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 2qb9_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.105 175.510 -0.675 0.000 1.280 3 N CA 0.000 52.892 53.050 -0.264 0.000 0.885 3 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 4 Q N 0.123 119.671 119.800 -0.421 0.000 2.293 4 Q HA 0.346 4.686 4.340 -0.000 0.000 0.251 4 Q C -1.258 174.584 176.000 -0.264 0.000 0.930 4 Q CA -0.315 55.289 55.803 -0.332 0.000 0.893 4 Q CB 0.572 29.249 28.738 -0.101 0.000 1.215 4 Q HN 0.509 nan 8.270 nan 0.000 0.425 5 Y N 1.856 122.305 120.300 0.248 0.000 2.536 5 Y HA 0.397 4.947 4.550 -0.000 0.000 0.347 5 Y C -1.135 174.963 175.900 0.330 0.000 1.000 5 Y CA -1.252 56.995 58.100 0.244 0.000 1.051 5 Y CB 1.622 40.176 38.460 0.156 0.000 1.259 5 Y HN 0.601 nan 8.280 nan 0.000 0.468 6 Y N 0.793 121.250 120.300 0.261 0.000 2.361 6 Y HA 0.761 5.311 4.550 -0.000 0.000 0.337 6 Y C -0.661 175.183 175.900 -0.093 0.000 0.965 6 Y CA -0.924 57.140 58.100 -0.061 0.000 1.091 6 Y CB 1.796 40.185 38.460 -0.119 0.000 1.182 6 Y HN 0.690 nan 8.280 nan 0.000 0.450 7 G N 3.846 112.085 108.800 -0.934 0.000 2.487 7 G HA2 0.389 4.349 3.960 -0.000 0.000 0.314 7 G HA3 0.389 4.349 3.960 -0.000 0.000 0.314 7 G C 0.334 174.645 174.900 -0.982 0.000 1.267 7 G CA -0.113 44.508 45.100 -0.798 0.000 0.937 7 G HN 0.864 nan 8.290 nan 0.000 0.481 8 T N 1.196 115.268 114.554 -0.803 0.000 2.504 8 T HA 0.351 4.701 4.350 -0.000 0.000 0.243 8 T C 1.486 176.093 174.700 -0.155 0.000 1.206 8 T CA 0.921 62.795 62.100 -0.375 0.000 1.356 8 T CB -0.951 67.854 68.868 -0.104 0.000 0.910 8 T HN 2.256 nan 8.240 nan 0.000 0.393 9 G N 2.099 110.896 108.800 -0.004 0.000 2.977 9 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 9 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 9 G C -0.449 174.540 174.900 0.147 0.000 1.088 9 G CA -0.333 44.892 45.100 0.209 0.000 0.845 9 G HN 1.155 nan 8.290 nan 0.000 0.565 10 R N 0.662 121.233 120.500 0.118 0.000 2.739 10 R HA 0.825 5.165 4.340 -0.000 0.000 0.266 10 R C -0.589 175.670 176.300 -0.069 0.000 1.044 10 R CA -0.961 55.152 56.100 0.022 0.000 0.885 10 R CB 1.223 31.546 30.300 0.039 0.000 1.260 10 R HN 1.701 nan 8.270 nan 0.000 0.477 11 R N 0.442 120.914 120.500 -0.048 0.000 2.725 11 R HA 0.338 4.678 4.340 -0.000 0.000 0.254 11 R C -1.434 174.845 176.300 -0.035 0.000 1.076 11 R CA -1.273 54.785 56.100 -0.070 0.000 0.940 11 R CB 1.228 31.460 30.300 -0.113 0.000 1.260 11 R HN 0.736 nan 8.270 nan 0.000 0.466 12 K N 2.407 122.787 120.400 -0.033 0.000 3.939 12 K HA -0.221 4.098 4.320 -0.000 0.000 0.281 12 K C -0.177 176.421 176.600 -0.004 0.000 0.981 12 K CA 1.076 57.352 56.287 -0.019 0.000 0.833 12 K CB -1.435 31.051 32.500 -0.022 0.000 1.501 12 K HN 1.321 nan 8.250 nan 0.000 0.445 13 S N -2.078 113.622 115.700 -0.000 0.000 3.477 13 S HA -0.264 4.206 4.470 -0.000 0.000 0.357 13 S C -0.104 174.509 174.600 0.021 0.000 1.083 13 S CA 1.232 59.438 58.200 0.011 0.000 1.042 13 S CB -0.935 62.272 63.200 0.011 0.000 0.911 13 S HN 0.660 nan 8.310 nan 0.000 0.490 14 S N 0.511 116.224 115.700 0.022 0.000 2.733 14 S HA 0.719 5.189 4.470 -0.000 0.000 0.307 14 S C -0.137 174.489 174.600 0.043 0.000 1.127 14 S CA 0.058 58.282 58.200 0.040 0.000 1.097 14 S CB 1.106 64.334 63.200 0.046 0.000 1.003 14 S HN 1.404 nan 8.310 nan 0.000 0.477 15 A N 3.853 126.703 122.820 0.050 0.000 2.260 15 A HA 0.848 5.168 4.320 -0.000 0.000 0.314 15 A C 0.235 177.855 177.584 0.059 0.000 1.257 15 A CA -0.461 51.608 52.037 0.054 0.000 0.871 15 A CB 0.612 19.644 19.000 0.054 0.000 1.166 15 A HN 1.039 nan 8.150 nan 0.000 0.522 16 A N 3.060 125.913 122.820 0.056 0.000 2.330 16 A HA 0.875 5.195 4.320 -0.000 0.000 0.329 16 A C -0.031 177.563 177.584 0.017 0.000 1.135 16 A CA -0.847 51.216 52.037 0.042 0.000 0.817 16 A CB 0.977 20.009 19.000 0.054 0.000 1.269 16 A HN 0.808 nan 8.150 nan 0.000 0.469 17 R N 1.004 121.501 120.500 -0.005 0.000 2.521 17 R HA 0.480 4.820 4.340 -0.000 0.000 0.295 17 R C -1.571 174.639 176.300 -0.148 0.000 1.183 17 R CA -0.422 55.680 56.100 0.004 0.000 0.957 17 R CB 1.537 31.922 30.300 0.141 0.000 1.171 17 R HN 0.429 nan 8.270 nan 0.000 0.494 18 V N 2.321 122.068 119.914 -0.278 0.000 2.713 18 V HA 0.525 4.645 4.120 -0.000 0.000 0.307 18 V C -0.422 175.505 176.094 -0.278 0.000 1.052 18 V CA -0.704 61.483 62.300 -0.188 0.000 0.967 18 V CB 1.518 33.277 31.823 -0.107 0.000 1.019 18 V HN 0.505 nan 8.190 nan 0.000 0.459 19 F N 2.970 123.030 119.950 0.183 0.000 2.564 19 F HA 0.511 5.038 4.527 -0.000 0.000 0.361 19 F C -0.010 175.884 175.800 0.156 0.000 1.161 19 F CA -0.700 57.436 58.000 0.227 0.000 1.198 19 F CB 0.860 40.036 39.000 0.295 0.000 1.424 19 F HN 0.214 nan 8.300 nan 0.000 0.517 20 I N 3.182 123.916 120.570 0.274 0.000 2.752 20 I HA -0.022 4.148 4.170 -0.000 0.000 0.286 20 I C 0.186 176.402 176.117 0.165 0.000 1.180 20 I CA 0.510 61.937 61.300 0.213 0.000 1.404 20 I CB -0.093 38.049 38.000 0.237 0.000 1.389 20 I HN 0.392 nan 8.210 nan 0.000 0.549 21 K N 8.340 128.784 120.400 0.073 0.000 2.477 21 K HA 0.503 4.823 4.320 -0.000 0.000 0.255 21 K C -2.443 174.138 176.600 -0.032 0.000 0.952 21 K CA -1.728 54.544 56.287 -0.025 0.000 0.826 21 K CB 2.518 35.010 32.500 -0.014 0.000 1.331 21 K HN 0.160 nan 8.250 nan 0.000 0.437 22 P HA 0.055 nan 4.420 nan 0.000 0.235 22 P C -0.282 177.004 177.300 -0.023 0.000 1.720 22 P CA 0.117 63.198 63.100 -0.032 0.000 1.003 22 P CB -0.392 31.309 31.700 0.002 0.000 1.968 23 G N 2.762 111.550 108.800 -0.020 0.000 4.637 23 G HA2 0.065 4.025 3.960 -0.000 0.000 0.308 23 G HA3 0.065 4.025 3.960 -0.000 0.000 0.308 23 G C 0.985 175.881 174.900 -0.007 0.000 1.377 23 G CA -0.204 44.889 45.100 -0.011 0.000 1.176 23 G HN 0.441 nan 8.290 nan 0.000 0.601 24 N N 0.085 118.778 118.700 -0.012 0.000 3.132 24 N HA -0.317 4.423 4.740 -0.000 0.000 0.214 24 N C 1.081 176.586 175.510 -0.009 0.000 0.172 24 N CA 2.566 55.610 53.050 -0.009 0.000 3.604 24 N CB -1.407 37.079 38.487 -0.002 0.000 1.030 24 N HN 1.330 nan 8.380 nan 0.000 0.289 25 G N 0.997 109.797 108.800 0.001 0.000 5.005 25 G HA2 0.239 4.199 3.960 -0.000 0.000 0.222 25 G HA3 0.239 4.199 3.960 -0.000 0.000 0.222 25 G C -0.643 174.270 174.900 0.021 0.000 1.437 25 G CA 0.025 45.129 45.100 0.007 0.000 0.894 25 G HN 0.586 nan 8.290 nan 0.000 0.394 26 K N 0.266 120.683 120.400 0.028 0.000 2.154 26 K HA 0.716 5.036 4.320 -0.000 0.000 0.264 26 K C -0.619 176.017 176.600 0.060 0.000 1.008 26 K CA -0.442 55.869 56.287 0.041 0.000 0.937 26 K CB 0.901 33.424 32.500 0.039 0.000 1.002 26 K HN 0.079 nan 8.250 nan 0.000 0.469 27 I N 2.932 123.541 120.570 0.064 0.000 2.468 27 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 27 I C -1.243 174.916 176.117 0.071 0.000 1.038 27 I CA -0.477 60.867 61.300 0.075 0.000 1.083 27 I CB 2.002 40.046 38.000 0.074 0.000 1.223 27 I HN 0.160 nan 8.210 nan 0.000 0.443 28 V N 7.328 127.296 119.914 0.090 0.000 2.320 28 V HA 0.424 4.544 4.120 -0.000 0.000 0.268 28 V C 0.115 176.187 176.094 -0.038 0.000 1.021 28 V CA -0.432 61.913 62.300 0.075 0.000 0.813 28 V CB 0.546 32.490 31.823 0.202 0.000 1.054 28 V HN 0.476 nan 8.190 nan 0.000 0.444 29 I N 3.035 123.539 120.570 -0.110 0.000 2.371 29 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 29 I C 1.044 176.936 176.117 -0.375 0.000 1.028 29 I CA -0.101 61.056 61.300 -0.239 0.000 1.345 29 I CB 0.311 38.174 38.000 -0.229 0.000 1.407 29 I HN 0.684 nan 8.210 nan 0.000 0.501 30 N N 5.672 124.131 118.700 -0.403 0.000 2.708 30 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 30 N C -0.357 175.002 175.510 -0.251 0.000 1.017 30 N CA 0.378 53.205 53.050 -0.373 0.000 0.742 30 N CB -0.619 37.541 38.487 -0.546 0.000 0.943 30 N HN 0.712 nan 8.380 nan 0.000 0.539 31 Q N -3.224 116.491 119.800 -0.143 0.000 2.502 31 Q HA -0.240 4.100 4.340 -0.000 0.000 0.273 31 Q C -0.405 175.566 176.000 -0.049 0.000 1.127 31 Q CA 1.083 56.878 55.803 -0.014 0.000 0.952 31 Q CB -0.784 27.957 28.738 0.005 0.000 1.333 31 Q HN 0.559 nan 8.270 nan 0.000 0.494 32 R N -0.481 119.964 120.500 -0.093 0.000 2.905 32 R HA 0.644 4.984 4.340 -0.000 0.000 0.260 32 R C -0.352 175.929 176.300 -0.031 0.000 1.086 32 R CA -0.535 55.523 56.100 -0.070 0.000 0.978 32 R CB 1.629 31.856 30.300 -0.121 0.000 1.215 32 R HN 0.068 nan 8.270 nan 0.000 0.480 33 S N 0.217 115.916 115.700 -0.002 0.000 2.632 33 S HA 0.086 4.556 4.470 -0.000 0.000 0.267 33 S C 1.068 175.687 174.600 0.032 0.000 1.276 33 S CA -0.564 57.648 58.200 0.021 0.000 0.998 33 S CB 0.795 64.012 63.200 0.029 0.000 0.953 33 S HN 0.510 nan 8.310 nan 0.000 0.547 34 L N 2.776 124.031 121.223 0.053 0.000 1.943 34 L HA 0.023 4.363 4.340 -0.000 0.000 0.215 34 L C 1.506 178.442 176.870 0.110 0.000 1.074 34 L CA 2.106 56.998 54.840 0.087 0.000 0.759 34 L CB -1.263 40.850 42.059 0.090 0.000 0.888 34 L HN 0.801 nan 8.230 nan 0.000 0.433 35 E N -0.540 119.715 120.200 0.093 0.000 2.322 35 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 35 E C 1.277 177.925 176.600 0.080 0.000 1.198 35 E CA 0.152 56.610 56.400 0.097 0.000 1.132 35 E CB 0.050 29.793 29.700 0.072 0.000 1.213 35 E HN 0.525 nan 8.360 nan 0.000 0.450 36 Q N -1.313 118.532 119.800 0.075 0.000 2.581 36 Q HA 0.115 4.455 4.340 -0.000 0.000 0.222 36 Q C 0.940 176.987 176.000 0.080 0.000 0.904 36 Q CA 0.445 56.286 55.803 0.063 0.000 0.923 36 Q CB -0.103 28.661 28.738 0.045 0.000 1.117 36 Q HN 0.398 nan 8.270 nan 0.000 0.618 37 Y N -0.871 119.333 120.300 -0.161 0.000 2.475 37 Y HA 0.153 4.703 4.550 -0.000 0.000 0.289 37 Y C 0.456 176.156 175.900 -0.334 0.000 1.121 37 Y CA 0.817 58.714 58.100 -0.338 0.000 1.257 37 Y CB 0.432 38.540 38.460 -0.587 0.000 1.026 37 Y HN 0.130 nan 8.280 nan 0.000 0.555 38 F N -1.116 118.867 119.950 0.054 0.000 2.825 38 F HA 0.332 4.859 4.527 -0.000 0.000 0.322 38 F C 1.429 177.229 175.800 0.001 0.000 1.127 38 F CA -0.489 57.499 58.000 -0.019 0.000 1.164 38 F CB 0.061 39.066 39.000 0.010 0.000 1.101 38 F HN -0.122 nan 8.300 nan 0.000 0.529 39 G N 0.605 109.505 108.800 0.167 0.000 2.464 39 G HA2 0.014 3.974 3.960 -0.000 0.000 0.231 39 G HA3 0.014 3.974 3.960 -0.000 0.000 0.231 39 G C 0.571 175.520 174.900 0.081 0.000 1.267 39 G CA -0.057 45.107 45.100 0.107 0.000 0.863 39 G HN 0.536 nan 8.290 nan 0.000 0.559 40 R N -0.151 120.386 120.500 0.061 0.000 3.387 40 R HA -0.188 4.152 4.340 -0.000 0.000 0.254 40 R C -0.285 176.035 176.300 0.034 0.000 1.006 40 R CA 1.595 57.719 56.100 0.040 0.000 0.677 40 R CB -1.328 28.991 30.300 0.031 0.000 1.063 40 R HN 0.779 nan 8.270 nan 0.000 0.453 41 E N -1.894 118.330 120.200 0.039 0.000 2.343 41 E HA 0.067 4.417 4.350 -0.000 0.000 0.278 41 E C -0.085 176.508 176.600 -0.013 0.000 0.910 41 E CA -0.422 55.986 56.400 0.014 0.000 0.757 41 E CB 1.775 31.493 29.700 0.030 0.000 1.218 41 E HN 0.057 nan 8.360 nan 0.000 0.435 42 T N 1.002 115.533 114.554 -0.038 0.000 3.320 42 T HA -0.037 4.313 4.350 -0.000 0.000 0.262 42 T C 1.040 175.675 174.700 -0.108 0.000 1.187 42 T CA 1.305 63.372 62.100 -0.055 0.000 1.038 42 T CB -0.304 68.533 68.868 -0.052 0.000 0.939 42 T HN 0.514 nan 8.240 nan 0.000 0.550 43 A N 2.267 124.988 122.820 -0.166 0.000 1.862 43 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 43 A C 2.241 179.640 177.584 -0.308 0.000 1.220 43 A CA 0.769 52.578 52.037 -0.379 0.000 0.616 43 A CB -0.395 18.159 19.000 -0.744 0.000 0.878 43 A HN 0.695 nan 8.150 nan 0.000 0.453 44 R N 0.358 120.804 120.500 -0.090 0.000 2.355 44 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 44 R C 1.473 177.803 176.300 0.050 0.000 1.107 44 R CA 1.578 57.738 56.100 0.100 0.000 1.021 44 R CB -0.648 29.779 30.300 0.211 0.000 0.852 44 R HN 0.534 nan 8.270 nan 0.000 0.475 45 M N 1.129 120.728 119.600 -0.002 0.000 2.248 45 M HA -0.000 4.480 4.480 -0.000 0.000 0.265 45 M C 2.429 178.740 176.300 0.019 0.000 1.079 45 M CA 1.202 56.510 55.300 0.013 0.000 1.150 45 M CB -1.300 31.301 32.600 0.002 0.000 1.366 45 M HN 0.151 nan 8.290 nan 0.000 0.433 46 V N 0.760 120.665 119.914 -0.016 0.000 2.594 46 V HA -0.115 4.005 4.120 -0.000 0.000 0.253 46 V C 2.477 178.607 176.094 0.060 0.000 1.069 46 V CA 1.701 64.006 62.300 0.009 0.000 1.082 46 V CB -1.670 30.119 31.823 -0.056 0.000 0.680 46 V HN 0.362 nan 8.190 nan 0.000 0.469 47 V N -0.514 119.427 119.914 0.045 0.000 2.667 47 V HA -0.000 4.120 4.120 -0.000 0.000 0.252 47 V C 2.581 178.726 176.094 0.084 0.000 1.065 47 V CA 1.831 64.185 62.300 0.090 0.000 1.083 47 V CB -1.041 30.869 31.823 0.145 0.000 0.692 47 V HN 0.505 nan 8.190 nan 0.000 0.468 48 R N -0.157 120.386 120.500 0.071 0.000 2.210 48 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 48 R C 2.405 178.730 176.300 0.041 0.000 1.010 48 R CA 0.791 56.921 56.100 0.051 0.000 1.008 48 R CB -0.308 30.020 30.300 0.047 0.000 0.923 48 R HN 0.605 nan 8.270 nan 0.000 0.469 49 Q N 1.183 121.036 119.800 0.088 0.000 2.077 49 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 49 Q C -0.804 175.162 176.000 -0.055 0.000 0.989 49 Q CA 1.515 57.395 55.803 0.128 0.000 0.853 49 Q CB -1.013 27.943 28.738 0.365 0.000 0.907 49 Q HN 0.321 nan 8.270 nan 0.000 0.418 50 P HA -0.096 nan 4.420 nan 0.000 0.239 50 P C 0.636 177.808 177.300 -0.214 0.000 1.184 50 P CA 1.129 64.016 63.100 -0.356 0.000 0.760 50 P CB 0.020 31.612 31.700 -0.180 0.000 0.884 51 L N -1.042 120.110 121.223 -0.118 0.000 2.586 51 L HA 0.185 4.525 4.340 -0.000 0.000 0.204 51 L C 2.193 179.026 176.870 -0.063 0.000 1.053 51 L CA 0.143 54.937 54.840 -0.078 0.000 0.856 51 L CB -0.797 41.241 42.059 -0.035 0.000 1.192 51 L HN -0.254 nan 8.230 nan 0.000 0.484 52 E N 1.172 121.348 120.200 -0.039 0.000 2.396 52 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 52 E C 1.850 178.431 176.600 -0.031 0.000 1.023 52 E CA 0.880 57.269 56.400 -0.018 0.000 0.857 52 E CB 0.201 29.908 29.700 0.011 0.000 0.775 52 E HN 0.329 nan 8.360 nan 0.000 0.525 53 L N 0.320 121.499 121.223 -0.075 0.000 2.537 53 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 53 L C 1.751 178.574 176.870 -0.079 0.000 1.065 53 L CA 0.757 55.548 54.840 -0.082 0.000 0.860 53 L CB 0.298 42.265 42.059 -0.153 0.000 1.086 53 L HN -0.007 nan 8.230 nan 0.000 0.482 54 V N -2.995 116.864 119.914 -0.092 0.000 3.528 54 V HA 0.341 4.461 4.120 -0.000 0.000 0.294 54 V C -0.615 175.451 176.094 -0.045 0.000 1.404 54 V CA -0.646 61.614 62.300 -0.067 0.000 1.065 54 V CB -0.240 31.533 31.823 -0.083 0.000 0.904 54 V HN 0.402 nan 8.190 nan 0.000 0.435 55 D N 0.898 121.273 120.400 -0.042 0.000 9.995 55 D HA -0.114 4.526 4.640 -0.000 0.000 0.302 55 D C -0.568 175.709 176.300 -0.039 0.000 2.824 55 D CA 1.351 55.333 54.000 -0.029 0.000 2.571 55 D CB -0.681 40.110 40.800 -0.015 0.000 1.084 55 D HN 0.754 nan 8.370 nan 0.000 0.817 56 M N -1.710 117.872 119.600 -0.030 0.000 3.815 56 M HA 0.640 5.120 4.480 -0.000 0.000 0.347 56 M C 0.600 176.890 176.300 -0.016 0.000 1.626 56 M CA -0.323 54.958 55.300 -0.033 0.000 0.844 56 M CB 1.082 33.659 32.600 -0.037 0.000 2.202 56 M HN 0.418 nan 8.290 nan 0.000 0.467 57 V N -1.255 118.653 119.914 -0.010 0.000 0.497 57 V HA -0.281 3.839 4.120 -0.000 0.000 0.072 57 V C 0.643 176.736 176.094 -0.002 0.000 2.746 57 V CA 2.257 64.557 62.300 0.000 0.000 3.772 57 V CB -2.101 29.725 31.823 0.005 0.000 1.136 57 V HN 1.044 nan 8.190 nan 0.000 1.139 58 E N -1.488 118.708 120.200 -0.006 0.000 2.810 58 E HA 0.275 4.625 4.350 -0.000 0.000 0.214 58 E C 0.945 177.540 176.600 -0.008 0.000 0.980 58 E CA -0.039 56.358 56.400 -0.004 0.000 1.159 58 E CB 0.731 30.431 29.700 0.001 0.000 1.047 58 E HN 0.658 nan 8.360 nan 0.000 0.484 59 K N 0.671 121.058 120.400 -0.022 0.000 2.556 59 K HA 0.338 4.657 4.320 -0.000 0.000 0.201 59 K C 0.884 177.446 176.600 -0.063 0.000 1.423 59 K CA 0.451 56.716 56.287 -0.037 0.000 1.010 59 K CB 1.414 33.881 32.500 -0.054 0.000 1.409 59 K HN 0.131 nan 8.250 nan 0.000 0.538 60 L N -0.892 120.293 121.223 -0.064 0.000 3.075 60 L HA 0.416 4.756 4.340 -0.000 0.000 0.274 60 L C -2.152 174.699 176.870 -0.032 0.000 1.006 60 L CA -1.101 53.701 54.840 -0.064 0.000 0.972 60 L CB 1.424 43.403 42.059 -0.134 0.000 1.515 60 L HN -0.068 nan 8.230 nan 0.000 0.402 61 D N 0.825 121.220 120.400 -0.009 0.000 2.723 61 D HA 0.776 5.416 4.640 -0.000 0.000 0.247 61 D C -1.026 175.309 176.300 0.058 0.000 1.134 61 D CA -0.400 53.615 54.000 0.025 0.000 1.099 61 D CB 1.944 42.764 40.800 0.033 0.000 1.287 61 D HN 0.855 nan 8.370 nan 0.000 0.634 62 L N -3.924 117.363 121.223 0.105 0.000 2.869 62 L HA 0.454 4.794 4.340 -0.000 0.000 0.265 62 L C -1.884 175.151 176.870 0.275 0.000 1.011 62 L CA -0.981 53.966 54.840 0.178 0.000 0.913 62 L CB 0.729 42.868 42.059 0.135 0.000 1.490 62 L HN 0.583 nan 8.230 nan 0.000 0.410 63 Y N 2.153 122.582 120.300 0.216 0.000 2.464 63 Y HA 0.711 5.261 4.550 -0.000 0.000 0.326 63 Y C -0.595 175.463 175.900 0.263 0.000 0.969 63 Y CA -1.113 57.131 58.100 0.240 0.000 1.270 63 Y CB 0.778 39.411 38.460 0.288 0.000 1.103 63 Y HN 0.510 nan 8.280 nan 0.000 0.491 64 I N 4.297 124.806 120.570 -0.102 0.000 2.499 64 I HA 0.553 4.723 4.170 -0.000 0.000 0.296 64 I C -0.063 175.851 176.117 -0.340 0.000 0.992 64 I CA -0.082 61.125 61.300 -0.156 0.000 1.297 64 I CB 1.608 39.571 38.000 -0.063 0.000 1.410 64 I HN 0.513 nan 8.210 nan 0.000 0.507 65 T N 4.436 118.864 114.554 -0.211 0.000 3.842 65 T HA 0.441 4.791 4.350 -0.000 0.000 0.336 65 T C -1.134 173.518 174.700 -0.079 0.000 0.900 65 T CA -0.416 61.565 62.100 -0.198 0.000 1.022 65 T CB 1.145 69.907 68.868 -0.177 0.000 1.068 65 T HN 0.491 nan 8.240 nan 0.000 0.464 66 V N 3.318 123.191 119.914 -0.067 0.000 2.914 66 V HA 0.969 5.088 4.120 -0.000 0.000 0.314 66 V C -1.870 174.240 176.094 0.027 0.000 1.084 66 V CA -0.715 61.594 62.300 0.014 0.000 0.963 66 V CB 2.221 34.093 31.823 0.082 0.000 1.025 66 V HN 0.781 nan 8.190 nan 0.000 0.432 67 K N 2.676 123.107 120.400 0.052 0.000 2.536 67 K HA 0.881 5.201 4.320 -0.000 0.000 0.269 67 K C -0.335 176.303 176.600 0.064 0.000 0.965 67 K CA 0.063 56.383 56.287 0.056 0.000 0.860 67 K CB 1.621 34.142 32.500 0.035 0.000 1.423 67 K HN 1.729 nan 8.250 nan 0.000 0.438 68 G N 0.105 108.943 108.800 0.062 0.000 2.854 68 G HA2 0.317 4.277 3.960 -0.000 0.000 0.686 68 G HA3 0.317 4.277 3.960 -0.000 0.000 0.686 68 G C 0.343 175.278 174.900 0.059 0.000 1.202 68 G CA 0.183 45.314 45.100 0.052 0.000 0.878 68 G HN 1.448 nan 8.290 nan 0.000 0.583 69 G N 0.290 109.118 108.800 0.047 0.000 2.418 69 G HA2 0.595 4.555 3.960 -0.000 0.000 0.206 69 G HA3 0.595 4.555 3.960 -0.000 0.000 0.206 69 G C 0.883 175.810 174.900 0.043 0.000 1.202 69 G CA 0.842 45.967 45.100 0.041 0.000 1.061 69 G HN 2.808 nan 8.290 nan 0.000 0.563 70 G N -1.989 106.835 108.800 0.041 0.000 3.086 70 G HA2 0.696 4.656 3.960 -0.000 0.000 0.282 70 G HA3 0.696 4.656 3.960 -0.000 0.000 0.282 70 G C 0.891 175.820 174.900 0.047 0.000 1.343 70 G CA 0.285 45.404 45.100 0.032 0.000 0.895 70 G HN 0.911 nan 8.290 nan 0.000 0.557 71 I N 1.028 121.611 120.570 0.023 0.000 2.058 71 I HA -0.189 3.981 4.170 -0.000 0.000 0.235 71 I C 3.205 179.290 176.117 -0.054 0.000 1.053 71 I CA 2.628 63.952 61.300 0.040 0.000 1.313 71 I CB -0.609 37.385 38.000 -0.010 0.000 1.039 71 I HN 0.531 nan 8.210 nan 0.000 0.396 72 S N 0.473 116.117 115.700 -0.093 0.000 2.400 72 S HA -0.137 4.333 4.470 -0.000 0.000 0.232 72 S C 2.230 176.779 174.600 -0.086 0.000 1.025 72 S CA 1.108 59.229 58.200 -0.131 0.000 0.993 72 S CB -1.608 61.535 63.200 -0.096 0.000 0.808 72 S HN 0.499 nan 8.310 nan 0.000 0.478 73 G N 1.079 109.862 108.800 -0.028 0.000 2.433 73 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 73 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 73 G C 1.491 176.418 174.900 0.046 0.000 1.186 73 G CA 0.945 46.047 45.100 0.002 0.000 0.779 73 G HN 0.501 nan 8.290 nan 0.000 0.543 74 Q N 0.501 120.375 119.800 0.124 0.000 2.014 74 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 74 Q C 2.950 179.105 176.000 0.258 0.000 0.993 74 Q CA 2.144 58.107 55.803 0.267 0.000 0.850 74 Q CB -0.743 28.293 28.738 0.497 0.000 0.916 74 Q HN 0.421 nan 8.270 nan 0.000 0.417 75 A N -0.013 122.851 122.820 0.073 0.000 1.869 75 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 75 A C 2.307 179.858 177.584 -0.056 0.000 1.203 75 A CA 2.171 54.066 52.037 -0.236 0.000 0.638 75 A CB -1.666 16.870 19.000 -0.774 0.000 0.831 75 A HN 0.540 nan 8.150 nan 0.000 0.450 76 G N -0.851 107.906 108.800 -0.072 0.000 2.440 76 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 76 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 76 G C 1.778 176.690 174.900 0.021 0.000 1.154 76 G CA 1.819 46.898 45.100 -0.035 0.000 0.767 76 G HN 0.943 nan 8.290 nan 0.000 0.552 77 A N 0.879 123.722 122.820 0.038 0.000 1.883 77 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 77 A C 2.421 180.072 177.584 0.112 0.000 1.186 77 A CA 1.478 53.555 52.037 0.066 0.000 0.624 77 A CB -0.416 18.625 19.000 0.069 0.000 0.822 77 A HN 0.397 nan 8.150 nan 0.000 0.444 78 I N -1.018 119.625 120.570 0.121 0.000 2.163 78 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 78 I C 2.694 178.875 176.117 0.107 0.000 1.085 78 I CA 1.757 63.128 61.300 0.118 0.000 1.347 78 I CB -0.390 37.719 38.000 0.182 0.000 1.044 78 I HN 0.362 nan 8.210 nan 0.000 0.408 79 R N -0.121 120.453 120.500 0.124 0.000 2.170 79 R HA -0.256 4.084 4.340 -0.000 0.000 0.242 79 R C 2.316 178.730 176.300 0.190 0.000 1.145 79 R CA 1.703 57.896 56.100 0.154 0.000 0.984 79 R CB -0.251 30.154 30.300 0.175 0.000 0.869 79 R HN 0.418 nan 8.270 nan 0.000 0.455 80 H N -1.042 118.058 119.070 0.049 0.000 2.294 80 H HA 0.078 4.634 4.556 -0.000 0.000 0.306 80 H C 1.869 177.182 175.328 -0.025 0.000 1.065 80 H CA 1.900 57.964 56.048 0.027 0.000 1.343 80 H CB -0.574 29.192 29.762 0.006 0.000 1.396 80 H HN 0.292 nan 8.280 nan 0.000 0.506 81 G N 0.696 109.492 108.800 -0.007 0.000 2.469 81 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 81 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 81 G C 1.774 176.573 174.900 -0.168 0.000 1.150 81 G CA 1.197 46.199 45.100 -0.163 0.000 0.763 81 G HN 0.416 nan 8.290 nan 0.000 0.561 82 I N 0.121 120.645 120.570 -0.077 0.000 2.072 82 I HA -0.194 3.976 4.170 -0.000 0.000 0.235 82 I C 2.964 179.027 176.117 -0.089 0.000 1.058 82 I CA 1.757 63.021 61.300 -0.060 0.000 1.320 82 I CB -0.769 37.224 38.000 -0.011 0.000 1.047 82 I HN 0.203 nan 8.210 nan 0.000 0.397 83 T N 0.745 115.249 114.554 -0.083 0.000 2.778 83 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 83 T C 2.040 176.654 174.700 -0.143 0.000 1.050 83 T CA 1.484 63.515 62.100 -0.116 0.000 1.137 83 T CB -0.139 68.688 68.868 -0.069 0.000 0.860 83 T HN 0.205 nan 8.240 nan 0.000 0.468 84 R N 0.284 120.664 120.500 -0.201 0.000 2.073 84 R HA 0.109 4.449 4.340 -0.000 0.000 0.229 84 R C 2.779 178.973 176.300 -0.176 0.000 1.120 84 R CA 1.248 57.209 56.100 -0.231 0.000 0.967 84 R CB -0.721 29.380 30.300 -0.331 0.000 0.862 84 R HN 0.465 nan 8.270 nan 0.000 0.436 85 A N 1.221 123.942 122.820 -0.166 0.000 1.972 85 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 85 A C 2.011 179.542 177.584 -0.089 0.000 1.169 85 A CA 0.980 52.954 52.037 -0.105 0.000 0.635 85 A CB -0.342 18.625 19.000 -0.056 0.000 0.810 85 A HN 0.090 nan 8.150 nan 0.000 0.446 86 L N -0.299 120.874 121.223 -0.082 0.000 2.263 86 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 86 L C 2.558 179.383 176.870 -0.076 0.000 1.111 86 L CA 1.914 56.719 54.840 -0.059 0.000 0.773 86 L CB -0.845 41.173 42.059 -0.069 0.000 0.906 86 L HN 0.645 nan 8.230 nan 0.000 0.439 87 M N -0.651 118.880 119.600 -0.116 0.000 2.319 87 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 87 M C 1.649 177.833 176.300 -0.193 0.000 1.068 87 M CA 1.609 56.836 55.300 -0.122 0.000 1.118 87 M CB -0.565 31.973 32.600 -0.104 0.000 1.395 87 M HN 0.352 nan 8.290 nan 0.000 0.435 88 E N -0.983 119.037 120.200 -0.300 0.000 2.347 88 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 88 E C 1.423 177.453 176.600 -0.949 0.000 1.008 88 E CA 1.029 57.121 56.400 -0.513 0.000 0.852 88 E CB -0.208 29.208 29.700 -0.474 0.000 0.783 88 E HN 0.689 nan 8.360 nan 0.000 0.505 89 Y N 0.509 120.288 120.300 -0.868 0.000 2.464 89 Y HA 0.108 4.658 4.550 -0.000 0.000 0.288 89 Y C 0.046 175.815 175.900 -0.219 0.000 1.133 89 Y CA 0.528 58.292 58.100 -0.559 0.000 1.223 89 Y CB 1.145 39.464 38.460 -0.235 0.000 1.187 89 Y HN -0.222 nan 8.280 nan 0.000 0.539 90 D N 0.186 120.521 120.400 -0.110 0.000 2.319 90 D HA 0.110 4.750 4.640 -0.000 0.000 0.237 90 D C -0.226 176.029 176.300 -0.074 0.000 1.353 90 D CA -0.060 53.872 54.000 -0.113 0.000 0.992 90 D CB 0.773 41.567 40.800 -0.010 0.000 1.368 90 D HN 0.163 nan 8.370 nan 0.000 0.564 91 E N 0.865 121.010 120.200 -0.092 0.000 2.516 91 E HA -0.000 4.350 4.350 -0.000 0.000 0.199 91 E C 0.534 177.105 176.600 -0.048 0.000 1.069 91 E CA 0.303 56.662 56.400 -0.069 0.000 0.876 91 E CB 0.429 30.089 29.700 -0.067 0.000 0.843 91 E HN 0.167 nan 8.360 nan 0.000 0.530 92 S N 0.048 115.721 115.700 -0.045 0.000 2.554 92 S HA 0.037 4.507 4.470 -0.000 0.000 0.226 92 S C 1.183 175.769 174.600 -0.022 0.000 0.980 92 S CA -0.166 58.015 58.200 -0.032 0.000 0.939 92 S CB 0.258 63.438 63.200 -0.033 0.000 0.832 92 S HN 0.153 nan 8.310 nan 0.000 0.486 93 L N -1.539 119.671 121.223 -0.022 0.000 2.701 93 L HA 0.528 4.868 4.340 -0.000 0.000 0.238 93 L C 1.552 178.405 176.870 -0.028 0.000 1.106 93 L CA 0.494 55.323 54.840 -0.019 0.000 0.898 93 L CB -0.551 41.504 42.059 -0.008 0.000 1.188 93 L HN -0.085 nan 8.230 nan 0.000 0.508 94 R N 0.480 120.962 120.500 -0.031 0.000 2.193 94 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 94 R C 2.307 178.603 176.300 -0.007 0.000 1.110 94 R CA 1.160 57.242 56.100 -0.030 0.000 0.988 94 R CB -0.287 29.994 30.300 -0.032 0.000 0.871 94 R HN 0.617 nan 8.270 nan 0.000 0.458 95 S N 0.966 116.663 115.700 -0.005 0.000 2.372 95 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 95 S C 1.679 176.291 174.600 0.020 0.000 1.044 95 S CA 1.439 59.644 58.200 0.008 0.000 1.050 95 S CB 0.008 63.210 63.200 0.003 0.000 0.901 95 S HN 0.258 nan 8.310 nan 0.000 0.447 96 E N 1.023 121.229 120.200 0.011 0.000 2.152 96 E HA 0.031 4.381 4.350 -0.000 0.000 0.192 96 E C 2.147 178.777 176.600 0.049 0.000 0.983 96 E CA 0.733 57.146 56.400 0.022 0.000 0.818 96 E CB -0.428 29.273 29.700 0.002 0.000 0.758 96 E HN 0.616 nan 8.360 nan 0.000 0.467 97 L N 0.229 121.461 121.223 0.015 0.000 2.056 97 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 97 L C 2.749 179.770 176.870 0.252 0.000 1.078 97 L CA 1.176 56.037 54.840 0.035 0.000 0.749 97 L CB -0.608 41.393 42.059 -0.098 0.000 0.901 97 L HN 0.050 nan 8.230 nan 0.000 0.433 98 R N 2.097 122.680 120.500 0.137 0.000 2.088 98 R HA -0.230 4.110 4.340 -0.000 0.000 0.232 98 R C 2.417 178.789 176.300 0.119 0.000 1.136 98 R CA 2.329 58.504 56.100 0.125 0.000 0.926 98 R CB -0.262 30.078 30.300 0.067 0.000 0.837 98 R HN 0.400 nan 8.270 nan 0.000 0.429 99 K N -0.167 120.287 120.400 0.089 0.000 2.160 99 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 99 K C 1.576 178.229 176.600 0.087 0.000 1.047 99 K CA 1.759 58.087 56.287 0.068 0.000 0.930 99 K CB -0.328 32.203 32.500 0.052 0.000 0.720 99 K HN 0.281 nan 8.250 nan 0.000 0.450 100 A N 1.189 124.111 122.820 0.170 0.000 2.302 100 A HA 0.346 4.666 4.320 -0.000 0.000 0.219 100 A C 0.897 178.531 177.584 0.084 0.000 1.243 100 A CA 0.125 52.297 52.037 0.226 0.000 0.856 100 A CB -0.844 18.407 19.000 0.419 0.000 0.893 100 A HN 0.567 nan 8.150 nan 0.000 0.491 101 G N -1.594 107.215 108.800 0.015 0.000 2.438 101 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.272 101 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.272 101 G C -0.055 174.548 174.900 -0.496 0.000 0.991 101 G CA 0.379 45.362 45.100 -0.194 0.000 1.348 101 G HN 0.509 nan 8.290 nan 0.000 0.483 102 F N -0.428 119.544 119.950 0.036 0.000 1.827 102 F HA 0.091 4.618 4.527 -0.000 0.000 0.264 102 F C 2.434 178.304 175.800 0.116 0.000 1.109 102 F CA 0.681 58.718 58.000 0.062 0.000 1.264 102 F CB -0.575 38.442 39.000 0.027 0.000 1.648 102 F HN 0.541 nan 8.300 nan 0.000 0.513 103 V N 0.112 120.186 119.914 0.267 0.000 2.469 103 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 103 V C 1.132 177.381 176.094 0.258 0.000 1.064 103 V CA 1.536 63.931 62.300 0.159 0.000 1.066 103 V CB -2.013 29.861 31.823 0.085 0.000 0.667 103 V HN 0.426 nan 8.190 nan 0.000 0.461 104 T N 0.352 115.018 114.554 0.188 0.000 2.940 104 T HA 0.220 4.570 4.350 -0.000 0.000 0.309 104 T C 0.155 174.910 174.700 0.090 0.000 1.056 104 T CA -0.532 61.640 62.100 0.121 0.000 1.137 104 T CB 0.835 69.722 68.868 0.032 0.000 0.976 104 T HN 0.527 nan 8.240 nan 0.000 0.547 105 R N 2.309 122.801 120.500 -0.012 0.000 2.239 105 R HA 0.163 4.502 4.340 -0.000 0.000 0.332 105 R C -0.725 175.479 176.300 -0.160 0.000 0.988 105 R CA -0.654 55.301 56.100 -0.241 0.000 0.859 105 R CB 0.499 30.723 30.300 -0.126 0.000 1.148 105 R HN 0.768 nan 8.270 nan 0.000 0.482 106 D N 3.347 123.634 120.400 -0.188 0.000 2.422 106 D HA -0.049 4.591 4.640 -0.000 0.000 0.283 106 D C -0.017 176.226 176.300 -0.094 0.000 1.428 106 D CA 0.346 54.274 54.000 -0.121 0.000 1.117 106 D CB 0.256 40.983 40.800 -0.121 0.000 1.120 106 D HN 0.475 nan 8.370 nan 0.000 0.543 107 A N 5.697 128.476 122.820 -0.067 0.000 3.046 107 A HA 0.091 4.411 4.320 -0.000 0.000 0.259 107 A C 0.502 178.062 177.584 -0.040 0.000 1.843 107 A CA -0.032 51.976 52.037 -0.048 0.000 1.451 107 A CB -0.229 18.751 19.000 -0.032 0.000 1.025 107 A HN 0.406 nan 8.150 nan 0.000 0.625 108 R N 0.423 120.896 120.500 -0.046 0.000 2.686 108 R HA 0.637 4.977 4.340 -0.000 0.000 0.286 108 R C -1.025 175.256 176.300 -0.032 0.000 0.969 108 R CA -0.732 55.346 56.100 -0.037 0.000 0.898 108 R CB 1.802 32.078 30.300 -0.041 0.000 1.183 108 R HN 0.470 nan 8.270 nan 0.000 0.456 109 Q N 1.397 121.182 119.800 -0.024 0.000 2.426 109 Q HA 0.209 4.549 4.340 -0.000 0.000 0.278 109 Q C -0.846 175.145 176.000 -0.015 0.000 1.007 109 Q CA -0.706 55.086 55.803 -0.019 0.000 0.850 109 Q CB 2.658 31.387 28.738 -0.015 0.000 1.427 109 Q HN 0.432 nan 8.270 nan 0.000 0.391 110 V N 2.228 122.134 119.914 -0.012 0.000 2.992 110 V HA -0.183 3.937 4.120 -0.000 0.000 0.294 110 V C 0.528 176.617 176.094 -0.008 0.000 1.254 110 V CA 0.949 63.243 62.300 -0.010 0.000 1.359 110 V CB 0.350 32.169 31.823 -0.007 0.000 0.914 110 V HN 0.674 nan 8.190 nan 0.000 0.519 111 E N 4.078 124.273 120.200 -0.008 0.000 2.259 111 E HA 0.350 4.700 4.350 -0.000 0.000 0.281 111 E C 0.173 176.771 176.600 -0.004 0.000 1.027 111 E CA -0.591 55.805 56.400 -0.006 0.000 0.838 111 E CB 0.647 30.343 29.700 -0.007 0.000 1.066 111 E HN 0.603 nan 8.360 nan 0.000 0.401 112 R N 3.229 123.727 120.500 -0.003 0.000 2.491 112 R HA 0.165 4.505 4.340 -0.000 0.000 0.283 112 R C 0.037 176.336 176.300 -0.002 0.000 1.072 112 R CA -0.574 55.525 56.100 -0.002 0.000 1.048 112 R CB 0.569 30.868 30.300 -0.002 0.000 0.983 112 R HN 0.270 nan 8.270 nan 0.000 0.450 113 K N 2.926 123.326 120.400 -0.001 0.000 2.412 113 K HA 0.021 4.341 4.320 -0.000 0.000 0.281 113 K C -0.828 175.771 176.600 -0.000 0.000 1.027 113 K CA -0.036 56.251 56.287 -0.000 0.000 0.989 113 K CB 0.579 33.080 32.500 0.001 0.000 0.935 113 K HN 0.543 nan 8.250 nan 0.000 0.475 114 K N 2.362 122.761 120.400 -0.001 0.000 2.123 114 K HA 0.203 4.523 4.320 -0.000 0.000 0.259 114 K C -0.598 176.001 176.600 -0.001 0.000 0.960 114 K CA -0.765 55.522 56.287 -0.001 0.000 0.872 114 K CB 1.974 34.473 32.500 -0.002 0.000 1.079 114 K HN 0.373 nan 8.250 nan 0.000 0.440 115 V N 2.327 122.240 119.914 -0.001 0.000 2.901 115 V HA 0.210 4.330 4.120 -0.000 0.000 0.307 115 V C 1.190 177.283 176.094 -0.002 0.000 1.084 115 V CA 2.211 64.510 62.300 -0.001 0.000 1.184 115 V CB 0.265 32.087 31.823 -0.002 0.000 0.941 115 V HN 0.994 nan 8.190 nan 0.000 0.493 116 G N 4.192 112.992 108.800 -0.001 0.000 2.579 116 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 116 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 116 G C 0.264 175.166 174.900 0.002 0.000 1.201 116 G CA 0.305 45.404 45.100 -0.001 0.000 0.710 116 G HN 0.832 nan 8.290 nan 0.000 0.516 117 L N -0.239 120.985 121.223 0.003 0.000 2.540 117 L HA 0.531 4.871 4.340 -0.000 0.000 0.215 117 L C 2.003 178.877 176.870 0.007 0.000 1.204 117 L CA 0.017 54.861 54.840 0.006 0.000 0.841 117 L CB 0.282 42.343 42.059 0.004 0.000 1.420 117 L HN 0.303 nan 8.230 nan 0.000 0.519 118 R N -0.150 120.355 120.500 0.008 0.000 2.469 118 R HA 0.153 4.493 4.340 -0.000 0.000 0.250 118 R C 0.158 176.462 176.300 0.005 0.000 0.909 118 R CA 0.251 56.356 56.100 0.008 0.000 1.050 118 R CB 0.738 31.044 30.300 0.011 0.000 1.256 118 R HN 0.534 nan 8.270 nan 0.000 0.550 119 K N -0.235 120.167 120.400 0.004 0.000 3.438 119 K HA 0.120 4.440 4.320 -0.000 0.000 0.171 119 K C -0.453 176.148 176.600 0.001 0.000 1.154 119 K CA 0.656 56.944 56.287 0.002 0.000 0.728 119 K CB 0.349 32.850 32.500 0.002 0.000 0.956 119 K HN 0.104 nan 8.250 nan 0.000 0.529 120 A N 0.696 123.517 122.820 0.001 0.000 4.529 120 A HA -0.298 4.022 4.320 -0.000 0.000 0.259 120 A C 1.202 178.786 177.584 -0.001 0.000 0.736 120 A CA 2.083 54.120 52.037 -0.001 0.000 1.138 120 A CB -0.742 18.257 19.000 -0.002 0.000 1.079 120 A HN 0.633 nan 8.150 nan 0.000 0.725 121 R N -2.607 117.893 120.500 0.001 0.000 3.246 121 R HA 0.109 4.449 4.340 -0.000 0.000 0.144 121 R C 0.823 177.127 176.300 0.006 0.000 0.772 121 R CA 0.299 56.401 56.100 0.002 0.000 1.364 121 R CB -0.212 30.089 30.300 0.001 0.000 1.665 121 R HN 0.546 nan 8.270 nan 0.000 0.520 122 R N 3.681 124.185 120.500 0.007 0.000 2.723 122 R HA -0.019 4.321 4.340 -0.000 0.000 0.358 122 R C -0.570 175.740 176.300 0.015 0.000 0.966 122 R CA 0.457 56.564 56.100 0.011 0.000 1.022 122 R CB 0.003 30.308 30.300 0.009 0.000 0.945 122 R HN -0.020 nan 8.270 nan 0.000 0.420 123 R N 6.443 126.956 120.500 0.022 0.000 2.221 123 R HA 0.250 4.590 4.340 -0.000 0.000 0.327 123 R C -1.934 174.392 176.300 0.044 0.000 1.033 123 R CA -1.870 54.248 56.100 0.029 0.000 0.887 123 R CB 0.706 31.024 30.300 0.030 0.000 1.057 123 R HN 0.576 nan 8.270 nan 0.000 0.455 124 P HA -0.098 nan 4.420 nan 0.000 0.264 124 P C -0.623 176.732 177.300 0.091 0.000 1.183 124 P CA 0.034 63.165 63.100 0.053 0.000 0.763 124 P CB 0.582 32.309 31.700 0.045 0.000 0.807 125 Q N 2.301 122.146 119.800 0.075 0.000 2.364 125 Q HA 0.101 4.441 4.340 -0.000 0.000 0.267 125 Q C -0.014 176.060 176.000 0.125 0.000 0.999 125 Q CA -0.146 55.709 55.803 0.086 0.000 0.886 125 Q CB 0.116 28.854 28.738 -0.000 0.000 1.243 125 Q HN 0.593 nan 8.270 nan 0.000 0.415 126 F N 0.964 120.912 119.950 -0.002 0.000 2.704 126 F HA 0.188 4.715 4.527 -0.000 0.000 0.304 126 F C 1.311 177.110 175.800 -0.002 0.000 1.094 126 F CA 0.049 58.048 58.000 -0.002 0.000 1.275 126 F CB 0.057 39.056 39.000 -0.002 0.000 1.073 126 F HN 0.887 nan 8.300 nan 0.000 0.586 127 S N 1.034 116.274 115.700 -0.768 0.000 4.103 127 S HA -0.496 3.974 4.470 -0.000 0.000 0.537 127 S C 0.695 174.873 174.600 -0.704 0.000 1.117 127 S CA 1.681 59.487 58.200 -0.656 0.000 3.527 127 S CB -1.806 61.227 63.200 -0.278 0.000 2.164 127 S HN 0.644 nan 8.310 nan 0.000 0.459 128 K N 4.110 124.317 120.400 -0.321 0.000 2.436 128 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 128 K C 0.508 177.124 176.600 0.026 0.000 1.044 128 K CA 0.053 56.263 56.287 -0.129 0.000 1.028 128 K CB 0.460 32.941 32.500 -0.031 0.000 0.919 128 K HN 0.512 nan 8.250 nan 0.000 0.474 129 R N 0.000 120.562 120.500 0.103 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.307 56.100 0.344 0.000 0.921 129 R CB 0.000 30.505 30.300 0.341 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535