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 1a3y_1_B DATA FIRST_RESID 11 DATA SEQUENCE ELSGKWITSY IGSSDLEKIG ENAPFQVFMR SIEFDDKESK VYLNFFSKEN DATA SEQUENCE GIcEEFSLIG TKQEGNTYDV NYAGNNKFVV SYASETALII SNINVDEEGD DATA SEQUENCE KTIMTGLLGK GTDIEDQDLE KFKEVTRENG IPEENIVNII ERDDcPA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.713 176.600 0.189 0.000 1.382 11 E CA 0.000 56.470 56.400 0.117 0.000 0.976 11 E CB 0.000 29.756 29.700 0.094 0.000 0.812 12 L N -2.338 119.009 121.223 0.207 0.000 2.693 12 L HA 0.310 nan 4.340 nan 0.000 0.242 12 L C -0.779 176.409 176.870 0.530 0.000 1.157 12 L CA -0.018 55.014 54.840 0.320 0.000 0.929 12 L CB 0.069 42.193 42.059 0.109 0.000 1.103 12 L HN -0.062 8.254 8.230 0.142 0.000 0.430 13 S N -0.692 115.272 115.700 0.440 0.000 2.437 13 S HA 0.516 nan 4.470 nan 0.000 0.305 13 S C -0.686 174.104 174.600 0.316 0.000 1.109 13 S CA -0.710 57.748 58.200 0.430 0.000 1.099 13 S CB 1.106 64.488 63.200 0.302 0.000 1.004 13 S HN -0.490 7.892 8.310 0.316 0.117 0.475 14 G N 4.978 113.971 108.800 0.322 0.000 2.336 14 G HA2 0.096 nan 3.960 nan 0.000 0.286 14 G HA3 0.096 nan 3.960 nan 0.000 0.286 14 G C -3.505 171.351 174.900 -0.074 0.000 1.269 14 G CA 0.368 45.488 45.100 0.034 0.000 0.873 14 G HN -0.139 8.440 8.290 0.482 0.000 0.494 15 K N -1.197 119.044 120.400 -0.265 0.000 2.298 15 K HA 0.176 nan 4.320 nan 0.000 0.280 15 K C -1.497 174.797 176.600 -0.509 0.000 1.032 15 K CA -0.041 56.120 56.287 -0.210 0.000 0.958 15 K CB 0.837 33.252 32.500 -0.142 0.000 0.978 15 K HN 0.125 8.214 8.250 -0.268 0.000 0.472 16 W N 0.563 121.883 121.300 0.032 0.000 3.042 16 W HA 0.283 nan 4.660 nan 0.000 0.337 16 W C -1.034 175.506 176.519 0.035 0.000 1.086 16 W CA -1.025 56.339 57.345 0.032 0.000 1.236 16 W CB 2.835 32.309 29.460 0.024 0.000 1.381 16 W HN -0.538 7.634 8.180 0.170 0.110 0.472 17 I N 3.119 123.826 120.570 0.228 0.000 2.498 17 I HA 0.320 nan 4.170 nan 0.000 0.301 17 I C -0.068 176.133 176.117 0.141 0.000 0.984 17 I CA -2.651 58.748 61.300 0.165 0.000 1.204 17 I CB 1.698 39.764 38.000 0.112 0.000 1.362 17 I HN 0.657 8.877 8.210 0.205 0.113 0.471 18 T N 7.333 121.940 114.554 0.088 0.000 2.907 18 T HA 0.133 nan 4.350 nan 0.000 0.298 18 T C -0.423 174.263 174.700 -0.024 0.000 1.017 18 T CA 0.899 62.996 62.100 -0.004 0.000 1.118 18 T CB 0.131 68.938 68.868 -0.102 0.000 0.948 18 T HN 0.529 8.840 8.240 0.118 0.000 0.531 19 S N 3.925 119.584 115.700 -0.067 0.000 2.942 19 S HA 0.358 nan 4.470 nan 0.000 0.220 19 S C -1.164 173.250 174.600 -0.310 0.000 0.945 19 S CA 1.513 59.654 58.200 -0.100 0.000 0.851 19 S CB 3.025 66.257 63.200 0.055 0.000 0.820 19 S HN 0.488 8.751 8.310 -0.078 0.000 0.624 20 Y N -2.369 117.740 120.300 -0.318 0.000 2.602 20 Y HA 0.547 nan 4.550 nan 0.000 0.342 20 Y C -1.796 173.920 175.900 -0.308 0.000 1.029 20 Y CA -0.491 57.405 58.100 -0.341 0.000 1.080 20 Y CB 4.190 42.309 38.460 -0.569 0.000 1.284 20 Y HN -0.935 7.252 8.280 -0.155 0.000 0.485 21 I N -0.704 119.924 120.570 0.096 0.000 2.752 21 I HA 0.478 nan 4.170 nan 0.000 0.295 21 I C -2.076 174.215 176.117 0.290 0.000 1.219 21 I CA -0.713 60.681 61.300 0.156 0.000 1.030 21 I CB 4.759 42.770 38.000 0.018 0.000 1.259 21 I HN 0.348 8.657 8.210 0.165 0.000 0.423 22 G N 3.363 112.344 108.800 0.301 0.000 2.566 22 G HA2 0.728 nan 3.960 nan 0.000 0.311 22 G HA3 0.728 nan 3.960 nan 0.000 0.311 22 G C -3.075 171.858 174.900 0.055 0.000 1.322 22 G CA -1.261 43.942 45.100 0.172 0.000 0.969 22 G HN 0.404 8.876 8.290 0.303 0.000 0.490 23 S N 2.458 118.167 115.700 0.015 0.000 2.570 23 S HA 0.572 nan 4.470 nan 0.000 0.286 23 S C -0.658 173.918 174.600 -0.040 0.000 1.099 23 S CA -2.999 55.180 58.200 -0.035 0.000 0.913 23 S CB 2.129 65.301 63.200 -0.046 0.000 1.085 23 S HN -0.010 8.317 8.310 0.029 0.000 0.480 24 S N 1.087 116.751 115.700 -0.060 0.000 2.562 24 S HA 0.024 nan 4.470 nan 0.000 0.221 24 S C 0.179 174.754 174.600 -0.042 0.000 0.975 24 S CA 1.167 59.337 58.200 -0.050 0.000 0.918 24 S CB 0.828 63.994 63.200 -0.055 0.000 0.772 24 S HN 0.357 8.617 8.310 -0.082 0.000 0.531 25 D N 1.907 122.279 120.400 -0.047 0.000 2.473 25 D HA 0.141 nan 4.640 nan 0.000 0.253 25 D C -1.306 174.981 176.300 -0.021 0.000 1.233 25 D CA -0.942 53.038 54.000 -0.034 0.000 0.908 25 D CB 1.753 42.527 40.800 -0.044 0.000 1.170 25 D HN -0.616 7.657 8.370 -0.061 0.061 0.558 26 L N 3.767 124.986 121.223 -0.006 0.000 2.265 26 L HA -0.203 nan 4.340 nan 0.000 0.215 26 L C 1.153 178.032 176.870 0.016 0.000 1.117 26 L CA 1.940 56.785 54.840 0.008 0.000 0.782 26 L CB 0.410 42.477 42.059 0.013 0.000 0.914 26 L HN 0.505 8.731 8.230 -0.007 0.000 0.441 27 E N -1.622 118.585 120.200 0.013 0.000 2.511 27 E HA -0.161 nan 4.350 nan 0.000 0.196 27 E C 0.903 177.523 176.600 0.034 0.000 1.066 27 E CA 1.815 58.228 56.400 0.022 0.000 0.871 27 E CB -0.745 28.966 29.700 0.017 0.000 0.863 27 E HN -0.340 8.184 8.360 0.005 -0.161 0.520 28 K N -2.802 117.616 120.400 0.031 0.000 2.308 28 K HA 0.069 nan 4.320 nan 0.000 0.197 28 K C 0.260 176.924 176.600 0.106 0.000 1.049 28 K CA 0.480 56.806 56.287 0.064 0.000 0.991 28 K CB 0.803 33.309 32.500 0.011 0.000 0.836 28 K HN -0.399 7.780 8.250 0.014 0.079 0.500 29 I N -6.123 114.488 120.570 0.069 0.000 3.928 29 I HA 0.223 nan 4.170 nan 0.000 0.335 29 I C -0.188 175.958 176.117 0.049 0.000 1.325 29 I CA -0.590 60.749 61.300 0.065 0.000 1.107 29 I CB 0.167 38.193 38.000 0.044 0.000 1.014 29 I HN -1.003 7.233 8.210 0.043 0.000 0.400 30 G N 0.335 109.168 108.800 0.055 0.000 2.683 30 G HA2 -0.165 nan 3.960 nan 0.000 0.260 30 G HA3 -0.165 nan 3.960 nan 0.000 0.260 30 G C -1.289 173.654 174.900 0.072 0.000 1.238 30 G CA -0.688 44.445 45.100 0.055 0.000 0.934 30 G HN -0.621 7.636 8.290 0.057 0.067 0.534 31 E N -0.483 119.762 120.200 0.076 0.000 2.415 31 E HA -0.244 nan 4.350 nan 0.000 0.262 31 E C -0.053 176.605 176.600 0.096 0.000 1.038 31 E CA 1.519 57.977 56.400 0.097 0.000 0.921 31 E CB 0.278 30.026 29.700 0.080 0.000 0.950 31 E HN -0.142 8.256 8.360 0.064 0.000 0.438 32 N N 0.220 118.992 118.700 0.121 0.000 2.713 32 N HA -0.465 nan 4.740 nan 0.000 0.251 32 N C -1.355 174.220 175.510 0.108 0.000 1.117 32 N CA 1.098 54.217 53.050 0.114 0.000 0.770 32 N CB -1.133 37.404 38.487 0.084 0.000 1.137 32 N HN 0.506 9.079 8.380 0.148 -0.105 0.566 33 A N -2.039 120.846 122.820 0.109 0.000 2.295 33 A HA 0.478 nan 4.320 nan 0.000 0.318 33 A C -1.179 176.462 177.584 0.095 0.000 1.134 33 A CA -2.396 49.698 52.037 0.094 0.000 0.827 33 A CB 1.115 20.169 19.000 0.090 0.000 1.136 33 A HN -0.625 7.537 8.150 0.118 0.058 0.493 34 P HA -0.199 nan 4.420 nan 0.000 0.215 34 P C 0.479 177.710 177.300 -0.115 0.000 1.153 34 P CA 2.392 65.457 63.100 -0.058 0.000 0.853 34 P CB 0.375 31.979 31.700 -0.161 0.000 0.788 35 F N -4.031 115.913 119.950 -0.009 0.000 2.731 35 F HA 0.064 nan 4.527 nan 0.000 0.304 35 F C -0.212 175.520 175.800 -0.113 0.000 1.133 35 F CA -0.073 57.908 58.000 -0.032 0.000 1.380 35 F CB -0.327 38.647 39.000 -0.044 0.000 1.079 35 F HN -0.683 7.783 8.300 0.277 0.000 0.550 36 Q N 2.765 122.558 119.800 -0.012 0.000 3.027 36 Q HA 0.022 nan 4.340 nan 0.000 0.260 36 Q C -1.176 174.588 176.000 -0.393 0.000 1.379 36 Q CA -0.697 55.004 55.803 -0.170 0.000 1.038 36 Q CB -0.951 27.773 28.738 -0.023 0.000 1.578 36 Q HN -0.657 7.559 8.270 0.039 0.077 0.571 37 V N 3.787 123.423 119.914 -0.464 0.000 2.432 37 V HA 0.088 nan 4.120 nan 0.000 0.275 37 V C -0.405 175.342 176.094 -0.578 0.000 1.043 37 V CA -0.318 61.677 62.300 -0.508 0.000 0.925 37 V CB 0.646 32.023 31.823 -0.745 0.000 0.985 37 V HN -0.295 7.645 8.190 -0.357 0.037 0.466 38 F N 8.486 128.480 119.950 0.073 0.000 2.359 38 F HA 0.237 nan 4.527 nan 0.000 0.355 38 F C -0.291 175.627 175.800 0.197 0.000 1.132 38 F CA -1.954 56.123 58.000 0.130 0.000 1.246 38 F CB -0.509 38.602 39.000 0.186 0.000 1.569 38 F HN 0.461 8.950 8.300 0.316 0.000 0.561 39 M N 4.264 123.962 119.600 0.164 0.000 2.235 39 M HA -0.267 nan 4.480 nan 0.000 0.316 39 M C -0.458 175.994 176.300 0.254 0.000 1.035 39 M CA 1.683 57.097 55.300 0.191 0.000 1.084 39 M CB 0.649 33.300 32.600 0.084 0.000 1.529 39 M HN 0.685 8.977 8.290 0.003 0.000 0.440 40 R N 0.848 121.483 120.500 0.226 0.000 2.444 40 R HA 0.358 nan 4.340 nan 0.000 0.201 40 R C -0.336 176.041 176.300 0.128 0.000 0.861 40 R CA -0.275 55.931 56.100 0.177 0.000 1.034 40 R CB 3.032 33.425 30.300 0.155 0.000 1.347 40 R HN 0.659 9.062 8.270 0.221 0.000 0.659 41 S N -2.265 113.514 115.700 0.132 0.000 2.552 41 S HA 0.436 nan 4.470 nan 0.000 0.272 41 S C -2.130 172.553 174.600 0.137 0.000 1.150 41 S CA -0.120 58.161 58.200 0.134 0.000 0.849 41 S CB 3.346 66.581 63.200 0.059 0.000 1.113 41 S HN -0.135 8.257 8.310 0.136 0.000 0.458 42 I N 0.834 121.516 120.570 0.187 0.000 2.548 42 I HA 0.396 nan 4.170 nan 0.000 0.287 42 I C -2.677 173.406 176.117 -0.057 0.000 1.103 42 I CA 0.016 61.306 61.300 -0.017 0.000 1.049 42 I CB 3.790 41.701 38.000 -0.148 0.000 1.232 42 I HN 0.685 9.080 8.210 0.308 0.000 0.429 43 E N 6.485 126.617 120.200 -0.113 0.000 2.176 43 E HA 0.498 nan 4.350 nan 0.000 0.267 43 E C -1.633 174.921 176.600 -0.077 0.000 0.893 43 E CA -2.459 53.945 56.400 0.007 0.000 0.761 43 E CB 3.753 33.519 29.700 0.109 0.000 1.133 43 E HN 0.469 8.672 8.360 -0.084 0.107 0.409 44 F N 5.791 125.842 119.950 0.167 0.000 2.308 44 F HA 0.243 nan 4.527 nan 0.000 0.370 44 F C -0.729 175.169 175.800 0.165 0.000 1.100 44 F CA -1.165 56.911 58.000 0.127 0.000 1.108 44 F CB 0.573 39.627 39.000 0.090 0.000 1.293 44 F HN 0.155 8.636 8.300 0.302 0.000 0.478 45 D N 6.152 126.760 120.400 0.346 0.000 2.393 45 D HA 0.037 nan 4.640 nan 0.000 0.232 45 D C -0.096 176.340 176.300 0.227 0.000 1.192 45 D CA -0.950 53.223 54.000 0.288 0.000 0.882 45 D CB 0.652 41.675 40.800 0.371 0.000 1.038 45 D HN -0.176 8.379 8.370 0.309 0.000 0.499 46 D N 6.748 127.260 120.400 0.186 0.000 2.137 46 D HA -0.150 nan 4.640 nan 0.000 0.202 46 D C 1.644 178.002 176.300 0.097 0.000 0.970 46 D CA 2.848 56.928 54.000 0.134 0.000 0.837 46 D CB 0.169 41.030 40.800 0.102 0.000 0.981 46 D HN 0.151 8.632 8.370 0.184 0.000 0.475 47 K N -0.147 120.309 120.400 0.093 0.000 2.009 47 K HA -0.136 nan 4.320 nan 0.000 0.210 47 K C 1.340 177.983 176.600 0.072 0.000 1.049 47 K CA 1.977 58.307 56.287 0.072 0.000 0.929 47 K CB -0.254 32.286 32.500 0.068 0.000 0.714 47 K HN 0.004 8.317 8.250 0.105 0.000 0.440 48 E N -3.251 117.006 120.200 0.095 0.000 2.489 48 E HA 0.068 nan 4.350 nan 0.000 0.193 48 E C -1.194 175.455 176.600 0.083 0.000 1.057 48 E CA -0.575 55.880 56.400 0.092 0.000 0.866 48 E CB 0.218 29.991 29.700 0.121 0.000 0.916 48 E HN -0.535 8.095 8.360 0.117 -0.199 0.500 49 S N -2.104 113.649 115.700 0.089 0.000 3.625 49 S HA -0.357 nan 4.470 nan 0.000 0.426 49 S C -0.976 173.672 174.600 0.080 0.000 0.884 49 S CA 1.040 59.287 58.200 0.078 0.000 1.322 49 S CB -1.334 61.887 63.200 0.035 0.000 0.905 49 S HN -0.678 7.501 8.310 0.100 0.191 0.586 50 K N -1.502 118.961 120.400 0.104 0.000 2.578 50 K HA 0.589 nan 4.320 nan 0.000 0.287 50 K C -2.882 173.674 176.600 -0.072 0.000 1.010 50 K CA -0.524 55.751 56.287 -0.021 0.000 0.889 50 K CB 5.030 37.413 32.500 -0.195 0.000 1.514 50 K HN 0.005 8.348 8.250 0.155 0.000 0.424 51 V N -0.974 118.749 119.914 -0.319 0.000 2.876 51 V HA 0.719 nan 4.120 nan 0.000 0.312 51 V C -2.176 173.540 176.094 -0.631 0.000 1.085 51 V CA -2.461 59.593 62.300 -0.410 0.000 0.945 51 V CB 3.919 35.476 31.823 -0.444 0.000 1.017 51 V HN 0.538 8.422 8.190 -0.342 0.101 0.428 52 Y N 5.142 125.335 120.300 -0.180 0.000 2.332 52 Y HA 0.541 nan 4.550 nan 0.000 0.326 52 Y C -1.295 174.523 175.900 -0.136 0.000 0.978 52 Y CA -2.290 55.742 58.100 -0.113 0.000 1.205 52 Y CB 2.000 40.411 38.460 -0.081 0.000 1.131 52 Y HN 0.635 8.773 8.280 -0.236 0.000 0.462 53 L N 3.393 124.635 121.223 0.031 0.000 2.309 53 L HA 0.569 nan 4.340 nan 0.000 0.282 53 L C -1.336 175.549 176.870 0.024 0.000 1.036 53 L CA -1.147 53.718 54.840 0.041 0.000 0.806 53 L CB 0.810 42.928 42.059 0.097 0.000 1.220 53 L HN 0.076 8.328 8.230 0.036 0.000 0.429 54 N N 3.103 121.827 118.700 0.041 0.000 2.461 54 N HA 0.629 nan 4.740 nan 0.000 0.284 54 N C -2.312 173.189 175.510 -0.014 0.000 1.049 54 N CA -0.393 52.593 53.050 -0.105 0.000 0.889 54 N CB 2.908 41.345 38.487 -0.082 0.000 1.365 54 N HN 0.242 8.680 8.380 0.097 0.000 0.499 55 F N 0.772 120.615 119.950 -0.179 0.000 2.923 55 F HA 0.742 nan 4.527 nan 0.000 0.323 55 F C -2.804 172.878 175.800 -0.197 0.000 1.189 55 F CA -1.684 56.240 58.000 -0.127 0.000 0.930 55 F CB 2.214 41.163 39.000 -0.084 0.000 1.414 55 F HN 0.488 8.310 8.300 -0.797 0.000 0.496 56 F N -2.650 117.630 119.950 0.550 0.000 2.618 56 F HA 0.740 nan 4.527 nan 0.000 0.332 56 F C -0.940 175.288 175.800 0.713 0.000 1.061 56 F CA -1.384 56.917 58.000 0.501 0.000 0.974 56 F CB 4.379 43.555 39.000 0.293 0.000 1.310 56 F HN -0.368 8.411 8.300 0.799 0.000 0.491 57 S N -1.889 114.334 115.700 0.872 0.000 2.752 57 S HA 0.524 nan 4.470 nan 0.000 0.284 57 S C -2.347 172.573 174.600 0.534 0.000 1.189 57 S CA -1.198 57.419 58.200 0.696 0.000 0.835 57 S CB 2.007 65.550 63.200 0.571 0.000 1.192 57 S HN 0.002 8.817 8.310 0.842 0.000 0.506 58 K N 0.182 120.826 120.400 0.407 0.000 2.502 58 K HA 0.542 nan 4.320 nan 0.000 0.257 58 K C -1.965 174.757 176.600 0.203 0.000 0.938 58 K CA -0.684 55.760 56.287 0.262 0.000 0.819 58 K CB 3.887 36.509 32.500 0.202 0.000 1.333 58 K HN 0.355 8.837 8.250 0.387 0.000 0.434 59 E N 1.261 121.550 120.200 0.148 0.000 2.291 59 E HA 0.256 nan 4.350 nan 0.000 0.276 59 E C -1.082 175.563 176.600 0.074 0.000 0.896 59 E CA -0.635 55.833 56.400 0.112 0.000 0.774 59 E CB 3.532 33.302 29.700 0.117 0.000 1.227 59 E HN 0.339 8.777 8.360 0.130 0.000 0.413 60 N N 4.147 122.883 118.700 0.060 0.000 2.716 60 N HA -0.419 nan 4.740 nan 0.000 0.250 60 N C 0.459 175.987 175.510 0.030 0.000 1.033 60 N CA 0.647 53.721 53.050 0.040 0.000 0.727 60 N CB -1.599 36.908 38.487 0.033 0.000 0.950 60 N HN 0.882 9.301 8.380 0.065 0.000 0.541 61 G N -5.769 103.052 108.800 0.034 0.000 2.220 61 G HA2 -0.535 nan 3.960 nan 0.000 0.269 61 G HA3 -0.535 nan 3.960 nan 0.000 0.269 61 G C -0.740 174.157 174.900 -0.004 0.000 0.977 61 G CA 0.656 45.764 45.100 0.013 0.000 0.634 61 G HN -0.212 8.337 8.290 0.049 -0.229 0.539 62 I N -1.651 118.926 120.570 0.012 0.000 2.437 62 I HA 0.285 nan 4.170 nan 0.000 0.298 62 I C -1.072 175.057 176.117 0.020 0.000 0.984 62 I CA -1.958 59.341 61.300 -0.002 0.000 1.214 62 I CB 1.814 39.817 38.000 0.006 0.000 1.365 62 I HN -0.312 7.724 8.210 0.030 0.192 0.469 63 c N 5.414 124.000 118.600 -0.023 0.000 2.539 63 c HA 0.407 nan 4.570 nan 0.000 0.392 63 c C -0.454 173.725 174.090 0.149 0.000 1.269 63 c CA -0.645 55.696 56.329 0.020 0.000 2.250 63 c CB -0.558 41.815 42.510 -0.230 0.000 2.584 63 c HN 0.395 8.584 8.230 -0.068 0.000 0.589 64 E N 2.437 122.834 120.200 0.329 0.000 2.260 64 E HA 0.186 nan 4.350 nan 0.000 0.266 64 E C -1.916 174.753 176.600 0.114 0.000 0.887 64 E CA -1.289 55.213 56.400 0.171 0.000 0.777 64 E CB 3.272 33.003 29.700 0.052 0.000 1.205 64 E HN 0.197 8.829 8.360 0.454 0.000 0.414 65 E N 4.892 124.985 120.200 -0.178 0.000 2.331 65 E HA 0.219 nan 4.350 nan 0.000 0.272 65 E C -0.762 175.363 176.600 -0.791 0.000 1.036 65 E CA 0.019 56.040 56.400 -0.631 0.000 0.864 65 E CB 1.037 30.349 29.700 -0.646 0.000 1.035 65 E HN 0.298 8.610 8.360 -0.080 0.000 0.408 66 F N 4.944 124.472 119.950 -0.703 0.000 2.547 66 F HA 0.330 nan 4.527 nan 0.000 0.316 66 F C -1.362 173.970 175.800 -0.779 0.000 1.121 66 F CA -0.838 56.720 58.000 -0.737 0.000 0.911 66 F CB 3.889 42.246 39.000 -1.071 0.000 1.179 66 F HN 0.788 8.685 8.300 -0.671 0.000 0.443 67 S N 4.003 119.535 115.700 -0.279 0.000 2.669 67 S HA 0.612 nan 4.470 nan 0.000 0.315 67 S C -1.093 173.458 174.600 -0.082 0.000 1.106 67 S CA -0.714 57.367 58.200 -0.198 0.000 1.107 67 S CB 0.867 63.984 63.200 -0.138 0.000 0.990 67 S HN 0.186 8.386 8.310 -0.182 0.000 0.471 68 L N 5.741 126.928 121.223 -0.060 0.000 2.334 68 L HA 0.395 nan 4.340 nan 0.000 0.270 68 L C -1.345 175.555 176.870 0.049 0.000 1.018 68 L CA -1.272 53.582 54.840 0.024 0.000 0.811 68 L CB 2.469 44.557 42.059 0.050 0.000 1.271 68 L HN 0.391 8.557 8.230 -0.107 0.000 0.443 69 I N -0.820 119.770 120.570 0.033 0.000 2.466 69 I HA 0.415 nan 4.170 nan 0.000 0.289 69 I C -1.028 175.059 176.117 -0.051 0.000 1.026 69 I CA -1.163 60.096 61.300 -0.068 0.000 1.078 69 I CB 2.834 40.826 38.000 -0.013 0.000 1.249 69 I HN 0.058 8.300 8.210 0.053 0.000 0.429 70 G N 3.915 112.651 108.800 -0.108 0.000 2.498 70 G HA2 0.682 nan 3.960 nan 0.000 0.312 70 G HA3 0.682 nan 3.960 nan 0.000 0.312 70 G C -2.286 172.619 174.900 0.007 0.000 1.230 70 G CA -1.506 43.601 45.100 0.011 0.000 0.968 70 G HN 0.582 8.613 8.290 -0.253 0.106 0.481 71 T N -2.625 111.968 114.554 0.065 0.000 2.829 71 T HA 0.554 nan 4.350 nan 0.000 0.280 71 T C 0.070 174.800 174.700 0.051 0.000 0.999 71 T CA -2.432 59.701 62.100 0.055 0.000 0.983 71 T CB 1.679 70.555 68.868 0.014 0.000 0.968 71 T HN 0.011 8.292 8.240 0.069 0.000 0.446 72 K N 4.794 125.200 120.400 0.009 0.000 2.382 72 K HA 0.074 nan 4.320 nan 0.000 0.275 72 K C -0.374 176.100 176.600 -0.211 0.000 1.009 72 K CA 1.575 57.709 56.287 -0.255 0.000 0.970 72 K CB 0.297 32.663 32.500 -0.224 0.000 0.934 72 K HN -0.017 8.268 8.250 0.059 0.000 0.479 73 Q N 1.463 121.087 119.800 -0.293 0.000 3.353 73 Q HA 0.219 nan 4.340 nan 0.000 0.302 73 Q C -1.196 174.695 176.000 -0.181 0.000 0.991 73 Q CA -0.989 54.702 55.803 -0.186 0.000 0.827 73 Q CB 3.387 32.031 28.738 -0.157 0.000 1.694 73 Q HN 0.111 8.100 8.270 -0.467 0.000 0.458 74 E N 1.061 121.182 120.200 -0.131 0.000 2.292 74 E HA -0.191 nan 4.350 nan 0.000 0.265 74 E C 0.546 177.069 176.600 -0.128 0.000 1.093 74 E CA 0.418 56.753 56.400 -0.109 0.000 0.922 74 E CB -0.233 29.421 29.700 -0.076 0.000 1.001 74 E HN 0.252 8.546 8.360 -0.111 0.000 0.444 75 G N 6.792 115.513 108.800 -0.131 0.000 2.826 75 G HA2 -0.343 nan 3.960 nan 0.000 0.233 75 G HA3 -0.343 nan 3.960 nan 0.000 0.233 75 G C -0.757 174.031 174.900 -0.187 0.000 1.296 75 G CA 0.126 45.148 45.100 -0.130 0.000 1.001 75 G HN 0.362 8.579 8.290 -0.121 0.000 0.576 76 N N 5.249 123.828 118.700 -0.200 0.000 2.238 76 N HA 0.185 nan 4.740 nan 0.000 0.235 76 N C -1.342 173.948 175.510 -0.367 0.000 1.209 76 N CA -0.540 52.352 53.050 -0.264 0.000 0.879 76 N CB 1.593 40.005 38.487 -0.124 0.000 1.136 76 N HN 0.357 8.643 8.380 -0.156 0.000 0.517 77 T N 3.041 117.380 114.554 -0.359 0.000 2.910 77 T HA 0.338 nan 4.350 nan 0.000 0.293 77 T C -1.654 172.710 174.700 -0.561 0.000 1.015 77 T CA 1.732 63.634 62.100 -0.331 0.000 1.094 77 T CB 0.950 69.707 68.868 -0.185 0.000 0.968 77 T HN -0.632 7.363 8.240 -0.294 0.068 0.521 78 Y N 2.906 122.942 120.300 -0.439 0.000 2.462 78 Y HA 0.355 nan 4.550 nan 0.000 0.346 78 Y C -2.105 173.611 175.900 -0.305 0.000 0.976 78 Y CA -1.402 56.432 58.100 -0.443 0.000 1.044 78 Y CB 3.858 41.850 38.460 -0.780 0.000 1.230 78 Y HN 0.631 8.700 8.280 -0.351 0.000 0.455 79 D N 1.321 121.732 120.400 0.018 0.000 2.256 79 D HA 0.464 nan 4.640 nan 0.000 0.240 79 D C -2.398 173.975 176.300 0.121 0.000 1.062 79 D CA -0.972 53.065 54.000 0.061 0.000 0.832 79 D CB 2.798 43.618 40.800 0.033 0.000 1.135 79 D HN -0.039 8.350 8.370 0.032 0.000 0.484 80 V N 3.992 124.016 119.914 0.183 0.000 2.851 80 V HA 0.464 nan 4.120 nan 0.000 0.307 80 V C -2.758 173.460 176.094 0.206 0.000 1.129 80 V CA -1.682 60.738 62.300 0.200 0.000 0.932 80 V CB 4.328 36.316 31.823 0.274 0.000 1.024 80 V HN -0.301 8.008 8.190 0.199 0.000 0.426 81 N N 8.661 127.466 118.700 0.175 0.000 2.455 81 N HA 0.559 nan 4.740 nan 0.000 0.280 81 N C -1.677 173.986 175.510 0.255 0.000 1.055 81 N CA -0.121 53.035 53.050 0.177 0.000 0.961 81 N CB 0.683 39.246 38.487 0.127 0.000 1.121 81 N HN 0.428 8.897 8.380 0.148 0.000 0.476 82 Y N 4.672 125.012 120.300 0.066 0.000 2.226 82 Y HA -0.114 nan 4.550 nan 0.000 0.314 82 Y C -2.608 173.283 175.900 -0.014 0.000 1.268 82 Y CA 0.362 58.456 58.100 -0.010 0.000 1.271 82 Y CB 1.621 40.043 38.460 -0.064 0.000 1.294 82 Y HN 0.442 8.838 8.280 0.193 0.000 0.392 83 A N 4.591 127.117 122.820 -0.492 0.000 2.745 83 A HA -0.245 nan 4.320 nan 0.000 0.296 83 A C -1.307 176.238 177.584 -0.065 0.000 1.500 83 A CA 0.743 52.558 52.037 -0.370 0.000 0.766 83 A CB -1.462 17.150 19.000 -0.647 0.000 1.030 83 A HN 0.712 8.648 8.150 -0.356 0.000 0.489 84 G N -4.145 104.652 108.800 -0.005 0.000 2.373 84 G HA2 -0.268 nan 3.960 nan 0.000 0.634 84 G HA3 -0.268 nan 3.960 nan 0.000 0.634 84 G C -2.516 172.441 174.900 0.095 0.000 1.267 84 G CA -0.591 44.541 45.100 0.053 0.000 1.008 84 G HN -0.573 7.702 8.290 -0.020 0.003 0.497 85 N N -0.135 118.619 118.700 0.090 0.000 2.434 85 N HA 0.350 nan 4.740 nan 0.000 0.272 85 N C -1.012 174.577 175.510 0.131 0.000 1.040 85 N CA -0.766 52.346 53.050 0.103 0.000 0.956 85 N CB 1.655 40.184 38.487 0.070 0.000 1.108 85 N HN -0.102 8.320 8.380 0.070 0.000 0.481 86 N N 5.952 124.759 118.700 0.179 0.000 2.404 86 N HA 0.539 nan 4.740 nan 0.000 0.297 86 N C -1.316 174.310 175.510 0.194 0.000 1.163 86 N CA -0.321 52.861 53.050 0.220 0.000 0.864 86 N CB 3.429 42.121 38.487 0.342 0.000 1.247 86 N HN 0.239 8.729 8.380 0.183 0.000 0.510 87 K N 0.594 121.109 120.400 0.191 0.000 2.716 87 K HA 0.521 nan 4.320 nan 0.000 0.249 87 K C -1.602 175.108 176.600 0.183 0.000 1.004 87 K CA -0.398 55.962 56.287 0.121 0.000 0.968 87 K CB 1.993 34.525 32.500 0.053 0.000 1.214 87 K HN -0.006 8.460 8.250 0.198 -0.097 0.476 88 F N 0.486 120.514 119.950 0.131 0.000 2.557 88 F HA 0.949 nan 4.527 nan 0.000 0.336 88 F C -2.381 173.526 175.800 0.180 0.000 1.058 88 F CA -2.707 55.370 58.000 0.127 0.000 0.988 88 F CB 2.806 41.875 39.000 0.114 0.000 1.275 88 F HN 0.010 8.306 8.300 -0.005 0.000 0.488 89 V N -1.844 118.271 119.914 0.335 0.000 2.925 89 V HA 0.515 nan 4.120 nan 0.000 0.311 89 V C -1.261 175.033 176.094 0.333 0.000 1.104 89 V CA -1.191 61.239 62.300 0.218 0.000 0.954 89 V CB 3.457 35.342 31.823 0.104 0.000 1.022 89 V HN 0.533 8.994 8.190 0.451 0.000 0.427 90 V N 4.677 124.747 119.914 0.260 0.000 2.222 90 V HA 0.203 nan 4.120 nan 0.000 0.253 90 V C -0.076 176.082 176.094 0.105 0.000 1.210 90 V CA -0.474 61.936 62.300 0.184 0.000 1.079 90 V CB -1.819 30.057 31.823 0.089 0.000 1.265 90 V HN 0.255 8.762 8.190 0.217 -0.188 0.494 91 S N 6.797 122.576 115.700 0.132 0.000 2.374 91 S HA -0.268 nan 4.470 nan 0.000 0.227 91 S C -0.476 174.226 174.600 0.170 0.000 1.037 91 S CA 3.226 61.500 58.200 0.124 0.000 1.024 91 S CB 0.543 63.816 63.200 0.122 0.000 0.861 91 S HN 0.179 8.558 8.310 0.159 0.027 0.456 92 Y N -1.503 118.809 120.300 0.019 0.000 2.534 92 Y HA 0.022 nan 4.550 nan 0.000 0.345 92 Y C -2.536 173.354 175.900 -0.017 0.000 1.031 92 Y CA -0.751 57.353 58.100 0.007 0.000 1.022 92 Y CB 3.359 41.833 38.460 0.023 0.000 1.292 92 Y HN -0.726 7.658 8.280 0.194 0.013 0.459 93 A N 8.271 130.600 122.820 -0.820 0.000 2.497 93 A HA 0.538 nan 4.320 nan 0.000 0.280 93 A C -2.254 174.922 177.584 -0.681 0.000 1.065 93 A CA -0.386 51.291 52.037 -0.601 0.000 0.781 93 A CB 1.037 19.839 19.000 -0.329 0.000 1.289 93 A HN 0.068 7.552 8.150 -1.110 0.000 0.415 94 S N 2.934 118.355 115.700 -0.464 0.000 2.855 94 S HA 0.312 nan 4.470 nan 0.000 0.308 94 S C -0.126 174.509 174.600 0.058 0.000 1.077 94 S CA -1.355 56.739 58.200 -0.178 0.000 0.896 94 S CB 1.974 65.174 63.200 0.001 0.000 1.339 94 S HN 0.360 8.476 8.310 -0.323 0.000 0.602 95 E N -0.024 120.248 120.200 0.120 0.000 2.170 95 E HA -0.027 nan 4.350 nan 0.000 0.191 95 E C 0.940 177.689 176.600 0.249 0.000 0.981 95 E CA 2.372 58.879 56.400 0.178 0.000 0.830 95 E CB 0.480 30.245 29.700 0.109 0.000 0.775 95 E HN 0.221 8.639 8.360 0.096 0.000 0.470 96 T N -6.547 108.146 114.554 0.231 0.000 3.037 96 T HA 0.122 nan 4.350 nan 0.000 0.251 96 T C -0.766 174.148 174.700 0.356 0.000 1.079 96 T CA -0.133 62.111 62.100 0.241 0.000 1.067 96 T CB 0.874 69.842 68.868 0.167 0.000 0.948 96 T HN -0.407 7.952 8.240 0.198 0.000 0.496 97 A N -0.176 122.860 122.820 0.361 0.000 2.566 97 A HA 0.612 nan 4.320 nan 0.000 0.292 97 A C -3.214 174.427 177.584 0.094 0.000 1.112 97 A CA -0.715 51.509 52.037 0.311 0.000 0.707 97 A CB 3.138 22.311 19.000 0.288 0.000 1.302 97 A HN -0.628 7.703 8.150 0.302 0.000 0.409 98 L N -0.025 121.183 121.223 -0.025 0.000 2.504 98 L HA 0.524 nan 4.340 nan 0.000 0.265 98 L C -2.061 174.802 176.870 -0.011 0.000 0.975 98 L CA -0.097 54.624 54.840 -0.199 0.000 0.864 98 L CB 3.168 44.820 42.059 -0.678 0.000 1.212 98 L HN -0.156 8.113 8.230 0.066 0.000 0.416 99 I N 6.468 127.118 120.570 0.134 0.000 2.315 99 I HA 0.355 nan 4.170 nan 0.000 0.291 99 I C -1.080 175.122 176.117 0.142 0.000 1.006 99 I CA -0.206 61.205 61.300 0.185 0.000 1.265 99 I CB 0.940 39.100 38.000 0.268 0.000 1.387 99 I HN 0.393 8.618 8.210 0.196 0.103 0.475 100 I N 8.731 129.374 120.570 0.121 0.000 2.433 100 I HA 0.350 nan 4.170 nan 0.000 0.292 100 I C -1.108 175.090 176.117 0.135 0.000 1.001 100 I CA -1.332 60.043 61.300 0.125 0.000 1.119 100 I CB 2.534 40.536 38.000 0.004 0.000 1.289 100 I HN 0.629 8.913 8.210 0.125 0.000 0.438 101 S N 6.837 122.638 115.700 0.168 0.000 2.462 101 S HA 0.523 nan 4.470 nan 0.000 0.294 101 S C -2.062 172.642 174.600 0.173 0.000 1.144 101 S CA -0.850 57.425 58.200 0.125 0.000 1.088 101 S CB 1.391 64.647 63.200 0.093 0.000 1.009 101 S HN 0.337 8.773 8.310 0.211 0.000 0.484 102 N N 4.020 122.786 118.700 0.110 0.000 2.235 102 N HA 0.568 nan 4.740 nan 0.000 0.293 102 N C -2.393 173.139 175.510 0.037 0.000 1.083 102 N CA -0.400 52.730 53.050 0.134 0.000 0.801 102 N CB 3.971 42.532 38.487 0.124 0.000 1.559 102 N HN 0.650 8.965 8.380 0.056 0.098 0.472 103 I N 2.648 123.254 120.570 0.060 0.000 2.411 103 I HA 0.276 nan 4.170 nan 0.000 0.284 103 I C -2.245 173.879 176.117 0.012 0.000 1.012 103 I CA -1.088 60.216 61.300 0.006 0.000 1.119 103 I CB 1.868 39.878 38.000 0.018 0.000 1.261 103 I HN 0.137 8.423 8.210 0.126 0.000 0.448 104 N N 7.699 126.360 118.700 -0.065 0.000 2.421 104 N HA 0.475 nan 4.740 nan 0.000 0.285 104 N C -2.073 173.424 175.510 -0.023 0.000 1.027 104 N CA -0.772 52.256 53.050 -0.037 0.000 0.918 104 N CB 3.166 41.532 38.487 -0.201 0.000 1.152 104 N HN 0.334 8.636 8.380 -0.129 0.000 0.485 105 V N 5.930 125.858 119.914 0.023 0.000 2.340 105 V HA 0.380 nan 4.120 nan 0.000 0.277 105 V C -0.855 175.256 176.094 0.027 0.000 1.017 105 V CA -1.761 60.548 62.300 0.015 0.000 0.820 105 V CB 0.756 32.590 31.823 0.018 0.000 1.028 105 V HN 0.297 8.521 8.190 0.057 0.000 0.436 106 D N 7.321 127.732 120.400 0.019 0.000 2.325 106 D HA -0.073 nan 4.640 nan 0.000 0.262 106 D C 1.155 177.465 176.300 0.016 0.000 1.263 106 D CA 0.147 54.160 54.000 0.022 0.000 1.020 106 D CB 0.473 41.283 40.800 0.018 0.000 1.117 106 D HN -0.460 7.913 8.370 0.006 0.000 0.545 107 E N -1.079 119.129 120.200 0.014 0.000 2.033 107 E HA -0.340 nan 4.350 nan 0.000 0.199 107 E C 1.546 178.152 176.600 0.010 0.000 1.011 107 E CA 2.932 59.339 56.400 0.012 0.000 0.815 107 E CB -0.257 29.450 29.700 0.011 0.000 0.755 107 E HN 0.316 8.684 8.360 0.012 0.000 0.451 108 E N -3.880 116.325 120.200 0.008 0.000 2.396 108 E HA -0.146 nan 4.350 nan 0.000 0.200 108 E C 0.401 177.003 176.600 0.003 0.000 1.023 108 E CA 0.057 56.460 56.400 0.005 0.000 0.857 108 E CB -0.216 29.486 29.700 0.004 0.000 0.775 108 E HN -0.230 8.236 8.360 0.008 -0.101 0.525 109 G N -2.818 105.984 108.800 0.004 0.000 2.136 109 G HA2 -0.340 nan 3.960 nan 0.000 0.242 109 G HA3 -0.340 nan 3.960 nan 0.000 0.242 109 G C -0.913 173.985 174.900 -0.003 0.000 0.989 109 G CA 0.088 45.190 45.100 0.002 0.000 0.682 109 G HN -0.433 7.733 8.290 0.006 0.127 0.522 110 D N 0.841 121.238 120.400 -0.005 0.000 2.374 110 D HA 0.011 nan 4.640 nan 0.000 0.240 110 D C -1.347 174.939 176.300 -0.023 0.000 1.229 110 D CA -0.956 53.036 54.000 -0.013 0.000 0.895 110 D CB -0.180 40.612 40.800 -0.012 0.000 1.046 110 D HN -0.574 7.959 8.370 -0.002 -0.164 0.498 111 K N 4.218 124.602 120.400 -0.026 0.000 2.350 111 K HA 0.204 nan 4.320 nan 0.000 0.279 111 K C -0.807 175.758 176.600 -0.058 0.000 1.027 111 K CA 0.342 56.607 56.287 -0.037 0.000 0.969 111 K CB 0.644 33.128 32.500 -0.027 0.000 0.954 111 K HN -0.110 8.127 8.250 -0.020 0.000 0.474 112 T N 7.968 122.469 114.554 -0.089 0.000 2.928 112 T HA 0.394 nan 4.350 nan 0.000 0.296 112 T C -1.279 173.336 174.700 -0.142 0.000 1.000 112 T CA -0.315 61.709 62.100 -0.126 0.000 0.989 112 T CB 2.297 71.050 68.868 -0.192 0.000 1.005 112 T HN 0.330 8.516 8.240 -0.090 0.000 0.442 113 I N 6.219 126.723 120.570 -0.110 0.000 2.440 113 I HA 0.753 nan 4.170 nan 0.000 0.294 113 I C -1.481 174.569 176.117 -0.113 0.000 0.995 113 I CA -0.498 60.747 61.300 -0.092 0.000 1.306 113 I CB 1.141 39.105 38.000 -0.061 0.000 1.407 113 I HN 0.342 8.496 8.210 -0.094 0.000 0.501 114 M N 4.001 123.542 119.600 -0.098 0.000 2.618 114 M HA 0.747 nan 4.480 nan 0.000 0.281 114 M C -1.800 174.498 176.300 -0.003 0.000 1.267 114 M CA -0.786 54.466 55.300 -0.079 0.000 0.845 114 M CB 5.200 37.702 32.600 -0.163 0.000 1.732 114 M HN 0.715 8.963 8.290 -0.071 0.000 0.461 115 T N -3.565 111.023 114.554 0.056 0.000 2.923 115 T HA 0.786 nan 4.350 nan 0.000 0.311 115 T C -1.617 173.247 174.700 0.274 0.000 1.183 115 T CA -1.365 60.826 62.100 0.151 0.000 1.020 115 T CB 3.325 72.250 68.868 0.096 0.000 1.165 115 T HN 0.526 8.802 8.240 0.059 0.000 0.482 116 G N 0.144 109.101 108.800 0.261 0.000 2.731 116 G HA2 0.745 nan 3.960 nan 0.000 0.298 116 G HA3 0.745 nan 3.960 nan 0.000 0.298 116 G C -3.548 171.384 174.900 0.053 0.000 1.424 116 G CA -0.347 44.822 45.100 0.116 0.000 1.029 116 G HN 0.144 8.575 8.290 0.235 0.000 0.518 117 L N 3.682 124.788 121.223 -0.194 0.000 2.287 117 L HA 0.880 nan 4.340 nan 0.000 0.287 117 L C -2.142 174.689 176.870 -0.065 0.000 1.022 117 L CA -1.513 53.219 54.840 -0.180 0.000 0.814 117 L CB 2.500 44.245 42.059 -0.524 0.000 1.217 117 L HN 0.133 8.179 8.230 -0.305 0.000 0.420 118 L N 4.352 125.591 121.223 0.027 0.000 2.334 118 L HA 0.839 nan 4.340 nan 0.000 0.270 118 L C -0.731 176.327 176.870 0.313 0.000 1.018 118 L CA -1.782 53.142 54.840 0.140 0.000 0.811 118 L CB 2.375 44.493 42.059 0.098 0.000 1.271 118 L HN 0.176 8.422 8.230 0.027 0.000 0.443 119 G N -1.714 107.323 108.800 0.394 0.000 2.921 119 G HA2 0.432 nan 3.960 nan 0.000 0.291 119 G HA3 0.432 nan 3.960 nan 0.000 0.291 119 G C -0.863 174.142 174.900 0.175 0.000 1.370 119 G CA -0.103 45.196 45.100 0.331 0.000 0.847 119 G HN 0.595 8.997 8.290 0.357 0.102 0.532 120 K N -1.063 119.339 120.400 0.003 0.000 2.365 120 K HA 0.379 nan 4.320 nan 0.000 0.195 120 K C 0.061 176.613 176.600 -0.080 0.000 1.079 120 K CA -0.570 55.618 56.287 -0.165 0.000 0.979 120 K CB 1.225 33.599 32.500 -0.210 0.000 0.929 120 K HN 0.443 8.726 8.250 0.054 0.000 0.523 121 G N -2.142 106.648 108.800 -0.015 0.000 3.255 121 G HA2 0.269 nan 3.960 nan 0.000 0.161 121 G HA3 0.269 nan 3.960 nan 0.000 0.161 121 G C -1.223 173.689 174.900 0.019 0.000 1.173 121 G CA 0.231 45.328 45.100 -0.005 0.000 1.106 121 G HN -0.416 7.881 8.290 0.012 0.000 0.650 122 T N 1.443 116.007 114.554 0.016 0.000 3.044 122 T HA 0.178 nan 4.350 nan 0.000 0.255 122 T C 0.139 174.859 174.700 0.033 0.000 1.073 122 T CA 0.158 62.271 62.100 0.022 0.000 1.125 122 T CB 0.170 69.046 68.868 0.013 0.000 0.908 122 T HN -0.132 8.114 8.240 0.009 0.000 0.480 123 D N 1.355 121.777 120.400 0.036 0.000 2.362 123 D HA 0.144 nan 4.640 nan 0.000 0.242 123 D C -0.561 175.780 176.300 0.067 0.000 1.132 123 D CA -0.077 53.951 54.000 0.047 0.000 0.907 123 D CB 0.863 41.686 40.800 0.039 0.000 1.195 123 D HN -0.081 8.306 8.370 0.028 0.000 0.429 124 I N 0.369 120.984 120.570 0.076 0.000 2.500 124 I HA 0.065 nan 4.170 nan 0.000 0.286 124 I C -0.937 175.223 176.117 0.072 0.000 1.063 124 I CA -0.609 60.745 61.300 0.091 0.000 1.062 124 I CB 1.844 39.923 38.000 0.132 0.000 1.223 124 I HN -0.001 8.250 8.210 0.068 0.000 0.435 125 E N 7.484 127.726 120.200 0.070 0.000 2.373 125 E HA -0.006 nan 4.350 nan 0.000 0.267 125 E C 0.548 177.172 176.600 0.040 0.000 1.032 125 E CA -0.100 56.333 56.400 0.056 0.000 0.889 125 E CB 1.114 30.852 29.700 0.064 0.000 0.984 125 E HN 0.350 8.759 8.360 0.082 0.000 0.425 126 D N 3.992 124.409 120.400 0.029 0.000 2.190 126 D HA -0.322 nan 4.640 nan 0.000 0.200 126 D C 1.824 178.126 176.300 0.003 0.000 0.992 126 D CA 3.471 57.479 54.000 0.013 0.000 0.854 126 D CB -0.008 40.799 40.800 0.011 0.000 0.936 126 D HN 0.526 8.915 8.370 0.031 0.000 0.462 127 Q N -2.431 117.374 119.800 0.009 0.000 2.172 127 Q HA -0.184 nan 4.340 nan 0.000 0.200 127 Q C 2.113 178.101 176.000 -0.021 0.000 0.964 127 Q CA 2.773 58.572 55.803 -0.006 0.000 0.855 127 Q CB -0.086 28.654 28.738 0.003 0.000 0.918 127 Q HN 0.323 8.584 8.270 0.021 0.021 0.444 128 D N 1.478 121.886 120.400 0.014 0.000 2.162 128 D HA -0.138 nan 4.640 nan 0.000 0.203 128 D C 2.158 178.479 176.300 0.035 0.000 0.967 128 D CA 2.733 56.749 54.000 0.027 0.000 0.840 128 D CB -0.244 40.615 40.800 0.099 0.000 0.972 128 D HN -0.631 7.760 8.370 0.034 0.000 0.482 129 L N -0.331 120.902 121.223 0.018 0.000 2.042 129 L HA -0.408 nan 4.340 nan 0.000 0.210 129 L C 1.633 178.524 176.870 0.035 0.000 1.076 129 L CA 3.197 58.032 54.840 -0.008 0.000 0.749 129 L CB 0.061 42.076 42.059 -0.074 0.000 0.893 129 L HN -0.125 8.114 8.230 0.016 0.000 0.432 130 E N -0.911 119.283 120.200 -0.010 0.000 2.047 130 E HA -0.338 nan 4.350 nan 0.000 0.191 130 E C 2.246 178.812 176.600 -0.057 0.000 0.987 130 E CA 2.812 59.190 56.400 -0.037 0.000 0.799 130 E CB -0.629 29.045 29.700 -0.044 0.000 0.752 130 E HN -0.443 7.821 8.360 -0.016 0.086 0.449 131 K N -1.023 119.329 120.400 -0.080 0.000 2.147 131 K HA -0.263 nan 4.320 nan 0.000 0.205 131 K C 2.498 179.051 176.600 -0.079 0.000 1.049 131 K CA 2.265 58.463 56.287 -0.148 0.000 0.936 131 K CB -0.442 31.858 32.500 -0.333 0.000 0.722 131 K HN -0.480 7.725 8.250 -0.075 0.000 0.446 132 F N 0.376 120.249 119.950 -0.129 0.000 2.146 132 F HA -0.319 nan 4.527 nan 0.000 0.298 132 F C 1.038 176.786 175.800 -0.088 0.000 1.096 132 F CA 3.469 61.415 58.000 -0.089 0.000 1.275 132 F CB 0.096 39.047 39.000 -0.083 0.000 1.008 132 F HN -0.093 8.165 8.300 0.132 0.121 0.480 133 K N -1.521 118.685 120.400 -0.323 0.000 2.155 133 K HA -0.361 nan 4.320 nan 0.000 0.203 133 K C 2.527 178.957 176.600 -0.284 0.000 1.052 133 K CA 3.559 59.617 56.287 -0.380 0.000 0.948 133 K CB -0.315 32.078 32.500 -0.178 0.000 0.728 133 K HN -0.400 7.718 8.250 -0.070 0.090 0.448 134 E N -0.015 120.065 120.200 -0.201 0.000 2.107 134 E HA -0.228 nan 4.350 nan 0.000 0.191 134 E C 2.602 179.107 176.600 -0.157 0.000 0.982 134 E CA 3.110 59.419 56.400 -0.151 0.000 0.809 134 E CB 0.068 29.698 29.700 -0.116 0.000 0.756 134 E HN -0.293 7.858 8.360 -0.172 0.106 0.459 135 V N -0.375 119.431 119.914 -0.180 0.000 2.548 135 V HA -0.307 nan 4.120 nan 0.000 0.249 135 V C 2.037 178.017 176.094 -0.190 0.000 1.055 135 V CA 4.261 66.477 62.300 -0.141 0.000 1.065 135 V CB -0.898 30.874 31.823 -0.085 0.000 0.681 135 V HN -0.029 8.042 8.190 -0.198 0.000 0.462 136 T N 1.490 115.844 114.554 -0.334 0.000 2.643 136 T HA -0.309 nan 4.350 nan 0.000 0.264 136 T C 2.173 176.751 174.700 -0.203 0.000 1.045 136 T CA 4.391 66.286 62.100 -0.342 0.000 1.155 136 T CB -0.383 68.148 68.868 -0.561 0.000 0.863 136 T HN -0.230 7.652 8.240 -0.436 0.097 0.420 137 R N 0.432 120.821 120.500 -0.185 0.000 2.159 137 R HA -0.318 nan 4.340 nan 0.000 0.237 137 R C 2.345 178.588 176.300 -0.095 0.000 1.131 137 R CA 3.148 59.175 56.100 -0.123 0.000 0.982 137 R CB -0.089 30.146 30.300 -0.109 0.000 0.868 137 R HN -0.147 7.991 8.270 -0.220 0.000 0.453 138 E N -0.253 119.889 120.200 -0.097 0.000 2.204 138 E HA -0.154 nan 4.350 nan 0.000 0.194 138 E C 0.912 177.476 176.600 -0.060 0.000 0.989 138 E CA 2.041 58.399 56.400 -0.070 0.000 0.824 138 E CB -0.296 29.365 29.700 -0.065 0.000 0.756 138 E HN -0.364 7.804 8.360 -0.120 0.120 0.477 139 N N -1.892 116.765 118.700 -0.071 0.000 2.370 139 N HA 0.023 nan 4.740 nan 0.000 0.198 139 N C -0.823 174.654 175.510 -0.055 0.000 1.156 139 N CA -0.180 52.836 53.050 -0.056 0.000 0.839 139 N CB 0.425 38.877 38.487 -0.057 0.000 0.989 139 N HN -0.598 7.583 8.380 -0.093 0.144 0.468 140 G N -1.366 107.399 108.800 -0.058 0.000 2.314 140 G HA2 -0.454 nan 3.960 nan 0.000 0.292 140 G HA3 -0.454 nan 3.960 nan 0.000 0.292 140 G C -0.847 174.020 174.900 -0.055 0.000 1.059 140 G CA 0.849 45.918 45.100 -0.051 0.000 0.982 140 G HN -0.548 7.508 8.290 -0.063 0.197 0.505 141 I N 0.312 120.841 120.570 -0.069 0.000 2.436 141 I HA 0.124 nan 4.170 nan 0.000 0.289 141 I C -2.220 173.856 176.117 -0.069 0.000 1.010 141 I CA -3.190 58.070 61.300 -0.068 0.000 1.098 141 I CB 2.012 39.963 38.000 -0.081 0.000 1.266 141 I HN -0.797 7.365 8.210 -0.081 0.000 0.434 142 P HA -0.001 nan 4.420 nan 0.000 0.268 142 P C -0.311 176.965 177.300 -0.041 0.000 1.208 142 P CA -0.611 62.465 63.100 -0.040 0.000 0.777 142 P CB 0.716 32.401 31.700 -0.025 0.000 0.875 143 E N 1.983 122.160 120.200 -0.038 0.000 2.274 143 E HA -0.218 nan 4.350 nan 0.000 0.194 143 E C 2.005 178.607 176.600 0.004 0.000 0.996 143 E CA 2.698 59.079 56.400 -0.031 0.000 0.840 143 E CB -0.346 29.333 29.700 -0.034 0.000 0.772 143 E HN 0.484 8.823 8.360 -0.036 0.000 0.491 144 E N -1.045 119.158 120.200 0.005 0.000 2.106 144 E HA -0.170 nan 4.350 nan 0.000 0.192 144 E C 1.170 177.789 176.600 0.032 0.000 0.984 144 E CA 2.073 58.485 56.400 0.020 0.000 0.806 144 E CB -0.599 29.108 29.700 0.012 0.000 0.750 144 E HN 0.402 8.716 8.360 -0.006 0.043 0.458 145 N N -0.326 118.387 118.700 0.021 0.000 2.523 145 N HA -0.089 nan 4.740 nan 0.000 0.208 145 N C -1.756 173.791 175.510 0.060 0.000 1.313 145 N CA 0.016 53.083 53.050 0.028 0.000 0.853 145 N CB -0.056 38.434 38.487 0.005 0.000 1.090 145 N HN -0.568 7.696 8.380 0.006 0.119 0.463 146 I N -1.236 119.391 120.570 0.095 0.000 2.378 146 I HA 0.413 nan 4.170 nan 0.000 0.291 146 I C -1.058 175.175 176.117 0.194 0.000 0.992 146 I CA -0.654 60.757 61.300 0.185 0.000 1.154 146 I CB 1.557 39.696 38.000 0.232 0.000 1.315 146 I HN -0.943 7.196 8.210 0.081 0.120 0.448 147 V N 7.311 127.341 119.914 0.193 0.000 2.628 147 V HA 0.228 nan 4.120 nan 0.000 0.306 147 V C -1.498 174.623 176.094 0.045 0.000 1.045 147 V CA -2.057 60.309 62.300 0.111 0.000 0.905 147 V CB 3.267 35.119 31.823 0.048 0.000 0.997 147 V HN 0.832 9.147 8.190 0.208 0.000 0.436 148 N N 4.256 122.901 118.700 -0.091 0.000 2.401 148 N HA 0.166 nan 4.740 nan 0.000 0.255 148 N C 0.466 175.785 175.510 -0.319 0.000 1.110 148 N CA 0.298 53.045 53.050 -0.506 0.000 0.949 148 N CB 0.140 38.409 38.487 -0.364 0.000 1.110 148 N HN 0.335 8.708 8.380 -0.011 0.000 0.490 149 I N 4.017 124.371 120.570 -0.360 0.000 3.226 149 I HA -0.061 nan 4.170 nan 0.000 0.277 149 I C 1.118 177.213 176.117 -0.036 0.000 1.243 149 I CA 0.419 61.611 61.300 -0.181 0.000 1.459 149 I CB -0.196 37.648 38.000 -0.259 0.000 1.093 149 I HN 0.745 8.546 8.210 -0.529 0.091 0.453 150 I N -3.920 116.577 120.570 -0.123 0.000 2.761 150 I HA -0.175 nan 4.170 nan 0.000 0.261 150 I C 2.160 178.276 176.117 -0.002 0.000 1.198 150 I CA 2.770 64.057 61.300 -0.021 0.000 1.482 150 I CB -0.401 37.564 38.000 -0.058 0.000 1.100 150 I HN -0.616 7.501 8.210 -0.289 -0.080 0.445 151 E N 2.504 122.680 120.200 -0.040 0.000 2.110 151 E HA -0.232 nan 4.350 nan 0.000 0.193 151 E C 0.867 177.478 176.600 0.018 0.000 0.988 151 E CA 2.711 59.101 56.400 -0.017 0.000 0.804 151 E CB -0.190 29.491 29.700 -0.031 0.000 0.745 151 E HN -0.273 8.231 8.360 -0.104 -0.206 0.458 152 R N -4.234 116.312 120.500 0.077 0.000 2.609 152 R HA 0.263 nan 4.340 nan 0.000 0.326 152 R C -0.940 175.386 176.300 0.044 0.000 1.090 152 R CA -1.802 54.353 56.100 0.090 0.000 1.072 152 R CB -0.623 29.766 30.300 0.149 0.000 1.330 152 R HN -0.605 7.711 8.270 0.098 0.013 0.572 153 D N 3.318 123.731 120.400 0.022 0.000 2.564 153 D HA 0.065 nan 4.640 nan 0.000 0.226 153 D C -0.614 175.535 176.300 -0.253 0.000 1.149 153 D CA -0.497 53.383 54.000 -0.200 0.000 0.994 153 D CB -0.977 39.913 40.800 0.150 0.000 1.029 153 D HN -0.684 7.655 8.370 0.058 0.066 0.517 154 D N -0.437 119.762 120.400 -0.334 0.000 2.342 154 D HA 0.043 nan 4.640 nan 0.000 0.221 154 D C 0.545 176.652 176.300 -0.323 0.000 1.101 154 D CA -0.363 53.487 54.000 -0.251 0.000 0.837 154 D CB -0.545 40.147 40.800 -0.181 0.000 0.938 154 D HN -0.527 7.593 8.370 -0.417 0.000 0.508 155 c N 2.201 120.515 118.600 -0.477 0.000 2.700 155 c HA 0.140 nan 4.570 nan 0.000 0.397 155 c C -0.130 173.639 174.090 -0.535 0.000 1.301 155 c CA -1.200 54.761 56.329 -0.613 0.000 2.219 155 c CB -0.871 41.132 42.510 -0.846 0.000 2.699 155 c HN -0.391 7.559 8.230 -0.573 -0.064 0.669 156 P HA -0.066 nan 4.420 nan 0.000 0.268 156 P C -1.118 176.076 177.300 -0.177 0.000 1.208 156 P CA 0.001 62.892 63.100 -0.349 0.000 0.777 156 P CB 0.397 31.928 31.700 -0.283 0.000 0.875 157 A N 0.000 122.791 122.820 -0.048 0.000 2.254 157 A HA 0.000 nan 4.320 nan 0.000 0.244 157 A CA 0.000 52.056 52.037 0.032 0.000 0.836 157 A CB 0.000 19.003 19.000 0.006 0.000 0.831 157 A HN 0.000 8.111 8.150 -0.064 0.000 0.486