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 2gpl_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.693 174.700 -0.012 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 T N 3.341 117.890 114.554 -0.008 0.000 2.890 2 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 2 T C -0.381 174.329 174.700 0.017 0.000 0.993 2 T CA -0.646 61.453 62.100 -0.001 0.000 0.979 2 T CB 0.235 69.094 68.868 -0.015 0.000 0.967 2 T HN 0.664 nan 8.240 nan 0.000 0.441 3 I N 0.964 121.554 120.570 0.034 0.000 2.647 3 I HA 0.946 5.116 4.170 -0.000 0.000 0.295 3 I C -0.568 175.588 176.117 0.064 0.000 1.078 3 I CA -1.454 59.879 61.300 0.054 0.000 1.048 3 I CB 2.095 40.139 38.000 0.074 0.000 1.239 3 I HN 0.445 nan 8.210 nan 0.000 0.421 4 V N 1.294 121.252 119.914 0.074 0.000 3.130 4 V HA 1.053 5.173 4.120 -0.000 0.000 0.310 4 V C -0.305 175.847 176.094 0.097 0.000 1.158 4 V CA -0.373 61.980 62.300 0.088 0.000 1.029 4 V CB 1.556 33.436 31.823 0.096 0.000 1.057 4 V HN 1.145 nan 8.190 nan 0.000 0.436 5 G N 0.503 109.368 108.800 0.109 0.000 2.687 5 G HA2 0.670 4.630 3.960 -0.000 0.000 0.301 5 G HA3 0.670 4.630 3.960 -0.000 0.000 0.301 5 G C -1.659 173.332 174.900 0.152 0.000 1.416 5 G CA -0.670 44.496 45.100 0.110 0.000 1.005 5 G HN 1.187 nan 8.290 nan 0.000 0.509 6 V N 2.775 122.799 119.914 0.184 0.000 2.623 6 V HA 0.429 4.549 4.120 -0.000 0.000 0.304 6 V C -0.354 175.917 176.094 0.295 0.000 1.054 6 V CA -1.155 61.315 62.300 0.283 0.000 0.882 6 V CB 1.965 33.970 31.823 0.303 0.000 1.002 6 V HN 0.672 nan 8.190 nan 0.000 0.424 7 K N 4.147 124.752 120.400 0.342 0.000 2.144 7 K HA 0.650 4.970 4.320 -0.000 0.000 0.270 7 K C -0.725 176.076 176.600 0.335 0.000 1.005 7 K CA -0.117 56.317 56.287 0.246 0.000 0.932 7 K CB 1.690 34.365 32.500 0.291 0.000 1.021 7 K HN 0.622 nan 8.250 nan 0.000 0.462 8 F N -1.138 118.886 119.950 0.123 0.000 2.664 8 F HA 0.280 4.807 4.527 -0.000 0.000 0.329 8 F C 0.136 175.955 175.800 0.031 0.000 1.090 8 F CA -1.697 56.337 58.000 0.056 0.000 0.978 8 F CB -0.041 38.971 39.000 0.020 0.000 1.378 8 F HN 0.464 nan 8.300 nan 0.000 0.495 9 N N -0.277 118.594 118.700 0.286 0.000 2.695 9 N HA -0.012 4.728 4.740 -0.000 0.000 0.315 9 N C -2.511 173.015 175.510 0.027 0.000 1.166 9 N CA -0.714 52.413 53.050 0.128 0.000 1.166 9 N CB -1.349 37.218 38.487 0.133 0.000 1.407 9 N HN 0.416 nan 8.380 nan 0.000 0.529 10 P HA 0.024 nan 4.420 nan 0.000 0.218 10 P C 0.575 177.929 177.300 0.089 0.000 1.473 10 P CA 0.371 63.518 63.100 0.078 0.000 0.957 10 P CB -0.254 31.485 31.700 0.066 0.000 1.772 11 G N -0.927 107.157 108.800 -1.194 0.000 3.211 11 G HA2 0.632 4.592 3.960 -0.000 0.000 0.167 11 G HA3 0.632 4.592 3.960 -0.000 0.000 0.167 11 G C -1.187 173.103 174.900 -1.016 0.000 1.212 11 G CA -0.414 44.051 45.100 -1.059 0.000 0.928 11 G HN 0.203 nan 8.290 nan 0.000 0.607 12 V N -1.324 118.274 119.914 -0.525 0.000 3.000 12 V HA 0.676 4.796 4.120 -0.000 0.000 0.300 12 V C -1.480 174.695 176.094 0.134 0.000 1.251 12 V CA -0.622 61.605 62.300 -0.122 0.000 0.972 12 V CB 1.788 33.560 31.823 -0.084 0.000 1.065 12 V HN 1.055 nan 8.190 nan 0.000 0.431 13 V N 7.332 127.369 119.914 0.205 0.000 2.823 13 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 13 V C -0.831 175.322 176.094 0.099 0.000 1.072 13 V CA -0.342 62.049 62.300 0.152 0.000 0.937 13 V CB 1.939 33.854 31.823 0.154 0.000 1.013 13 V HN 1.058 nan 8.190 nan 0.000 0.430 14 I N 3.561 124.166 120.570 0.057 0.000 2.769 14 I HA 1.029 5.199 4.170 -0.000 0.000 0.298 14 I C -0.585 175.556 176.117 0.040 0.000 1.128 14 I CA -0.732 60.610 61.300 0.070 0.000 1.031 14 I CB 1.974 40.036 38.000 0.103 0.000 1.235 14 I HN 0.868 nan 8.210 nan 0.000 0.423 15 A N 3.481 126.330 122.820 0.048 0.000 2.569 15 A HA 1.051 5.371 4.320 -0.000 0.000 0.290 15 A C -1.070 176.542 177.584 0.046 0.000 1.136 15 A CA -0.237 51.818 52.037 0.031 0.000 0.710 15 A CB 1.827 20.830 19.000 0.005 0.000 1.303 15 A HN 1.710 nan 8.150 nan 0.000 0.413 16 A N 0.275 123.117 122.820 0.037 0.000 2.601 16 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 16 A C -1.239 176.351 177.584 0.009 0.000 1.075 16 A CA -0.048 52.007 52.037 0.030 0.000 0.671 16 A CB 0.803 19.829 19.000 0.043 0.000 1.277 16 A HN 1.165 nan 8.150 nan 0.000 0.417 17 D N -0.767 119.628 120.400 -0.009 0.000 2.506 17 D HA 0.444 5.084 4.640 -0.000 0.000 0.272 17 D C 0.574 176.864 176.300 -0.016 0.000 1.214 17 D CA 0.534 54.513 54.000 -0.036 0.000 1.067 17 D CB 0.993 41.753 40.800 -0.068 0.000 1.117 17 D HN 0.751 nan 8.370 nan 0.000 0.578 18 T N -3.828 110.710 114.554 -0.027 0.000 3.288 18 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 18 T C 0.574 175.270 174.700 -0.007 0.000 1.008 18 T CA -0.708 61.387 62.100 -0.007 0.000 0.929 18 T CB -0.063 68.803 68.868 -0.003 0.000 1.152 18 T HN 0.444 nan 8.240 nan 0.000 0.517 19 R N 1.477 121.967 120.500 -0.016 0.000 2.221 19 R HA 0.567 4.907 4.340 -0.000 0.000 0.327 19 R C -0.699 175.603 176.300 0.003 0.000 1.033 19 R CA -0.204 55.889 56.100 -0.011 0.000 0.887 19 R CB 0.756 31.041 30.300 -0.024 0.000 1.057 19 R HN 0.206 nan 8.270 nan 0.000 0.455 20 S N 2.798 118.504 115.700 0.010 0.000 2.472 20 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 20 S C -0.782 173.825 174.600 0.013 0.000 1.099 20 S CA -0.384 57.826 58.200 0.017 0.000 1.077 20 S CB 1.328 64.543 63.200 0.024 0.000 1.031 20 S HN 0.755 nan 8.310 nan 0.000 0.487 21 T N 1.265 115.827 114.554 0.013 0.000 2.864 21 T HA 0.704 5.054 4.350 -0.000 0.000 0.299 21 T C -1.352 173.355 174.700 0.012 0.000 1.166 21 T CA -0.901 61.206 62.100 0.010 0.000 1.007 21 T CB 1.618 70.490 68.868 0.007 0.000 1.219 21 T HN 0.752 nan 8.240 nan 0.000 0.506 22 Q N 0.856 120.662 119.800 0.010 0.000 2.334 22 Q HA 0.564 4.904 4.340 -0.000 0.000 0.249 22 Q C 0.252 176.257 176.000 0.008 0.000 0.909 22 Q CA -0.309 55.500 55.803 0.010 0.000 0.823 22 Q CB 1.041 29.785 28.738 0.011 0.000 1.353 22 Q HN 1.862 nan 8.270 nan 0.000 0.433 23 G N 3.756 112.560 108.800 0.008 0.000 2.525 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 23 G C -1.924 172.980 174.900 0.007 0.000 1.238 23 G CA -0.116 44.988 45.100 0.007 0.000 0.926 23 G HN 0.669 nan 8.290 nan 0.000 0.574 24 P HA 0.389 nan 4.420 nan 0.000 0.258 24 P C -0.078 177.227 177.300 0.008 0.000 1.416 24 P CA 0.109 63.213 63.100 0.007 0.000 0.927 24 P CB 0.133 31.837 31.700 0.008 0.000 1.444 25 I N 0.404 120.979 120.570 0.007 0.000 2.359 25 I HA 0.084 4.254 4.170 -0.000 0.000 0.294 25 I C 0.346 176.467 176.117 0.008 0.000 0.987 25 I CA -1.008 60.296 61.300 0.008 0.000 1.225 25 I CB 1.912 39.916 38.000 0.007 0.000 1.366 25 I HN -0.311 nan 8.210 nan 0.000 0.466 26 V N 7.288 127.207 119.914 0.008 0.000 2.397 26 V HA 0.152 4.272 4.120 -0.000 0.000 0.262 26 V C 1.263 177.363 176.094 0.009 0.000 1.047 26 V CA 0.322 62.627 62.300 0.008 0.000 1.003 26 V CB 0.164 31.992 31.823 0.007 0.000 1.037 26 V HN 1.002 nan 8.190 nan 0.000 0.480 27 A N 4.019 126.845 122.820 0.011 0.000 1.854 27 A HA -0.021 4.299 4.320 -0.000 0.000 0.214 27 A C 1.039 178.632 177.584 0.014 0.000 1.192 27 A CA 1.142 53.186 52.037 0.013 0.000 0.611 27 A CB -0.020 18.989 19.000 0.014 0.000 0.832 27 A HN 0.709 nan 8.150 nan 0.000 0.442 28 D N -1.834 118.575 120.400 0.015 0.000 2.629 28 D HA 0.394 5.034 4.640 -0.000 0.000 0.250 28 D C 0.056 176.363 176.300 0.013 0.000 1.126 28 D CA -0.427 53.583 54.000 0.017 0.000 0.852 28 D CB 1.508 42.322 40.800 0.022 0.000 1.335 28 D HN 0.068 nan 8.370 nan 0.000 0.518 29 K N 1.653 122.060 120.400 0.012 0.000 2.426 29 K HA 0.114 4.434 4.320 -0.000 0.000 0.193 29 K C 0.463 177.066 176.600 0.005 0.000 1.028 29 K CA 0.198 56.489 56.287 0.007 0.000 1.047 29 K CB 0.248 32.753 32.500 0.008 0.000 0.821 29 K HN 0.324 nan 8.250 nan 0.000 0.513 30 N N 0.759 119.466 118.700 0.012 0.000 2.635 30 N HA 0.036 4.776 4.740 -0.000 0.000 0.252 30 N C -1.041 174.485 175.510 0.027 0.000 1.589 30 N CA -0.422 52.637 53.050 0.014 0.000 0.828 30 N CB 0.406 38.902 38.487 0.014 0.000 1.403 30 N HN 0.125 nan 8.380 nan 0.000 0.518 31 C N 0.371 119.688 119.300 0.028 0.000 2.459 31 C HA 0.863 5.323 4.460 -0.000 0.000 0.374 31 C C 1.104 176.120 174.990 0.043 0.000 1.241 31 C CA -0.515 58.527 59.018 0.039 0.000 2.352 31 C CB 0.224 27.989 27.740 0.041 0.000 2.490 31 C HN 0.485 nan 8.230 nan 0.000 0.583 32 A N 3.060 125.911 122.820 0.052 0.000 2.302 32 A HA 0.460 4.780 4.320 -0.000 0.000 0.295 32 A C 0.755 178.304 177.584 -0.059 0.000 1.235 32 A CA -0.482 51.581 52.037 0.044 0.000 0.876 32 A CB 0.066 19.124 19.000 0.097 0.000 1.133 32 A HN 0.980 nan 8.150 nan 0.000 0.533 33 K N 1.805 122.163 120.400 -0.070 0.000 2.372 33 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 33 K C -0.715 175.695 176.600 -0.316 0.000 1.022 33 K CA -0.118 56.086 56.287 -0.139 0.000 1.125 33 K CB 0.187 32.694 32.500 0.012 0.000 0.855 33 K HN 0.446 nan 8.250 nan 0.000 0.524 34 L N 2.370 123.438 121.223 -0.258 0.000 2.265 34 L HA 0.214 4.554 4.340 -0.000 0.000 0.289 34 L C -0.454 176.259 176.870 -0.261 0.000 1.033 34 L CA -0.351 54.440 54.840 -0.083 0.000 0.814 34 L CB 0.450 42.654 42.059 0.241 0.000 1.203 34 L HN 0.134 nan 8.230 nan 0.000 0.423 35 H N 3.454 122.582 119.070 0.096 0.000 2.469 35 H HA 0.393 4.949 4.556 -0.000 0.000 0.342 35 H C -0.357 174.741 175.328 -0.383 0.000 1.115 35 H CA -0.740 55.238 56.048 -0.116 0.000 1.204 35 H CB 1.985 31.694 29.762 -0.089 0.000 1.492 35 H HN 0.435 nan 8.280 nan 0.000 0.499 36 R N 2.836 122.905 120.500 -0.718 0.000 2.265 36 R HA 0.237 4.577 4.340 -0.000 0.000 0.314 36 R C 0.291 176.233 176.300 -0.596 0.000 1.053 36 R CA -0.173 55.156 56.100 -1.285 0.000 0.931 36 R CB 0.432 29.786 30.300 -1.577 0.000 1.024 36 R HN 0.643 nan 8.270 nan 0.000 0.457 37 I N 1.503 121.793 120.570 -0.466 0.000 2.810 37 I HA 0.003 4.173 4.170 -0.000 0.000 0.262 37 I C 0.485 176.477 176.117 -0.208 0.000 1.131 37 I CA 0.399 61.554 61.300 -0.242 0.000 1.453 37 I CB 0.426 38.346 38.000 -0.134 0.000 1.161 37 I HN 0.680 nan 8.210 nan 0.000 0.444 38 S N -1.079 114.495 115.700 -0.210 0.000 2.685 38 S HA 0.430 4.900 4.470 -0.000 0.000 0.282 38 S C -2.337 172.199 174.600 -0.106 0.000 1.159 38 S CA -1.134 56.998 58.200 -0.113 0.000 0.833 38 S CB 1.349 64.532 63.200 -0.028 0.000 1.151 38 S HN -0.268 nan 8.310 nan 0.000 0.485 39 P HA -0.049 nan 4.420 nan 0.000 0.217 39 P C 0.439 177.925 177.300 0.309 0.000 1.151 39 P CA 1.501 64.679 63.100 0.129 0.000 0.849 39 P CB 0.014 31.783 31.700 0.114 0.000 0.787 40 K N -1.835 118.704 120.400 0.231 0.000 2.438 40 K HA 0.221 4.541 4.320 -0.000 0.000 0.205 40 K C -0.340 176.449 176.600 0.315 0.000 1.033 40 K CA -0.203 56.263 56.287 0.298 0.000 1.089 40 K CB 0.556 33.167 32.500 0.185 0.000 0.857 40 K HN 0.074 nan 8.250 nan 0.000 0.522 41 I N 0.816 121.539 120.570 0.256 0.000 2.420 41 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 41 I C -0.966 175.249 176.117 0.163 0.000 1.019 41 I CA -0.459 60.965 61.300 0.206 0.000 1.130 41 I CB 0.589 38.641 38.000 0.087 0.000 1.262 41 I HN -0.035 nan 8.210 nan 0.000 0.454 42 W N 4.986 126.313 121.300 0.045 0.000 2.655 42 W HA 0.726 5.386 4.660 -0.000 0.000 0.358 42 W C -0.386 176.171 176.519 0.063 0.000 1.100 42 W CA -0.536 56.830 57.345 0.035 0.000 1.195 42 W CB 1.549 31.019 29.460 0.017 0.000 1.403 42 W HN 0.300 nan 8.180 nan 0.000 0.589 43 C N 1.848 121.317 119.300 0.282 0.000 2.626 43 C HA 0.872 5.332 4.460 -0.000 0.000 0.310 43 C C -0.296 174.853 174.990 0.265 0.000 1.191 43 C CA -0.571 58.590 59.018 0.238 0.000 1.517 43 C CB 0.138 27.987 27.740 0.181 0.000 2.102 43 C HN 0.654 nan 8.230 nan 0.000 0.479 44 A N 2.908 125.862 122.820 0.222 0.000 2.287 44 A HA 0.822 5.141 4.320 -0.000 0.000 0.317 44 A C -0.007 177.705 177.584 0.214 0.000 1.220 44 A CA -0.095 52.054 52.037 0.187 0.000 0.835 44 A CB 0.667 19.752 19.000 0.142 0.000 1.180 44 A HN 1.252 nan 8.150 nan 0.000 0.500 45 G N 0.477 109.431 108.800 0.257 0.000 2.482 45 G HA2 0.766 4.726 3.960 -0.000 0.000 0.317 45 G HA3 0.766 4.726 3.960 -0.000 0.000 0.317 45 G C -0.523 174.487 174.900 0.183 0.000 1.241 45 G CA 0.071 45.312 45.100 0.235 0.000 0.967 45 G HN 1.488 nan 8.290 nan 0.000 0.482 46 A N 0.099 123.019 122.820 0.167 0.000 2.515 46 A HA 1.061 5.380 4.320 -0.000 0.000 0.296 46 A C 0.483 178.186 177.584 0.198 0.000 1.094 46 A CA 0.327 52.445 52.037 0.136 0.000 0.718 46 A CB 1.535 20.584 19.000 0.080 0.000 1.307 46 A HN 2.590 nan 8.150 nan 0.000 0.408 47 G N -0.561 108.327 108.800 0.147 0.000 2.395 47 G HA2 0.150 4.110 3.960 -0.000 0.000 0.201 47 G HA3 0.150 4.110 3.960 -0.000 0.000 0.201 47 G C -0.126 174.842 174.900 0.112 0.000 1.206 47 G CA -0.108 45.111 45.100 0.199 0.000 1.210 47 G HN 1.410 nan 8.290 nan 0.000 0.557 48 T N 2.292 116.904 114.554 0.096 0.000 2.750 48 T HA 0.493 4.843 4.350 -0.000 0.000 0.286 48 T C 1.757 176.479 174.700 0.036 0.000 0.911 48 T CA 1.111 63.240 62.100 0.049 0.000 1.130 48 T CB 0.975 69.858 68.868 0.025 0.000 0.873 48 T HN 1.608 nan 8.240 nan 0.000 0.536 49 A N 4.238 127.084 122.820 0.042 0.000 1.915 49 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 49 A C 2.556 180.155 177.584 0.024 0.000 1.198 49 A CA 2.149 54.215 52.037 0.048 0.000 0.647 49 A CB -1.068 17.961 19.000 0.048 0.000 0.825 49 A HN 0.905 nan 8.150 nan 0.000 0.456 50 A N -0.688 122.135 122.820 0.005 0.000 1.933 50 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 50 A C 1.795 179.351 177.584 -0.046 0.000 1.175 50 A CA 1.903 53.931 52.037 -0.016 0.000 0.628 50 A CB -0.551 18.438 19.000 -0.018 0.000 0.814 50 A HN 0.492 nan 8.150 nan 0.000 0.444 51 D N -0.302 120.070 120.400 -0.047 0.000 2.097 51 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 51 D C 2.406 178.646 176.300 -0.101 0.000 0.984 51 D CA 2.202 56.156 54.000 -0.076 0.000 0.826 51 D CB -0.681 40.077 40.800 -0.070 0.000 0.973 51 D HN 0.612 nan 8.370 nan 0.000 0.460 52 T N -0.926 113.578 114.554 -0.084 0.000 2.788 52 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 52 T C 1.869 176.356 174.700 -0.354 0.000 1.044 52 T CA 1.462 63.472 62.100 -0.149 0.000 1.139 52 T CB -0.144 68.708 68.868 -0.027 0.000 0.867 52 T HN -0.046 nan 8.240 nan 0.000 0.454 53 E N 2.133 122.176 120.200 -0.262 0.000 2.072 53 E HA 0.092 4.442 4.350 -0.000 0.000 0.191 53 E C 2.300 178.768 176.600 -0.220 0.000 0.985 53 E CA 1.387 57.618 56.400 -0.283 0.000 0.801 53 E CB -0.882 28.782 29.700 -0.061 0.000 0.750 53 E HN 0.611 nan 8.360 nan 0.000 0.452 54 A N 0.232 122.959 122.820 -0.156 0.000 1.855 54 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 54 A C 2.534 180.023 177.584 -0.159 0.000 1.191 54 A CA 1.579 53.536 52.037 -0.133 0.000 0.613 54 A CB -1.091 17.845 19.000 -0.106 0.000 0.829 54 A HN 0.238 nan 8.150 nan 0.000 0.442 55 V N -0.608 119.210 119.914 -0.160 0.000 2.515 55 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 55 V C 2.595 178.576 176.094 -0.189 0.000 1.058 55 V CA 2.740 64.942 62.300 -0.164 0.000 1.064 55 V CB -0.531 31.238 31.823 -0.090 0.000 0.675 55 V HN 0.642 nan 8.190 nan 0.000 0.461 56 T N -0.978 113.442 114.554 -0.223 0.000 2.867 56 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 56 T C 1.773 176.357 174.700 -0.192 0.000 1.057 56 T CA 1.799 63.761 62.100 -0.231 0.000 1.136 56 T CB -0.039 68.587 68.868 -0.403 0.000 0.874 56 T HN 0.659 nan 8.240 nan 0.000 0.466 57 Q N -0.267 119.424 119.800 -0.183 0.000 2.212 57 Q HA 0.099 4.439 4.340 -0.000 0.000 0.199 57 Q C 2.201 178.119 176.000 -0.137 0.000 0.950 57 Q CA 0.564 56.280 55.803 -0.144 0.000 0.863 57 Q CB -0.136 28.531 28.738 -0.119 0.000 0.944 57 Q HN 0.342 nan 8.270 nan 0.000 0.465 58 L N 0.843 121.971 121.223 -0.158 0.000 1.994 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 58 L C 1.929 178.698 176.870 -0.169 0.000 1.071 58 L CA 1.667 56.405 54.840 -0.170 0.000 0.745 58 L CB -0.421 41.494 42.059 -0.240 0.000 0.892 58 L HN 0.107 nan 8.230 nan 0.000 0.431 59 I N 0.210 120.667 120.570 -0.188 0.000 2.286 59 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 59 I C 2.514 178.556 176.117 -0.124 0.000 1.115 59 I CA 1.463 62.668 61.300 -0.160 0.000 1.392 59 I CB -1.470 36.439 38.000 -0.152 0.000 1.065 59 I HN 0.352 nan 8.210 nan 0.000 0.418 60 G N -1.063 107.661 108.800 -0.126 0.000 2.446 60 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 60 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 60 G C 1.844 176.690 174.900 -0.089 0.000 1.168 60 G CA 1.152 46.183 45.100 -0.115 0.000 0.771 60 G HN 0.430 nan 8.290 nan 0.000 0.551 61 S N 0.760 116.408 115.700 -0.088 0.000 2.359 61 S HA -0.168 4.302 4.470 -0.000 0.000 0.224 61 S C 2.341 176.913 174.600 -0.046 0.000 1.035 61 S CA 1.749 59.910 58.200 -0.064 0.000 1.018 61 S CB -0.419 62.742 63.200 -0.066 0.000 0.876 61 S HN 0.412 nan 8.310 nan 0.000 0.448 62 N N 1.284 119.947 118.700 -0.061 0.000 2.223 62 N HA -0.020 4.720 4.740 -0.000 0.000 0.185 62 N C 1.743 177.244 175.510 -0.016 0.000 1.016 62 N CA 1.037 54.060 53.050 -0.044 0.000 0.863 62 N CB -0.430 38.013 38.487 -0.075 0.000 0.983 62 N HN 0.380 nan 8.380 nan 0.000 0.429 63 I N 1.710 122.257 120.570 -0.038 0.000 2.226 63 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 63 I C 2.419 178.561 176.117 0.043 0.000 1.100 63 I CA 1.009 62.301 61.300 -0.013 0.000 1.374 63 I CB -0.914 37.058 38.000 -0.047 0.000 1.057 63 I HN 0.282 nan 8.210 nan 0.000 0.413 64 E N 1.084 121.291 120.200 0.012 0.000 2.051 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 64 E C 2.443 179.071 176.600 0.048 0.000 0.991 64 E CA 1.144 57.556 56.400 0.021 0.000 0.799 64 E CB -0.042 29.655 29.700 -0.005 0.000 0.748 64 E HN 0.418 nan 8.360 nan 0.000 0.449 65 L N 0.445 121.696 121.223 0.048 0.000 2.046 65 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 65 L C 2.919 179.854 176.870 0.109 0.000 1.077 65 L CA 1.444 56.323 54.840 0.066 0.000 0.747 65 L CB -0.793 41.293 42.059 0.045 0.000 0.896 65 L HN 0.396 nan 8.230 nan 0.000 0.432 66 H N -0.692 118.382 119.070 0.006 0.000 2.387 66 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 66 H C 2.451 177.817 175.328 0.064 0.000 1.090 66 H CA 1.730 57.782 56.048 0.007 0.000 1.332 66 H CB 0.369 30.108 29.762 -0.038 0.000 1.386 66 H HN 0.243 nan 8.280 nan 0.000 0.516 67 S N -0.068 115.706 115.700 0.124 0.000 2.356 67 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 67 S C 2.228 176.847 174.600 0.032 0.000 1.032 67 S CA 0.931 59.174 58.200 0.072 0.000 1.005 67 S CB -0.201 63.044 63.200 0.075 0.000 0.867 67 S HN 0.255 nan 8.310 nan 0.000 0.449 68 L N 0.630 121.881 121.223 0.045 0.000 2.083 68 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 68 L C 2.177 179.064 176.870 0.028 0.000 1.083 68 L CA 1.743 56.601 54.840 0.031 0.000 0.752 68 L CB -1.707 40.374 42.059 0.036 0.000 0.899 68 L HN 0.507 nan 8.230 nan 0.000 0.433 69 Y N 0.661 120.907 120.300 -0.089 0.000 2.293 69 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 69 Y C 2.481 178.295 175.900 -0.144 0.000 1.137 69 Y CA 1.826 59.858 58.100 -0.112 0.000 1.202 69 Y CB -0.081 38.301 38.460 -0.130 0.000 0.990 69 Y HN 0.352 nan 8.280 nan 0.000 0.537 70 T N -4.524 110.049 114.554 0.031 0.000 3.069 70 T HA 0.158 4.508 4.350 -0.000 0.000 0.252 70 T C 0.851 175.532 174.700 -0.032 0.000 1.053 70 T CA 0.454 62.539 62.100 -0.025 0.000 0.964 70 T CB -0.395 68.394 68.868 -0.132 0.000 1.005 70 T HN 0.170 nan 8.240 nan 0.000 0.532 71 S N 0.930 116.613 115.700 -0.028 0.000 3.533 71 S HA -0.162 4.308 4.470 -0.000 0.000 0.347 71 S C 0.144 174.745 174.600 0.001 0.000 1.101 71 S CA 0.552 58.742 58.200 -0.017 0.000 1.009 71 S CB -1.321 61.861 63.200 -0.030 0.000 0.916 71 S HN 0.761 nan 8.310 nan 0.000 0.496 72 R N 0.275 120.782 120.500 0.012 0.000 2.854 72 R HA 0.437 4.777 4.340 -0.000 0.000 0.271 72 R C -0.521 175.809 176.300 0.050 0.000 0.994 72 R CA -1.055 55.065 56.100 0.032 0.000 0.945 72 R CB 0.852 31.176 30.300 0.040 0.000 1.194 72 R HN 0.094 nan 8.270 nan 0.000 0.476 73 E N 2.099 122.332 120.200 0.055 0.000 2.373 73 E HA 0.155 4.505 4.350 -0.000 0.000 0.267 73 E C -2.164 174.482 176.600 0.076 0.000 1.032 73 E CA -1.686 54.752 56.400 0.063 0.000 0.889 73 E CB 0.419 30.157 29.700 0.063 0.000 0.984 73 E HN 0.242 nan 8.360 nan 0.000 0.425 74 P HA 0.137 nan 4.420 nan 0.000 0.271 74 P C -0.408 176.927 177.300 0.059 0.000 1.218 74 P CA 0.092 63.238 63.100 0.076 0.000 0.780 74 P CB 0.639 32.372 31.700 0.054 0.000 0.901 75 R N 1.398 121.918 120.500 0.033 0.000 2.532 75 R HA 0.273 4.613 4.340 -0.000 0.000 0.295 75 R C 1.059 177.342 176.300 -0.028 0.000 0.968 75 R CA -0.836 55.266 56.100 0.004 0.000 0.916 75 R CB 1.093 31.382 30.300 -0.018 0.000 1.124 75 R HN 0.176 nan 8.270 nan 0.000 0.463 76 V N 2.345 122.243 119.914 -0.027 0.000 2.392 76 V HA -0.232 3.887 4.120 -0.000 0.000 0.249 76 V C 2.245 178.320 176.094 -0.031 0.000 1.059 76 V CA 2.108 64.424 62.300 0.027 0.000 1.051 76 V CB -0.540 31.359 31.823 0.126 0.000 0.658 76 V HN 0.766 nan 8.190 nan 0.000 0.455 77 V N -2.492 117.337 119.914 -0.141 0.000 2.913 77 V HA -0.141 3.979 4.120 -0.000 0.000 0.260 77 V C 2.125 178.102 176.094 -0.195 0.000 1.098 77 V CA 2.024 64.191 62.300 -0.223 0.000 1.121 77 V CB -0.780 30.919 31.823 -0.206 0.000 0.714 77 V HN 0.470 nan 8.190 nan 0.000 0.487 78 S N 1.019 116.629 115.700 -0.150 0.000 2.388 78 S HA 0.184 4.654 4.470 -0.000 0.000 0.223 78 S C 2.285 176.789 174.600 -0.160 0.000 1.034 78 S CA 1.200 59.295 58.200 -0.175 0.000 0.963 78 S CB -0.344 62.732 63.200 -0.205 0.000 0.827 78 S HN 0.822 nan 8.310 nan 0.000 0.481 79 A N 1.370 124.121 122.820 -0.115 0.000 1.933 79 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 79 A C 2.092 179.619 177.584 -0.096 0.000 1.175 79 A CA 1.220 53.203 52.037 -0.090 0.000 0.628 79 A CB -0.630 18.346 19.000 -0.041 0.000 0.814 79 A HN 0.408 nan 8.150 nan 0.000 0.444 80 L N -0.857 120.288 121.223 -0.129 0.000 2.056 80 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 80 L C 2.464 179.228 176.870 -0.177 0.000 1.078 80 L CA 2.483 57.212 54.840 -0.185 0.000 0.749 80 L CB -0.535 41.281 42.059 -0.405 0.000 0.901 80 L HN 0.448 nan 8.230 nan 0.000 0.433 81 Q N -1.077 118.613 119.800 -0.184 0.000 2.083 81 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 81 Q C 2.126 178.063 176.000 -0.105 0.000 0.969 81 Q CA 1.943 57.655 55.803 -0.153 0.000 0.838 81 Q CB -0.136 28.508 28.738 -0.158 0.000 0.900 81 Q HN 0.527 nan 8.270 nan 0.000 0.436 82 M N -0.745 118.790 119.600 -0.109 0.000 2.132 82 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 82 M C 1.940 178.222 176.300 -0.030 0.000 1.065 82 M CA 1.223 56.475 55.300 -0.080 0.000 1.122 82 M CB -0.271 32.259 32.600 -0.118 0.000 1.365 82 M HN 0.212 nan 8.290 nan 0.000 0.411 83 L N 0.572 121.770 121.223 -0.042 0.000 1.994 83 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 83 L C 2.607 179.508 176.870 0.051 0.000 1.071 83 L CA 1.703 56.542 54.840 -0.002 0.000 0.745 83 L CB -0.736 41.308 42.059 -0.024 0.000 0.892 83 L HN 0.340 nan 8.230 nan 0.000 0.431 84 K N -0.171 120.234 120.400 0.009 0.000 2.148 84 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 84 K C 1.881 178.530 176.600 0.082 0.000 1.050 84 K CA 1.373 57.679 56.287 0.031 0.000 0.942 84 K CB -0.263 32.218 32.500 -0.032 0.000 0.724 84 K HN 0.349 nan 8.250 nan 0.000 0.446 85 Q N -0.482 119.353 119.800 0.059 0.000 2.245 85 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 85 Q C 1.846 177.951 176.000 0.175 0.000 0.955 85 Q CA 1.343 57.199 55.803 0.088 0.000 0.870 85 Q CB -0.151 28.600 28.738 0.022 0.000 0.945 85 Q HN 0.568 nan 8.270 nan 0.000 0.461 86 H N 0.971 120.087 119.070 0.076 0.000 2.307 86 H HA -0.003 4.553 4.556 -0.000 0.000 0.303 86 H C 1.854 177.292 175.328 0.184 0.000 1.073 86 H CA 1.325 57.446 56.048 0.123 0.000 1.338 86 H CB -0.077 29.727 29.762 0.070 0.000 1.389 86 H HN 0.068 nan 8.280 nan 0.000 0.503 87 L N -0.786 120.522 121.223 0.142 0.000 2.042 87 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 87 L C 2.231 179.116 176.870 0.026 0.000 1.076 87 L CA 1.359 56.224 54.840 0.041 0.000 0.749 87 L CB -0.536 41.536 42.059 0.021 0.000 0.893 87 L HN 0.287 nan 8.230 nan 0.000 0.432 88 F N 1.067 120.997 119.950 -0.035 0.000 2.134 88 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 88 F C 2.626 178.379 175.800 -0.078 0.000 1.097 88 F CA 1.762 59.737 58.000 -0.042 0.000 1.264 88 F CB -0.151 38.830 39.000 -0.031 0.000 1.001 88 F HN -0.107 nan 8.300 nan 0.000 0.479 89 K N -0.763 119.624 120.400 -0.021 0.000 2.103 89 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 89 K C 1.268 177.599 176.600 -0.447 0.000 1.048 89 K CA 1.722 57.879 56.287 -0.217 0.000 0.930 89 K CB -0.498 31.875 32.500 -0.211 0.000 0.716 89 K HN 0.367 nan 8.250 nan 0.000 0.444 90 Y N 2.248 122.391 120.300 -0.262 0.000 2.496 90 Y HA 0.062 4.612 4.550 -0.000 0.000 0.313 90 Y C 0.196 175.967 175.900 -0.214 0.000 1.184 90 Y CA -0.320 57.655 58.100 -0.209 0.000 1.275 90 Y CB -0.178 38.142 38.460 -0.233 0.000 1.103 90 Y HN 0.107 nan 8.280 nan 0.000 0.513 94 H N 0.455 119.414 119.070 -0.186 0.000 2.518 94 H HA 0.155 4.711 4.556 -0.000 0.000 0.289 94 H C 0.761 176.015 175.328 -0.124 0.000 1.051 94 H CA 0.629 56.616 56.048 -0.103 0.000 1.280 94 H CB 0.534 30.278 29.762 -0.031 0.000 1.380 94 H HN 0.266 nan 8.280 nan 0.000 0.566 95 I N 1.716 122.230 120.570 -0.094 0.000 2.282 95 I HA 0.097 4.267 4.170 -0.000 0.000 0.290 95 I C 0.870 176.884 176.117 -0.171 0.000 1.090 95 I CA -0.410 60.801 61.300 -0.148 0.000 1.231 95 I CB 1.247 39.120 38.000 -0.212 0.000 1.434 95 I HN 0.021 nan 8.210 nan 0.000 0.487 96 G N 5.968 114.699 108.800 -0.115 0.000 3.090 96 G HA2 0.345 4.305 3.960 -0.000 0.000 0.259 96 G HA3 0.345 4.305 3.960 -0.000 0.000 0.259 96 G C 0.352 175.179 174.900 -0.123 0.000 0.797 96 G CA -0.199 44.841 45.100 -0.100 0.000 2.032 96 G HN 0.663 nan 8.290 nan 0.000 0.614 97 A N 1.258 123.904 122.820 -0.290 0.000 2.288 97 A HA 0.746 5.065 4.320 -0.000 0.000 0.320 97 A C -1.303 176.017 177.584 -0.440 0.000 1.217 97 A CA -0.669 51.239 52.037 -0.215 0.000 0.840 97 A CB 0.940 19.854 19.000 -0.143 0.000 1.179 97 A HN 0.441 nan 8.150 nan 0.000 0.504 98 Y N 2.543 122.837 120.300 -0.010 0.000 2.363 98 Y HA 0.523 5.073 4.550 -0.000 0.000 0.325 98 Y C -0.288 175.628 175.900 0.025 0.000 0.984 98 Y CA -0.314 57.772 58.100 -0.022 0.000 1.248 98 Y CB 1.499 39.901 38.460 -0.097 0.000 1.116 98 Y HN 0.557 nan 8.280 nan 0.000 0.470 99 L N 4.274 125.584 121.223 0.146 0.000 2.333 99 L HA 0.668 5.008 4.340 -0.000 0.000 0.269 99 L C -0.605 176.363 176.870 0.162 0.000 1.010 99 L CA -0.999 53.927 54.840 0.143 0.000 0.818 99 L CB 2.542 44.660 42.059 0.097 0.000 1.306 99 L HN 0.475 nan 8.230 nan 0.000 0.430 100 I N 2.615 123.280 120.570 0.158 0.000 2.437 100 I HA 0.268 4.438 4.170 -0.000 0.000 0.279 100 I C -0.690 175.526 176.117 0.164 0.000 1.028 100 I CA -0.537 60.856 61.300 0.155 0.000 1.142 100 I CB 1.994 40.073 38.000 0.132 0.000 1.266 100 I HN 0.249 nan 8.210 nan 0.000 0.461 101 V N 7.089 127.114 119.914 0.185 0.000 2.370 101 V HA 0.861 4.981 4.120 -0.000 0.000 0.279 101 V C 0.001 176.217 176.094 0.202 0.000 1.029 101 V CA 0.082 62.500 62.300 0.197 0.000 0.870 101 V CB 1.195 33.132 31.823 0.190 0.000 0.984 101 V HN 0.764 nan 8.190 nan 0.000 0.451 102 A N 4.804 127.731 122.820 0.177 0.000 2.437 102 A HA 1.103 5.423 4.320 -0.000 0.000 0.292 102 A C 0.096 177.785 177.584 0.176 0.000 1.173 102 A CA -0.231 51.886 52.037 0.133 0.000 0.785 102 A CB 1.870 20.928 19.000 0.096 0.000 1.351 102 A HN 2.230 nan 8.150 nan 0.000 0.431 103 G N -1.974 106.912 108.800 0.144 0.000 2.352 103 G HA2 0.599 4.559 3.960 -0.000 0.000 0.302 103 G HA3 0.599 4.559 3.960 -0.000 0.000 0.302 103 G C -1.144 173.847 174.900 0.152 0.000 1.370 103 G CA 0.162 45.365 45.100 0.171 0.000 0.918 103 G HN 2.100 nan 8.290 nan 0.000 0.610 104 V N -1.519 118.479 119.914 0.141 0.000 2.680 104 V HA 0.957 5.077 4.120 -0.000 0.000 0.309 104 V C 0.079 176.256 176.094 0.139 0.000 1.052 104 V CA 0.368 62.737 62.300 0.116 0.000 0.908 104 V CB 1.606 33.457 31.823 0.047 0.000 1.001 104 V HN 1.298 nan 8.190 nan 0.000 0.431 105 D N 1.372 121.866 120.400 0.156 0.000 2.614 105 D HA 0.074 4.714 4.640 -0.000 0.000 0.129 105 D C 1.447 177.816 176.300 0.115 0.000 1.441 105 D CA 1.236 55.314 54.000 0.130 0.000 1.519 105 D CB -0.549 40.328 40.800 0.129 0.000 1.929 105 D HN 1.232 nan 8.370 nan 0.000 0.204 106 T N -1.795 112.841 114.554 0.136 0.000 5.652 106 T HA 0.039 4.389 4.350 -0.000 0.000 0.220 106 T C 1.161 175.953 174.700 0.153 0.000 1.017 106 T CA 2.468 64.662 62.100 0.157 0.000 1.811 106 T CB -1.838 67.143 68.868 0.187 0.000 1.724 106 T HN 1.733 nan 8.240 nan 0.000 0.924 107 G N -0.321 108.541 108.800 0.103 0.000 2.306 107 G HA2 0.362 4.322 3.960 -0.000 0.000 0.262 107 G HA3 0.362 4.322 3.960 -0.000 0.000 0.262 107 G C -0.435 174.345 174.900 -0.200 0.000 1.263 107 G CA 0.006 45.064 45.100 -0.071 0.000 1.088 107 G HN 1.839 nan 8.290 nan 0.000 0.489 108 S N -0.147 115.305 115.700 -0.413 0.000 2.509 108 S HA 0.851 5.321 4.470 -0.000 0.000 0.297 108 S C -0.465 173.692 174.600 -0.740 0.000 1.118 108 S CA -0.480 57.486 58.200 -0.390 0.000 1.074 108 S CB 1.599 64.629 63.200 -0.282 0.000 1.038 108 S HN 0.943 nan 8.310 nan 0.000 0.498 109 H N 1.078 120.055 119.070 -0.155 0.000 2.865 109 H HA 0.676 5.232 4.556 -0.000 0.000 0.372 109 H C -1.516 173.545 175.328 -0.444 0.000 1.173 109 H CA -0.850 54.986 56.048 -0.353 0.000 1.147 109 H CB 1.860 31.447 29.762 -0.292 0.000 1.805 109 H HN 0.560 nan 8.280 nan 0.000 0.553 110 L N 2.394 123.219 121.223 -0.664 0.000 2.541 110 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 110 L C -1.977 174.508 176.870 -0.642 0.000 0.966 110 L CA -0.298 54.264 54.840 -0.463 0.000 0.871 110 L CB 0.693 42.601 42.059 -0.252 0.000 1.232 110 L HN 0.386 nan 8.230 nan 0.000 0.408 111 F N 1.400 121.363 119.950 0.022 0.000 2.640 111 F HA 0.851 5.378 4.527 -0.000 0.000 0.324 111 F C 0.151 175.967 175.800 0.027 0.000 1.077 111 F CA -0.574 57.428 58.000 0.003 0.000 0.965 111 F CB 2.378 41.379 39.000 0.002 0.000 1.351 111 F HN 0.440 nan 8.300 nan 0.000 0.487 112 S N 0.791 116.643 115.700 0.254 0.000 2.548 112 S HA 0.911 5.381 4.470 -0.000 0.000 0.286 112 S C -1.269 173.444 174.600 0.188 0.000 1.098 112 S CA -0.703 57.618 58.200 0.202 0.000 0.930 112 S CB 1.756 65.067 63.200 0.186 0.000 1.070 112 S HN 0.519 nan 8.310 nan 0.000 0.480 113 I N 2.038 122.738 120.570 0.218 0.000 2.533 113 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 113 I C -0.274 176.026 176.117 0.305 0.000 1.056 113 I CA -0.690 60.720 61.300 0.183 0.000 1.057 113 I CB 2.024 40.076 38.000 0.086 0.000 1.240 113 I HN 0.693 nan 8.210 nan 0.000 0.423 114 H N 2.856 121.958 119.070 0.053 0.000 2.525 114 H HA 0.341 4.897 4.556 -0.000 0.000 0.340 114 H C 0.890 176.092 175.328 -0.210 0.000 1.168 114 H CA -0.555 55.512 56.048 0.032 0.000 1.247 114 H CB 2.320 32.211 29.762 0.214 0.000 1.568 114 H HN 0.826 nan 8.280 nan 0.000 0.536 115 A N 1.613 124.076 122.820 -0.595 0.000 1.971 115 A HA -0.256 4.064 4.320 -0.000 0.000 0.222 115 A C 1.631 179.056 177.584 -0.265 0.000 1.182 115 A CA 1.682 53.382 52.037 -0.561 0.000 0.649 115 A CB -0.688 17.860 19.000 -0.753 0.000 0.818 115 A HN 0.762 nan 8.150 nan 0.000 0.458 116 H N -2.025 117.007 119.070 -0.062 0.000 2.547 116 H HA 0.161 4.717 4.556 -0.000 0.000 0.272 116 H C 1.762 177.139 175.328 0.082 0.000 0.989 116 H CA 1.027 57.062 56.048 -0.022 0.000 1.214 116 H CB 0.225 29.995 29.762 0.014 0.000 1.389 116 H HN 0.703 nan 8.280 nan 0.000 0.577 117 G N 0.924 109.837 108.800 0.188 0.000 2.205 117 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.180 117 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.180 117 G C 0.421 175.398 174.900 0.128 0.000 1.004 117 G CA 0.241 45.462 45.100 0.202 0.000 0.670 117 G HN 0.474 nan 8.290 nan 0.000 0.496 118 S N 0.520 116.285 115.700 0.107 0.000 2.592 118 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 118 S C 0.243 174.823 174.600 -0.034 0.000 1.326 118 S CA 0.714 58.916 58.200 0.004 0.000 1.024 118 S CB 1.847 65.022 63.200 -0.042 0.000 0.921 118 S HN 1.497 nan 8.310 nan 0.000 0.527 119 T N -0.893 113.621 114.554 -0.065 0.000 2.916 119 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 119 T C -1.514 173.156 174.700 -0.049 0.000 1.055 119 T CA -0.886 61.183 62.100 -0.052 0.000 1.009 119 T CB 1.773 70.582 68.868 -0.097 0.000 1.118 119 T HN 0.617 nan 8.240 nan 0.000 0.497 120 D N -0.108 120.301 120.400 0.015 0.000 2.581 120 D HA 0.587 5.227 4.640 -0.000 0.000 0.232 120 D C -1.320 175.065 176.300 0.142 0.000 1.143 120 D CA -0.383 53.633 54.000 0.027 0.000 0.881 120 D CB 2.796 43.583 40.800 -0.021 0.000 1.500 120 D HN 0.553 nan 8.370 nan 0.000 0.458 121 V N -0.123 119.837 119.914 0.076 0.000 2.656 121 V HA 0.933 5.053 4.120 -0.000 0.000 0.307 121 V C -0.466 175.531 176.094 -0.160 0.000 1.051 121 V CA 0.044 62.374 62.300 0.051 0.000 0.893 121 V CB 1.451 33.352 31.823 0.130 0.000 0.999 121 V HN 0.724 nan 8.190 nan 0.000 0.426 122 G N 3.959 112.580 108.800 -0.299 0.000 2.550 122 G HA2 0.354 4.314 3.960 -0.000 0.000 0.293 122 G HA3 0.354 4.314 3.960 -0.000 0.000 0.293 122 G C -1.054 173.541 174.900 -0.508 0.000 1.402 122 G CA -0.138 44.705 45.100 -0.429 0.000 0.784 122 G HN 0.659 nan 8.290 nan 0.000 0.482 123 Y N -0.585 119.566 120.300 -0.248 0.000 2.503 123 Y HA 0.294 4.844 4.550 -0.000 0.000 0.278 123 Y C 0.503 176.413 175.900 0.018 0.000 1.111 123 Y CA 0.586 58.658 58.100 -0.046 0.000 1.270 123 Y CB 0.487 39.025 38.460 0.129 0.000 1.063 123 Y HN 0.528 nan 8.280 nan 0.000 0.548 124 Y N -1.546 118.639 120.300 -0.191 0.000 2.441 124 Y HA 0.737 5.287 4.550 -0.000 0.000 0.334 124 Y C -1.770 174.061 175.900 -0.114 0.000 1.061 124 Y CA -2.451 55.560 58.100 -0.148 0.000 1.032 124 Y CB 0.633 38.915 38.460 -0.296 0.000 1.266 124 Y HN -0.216 nan 8.280 nan 0.000 0.441 125 L N 3.233 124.458 121.223 0.004 0.000 2.409 125 L HA 0.917 5.257 4.340 -0.000 0.000 0.255 125 L C -0.760 176.146 176.870 0.060 0.000 1.027 125 L CA -1.069 53.755 54.840 -0.025 0.000 0.834 125 L CB 2.824 44.867 42.059 -0.027 0.000 1.426 125 L HN 0.901 nan 8.230 nan 0.000 0.411 126 S N 0.758 116.490 115.700 0.053 0.000 2.537 126 S HA 0.884 5.354 4.470 -0.000 0.000 0.270 126 S C -1.344 173.285 174.600 0.049 0.000 1.142 126 S CA -0.778 57.459 58.200 0.062 0.000 0.870 126 S CB 1.946 65.185 63.200 0.067 0.000 1.112 126 S HN 0.545 nan 8.310 nan 0.000 0.466 127 L N 0.840 122.085 121.223 0.037 0.000 2.409 127 L HA 0.902 5.242 4.340 -0.000 0.000 0.255 127 L C 0.385 177.240 176.870 -0.025 0.000 1.027 127 L CA -0.150 54.690 54.840 -0.001 0.000 0.834 127 L CB 2.107 44.182 42.059 0.026 0.000 1.426 127 L HN 1.436 nan 8.230 nan 0.000 0.411 128 G N 0.143 108.889 108.800 -0.090 0.000 2.525 128 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.685 128 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.685 128 G C 0.341 175.192 174.900 -0.082 0.000 1.290 128 G CA -0.093 44.957 45.100 -0.084 0.000 0.915 128 G HN 0.872 nan 8.290 nan 0.000 0.548 129 S N -1.115 114.545 115.700 -0.067 0.000 2.447 129 S HA 0.150 4.620 4.470 -0.000 0.000 0.233 129 S C 2.239 176.821 174.600 -0.030 0.000 1.006 129 S CA 1.854 60.023 58.200 -0.052 0.000 0.957 129 S CB 0.037 63.213 63.200 -0.040 0.000 0.773 129 S HN 2.084 nan 8.310 nan 0.000 0.507 130 G N 0.714 109.501 108.800 -0.023 0.000 2.985 130 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 130 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 130 G C 1.198 176.098 174.900 0.000 0.000 1.165 130 G CA 0.396 45.490 45.100 -0.010 0.000 0.776 130 G HN 0.505 nan 8.290 nan 0.000 0.541 131 S N 0.215 115.910 115.700 -0.009 0.000 2.393 131 S HA -0.201 4.269 4.470 -0.000 0.000 0.234 131 S C 2.324 176.933 174.600 0.016 0.000 1.064 131 S CA 1.511 59.712 58.200 0.001 0.000 1.088 131 S CB -0.152 63.036 63.200 -0.021 0.000 0.939 131 S HN 0.211 nan 8.310 nan 0.000 0.448 132 L N 1.092 122.322 121.223 0.011 0.000 2.109 132 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 132 L C 2.672 179.560 176.870 0.029 0.000 1.086 132 L CA 1.561 56.413 54.840 0.020 0.000 0.760 132 L CB -1.129 40.938 42.059 0.013 0.000 0.910 132 L HN 0.369 nan 8.230 nan 0.000 0.437 133 A N -0.495 122.342 122.820 0.029 0.000 1.877 133 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 133 A C 2.509 180.121 177.584 0.047 0.000 1.186 133 A CA 1.755 53.816 52.037 0.041 0.000 0.620 133 A CB -0.957 18.069 19.000 0.045 0.000 0.822 133 A HN 0.362 nan 8.150 nan 0.000 0.443 134 A N -0.936 121.911 122.820 0.046 0.000 1.858 134 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 134 A C 2.197 179.823 177.584 0.069 0.000 1.190 134 A CA 2.412 54.484 52.037 0.058 0.000 0.617 134 A CB -0.555 18.478 19.000 0.055 0.000 0.827 134 A HN 0.563 nan 8.150 nan 0.000 0.443 135 M N 0.323 119.964 119.600 0.068 0.000 2.213 135 M HA -0.035 4.445 4.480 -0.000 0.000 0.263 135 M C 2.036 178.375 176.300 0.064 0.000 1.062 135 M CA 1.497 56.849 55.300 0.088 0.000 1.105 135 M CB -0.696 31.950 32.600 0.077 0.000 1.385 135 M HN 0.394 nan 8.290 nan 0.000 0.417 136 A N -1.144 121.698 122.820 0.038 0.000 1.933 136 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 136 A C 2.181 179.747 177.584 -0.031 0.000 1.175 136 A CA 1.893 53.937 52.037 0.011 0.000 0.628 136 A CB -1.119 17.889 19.000 0.013 0.000 0.814 136 A HN 0.363 nan 8.150 nan 0.000 0.444 137 V N 0.042 119.949 119.914 -0.012 0.000 2.358 137 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 137 V C 2.544 178.596 176.094 -0.070 0.000 1.047 137 V CA 1.803 64.072 62.300 -0.052 0.000 1.035 137 V CB -0.663 31.195 31.823 0.059 0.000 0.658 137 V HN 0.562 nan 8.190 nan 0.000 0.452 138 L N -0.568 120.659 121.223 0.008 0.000 2.027 138 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 138 L C 2.617 179.409 176.870 -0.130 0.000 1.074 138 L CA 1.322 56.151 54.840 -0.020 0.000 0.745 138 L CB -0.673 41.435 42.059 0.083 0.000 0.898 138 L HN 0.270 nan 8.230 nan 0.000 0.433 139 E N -0.190 119.981 120.200 -0.048 0.000 2.333 139 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 139 E C 2.191 178.755 176.600 -0.060 0.000 1.007 139 E CA 0.867 57.252 56.400 -0.025 0.000 0.845 139 E CB 0.043 29.771 29.700 0.047 0.000 0.766 139 E HN 0.378 nan 8.360 nan 0.000 0.507 140 S N -0.571 115.032 115.700 -0.160 0.000 2.492 140 S HA 0.018 4.488 4.470 -0.000 0.000 0.218 140 S C 1.094 175.530 174.600 -0.273 0.000 1.016 140 S CA 0.147 58.177 58.200 -0.284 0.000 0.916 140 S CB 0.239 63.128 63.200 -0.518 0.000 0.791 140 S HN 0.310 nan 8.310 nan 0.000 0.513 141 H N -2.296 116.787 119.070 0.022 0.000 3.360 141 H HA 0.237 4.793 4.556 -0.000 0.000 0.262 141 H C -0.242 175.086 175.328 0.001 0.000 1.149 141 H CA -0.869 55.185 56.048 0.009 0.000 1.181 141 H CB -0.152 29.617 29.762 0.011 0.000 1.564 141 H HN 0.369 nan 8.280 nan 0.000 0.565 142 W N 4.259 125.488 121.300 -0.118 0.000 2.170 142 W HA 0.336 4.996 4.660 -0.000 0.000 0.336 142 W C 0.004 176.438 176.519 -0.142 0.000 1.283 142 W CA 0.057 57.278 57.345 -0.208 0.000 1.224 142 W CB 0.647 29.758 29.460 -0.581 0.000 1.132 142 W HN 0.005 nan 8.180 nan 0.000 0.571 143 K N 3.562 123.331 120.400 -1.052 0.000 2.556 143 K HA 0.362 4.682 4.320 -0.000 0.000 0.274 143 K C -1.357 174.208 176.600 -1.725 0.000 0.966 143 K CA -1.127 54.554 56.287 -1.009 0.000 0.865 143 K CB 1.559 33.780 32.500 -0.464 0.000 1.444 143 K HN 0.557 nan 8.250 nan 0.000 0.433 144 Q N 0.903 120.004 119.800 -1.165 0.000 2.373 144 Q HA 0.054 4.394 4.340 -0.000 0.000 0.255 144 Q C -0.804 174.909 176.000 -0.478 0.000 0.980 144 Q CA 0.715 56.034 55.803 -0.806 0.000 0.882 144 Q CB 0.442 28.956 28.738 -0.374 0.000 1.249 144 Q HN 0.650 nan 8.270 nan 0.000 0.438 145 D N 1.837 122.048 120.400 -0.315 0.000 2.778 145 D HA -0.186 4.454 4.640 -0.000 0.000 0.246 145 D C -1.037 175.170 176.300 -0.154 0.000 1.107 145 D CA 0.579 54.479 54.000 -0.167 0.000 0.732 145 D CB -1.021 39.700 40.800 -0.131 0.000 1.055 145 D HN 0.422 nan 8.370 nan 0.000 0.429 146 L N 0.236 121.376 121.223 -0.138 0.000 2.439 146 L HA 0.370 4.710 4.340 -0.000 0.000 0.261 146 L C 1.734 178.608 176.870 0.006 0.000 1.153 146 L CA -0.275 54.504 54.840 -0.102 0.000 0.808 146 L CB 0.984 42.989 42.059 -0.092 0.000 1.126 146 L HN 0.131 nan 8.230 nan 0.000 0.460 147 T N -2.610 111.908 114.554 -0.061 0.000 2.912 147 T HA 0.201 4.551 4.350 -0.000 0.000 0.280 147 T C 0.883 175.391 174.700 -0.320 0.000 0.989 147 T CA -0.733 61.310 62.100 -0.095 0.000 0.995 147 T CB 1.426 70.231 68.868 -0.104 0.000 1.077 147 T HN 0.687 nan 8.240 nan 0.000 0.531 148 K N 0.370 120.397 120.400 -0.622 0.000 2.044 148 K HA -0.234 4.085 4.320 -0.000 0.000 0.210 148 K C 1.846 178.106 176.600 -0.566 0.000 1.049 148 K CA 2.104 57.695 56.287 -1.161 0.000 0.927 148 K CB -0.277 31.691 32.500 -0.886 0.000 0.713 148 K HN 0.683 nan 8.250 nan 0.000 0.443 149 E N 0.753 120.760 120.200 -0.321 0.000 2.110 149 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 149 E C 1.856 178.367 176.600 -0.148 0.000 0.988 149 E CA 1.572 57.858 56.400 -0.189 0.000 0.804 149 E CB 0.021 29.648 29.700 -0.122 0.000 0.745 149 E HN 0.451 nan 8.360 nan 0.000 0.458 150 E N 0.204 120.314 120.200 -0.149 0.000 2.072 150 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 150 E C 2.092 178.646 176.600 -0.078 0.000 0.985 150 E CA 0.878 57.216 56.400 -0.103 0.000 0.801 150 E CB -0.169 29.468 29.700 -0.105 0.000 0.750 150 E HN 0.265 nan 8.360 nan 0.000 0.452 151 A N 1.592 124.353 122.820 -0.098 0.000 1.883 151 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 151 A C 2.221 179.787 177.584 -0.030 0.000 1.186 151 A CA 1.215 53.249 52.037 -0.005 0.000 0.624 151 A CB -0.726 18.314 19.000 0.068 0.000 0.822 151 A HN 0.139 nan 8.150 nan 0.000 0.444 152 I N -0.777 119.717 120.570 -0.126 0.000 2.208 152 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 152 I C 2.606 178.681 176.117 -0.069 0.000 1.097 152 I CA 1.482 62.691 61.300 -0.153 0.000 1.363 152 I CB -0.305 37.550 38.000 -0.242 0.000 1.051 152 I HN 0.211 nan 8.210 nan 0.000 0.413 153 K N 0.918 121.302 120.400 -0.027 0.000 2.026 153 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 153 K C 2.123 178.750 176.600 0.045 0.000 1.048 153 K CA 1.541 57.843 56.287 0.025 0.000 0.929 153 K CB -0.623 31.876 32.500 -0.002 0.000 0.713 153 K HN 0.142 nan 8.250 nan 0.000 0.439 154 L N 0.990 122.239 121.223 0.044 0.000 1.994 154 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 154 L C 2.228 179.161 176.870 0.106 0.000 1.071 154 L CA 2.326 57.222 54.840 0.093 0.000 0.745 154 L CB -1.112 41.016 42.059 0.114 0.000 0.892 154 L HN 0.174 nan 8.230 nan 0.000 0.431 155 A N -1.690 121.181 122.820 0.085 0.000 1.883 155 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 155 A C 2.529 180.150 177.584 0.061 0.000 1.186 155 A CA 2.086 54.169 52.037 0.077 0.000 0.624 155 A CB -1.218 17.811 19.000 0.048 0.000 0.822 155 A HN 0.524 nan 8.150 nan 0.000 0.444 156 S N -0.533 115.197 115.700 0.049 0.000 2.368 156 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 156 S C 1.691 176.353 174.600 0.105 0.000 1.030 156 S CA 1.658 59.908 58.200 0.084 0.000 0.999 156 S CB -0.487 62.802 63.200 0.148 0.000 0.844 156 S HN 0.582 nan 8.310 nan 0.000 0.459 157 D N 1.184 121.653 120.400 0.114 0.000 2.144 157 D HA 0.033 4.673 4.640 -0.000 0.000 0.200 157 D C 2.147 178.523 176.300 0.128 0.000 0.978 157 D CA 1.179 55.261 54.000 0.136 0.000 0.833 157 D CB -0.562 40.327 40.800 0.148 0.000 0.961 157 D HN 0.437 nan 8.370 nan 0.000 0.470 158 A N 1.020 123.908 122.820 0.112 0.000 1.902 158 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 158 A C 2.126 179.747 177.584 0.062 0.000 1.181 158 A CA 0.888 52.981 52.037 0.095 0.000 0.623 158 A CB -0.494 18.565 19.000 0.099 0.000 0.818 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N 0.102 120.699 120.570 0.045 0.000 2.286 159 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 159 I C 2.541 178.624 176.117 -0.057 0.000 1.115 159 I CA 1.375 62.675 61.300 -0.000 0.000 1.392 159 I CB -1.618 36.382 38.000 -0.001 0.000 1.065 159 I HN 0.487 nan 8.210 nan 0.000 0.418 160 Q N 0.432 120.216 119.800 -0.026 0.000 2.124 160 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 160 Q C 2.424 178.404 176.000 -0.034 0.000 0.977 160 Q CA 1.679 57.418 55.803 -0.106 0.000 0.850 160 Q CB -0.169 28.660 28.738 0.151 0.000 0.901 160 Q HN 0.535 nan 8.270 nan 0.000 0.429 161 A N 1.021 123.899 122.820 0.098 0.000 1.940 161 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 161 A C 2.229 179.853 177.584 0.066 0.000 1.176 161 A CA 1.828 53.946 52.037 0.136 0.000 0.631 161 A CB -1.126 17.938 19.000 0.106 0.000 0.814 161 A HN 0.491 nan 8.150 nan 0.000 0.446 162 G N -0.172 108.625 108.800 -0.007 0.000 2.414 162 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.215 162 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.215 162 G C 1.521 176.361 174.900 -0.099 0.000 1.188 162 G CA 1.002 46.082 45.100 -0.034 0.000 0.783 162 G HN 0.437 nan 8.290 nan 0.000 0.537 163 I N -0.369 120.050 120.570 -0.252 0.000 2.113 163 I HA -0.263 3.906 4.170 -0.000 0.000 0.242 163 I C 2.649 178.567 176.117 -0.333 0.000 1.064 163 I CA 1.574 62.620 61.300 -0.425 0.000 1.320 163 I CB -0.249 37.269 38.000 -0.803 0.000 1.028 163 I HN 0.359 nan 8.210 nan 0.000 0.406 164 W N 0.305 121.619 121.300 0.023 0.000 2.418 164 W HA -0.095 4.565 4.660 -0.000 0.000 0.292 164 W C 2.188 178.717 176.519 0.017 0.000 1.213 164 W CA 0.525 57.882 57.345 0.019 0.000 1.283 164 W CB -0.488 28.985 29.460 0.020 0.000 1.119 164 W HN 0.103 nan 8.180 nan 0.000 0.542 165 N N -1.057 117.766 118.700 0.206 0.000 2.322 165 N HA -0.022 4.718 4.740 -0.000 0.000 0.181 165 N C -0.462 175.091 175.510 0.071 0.000 1.088 165 N CA 0.285 53.413 53.050 0.130 0.000 0.885 165 N CB 0.180 38.736 38.487 0.114 0.000 1.013 165 N HN -0.111 nan 8.380 nan 0.000 0.472 166 D N -0.022 120.403 120.400 0.042 0.000 2.256 166 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 166 D C 0.720 177.027 176.300 0.011 0.000 1.062 166 D CA -0.374 53.636 54.000 0.018 0.000 0.832 166 D CB 1.194 41.993 40.800 -0.001 0.000 1.135 166 D HN -0.094 nan 8.370 nan 0.000 0.484 167 L N 2.844 124.075 121.223 0.014 0.000 2.291 167 L HA 0.111 4.451 4.340 -0.000 0.000 0.214 167 L C 2.117 178.987 176.870 0.000 0.000 1.120 167 L CA 0.878 55.725 54.840 0.013 0.000 0.799 167 L CB -0.080 41.989 42.059 0.016 0.000 0.925 167 L HN 0.589 nan 8.230 nan 0.000 0.446 168 G N -1.135 107.661 108.800 -0.006 0.000 2.744 168 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.211 168 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.211 168 G C 0.465 175.354 174.900 -0.019 0.000 1.143 168 G CA 0.067 45.160 45.100 -0.011 0.000 0.788 168 G HN 0.267 nan 8.290 nan 0.000 0.534 169 S N -1.183 114.499 115.700 -0.030 0.000 2.536 169 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 169 S C 0.097 174.646 174.600 -0.085 0.000 1.083 169 S CA -0.087 58.081 58.200 -0.054 0.000 0.995 169 S CB 2.297 65.459 63.200 -0.064 0.000 1.058 169 S HN 0.645 nan 8.310 nan 0.000 0.488 170 G N 0.026 108.762 108.800 -0.108 0.000 2.428 170 G HA2 0.593 4.552 3.960 -0.000 0.000 0.304 170 G HA3 0.593 4.552 3.960 -0.000 0.000 0.304 170 G C -0.378 174.436 174.900 -0.145 0.000 1.303 170 G CA 0.197 45.207 45.100 -0.149 0.000 0.825 170 G HN 0.971 nan 8.290 nan 0.000 0.484 171 S N -1.033 114.582 115.700 -0.141 0.000 4.141 171 S HA -0.237 4.233 4.470 -0.000 0.000 0.622 171 S C 0.638 175.168 174.600 -0.116 0.000 1.894 171 S CA 1.537 59.679 58.200 -0.096 0.000 4.238 171 S CB -1.553 61.617 63.200 -0.050 0.000 0.205 171 S HN 1.115 nan 8.310 nan 0.000 0.486 172 N N 0.364 119.019 118.700 -0.075 0.000 2.518 172 N HA 0.647 5.387 4.740 -0.000 0.000 0.284 172 N C -1.348 174.133 175.510 -0.048 0.000 1.230 172 N CA -0.739 52.277 53.050 -0.056 0.000 0.941 172 N CB 1.136 39.608 38.487 -0.026 0.000 1.219 172 N HN 0.319 nan 8.380 nan 0.000 0.560 173 V N 0.836 120.744 119.914 -0.010 0.000 2.417 173 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 173 V C -0.925 175.200 176.094 0.051 0.000 1.024 173 V CA -0.599 61.716 62.300 0.025 0.000 0.861 173 V CB 1.338 33.208 31.823 0.078 0.000 0.985 173 V HN 0.597 nan 8.190 nan 0.000 0.436 174 D N 2.905 123.323 120.400 0.029 0.000 2.185 174 D HA 0.739 5.379 4.640 -0.000 0.000 0.247 174 D C -0.638 175.661 176.300 -0.002 0.000 1.027 174 D CA -0.037 53.970 54.000 0.012 0.000 0.861 174 D CB 2.311 43.142 40.800 0.051 0.000 1.202 174 D HN 0.288 nan 8.370 nan 0.000 0.453 175 V N 0.842 120.716 119.914 -0.067 0.000 3.007 175 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 175 V C -0.837 175.191 176.094 -0.110 0.000 1.120 175 V CA -0.792 61.434 62.300 -0.124 0.000 0.980 175 V CB 2.507 34.127 31.823 -0.337 0.000 1.033 175 V HN 0.750 nan 8.190 nan 0.000 0.429 176 C N 3.441 122.672 119.300 -0.116 0.000 2.607 176 C HA 0.770 5.230 4.460 -0.000 0.000 0.350 176 C C -0.932 173.952 174.990 -0.178 0.000 1.101 176 C CA -0.202 58.688 59.018 -0.214 0.000 1.282 176 C CB 0.598 28.115 27.740 -0.373 0.000 1.825 176 C HN 0.720 nan 8.230 nan 0.000 0.460 177 V N 7.498 127.310 119.914 -0.170 0.000 2.398 177 V HA 0.561 4.681 4.120 -0.000 0.000 0.286 177 V C -0.050 176.029 176.094 -0.025 0.000 1.026 177 V CA -0.226 62.049 62.300 -0.042 0.000 0.868 177 V CB 1.564 33.368 31.823 -0.031 0.000 0.982 177 V HN 0.904 nan 8.190 nan 0.000 0.443 178 M N 4.334 123.968 119.600 0.056 0.000 2.046 178 M HA 0.454 4.934 4.480 -0.000 0.000 0.309 178 M C -0.427 175.914 176.300 0.068 0.000 0.935 178 M CA -0.019 55.308 55.300 0.045 0.000 0.915 178 M CB 1.620 34.246 32.600 0.043 0.000 1.474 178 M HN 0.667 nan 8.290 nan 0.000 0.415 179 E N 2.562 122.824 120.200 0.104 0.000 2.204 179 E HA 0.327 4.677 4.350 -0.000 0.000 0.276 179 E C 0.758 177.382 176.600 0.039 0.000 0.974 179 E CA -0.586 55.879 56.400 0.109 0.000 0.815 179 E CB 1.234 31.064 29.700 0.218 0.000 1.119 179 E HN 0.616 nan 8.360 nan 0.000 0.393 180 I N 3.106 123.670 120.570 -0.010 0.000 2.147 180 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 180 I C 1.644 177.777 176.117 0.026 0.000 1.059 180 I CA 2.211 63.508 61.300 -0.005 0.000 1.320 180 I CB -1.017 36.969 38.000 -0.023 0.000 1.021 180 I HN 0.751 nan 8.210 nan 0.000 0.415 181 G N 0.366 109.189 108.800 0.038 0.000 3.159 181 G HA2 0.093 4.053 3.960 -0.000 0.000 0.232 181 G HA3 0.093 4.053 3.960 -0.000 0.000 0.232 181 G C 0.778 175.706 174.900 0.046 0.000 1.116 181 G CA -0.220 44.904 45.100 0.040 0.000 0.767 181 G HN 0.282 nan 8.290 nan 0.000 0.547 182 K N 0.106 120.539 120.400 0.054 0.000 2.354 182 K HA 0.412 4.732 4.320 -0.000 0.000 0.238 182 K C -1.244 175.392 176.600 0.060 0.000 1.068 182 K CA -0.970 55.349 56.287 0.054 0.000 0.925 182 K CB 0.898 33.430 32.500 0.055 0.000 1.286 182 K HN -0.178 nan 8.250 nan 0.000 0.500 183 D N 0.637 121.072 120.400 0.058 0.000 2.304 183 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 183 D C -0.517 175.819 176.300 0.059 0.000 1.089 183 D CA -0.033 54.008 54.000 0.069 0.000 0.910 183 D CB 1.118 41.959 40.800 0.068 0.000 1.199 183 D HN 0.539 nan 8.370 nan 0.000 0.426 184 A N 2.038 124.903 122.820 0.075 0.000 2.440 184 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 184 A C 0.090 177.640 177.584 -0.057 0.000 1.089 184 A CA -0.292 51.745 52.037 -0.000 0.000 0.779 184 A CB -0.021 18.998 19.000 0.032 0.000 1.022 184 A HN 0.567 nan 8.150 nan 0.000 0.492 185 E N 2.078 122.207 120.200 -0.118 0.000 2.155 185 E HA 0.388 4.738 4.350 -0.000 0.000 0.264 185 E C -1.488 175.008 176.600 -0.173 0.000 0.886 185 E CA -0.648 55.694 56.400 -0.098 0.000 0.752 185 E CB 1.139 30.811 29.700 -0.047 0.000 1.133 185 E HN 0.539 nan 8.360 nan 0.000 0.414 186 Y N 5.097 125.194 120.300 -0.339 0.000 2.404 186 Y HA 0.338 4.888 4.550 -0.000 0.000 0.344 186 Y C -1.194 174.612 175.900 -0.157 0.000 0.995 186 Y CA -0.797 57.070 58.100 -0.389 0.000 1.201 186 Y CB 0.336 38.545 38.460 -0.418 0.000 1.151 186 Y HN 0.598 nan 8.280 nan 0.000 0.517 190 N N 3.013 121.655 118.700 -0.097 0.000 2.780 190 N HA -0.248 4.492 4.740 -0.000 0.000 0.247 190 N C -0.049 175.458 175.510 -0.004 0.000 1.076 190 N CA 1.155 54.184 53.050 -0.035 0.000 0.688 190 N CB -1.737 36.724 38.487 -0.042 0.000 0.957 190 N HN 0.732 nan 8.380 nan 0.000 0.551 191 Y N -0.015 120.222 120.300 -0.106 0.000 2.315 191 Y HA 0.027 4.577 4.550 -0.000 0.000 0.288 191 Y C 0.477 176.346 175.900 -0.052 0.000 1.154 191 Y CA 1.344 59.393 58.100 -0.085 0.000 1.229 191 Y CB 0.326 38.737 38.460 -0.082 0.000 0.980 191 Y HN 0.330 nan 8.280 nan 0.000 0.540 192 L N 0.185 121.394 121.223 -0.024 0.000 2.422 192 L HA 0.345 4.685 4.340 -0.000 0.000 0.264 192 L C -0.605 176.246 176.870 -0.031 0.000 0.984 192 L CA -0.487 54.306 54.840 -0.077 0.000 0.819 192 L CB 2.377 44.438 42.059 0.003 0.000 1.330 192 L HN 0.014 nan 8.230 nan 0.000 0.410 193 T N -2.269 112.267 114.554 -0.030 0.000 3.542 193 T HA 0.280 4.630 4.350 -0.000 0.000 0.276 193 T C -1.929 172.786 174.700 0.025 0.000 1.412 193 T CA -0.959 61.135 62.100 -0.010 0.000 1.664 193 T CB 0.571 69.428 68.868 -0.017 0.000 0.863 193 T HN 0.418 nan 8.240 nan 0.000 0.661 194 P HA 0.177 nan 4.420 nan 0.000 0.249 194 P C -0.252 177.176 177.300 0.213 0.000 1.241 194 P CA 0.028 63.230 63.100 0.169 0.000 0.781 194 P CB 0.148 32.034 31.700 0.309 0.000 1.088 195 N N 0.306 119.074 118.700 0.114 0.000 2.644 195 N HA 0.140 4.879 4.740 -0.000 0.000 0.313 195 N C -0.605 174.946 175.510 0.067 0.000 1.863 195 N CA -0.221 52.897 53.050 0.114 0.000 0.918 195 N CB 1.522 40.050 38.487 0.068 0.000 1.320 195 N HN -0.068 nan 8.380 nan 0.000 0.490 196 V N 1.016 120.965 119.914 0.059 0.000 2.555 196 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 196 V C 1.230 177.348 176.094 0.041 0.000 1.044 196 V CA -0.504 61.819 62.300 0.038 0.000 1.026 196 V CB 1.255 33.095 31.823 0.028 0.000 0.981 196 V HN 0.200 nan 8.190 nan 0.000 0.480 197 R N 4.029 124.549 120.500 0.034 0.000 2.449 197 R HA 0.100 4.440 4.340 -0.000 0.000 0.296 197 R C 0.593 176.910 176.300 0.029 0.000 1.047 197 R CA -0.165 55.956 56.100 0.034 0.000 1.018 197 R CB 0.506 30.825 30.300 0.031 0.000 0.962 197 R HN 0.975 nan 8.270 nan 0.000 0.428 198 E N 2.412 122.629 120.200 0.029 0.000 2.438 198 E HA -0.069 4.281 4.350 -0.000 0.000 0.261 198 E C -0.398 176.215 176.600 0.023 0.000 1.103 198 E CA -0.324 56.090 56.400 0.023 0.000 0.959 198 E CB 0.582 30.295 29.700 0.021 0.000 0.958 198 E HN 0.490 nan 8.360 nan 0.000 0.447 199 E N 1.375 121.585 120.200 0.017 0.000 2.414 199 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 199 E C -0.449 176.164 176.600 0.022 0.000 1.000 199 E CA -0.179 56.230 56.400 0.016 0.000 0.914 199 E CB 0.649 30.352 29.700 0.007 0.000 0.948 199 E HN 0.284 nan 8.360 nan 0.000 0.444 200 K N 2.991 123.411 120.400 0.032 0.000 2.319 200 K HA -0.072 4.248 4.320 -0.000 0.000 0.265 200 K C 0.727 177.344 176.600 0.028 0.000 1.000 200 K CA -0.059 56.260 56.287 0.053 0.000 0.943 200 K CB 0.585 33.145 32.500 0.100 0.000 0.950 200 K HN 0.491 nan 8.250 nan 0.000 0.485 201 Q N 1.386 121.209 119.800 0.040 0.000 2.436 201 Q HA -0.043 4.297 4.340 -0.000 0.000 0.209 201 Q C -0.297 175.678 176.000 -0.042 0.000 0.965 201 Q CA 1.377 57.186 55.803 0.010 0.000 0.910 201 Q CB 0.214 28.971 28.738 0.031 0.000 0.980 201 Q HN 0.404 nan 8.270 nan 0.000 0.491 202 K N -1.921 118.428 120.400 -0.085 0.000 2.615 202 K HA 0.390 4.710 4.320 -0.000 0.000 0.291 202 K C -1.663 174.682 176.600 -0.424 0.000 1.017 202 K CA -0.571 55.547 56.287 -0.281 0.000 0.882 202 K CB 1.456 33.715 32.500 -0.401 0.000 1.522 202 K HN -0.108 nan 8.250 nan 0.000 0.412 203 S N 1.025 116.421 115.700 -0.507 0.000 2.454 203 S HA 0.442 4.912 4.470 -0.000 0.000 0.306 203 S C -0.790 173.408 174.600 -0.671 0.000 1.100 203 S CA -0.470 57.483 58.200 -0.412 0.000 1.087 203 S CB 0.445 63.514 63.200 -0.218 0.000 1.019 203 S HN 0.538 nan 8.310 nan 0.000 0.480 204 Y N 2.510 122.694 120.300 -0.193 0.000 2.625 204 Y HA 0.365 4.915 4.550 -0.000 0.000 0.285 204 Y C 0.950 176.509 175.900 -0.567 0.000 1.168 204 Y CA -0.418 57.459 58.100 -0.372 0.000 1.250 204 Y CB 0.112 38.379 38.460 -0.322 0.000 1.130 204 Y HN 0.538 nan 8.280 nan 0.000 0.526 205 K N 1.373 121.618 120.400 -0.259 0.000 2.419 205 K HA 0.080 4.400 4.320 -0.000 0.000 0.282 205 K C -0.846 175.631 176.600 -0.205 0.000 1.056 205 K CA -0.024 56.167 56.287 -0.161 0.000 1.035 205 K CB 0.073 32.531 32.500 -0.069 0.000 0.921 205 K HN 0.019 nan 8.250 nan 0.000 0.472 206 F N 5.593 125.569 119.950 0.044 0.000 2.382 206 F HA 0.242 4.769 4.527 -0.000 0.000 0.331 206 F C -1.256 174.557 175.800 0.021 0.000 1.121 206 F CA -1.885 56.136 58.000 0.036 0.000 1.183 206 F CB 0.221 39.245 39.000 0.039 0.000 1.207 206 F HN 0.505 nan 8.300 nan 0.000 0.555 207 P HA 0.192 nan 4.420 nan 0.000 0.281 207 P C -0.746 176.624 177.300 0.116 0.000 1.252 207 P CA -0.475 62.697 63.100 0.120 0.000 0.778 207 P CB 0.666 32.419 31.700 0.089 0.000 0.895 208 R N 1.439 121.987 120.500 0.081 0.000 2.638 208 R HA 0.259 4.599 4.340 -0.000 0.000 0.268 208 R C 1.377 177.701 176.300 0.040 0.000 1.006 208 R CA 1.044 57.178 56.100 0.058 0.000 1.088 208 R CB -0.479 29.847 30.300 0.042 0.000 0.950 208 R HN 0.887 nan 8.270 nan 0.000 0.419 209 G N 1.354 110.168 108.800 0.023 0.000 2.194 209 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 209 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 209 G C 0.949 175.849 174.900 0.000 0.000 0.987 209 G CA 0.410 45.516 45.100 0.010 0.000 0.635 209 G HN 0.604 nan 8.290 nan 0.000 0.520 210 T N 1.238 115.794 114.554 0.003 0.000 2.833 210 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 210 T C 1.399 176.055 174.700 -0.073 0.000 1.054 210 T CA 1.806 63.894 62.100 -0.019 0.000 1.135 210 T CB -0.128 68.732 68.868 -0.013 0.000 0.869 210 T HN 0.525 nan 8.240 nan 0.000 0.466 211 T N 2.466 116.964 114.554 -0.092 0.000 2.817 211 T HA 0.578 4.928 4.350 -0.000 0.000 0.293 211 T C 0.006 174.673 174.700 -0.057 0.000 0.964 211 T CA -0.689 61.351 62.100 -0.099 0.000 1.085 211 T CB 1.206 70.005 68.868 -0.116 0.000 0.921 211 T HN 0.236 nan 8.240 nan 0.000 0.502 212 A N 3.711 126.501 122.820 -0.050 0.000 2.396 212 A HA 0.527 4.847 4.320 -0.000 0.000 0.279 212 A C 0.072 177.639 177.584 -0.029 0.000 1.165 212 A CA -0.482 51.536 52.037 -0.032 0.000 0.824 212 A CB -0.041 18.942 19.000 -0.028 0.000 1.100 212 A HN 0.695 nan 8.150 nan 0.000 0.516 213 V N 4.791 124.691 119.914 -0.022 0.000 2.483 213 V HA 0.235 4.355 4.120 -0.000 0.000 0.295 213 V C 1.041 177.127 176.094 -0.013 0.000 1.035 213 V CA -0.264 62.025 62.300 -0.018 0.000 0.896 213 V CB 1.438 33.252 31.823 -0.015 0.000 0.986 213 V HN 0.957 nan 8.190 nan 0.000 0.447 214 L N 2.603 123.818 121.223 -0.012 0.000 2.200 214 L HA 0.322 4.662 4.340 -0.000 0.000 0.200 214 L C 0.954 177.820 176.870 -0.007 0.000 1.072 214 L CA 0.804 55.638 54.840 -0.009 0.000 0.787 214 L CB 0.205 42.258 42.059 -0.009 0.000 0.957 214 L HN 0.584 nan 8.230 nan 0.000 0.459 215 K N -0.083 120.313 120.400 -0.007 0.000 2.508 215 K HA 0.386 4.706 4.320 -0.000 0.000 0.260 215 K C -1.347 175.250 176.600 -0.005 0.000 0.949 215 K CA -0.570 55.714 56.287 -0.005 0.000 0.834 215 K CB 2.649 35.146 32.500 -0.005 0.000 1.365 215 K HN -0.130 nan 8.250 nan 0.000 0.437 216 E N 1.208 121.406 120.200 -0.003 0.000 2.383 216 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 216 E C -1.912 174.687 176.600 -0.001 0.000 0.918 216 E CA -0.664 55.734 56.400 -0.003 0.000 0.764 216 E CB 1.906 31.604 29.700 -0.002 0.000 1.252 216 E HN 0.738 nan 8.360 nan 0.000 0.449 217 S N 2.153 117.852 115.700 -0.001 0.000 2.627 217 S HA 0.452 4.922 4.470 -0.000 0.000 0.268 217 S C -1.054 173.546 174.600 0.001 0.000 1.130 217 S CA -0.911 57.289 58.200 0.000 0.000 0.819 217 S CB 0.344 63.544 63.200 -0.000 0.000 1.100 217 S HN 0.461 nan 8.310 nan 0.000 0.465 218 I N 1.593 122.164 120.570 0.001 0.000 2.428 218 I HA 0.481 4.651 4.170 -0.000 0.000 0.296 218 I C -0.530 175.588 176.117 0.002 0.000 0.985 218 I CA -1.081 60.220 61.300 0.002 0.000 1.260 218 I CB 1.775 39.777 38.000 0.002 0.000 1.389 218 I HN 0.500 nan 8.210 nan 0.000 0.484 219 V N 4.797 124.712 119.914 0.002 0.000 2.481 219 V HA 0.177 4.297 4.120 -0.000 0.000 0.286 219 V C 0.053 176.149 176.094 0.003 0.000 1.042 219 V CA -0.711 61.590 62.300 0.002 0.000 0.928 219 V CB 1.571 33.395 31.823 0.002 0.000 0.986 219 V HN 0.692 nan 8.190 nan 0.000 0.462 220 N N 2.998 121.700 118.700 0.002 0.000 2.420 220 N HA 0.316 5.056 4.740 -0.000 0.000 0.249 220 N C 0.249 175.760 175.510 0.003 0.000 1.033 220 N CA -0.253 52.798 53.050 0.002 0.000 0.944 220 N CB 0.952 39.440 38.487 0.002 0.000 1.113 220 N HN 0.520 nan 8.380 nan 0.000 0.502 221 I N 1.873 122.444 120.570 0.003 0.000 3.081 221 I HA 0.144 4.314 4.170 -0.000 0.000 0.274 221 I C 0.234 176.353 176.117 0.003 0.000 1.178 221 I CA 0.080 61.382 61.300 0.003 0.000 1.460 221 I CB -0.253 37.749 38.000 0.004 0.000 1.137 221 I HN 0.514 nan 8.210 nan 0.000 0.443 222 C N 2.627 121.929 119.300 0.003 0.000 2.629 222 C HA 0.218 4.678 4.460 -0.000 0.000 0.410 222 C C 0.755 175.746 174.990 0.003 0.000 1.339 222 C CA -1.079 57.941 59.018 0.003 0.000 1.810 222 C CB -1.233 26.509 27.740 0.003 0.000 2.549 222 C HN 0.499 nan 8.230 nan 0.000 0.589 223 D N 0.000 120.402 120.400 0.003 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683