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 2uyj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIIETQRA PGAIGPYVQG VDLGSMVFTS GQIPVXPQTG EIPADVQDQA DATA SEQUENCE RLSLENVKAI VVAAGLSVGD IIKMTVFITD LNDFATINEV YKQFFDEHQA DATA SEQUENCE TYPTRSCVQV ARLPKDVKLE IEAIAVRS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 1.853 122.272 120.400 0.031 0.000 2.948 2 K HA -0.153 4.162 4.320 -0.010 0.000 0.253 2 K C -0.141 176.476 176.600 0.028 0.000 0.970 2 K CA 1.451 57.755 56.287 0.027 0.000 0.716 2 K CB -1.280 31.229 32.500 0.015 0.000 1.249 2 K HN 0.463 nan 8.250 nan 0.000 0.483 3 K N 1.193 121.613 120.400 0.033 0.000 2.378 3 K HA 0.173 4.487 4.320 -0.010 0.000 0.288 3 K C 0.379 177.001 176.600 0.036 0.000 1.057 3 K CA -0.127 56.178 56.287 0.030 0.000 0.971 3 K CB -0.086 32.432 32.500 0.030 0.000 0.975 3 K HN 0.210 nan 8.250 nan 0.000 0.475 4 I N 5.387 125.973 120.570 0.028 0.000 2.752 4 I HA 0.054 4.218 4.170 -0.010 0.000 0.289 4 I C 0.728 176.863 176.117 0.030 0.000 1.197 4 I CA 0.459 61.776 61.300 0.028 0.000 1.432 4 I CB 0.315 38.322 38.000 0.013 0.000 1.359 4 I HN 0.535 nan 8.210 nan 0.000 0.571 5 I N 6.811 127.405 120.570 0.040 0.000 2.353 5 I HA 0.314 4.478 4.170 -0.010 0.000 0.293 5 I C 0.133 176.268 176.117 0.030 0.000 0.992 5 I CA -0.193 61.130 61.300 0.038 0.000 1.268 5 I CB 1.045 39.075 38.000 0.049 0.000 1.387 5 I HN 0.586 nan 8.210 nan 0.000 0.478 6 E N 4.060 124.274 120.200 0.022 0.000 2.260 6 E HA 0.435 4.779 4.350 -0.010 0.000 0.266 6 E C -1.372 175.238 176.600 0.016 0.000 0.887 6 E CA -0.369 56.039 56.400 0.014 0.000 0.777 6 E CB 2.101 31.803 29.700 0.002 0.000 1.205 6 E HN 0.587 nan 8.360 nan 0.000 0.414 7 T N 1.610 116.176 114.554 0.019 0.000 2.903 7 T HA 0.433 4.777 4.350 -0.010 0.000 0.299 7 T C 0.206 174.916 174.700 0.018 0.000 1.093 7 T CA 0.343 62.455 62.100 0.019 0.000 1.002 7 T CB 1.712 70.594 68.868 0.024 0.000 1.127 7 T HN 0.457 nan 8.240 nan 0.000 0.488 8 Q N 1.763 121.572 119.800 0.016 0.000 2.319 8 Q HA 0.250 4.584 4.340 -0.010 0.000 0.202 8 Q C 1.812 177.823 176.000 0.018 0.000 0.896 8 Q CA 0.426 56.237 55.803 0.015 0.000 0.942 8 Q CB -0.262 28.483 28.738 0.011 0.000 1.083 8 Q HN 0.769 nan 8.270 nan 0.000 0.510 9 R N -0.044 120.468 120.500 0.021 0.000 2.323 9 R HA 0.416 4.750 4.340 -0.010 0.000 0.198 9 R C 0.417 176.732 176.300 0.025 0.000 0.988 9 R CA 0.606 56.720 56.100 0.023 0.000 1.041 9 R CB 0.390 30.704 30.300 0.024 0.000 0.926 9 R HN 0.487 nan 8.270 nan 0.000 0.476 10 A N 1.339 124.176 122.820 0.029 0.000 2.413 10 A HA 0.572 4.886 4.320 -0.010 0.000 0.307 10 A C -2.636 174.972 177.584 0.040 0.000 1.087 10 A CA -2.002 50.055 52.037 0.035 0.000 0.750 10 A CB 1.293 20.319 19.000 0.043 0.000 1.296 10 A HN -0.160 nan 8.150 nan 0.000 0.423 11 P HA 0.239 nan 4.420 nan 0.000 0.265 11 P C 0.572 177.909 177.300 0.062 0.000 1.193 11 P CA 0.493 63.624 63.100 0.051 0.000 0.765 11 P CB 0.556 32.292 31.700 0.060 0.000 0.823 12 G N 2.605 111.429 108.800 0.040 0.000 2.559 12 G HA2 0.307 4.261 3.960 -0.010 0.000 0.235 12 G HA3 0.307 4.261 3.960 -0.010 0.000 0.235 12 G C -0.090 174.820 174.900 0.017 0.000 1.266 12 G CA -0.192 44.917 45.100 0.016 0.000 0.847 12 G HN 0.646 nan 8.290 nan 0.000 0.583 13 A N 0.962 123.730 122.820 -0.087 0.000 2.522 13 A HA 0.312 4.626 4.320 -0.010 0.000 0.256 13 A C 0.466 177.911 177.584 -0.232 0.000 1.086 13 A CA -0.182 51.652 52.037 -0.338 0.000 0.763 13 A CB 0.116 18.694 19.000 -0.704 0.000 1.024 13 A HN 0.473 nan 8.150 nan 0.000 0.502 14 I N 2.814 123.385 120.570 0.002 0.000 3.555 14 I HA 0.431 4.595 4.170 -0.010 0.000 0.343 14 I C 1.032 177.243 176.117 0.156 0.000 1.426 14 I CA 0.500 61.870 61.300 0.117 0.000 1.157 14 I CB -0.892 37.209 38.000 0.168 0.000 1.526 14 I HN 0.984 nan 8.210 nan 0.000 0.461 15 G N 2.332 111.137 108.800 0.009 0.000 2.340 15 G HA2 0.053 4.007 3.960 -0.010 0.000 0.282 15 G HA3 0.053 4.007 3.960 -0.010 0.000 0.282 15 G C -2.762 172.128 174.900 -0.016 0.000 1.312 15 G CA -0.733 44.413 45.100 0.075 0.000 0.942 15 G HN -0.046 nan 8.290 nan 0.000 0.495 16 P HA 0.368 nan 4.420 nan 0.000 0.226 16 P C -1.149 176.250 177.300 0.164 0.000 1.783 16 P CA 0.357 63.499 63.100 0.070 0.000 0.980 16 P CB -1.051 30.690 31.700 0.069 0.000 1.967 17 Y N -0.829 119.472 120.300 0.002 0.000 2.670 17 Y HA 0.649 5.194 4.550 -0.008 0.000 0.334 17 Y C -1.048 174.858 175.900 0.010 0.000 1.185 17 Y CA -1.890 56.213 58.100 0.005 0.000 1.053 17 Y CB 0.730 39.195 38.460 0.008 0.000 1.298 17 Y HN -0.054 nan 8.280 nan 0.000 0.459 18 V N -0.623 119.332 119.914 0.068 0.000 2.815 18 V HA 0.474 4.588 4.120 -0.010 0.000 0.314 18 V C 0.621 176.817 176.094 0.170 0.000 1.064 18 V CA -0.822 61.478 62.300 0.001 0.000 0.952 18 V CB 1.781 33.611 31.823 0.011 0.000 1.020 18 V HN 1.037 nan 8.190 nan 0.000 0.439 19 Q N 2.328 122.200 119.800 0.120 0.000 2.061 19 Q HA 0.171 4.505 4.340 -0.010 0.000 0.204 19 Q C 0.988 177.074 176.000 0.143 0.000 0.984 19 Q CA 1.936 57.837 55.803 0.163 0.000 0.846 19 Q CB -0.086 28.714 28.738 0.104 0.000 0.902 19 Q HN 1.059 nan 8.270 nan 0.000 0.421 20 G N -1.237 107.631 108.800 0.112 0.000 2.690 20 G HA2 0.530 4.484 3.960 -0.010 0.000 0.291 20 G HA3 0.530 4.484 3.960 -0.010 0.000 0.291 20 G C -1.780 173.185 174.900 0.107 0.000 1.403 20 G CA -0.581 44.590 45.100 0.118 0.000 0.864 20 G HN -0.042 nan 8.290 nan 0.000 0.480 21 V N 0.805 120.800 119.914 0.135 0.000 2.588 21 V HA 0.492 4.606 4.120 -0.010 0.000 0.304 21 V C -1.279 174.898 176.094 0.139 0.000 1.042 21 V CA -0.757 61.613 62.300 0.118 0.000 0.877 21 V CB 1.993 33.877 31.823 0.102 0.000 0.996 21 V HN 0.753 nan 8.190 nan 0.000 0.425 22 D N 3.691 124.150 120.400 0.099 0.000 2.349 22 D HA 0.416 5.050 4.640 -0.010 0.000 0.232 22 D C 0.432 176.784 176.300 0.088 0.000 1.071 22 D CA -0.238 53.816 54.000 0.091 0.000 0.832 22 D CB 1.751 42.588 40.800 0.060 0.000 1.086 22 D HN 0.438 nan 8.370 nan 0.000 0.504 23 L N 2.786 124.075 121.223 0.110 0.000 2.607 23 L HA 0.312 4.646 4.340 -0.010 0.000 0.228 23 L C 1.737 178.649 176.870 0.069 0.000 1.123 23 L CA 0.294 55.192 54.840 0.097 0.000 0.890 23 L CB -0.008 42.135 42.059 0.140 0.000 1.103 23 L HN 0.725 nan 8.230 nan 0.000 0.468 24 G N 0.372 109.207 108.800 0.058 0.000 4.024 24 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.206 24 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.206 24 G C 1.124 176.046 174.900 0.038 0.000 1.608 24 G CA 0.373 45.498 45.100 0.042 0.000 1.221 24 G HN 0.303 nan 8.290 nan 0.000 0.623 25 S N 1.247 116.972 115.700 0.042 0.000 2.387 25 S HA 0.354 4.818 4.470 -0.010 0.000 0.226 25 S C 1.304 175.920 174.600 0.026 0.000 1.026 25 S CA 1.739 59.959 58.200 0.032 0.000 0.972 25 S CB -0.347 62.873 63.200 0.035 0.000 0.814 25 S HN 1.251 nan 8.310 nan 0.000 0.477 26 M N 0.285 119.913 119.600 0.046 0.000 2.644 26 M HA 0.763 5.237 4.480 -0.010 0.000 0.304 26 M C -1.752 174.577 176.300 0.048 0.000 1.215 26 M CA -1.056 54.250 55.300 0.011 0.000 0.871 26 M CB 2.226 34.798 32.600 -0.047 0.000 1.740 26 M HN -0.178 nan 8.290 nan 0.000 0.464 27 V N 2.081 121.979 119.914 -0.027 0.000 2.487 27 V HA 0.540 4.654 4.120 -0.010 0.000 0.298 27 V C -1.299 174.766 176.094 -0.049 0.000 1.028 27 V CA -0.318 62.001 62.300 0.033 0.000 0.860 27 V CB 1.698 33.536 31.823 0.025 0.000 0.991 27 V HN 0.688 nan 8.190 nan 0.000 0.427 28 F N 2.708 122.683 119.950 0.042 0.000 2.436 28 F HA 0.599 5.120 4.527 -0.011 0.000 0.340 28 F C 0.803 176.636 175.800 0.054 0.000 1.113 28 F CA -0.405 57.624 58.000 0.048 0.000 1.022 28 F CB 2.138 41.166 39.000 0.047 0.000 1.128 28 F HN 0.539 nan 8.300 nan 0.000 0.466 29 T N -0.213 114.466 114.554 0.209 0.000 2.902 29 T HA 0.498 4.842 4.350 -0.010 0.000 0.283 29 T C 0.199 175.003 174.700 0.173 0.000 1.009 29 T CA -0.853 61.343 62.100 0.160 0.000 1.051 29 T CB 1.234 70.164 68.868 0.103 0.000 0.999 29 T HN 0.452 nan 8.240 nan 0.000 0.474 30 S N 1.119 116.909 115.700 0.150 0.000 2.569 30 S HA 0.393 4.857 4.470 -0.010 0.000 0.274 30 S C 1.162 175.812 174.600 0.083 0.000 1.353 30 S CA -0.102 58.162 58.200 0.106 0.000 1.023 30 S CB -0.076 63.187 63.200 0.105 0.000 0.876 30 S HN 1.111 nan 8.310 nan 0.000 0.540 31 G N 1.995 110.829 108.800 0.058 0.000 2.202 31 G HA2 0.145 4.099 3.960 -0.010 0.000 0.251 31 G HA3 0.145 4.099 3.960 -0.010 0.000 0.251 31 G C -0.379 174.542 174.900 0.034 0.000 1.219 31 G CA -0.305 44.841 45.100 0.077 0.000 0.943 31 G HN 0.491 nan 8.290 nan 0.000 0.465 32 Q N 1.351 121.185 119.800 0.056 0.000 2.314 32 Q HA 0.352 4.686 4.340 -0.010 0.000 0.259 32 Q C 0.582 176.601 176.000 0.031 0.000 0.951 32 Q CA -0.415 55.408 55.803 0.034 0.000 0.909 32 Q CB 1.899 30.652 28.738 0.025 0.000 1.236 32 Q HN 0.725 nan 8.270 nan 0.000 0.444 33 I N -0.225 120.355 120.570 0.018 0.000 2.664 33 I HA 0.507 4.671 4.170 -0.010 0.000 0.308 33 I C -1.955 174.170 176.117 0.012 0.000 0.984 33 I CA -2.652 58.658 61.300 0.017 0.000 1.213 33 I CB 1.507 39.510 38.000 0.006 0.000 1.379 33 I HN 0.242 nan 8.210 nan 0.000 0.501 34 P HA 0.138 nan 4.420 nan 0.000 0.231 34 P C -0.215 177.091 177.300 0.010 0.000 1.756 34 P CA 0.157 63.261 63.100 0.006 0.000 0.990 34 P CB 0.040 31.745 31.700 0.008 0.000 1.973 38 Q N -0.102 119.707 119.800 0.015 0.000 2.269 38 Q HA 0.049 4.383 4.340 -0.010 0.000 0.201 38 Q C 1.920 177.927 176.000 0.012 0.000 0.946 38 Q CA 1.873 57.683 55.803 0.013 0.000 0.877 38 Q CB -0.283 28.463 28.738 0.012 0.000 0.963 38 Q HN 0.777 nan 8.270 nan 0.000 0.472 39 T N -5.116 109.446 114.554 0.013 0.000 2.971 39 T HA 0.376 4.721 4.350 -0.010 0.000 0.252 39 T C 1.665 176.373 174.700 0.013 0.000 1.022 39 T CA 0.779 62.887 62.100 0.012 0.000 0.980 39 T CB 0.557 69.432 68.868 0.011 0.000 1.044 39 T HN 0.628 nan 8.240 nan 0.000 0.501 40 G N 1.794 110.603 108.800 0.015 0.000 2.168 40 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.263 40 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.263 40 G C -0.168 174.742 174.900 0.016 0.000 0.977 40 G CA 0.463 45.573 45.100 0.017 0.000 0.659 40 G HN 0.694 nan 8.290 nan 0.000 0.533 41 E N -0.649 119.559 120.200 0.014 0.000 2.243 41 E HA 0.692 5.036 4.350 -0.010 0.000 0.260 41 E C -0.062 176.545 176.600 0.012 0.000 0.985 41 E CA -0.961 55.446 56.400 0.012 0.000 0.858 41 E CB 1.632 31.338 29.700 0.011 0.000 1.210 41 E HN 0.278 nan 8.360 nan 0.000 0.411 42 I N 2.424 123.001 120.570 0.011 0.000 2.382 42 I HA 0.220 4.384 4.170 -0.010 0.000 0.286 42 I C -2.105 174.019 176.117 0.011 0.000 1.002 42 I CA -2.084 59.222 61.300 0.011 0.000 1.135 42 I CB 1.509 39.516 38.000 0.011 0.000 1.288 42 I HN 0.152 nan 8.210 nan 0.000 0.448 43 P HA 0.140 nan 4.420 nan 0.000 0.271 43 P C 0.398 177.706 177.300 0.012 0.000 1.218 43 P CA -0.281 62.826 63.100 0.012 0.000 0.780 43 P CB 1.521 33.228 31.700 0.012 0.000 0.901 44 A N 2.272 125.099 122.820 0.012 0.000 1.968 44 A HA -0.073 4.241 4.320 -0.010 0.000 0.217 44 A C 1.084 178.677 177.584 0.014 0.000 1.169 44 A CA 0.961 53.006 52.037 0.012 0.000 0.638 44 A CB -0.547 18.460 19.000 0.011 0.000 0.812 44 A HN 0.651 nan 8.150 nan 0.000 0.446 45 D N -0.134 120.275 120.400 0.015 0.000 2.304 45 D HA 0.186 4.820 4.640 -0.010 0.000 0.250 45 D C 0.999 177.311 176.300 0.020 0.000 1.107 45 D CA -0.002 54.009 54.000 0.017 0.000 0.885 45 D CB 1.756 42.566 40.800 0.016 0.000 1.192 45 D HN -0.016 nan 8.370 nan 0.000 0.436 46 V N 4.241 124.169 119.914 0.023 0.000 2.626 46 V HA -0.236 3.878 4.120 -0.010 0.000 0.252 46 V C 2.046 178.157 176.094 0.029 0.000 1.067 46 V CA 1.807 64.124 62.300 0.028 0.000 1.081 46 V CB -0.169 31.675 31.823 0.035 0.000 0.686 46 V HN 0.564 nan 8.190 nan 0.000 0.468 47 Q N -0.699 119.116 119.800 0.026 0.000 2.046 47 Q HA -0.198 4.136 4.340 -0.010 0.000 0.200 47 Q C 2.028 178.042 176.000 0.023 0.000 0.975 47 Q CA 1.913 57.733 55.803 0.027 0.000 0.836 47 Q CB -0.250 28.505 28.738 0.027 0.000 0.896 47 Q HN 0.612 nan 8.270 nan 0.000 0.428 48 D N 0.818 121.229 120.400 0.020 0.000 2.092 48 D HA -0.178 4.456 4.640 -0.010 0.000 0.193 48 D C 2.004 178.309 176.300 0.009 0.000 0.994 48 D CA 1.210 55.219 54.000 0.015 0.000 0.828 48 D CB -0.173 40.636 40.800 0.015 0.000 0.963 48 D HN 0.302 nan 8.370 nan 0.000 0.450 49 Q N 0.337 120.144 119.800 0.012 0.000 2.077 49 Q HA -0.158 4.176 4.340 -0.010 0.000 0.206 49 Q C 2.242 178.244 176.000 0.002 0.000 0.989 49 Q CA 1.534 57.343 55.803 0.010 0.000 0.853 49 Q CB -0.168 28.581 28.738 0.019 0.000 0.907 49 Q HN 0.226 nan 8.270 nan 0.000 0.418 50 A N 1.239 124.065 122.820 0.010 0.000 1.858 50 A HA -0.246 4.068 4.320 -0.010 0.000 0.216 50 A C 2.074 179.619 177.584 -0.065 0.000 1.190 50 A CA 1.722 53.762 52.037 0.005 0.000 0.617 50 A CB -0.551 18.475 19.000 0.043 0.000 0.827 50 A HN 0.150 nan 8.150 nan 0.000 0.443 51 R N -0.442 120.026 120.500 -0.053 0.000 2.112 51 R HA -0.172 4.162 4.340 -0.010 0.000 0.242 51 R C 1.910 178.139 176.300 -0.119 0.000 1.137 51 R CA 2.023 58.072 56.100 -0.085 0.000 0.944 51 R CB -1.232 29.069 30.300 0.000 0.000 0.857 51 R HN 0.419 nan 8.270 nan 0.000 0.435 52 L N 0.299 121.486 121.223 -0.060 0.000 1.989 52 L HA -0.148 4.186 4.340 -0.010 0.000 0.211 52 L C 2.136 178.960 176.870 -0.077 0.000 1.071 52 L CA 2.246 57.056 54.840 -0.050 0.000 0.749 52 L CB -1.226 40.823 42.059 -0.017 0.000 0.890 52 L HN 0.238 nan 8.230 nan 0.000 0.431 53 S N -0.468 115.189 115.700 -0.072 0.000 2.372 53 S HA -0.248 4.217 4.470 -0.010 0.000 0.227 53 S C 1.980 176.482 174.600 -0.164 0.000 1.044 53 S CA 1.900 60.056 58.200 -0.075 0.000 1.050 53 S CB -0.554 62.625 63.200 -0.036 0.000 0.901 53 S HN 0.449 nan 8.310 nan 0.000 0.447 54 L N 1.241 122.270 121.223 -0.323 0.000 2.017 54 L HA -0.133 4.201 4.340 -0.010 0.000 0.208 54 L C 2.773 179.293 176.870 -0.583 0.000 1.073 54 L CA 1.167 55.592 54.840 -0.690 0.000 0.745 54 L CB -0.548 40.746 42.059 -1.275 0.000 0.894 54 L HN 0.238 nan 8.230 nan 0.000 0.432 55 E N 0.184 120.194 120.200 -0.318 0.000 2.058 55 E HA -0.203 4.141 4.350 -0.010 0.000 0.194 55 E C 1.962 178.540 176.600 -0.036 0.000 0.997 55 E CA 1.145 57.511 56.400 -0.056 0.000 0.801 55 E CB -0.457 29.248 29.700 0.008 0.000 0.746 55 E HN 0.470 nan 8.360 nan 0.000 0.450 56 N N 0.543 119.212 118.700 -0.052 0.000 2.104 56 N HA -0.131 4.603 4.740 -0.010 0.000 0.190 56 N C 2.046 177.549 175.510 -0.012 0.000 1.024 56 N CA 0.849 53.889 53.050 -0.017 0.000 0.853 56 N CB -0.564 37.919 38.487 -0.008 0.000 1.008 56 N HN -0.004 nan 8.380 nan 0.000 0.424 57 V N 1.570 121.456 119.914 -0.046 0.000 2.287 57 V HA -0.231 3.883 4.120 -0.010 0.000 0.248 57 V C 2.462 178.553 176.094 -0.005 0.000 1.053 57 V CA 1.613 63.899 62.300 -0.024 0.000 1.027 57 V CB -0.470 31.323 31.823 -0.050 0.000 0.646 57 V HN 0.385 nan 8.190 nan 0.000 0.447 58 K N 0.175 120.570 120.400 -0.009 0.000 2.103 58 K HA -0.199 4.115 4.320 -0.010 0.000 0.207 58 K C 2.172 178.785 176.600 0.022 0.000 1.048 58 K CA 1.591 57.892 56.287 0.023 0.000 0.930 58 K CB -0.323 32.234 32.500 0.095 0.000 0.716 58 K HN 0.426 nan 8.250 nan 0.000 0.444 59 A N 1.355 124.191 122.820 0.026 0.000 1.908 59 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 59 A C 2.074 179.674 177.584 0.028 0.000 1.181 59 A CA 1.631 53.684 52.037 0.028 0.000 0.627 59 A CB -0.510 18.507 19.000 0.028 0.000 0.818 59 A HN 0.361 nan 8.150 nan 0.000 0.445 60 I N -0.905 119.684 120.570 0.031 0.000 2.286 60 I HA -0.160 4.005 4.170 -0.010 0.000 0.245 60 I C 2.330 178.467 176.117 0.035 0.000 1.104 60 I CA 0.817 62.140 61.300 0.039 0.000 1.397 60 I CB -0.279 37.752 38.000 0.052 0.000 1.072 60 I HN 0.137 nan 8.210 nan 0.000 0.417 61 V N 0.436 120.367 119.914 0.028 0.000 2.343 61 V HA -0.231 3.883 4.120 -0.010 0.000 0.247 61 V C 2.436 178.540 176.094 0.017 0.000 1.051 61 V CA 1.573 63.886 62.300 0.021 0.000 1.036 61 V CB -0.313 31.519 31.823 0.014 0.000 0.654 61 V HN 0.235 nan 8.190 nan 0.000 0.451 62 V N 0.263 120.186 119.914 0.014 0.000 2.407 62 V HA -0.227 3.887 4.120 -0.010 0.000 0.248 62 V C 2.670 178.775 176.094 0.017 0.000 1.055 62 V CA 1.826 64.135 62.300 0.014 0.000 1.049 62 V CB -1.070 30.762 31.823 0.015 0.000 0.662 62 V HN 0.566 nan 8.190 nan 0.000 0.455 63 A N -0.030 122.803 122.820 0.021 0.000 2.024 63 A HA -0.066 4.248 4.320 -0.010 0.000 0.220 63 A C 2.234 179.832 177.584 0.023 0.000 1.164 63 A CA 1.806 53.856 52.037 0.022 0.000 0.643 63 A CB -0.507 18.508 19.000 0.025 0.000 0.806 63 A HN 0.593 nan 8.150 nan 0.000 0.451 64 A N -1.938 120.897 122.820 0.025 0.000 2.238 64 A HA 0.416 4.730 4.320 -0.010 0.000 0.208 64 A C 1.697 179.293 177.584 0.020 0.000 1.177 64 A CA 1.173 53.225 52.037 0.026 0.000 0.804 64 A CB -0.772 18.247 19.000 0.032 0.000 0.823 64 A HN 1.866 nan 8.150 nan 0.000 0.482 65 G N -1.550 107.259 108.800 0.016 0.000 2.131 65 G HA2 -0.170 3.784 3.960 -0.010 0.000 0.223 65 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.223 65 G C 0.016 174.922 174.900 0.011 0.000 0.990 65 G CA 0.334 45.442 45.100 0.013 0.000 0.671 65 G HN 0.402 nan 8.290 nan 0.000 0.521 66 L N -0.081 121.148 121.223 0.010 0.000 2.341 66 L HA 0.904 5.238 4.340 -0.010 0.000 0.267 66 L C 0.900 177.772 176.870 0.003 0.000 1.022 66 L CA -0.438 54.406 54.840 0.007 0.000 0.844 66 L CB 1.863 43.927 42.059 0.008 0.000 1.436 66 L HN 0.453 nan 8.230 nan 0.000 0.483 67 S N -1.952 113.747 115.700 -0.001 0.000 2.697 67 S HA 0.377 4.841 4.470 -0.010 0.000 0.289 67 S C 0.533 175.113 174.600 -0.032 0.000 1.149 67 S CA -0.755 57.436 58.200 -0.015 0.000 0.850 67 S CB 1.474 64.671 63.200 -0.005 0.000 1.151 67 S HN 0.211 nan 8.310 nan 0.000 0.491 68 V N 1.420 121.269 119.914 -0.108 0.000 2.317 68 V HA -0.133 3.981 4.120 -0.010 0.000 0.251 68 V C 2.640 178.753 176.094 0.031 0.000 1.065 68 V CA 2.618 64.821 62.300 -0.161 0.000 1.049 68 V CB -1.512 29.948 31.823 -0.606 0.000 0.651 68 V HN 1.079 nan 8.190 nan 0.000 0.450 69 G N -0.827 107.991 108.800 0.030 0.000 2.625 69 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.214 69 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.214 69 G C 0.950 175.885 174.900 0.058 0.000 1.132 69 G CA 0.722 45.866 45.100 0.073 0.000 0.782 69 G HN 0.560 nan 8.290 nan 0.000 0.538 70 D N 0.040 120.467 120.400 0.045 0.000 2.349 70 D HA 0.108 4.742 4.640 -0.010 0.000 0.214 70 D C 0.948 177.267 176.300 0.033 0.000 1.063 70 D CA -0.186 53.830 54.000 0.028 0.000 0.847 70 D CB 0.656 41.463 40.800 0.011 0.000 0.933 70 D HN 0.292 nan 8.370 nan 0.000 0.513 71 I N 1.927 122.545 120.570 0.080 0.000 2.517 71 I HA -0.008 4.156 4.170 -0.010 0.000 0.285 71 I C 1.468 177.622 176.117 0.061 0.000 1.106 71 I CA -0.076 61.279 61.300 0.091 0.000 1.402 71 I CB 0.844 38.968 38.000 0.207 0.000 1.399 71 I HN -0.127 nan 8.210 nan 0.000 0.535 72 I N 2.888 123.462 120.570 0.005 0.000 4.139 72 I HA 0.328 4.493 4.170 -0.010 0.000 0.320 72 I C 0.310 176.415 176.117 -0.020 0.000 1.290 72 I CA 0.251 61.542 61.300 -0.015 0.000 1.253 72 I CB 0.162 38.142 38.000 -0.034 0.000 1.122 72 I HN 0.362 nan 8.210 nan 0.000 0.421 73 K N 1.250 121.638 120.400 -0.020 0.000 2.535 73 K HA 0.692 5.006 4.320 -0.010 0.000 0.251 73 K C -1.655 174.953 176.600 0.013 0.000 0.942 73 K CA -0.507 55.772 56.287 -0.014 0.000 0.798 73 K CB 1.663 34.142 32.500 -0.034 0.000 1.267 73 K HN 0.198 nan 8.250 nan 0.000 0.434 74 M N 2.307 121.931 119.600 0.040 0.000 2.535 74 M HA 0.445 4.919 4.480 -0.010 0.000 0.314 74 M C -0.853 175.431 176.300 -0.026 0.000 1.153 74 M CA -0.773 54.562 55.300 0.059 0.000 0.924 74 M CB 2.693 35.411 32.600 0.197 0.000 1.710 74 M HN 0.615 nan 8.290 nan 0.000 0.451 75 T N 2.038 116.535 114.554 -0.094 0.000 2.779 75 T HA 0.520 4.865 4.350 -0.010 0.000 0.280 75 T C -0.561 173.921 174.700 -0.363 0.000 0.987 75 T CA -0.615 61.301 62.100 -0.306 0.000 0.966 75 T CB 1.183 69.771 68.868 -0.466 0.000 0.933 75 T HN 0.375 nan 8.240 nan 0.000 0.442 76 V N 4.663 124.373 119.914 -0.341 0.000 2.311 76 V HA 0.422 4.536 4.120 -0.010 0.000 0.275 76 V C -0.727 175.203 176.094 -0.273 0.000 1.022 76 V CA -0.821 61.361 62.300 -0.198 0.000 0.830 76 V CB -0.181 31.611 31.823 -0.052 0.000 1.012 76 V HN 0.754 nan 8.190 nan 0.000 0.452 77 F N 6.092 126.051 119.950 0.015 0.000 2.410 77 F HA 0.681 5.200 4.527 -0.013 0.000 0.349 77 F C 0.358 176.157 175.800 -0.002 0.000 1.117 77 F CA -0.688 57.309 58.000 -0.006 0.000 1.104 77 F CB 1.143 40.138 39.000 -0.007 0.000 1.122 77 F HN 0.449 nan 8.300 nan 0.000 0.483 78 I N -0.818 119.847 120.570 0.158 0.000 2.785 78 I HA 0.548 4.712 4.170 -0.010 0.000 0.302 78 I C 0.577 176.731 176.117 0.061 0.000 1.069 78 I CA -0.750 60.605 61.300 0.092 0.000 1.045 78 I CB 2.453 40.490 38.000 0.061 0.000 1.236 78 I HN 0.558 nan 8.210 nan 0.000 0.429 79 T N -1.978 112.602 114.554 0.044 0.000 3.081 79 T HA 0.186 4.530 4.350 -0.010 0.000 0.250 79 T C 0.162 174.870 174.700 0.013 0.000 1.100 79 T CA 0.304 62.418 62.100 0.023 0.000 1.038 79 T CB -0.283 68.596 68.868 0.018 0.000 0.962 79 T HN 0.710 nan 8.240 nan 0.000 0.516 80 D N 0.026 120.437 120.400 0.017 0.000 2.470 80 D HA 0.269 4.903 4.640 -0.010 0.000 0.233 80 D C 0.690 177.001 176.300 0.018 0.000 1.372 80 D CA -0.467 53.541 54.000 0.013 0.000 0.994 80 D CB 1.232 42.044 40.800 0.021 0.000 1.377 80 D HN 0.051 nan 8.370 nan 0.000 0.586 81 L N 2.686 123.901 121.223 -0.013 0.000 2.261 81 L HA -0.148 4.186 4.340 -0.010 0.000 0.216 81 L C 1.744 178.653 176.870 0.066 0.000 1.114 81 L CA 0.692 55.517 54.840 -0.025 0.000 0.777 81 L CB -0.125 41.870 42.059 -0.107 0.000 0.910 81 L HN 0.334 nan 8.230 nan 0.000 0.440 82 N N -0.119 118.612 118.700 0.051 0.000 2.430 82 N HA -0.178 4.557 4.740 -0.010 0.000 0.186 82 N C 1.160 176.720 175.510 0.082 0.000 1.032 82 N CA 1.076 54.163 53.050 0.063 0.000 0.893 82 N CB -0.258 38.252 38.487 0.038 0.000 0.957 82 N HN 0.362 nan 8.380 nan 0.000 0.442 83 D N -0.536 119.921 120.400 0.095 0.000 2.323 83 D HA -0.026 4.608 4.640 -0.010 0.000 0.209 83 D C 1.528 177.917 176.300 0.149 0.000 0.973 83 D CA -0.073 53.986 54.000 0.098 0.000 0.874 83 D CB -0.224 40.626 40.800 0.082 0.000 0.930 83 D HN 0.101 nan 8.370 nan 0.000 0.521 84 F N 2.637 122.577 119.950 -0.016 0.000 2.063 84 F HA -0.290 4.235 4.527 -0.003 0.000 0.298 84 F C 2.270 178.050 175.800 -0.033 0.000 1.109 84 F CA 1.566 59.547 58.000 -0.032 0.000 1.212 84 F CB -0.660 38.316 39.000 -0.041 0.000 0.973 84 F HN -0.023 nan 8.300 nan 0.000 0.480 85 A N -0.813 121.958 122.820 -0.081 0.000 1.892 85 A HA -0.238 4.076 4.320 -0.010 0.000 0.218 85 A C 2.242 179.744 177.584 -0.135 0.000 1.188 85 A CA 2.559 54.486 52.037 -0.184 0.000 0.631 85 A CB -1.482 17.478 19.000 -0.066 0.000 0.822 85 A HN 0.471 nan 8.150 nan 0.000 0.447 86 T N 0.324 114.848 114.554 -0.050 0.000 2.652 86 T HA -0.127 4.217 4.350 -0.010 0.000 0.267 86 T C 1.815 176.504 174.700 -0.017 0.000 1.039 86 T CA 1.603 63.691 62.100 -0.020 0.000 1.153 86 T CB -0.450 68.425 68.868 0.012 0.000 0.863 86 T HN 0.433 nan 8.240 nan 0.000 0.428 87 I N 1.511 122.076 120.570 -0.009 0.000 2.208 87 I HA -0.227 3.937 4.170 -0.010 0.000 0.245 87 I C 2.494 178.594 176.117 -0.028 0.000 1.097 87 I CA 1.015 62.326 61.300 0.018 0.000 1.363 87 I CB -0.439 37.603 38.000 0.070 0.000 1.051 87 I HN 0.192 nan 8.210 nan 0.000 0.413 88 N N 0.689 119.258 118.700 -0.219 0.000 2.104 88 N HA -0.241 4.493 4.740 -0.010 0.000 0.190 88 N C 1.784 177.249 175.510 -0.075 0.000 1.024 88 N CA 1.623 54.511 53.050 -0.271 0.000 0.853 88 N CB -0.339 37.852 38.487 -0.494 0.000 1.008 88 N HN 0.437 nan 8.380 nan 0.000 0.424 89 E N 1.054 121.217 120.200 -0.061 0.000 2.051 89 E HA -0.072 4.272 4.350 -0.010 0.000 0.192 89 E C 1.849 178.493 176.600 0.073 0.000 0.991 89 E CA 1.074 57.473 56.400 -0.001 0.000 0.799 89 E CB -0.491 29.200 29.700 -0.015 0.000 0.748 89 E HN 0.060 nan 8.360 nan 0.000 0.449 90 V N 0.376 120.339 119.914 0.083 0.000 2.343 90 V HA -0.246 3.869 4.120 -0.010 0.000 0.247 90 V C 2.270 178.487 176.094 0.205 0.000 1.051 90 V CA 2.092 64.465 62.300 0.120 0.000 1.036 90 V CB -0.874 30.999 31.823 0.084 0.000 0.654 90 V HN 0.379 nan 8.190 nan 0.000 0.451 91 Y N 1.091 121.437 120.300 0.075 0.000 2.145 91 Y HA -0.256 4.290 4.550 -0.006 0.000 0.286 91 Y C 2.667 178.758 175.900 0.318 0.000 1.145 91 Y CA 2.277 60.478 58.100 0.168 0.000 1.148 91 Y CB -0.263 38.239 38.460 0.070 0.000 0.981 91 Y HN 0.125 nan 8.280 nan 0.000 0.507 92 K N -0.288 120.353 120.400 0.402 0.000 2.009 92 K HA -0.333 3.981 4.320 -0.010 0.000 0.210 92 K C 2.287 179.098 176.600 0.352 0.000 1.049 92 K CA 2.071 58.529 56.287 0.286 0.000 0.929 92 K CB -0.288 32.256 32.500 0.073 0.000 0.714 92 K HN 0.308 nan 8.250 nan 0.000 0.440 93 Q N 0.135 120.081 119.800 0.243 0.000 2.084 93 Q HA -0.177 4.157 4.340 -0.010 0.000 0.202 93 Q C 1.805 177.923 176.000 0.195 0.000 0.978 93 Q CA 1.779 57.695 55.803 0.188 0.000 0.844 93 Q CB -0.469 28.345 28.738 0.126 0.000 0.898 93 Q HN 0.385 nan 8.270 nan 0.000 0.426 94 F N -0.427 119.562 119.950 0.065 0.000 2.063 94 F HA -0.286 4.236 4.527 -0.009 0.000 0.298 94 F C 1.476 177.258 175.800 -0.030 0.000 1.109 94 F CA 1.866 59.849 58.000 -0.028 0.000 1.212 94 F CB -0.415 38.465 39.000 -0.200 0.000 0.973 94 F HN 0.172 nan 8.300 nan 0.000 0.480 95 F N 0.504 120.550 119.950 0.159 0.000 2.206 95 F HA -0.136 4.385 4.527 -0.010 0.000 0.298 95 F C 2.317 178.157 175.800 0.067 0.000 1.090 95 F CA 1.415 59.474 58.000 0.098 0.000 1.323 95 F CB -0.750 38.435 39.000 0.308 0.000 1.028 95 F HN -0.065 nan 8.300 nan 0.000 0.492 96 D N 0.339 120.904 120.400 0.275 0.000 2.104 96 D HA -0.181 4.453 4.640 -0.010 0.000 0.194 96 D C 1.985 178.288 176.300 0.004 0.000 0.994 96 D CA 1.329 55.409 54.000 0.133 0.000 0.830 96 D CB -0.550 40.339 40.800 0.148 0.000 0.959 96 D HN 0.342 nan 8.370 nan 0.000 0.452 97 E N -0.612 119.552 120.200 -0.059 0.000 2.267 97 E HA -0.175 4.169 4.350 -0.010 0.000 0.197 97 E C 1.107 177.467 176.600 -0.401 0.000 0.998 97 E CA 0.833 57.102 56.400 -0.219 0.000 0.830 97 E CB -0.047 29.485 29.700 -0.280 0.000 0.751 97 E HN 0.483 nan 8.360 nan 0.000 0.491 98 H N -0.432 118.479 119.070 -0.264 0.000 2.586 98 H HA 0.174 4.724 4.556 -0.010 0.000 0.273 98 H C -0.180 175.064 175.328 -0.140 0.000 0.997 98 H CA 0.055 55.949 56.048 -0.257 0.000 1.177 98 H CB 0.429 29.940 29.762 -0.418 0.000 1.471 98 H HN 0.029 nan 8.280 nan 0.000 0.538 99 Q N -0.684 119.100 119.800 -0.027 0.000 2.457 99 Q HA -0.185 4.149 4.340 -0.010 0.000 0.283 99 Q C -0.486 175.517 176.000 0.004 0.000 1.234 99 Q CA 0.349 56.140 55.803 -0.019 0.000 0.877 99 Q CB -1.422 27.295 28.738 -0.036 0.000 1.250 99 Q HN 0.520 nan 8.270 nan 0.000 0.481 100 A N 0.184 123.040 122.820 0.060 0.000 2.324 100 A HA 0.601 4.915 4.320 -0.010 0.000 0.330 100 A C 0.290 177.868 177.584 -0.009 0.000 1.165 100 A CA -0.284 51.813 52.037 0.101 0.000 0.813 100 A CB 1.314 20.480 19.000 0.277 0.000 1.197 100 A HN 0.127 nan 8.150 nan 0.000 0.484 101 T N 2.165 116.669 114.554 -0.084 0.000 2.930 101 T HA 0.314 4.658 4.350 -0.010 0.000 0.306 101 T C -0.413 174.157 174.700 -0.216 0.000 1.045 101 T CA 0.827 62.786 62.100 -0.233 0.000 1.134 101 T CB -0.315 68.475 68.868 -0.130 0.000 0.961 101 T HN 0.312 nan 8.240 nan 0.000 0.545 102 Y N 3.523 123.735 120.300 -0.147 0.000 2.526 102 Y HA 0.263 4.808 4.550 -0.008 0.000 0.330 102 Y C -1.448 174.285 175.900 -0.279 0.000 1.156 102 Y CA -2.621 55.267 58.100 -0.352 0.000 1.419 102 Y CB -0.827 37.510 38.460 -0.204 0.000 1.250 102 Y HN 0.495 nan 8.280 nan 0.000 0.540 103 P HA 0.083 nan 4.420 nan 0.000 0.273 103 P C -0.120 177.163 177.300 -0.027 0.000 1.250 103 P CA -0.545 62.506 63.100 -0.082 0.000 0.793 103 P CB 0.306 31.970 31.700 -0.059 0.000 1.011 104 T N -1.244 113.300 114.554 -0.017 0.000 2.856 104 T HA 0.361 4.705 4.350 -0.010 0.000 0.306 104 T C 0.019 174.706 174.700 -0.022 0.000 1.062 104 T CA -0.432 61.657 62.100 -0.017 0.000 1.083 104 T CB 0.637 69.496 68.868 -0.016 0.000 0.984 104 T HN 0.514 nan 8.240 nan 0.000 0.542 105 R N 0.147 120.623 120.500 -0.041 0.000 2.594 105 R HA 0.486 4.820 4.340 -0.010 0.000 0.265 105 R C -1.570 174.680 176.300 -0.083 0.000 1.070 105 R CA -0.541 55.519 56.100 -0.066 0.000 0.909 105 R CB 2.002 32.235 30.300 -0.112 0.000 1.243 105 R HN 0.806 nan 8.270 nan 0.000 0.455 106 S N 1.676 117.311 115.700 -0.110 0.000 2.503 106 S HA 0.593 5.057 4.470 -0.010 0.000 0.301 106 S C -1.414 173.074 174.600 -0.186 0.000 1.087 106 S CA -0.625 57.497 58.200 -0.131 0.000 1.042 106 S CB 1.715 64.839 63.200 -0.126 0.000 1.043 106 S HN 0.627 nan 8.310 nan 0.000 0.489 107 C N 3.820 123.018 119.300 -0.170 0.000 2.516 107 C HA 0.823 5.277 4.460 -0.010 0.000 0.338 107 C C -0.879 173.991 174.990 -0.201 0.000 1.132 107 C CA -0.322 58.581 59.018 -0.192 0.000 1.310 107 C CB -0.559 27.107 27.740 -0.123 0.000 1.898 107 C HN 0.858 nan 8.230 nan 0.000 0.452 108 V N 3.983 123.803 119.914 -0.157 0.000 2.925 108 V HA 0.616 4.730 4.120 -0.010 0.000 0.311 108 V C -0.825 175.253 176.094 -0.027 0.000 1.104 108 V CA -0.526 61.725 62.300 -0.082 0.000 0.954 108 V CB 1.764 33.591 31.823 0.007 0.000 1.022 108 V HN 0.970 nan 8.190 nan 0.000 0.427 109 Q N 2.448 122.220 119.800 -0.047 0.000 2.322 109 Q HA 0.605 4.939 4.340 -0.010 0.000 0.256 109 Q C -0.239 175.774 176.000 0.022 0.000 0.960 109 Q CA -0.548 55.246 55.803 -0.015 0.000 0.934 109 Q CB 1.668 30.374 28.738 -0.052 0.000 1.200 109 Q HN 1.149 nan 8.270 nan 0.000 0.435 110 V N 0.980 120.926 119.914 0.053 0.000 3.403 110 V HA 0.619 4.734 4.120 -0.010 0.000 0.305 110 V C 0.806 176.899 176.094 -0.002 0.000 1.060 110 V CA 0.425 62.739 62.300 0.024 0.000 1.053 110 V CB 0.769 32.593 31.823 0.001 0.000 1.198 110 V HN 0.869 nan 8.190 nan 0.000 0.447 111 A N 0.029 122.838 122.820 -0.019 0.000 1.903 111 A HA 0.354 4.668 4.320 -0.010 0.000 0.213 111 A C 1.371 178.942 177.584 -0.020 0.000 1.185 111 A CA 0.882 52.908 52.037 -0.019 0.000 0.628 111 A CB -0.116 18.870 19.000 -0.023 0.000 0.830 111 A HN 0.873 nan 8.150 nan 0.000 0.446 112 R N -1.591 118.889 120.500 -0.033 0.000 2.663 112 R HA 0.645 4.979 4.340 -0.010 0.000 0.267 112 R C -2.146 174.124 176.300 -0.051 0.000 1.038 112 R CA -0.575 55.505 56.100 -0.033 0.000 0.886 112 R CB 1.130 31.411 30.300 -0.032 0.000 1.249 112 R HN 0.276 nan 8.270 nan 0.000 0.463 113 L N 2.583 123.782 121.223 -0.040 0.000 2.354 113 L HA 0.614 4.948 4.340 -0.010 0.000 0.264 113 L C -2.224 174.619 176.870 -0.045 0.000 1.008 113 L CA -2.440 52.368 54.840 -0.053 0.000 0.819 113 L CB 2.288 44.332 42.059 -0.025 0.000 1.339 113 L HN 0.505 nan 8.230 nan 0.000 0.420 114 P HA 0.012 nan 4.420 nan 0.000 0.265 114 P C -0.428 176.858 177.300 -0.023 0.000 1.187 114 P CA 0.122 63.195 63.100 -0.044 0.000 0.766 114 P CB 0.266 31.931 31.700 -0.060 0.000 0.820 115 K N 1.310 121.701 120.400 -0.015 0.000 3.274 115 K HA -0.295 4.019 4.320 -0.010 0.000 0.305 115 K C -0.089 176.509 176.600 -0.004 0.000 1.225 115 K CA 1.097 57.381 56.287 -0.006 0.000 0.904 115 K CB -1.538 30.962 32.500 0.000 0.000 1.227 115 K HN 0.629 nan 8.250 nan 0.000 0.453 116 D N -1.177 119.218 120.400 -0.008 0.000 2.981 116 D HA -0.152 4.482 4.640 -0.010 0.000 0.223 116 D C 0.459 176.760 176.300 0.003 0.000 1.151 116 D CA 1.338 55.336 54.000 -0.004 0.000 0.827 116 D CB -1.751 39.048 40.800 -0.002 0.000 1.101 116 D HN 0.394 nan 8.370 nan 0.000 0.426 117 V N -1.923 117.994 119.914 0.004 0.000 3.237 117 V HA 0.085 4.199 4.120 -0.010 0.000 0.305 117 V C 1.552 177.657 176.094 0.020 0.000 1.096 117 V CA 0.116 62.423 62.300 0.013 0.000 1.130 117 V CB 0.950 32.782 31.823 0.014 0.000 1.048 117 V HN -0.016 nan 8.190 nan 0.000 0.484 118 K N 2.130 122.546 120.400 0.027 0.000 2.365 118 K HA 0.368 4.682 4.320 -0.010 0.000 0.197 118 K C 0.257 176.889 176.600 0.054 0.000 1.042 118 K CA 0.918 57.227 56.287 0.037 0.000 0.987 118 K CB -0.088 32.434 32.500 0.037 0.000 0.779 118 K HN 0.785 nan 8.250 nan 0.000 0.484 119 L N -2.839 118.420 121.223 0.061 0.000 2.671 119 L HA 0.551 4.886 4.340 -0.010 0.000 0.259 119 L C -1.789 175.140 176.870 0.098 0.000 1.021 119 L CA -1.073 53.822 54.840 0.090 0.000 0.871 119 L CB 2.198 44.311 42.059 0.090 0.000 1.472 119 L HN -0.206 nan 8.230 nan 0.000 0.410 120 E N 1.578 121.874 120.200 0.160 0.000 2.290 120 E HA 0.649 4.993 4.350 -0.010 0.000 0.274 120 E C -1.950 174.787 176.600 0.228 0.000 0.889 120 E CA -0.687 55.819 56.400 0.177 0.000 0.760 120 E CB 2.734 32.536 29.700 0.169 0.000 1.206 120 E HN 0.724 nan 8.360 nan 0.000 0.419 121 I N 4.294 124.953 120.570 0.149 0.000 2.447 121 I HA 0.262 4.426 4.170 -0.010 0.000 0.287 121 I C -0.303 175.881 176.117 0.110 0.000 1.023 121 I CA -0.705 60.661 61.300 0.110 0.000 1.083 121 I CB 1.754 39.802 38.000 0.080 0.000 1.245 121 I HN 0.530 nan 8.210 nan 0.000 0.434 122 E N 5.998 126.267 120.200 0.115 0.000 2.222 122 E HA 0.887 5.231 4.350 -0.010 0.000 0.267 122 E C -1.083 175.566 176.600 0.082 0.000 0.963 122 E CA -0.979 55.491 56.400 0.117 0.000 0.837 122 E CB 2.539 32.343 29.700 0.173 0.000 1.183 122 E HN 0.576 nan 8.360 nan 0.000 0.403 123 A N 2.010 124.876 122.820 0.076 0.000 2.515 123 A HA 0.707 5.021 4.320 -0.010 0.000 0.296 123 A C -1.086 176.474 177.584 -0.040 0.000 1.094 123 A CA -0.944 51.114 52.037 0.034 0.000 0.718 123 A CB 1.159 20.188 19.000 0.047 0.000 1.307 123 A HN 0.609 nan 8.150 nan 0.000 0.408 124 I N 0.620 121.111 120.570 -0.132 0.000 2.498 124 I HA 0.625 4.789 4.170 -0.010 0.000 0.290 124 I C 0.186 176.196 176.117 -0.178 0.000 1.032 124 I CA -0.529 60.574 61.300 -0.328 0.000 1.073 124 I CB 2.086 39.784 38.000 -0.504 0.000 1.251 124 I HN 0.767 nan 8.210 nan 0.000 0.426 125 A N 5.664 128.387 122.820 -0.162 0.000 2.355 125 A HA 0.904 5.218 4.320 -0.010 0.000 0.324 125 A C -0.647 176.886 177.584 -0.084 0.000 1.117 125 A CA -0.628 51.362 52.037 -0.078 0.000 0.785 125 A CB 1.792 20.776 19.000 -0.027 0.000 1.254 125 A HN 0.591 nan 8.150 nan 0.000 0.453 126 V N 0.261 120.146 119.914 -0.047 0.000 2.715 126 V HA 0.696 4.810 4.120 -0.010 0.000 0.310 126 V C 0.931 177.019 176.094 -0.011 0.000 1.054 126 V CA -0.597 61.684 62.300 -0.032 0.000 0.928 126 V CB 1.409 33.215 31.823 -0.028 0.000 1.007 126 V HN 1.069 nan 8.190 nan 0.000 0.437 127 R N 2.693 123.191 120.500 -0.002 0.000 2.055 127 R HA 0.140 4.474 4.340 -0.010 0.000 0.228 127 R C 1.349 177.652 176.300 0.004 0.000 1.143 127 R CA 1.725 57.828 56.100 0.004 0.000 0.945 127 R CB -0.357 29.949 30.300 0.011 0.000 0.841 127 R HN 0.852 nan 8.270 nan 0.000 0.429 128 S N 0.000 115.702 115.700 0.004 0.000 2.498 128 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 128 S CA 0.000 58.202 58.200 0.003 0.000 1.107 128 S CB 0.000 63.203 63.200 0.005 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517