287 -0.201 0.000 0.739 131 K CB -1.335 31.120 32.500 -0.075 0.000 1.351 131 K HN 0.716 nan 8.250 nan 0.000 0.463 132 R N 0.925 121.328 120.500 -0.161 0.000 2.239 132 R HA 0.240 4.580 4.340 -0.000 0.000 0.332 132 R C 0.624 176.984 176.300 0.100 0.000 0.988 132 R CA -0.371 55.730 56.100 0.001 0.000 0.859 132 R CB 0.339 30.649 30.300 0.017 0.000 1.148 132 R HN 0.137 nan 8.270 nan 0.000 0.482 133 Y N 3.151 123.553 120.300 0.170 0.000 2.420 133 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 133 Y C 0.544 176.478 175.900 0.057 0.000 1.119 133 Y CA 0.332 58.507 58.100 0.125 0.000 1.229 133 Y CB 0.444 38.914 38.460 0.016 0.000 1.026 133 Y HN 0.379 nan 8.280 nan 0.000 0.554 134 L N 0.828 122.190 121.223 0.232 0.000 2.277 134 L HA 0.411 4.751 4.340 -0.000 0.000 0.284 134 L C -1.131 175.902 176.870 0.272 0.000 1.028 134 L CA -0.772 54.154 54.840 0.143 0.000 0.835 134 L CB -0.153 41.953 42.059 0.079 0.000 1.215 134 L HN -0.212 nan 8.230 nan 0.000 0.425 135 F N 5.697 125.673 119.950 0.043 0.000 2.410 135 F HA 0.471 4.998 4.527 -0.000 0.000 0.334 135 F C -1.596 174.194 175.800 -0.018 0.000 1.134 135 F CA -2.679 55.320 58.000 -0.001 0.000 1.227 135 F CB -0.297 38.697 39.000 -0.009 0.000 1.194 135 F HN 0.434 nan 8.300 nan 0.000 0.571 136 P HA 0.014 nan 4.420 nan 0.000 0.269 136 P C -0.461 176.848 177.300 0.016 0.000 1.209 136 P CA -0.259 62.855 63.100 0.024 0.000 0.776 136 P CB 0.659 32.330 31.700 -0.048 0.000 0.876 137 K N 1.165 121.539 120.400 -0.044 0.000 2.126 137 K HA 0.387 4.707 4.320 -0.000 0.000 0.257 137 K C 0.106 176.595 176.600 -0.185 0.000 1.007 137 K CA -0.640 55.598 56.287 -0.081 0.000 0.928 137 K CB 0.694 33.134 32.500 -0.100 0.000 1.013 137 K HN 0.399 nan 8.250 nan 0.000 0.473 138 V N -1.967 117.847 119.914 -0.167 0.000 2.656 138 V HA 0.766 4.885 4.120 -0.000 0.000 0.307 138 V C -0.400 175.545 176.094 -0.248 0.000 1.051 138 V CA -0.554 61.613 62.300 -0.222 0.000 0.893 138 V CB 1.980 33.807 31.823 0.006 0.000 0.999 138 V HN 0.671 nan 8.190 nan 0.000 0.426 139 S N 2.747 118.240 115.700 -0.344 0.000 2.618 139 S HA 0.830 5.300 4.470 -0.000 0.000 0.277 139 S C -1.062 173.497 174.600 -0.068 0.000 1.138 139 S CA -0.446 57.627 58.200 -0.211 0.000 0.844 139 S CB 1.659 64.751 63.200 -0.180 0.000 1.127 139 S HN 0.653 nan 8.310 nan 0.000 0.474 140 F N 1.359 121.455 119.950 0.242 0.000 2.371 140 F HA 0.671 5.198 4.527 -0.000 0.000 0.329 140 F C -0.038 175.954 175.800 0.319 0.000 1.107 140 F CA -0.808 57.365 58.000 0.290 0.000 1.137 140 F CB 0.657 39.781 39.000 0.207 0.000 1.214 140 F HN 0.274 nan 8.300 nan 0.000 0.536 141 L N 1.797 123.337 121.223 0.528 0.000 2.406 141 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 141 L C 0.404 177.463 176.870 0.314 0.000 0.980 141 L CA -0.264 54.793 54.840 0.361 0.000 0.831 141 L CB 1.429 43.669 42.059 0.301 0.000 1.253 141 L HN 0.633 nan 8.230 nan 0.000 0.406 142 E N 3.169 123.477 120.200 0.181 0.000 2.076 142 E HA 0.097 4.447 4.350 -0.000 0.000 0.190 142 E C -0.332 176.344 176.600 0.127 0.000 0.979 142 E CA 1.401 57.885 56.400 0.140 0.000 0.807 142 E CB 0.385 30.123 29.700 0.063 0.000 0.761 142 E HN 0.592 nan 8.360 nan 0.000 0.454 143 K N -0.161 120.216 120.400 -0.039 0.000 2.375 143 K HA 0.378 4.697 4.320 -0.000 0.000 0.249 143 K C -0.804 175.522 176.600 -0.456 0.000 0.942 143 K CA -0.640 55.545 56.287 -0.169 0.000 0.806 143 K CB 1.787 34.197 32.500 -0.151 0.000 1.227 143 K HN -0.046 nan 8.250 nan 0.000 0.430 144 L N 3.223 124.134 121.223 -0.519 0.000 2.416 144 L HA 0.127 4.467 4.340 -0.000 0.000 0.243 144 L C -0.357 175.984 176.870 -0.881 0.000 1.373 144 L CA 0.517 54.933 54.840 -0.707 0.000 1.227 144 L CB -0.611 41.249 42.059 -0.331 0.000 1.428 144 L HN 0.449 nan 8.230 nan 0.000 0.425 145 E N 0.945 120.464 120.200 -1.135 0.000 2.234 145 E HA 0.666 5.016 4.350 -0.000 0.000 0.266 145 E C -1.241 174.736 176.600 -1.038 0.000 0.877 145 E CA -0.565 55.337 56.400 -0.831 0.000 0.758 145 E CB 2.087 31.542 29.700 -0.409 0.000 1.170 145 E HN 0.041 nan 8.360 nan 0.000 0.415 146 F N 0.003 119.887 119.950 -0.111 0.000 2.685 146 F HA 0.458 4.984 4.527 -0.000 0.000 0.315 146 F C 0.042 175.792 175.800 -0.082 0.000 1.126 146 F CA -0.981 56.947 58.000 -0.120 0.000 0.950 146 F CB 1.617 40.542 39.000 -0.125 0.000 1.360 146 F HN 0.326 nan 8.300 nan 0.000 0.469 147 S N -0.015 115.772 115.700 0.145 0.000 2.600 147 S HA 0.921 5.391 4.470 -0.000 0.000 0.300 147 S C -0.197 174.433 174.600 0.051 0.000 1.087 147 S CA -0.071 58.172 58.200 0.072 0.000 0.965 147 S CB 1.586 64.807 63.200 0.035 0.000 1.089 147 S HN 2.111 nan 8.310 nan 0.000 0.496 148 G N 1.999 110.815 108.800 0.027 0.000 2.632 148 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.224 148 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.224 148 G C -0.579 174.315 174.900 -0.009 0.000 1.341 148 G CA -0.337 44.766 45.100 0.005 0.000 0.880 148 G HN 1.045 nan 8.290 nan 0.000 0.566 149 N N 0.066 118.750 118.700 -0.026 0.000 2.431 149 N HA 0.412 5.151 4.740 -0.000 0.000 0.265 149 N C 0.008 175.471 175.510 -0.080 0.000 1.184 149 N CA 0.306 53.333 53.050 -0.038 0.000 0.943 149 N CB 0.766 39.233 38.487 -0.032 0.000 1.080 149 N HN 0.779 nan 8.380 nan 0.000 0.477 150 V N 4.769 124.626 119.914 -0.094 0.000 2.604 150 V HA 0.500 4.620 4.120 -0.000 0.000 0.305 150 V C 0.055 176.083 176.094 -0.110 0.000 1.043 150 V CA -0.884 61.311 62.300 -0.175 0.000 0.888 150 V CB 1.936 33.592 31.823 -0.279 0.000 0.995 150 V HN 0.406 nan 8.190 nan 0.000 0.429 151 I N 2.779 123.284 120.570 -0.108 0.000 2.406 151 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 151 I C 0.054 176.151 176.117 -0.034 0.000 0.999 151 I CA -0.133 61.139 61.300 -0.047 0.000 1.124 151 I CB 1.923 39.913 38.000 -0.017 0.000 1.289 151 I HN 0.555 nan 8.210 nan 0.000 0.441 152 T N 6.733 121.288 114.554 0.003 0.000 2.758 152 T HA 0.325 4.675 4.350 -0.000 0.000 0.285 152 T C -0.121 174.645 174.700 0.111 0.000 0.981 152 T CA -0.384 61.754 62.100 0.063 0.000 0.965 152 T CB 1.296 70.183 68.868 0.031 0.000 0.927 152 T HN 0.309 nan 8.240 nan 0.000 0.448 153 L N 4.553 125.858 121.223 0.138 0.000 2.334 153 L HA 0.360 4.700 4.340 -0.000 0.000 0.286 153 L C -0.151 176.823 176.870 0.172 0.000 1.108 153 L CA -0.533 54.381 54.840 0.123 0.000 0.875 153 L CB -0.263 41.846 42.059 0.082 0.000 1.246 153 L HN 0.456 nan 8.230 nan 0.000 0.439 154 D N 3.797 124.315 120.400 0.197 0.000 2.336 154 D HA 0.084 4.723 4.640 -0.000 0.000 0.249 154 D C 1.053 177.380 176.300 0.044 0.000 1.213 154 D CA 0.102 54.215 54.000 0.189 0.000 0.870 154 D CB 0.790 41.742 40.800 0.254 0.000 1.076 154 D HN 0.613 nan 8.370 nan 0.000 0.483 155 L N 2.629 123.826 121.223 -0.044 0.000 2.217 155 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 155 L C 1.184 178.045 176.870 -0.015 0.000 1.107 155 L CA 0.646 55.475 54.840 -0.018 0.000 0.783 155 L CB 0.026 42.072 42.059 -0.021 0.000 0.919 155 L HN 0.330 nan 8.230 nan 0.000 0.442 156 D N 0.134 120.516 120.400 -0.031 0.000 2.340 156 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 156 D C 0.545 176.851 176.300 0.010 0.000 1.039 156 D CA 0.423 54.414 54.000 -0.014 0.000 0.866 156 D CB 0.474 41.259 40.800 -0.024 0.000 0.913 156 D HN 0.227 nan 8.370 nan 0.000 0.523 157 A N -0.260 122.574 122.820 0.024 0.000 2.459 157 A HA 0.489 4.809 4.320 -0.000 0.000 0.296 157 A C -0.460 177.140 177.584 0.026 0.000 1.039 157 A CA -0.562 51.491 52.037 0.027 0.000 0.698 157 A CB 1.703 20.726 19.000 0.038 0.000 1.261 157 A HN -0.088 nan 8.150 nan 0.000 0.405 158 S N 0.684 116.392 115.700 0.013 0.000 2.565 158 S HA 0.658 5.128 4.470 -0.000 0.000 0.274 158 S C 0.389 174.993 174.600 0.008 0.000 1.309 158 S CA 0.765 58.969 58.200 0.007 0.000 1.043 158 S CB 0.836 64.032 63.200 -0.007 0.000 0.939 158 S HN 1.568 nan 8.310 nan 0.000 0.504 159 Q N 2.487 122.291 119.800 0.007 0.000 2.873 159 Q HA 0.482 4.822 4.340 -0.000 0.000 0.297 159 Q C -0.486 175.508 176.000 -0.009 0.000 1.064 159 Q CA -0.823 54.983 55.803 0.004 0.000 0.816 159 Q CB 0.348 nan 28.738 nan 0.000 1.481 159 Q HN 0.881 nan 8.270 nan 0.000 0.488 160 N N 0.725 119.418 118.700 -0.011 0.000 2.402 160 N HA 0.165 4.905 4.740 -0.000 0.000 0.259 160 N C 0.704 176.198 175.510 -0.027 0.000 1.167 160 N CA -0.223 52.811 53.050 -0.026 0.000 0.949 160 N CB 0.415 38.889 38.487 -0.022 0.000 1.212 160 N HN 0.580 nan 8.380 nan 0.000 0.493 161 L N 5.327 126.517 121.223 -0.056 0.000 2.056 161 L HA -0.057 4.282 4.340 -0.000 0.000 0.207 161 L C 1.691 178.521 176.870 -0.067 0.000 1.078 161 L CA 1.584 56.389 54.840 -0.058 0.000 0.749 161 L CB -0.126 41.858 42.059 -0.125 0.000 0.901 161 L HN 0.655 nan 8.230 nan 0.000 0.433 162 L N -0.429 120.700 121.223 -0.157 0.000 2.376 162 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 162 L C 2.374 179.246 176.870 0.003 0.000 1.133 162 L CA 0.978 55.739 54.840 -0.132 0.000 0.816 162 L CB -1.454 40.495 42.059 -0.183 0.000 0.933 162 L HN 0.499 nan 8.230 nan 0.000 0.449 163 D N 0.472 120.872 120.400 -0.000 0.000 2.289 163 D HA 0.322 4.962 4.640 -0.000 0.000 0.207 163 D C 1.292 177.613 176.300 0.035 0.000 0.966 163 D CA 0.590 54.600 54.000 0.017 0.000 0.868 163 D CB 0.046 40.848 40.800 0.004 0.000 0.943 163 D HN 0.371 nan 8.370 nan 0.000 0.514 164 A N 0.326 123.175 122.820 0.048 0.000 2.531 164 A HA 0.395 4.715 4.320 -0.000 0.000 0.236 164 A C 0.374 177.989 177.584 0.052 0.000 1.062 164 A CA 0.051 52.118 52.037 0.049 0.000 0.760 164 A CB -0.250 18.786 19.000 0.060 0.000 0.995 164 A HN 0.450 nan 8.150 nan 0.000 0.501 165 N N 0.972 119.689 118.700 0.029 0.000 2.497 165 N HA 0.351 5.091 4.740 -0.000 0.000 0.271 165 N C 0.084 175.601 175.510 0.011 0.000 1.142 165 N CA -0.016 53.045 53.050 0.019 0.000 0.965 165 N CB 0.287 38.779 38.487 0.009 0.000 1.077 165 N HN 0.518 nan 8.380 nan 0.000 0.462 166 L N 1.476 122.700 121.223 0.002 0.000 3.069 166 L HA 0.299 4.639 4.340 -0.000 0.000 0.271 166 L C 0.099 176.953 176.870 -0.026 0.000 1.201 166 L CA -0.298 54.531 54.840 -0.018 0.000 1.015 166 L CB 0.044 42.080 42.059 -0.038 0.000 1.371 166 L HN 0.475 nan 8.230 nan 0.000 0.574 167 E N 2.069 122.259 120.200 -0.017 0.000 2.529 167 E HA 0.249 4.599 4.350 -0.000 0.000 0.259 167 E C 0.879 177.468 176.600 -0.019 0.000 0.966 167 E CA 1.052 57.442 56.400 -0.017 0.000 0.937 167 E CB 0.647 30.340 29.700 -0.011 0.000 0.923 167 E HN 0.366 nan 8.360 nan 0.000 0.468 168 G N 3.021 111.809 108.800 -0.019 0.000 2.741 168 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.222 168 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.222 168 G C -0.072 174.816 174.900 -0.021 0.000 1.364 168 G CA -0.239 44.851 45.100 -0.017 0.000 0.866 168 G HN 0.519 nan 8.290 nan 0.000 0.555 169 S N -0.602 115.089 115.700 -0.015 0.000 2.626 169 S HA 0.325 4.795 4.470 -0.000 0.000 0.303 169 S C 0.766 175.350 174.600 -0.028 0.000 1.256 169 S CA 0.567 58.757 58.200 -0.015 0.000 1.069 169 S CB -0.302 62.896 63.200 -0.004 0.000 0.807 169 S HN 2.042 nan 8.310 nan 0.000 0.500 170 I N 2.734 123.283 120.570 -0.035 0.000 2.509 170 I HA 0.728 4.897 4.170 -0.000 0.000 0.293 170 I C -0.154 175.921 176.117 -0.070 0.000 1.020 170 I CA -0.593 60.673 61.300 -0.056 0.000 1.088 170 I CB 1.295 39.264 38.000 -0.053 0.000 1.267 170 I HN 0.543 nan 8.210 nan 0.000 0.430 171 T N 5.518 119.991 114.554 -0.134 0.000 2.767 171 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 171 T C -0.118 174.462 174.700 -0.200 0.000 0.973 171 T CA -0.321 61.659 62.100 -0.199 0.000 0.996 171 T CB 1.040 69.658 68.868 -0.416 0.000 0.927 171 T HN 0.791 nan 8.240 nan 0.000 0.456 172 V N 4.147 123.991 119.914 -0.116 0.000 2.394 172 V HA 0.370 4.490 4.120 -0.000 0.000 0.282 172 V C 0.045 176.113 176.094 -0.042 0.000 1.031 172 V CA -0.792 61.466 62.300 -0.070 0.000 0.881 172 V CB 1.645 33.458 31.823 -0.018 0.000 0.982 172 V HN 0.671 nan 8.190 nan 0.000 0.451 173 V N 5.915 125.823 119.914 -0.010 0.000 2.294 173 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 173 V C 0.107 176.324 176.094 0.204 0.000 1.027 173 V CA -0.504 61.869 62.300 0.121 0.000 0.823 173 V CB 1.457 33.359 31.823 0.131 0.000 1.030 173 V HN 0.657 nan 8.190 nan 0.000 0.457 174 V N 4.744 124.778 119.914 0.201 0.000 2.508 174 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 174 V C 1.250 177.394 176.094 0.082 0.000 1.041 174 V CA 0.107 62.501 62.300 0.156 0.000 1.016 174 V CB 1.018 32.933 31.823 0.154 0.000 0.984 174 V HN 0.875 nan 8.190 nan 0.000 0.478 175 G N 6.574 115.326 108.800 -0.080 0.000 2.569 175 G HA2 0.462 4.421 3.960 -0.000 0.000 0.249 175 G HA3 0.462 4.421 3.960 -0.000 0.000 0.249 175 G C -2.371 172.138 174.900 -0.653 0.000 1.216 175 G CA -0.884 43.840 45.100 -0.626 0.000 0.845 175 G HN 0.605 nan 8.290 nan 0.000 0.568 176 P HA 0.131 nan 4.420 nan 0.000 0.276 176 P C 0.494 177.580 177.300 -0.358 0.000 1.244 176 P CA -0.318 62.458 63.100 -0.541 0.000 0.801 176 P CB 1.791 33.197 31.700 -0.490 0.000 1.006 177 E N 1.585 121.647 120.200 -0.230 0.000 2.085 177 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 177 E C 1.795 178.299 176.600 -0.161 0.000 0.994 177 E CA 1.626 57.900 56.400 -0.210 0.000 0.801 177 E CB -0.777 28.798 29.700 -0.209 0.000 0.743 177 E HN 0.698 nan 8.360 nan 0.000 0.453 178 G N -0.178 108.549 108.800 -0.121 0.000 2.985 178 G HA2 0.329 4.289 3.960 -0.000 0.000 0.209 178 G HA3 0.329 4.289 3.960 -0.000 0.000 0.209 178 G C 0.444 175.286 174.900 -0.096 0.000 1.165 178 G CA 0.291 45.344 45.100 -0.078 0.000 0.776 178 G HN 0.570 nan 8.290 nan 0.000 0.541 179 G N -0.812 107.870 108.800 -0.197 0.000 2.690 179 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.686 179 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.686 179 G C -0.389 174.391 174.900 -0.201 0.000 1.277 179 G CA -1.046 43.912 45.100 -0.237 0.000 0.799 179 G HN 0.257 nan 8.290 nan 0.000 0.613 180 F N 1.627 121.568 119.950 -0.016 0.000 2.572 180 F HA 0.458 4.985 4.527 -0.000 0.000 0.370 180 F C 1.758 177.600 175.800 0.071 0.000 1.103 180 F CA 0.321 58.351 58.000 0.051 0.000 1.286 180 F CB 0.798 39.837 39.000 0.065 0.000 1.105 180 F HN 0.826 nan 8.300 nan 0.000 0.583 181 S N 0.807 116.685 115.700 0.296 0.000 2.617 181 S HA 0.076 4.545 4.470 -0.000 0.000 0.259 181 S C 1.043 175.750 174.600 0.178 0.000 1.301 181 S CA -0.300 58.015 58.200 0.192 0.000 0.984 181 S CB 0.988 64.290 63.200 0.169 0.000 0.954 181 S HN 0.533 nan 8.310 nan 0.000 0.572 182 E N 0.078 120.349 120.200 0.118 0.000 2.152 182 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 182 E C 1.983 178.627 176.600 0.072 0.000 0.983 182 E CA 1.132 57.585 56.400 0.088 0.000 0.818 182 E CB -0.485 29.253 29.700 0.063 0.000 0.758 182 E HN 0.702 nan 8.360 nan 0.000 0.467 183 K N 0.350 120.797 120.400 0.078 0.000 2.026 183 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 183 K C 2.303 178.942 176.600 0.064 0.000 1.048 183 K CA 1.714 58.038 56.287 0.062 0.000 0.929 183 K CB -0.094 32.446 32.500 0.067 0.000 0.713 183 K HN 0.262 nan 8.250 nan 0.000 0.439 184 E N -0.151 120.119 120.200 0.116 0.000 2.085 184 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 184 E C 2.158 178.737 176.600 -0.036 0.000 0.994 184 E CA 1.050 57.519 56.400 0.115 0.000 0.801 184 E CB -0.018 29.883 29.700 0.335 0.000 0.743 184 E HN 0.191 nan 8.360 nan 0.000 0.453 185 R N 0.575 121.067 120.500 -0.012 0.000 2.075 185 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 185 R C 2.607 178.866 176.300 -0.069 0.000 1.126 185 R CA 1.759 57.802 56.100 -0.094 0.000 0.963 185 R CB -0.126 30.192 30.300 0.030 0.000 0.858 185 R HN 0.218 nan 8.270 nan 0.000 0.435 186 E N 1.090 121.279 120.200 -0.019 0.000 2.058 186 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 186 E C 1.865 178.448 176.600 -0.028 0.000 0.997 186 E CA 1.387 57.778 56.400 -0.015 0.000 0.801 186 E CB -0.889 28.812 29.700 0.002 0.000 0.746 186 E HN 0.440 nan 8.360 nan 0.000 0.450 187 L N -0.714 120.491 121.223 -0.030 0.000 2.079 187 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 187 L C 2.703 179.549 176.870 -0.040 0.000 1.081 187 L CA 1.361 56.181 54.840 -0.034 0.000 0.752 187 L CB -0.067 41.973 42.059 -0.032 0.000 0.896 187 L HN 0.370 nan 8.230 nan 0.000 0.433 188 L N -1.841 119.331 121.223 -0.084 0.000 2.307 188 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 188 L C 2.868 179.690 176.870 -0.079 0.000 1.099 188 L CA 0.079 54.861 54.840 -0.098 0.000 0.816 188 L CB -0.341 41.556 42.059 -0.269 0.000 0.952 188 L HN -0.001 nan 8.230 nan 0.000 0.455 189 R N -0.163 120.293 120.500 -0.074 0.000 2.066 189 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 189 R C 2.632 178.919 176.300 -0.021 0.000 1.131 189 R CA 1.323 57.398 56.100 -0.041 0.000 0.955 189 R CB -1.355 28.928 30.300 -0.029 0.000 0.851 189 R HN 0.684 nan 8.270 nan 0.000 0.432 190 S N 0.590 116.279 115.700 -0.018 0.000 2.474 190 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 190 S C 1.783 176.383 174.600 -0.001 0.000 0.997 190 S CA 1.503 59.698 58.200 -0.009 0.000 0.949 190 S CB -0.165 63.029 63.200 -0.010 0.000 0.766 190 S HN 0.549 nan 8.310 nan 0.000 0.517 191 S N -0.258 115.446 115.700 0.006 0.000 2.604 191 S HA 0.275 4.745 4.470 -0.000 0.000 0.235 191 S C 0.602 175.224 174.600 0.036 0.000 1.043 191 S CA 0.259 58.477 58.200 0.031 0.000 0.997 191 S CB 0.262 63.497 63.200 0.058 0.000 0.956 191 S HN 0.768 nan 8.310 nan 0.000 0.535 192 T N -0.778 113.783 114.554 0.012 0.000 2.804 192 T HA 0.633 4.983 4.350 -0.000 0.000 0.290 192 T C -1.087 173.604 174.700 -0.015 0.000 1.099 192 T CA -0.501 61.593 62.100 -0.009 0.000 1.011 192 T CB 1.581 70.432 68.868 -0.027 0.000 1.291 192 T HN -0.059 nan 8.240 nan 0.000 0.523 193 T N 1.874 116.417 114.554 -0.018 0.000 2.770 193 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 193 T C -0.209 174.491 174.700 0.000 0.000 0.988 193 T CA -0.561 61.535 62.100 -0.007 0.000 0.957 193 T CB 0.096 68.962 68.868 -0.003 0.000 0.930 193 T HN 0.527 nan 8.240 nan 0.000 0.443 194 I N 4.198 124.772 120.570 0.007 0.000 2.392 194 I HA 0.684 4.854 4.170 -0.000 0.000 0.295 194 I C 0.313 176.450 176.117 0.033 0.000 0.985 194 I CA -0.977 60.338 61.300 0.025 0.000 1.221 194 I CB 1.312 39.327 38.000 0.025 0.000 1.366 194 I HN 0.380 nan 8.210 nan 0.000 0.467 202 L N 3.435 124.652 121.223 -0.009 0.000 2.439 202 L HA 0.596 4.936 4.340 -0.000 0.000 0.261 202 L C 1.147 178.015 176.870 -0.003 0.000 1.153 202 L CA -0.745 54.087 54.840 -0.013 0.000 0.808 202 L CB 0.651 42.696 42.059 -0.024 0.000 1.126 202 L HN 0.907 nan 8.230 nan 0.000 0.460 203 R N 0.640 121.135 120.500 -0.009 0.000 2.474 203 R HA -0.207 4.132 4.340 -0.000 0.000 0.290 203 R C 0.940 177.242 176.300 0.003 0.000 0.918 203 R CA 0.392 56.491 56.100 -0.001 0.000 1.130 203 R CB 0.031 30.312 30.300 -0.032 0.000 0.881 203 R HN 0.503 nan 8.270 nan 0.000 0.416 204 F N 3.794 123.686 119.950 -0.096 0.000 2.048 204 F HA -0.348 4.179 4.527 -0.000 0.000 0.296 204 F C 1.357 177.097 175.800 -0.099 0.000 1.109 204 F CA 2.424 60.365 58.000 -0.098 0.000 1.214 204 F CB -0.054 38.869 39.000 -0.128 0.000 0.963 204 F HN 0.704 nan 8.300 nan 0.000 0.491 205 E N -0.654 119.187 120.200 -0.600 0.000 2.153 205 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 205 E C 2.146 178.581 176.600 -0.275 0.000 0.988 205 E CA 1.690 57.624 56.400 -0.777 0.000 0.811 205 E CB -0.322 28.870 29.700 -0.848 0.000 0.746 205 E HN 0.496 nan 8.360 nan 0.000 0.466 206 T N 0.916 115.361 114.554 -0.182 0.000 2.770 206 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 206 T C 2.065 176.718 174.700 -0.077 0.000 1.039 206 T CA 1.124 63.173 62.100 -0.085 0.000 1.142 206 T CB -0.222 68.608 68.868 -0.062 0.000 0.868 206 T HN 0.228 nan 8.240 nan 0.000 0.435 207 A N 1.602 124.366 122.820 -0.094 0.000 1.908 207 A HA 0.050 4.370 4.320 -0.000 0.000 0.218 207 A C 2.615 180.156 177.584 -0.071 0.000 1.181 207 A CA 2.016 54.013 52.037 -0.067 0.000 0.627 207 A CB -1.115 17.858 19.000 -0.046 0.000 0.818 207 A HN 0.517 nan 8.150 nan 0.000 0.445 208 A N -0.395 122.343 122.820 -0.136 0.000 1.898 208 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 208 A C 2.134 179.685 177.584 -0.055 0.000 1.181 208 A CA 1.418 53.392 52.037 -0.105 0.000 0.620 208 A CB -0.522 18.365 19.000 -0.188 0.000 0.819 208 A HN 0.492 nan 8.150 nan 0.000 0.442 209 I N -1.033 119.518 120.570 -0.032 0.000 2.202 209 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 209 I C 2.406 178.519 176.117 -0.007 0.000 1.091 209 I CA 1.026 62.314 61.300 -0.020 0.000 1.368 209 I CB -0.200 37.810 38.000 0.017 0.000 1.058 209 I HN 0.339 nan 8.210 nan 0.000 0.410 210 L N 0.246 121.466 121.223 -0.006 0.000 2.046 210 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 210 L C 2.475 179.372 176.870 0.045 0.000 1.077 210 L CA 2.079 56.926 54.840 0.011 0.000 0.747 210 L CB -0.751 41.299 42.059 -0.015 0.000 0.896 210 L HN 0.174 nan 8.230 nan 0.000 0.432 211 T N -1.490 113.080 114.554 0.027 0.000 2.668 211 T HA -0.128 4.222 4.350 -0.000 0.000 0.262 211 T C 1.895 176.641 174.700 0.077 0.000 1.045 211 T CA 1.689 63.823 62.100 0.057 0.000 1.152 211 T CB -0.342 68.543 68.868 0.029 0.000 0.864 211 T HN 0.155 nan 8.240 nan 0.000 0.419 212 V N 1.354 121.285 119.914 0.027 0.000 2.427 212 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 212 V C 2.833 178.928 176.094 0.002 0.000 1.051 212 V CA 1.817 64.119 62.300 0.004 0.000 1.048 212 V CB -1.284 30.521 31.823 -0.031 0.000 0.666 212 V HN 0.606 nan 8.190 nan 0.000 0.456 213 G N -1.225 107.582 108.800 0.013 0.000 2.408 213 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 213 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 213 G C 1.531 176.458 174.900 0.045 0.000 1.150 213 G CA 0.987 46.094 45.100 0.012 0.000 0.776 213 G HN 0.552 nan 8.290 nan 0.000 0.542 214 Y N 1.302 121.585 120.300 -0.030 0.000 2.145 214 Y HA -0.064 4.486 4.550 -0.000 0.000 0.286 214 Y C 2.515 178.401 175.900 -0.023 0.000 1.145 214 Y CA 1.323 59.408 58.100 -0.024 0.000 1.148 214 Y CB -0.270 38.178 38.460 -0.021 0.000 0.981 214 Y HN 0.177 nan 8.280 nan 0.000 0.507 215 I N 0.338 120.836 120.570 -0.120 0.000 2.163 215 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 215 I C 2.714 178.716 176.117 -0.192 0.000 1.085 215 I CA 1.431 62.606 61.300 -0.207 0.000 1.347 215 I CB -0.813 37.160 38.000 -0.045 0.000 1.044 215 I HN 0.351 nan 8.210 nan 0.000 0.408 216 A N 0.596 123.347 122.820 -0.115 0.000 1.908 216 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 216 A C 2.355 179.872 177.584 -0.112 0.000 1.181 216 A CA 1.451 53.431 52.037 -0.095 0.000 0.627 216 A CB -0.877 18.084 19.000 -0.065 0.000 0.818 216 A HN 0.392 nan 8.150 nan 0.000 0.445 217 L N -1.193 119.952 121.223 -0.131 0.000 1.989 217 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 217 L C 2.681 179.449 176.870 -0.171 0.000 1.071 217 L CA 2.094 56.858 54.840 -0.128 0.000 0.749 217 L CB -0.306 41.688 42.059 -0.107 0.000 0.890 217 L HN 0.306 nan 8.230 nan 0.000 0.431 218 K N 0.036 120.255 120.400 -0.300 0.000 2.057 218 K HA -0.152 4.167 4.320 -0.000 0.000 0.207 218 K C 1.789 178.286 176.600 -0.172 0.000 1.049 218 K CA 1.307 57.420 56.287 -0.290 0.000 0.931 218 K CB 0.037 32.244 32.500 -0.489 0.000 0.714 218 K HN -0.043 nan 8.250 nan 0.000 0.440 219 K N 0.564 120.872 120.400 -0.154 0.000 2.487 219 K HA 0.029 4.349 4.320 -0.000 0.000 0.192 219 K C -0.138 176.417 176.600 -0.074 0.000 1.027 219 K CA 0.249 56.477 56.287 -0.099 0.000 1.054 219 K CB 0.250 32.698 32.500 -0.088 0.000 0.824 219 K HN 0.236 nan 8.250 nan 0.000 0.510 220 Q N 0.011 119.763 119.800 -0.078 0.000 2.461 220 Q HA -0.215 4.125 4.340 -0.000 0.000 0.273 220 Q C 0.599 176.571 176.000 -0.047 0.000 1.163 220 Q CA 0.624 56.393 55.803 -0.057 0.000 0.929 220 Q CB -0.511 28.199 28.738 -0.046 0.000 1.334 220 Q HN 0.062 nan 8.270 nan 0.000 0.499 221 K N -0.438 119.932 120.400 -0.051 0.000 2.296 221 K HA 0.075 4.394 4.320 -0.000 0.000 0.200 221 K C 1.223 177.801 176.600 -0.036 0.000 1.048 221 K CA 1.224 57.487 56.287 -0.041 0.000 0.966 221 K CB 0.164 32.638 32.500 -0.044 0.000 0.754 221 K HN 0.626 nan 8.250 nan 0.000 0.466 222 I N 0.000 120.545 120.570 -0.041 0.000 2.984 222 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 222 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 222 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494