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 3i1q_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.403 56.400 0.005 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N -1.976 119.252 121.223 0.008 0.000 2.145 10 L HA 0.325 4.665 4.340 -0.000 0.000 0.201 10 L C 1.546 178.424 176.870 0.014 0.000 1.075 10 L CA 0.914 55.759 54.840 0.010 0.000 0.773 10 L CB -0.215 41.849 42.059 0.007 0.000 0.936 10 L HN 0.341 nan 8.230 nan 0.000 0.451 11 Q N 1.714 121.523 119.800 0.014 0.000 2.460 11 Q HA -0.234 4.106 4.340 -0.000 0.000 0.248 11 Q C 0.183 176.194 176.000 0.018 0.000 0.847 11 Q CA 1.302 57.116 55.803 0.020 0.000 1.214 11 Q CB -1.898 26.857 28.738 0.028 0.000 1.523 11 Q HN 0.834 nan 8.270 nan 0.000 0.602 12 E N 1.289 121.498 120.200 0.015 0.000 2.373 12 E HA 0.354 4.704 4.350 -0.000 0.000 0.267 12 E C -0.558 176.051 176.600 0.014 0.000 1.032 12 E CA 0.208 56.617 56.400 0.015 0.000 0.889 12 E CB 0.681 30.388 29.700 0.012 0.000 0.984 12 E HN 0.393 nan 8.360 nan 0.000 0.425 13 K N 3.033 123.443 120.400 0.016 0.000 2.575 13 K HA 0.174 4.494 4.320 -0.000 0.000 0.271 13 K C -0.437 176.174 176.600 0.019 0.000 1.013 13 K CA -1.002 55.294 56.287 0.014 0.000 0.939 13 K CB 0.487 32.994 32.500 0.012 0.000 1.328 13 K HN 0.455 nan 8.250 nan 0.000 0.450 14 L N 1.044 122.279 121.223 0.021 0.000 2.506 14 L HA 0.423 4.763 4.340 -0.000 0.000 0.199 14 L C 0.398 177.284 176.870 0.026 0.000 1.178 14 L CA 0.025 54.883 54.840 0.031 0.000 0.868 14 L CB -0.711 41.369 42.059 0.035 0.000 1.451 14 L HN 0.841 nan 8.230 nan 0.000 0.526 15 I N -0.611 119.980 120.570 0.034 0.000 4.083 15 I HA 0.653 4.823 4.170 -0.000 0.000 0.240 15 I C 0.636 176.769 176.117 0.025 0.000 1.088 15 I CA 1.114 62.426 61.300 0.021 0.000 1.651 15 I CB -0.272 37.735 38.000 0.012 0.000 1.573 15 I HN 0.869 nan 8.210 nan 0.000 0.451 16 A N -0.315 122.530 122.820 0.042 0.000 2.606 16 A HA 0.789 5.109 4.320 -0.000 0.000 0.293 16 A C -1.694 175.945 177.584 0.092 0.000 1.082 16 A CA -0.469 51.598 52.037 0.051 0.000 0.685 16 A CB 1.550 20.573 19.000 0.038 0.000 1.284 16 A HN -0.017 nan 8.150 nan 0.000 0.408 17 V N 0.821 120.790 119.914 0.092 0.000 2.960 17 V HA 0.781 4.900 4.120 -0.000 0.000 0.315 17 V C -0.552 175.638 176.094 0.160 0.000 1.087 17 V CA -0.698 61.679 62.300 0.128 0.000 0.982 17 V CB 1.995 33.857 31.823 0.065 0.000 1.039 17 V HN 1.032 nan 8.190 nan 0.000 0.437 18 N N 2.753 121.590 118.700 0.229 0.000 2.396 18 N HA 0.543 5.282 4.740 -0.000 0.000 0.275 18 N C -1.878 173.818 175.510 0.310 0.000 1.218 18 N CA -0.757 52.438 53.050 0.242 0.000 0.812 18 N CB 2.003 40.610 38.487 0.201 0.000 1.592 18 N HN 0.739 nan 8.380 nan 0.000 0.480 19 R N 2.030 122.684 120.500 0.257 0.000 2.740 19 R HA 0.571 4.911 4.340 -0.000 0.000 0.273 19 R C -1.011 175.363 176.300 0.123 0.000 0.998 19 R CA -0.305 55.885 56.100 0.149 0.000 0.900 19 R CB 1.409 31.832 30.300 0.205 0.000 1.223 19 R HN 0.421 nan 8.270 nan 0.000 0.466 20 V N -0.743 119.200 119.914 0.049 0.000 6.997 20 V HA 0.710 4.830 4.120 -0.000 0.000 0.248 20 V C -0.348 175.622 176.094 -0.207 0.000 1.621 20 V CA 0.095 62.390 62.300 -0.009 0.000 0.743 20 V CB 0.578 32.373 31.823 -0.047 0.000 1.826 20 V HN 0.812 nan 8.190 nan 0.000 0.339 21 S N -1.425 114.075 115.700 -0.332 0.000 2.606 21 S HA 0.466 4.936 4.470 -0.000 0.000 0.290 21 S C -0.464 173.933 174.600 -0.339 0.000 1.103 21 S CA 0.126 57.972 58.200 -0.589 0.000 0.870 21 S CB 1.989 64.853 63.200 -0.559 0.000 1.077 21 S HN 0.909 nan 8.310 nan 0.000 0.448 22 K N 1.441 121.641 120.400 -0.335 0.000 2.436 22 K HA 0.279 4.599 4.320 -0.000 0.000 0.198 22 K C -0.668 175.843 176.600 -0.148 0.000 1.174 22 K CA 0.686 56.857 56.287 -0.194 0.000 0.951 22 K CB 0.309 32.712 32.500 -0.162 0.000 1.040 22 K HN 0.879 nan 8.250 nan 0.000 0.536 23 T N 1.169 115.624 114.554 -0.165 0.000 0.587 23 T HA -0.124 4.226 4.350 -0.000 0.000 0.768 23 T C -0.287 174.372 174.700 -0.069 0.000 0.992 23 T CA 0.689 62.725 62.100 -0.106 0.000 4.050 23 T CB -0.787 68.029 68.868 -0.087 0.000 2.287 23 T HN 0.304 nan 8.240 nan 0.000 0.395 24 V N 1.360 121.243 119.914 -0.051 0.000 4.821 24 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 24 V C 1.105 177.186 176.094 -0.023 0.000 1.525 24 V CA -0.392 61.887 62.300 -0.035 0.000 0.847 24 V CB 1.329 33.133 31.823 -0.032 0.000 1.269 24 V HN 0.558 nan 8.190 nan 0.000 0.454 25 K N 0.494 120.885 120.400 -0.016 0.000 2.400 25 K HA 0.271 4.591 4.320 -0.000 0.000 0.194 25 K C 1.150 177.748 176.600 -0.004 0.000 1.033 25 K CA 0.982 57.263 56.287 -0.009 0.000 1.021 25 K CB 0.257 32.752 32.500 -0.008 0.000 0.808 25 K HN 0.883 nan 8.250 nan 0.000 0.505 26 G N 0.604 109.402 108.800 -0.003 0.000 3.936 26 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 26 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 26 G C 0.583 175.491 174.900 0.013 0.000 1.121 26 G CA 0.172 45.275 45.100 0.005 0.000 0.899 26 G HN 0.321 nan 8.290 nan 0.000 0.542 27 G N 0.955 109.759 108.800 0.007 0.000 2.972 27 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.265 27 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.265 27 G C 0.029 174.923 174.900 -0.010 0.000 1.506 27 G CA -0.017 45.092 45.100 0.015 0.000 1.016 27 G HN 1.243 nan 8.290 nan 0.000 0.563 28 R N -0.703 119.800 120.500 0.005 0.000 2.725 28 R HA 0.630 4.970 4.340 -0.000 0.000 0.254 28 R C -1.437 174.827 176.300 -0.060 0.000 1.076 28 R CA -0.640 55.399 56.100 -0.102 0.000 0.940 28 R CB 1.279 31.437 30.300 -0.237 0.000 1.260 28 R HN 1.204 nan 8.270 nan 0.000 0.466 29 I N 1.081 121.552 120.570 -0.164 0.000 2.707 29 I HA 0.667 4.837 4.170 -0.000 0.000 0.309 29 I C -1.344 174.632 176.117 -0.235 0.000 1.001 29 I CA -0.883 60.410 61.300 -0.012 0.000 1.129 29 I CB 1.360 39.352 38.000 -0.014 0.000 1.308 29 I HN 0.527 nan 8.210 nan 0.000 0.466 30 F N 3.812 123.675 119.950 -0.146 0.000 2.561 30 F HA 0.759 5.286 4.527 -0.000 0.000 0.321 30 F C 0.331 175.881 175.800 -0.418 0.000 1.065 30 F CA -0.527 57.333 58.000 -0.234 0.000 0.934 30 F CB 1.880 40.755 39.000 -0.208 0.000 1.215 30 F HN 0.374 nan 8.300 nan 0.000 0.471 31 S N 0.263 115.739 115.700 -0.373 0.000 2.720 31 S HA 0.834 5.304 4.470 -0.000 0.000 0.287 31 S C -1.863 172.309 174.600 -0.713 0.000 1.168 31 S CA -0.588 57.285 58.200 -0.545 0.000 0.832 31 S CB 1.595 64.655 63.200 -0.233 0.000 1.166 31 S HN 0.298 nan 8.310 nan 0.000 0.493 32 F N 0.910 120.872 119.950 0.020 0.000 2.588 32 F HA 0.719 5.245 4.527 -0.000 0.000 0.310 32 F C 0.440 176.220 175.800 -0.034 0.000 1.082 32 F CA -0.563 57.445 58.000 0.013 0.000 0.929 32 F CB 2.095 41.105 39.000 0.018 0.000 1.254 32 F HN 0.614 nan 8.300 nan 0.000 0.455 33 T N -0.420 114.243 114.554 0.182 0.000 2.821 33 T HA 0.954 5.303 4.350 -0.000 0.000 0.306 33 T C -1.473 173.327 174.700 0.166 0.000 1.313 33 T CA -0.631 61.473 62.100 0.006 0.000 1.012 33 T CB 1.961 70.736 68.868 -0.156 0.000 1.298 33 T HN 1.537 nan 8.240 nan 0.000 0.502 34 A N 1.072 124.021 122.820 0.216 0.000 2.590 34 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 34 A C -1.881 175.994 177.584 0.485 0.000 1.050 34 A CA -0.818 51.434 52.037 0.357 0.000 0.697 34 A CB 1.271 20.368 19.000 0.162 0.000 1.277 34 A HN 1.278 nan 8.150 nan 0.000 0.411 35 L N 2.161 123.569 121.223 0.308 0.000 2.282 35 L HA 0.739 5.079 4.340 -0.000 0.000 0.288 35 L C 0.715 177.661 176.870 0.128 0.000 1.033 35 L CA 0.271 55.231 54.840 0.199 0.000 0.807 35 L CB 1.637 43.728 42.059 0.052 0.000 1.209 35 L HN 1.014 nan 8.230 nan 0.000 0.423 36 T N 1.464 116.082 114.554 0.107 0.000 2.922 36 T HA 0.791 5.141 4.350 -0.000 0.000 0.281 36 T C -0.596 174.166 174.700 0.103 0.000 1.005 36 T CA -0.825 61.320 62.100 0.075 0.000 0.982 36 T CB 1.812 70.706 68.868 0.042 0.000 1.158 36 T HN 0.324 nan 8.240 nan 0.000 0.566 37 V N 1.352 121.313 119.914 0.078 0.000 2.624 37 V HA 0.535 4.655 4.120 -0.000 0.000 0.294 37 V C -0.116 176.010 176.094 0.054 0.000 1.077 37 V CA -0.726 61.629 62.300 0.092 0.000 0.905 37 V CB 1.327 33.195 31.823 0.075 0.000 1.025 37 V HN 1.121 nan 8.190 nan 0.000 0.440 38 V N 2.073 122.019 119.914 0.053 0.000 3.204 38 V HA 1.177 5.296 4.120 -0.000 0.000 0.316 38 V C 0.183 176.296 176.094 0.032 0.000 1.160 38 V CA -0.134 62.186 62.300 0.034 0.000 1.044 38 V CB 1.890 33.728 31.823 0.024 0.000 1.136 38 V HN 1.542 nan 8.190 nan 0.000 0.455 39 G N 0.248 109.062 108.800 0.023 0.000 2.361 39 G HA2 0.334 4.293 3.960 -0.000 0.000 0.299 39 G HA3 0.334 4.293 3.960 -0.000 0.000 0.299 39 G C -0.442 174.468 174.900 0.016 0.000 1.544 39 G CA 0.198 45.310 45.100 0.019 0.000 0.860 39 G HN 1.018 nan 8.290 nan 0.000 0.610 40 D N -0.881 119.527 120.400 0.014 0.000 2.249 40 D HA 0.241 4.881 4.640 -0.000 0.000 0.205 40 D C 1.628 177.938 176.300 0.016 0.000 0.962 40 D CA 1.384 55.392 54.000 0.013 0.000 0.860 40 D CB 0.283 41.089 40.800 0.010 0.000 0.955 40 D HN 2.064 nan 8.370 nan 0.000 0.505 41 G N 0.684 109.495 108.800 0.018 0.000 2.164 41 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.154 41 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.154 41 G C -0.030 174.884 174.900 0.024 0.000 1.014 41 G CA -0.017 45.099 45.100 0.027 0.000 0.683 41 G HN 0.512 nan 8.290 nan 0.000 0.500 42 N N -0.589 118.120 118.700 0.014 0.000 2.651 42 N HA 0.455 5.195 4.740 -0.000 0.000 0.277 42 N C 1.127 176.638 175.510 0.001 0.000 1.787 42 N CA 0.460 53.515 53.050 0.009 0.000 0.818 42 N CB -0.033 38.459 38.487 0.008 0.000 1.316 42 N HN 1.133 nan 8.380 nan 0.000 0.503 43 G N 1.297 110.094 108.800 -0.005 0.000 3.700 43 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.211 43 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.211 43 G C -0.282 174.612 174.900 -0.011 0.000 1.777 43 G CA -0.749 44.343 45.100 -0.013 0.000 1.460 43 G HN 0.395 nan 8.290 nan 0.000 0.615 44 R N 0.916 121.415 120.500 -0.001 0.000 2.504 44 R HA 0.287 4.627 4.340 -0.000 0.000 0.302 44 R C -0.181 176.125 176.300 0.010 0.000 0.893 44 R CA 1.015 57.119 56.100 0.007 0.000 1.138 44 R CB 0.155 30.462 30.300 0.012 0.000 0.880 44 R HN 0.888 nan 8.270 nan 0.000 0.415 45 V N 0.408 120.331 119.914 0.016 0.000 2.462 45 V HA 0.504 4.624 4.120 -0.000 0.000 0.288 45 V C 0.344 176.483 176.094 0.075 0.000 1.020 45 V CA -1.029 61.288 62.300 0.028 0.000 0.857 45 V CB 1.828 33.651 31.823 0.001 0.000 1.013 45 V HN 0.794 nan 8.190 nan 0.000 0.431 46 G N 4.861 113.714 108.800 0.088 0.000 2.468 46 G HA2 0.617 4.577 3.960 -0.000 0.000 0.320 46 G HA3 0.617 4.577 3.960 -0.000 0.000 0.320 46 G C -0.682 174.314 174.900 0.160 0.000 1.137 46 G CA -0.427 44.749 45.100 0.126 0.000 0.984 46 G HN 0.840 nan 8.290 nan 0.000 0.462 47 F N 2.199 122.144 119.950 -0.009 0.000 2.380 47 F HA 0.895 5.422 4.527 -0.000 0.000 0.321 47 F C 0.216 176.025 175.800 0.014 0.000 1.103 47 F CA -2.226 55.770 58.000 -0.007 0.000 1.067 47 F CB 1.820 40.802 39.000 -0.030 0.000 1.265 47 F HN 0.581 nan 8.300 nan 0.000 0.517 48 G N 1.321 109.876 108.800 -0.409 0.000 2.768 48 G HA2 0.309 4.269 3.960 -0.000 0.000 0.297 48 G HA3 0.309 4.269 3.960 -0.000 0.000 0.297 48 G C -1.973 172.859 174.900 -0.113 0.000 1.430 48 G CA -0.670 44.155 45.100 -0.458 0.000 1.030 48 G HN 0.978 nan 8.290 nan 0.000 0.553 49 Y N 1.934 122.082 120.300 -0.252 0.000 2.800 49 Y HA 0.541 5.091 4.550 -0.000 0.000 0.176 49 Y C 1.431 177.297 175.900 -0.057 0.000 0.915 49 Y CA 0.508 58.557 58.100 -0.085 0.000 1.372 49 Y CB 0.868 39.309 38.460 -0.031 0.000 1.069 49 Y HN 1.397 nan 8.280 nan 0.000 0.446 50 G N 1.832 110.449 108.800 -0.304 0.000 2.733 50 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 50 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 50 G C -1.436 173.185 174.900 -0.465 0.000 1.373 50 G CA -0.040 44.864 45.100 -0.326 0.000 0.838 50 G HN 0.784 nan 8.290 nan 0.000 0.588 51 K N 0.035 120.261 120.400 -0.291 0.000 2.250 51 K HA 1.000 5.320 4.320 -0.000 0.000 0.261 51 K C 0.125 176.672 176.600 -0.088 0.000 1.047 51 K CA -0.377 55.782 56.287 -0.212 0.000 0.884 51 K CB 1.716 34.075 32.500 -0.234 0.000 1.476 51 K HN 2.517 nan 8.250 nan 0.000 0.445 52 A N -0.320 122.476 122.820 -0.041 0.000 2.696 52 A HA 0.299 4.619 4.320 -0.000 0.000 0.296 52 A C -0.659 176.920 177.584 -0.008 0.000 1.043 52 A CA -0.351 51.683 52.037 -0.005 0.000 0.574 52 A CB 0.293 19.314 19.000 0.035 0.000 1.509 52 A HN 0.716 nan 8.150 nan 0.000 0.670 53 R N 0.295 120.811 120.500 0.025 0.000 2.335 53 R HA 0.259 4.599 4.340 -0.000 0.000 0.210 53 R C -0.637 175.774 176.300 0.184 0.000 0.892 53 R CA 0.872 56.948 56.100 -0.039 0.000 1.048 53 R CB 0.280 30.572 30.300 -0.013 0.000 1.067 53 R HN 0.706 nan 8.270 nan 0.000 0.524 54 E N 0.142 120.612 120.200 0.450 0.000 2.293 54 E HA 0.152 4.502 4.350 -0.000 0.000 0.270 54 E C 0.878 177.670 176.600 0.320 0.000 0.879 54 E CA -0.552 56.195 56.400 0.578 0.000 0.756 54 E CB 2.649 32.479 29.700 0.217 0.000 1.208 54 E HN -0.208 nan 8.360 nan 0.000 0.428 55 V N 2.480 122.262 119.914 -0.220 0.000 2.324 55 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 55 V C -1.050 174.990 176.094 -0.089 0.000 1.060 55 V CA 1.860 63.975 62.300 -0.308 0.000 1.042 55 V CB -1.589 29.941 31.823 -0.488 0.000 0.650 55 V HN 0.656 nan 8.190 nan 0.000 0.450 56 P HA -0.251 nan 4.420 nan 0.000 0.203 56 P C 1.343 178.641 177.300 -0.003 0.000 1.002 56 P CA 2.426 65.510 63.100 -0.028 0.000 0.964 56 P CB -0.351 31.340 31.700 -0.015 0.000 0.727 57 A N -1.021 121.808 122.820 0.015 0.000 2.207 57 A HA 0.162 4.482 4.320 -0.000 0.000 0.205 57 A C 1.862 179.456 177.584 0.018 0.000 1.310 57 A CA 1.270 53.316 52.037 0.014 0.000 0.926 57 A CB -1.390 17.621 19.000 0.017 0.000 0.778 57 A HN 0.333 nan 8.150 nan 0.000 0.497 58 A N 0.318 123.154 122.820 0.027 0.000 2.054 58 A HA 0.276 4.596 4.320 -0.000 0.000 0.221 58 A C 1.830 179.420 177.584 0.009 0.000 1.587 58 A CA 0.722 52.776 52.037 0.028 0.000 0.664 58 A CB -0.708 18.341 19.000 0.082 0.000 1.248 58 A HN 1.022 nan 8.150 nan 0.000 0.527 59 I N -0.357 120.222 120.570 0.015 0.000 2.567 59 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 59 I C 2.071 178.193 176.117 0.009 0.000 1.184 59 I CA 2.276 63.589 61.300 0.021 0.000 1.451 59 I CB -0.367 37.643 38.000 0.016 0.000 1.089 59 I HN 0.541 nan 8.210 nan 0.000 0.441 60 Q N 0.793 120.592 119.800 -0.001 0.000 2.083 60 Q HA -0.218 4.122 4.340 -0.000 0.000 0.198 60 Q C 2.123 178.116 176.000 -0.011 0.000 0.969 60 Q CA 1.380 57.180 55.803 -0.005 0.000 0.838 60 Q CB -0.075 28.659 28.738 -0.006 0.000 0.900 60 Q HN 0.522 nan 8.270 nan 0.000 0.436 61 K N -0.596 119.795 120.400 -0.015 0.000 2.585 61 K HA -0.062 4.258 4.320 -0.000 0.000 0.194 61 K C 1.255 177.832 176.600 -0.038 0.000 1.037 61 K CA 0.743 57.012 56.287 -0.030 0.000 0.964 61 K CB 0.103 32.580 32.500 -0.038 0.000 0.787 61 K HN 0.248 nan 8.250 nan 0.000 0.488 62 A N -0.361 122.448 122.820 -0.018 0.000 2.014 62 A HA 0.028 4.348 4.320 -0.000 0.000 0.210 62 A C 1.757 179.331 177.584 -0.017 0.000 1.188 62 A CA 0.216 52.251 52.037 -0.005 0.000 0.731 62 A CB -0.030 18.995 19.000 0.043 0.000 0.858 62 A HN 0.128 nan 8.150 nan 0.000 0.464 63 M N 0.047 119.640 119.600 -0.012 0.000 2.117 63 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 63 M C 1.947 178.230 176.300 -0.027 0.000 1.065 63 M CA 1.475 56.767 55.300 -0.014 0.000 1.114 63 M CB -1.330 31.266 32.600 -0.008 0.000 1.361 63 M HN 0.613 nan 8.290 nan 0.000 0.408 64 E N 0.635 120.816 120.200 -0.031 0.000 2.118 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 64 E C 1.548 178.115 176.600 -0.055 0.000 0.992 64 E CA 1.145 57.523 56.400 -0.036 0.000 0.804 64 E CB 0.180 29.860 29.700 -0.034 0.000 0.741 64 E HN 0.394 nan 8.360 nan 0.000 0.458 65 K N -0.480 119.871 120.400 -0.081 0.000 2.365 65 K HA 0.060 4.380 4.320 -0.000 0.000 0.197 65 K C 1.862 178.364 176.600 -0.164 0.000 1.042 65 K CA 0.669 56.874 56.287 -0.136 0.000 0.987 65 K CB 0.183 32.574 32.500 -0.181 0.000 0.779 65 K HN 0.090 nan 8.250 nan 0.000 0.484 66 A N 2.157 124.917 122.820 -0.101 0.000 1.898 66 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 66 A C 2.170 179.739 177.584 -0.024 0.000 1.183 66 A CA 0.666 52.669 52.037 -0.057 0.000 0.622 66 A CB -0.130 18.861 19.000 -0.015 0.000 0.824 66 A HN 0.105 nan 8.150 nan 0.000 0.444 67 R N 0.372 120.858 120.500 -0.023 0.000 2.088 67 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 67 R C 0.882 177.178 176.300 -0.007 0.000 1.136 67 R CA 0.943 57.037 56.100 -0.010 0.000 0.926 67 R CB -0.825 29.468 30.300 -0.011 0.000 0.837 67 R HN 0.433 nan 8.270 nan 0.000 0.429 68 R N 0.964 121.453 120.500 -0.019 0.000 2.697 68 R HA 0.043 4.383 4.340 -0.000 0.000 0.262 68 R C 0.861 177.155 176.300 -0.010 0.000 1.255 68 R CA -0.516 55.577 56.100 -0.012 0.000 1.136 68 R CB -0.588 29.701 30.300 -0.019 0.000 1.169 68 R HN 0.369 nan 8.270 nan 0.000 0.594 69 N N -0.398 118.304 118.700 0.004 0.000 2.708 69 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 69 N C -0.779 174.778 175.510 0.079 0.000 1.123 69 N CA 0.573 53.643 53.050 0.034 0.000 0.739 69 N CB -0.430 38.045 38.487 -0.019 0.000 1.113 69 N HN 0.580 nan 8.380 nan 0.000 0.561 70 M N 1.481 121.113 119.600 0.053 0.000 2.146 70 M HA 0.357 4.837 4.480 -0.000 0.000 0.352 70 M C 0.092 176.422 176.300 0.051 0.000 1.343 70 M CA -0.026 55.309 55.300 0.058 0.000 1.115 70 M CB 0.679 33.300 32.600 0.035 0.000 1.657 70 M HN 0.228 nan 8.290 nan 0.000 0.471 71 I N 4.440 125.042 120.570 0.053 0.000 3.023 71 I HA 0.398 4.568 4.170 -0.000 0.000 0.312 71 I C -0.592 175.536 176.117 0.017 0.000 1.056 71 I CA -0.939 60.382 61.300 0.035 0.000 1.033 71 I CB 2.249 40.272 38.000 0.037 0.000 1.233 71 I HN 0.710 nan 8.210 nan 0.000 0.462 72 N N 2.454 121.159 118.700 0.009 0.000 2.438 72 N HA 0.392 5.132 4.740 -0.000 0.000 0.282 72 N C -1.373 174.129 175.510 -0.012 0.000 1.037 72 N CA -0.652 52.398 53.050 -0.000 0.000 0.942 72 N CB 1.974 40.463 38.487 0.003 0.000 1.136 72 N HN 0.119 nan 8.380 nan 0.000 0.481 73 V N 1.573 121.474 119.914 -0.022 0.000 2.394 73 V HA 0.378 4.497 4.120 -0.000 0.000 0.282 73 V C 0.358 176.429 176.094 -0.038 0.000 1.031 73 V CA -0.778 61.498 62.300 -0.040 0.000 0.881 73 V CB 1.221 33.010 31.823 -0.057 0.000 0.982 73 V HN 0.792 nan 8.190 nan 0.000 0.451 74 A N 6.167 128.962 122.820 -0.042 0.000 3.091 74 A HA 0.533 4.853 4.320 -0.000 0.000 0.264 74 A C 0.015 177.570 177.584 -0.048 0.000 1.673 74 A CA -0.245 51.774 52.037 -0.031 0.000 1.362 74 A CB -0.817 18.176 19.000 -0.011 0.000 1.137 74 A HN 0.704 nan 8.150 nan 0.000 0.617 75 L N 0.726 121.922 121.223 -0.046 0.000 2.479 75 L HA 0.166 4.506 4.340 -0.000 0.000 0.270 75 L C 0.838 177.690 176.870 -0.031 0.000 1.236 75 L CA 0.533 55.343 54.840 -0.050 0.000 0.823 75 L CB 0.292 42.328 42.059 -0.038 0.000 1.098 75 L HN 0.719 nan 8.230 nan 0.000 0.500 76 N N 1.527 120.210 118.700 -0.029 0.000 2.640 76 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 76 N C -0.258 175.248 175.510 -0.007 0.000 1.174 76 N CA 0.094 53.138 53.050 -0.011 0.000 0.791 76 N CB 0.586 39.073 38.487 -0.001 0.000 1.279 76 N HN 0.722 nan 8.380 nan 0.000 0.535 77 N N 2.409 121.107 118.700 -0.003 0.000 2.289 77 N HA -0.175 4.565 4.740 -0.000 0.000 0.218 77 N C -0.217 175.296 175.510 0.004 0.000 0.941 77 N CA 0.831 53.882 53.050 0.001 0.000 4.169 77 N CB -1.494 36.994 38.487 0.003 0.000 0.886 77 N HN 0.713 nan 8.380 nan 0.000 0.370 78 G N 1.441 110.244 108.800 0.005 0.000 4.890 78 G HA2 0.392 4.352 3.960 -0.000 0.000 0.225 78 G HA3 0.392 4.352 3.960 -0.000 0.000 0.225 78 G C -0.548 174.363 174.900 0.020 0.000 2.100 78 G CA 1.202 46.313 45.100 0.018 0.000 0.773 78 G HN 0.877 nan 8.290 nan 0.000 0.279 79 T N -0.890 113.656 114.554 -0.013 0.000 2.717 79 T HA 0.379 4.729 4.350 -0.000 0.000 0.315 79 T C -1.223 173.433 174.700 -0.073 0.000 1.746 79 T CA -0.720 61.358 62.100 -0.038 0.000 1.001 79 T CB 0.721 69.578 68.868 -0.018 0.000 1.673 79 T HN 0.367 nan 8.240 nan 0.000 0.498 80 L N 3.684 124.843 121.223 -0.106 0.000 2.660 80 L HA 0.054 4.394 4.340 -0.000 0.000 0.272 80 L C 1.803 178.599 176.870 -0.124 0.000 1.194 80 L CA 0.855 55.602 54.840 -0.155 0.000 0.945 80 L CB 0.205 42.156 42.059 -0.180 0.000 1.212 80 L HN 0.856 nan 8.230 nan 0.000 0.490 81 Q N 3.747 123.464 119.800 -0.140 0.000 1.942 81 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 81 Q C 0.433 176.420 176.000 -0.022 0.000 0.987 81 Q CA 1.624 57.391 55.803 -0.061 0.000 0.844 81 Q CB -0.370 28.353 28.738 -0.024 0.000 0.911 81 Q HN 0.811 nan 8.270 nan 0.000 0.423 82 H N -1.011 118.045 119.070 -0.023 0.000 2.595 82 H HA 0.527 5.083 4.556 -0.000 0.000 0.346 82 H C -2.586 172.711 175.328 -0.051 0.000 1.181 82 H CA -3.039 52.998 56.048 -0.019 0.000 1.242 82 H CB 0.434 30.195 29.762 -0.003 0.000 1.652 82 H HN -0.108 nan 8.280 nan 0.000 0.548 83 P HA 0.063 nan 4.420 nan 0.000 0.281 83 P C -0.677 176.662 177.300 0.065 0.000 1.286 83 P CA -0.272 62.803 63.100 -0.041 0.000 0.772 83 P CB 1.181 32.900 31.700 0.032 0.000 0.862 84 V N 4.547 124.385 119.914 -0.127 0.000 2.435 84 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 84 V C -0.179 175.857 176.094 -0.097 0.000 1.030 84 V CA -0.686 61.606 62.300 -0.012 0.000 0.881 84 V CB 1.190 32.979 31.823 -0.056 0.000 0.983 84 V HN 0.450 nan 8.190 nan 0.000 0.445 85 K N 4.575 125.007 120.400 0.053 0.000 2.259 85 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 85 K C -0.295 176.350 176.600 0.075 0.000 0.936 85 K CA 0.013 56.367 56.287 0.112 0.000 0.810 85 K CB 1.961 34.664 32.500 0.339 0.000 1.143 85 K HN 1.024 nan 8.250 nan 0.000 0.427 86 G N 0.836 109.670 108.800 0.056 0.000 2.559 86 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 86 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 86 G C -1.518 173.407 174.900 0.041 0.000 1.424 86 G CA -0.354 44.770 45.100 0.040 0.000 0.786 86 G HN 0.691 nan 8.290 nan 0.000 0.485 87 V N -3.175 116.767 119.914 0.046 0.000 3.156 87 V HA 0.921 5.041 4.120 -0.000 0.000 0.310 87 V C -1.066 175.090 176.094 0.103 0.000 1.234 87 V CA -0.979 61.357 62.300 0.060 0.000 1.065 87 V CB 2.219 34.072 31.823 0.051 0.000 1.088 87 V HN 1.260 nan 8.190 nan 0.000 0.451 88 H N -0.117 118.941 119.070 -0.020 0.000 3.298 88 H HA 0.327 4.883 4.556 -0.000 0.000 0.328 88 H C 0.117 175.436 175.328 -0.015 0.000 1.278 88 H CA 0.800 56.832 56.048 -0.026 0.000 1.609 88 H CB 1.400 31.130 29.762 -0.053 0.000 2.082 88 H HN 1.190 nan 8.280 nan 0.000 0.465 89 T N 2.535 117.040 114.554 -0.080 0.000 14.009 89 T HA -0.278 4.072 4.350 -0.000 0.000 0.419 89 T C 1.420 176.135 174.700 0.025 0.000 1.441 89 T CA 2.181 64.274 62.100 -0.012 0.000 2.337 89 T CB -1.398 67.506 68.868 0.060 0.000 2.767 89 T HN 0.732 nan 8.240 nan 0.000 0.345 90 G N 1.085 109.914 108.800 0.048 0.000 3.088 90 G HA2 0.399 4.359 3.960 -0.000 0.000 0.212 90 G HA3 0.399 4.359 3.960 -0.000 0.000 0.212 90 G C 0.057 174.988 174.900 0.052 0.000 1.173 90 G CA 0.695 45.820 45.100 0.043 0.000 0.779 90 G HN 0.713 nan 8.290 nan 0.000 0.540 91 S N 1.109 116.847 115.700 0.064 0.000 2.498 91 S HA 0.473 4.943 4.470 -0.000 0.000 0.324 91 S C -0.192 174.443 174.600 0.058 0.000 1.071 91 S CA -0.787 57.447 58.200 0.057 0.000 1.113 91 S CB 1.452 64.682 63.200 0.050 0.000 0.976 91 S HN 0.211 nan 8.310 nan 0.000 0.462 92 R N 2.447 122.986 120.500 0.065 0.000 2.666 92 R HA 0.298 4.638 4.340 -0.000 0.000 0.275 92 R C -0.823 175.476 176.300 -0.002 0.000 1.266 92 R CA -0.378 55.776 56.100 0.089 0.000 1.401 92 R CB 0.135 30.547 30.300 0.187 0.000 1.145 92 R HN 0.370 nan 8.270 nan 0.000 0.581 93 V N 3.546 123.433 119.914 -0.045 0.000 2.614 93 V HA 0.301 4.420 4.120 -0.000 0.000 0.291 93 V C -0.131 175.921 176.094 -0.070 0.000 1.049 93 V CA -0.152 62.064 62.300 -0.140 0.000 1.038 93 V CB 0.672 32.425 31.823 -0.117 0.000 0.980 93 V HN 0.491 nan 8.190 nan 0.000 0.481 94 F N 6.678 126.422 119.950 -0.345 0.000 2.574 94 F HA 0.741 5.268 4.527 -0.000 0.000 0.313 94 F C -0.425 175.288 175.800 -0.145 0.000 1.130 94 F CA -0.986 56.912 58.000 -0.170 0.000 0.936 94 F CB 1.620 40.599 39.000 -0.034 0.000 1.219 94 F HN 0.524 nan 8.300 nan 0.000 0.445 95 M N 3.600 122.439 119.600 -1.269 0.000 2.811 95 M HA 0.635 5.115 4.480 -0.000 0.000 0.303 95 M C -1.261 174.359 176.300 -1.133 0.000 1.227 95 M CA -0.956 53.797 55.300 -0.911 0.000 0.874 95 M CB 1.850 34.172 32.600 -0.464 0.000 1.681 95 M HN 0.518 nan 8.290 nan 0.000 0.500 96 Q N 0.437 119.981 119.800 -0.428 0.000 2.445 96 Q HA 0.655 4.995 4.340 -0.000 0.000 0.281 96 Q C -2.425 173.503 176.000 -0.119 0.000 1.101 96 Q CA -1.421 54.283 55.803 -0.165 0.000 0.833 96 Q CB 3.213 31.969 28.738 0.030 0.000 1.416 96 Q HN 0.466 nan 8.270 nan 0.000 0.451 97 P HA 0.231 nan 4.420 nan 0.000 0.270 97 P C -0.556 176.738 177.300 -0.011 0.000 1.284 97 P CA 0.888 63.967 63.100 -0.035 0.000 0.780 97 P CB 0.112 31.814 31.700 0.004 0.000 1.892 98 A N -0.391 122.436 122.820 0.011 0.000 6.287 98 A HA -0.093 4.227 4.320 -0.000 0.000 0.311 98 A C 0.886 178.475 177.584 0.010 0.000 1.942 98 A CA 1.420 53.467 52.037 0.016 0.000 0.855 98 A CB -2.686 16.330 19.000 0.027 0.000 1.191 98 A HN 0.750 nan 8.150 nan 0.000 0.418 99 S N -0.333 115.375 115.700 0.014 0.000 2.561 99 S HA 0.696 5.166 4.470 -0.000 0.000 0.282 99 S C -0.172 174.437 174.600 0.016 0.000 1.123 99 S CA 0.201 58.410 58.200 0.014 0.000 1.011 99 S CB 0.714 63.922 63.200 0.015 0.000 1.244 99 S HN 1.409 nan 8.310 nan 0.000 0.503 100 E N -0.856 119.354 120.200 0.017 0.000 2.210 100 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 100 E C 0.211 176.821 176.600 0.017 0.000 0.883 100 E CA -1.128 55.283 56.400 0.019 0.000 0.761 100 E CB 1.515 31.229 29.700 0.024 0.000 1.156 100 E HN 0.664 nan 8.360 nan 0.000 0.412 101 G N 1.712 110.523 108.800 0.017 0.000 2.762 101 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.209 101 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.209 101 G C 0.824 175.733 174.900 0.015 0.000 1.134 101 G CA 0.499 45.608 45.100 0.015 0.000 0.781 101 G HN 0.511 nan 8.290 nan 0.000 0.528 102 T N -0.980 113.584 114.554 0.017 0.000 3.280 102 T HA 0.494 4.844 4.350 -0.000 0.000 0.256 102 T C 0.516 175.229 174.700 0.022 0.000 0.995 102 T CA 0.931 63.041 62.100 0.017 0.000 1.144 102 T CB 1.030 69.907 68.868 0.016 0.000 1.140 102 T HN 1.012 nan 8.240 nan 0.000 0.423 103 G N 1.672 110.488 108.800 0.028 0.000 2.952 103 G HA2 0.205 4.165 3.960 -0.000 0.000 0.431 103 G HA3 0.205 4.165 3.960 -0.000 0.000 0.431 103 G C -0.277 174.656 174.900 0.056 0.000 1.325 103 G CA -0.568 44.560 45.100 0.046 0.000 1.146 103 G HN 0.852 nan 8.290 nan 0.000 0.581 104 I N 1.992 122.596 120.570 0.057 0.000 3.614 104 I HA -0.223 3.947 4.170 -0.000 0.000 0.126 104 I C -0.010 176.101 176.117 -0.010 0.000 0.995 104 I CA 1.288 62.591 61.300 0.004 0.000 2.744 104 I CB -0.276 37.722 38.000 -0.003 0.000 1.219 104 I HN 0.853 nan 8.210 nan 0.000 0.343 105 I N 5.796 126.354 120.570 -0.020 0.000 2.382 105 I HA 0.915 5.085 4.170 -0.000 0.000 0.285 105 I C -0.199 175.901 176.117 -0.030 0.000 1.007 105 I CA -0.358 60.933 61.300 -0.015 0.000 1.142 105 I CB 1.649 39.649 38.000 -0.000 0.000 1.289 105 I HN 0.551 nan 8.210 nan 0.000 0.453 106 A N 4.039 126.839 122.820 -0.033 0.000 2.566 106 A HA 0.779 5.099 4.320 -0.000 0.000 0.297 106 A C 0.129 177.694 177.584 -0.033 0.000 1.059 106 A CA -0.185 51.828 52.037 -0.041 0.000 0.691 106 A CB 0.947 19.906 19.000 -0.069 0.000 1.282 106 A HN 1.007 nan 8.150 nan 0.000 0.401 107 G N 0.600 109.383 108.800 -0.029 0.000 2.277 107 G HA2 0.447 4.407 3.960 -0.000 0.000 0.379 107 G HA3 0.447 4.407 3.960 -0.000 0.000 0.379 107 G C 0.884 175.771 174.900 -0.021 0.000 1.354 107 G CA 0.144 45.233 45.100 -0.019 0.000 1.158 107 G HN 1.931 nan 8.290 nan 0.000 0.629 108 G N -1.000 107.791 108.800 -0.015 0.000 2.150 108 G HA2 0.504 4.464 3.960 -0.000 0.000 0.250 108 G HA3 0.504 4.464 3.960 -0.000 0.000 0.250 108 G C 0.909 175.793 174.900 -0.027 0.000 1.179 108 G CA 1.194 46.285 45.100 -0.015 0.000 0.934 108 G HN 2.125 nan 8.290 nan 0.000 0.453 109 A N 3.686 126.491 122.820 -0.026 0.000 6.082 109 A HA -0.187 4.133 4.320 -0.000 0.000 0.269 109 A C 1.667 179.219 177.584 -0.053 0.000 2.078 109 A CA 1.731 53.746 52.037 -0.036 0.000 0.711 109 A CB -1.411 17.565 19.000 -0.039 0.000 1.114 109 A HN 2.009 nan 8.150 nan 0.000 0.371 110 M N -1.517 118.041 119.600 -0.070 0.000 2.663 110 M HA -0.294 4.186 4.480 -0.000 0.000 0.173 110 M C 1.019 177.268 176.300 -0.086 0.000 0.612 110 M CA 2.184 57.430 55.300 -0.091 0.000 0.517 110 M CB -1.470 31.069 32.600 -0.103 0.000 1.888 110 M HN 1.013 nan 8.290 nan 0.000 0.602 111 R N -1.006 119.454 120.500 -0.067 0.000 2.538 111 R HA 0.451 4.791 4.340 -0.000 0.000 0.372 111 R C 0.908 177.180 176.300 -0.047 0.000 0.950 111 R CA 0.778 56.841 56.100 -0.062 0.000 1.168 111 R CB 0.614 30.889 30.300 -0.041 0.000 1.542 111 R HN 0.282 nan 8.270 nan 0.000 0.536 112 A N 0.217 123.011 122.820 -0.044 0.000 2.226 112 A HA 0.163 4.483 4.320 -0.000 0.000 0.207 112 A C 1.408 178.976 177.584 -0.028 0.000 1.293 112 A CA 0.557 52.578 52.037 -0.025 0.000 0.968 112 A CB 0.505 19.498 19.000 -0.012 0.000 1.044 112 A HN 0.152 nan 8.150 nan 0.000 0.493 113 V N -2.879 117.006 119.914 -0.048 0.000 3.048 113 V HA 0.198 4.318 4.120 -0.000 0.000 0.241 113 V C 1.728 177.773 176.094 -0.081 0.000 1.129 113 V CA 0.948 63.217 62.300 -0.052 0.000 1.128 113 V CB -0.330 31.453 31.823 -0.068 0.000 0.849 113 V HN 0.133 nan 8.190 nan 0.000 0.475 114 L N 0.863 122.021 121.223 -0.107 0.000 2.418 114 L HA 0.221 4.561 4.340 -0.000 0.000 0.218 114 L C 2.511 179.264 176.870 -0.194 0.000 1.125 114 L CA 1.747 56.501 54.840 -0.144 0.000 0.835 114 L CB -0.552 41.417 42.059 -0.151 0.000 0.953 114 L HN 0.475 nan 8.230 nan 0.000 0.454 115 E N -0.329 119.773 120.200 -0.162 0.000 2.400 115 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 115 E C 1.880 178.434 176.600 -0.077 0.000 1.012 115 E CA 1.009 57.292 56.400 -0.195 0.000 0.875 115 E CB 0.581 30.229 29.700 -0.087 0.000 0.859 115 E HN 0.370 nan 8.360 nan 0.000 0.498 116 V N -1.926 117.960 119.914 -0.046 0.000 2.825 116 V HA 0.284 4.404 4.120 -0.000 0.000 0.246 116 V C 2.322 178.411 176.094 -0.009 0.000 1.068 116 V CA 0.922 63.221 62.300 -0.003 0.000 1.088 116 V CB -0.447 31.379 31.823 0.004 0.000 0.733 116 V HN 0.164 nan 8.190 nan 0.000 0.468 117 A N 0.746 123.542 122.820 -0.041 0.000 2.234 117 A HA 0.252 4.572 4.320 -0.000 0.000 0.216 117 A C 2.297 179.864 177.584 -0.028 0.000 1.167 117 A CA 1.667 53.680 52.037 -0.040 0.000 0.698 117 A CB -1.277 17.683 19.000 -0.068 0.000 0.779 117 A HN 1.805 nan 8.150 nan 0.000 0.475 118 G N -1.848 106.944 108.800 -0.014 0.000 2.205 118 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.261 118 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.261 118 G C 0.623 175.572 174.900 0.081 0.000 0.980 118 G CA 0.774 45.914 45.100 0.067 0.000 0.632 118 G HN 1.908 nan 8.290 nan 0.000 0.533 119 V N -0.826 119.051 119.914 -0.060 0.000 2.614 119 V HA 0.750 4.870 4.120 -0.000 0.000 0.291 119 V C -0.030 175.948 176.094 -0.193 0.000 1.049 119 V CA -0.268 61.989 62.300 -0.071 0.000 1.038 119 V CB 1.075 32.836 31.823 -0.104 0.000 0.980 119 V HN 0.394 nan 8.190 nan 0.000 0.481 120 H N 5.691 124.741 119.070 -0.034 0.000 3.177 120 H HA 0.490 5.046 4.556 -0.000 0.000 0.314 120 H C 0.465 175.778 175.328 -0.025 0.000 1.059 120 H CA 0.176 56.207 56.048 -0.028 0.000 1.515 120 H CB 0.879 30.628 29.762 -0.021 0.000 1.672 120 H HN 0.993 nan 8.280 nan 0.000 0.514 121 N N 0.409 119.133 118.700 0.039 0.000 2.464 121 N HA -0.127 4.613 4.740 -0.000 0.000 0.310 121 N C -0.157 175.349 175.510 -0.006 0.000 1.543 121 N CA 0.452 53.519 53.050 0.027 0.000 3.028 121 N CB 0.033 38.538 38.487 0.030 0.000 1.702 121 N HN 0.208 nan 8.380 nan 0.000 1.141 122 V N 1.648 121.540 119.914 -0.036 0.000 3.209 122 V HA 0.376 4.496 4.120 -0.000 0.000 0.305 122 V C 0.042 176.113 176.094 -0.038 0.000 1.127 122 V CA -0.170 62.102 62.300 -0.046 0.000 1.235 122 V CB 0.365 32.135 31.823 -0.087 0.000 0.987 122 V HN 0.231 nan 8.190 nan 0.000 0.499 123 L N 3.074 124.284 121.223 -0.022 0.000 2.343 123 L HA 0.984 5.324 4.340 -0.000 0.000 0.278 123 L C 0.039 176.915 176.870 0.011 0.000 0.996 123 L CA -0.133 54.708 54.840 0.001 0.000 0.831 123 L CB 0.822 42.899 42.059 0.030 0.000 1.232 123 L HN 1.118 nan 8.230 nan 0.000 0.413 124 A N 2.804 125.621 122.820 -0.004 0.000 2.530 124 A HA 0.991 5.311 4.320 -0.000 0.000 0.288 124 A C -1.106 176.492 177.584 0.023 0.000 1.172 124 A CA -0.754 51.281 52.037 -0.003 0.000 0.733 124 A CB 2.194 21.122 19.000 -0.122 0.000 1.320 124 A HN 0.624 nan 8.150 nan 0.000 0.419 125 K N -0.462 119.946 120.400 0.014 0.000 2.584 125 K HA 0.544 4.864 4.320 -0.000 0.000 0.260 125 K C -0.856 175.535 176.600 -0.348 0.000 0.949 125 K CA -0.126 56.134 56.287 -0.045 0.000 0.888 125 K CB 1.606 34.161 32.500 0.093 0.000 1.330 125 K HN 1.348 nan 8.250 nan 0.000 0.432 126 A N 2.948 125.548 122.820 -0.368 0.000 2.252 126 A HA 0.755 5.075 4.320 -0.000 0.000 0.305 126 A C -1.096 176.224 177.584 -0.441 0.000 1.097 126 A CA -0.218 51.471 52.037 -0.580 0.000 0.849 126 A CB 0.270 19.113 19.000 -0.263 0.000 1.142 126 A HN 0.633 nan 8.150 nan 0.000 0.499 127 Y N -1.236 119.091 120.300 0.045 0.000 2.833 127 Y HA 0.602 5.152 4.550 -0.000 0.000 0.319 127 Y C 1.371 177.285 175.900 0.024 0.000 1.254 127 Y CA -0.381 57.738 58.100 0.031 0.000 1.138 127 Y CB 0.400 38.877 38.460 0.029 0.000 1.352 127 Y HN 1.303 nan 8.280 nan 0.000 0.546 128 G N 0.775 109.703 108.800 0.213 0.000 2.583 128 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 128 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 128 G C -0.029 174.918 174.900 0.078 0.000 1.203 128 G CA 0.031 45.200 45.100 0.114 0.000 0.987 128 G HN 1.259 nan 8.290 nan 0.000 0.554 129 S N -0.379 115.356 115.700 0.058 0.000 2.576 129 S HA 0.446 4.916 4.470 -0.000 0.000 0.272 129 S C 1.467 176.087 174.600 0.033 0.000 1.352 129 S CA 1.312 59.537 58.200 0.042 0.000 1.021 129 S CB 1.522 64.744 63.200 0.036 0.000 0.887 129 S HN 2.102 nan 8.310 nan 0.000 0.542 130 T N 0.348 114.917 114.554 0.025 0.000 2.837 130 T HA 0.001 4.351 4.350 -0.000 0.000 0.248 130 T C 0.911 175.612 174.700 0.002 0.000 1.033 130 T CA 0.515 62.625 62.100 0.016 0.000 1.150 130 T CB -0.982 67.898 68.868 0.019 0.000 0.865 130 T HN 0.840 nan 8.240 nan 0.000 0.425 131 N N 2.915 121.618 118.700 0.004 0.000 1.361 131 N HA -0.113 4.627 4.740 -0.000 0.000 0.405 131 N C -1.464 174.025 175.510 -0.034 0.000 1.165 131 N CA 0.411 53.457 53.050 -0.007 0.000 0.746 131 N CB 0.741 39.229 38.487 0.002 0.000 0.945 131 N HN 0.283 nan 8.380 nan 0.000 0.560 132 P HA -0.180 nan 4.420 nan 0.000 0.212 132 P C 1.417 178.639 177.300 -0.130 0.000 1.178 132 P CA 1.551 64.605 63.100 -0.077 0.000 0.915 132 P CB -0.082 31.578 31.700 -0.066 0.000 0.788 133 I N -0.286 120.183 120.570 -0.168 0.000 3.102 133 I HA -0.154 4.016 4.170 -0.000 0.000 0.278 133 I C 1.591 177.559 176.117 -0.249 0.000 1.316 133 I CA 1.296 62.446 61.300 -0.250 0.000 1.425 133 I CB -1.190 36.625 38.000 -0.307 0.000 1.073 133 I HN 0.027 nan 8.210 nan 0.000 0.503 134 N N -1.350 117.233 118.700 -0.195 0.000 2.372 134 N HA 0.090 4.830 4.740 -0.000 0.000 0.242 134 N C 1.716 177.116 175.510 -0.183 0.000 1.124 134 N CA 0.416 53.322 53.050 -0.240 0.000 0.824 134 N CB -0.237 38.271 38.487 0.035 0.000 1.468 134 N HN 0.185 nan 8.380 nan 0.000 0.470 135 V N 1.424 121.268 119.914 -0.116 0.000 2.380 135 V HA -0.039 4.081 4.120 -0.000 0.000 0.251 135 V C 0.848 176.856 176.094 -0.144 0.000 1.063 135 V CA 1.397 63.635 62.300 -0.103 0.000 1.055 135 V CB -0.009 31.769 31.823 -0.074 0.000 0.657 135 V HN 0.130 nan 8.190 nan 0.000 0.455 136 V N 1.326 121.136 119.914 -0.174 0.000 2.233 136 V HA 0.616 4.736 4.120 -0.000 0.000 0.261 136 V C 0.463 176.364 176.094 -0.322 0.000 1.076 136 V CA 0.423 62.603 62.300 -0.200 0.000 1.001 136 V CB 0.200 31.941 31.823 -0.137 0.000 1.206 136 V HN 0.618 nan 8.190 nan 0.000 0.468 137 R N 2.928 123.189 120.500 -0.399 0.000 2.208 137 R HA 0.322 4.662 4.340 -0.000 0.000 0.131 137 R C 1.110 177.154 176.300 -0.427 0.000 0.610 137 R CA 0.910 56.644 56.100 -0.610 0.000 1.080 137 R CB -0.222 29.605 30.300 -0.789 0.000 1.294 137 R HN 0.559 nan 8.270 nan 0.000 0.476 138 A N -0.109 122.555 122.820 -0.260 0.000 2.343 138 A HA 0.115 4.435 4.320 -0.000 0.000 0.223 138 A C 1.539 179.047 177.584 -0.128 0.000 1.214 138 A CA 0.905 52.877 52.037 -0.109 0.000 0.900 138 A CB 0.168 19.156 19.000 -0.021 0.000 0.942 138 A HN 0.379 nan 8.150 nan 0.000 0.507 139 T N -2.838 111.610 114.554 -0.177 0.000 3.051 139 T HA 0.123 4.473 4.350 -0.000 0.000 0.255 139 T C 1.461 176.060 174.700 -0.169 0.000 1.085 139 T CA 0.992 62.992 62.100 -0.167 0.000 1.109 139 T CB -0.293 68.473 68.868 -0.170 0.000 0.921 139 T HN 0.102 nan 8.240 nan 0.000 0.488 140 I N 1.772 122.219 120.570 -0.205 0.000 2.494 140 I HA 0.141 4.311 4.170 -0.000 0.000 0.250 140 I C 2.180 178.213 176.117 -0.141 0.000 1.112 140 I CA 0.776 61.965 61.300 -0.185 0.000 1.438 140 I CB -0.221 37.623 38.000 -0.261 0.000 1.111 140 I HN 0.156 nan 8.210 nan 0.000 0.431 141 D N 0.795 121.108 120.400 -0.145 0.000 2.363 141 D HA -0.007 4.633 4.640 -0.000 0.000 0.226 141 D C 1.416 177.684 176.300 -0.053 0.000 1.020 141 D CA 0.575 54.530 54.000 -0.075 0.000 0.892 141 D CB 0.199 40.973 40.800 -0.043 0.000 0.900 141 D HN 0.355 nan 8.370 nan 0.000 0.531 142 G N 0.218 108.970 108.800 -0.080 0.000 4.125 142 G HA2 0.367 4.327 3.960 -0.000 0.000 0.301 142 G HA3 0.367 4.327 3.960 -0.000 0.000 0.301 142 G C 0.839 175.683 174.900 -0.094 0.000 1.273 142 G CA -0.196 44.861 45.100 -0.072 0.000 1.095 142 G HN 0.257 nan 8.290 nan 0.000 0.582 143 L N -1.306 119.868 121.223 -0.081 0.000 4.117 143 L HA 0.224 4.564 4.340 -0.000 0.000 0.403 143 L C 1.926 178.761 176.870 -0.059 0.000 1.051 143 L CA 0.107 54.892 54.840 -0.093 0.000 1.521 143 L CB 0.347 42.343 42.059 -0.106 0.000 1.894 143 L HN 0.269 nan 8.230 nan 0.000 0.632 144 E N 1.936 122.112 120.200 -0.040 0.000 2.190 144 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 144 E C 1.289 177.889 176.600 -0.000 0.000 0.978 144 E CA 1.311 57.700 56.400 -0.018 0.000 0.839 144 E CB 0.138 29.830 29.700 -0.013 0.000 0.787 144 E HN 0.589 nan 8.360 nan 0.000 0.473 145 N N 1.177 119.880 118.700 0.005 0.000 2.459 145 N HA -0.150 4.590 4.740 -0.000 0.000 0.181 145 N C 1.226 176.767 175.510 0.052 0.000 1.046 145 N CA 0.126 53.191 53.050 0.025 0.000 0.904 145 N CB -0.681 37.823 38.487 0.027 0.000 0.964 145 N HN 0.189 nan 8.380 nan 0.000 0.444 146 M N 2.575 122.204 119.600 0.048 0.000 2.303 146 M HA -0.018 4.461 4.480 -0.000 0.000 0.350 146 M C -0.513 175.840 176.300 0.088 0.000 1.518 146 M CA -0.314 55.042 55.300 0.093 0.000 1.070 146 M CB 0.285 32.846 32.600 -0.065 0.000 1.910 146 M HN 0.147 nan 8.290 nan 0.000 0.458 147 N N 3.335 122.129 118.700 0.157 0.000 2.476 147 N HA 0.307 5.047 4.740 -0.000 0.000 0.275 147 N C -1.304 174.260 175.510 0.090 0.000 1.190 147 N CA -0.843 52.262 53.050 0.092 0.000 0.977 147 N CB 0.775 39.302 38.487 0.067 0.000 1.200 147 N HN 0.577 nan 8.380 nan 0.000 0.515 148 S N 0.964 116.695 115.700 0.052 0.000 2.481 148 S HA 0.197 4.666 4.470 -0.000 0.000 0.276 148 S C -1.526 173.103 174.600 0.048 0.000 1.247 148 S CA -0.824 57.400 58.200 0.040 0.000 1.053 148 S CB 1.034 64.248 63.200 0.023 0.000 0.925 148 S HN 0.631 nan 8.310 nan 0.000 0.491 149 P HA -0.003 nan 4.420 nan 0.000 0.245 149 P C 0.737 178.057 177.300 0.033 0.000 1.203 149 P CA 0.386 63.519 63.100 0.055 0.000 0.792 149 P CB 0.289 32.035 31.700 0.078 0.000 0.997 150 E N -0.832 119.384 120.200 0.026 0.000 2.251 150 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 150 E C 1.534 178.143 176.600 0.014 0.000 0.964 150 E CA 0.149 56.560 56.400 0.017 0.000 0.868 150 E CB -0.173 29.535 29.700 0.013 0.000 0.828 150 E HN 0.022 nan 8.360 nan 0.000 0.481 151 M N 2.333 121.942 119.600 0.015 0.000 2.673 151 M HA 0.112 4.592 4.480 -0.000 0.000 0.334 151 M C 1.402 177.710 176.300 0.013 0.000 1.211 151 M CA 0.072 55.379 55.300 0.012 0.000 0.962 151 M CB 1.241 33.847 32.600 0.010 0.000 1.343 151 M HN 0.125 nan 8.290 nan 0.000 0.511 152 V N -1.842 118.081 119.914 0.015 0.000 3.061 152 V HA -0.215 3.905 4.120 -0.000 0.000 0.269 152 V C 2.212 178.313 176.094 0.010 0.000 1.154 152 V CA 1.801 64.110 62.300 0.014 0.000 1.168 152 V CB -1.829 30.002 31.823 0.015 0.000 0.758 152 V HN 0.460 nan 8.190 nan 0.000 0.530 153 A N 0.506 123.331 122.820 0.009 0.000 2.019 153 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 153 A C 2.500 180.088 177.584 0.007 0.000 1.164 153 A CA 2.076 54.118 52.037 0.007 0.000 0.644 153 A CB -0.787 18.216 19.000 0.007 0.000 0.805 153 A HN 0.971 nan 8.150 nan 0.000 0.449 154 A N 1.073 123.897 122.820 0.007 0.000 1.858 154 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 154 A C 2.048 179.636 177.584 0.006 0.000 1.190 154 A CA 2.180 54.221 52.037 0.007 0.000 0.617 154 A CB -0.456 18.549 19.000 0.007 0.000 0.827 154 A HN 0.628 nan 8.150 nan 0.000 0.443 155 K N 0.102 120.506 120.400 0.007 0.000 2.103 155 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 155 K C 1.113 177.716 176.600 0.004 0.000 1.052 155 K CA 0.595 56.885 56.287 0.005 0.000 0.945 155 K CB -0.186 32.317 32.500 0.006 0.000 0.722 155 K HN 0.315 nan 8.250 nan 0.000 0.443 156 R N 0.055 120.557 120.500 0.005 0.000 2.738 156 R HA 0.220 4.560 4.340 -0.000 0.000 0.275 156 R C 1.311 177.613 176.300 0.004 0.000 1.121 156 R CA 0.656 56.758 56.100 0.004 0.000 1.207 156 R CB -0.274 30.029 30.300 0.004 0.000 1.141 156 R HN 0.502 nan 8.270 nan 0.000 0.571 157 G N 0.206 109.008 108.800 0.003 0.000 2.674 157 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.236 157 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.236 157 G C 0.233 175.134 174.900 0.003 0.000 1.178 157 G CA 1.256 46.358 45.100 0.003 0.000 0.721 157 G HN 0.658 nan 8.290 nan 0.000 0.515 158 K N 0.000 120.402 120.400 0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.288 56.287 0.002 0.000 0.838 158 K CB 0.000 32.502 32.500 0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543