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 1hl5_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.069 52.037 0.052 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 T N 1.342 115.933 114.554 0.062 0.000 2.581 2 T HA 0.121 4.471 4.350 -0.000 0.000 0.227 2 T C -0.131 174.629 174.700 0.099 0.000 1.023 2 T CA 1.465 63.606 62.100 0.068 0.000 1.158 2 T CB -0.753 68.147 68.868 0.054 0.000 1.013 2 T HN 0.505 nan 8.240 nan 0.000 0.462 3 K N 1.621 122.076 120.400 0.093 0.000 2.435 3 K HA 0.783 5.103 4.320 -0.000 0.000 0.251 3 K C -0.765 175.891 176.600 0.094 0.000 0.954 3 K CA -0.895 55.467 56.287 0.124 0.000 0.820 3 K CB 2.311 34.882 32.500 0.118 0.000 1.292 3 K HN 0.624 nan 8.250 nan 0.000 0.436 4 A N 0.976 123.877 122.820 0.135 0.000 2.594 4 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 4 A C -1.773 175.922 177.584 0.185 0.000 1.105 4 A CA -0.703 51.385 52.037 0.085 0.000 0.694 4 A CB 1.996 20.963 19.000 -0.056 0.000 1.291 4 A HN 0.405 nan 8.150 nan 0.000 0.410 5 V N -0.806 119.182 119.914 0.123 0.000 3.120 5 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 5 V C -1.520 174.645 176.094 0.118 0.000 1.238 5 V CA -0.246 62.133 62.300 0.132 0.000 1.008 5 V CB 1.825 33.660 31.823 0.020 0.000 1.064 5 V HN 1.824 nan 8.190 nan 0.000 0.434 6 C N 5.253 124.634 119.300 0.135 0.000 2.551 6 C HA 0.771 5.231 4.460 -0.000 0.000 0.332 6 C C -0.887 174.126 174.990 0.040 0.000 1.139 6 C CA -0.327 58.750 59.018 0.099 0.000 1.328 6 C CB 0.814 28.672 27.740 0.197 0.000 1.903 6 C HN 0.825 nan 8.230 nan 0.000 0.459 7 V N 7.528 127.450 119.914 0.013 0.000 2.350 7 V HA 0.388 4.508 4.120 -0.000 0.000 0.276 7 V C -0.159 175.933 176.094 -0.003 0.000 1.028 7 V CA -0.414 61.884 62.300 -0.003 0.000 0.860 7 V CB 1.085 32.902 31.823 -0.011 0.000 0.990 7 V HN 0.665 nan 8.190 nan 0.000 0.453 8 L N 5.815 127.037 121.223 -0.002 0.000 2.292 8 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 8 L C 0.086 176.945 176.870 -0.020 0.000 1.065 8 L CA 0.032 54.868 54.840 -0.007 0.000 0.806 8 L CB 1.025 43.089 42.059 0.008 0.000 1.175 8 L HN 0.663 nan 8.230 nan 0.000 0.431 9 K N 1.202 121.586 120.400 -0.026 0.000 2.536 9 K HA 0.810 5.130 4.320 -0.000 0.000 0.269 9 K C -0.321 176.259 176.600 -0.034 0.000 0.965 9 K CA -0.751 55.519 56.287 -0.028 0.000 0.860 9 K CB 3.005 35.491 32.500 -0.023 0.000 1.423 9 K HN 0.765 nan 8.250 nan 0.000 0.438 10 G N -0.183 108.598 108.800 -0.032 0.000 2.846 10 G HA2 0.148 4.108 3.960 -0.000 0.000 0.299 10 G HA3 0.148 4.108 3.960 -0.000 0.000 0.299 10 G C -0.674 174.211 174.900 -0.024 0.000 1.242 10 G CA -0.356 44.724 45.100 -0.033 0.000 0.800 10 G HN 0.484 nan 8.290 nan 0.000 0.538 11 D N -0.299 120.088 120.400 -0.021 0.000 2.289 11 D HA 0.157 4.797 4.640 -0.000 0.000 0.207 11 D C 1.535 177.827 176.300 -0.012 0.000 0.966 11 D CA 1.129 55.120 54.000 -0.014 0.000 0.868 11 D CB 0.376 41.170 40.800 -0.010 0.000 0.943 11 D HN 0.427 nan 8.370 nan 0.000 0.514 12 G N 0.708 109.500 108.800 -0.015 0.000 2.890 12 G HA2 0.301 4.261 3.960 -0.000 0.000 0.189 12 G HA3 0.301 4.261 3.960 -0.000 0.000 0.189 12 G C -1.684 173.205 174.900 -0.017 0.000 1.342 12 G CA -0.488 44.605 45.100 -0.013 0.000 1.026 12 G HN -0.079 nan 8.290 nan 0.000 0.579 13 P HA 0.140 nan 4.420 nan 0.000 0.249 13 P C 0.055 177.335 177.300 -0.032 0.000 1.229 13 P CA 0.024 63.111 63.100 -0.022 0.000 0.788 13 P CB 0.265 31.954 31.700 -0.018 0.000 1.072 14 V N 2.722 122.613 119.914 -0.040 0.000 2.488 14 V HA 0.182 4.302 4.120 -0.000 0.000 0.277 14 V C 0.486 176.552 176.094 -0.046 0.000 1.046 14 V CA 0.198 62.465 62.300 -0.055 0.000 0.986 14 V CB 0.315 32.095 31.823 -0.072 0.000 0.989 14 V HN 0.304 nan 8.190 nan 0.000 0.475 15 Q N 4.030 123.803 119.800 -0.046 0.000 2.472 15 Q HA 0.835 5.175 4.340 -0.000 0.000 0.281 15 Q C -0.577 175.400 176.000 -0.037 0.000 0.997 15 Q CA -0.786 54.996 55.803 -0.036 0.000 0.828 15 Q CB 2.656 31.376 28.738 -0.030 0.000 1.443 15 Q HN 0.790 nan 8.270 nan 0.000 0.390 16 G N 0.707 109.489 108.800 -0.030 0.000 2.488 16 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 16 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 16 G C -1.748 173.133 174.900 -0.033 0.000 1.339 16 G CA -0.800 44.279 45.100 -0.035 0.000 0.803 16 G HN 0.552 nan 8.290 nan 0.000 0.482 17 I N 0.784 121.322 120.570 -0.053 0.000 2.534 17 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 17 I C -1.062 174.977 176.117 -0.130 0.000 1.077 17 I CA -0.743 60.513 61.300 -0.073 0.000 1.051 17 I CB 1.985 39.935 38.000 -0.084 0.000 1.234 17 I HN 0.172 nan 8.210 nan 0.000 0.425 18 I N 5.104 125.597 120.570 -0.129 0.000 2.436 18 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 18 I C -0.388 175.488 176.117 -0.402 0.000 1.010 18 I CA -0.647 60.496 61.300 -0.262 0.000 1.098 18 I CB 1.742 39.676 38.000 -0.110 0.000 1.266 18 I HN 0.576 nan 8.210 nan 0.000 0.434 19 N N 5.595 123.817 118.700 -0.796 0.000 2.466 19 N HA 0.694 5.434 4.740 -0.000 0.000 0.294 19 N C -1.347 173.644 175.510 -0.865 0.000 1.129 19 N CA -0.326 52.204 53.050 -0.866 0.000 0.931 19 N CB 1.463 38.941 38.487 -1.682 0.000 1.193 19 N HN 0.232 nan 8.380 nan 0.000 0.500 20 F N -0.017 119.811 119.950 -0.204 0.000 2.547 20 F HA 0.416 4.943 4.527 0.000 0.000 0.316 20 F C -0.083 175.824 175.800 0.177 0.000 1.121 20 F CA -0.724 57.312 58.000 0.059 0.000 0.911 20 F CB 2.010 41.033 39.000 0.038 0.000 1.179 20 F HN 0.357 nan 8.300 nan 0.000 0.443 21 E N 2.282 122.760 120.200 0.463 0.000 2.263 21 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 21 E C -1.652 175.093 176.600 0.242 0.000 0.884 21 E CA -0.670 55.940 56.400 0.350 0.000 0.766 21 E CB 1.838 31.780 29.700 0.404 0.000 1.196 21 E HN 0.723 nan 8.360 nan 0.000 0.416 22 Q N 4.377 124.282 119.800 0.175 0.000 2.508 22 Q HA 0.225 4.565 4.340 -0.000 0.000 0.247 22 Q C 0.256 176.312 176.000 0.093 0.000 1.047 22 Q CA -0.240 55.639 55.803 0.127 0.000 0.783 22 Q CB 0.856 29.661 28.738 0.112 0.000 1.172 22 Q HN 0.532 nan 8.270 nan 0.000 0.515 23 K N 1.184 121.630 120.400 0.077 0.000 2.160 23 K HA -0.206 4.114 4.320 -0.000 0.000 0.206 23 K C 0.540 177.165 176.600 0.043 0.000 1.047 23 K CA 1.339 57.657 56.287 0.053 0.000 0.930 23 K CB 0.419 32.938 32.500 0.032 0.000 0.720 23 K HN 0.419 nan 8.250 nan 0.000 0.450 24 E N -1.701 118.525 120.200 0.043 0.000 4.092 24 E HA 0.132 4.482 4.350 -0.000 0.000 0.295 24 E C 1.279 177.900 176.600 0.035 0.000 0.821 24 E CA 0.448 56.868 56.400 0.033 0.000 1.543 24 E CB 0.414 30.130 29.700 0.026 0.000 2.143 24 E HN 0.012 nan 8.360 nan 0.000 0.465 25 S N -0.827 114.891 115.700 0.030 0.000 2.942 25 S HA 0.258 4.728 4.470 -0.000 0.000 0.220 25 S C 0.706 175.324 174.600 0.029 0.000 0.945 25 S CA -0.191 58.025 58.200 0.027 0.000 0.851 25 S CB 0.057 63.267 63.200 0.018 0.000 0.820 25 S HN 0.234 nan 8.310 nan 0.000 0.624 26 N N 1.980 120.695 118.700 0.024 0.000 2.497 26 N HA 0.332 5.072 4.740 -0.000 0.000 0.284 26 N C 0.241 175.769 175.510 0.031 0.000 1.459 26 N CA 0.094 53.159 53.050 0.025 0.000 0.899 26 N CB 1.352 39.841 38.487 0.005 0.000 1.316 26 N HN 0.518 nan 8.380 nan 0.000 0.500 27 G N 1.360 110.183 108.800 0.039 0.000 2.494 27 G HA2 0.343 4.303 3.960 -0.000 0.000 0.270 27 G HA3 0.343 4.303 3.960 -0.000 0.000 0.270 27 G C -2.473 172.461 174.900 0.058 0.000 1.423 27 G CA -0.600 44.525 45.100 0.041 0.000 1.055 27 G HN -0.032 nan 8.290 nan 0.000 0.536 28 P HA 0.318 nan 4.420 nan 0.000 0.272 28 P C -0.697 176.664 177.300 0.102 0.000 1.240 28 P CA -0.374 62.771 63.100 0.076 0.000 0.791 28 P CB 0.948 32.685 31.700 0.061 0.000 0.978 29 V N 1.573 121.568 119.914 0.134 0.000 2.448 29 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 29 V C 0.290 176.499 176.094 0.192 0.000 1.025 29 V CA -0.633 61.778 62.300 0.185 0.000 0.859 29 V CB 1.334 33.302 31.823 0.241 0.000 0.988 29 V HN 0.392 nan 8.190 nan 0.000 0.431 30 K N 2.854 123.377 120.400 0.206 0.000 2.258 30 K HA 0.569 4.889 4.320 -0.000 0.000 0.284 30 K C -0.782 176.018 176.600 0.333 0.000 1.051 30 K CA -0.205 56.208 56.287 0.210 0.000 0.923 30 K CB 1.772 34.341 32.500 0.115 0.000 1.046 30 K HN 0.509 nan 8.250 nan 0.000 0.474 31 V N 5.757 125.821 119.914 0.249 0.000 2.487 31 V HA 0.742 4.862 4.120 -0.000 0.000 0.298 31 V C -1.847 174.369 176.094 0.203 0.000 1.028 31 V CA -0.393 61.938 62.300 0.052 0.000 0.860 31 V CB 0.547 32.280 31.823 -0.150 0.000 0.991 31 V HN 0.910 nan 8.190 nan 0.000 0.427 32 W N 5.106 126.279 121.300 -0.211 0.000 3.146 32 W HA 0.935 5.595 4.660 -0.000 0.000 0.319 32 W C -0.517 175.929 176.519 -0.123 0.000 1.258 32 W CA -0.060 57.205 57.345 -0.134 0.000 1.189 32 W CB 0.670 30.078 29.460 -0.086 0.000 1.412 32 W HN 1.252 nan 8.180 nan 0.000 0.567 33 G N 0.728 109.470 108.800 -0.097 0.000 2.368 33 G HA2 0.504 4.464 3.960 -0.000 0.000 0.269 33 G HA3 0.504 4.464 3.960 -0.000 0.000 0.269 33 G C -1.288 173.566 174.900 -0.077 0.000 1.291 33 G CA -0.154 44.837 45.100 -0.181 0.000 0.903 33 G HN 1.750 nan 8.290 nan 0.000 0.483 34 S N -1.068 114.579 115.700 -0.088 0.000 2.541 34 S HA 0.805 5.275 4.470 -0.000 0.000 0.271 34 S C -1.204 173.351 174.600 -0.075 0.000 1.133 34 S CA -0.681 57.476 58.200 -0.071 0.000 0.876 34 S CB 1.592 64.768 63.200 -0.040 0.000 1.105 34 S HN 1.017 nan 8.310 nan 0.000 0.470 35 I N 3.101 123.621 120.570 -0.084 0.000 2.498 35 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 35 I C -0.354 175.715 176.117 -0.080 0.000 1.032 35 I CA -0.775 60.477 61.300 -0.080 0.000 1.073 35 I CB 2.330 40.272 38.000 -0.097 0.000 1.251 35 I HN 0.840 nan 8.210 nan 0.000 0.426 36 K N 3.070 123.430 120.400 -0.067 0.000 2.306 36 K HA 0.855 5.175 4.320 -0.000 0.000 0.236 36 K C 0.574 177.135 176.600 -0.066 0.000 1.013 36 K CA -0.420 55.831 56.287 -0.060 0.000 0.857 36 K CB 1.896 34.371 32.500 -0.041 0.000 1.214 36 K HN 0.744 nan 8.250 nan 0.000 0.449 37 G N 0.212 108.979 108.800 -0.055 0.000 2.141 37 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.242 37 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.242 37 G C -0.251 174.607 174.900 -0.069 0.000 0.982 37 G CA 0.213 45.283 45.100 -0.051 0.000 0.662 37 G HN 0.368 nan 8.290 nan 0.000 0.527 38 L N 1.340 122.500 121.223 -0.104 0.000 2.421 38 L HA 0.594 4.934 4.340 -0.000 0.000 0.263 38 L C 1.519 178.378 176.870 -0.018 0.000 1.122 38 L CA -0.233 54.507 54.840 -0.166 0.000 0.804 38 L CB 1.034 42.862 42.059 -0.385 0.000 1.150 38 L HN 0.342 nan 8.230 nan 0.000 0.457 39 T N -1.793 112.816 114.554 0.092 0.000 2.907 39 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 39 T C -0.003 174.836 174.700 0.232 0.000 1.017 39 T CA -0.791 61.401 62.100 0.152 0.000 1.118 39 T CB 0.982 69.950 68.868 0.166 0.000 0.948 39 T HN 0.621 nan 8.240 nan 0.000 0.531 40 E N 1.100 121.373 120.200 0.121 0.000 2.452 40 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 40 E C 0.753 177.402 176.600 0.081 0.000 0.987 40 E CA 0.866 57.323 56.400 0.094 0.000 0.926 40 E CB -0.449 29.278 29.700 0.046 0.000 0.934 40 E HN 1.133 nan 8.360 nan 0.000 0.452 41 G N 2.464 111.305 108.800 0.068 0.000 2.331 41 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.479 41 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.479 41 G C -1.022 173.850 174.900 -0.047 0.000 1.262 41 G CA -0.640 44.450 45.100 -0.016 0.000 1.029 41 G HN 0.542 nan 8.290 nan 0.000 0.487 42 L N 1.257 122.396 121.223 -0.140 0.000 2.371 42 L HA 0.553 4.893 4.340 -0.000 0.000 0.272 42 L C 0.151 176.811 176.870 -0.349 0.000 1.124 42 L CA -0.615 54.154 54.840 -0.119 0.000 0.816 42 L CB 0.981 43.001 42.059 -0.064 0.000 1.129 42 L HN 0.546 nan 8.230 nan 0.000 0.448 43 H N 1.523 120.613 119.070 0.033 0.000 2.782 43 H HA 0.223 4.779 4.556 -0.000 0.000 0.347 43 H C -0.014 175.369 175.328 0.091 0.000 1.038 43 H CA -0.655 55.433 56.048 0.067 0.000 1.255 43 H CB 1.984 31.777 29.762 0.052 0.000 1.623 43 H HN 0.765 nan 8.280 nan 0.000 0.525 44 G N 1.508 110.432 108.800 0.207 0.000 2.484 44 G HA2 0.181 4.141 3.960 -0.000 0.000 0.235 44 G HA3 0.181 4.141 3.960 -0.000 0.000 0.235 44 G C -0.971 173.967 174.900 0.064 0.000 1.282 44 G CA 0.148 45.305 45.100 0.096 0.000 0.857 44 G HN 0.393 nan 8.290 nan 0.000 0.571 45 F N 2.084 121.783 119.950 -0.417 0.000 2.745 45 F HA 0.491 5.018 4.527 0.000 0.000 0.343 45 F C -0.506 175.159 175.800 -0.225 0.000 1.196 45 F CA -0.922 56.942 58.000 -0.228 0.000 1.021 45 F CB 1.068 40.042 39.000 -0.043 0.000 1.297 45 F HN 0.645 nan 8.300 nan 0.000 0.486 46 H N 2.809 121.834 119.070 -0.077 0.000 2.980 46 H HA 0.666 5.222 4.556 -0.000 0.000 0.367 46 H C -1.317 173.957 175.328 -0.089 0.000 1.206 46 H CA -1.459 54.511 56.048 -0.129 0.000 1.126 46 H CB 2.152 31.756 29.762 -0.263 0.000 1.838 46 H HN 0.223 nan 8.280 nan 0.000 0.552 47 V N 2.711 122.655 119.914 0.049 0.000 2.406 47 V HA 0.122 4.242 4.120 -0.000 0.000 0.272 47 V C 0.163 176.306 176.094 0.083 0.000 1.043 47 V CA -0.366 61.970 62.300 0.059 0.000 0.915 47 V CB 0.332 32.176 31.823 0.035 0.000 0.988 47 V HN 0.712 nan 8.190 nan 0.000 0.466 48 H N 2.586 121.644 119.070 -0.021 0.000 2.544 48 H HA 0.254 4.810 4.556 -0.000 0.000 0.342 48 H C 0.805 176.050 175.328 -0.139 0.000 1.185 48 H CA -0.483 55.564 56.048 -0.003 0.000 1.264 48 H CB 2.317 32.106 29.762 0.045 0.000 1.607 48 H HN 0.737 nan 8.280 nan 0.000 0.550 49 E N 1.558 121.654 120.200 -0.175 0.000 2.072 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 49 E C -0.468 175.796 176.600 -0.560 0.000 0.985 49 E CA 1.018 57.117 56.400 -0.502 0.000 0.801 49 E CB 0.286 29.459 29.700 -0.878 0.000 0.750 49 E HN 0.232 nan 8.360 nan 0.000 0.452 50 F N -0.708 119.242 119.950 -0.000 0.000 2.469 50 F HA 0.420 4.947 4.527 -0.000 0.000 0.332 50 F C 0.939 176.713 175.800 -0.043 0.000 1.103 50 F CA -0.940 57.040 58.000 -0.033 0.000 0.979 50 F CB 1.739 40.735 39.000 -0.006 0.000 1.137 50 F HN -0.150 nan 8.300 nan 0.000 0.463 51 G N 1.127 109.999 108.800 0.121 0.000 3.581 51 G HA2 0.104 4.064 3.960 -0.000 0.000 0.255 51 G HA3 0.104 4.064 3.960 -0.000 0.000 0.255 51 G C -0.749 174.178 174.900 0.044 0.000 1.121 51 G CA -0.087 45.034 45.100 0.036 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.646 52 D N 0.115 120.563 120.400 0.079 0.000 2.453 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 52 D C 0.172 176.488 176.300 0.027 0.000 1.088 52 D CA -0.575 53.450 54.000 0.041 0.000 0.854 52 D CB 0.494 41.314 40.800 0.034 0.000 1.076 52 D HN 0.192 nan 8.370 nan 0.000 0.533 53 N N 2.326 121.029 118.700 0.004 0.000 2.251 53 N HA -0.051 4.689 4.740 -0.000 0.000 0.217 53 N C 1.144 176.649 175.510 -0.008 0.000 1.124 53 N CA 0.123 53.170 53.050 -0.004 0.000 0.843 53 N CB 0.540 39.020 38.487 -0.012 0.000 1.024 53 N HN 0.435 nan 8.380 nan 0.000 0.501 54 T N -2.679 111.870 114.554 -0.009 0.000 2.881 54 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 54 T C 1.242 175.935 174.700 -0.010 0.000 1.068 54 T CA 0.877 62.968 62.100 -0.014 0.000 1.131 54 T CB -0.005 68.850 68.868 -0.021 0.000 0.871 54 T HN 0.142 nan 8.240 nan 0.000 0.479 55 A N 0.515 123.332 122.820 -0.006 0.000 2.793 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 55 A C 1.227 178.810 177.584 -0.002 0.000 1.172 55 A CA 0.058 52.093 52.037 -0.003 0.000 0.973 55 A CB -0.804 18.197 19.000 0.002 0.000 1.164 55 A HN 1.183 nan 8.150 nan 0.000 0.542 56 G N -0.881 107.914 108.800 -0.007 0.000 2.562 56 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.250 56 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.250 56 G C 0.987 175.877 174.900 -0.018 0.000 1.269 56 G CA -0.073 45.018 45.100 -0.014 0.000 0.919 56 G HN 0.775 nan 8.290 nan 0.000 0.574 57 c N 0.317 118.897 118.600 -0.034 0.000 2.437 57 c HA 0.117 4.687 4.570 -0.000 0.000 0.283 57 c C 3.120 177.190 174.090 -0.034 0.000 1.424 57 c CA 1.798 58.091 56.329 -0.060 0.000 1.782 57 c CB -1.620 40.827 42.510 -0.106 0.000 1.833 57 c HN 0.832 nan 8.230 nan 0.000 0.532 58 T N 1.570 116.123 114.554 -0.001 0.000 2.746 58 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 58 T C 1.909 176.647 174.700 0.064 0.000 1.039 58 T CA 1.986 64.106 62.100 0.032 0.000 1.142 58 T CB -0.322 68.564 68.868 0.029 0.000 0.866 58 T HN 0.767 nan 8.240 nan 0.000 0.444 59 S N 1.632 117.363 115.700 0.053 0.000 2.547 59 S HA 0.182 4.652 4.470 -0.000 0.000 0.235 59 S C 2.178 176.879 174.600 0.169 0.000 0.980 59 S CA 0.510 58.758 58.200 0.080 0.000 0.941 59 S CB -0.395 62.824 63.200 0.031 0.000 0.763 59 S HN 0.502 nan 8.310 nan 0.000 0.532 60 A N 1.540 124.448 122.820 0.147 0.000 2.172 60 A HA 0.467 4.787 4.320 -0.000 0.000 0.216 60 A C 1.603 179.370 177.584 0.305 0.000 1.154 60 A CA 0.737 52.895 52.037 0.202 0.000 0.701 60 A CB -1.301 17.736 19.000 0.062 0.000 0.789 60 A HN 1.339 nan 8.150 nan 0.000 0.465 61 G N -1.000 107.993 108.800 0.323 0.000 2.642 61 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 61 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 61 G C -2.559 172.485 174.900 0.241 0.000 1.338 61 G CA -0.181 45.101 45.100 0.303 0.000 0.883 61 G HN 0.486 nan 8.290 nan 0.000 0.570 62 P HA 0.335 nan 4.420 nan 0.000 0.306 62 P C -0.055 177.143 177.300 -0.170 0.000 1.309 62 P CA -0.583 62.493 63.100 -0.039 0.000 0.759 62 P CB 0.260 31.875 31.700 -0.143 0.000 1.314 63 H N -1.344 117.432 119.070 -0.490 0.000 2.897 63 H HA 0.033 4.589 4.556 -0.000 0.000 0.347 63 H C -0.046 175.084 175.328 -0.329 0.000 1.068 63 H CA -0.608 55.120 56.048 -0.534 0.000 1.426 63 H CB -0.012 29.476 29.762 -0.455 0.000 1.410 63 H HN 0.256 nan 8.280 nan 0.000 0.597 64 F N 3.417 123.221 119.950 -0.244 0.000 2.557 64 F HA -0.023 4.504 4.527 -0.000 0.000 0.384 64 F C 0.180 175.854 175.800 -0.211 0.000 1.057 64 F CA -0.440 57.424 58.000 -0.227 0.000 1.169 64 F CB -0.252 38.646 39.000 -0.171 0.000 1.070 64 F HN 0.479 nan 8.300 nan 0.000 0.554 65 N N 7.912 126.344 118.700 -0.448 0.000 2.673 65 N HA 0.296 5.036 4.740 -0.000 0.000 0.265 65 N C -2.159 173.121 175.510 -0.383 0.000 1.709 65 N CA -1.347 51.437 53.050 -0.443 0.000 0.792 65 N CB 0.577 38.807 38.487 -0.429 0.000 1.286 65 N HN 0.256 nan 8.380 nan 0.000 0.506 66 P HA -0.016 nan 4.420 nan 0.000 0.230 66 P C 0.652 177.849 177.300 -0.172 0.000 1.158 66 P CA 0.676 63.593 63.100 -0.305 0.000 0.769 66 P CB 0.532 32.014 31.700 -0.362 0.000 0.807 67 L N -1.400 119.711 121.223 -0.186 0.000 2.640 67 L HA 0.199 4.539 4.340 -0.000 0.000 0.230 67 L C 0.478 177.314 176.870 -0.058 0.000 1.123 67 L CA -0.094 54.693 54.840 -0.089 0.000 0.900 67 L CB -0.485 41.529 42.059 -0.075 0.000 1.146 67 L HN -0.193 nan 8.230 nan 0.000 0.484 68 S N 1.046 116.705 115.700 -0.068 0.000 3.706 68 S HA -0.136 4.334 4.470 -0.000 0.000 0.363 68 S C 0.499 175.102 174.600 0.006 0.000 0.999 68 S CA 0.568 58.749 58.200 -0.032 0.000 1.143 68 S CB -1.077 62.109 63.200 -0.023 0.000 0.902 68 S HN 0.428 nan 8.310 nan 0.000 0.476 69 R N 0.788 121.312 120.500 0.040 0.000 2.608 69 R HA 0.485 4.825 4.340 -0.000 0.000 0.255 69 R C 0.524 176.879 176.300 0.092 0.000 1.086 69 R CA -0.721 55.402 56.100 0.039 0.000 1.125 69 R CB 0.597 30.893 30.300 -0.007 0.000 1.193 69 R HN 0.267 nan 8.270 nan 0.000 0.553 70 K N 0.626 121.011 120.400 -0.025 0.000 2.098 70 K HA 0.117 4.437 4.320 -0.000 0.000 0.257 70 K C -0.026 176.324 176.600 -0.417 0.000 0.999 70 K CA -0.533 55.708 56.287 -0.077 0.000 0.924 70 K CB 0.453 32.920 32.500 -0.055 0.000 1.028 70 K HN 0.445 nan 8.250 nan 0.000 0.466 71 H N -0.520 118.175 119.070 -0.626 0.000 2.815 71 H HA 0.253 4.809 4.556 -0.000 0.000 0.350 71 H C 0.019 175.136 175.328 -0.352 0.000 1.080 71 H CA 1.125 56.707 56.048 -0.777 0.000 1.433 71 H CB 0.588 30.130 29.762 -0.366 0.000 1.432 71 H HN 0.680 nan 8.280 nan 0.000 0.592 72 G N 1.715 109.986 108.800 -0.882 0.000 2.749 72 G HA2 0.499 4.459 3.960 -0.000 0.000 0.300 72 G HA3 0.499 4.459 3.960 -0.000 0.000 0.300 72 G C -0.489 174.119 174.900 -0.487 0.000 1.352 72 G CA -0.517 44.276 45.100 -0.511 0.000 0.789 72 G HN 0.889 nan 8.290 nan 0.000 0.509 73 G N -0.909 107.762 108.800 -0.214 0.000 2.502 73 G HA2 0.557 4.517 3.960 -0.000 0.000 0.305 73 G HA3 0.557 4.517 3.960 -0.000 0.000 0.305 73 G C -1.157 173.698 174.900 -0.075 0.000 1.190 73 G CA -1.025 44.014 45.100 -0.101 0.000 0.933 73 G HN 0.315 nan 8.290 nan 0.000 0.503 74 P HA -0.071 nan 4.420 nan 0.000 0.218 74 P C 1.321 178.620 177.300 -0.001 0.000 1.148 74 P CA 1.053 64.158 63.100 0.008 0.000 0.822 74 P CB 0.290 32.022 31.700 0.053 0.000 0.784 75 K N -0.523 119.874 120.400 -0.004 0.000 2.487 75 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 75 K C 0.203 176.792 176.600 -0.017 0.000 1.027 75 K CA 0.343 56.628 56.287 -0.003 0.000 1.054 75 K CB -0.304 32.197 32.500 0.002 0.000 0.824 75 K HN 0.271 nan 8.250 nan 0.000 0.510 76 D N 1.352 121.729 120.400 -0.038 0.000 2.304 76 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 76 D C 1.132 177.403 176.300 -0.048 0.000 1.089 76 D CA -0.033 53.938 54.000 -0.050 0.000 0.910 76 D CB 1.557 42.309 40.800 -0.081 0.000 1.199 76 D HN 0.005 nan 8.370 nan 0.000 0.426 77 E N 1.070 121.246 120.200 -0.039 0.000 2.158 77 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 77 E C -0.099 176.471 176.600 -0.050 0.000 0.982 77 E CA 0.511 56.892 56.400 -0.033 0.000 0.823 77 E CB 0.343 30.030 29.700 -0.021 0.000 0.766 77 E HN 0.306 nan 8.360 nan 0.000 0.468 78 E N 1.160 121.321 120.200 -0.065 0.000 1.941 78 E HA 0.106 4.456 4.350 -0.000 0.000 0.275 78 E C -0.841 175.672 176.600 -0.144 0.000 1.113 78 E CA -0.179 56.169 56.400 -0.087 0.000 0.878 78 E CB 0.057 29.711 29.700 -0.076 0.000 1.070 78 E HN 0.168 nan 8.360 nan 0.000 0.399 79 R N 1.616 122.022 120.500 -0.156 0.000 2.692 79 R HA 0.431 4.771 4.340 -0.000 0.000 0.269 79 R C -1.109 175.088 176.300 -0.172 0.000 1.030 79 R CA -0.783 55.173 56.100 -0.239 0.000 0.882 79 R CB 0.476 30.664 30.300 -0.186 0.000 1.250 79 R HN 0.370 nan 8.270 nan 0.000 0.465 80 H N 0.176 119.167 119.070 -0.131 0.000 2.629 80 H HA 0.116 4.672 4.556 -0.000 0.000 0.357 80 H C 0.881 176.094 175.328 -0.192 0.000 1.121 80 H CA -0.442 55.521 56.048 -0.142 0.000 1.406 80 H CB 1.556 31.297 29.762 -0.036 0.000 1.456 80 H HN 0.305 nan 8.280 nan 0.000 0.579 81 V N 2.734 122.531 119.914 -0.195 0.000 2.380 81 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 81 V C 2.303 178.362 176.094 -0.059 0.000 1.063 81 V CA 2.364 64.501 62.300 -0.272 0.000 1.055 81 V CB -0.705 30.725 31.823 -0.656 0.000 0.657 81 V HN 1.079 nan 8.190 nan 0.000 0.455 82 G N -0.658 108.145 108.800 0.005 0.000 2.776 82 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 82 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 82 G C 0.193 175.106 174.900 0.022 0.000 1.145 82 G CA -0.007 45.128 45.100 0.058 0.000 0.791 82 G HN 0.468 nan 8.290 nan 0.000 0.530 83 D N 0.755 121.172 120.400 0.029 0.000 2.435 83 D HA 0.204 4.844 4.640 -0.000 0.000 0.230 83 D C 1.156 177.520 176.300 0.107 0.000 1.215 83 D CA -0.039 53.989 54.000 0.046 0.000 0.947 83 D CB 1.130 41.858 40.800 -0.121 0.000 1.048 83 D HN 0.125 nan 8.370 nan 0.000 0.512 84 L N 1.204 122.547 121.223 0.200 0.000 2.628 84 L HA 0.227 4.567 4.340 -0.000 0.000 0.229 84 L C 1.532 178.556 176.870 0.257 0.000 1.137 84 L CA -0.163 54.806 54.840 0.214 0.000 0.909 84 L CB -0.276 41.924 42.059 0.236 0.000 1.137 84 L HN 0.532 nan 8.230 nan 0.000 0.470 85 G N 0.801 109.758 108.800 0.262 0.000 2.498 85 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 85 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 85 G C -0.294 174.739 174.900 0.221 0.000 1.170 85 G CA -0.457 44.772 45.100 0.215 0.000 0.944 85 G HN 0.257 nan 8.290 nan 0.000 0.567 86 N N -0.078 118.712 118.700 0.150 0.000 2.362 86 N HA 0.673 5.413 4.740 -0.000 0.000 0.299 86 N C 0.158 175.688 175.510 0.034 0.000 1.170 86 N CA 0.273 53.390 53.050 0.112 0.000 0.825 86 N CB 2.107 40.638 38.487 0.073 0.000 1.299 86 N HN 1.262 nan 8.380 nan 0.000 0.502 87 V N -1.850 118.048 119.914 -0.027 0.000 3.019 87 V HA 0.716 4.836 4.120 -0.000 0.000 0.317 87 V C 0.066 176.146 176.094 -0.023 0.000 1.094 87 V CA -0.525 61.691 62.300 -0.141 0.000 1.000 87 V CB 1.662 33.245 31.823 -0.400 0.000 1.060 87 V HN 0.525 nan 8.190 nan 0.000 0.443 88 T N 2.282 116.817 114.554 -0.031 0.000 2.786 88 T HA 0.775 5.125 4.350 -0.000 0.000 0.283 88 T C -0.080 174.637 174.700 0.028 0.000 0.992 88 T CA 0.102 62.213 62.100 0.019 0.000 0.954 88 T CB 1.193 70.060 68.868 -0.002 0.000 0.934 88 T HN 1.312 nan 8.240 nan 0.000 0.440 89 A N 3.646 126.521 122.820 0.092 0.000 2.312 89 A HA 0.675 4.995 4.320 -0.000 0.000 0.326 89 A C 0.162 177.772 177.584 0.042 0.000 1.172 89 A CA -0.873 51.196 52.037 0.053 0.000 0.821 89 A CB 0.523 19.564 19.000 0.069 0.000 1.166 89 A HN 0.803 nan 8.150 nan 0.000 0.493 90 D N 1.108 121.518 120.400 0.017 0.000 2.447 90 D HA 0.074 4.714 4.640 -0.000 0.000 0.265 90 D C 0.887 177.198 176.300 0.018 0.000 1.250 90 D CA -0.400 53.608 54.000 0.014 0.000 1.046 90 D CB 0.670 41.472 40.800 0.004 0.000 1.095 90 D HN 0.669 nan 8.370 nan 0.000 0.555 91 K N 0.070 120.478 120.400 0.014 0.000 2.152 91 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 91 K C 1.257 177.864 176.600 0.011 0.000 1.048 91 K CA 1.275 57.570 56.287 0.014 0.000 0.933 91 K CB -0.034 32.472 32.500 0.010 0.000 0.721 91 K HN 0.186 nan 8.250 nan 0.000 0.447 92 D N 0.002 120.406 120.400 0.006 0.000 2.280 92 D HA -0.157 4.483 4.640 -0.000 0.000 0.206 92 D C 1.185 177.484 176.300 -0.003 0.000 0.988 92 D CA 1.674 55.675 54.000 0.000 0.000 0.886 92 D CB -0.230 40.568 40.800 -0.003 0.000 0.914 92 D HN 0.607 nan 8.370 nan 0.000 0.473 93 G N -0.956 107.844 108.800 0.001 0.000 2.179 93 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 93 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 93 G C 0.309 175.190 174.900 -0.031 0.000 0.977 93 G CA 0.460 45.554 45.100 -0.010 0.000 0.641 93 G HN 0.340 nan 8.290 nan 0.000 0.533 94 V N 0.831 120.730 119.914 -0.024 0.000 2.435 94 V HA 0.786 4.906 4.120 -0.000 0.000 0.290 94 V C 0.506 176.578 176.094 -0.037 0.000 1.030 94 V CA -0.168 62.111 62.300 -0.036 0.000 0.881 94 V CB 1.682 33.489 31.823 -0.027 0.000 0.983 94 V HN 1.139 nan 8.190 nan 0.000 0.445 95 A N 3.568 126.351 122.820 -0.061 0.000 2.267 95 A HA 0.581 4.901 4.320 -0.000 0.000 0.315 95 A C -0.448 177.088 177.584 -0.080 0.000 1.297 95 A CA -0.589 51.405 52.037 -0.071 0.000 0.865 95 A CB 0.272 19.208 19.000 -0.106 0.000 1.165 95 A HN 0.756 nan 8.150 nan 0.000 0.513 96 D N 2.224 122.590 120.400 -0.058 0.000 2.280 96 D HA 0.368 5.008 4.640 -0.000 0.000 0.243 96 D C -0.402 175.859 176.300 -0.066 0.000 1.129 96 D CA 0.307 54.280 54.000 -0.045 0.000 0.848 96 D CB 1.808 42.598 40.800 -0.016 0.000 1.107 96 D HN 0.209 nan 8.370 nan 0.000 0.471 97 V N 1.935 121.801 119.914 -0.080 0.000 2.427 97 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 97 V C 0.284 176.377 176.094 -0.002 0.000 1.034 97 V CA -0.354 61.872 62.300 -0.122 0.000 0.893 97 V CB 1.679 33.346 31.823 -0.260 0.000 0.982 97 V HN 0.509 nan 8.190 nan 0.000 0.452 98 S N 5.545 121.245 115.700 0.000 0.000 2.614 98 S HA 0.706 5.176 4.470 -0.000 0.000 0.259 98 S C -1.266 173.361 174.600 0.045 0.000 1.118 98 S CA -0.354 57.884 58.200 0.064 0.000 1.065 98 S CB 0.349 63.573 63.200 0.041 0.000 1.121 98 S HN 0.564 nan 8.310 nan 0.000 0.458 99 I N 2.888 123.507 120.570 0.082 0.000 2.894 99 I HA 0.528 4.698 4.170 -0.000 0.000 0.302 99 I C -0.612 175.566 176.117 0.103 0.000 1.188 99 I CA -0.579 60.774 61.300 0.088 0.000 1.014 99 I CB 2.404 40.481 38.000 0.129 0.000 1.242 99 I HN 0.577 nan 8.210 nan 0.000 0.430 100 E N 3.395 123.648 120.200 0.087 0.000 2.234 100 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 100 E C -1.951 174.707 176.600 0.096 0.000 0.877 100 E CA -0.534 55.920 56.400 0.090 0.000 0.758 100 E CB 2.322 32.055 29.700 0.056 0.000 1.170 100 E HN 0.584 nan 8.360 nan 0.000 0.415 101 D N 1.320 121.789 120.400 0.115 0.000 2.934 101 D HA 0.274 4.914 4.640 -0.000 0.000 0.230 101 D C -0.765 175.601 176.300 0.110 0.000 1.204 101 D CA -0.426 53.642 54.000 0.112 0.000 0.873 101 D CB 1.805 42.688 40.800 0.137 0.000 1.645 101 D HN 0.220 nan 8.370 nan 0.000 0.502 102 S N 1.430 117.185 115.700 0.091 0.000 2.554 102 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 102 S C 1.212 175.878 174.600 0.110 0.000 0.980 102 S CA -0.324 57.930 58.200 0.090 0.000 0.939 102 S CB 0.669 63.908 63.200 0.065 0.000 0.832 102 S HN 0.382 nan 8.310 nan 0.000 0.486 103 V N 2.186 122.172 119.914 0.119 0.000 2.492 103 V HA 0.201 4.321 4.120 -0.000 0.000 0.241 103 V C 1.100 177.315 176.094 0.202 0.000 1.041 103 V CA 0.368 62.760 62.300 0.153 0.000 1.057 103 V CB -0.327 31.539 31.823 0.071 0.000 0.711 103 V HN 0.600 nan 8.190 nan 0.000 0.468 104 I N -0.861 119.803 120.570 0.156 0.000 2.938 104 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 104 I C 0.134 176.364 176.117 0.188 0.000 1.182 104 I CA 0.605 62.013 61.300 0.179 0.000 1.388 104 I CB 0.734 38.838 38.000 0.173 0.000 1.390 104 I HN 0.147 nan 8.210 nan 0.000 0.600 105 S N 3.081 118.890 115.700 0.181 0.000 2.607 105 S HA 0.574 5.044 4.470 -0.000 0.000 0.273 105 S C -0.065 174.584 174.600 0.081 0.000 1.148 105 S CA -0.918 57.362 58.200 0.133 0.000 0.833 105 S CB 1.650 64.927 63.200 0.128 0.000 1.130 105 S HN 0.713 nan 8.310 nan 0.000 0.470 106 L N 2.138 123.395 121.223 0.057 0.000 2.728 106 L HA 0.383 4.723 4.340 -0.000 0.000 0.238 106 L C -0.004 176.875 176.870 0.015 0.000 1.143 106 L CA -0.103 54.746 54.840 0.015 0.000 0.937 106 L CB 0.188 42.261 42.059 0.024 0.000 1.225 106 L HN 0.654 nan 8.230 nan 0.000 0.507 107 S N -1.418 114.302 115.700 0.034 0.000 2.547 107 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 107 S C -0.223 174.400 174.600 0.038 0.000 1.150 107 S CA -0.241 57.975 58.200 0.027 0.000 0.850 107 S CB 2.349 65.562 63.200 0.021 0.000 1.118 107 S HN 0.322 nan 8.310 nan 0.000 0.461 108 G N 1.716 110.537 108.800 0.035 0.000 2.582 108 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.222 108 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.222 108 G C 0.151 175.096 174.900 0.075 0.000 1.311 108 G CA 0.336 45.455 45.100 0.032 0.000 0.915 108 G HN 0.946 nan 8.290 nan 0.000 0.528 109 D N -0.517 119.921 120.400 0.063 0.000 2.218 109 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 109 D C 1.539 178.050 176.300 0.351 0.000 0.976 109 D CA 1.609 55.703 54.000 0.156 0.000 0.853 109 D CB -0.175 40.691 40.800 0.110 0.000 0.939 109 D HN 0.653 nan 8.370 nan 0.000 0.481 110 H N -0.660 118.482 119.070 0.119 0.000 2.519 110 H HA 0.149 4.705 4.556 -0.000 0.000 0.289 110 H C 0.390 175.873 175.328 0.259 0.000 1.040 110 H CA -0.905 55.254 56.048 0.186 0.000 1.165 110 H CB 0.225 30.039 29.762 0.086 0.000 1.462 110 H HN 0.061 nan 8.280 nan 0.000 0.555 111 C N 2.287 121.755 119.300 0.281 0.000 2.634 111 C HA 0.034 4.494 4.460 -0.000 0.000 0.418 111 C C 2.006 176.994 174.990 -0.003 0.000 1.373 111 C CA -0.197 58.889 59.018 0.113 0.000 1.756 111 C CB -1.193 26.575 27.740 0.047 0.000 2.589 111 C HN 0.702 nan 8.230 nan 0.000 0.602 112 I N 4.906 125.425 120.570 -0.084 0.000 4.018 112 I HA 0.335 4.505 4.170 -0.000 0.000 0.337 112 I C 0.175 176.119 176.117 -0.288 0.000 1.327 112 I CA -0.263 60.891 61.300 -0.242 0.000 1.100 112 I CB -0.412 37.471 38.000 -0.196 0.000 1.025 112 I HN 0.340 nan 8.210 nan 0.000 0.396 113 I N 3.731 124.171 120.570 -0.216 0.000 2.683 113 I HA 0.136 4.306 4.170 -0.000 0.000 0.286 113 I C 1.561 177.574 176.117 -0.173 0.000 1.175 113 I CA 1.173 62.359 61.300 -0.190 0.000 1.429 113 I CB -0.375 37.552 38.000 -0.122 0.000 1.371 113 I HN 0.605 nan 8.210 nan 0.000 0.569 114 G N 5.988 114.695 108.800 -0.155 0.000 2.159 114 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 114 G C 0.612 175.434 174.900 -0.130 0.000 0.977 114 G CA -0.129 44.901 45.100 -0.116 0.000 0.652 114 G HN 0.593 nan 8.290 nan 0.000 0.531 115 R N -0.632 119.750 120.500 -0.196 0.000 2.719 115 R HA 0.705 5.045 4.340 -0.000 0.000 0.233 115 R C -0.455 175.763 176.300 -0.137 0.000 1.257 115 R CA -0.310 55.665 56.100 -0.208 0.000 1.109 115 R CB 0.666 30.733 30.300 -0.389 0.000 1.447 115 R HN 0.113 nan 8.270 nan 0.000 0.537 116 T N 1.532 116.034 114.554 -0.087 0.000 2.807 116 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 116 T C -1.013 173.666 174.700 -0.034 0.000 0.993 116 T CA -0.594 61.477 62.100 -0.049 0.000 0.970 116 T CB 1.151 70.009 68.868 -0.017 0.000 0.950 116 T HN 0.152 nan 8.240 nan 0.000 0.441 117 L N 5.308 126.501 121.223 -0.051 0.000 2.292 117 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 117 L C -0.997 175.816 176.870 -0.096 0.000 1.065 117 L CA -0.118 54.680 54.840 -0.070 0.000 0.806 117 L CB 0.853 42.899 42.059 -0.021 0.000 1.175 117 L HN 0.418 nan 8.230 nan 0.000 0.431 118 V N 5.600 125.438 119.914 -0.126 0.000 2.638 118 V HA 0.492 4.612 4.120 -0.000 0.000 0.306 118 V C -0.679 175.340 176.094 -0.125 0.000 1.052 118 V CA -0.789 61.393 62.300 -0.196 0.000 0.885 118 V CB 1.969 33.538 31.823 -0.424 0.000 0.999 118 V HN 0.567 nan 8.190 nan 0.000 0.424 119 V N 4.695 124.561 119.914 -0.080 0.000 2.435 119 V HA 0.586 4.706 4.120 -0.000 0.000 0.290 119 V C -0.445 175.600 176.094 -0.082 0.000 1.030 119 V CA -0.198 62.134 62.300 0.054 0.000 0.881 119 V CB 1.401 33.297 31.823 0.122 0.000 0.983 119 V HN 0.903 nan 8.190 nan 0.000 0.445 120 H N 3.622 122.763 119.070 0.118 0.000 2.544 120 H HA 0.308 4.864 4.556 -0.000 0.000 0.342 120 H C 0.681 176.144 175.328 0.225 0.000 1.185 120 H CA 0.062 56.197 56.048 0.146 0.000 1.264 120 H CB 2.069 31.926 29.762 0.159 0.000 1.607 120 H HN 0.856 nan 8.280 nan 0.000 0.550 121 E N 1.389 121.789 120.200 0.333 0.000 2.077 121 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 121 E C -0.368 176.375 176.600 0.239 0.000 0.989 121 E CA 1.185 57.744 56.400 0.266 0.000 0.800 121 E CB 0.381 30.188 29.700 0.178 0.000 0.746 121 E HN 0.440 nan 8.360 nan 0.000 0.452 122 K N -0.661 119.840 120.400 0.168 0.000 2.331 122 K HA 0.574 4.894 4.320 -0.000 0.000 0.238 122 K C -0.831 175.765 176.600 -0.008 0.000 1.058 122 K CA -0.620 55.680 56.287 0.022 0.000 0.871 122 K CB 1.476 33.994 32.500 0.030 0.000 1.292 122 K HN 0.030 nan 8.250 nan 0.000 0.470 123 A N 1.199 123.981 122.820 -0.065 0.000 2.498 123 A HA 0.008 4.328 4.320 -0.000 0.000 0.239 123 A C -0.269 177.341 177.584 0.043 0.000 1.068 123 A CA 0.076 52.098 52.037 -0.025 0.000 0.766 123 A CB -0.030 18.949 19.000 -0.036 0.000 1.003 123 A HN 0.655 nan 8.150 nan 0.000 0.497 124 D N 1.380 121.839 120.400 0.098 0.000 2.348 124 D HA 0.107 4.747 4.640 -0.000 0.000 0.253 124 D C 0.321 176.703 176.300 0.136 0.000 1.161 124 D CA -0.130 53.973 54.000 0.171 0.000 0.876 124 D CB 0.955 41.944 40.800 0.316 0.000 1.160 124 D HN 0.543 nan 8.370 nan 0.000 0.459 125 D N 3.837 124.306 120.400 0.115 0.000 2.336 125 D HA -0.069 4.571 4.640 -0.000 0.000 0.229 125 D C 1.182 177.543 176.300 0.102 0.000 1.061 125 D CA -0.113 53.937 54.000 0.083 0.000 0.875 125 D CB -0.551 40.278 40.800 0.049 0.000 0.904 125 D HN 0.561 nan 8.370 nan 0.000 0.525 126 L N -1.210 120.113 121.223 0.168 0.000 4.040 126 L HA -0.229 4.111 4.340 -0.000 0.000 0.410 126 L C 1.274 178.172 176.870 0.047 0.000 1.187 126 L CA 0.205 55.098 54.840 0.088 0.000 0.956 126 L CB -2.159 39.921 42.059 0.035 0.000 2.022 126 L HN 0.431 nan 8.230 nan 0.000 0.897 127 G N -0.451 108.452 108.800 0.172 0.000 2.143 127 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 127 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 127 G C 0.606 175.530 174.900 0.039 0.000 0.991 127 G CA 0.644 45.813 45.100 0.115 0.000 0.689 127 G HN 0.531 nan 8.290 nan 0.000 0.522 128 K N -0.046 120.376 120.400 0.037 0.000 2.399 128 K HA 0.309 4.629 4.320 -0.000 0.000 0.204 128 K C 2.042 178.651 176.600 0.015 0.000 1.023 128 K CA 0.353 56.650 56.287 0.017 0.000 1.127 128 K CB 0.640 33.149 32.500 0.014 0.000 0.856 128 K HN 0.272 nan 8.250 nan 0.000 0.514 129 G N 0.201 109.013 108.800 0.019 0.000 2.985 129 G HA2 0.083 4.043 3.960 -0.000 0.000 0.209 129 G HA3 0.083 4.043 3.960 -0.000 0.000 0.209 129 G C 1.024 175.926 174.900 0.004 0.000 1.165 129 G CA 0.375 45.481 45.100 0.011 0.000 0.776 129 G HN 0.356 nan 8.290 nan 0.000 0.541 130 G N 0.362 109.164 108.800 0.003 0.000 2.189 130 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 130 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 130 G C 0.475 175.373 174.900 -0.003 0.000 0.975 130 G CA 0.670 45.770 45.100 -0.001 0.000 0.644 130 G HN 0.966 nan 8.290 nan 0.000 0.537 131 N N -0.101 118.596 118.700 -0.005 0.000 2.518 131 N HA 0.476 5.216 4.740 -0.000 0.000 0.284 131 N C 0.889 176.391 175.510 -0.012 0.000 1.230 131 N CA -0.236 52.810 53.050 -0.008 0.000 0.941 131 N CB 0.581 39.063 38.487 -0.008 0.000 1.219 131 N HN 0.217 nan 8.380 nan 0.000 0.560 132 E N -0.467 119.724 120.200 -0.014 0.000 2.085 132 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 132 E C 0.859 177.441 176.600 -0.030 0.000 0.994 132 E CA 1.384 57.774 56.400 -0.017 0.000 0.801 132 E CB -0.002 29.689 29.700 -0.015 0.000 0.743 132 E HN 0.698 nan 8.360 nan 0.000 0.453 133 E N 0.690 120.869 120.200 -0.035 0.000 2.110 133 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 133 E C 2.009 178.560 176.600 -0.082 0.000 0.988 133 E CA 1.164 57.529 56.400 -0.058 0.000 0.804 133 E CB -0.247 29.425 29.700 -0.047 0.000 0.745 133 E HN 0.054 nan 8.360 nan 0.000 0.458 134 S N -0.956 114.715 115.700 -0.049 0.000 2.383 134 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 134 S C 1.935 176.524 174.600 -0.019 0.000 1.030 134 S CA 2.025 60.205 58.200 -0.033 0.000 1.002 134 S CB -0.697 62.506 63.200 0.004 0.000 0.829 134 S HN 0.595 nan 8.310 nan 0.000 0.467 135 T N -1.792 112.752 114.554 -0.016 0.000 3.118 135 T HA 0.203 4.553 4.350 -0.000 0.000 0.260 135 T C 1.413 176.120 174.700 0.013 0.000 1.139 135 T CA 0.481 62.586 62.100 0.008 0.000 1.085 135 T CB -0.054 68.814 68.868 -0.001 0.000 0.934 135 T HN 0.407 nan 8.240 nan 0.000 0.518 136 K N 0.809 121.162 120.400 -0.079 0.000 2.266 136 K HA 0.119 4.439 4.320 -0.000 0.000 0.209 136 K C 2.048 178.384 176.600 -0.441 0.000 1.065 136 K CA 1.137 57.345 56.287 -0.132 0.000 0.946 136 K CB 0.427 32.840 32.500 -0.144 0.000 1.069 136 K HN 0.440 nan 8.250 nan 0.000 0.472 137 T N -3.070 111.150 114.554 -0.557 0.000 3.043 137 T HA 0.234 4.584 4.350 -0.000 0.000 0.272 137 T C 1.125 175.375 174.700 -0.750 0.000 0.990 137 T CA 0.330 61.983 62.100 -0.744 0.000 0.897 137 T CB 1.018 69.665 68.868 -0.368 0.000 1.111 137 T HN 0.333 nan 8.240 nan 0.000 0.529 138 G N 2.774 111.136 108.800 -0.730 0.000 2.168 138 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 138 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 138 G C 0.431 175.280 174.900 -0.085 0.000 0.997 138 G CA 0.144 45.111 45.100 -0.222 0.000 0.708 138 G HN 0.636 nan 8.290 nan 0.000 0.520 139 N N -2.254 116.377 118.700 -0.115 0.000 2.725 139 N HA -0.282 4.458 4.740 -0.000 0.000 0.249 139 N C 1.420 176.909 175.510 -0.036 0.000 1.103 139 N CA 1.482 54.499 53.050 -0.056 0.000 0.707 139 N CB -1.325 37.149 38.487 -0.023 0.000 1.043 139 N HN 1.528 nan 8.380 nan 0.000 0.553 140 A N -0.147 122.626 122.820 -0.078 0.000 2.206 140 A HA 0.416 4.736 4.320 -0.000 0.000 0.211 140 A C 1.600 179.198 177.584 0.023 0.000 1.158 140 A CA 1.645 53.643 52.037 -0.066 0.000 0.761 140 A CB -0.210 18.674 19.000 -0.193 0.000 0.801 140 A HN 1.127 nan 8.150 nan 0.000 0.473 141 G N -0.325 108.501 108.800 0.044 0.000 2.562 141 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.250 141 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.250 141 G C 0.458 175.528 174.900 0.285 0.000 1.269 141 G CA 0.469 45.649 45.100 0.133 0.000 0.919 141 G HN 1.765 nan 8.290 nan 0.000 0.574 142 S N -0.297 115.539 115.700 0.225 0.000 2.608 142 S HA 0.596 5.066 4.470 -0.000 0.000 0.261 142 S C 0.421 175.130 174.600 0.180 0.000 1.314 142 S CA 0.328 58.642 58.200 0.188 0.000 0.992 142 S CB 1.029 64.290 63.200 0.102 0.000 0.935 142 S HN 0.829 nan 8.310 nan 0.000 0.564 143 R N 1.184 121.696 120.500 0.019 0.000 2.215 143 R HA 0.378 4.718 4.340 -0.000 0.000 0.336 143 R C 0.468 176.703 176.300 -0.108 0.000 0.996 143 R CA -0.319 55.668 56.100 -0.188 0.000 0.847 143 R CB 0.538 30.710 30.300 -0.213 0.000 1.127 143 R HN 0.628 nan 8.270 nan 0.000 0.465 144 L N 1.320 122.483 121.223 -0.100 0.000 2.162 144 L HA 0.214 4.554 4.340 -0.000 0.000 0.205 144 L C 0.840 177.669 176.870 -0.068 0.000 1.086 144 L CA 0.594 55.401 54.840 -0.055 0.000 0.778 144 L CB 0.031 42.068 42.059 -0.037 0.000 0.928 144 L HN 0.604 nan 8.230 nan 0.000 0.446 145 A N -1.024 121.742 122.820 -0.091 0.000 2.612 145 A HA 0.623 4.943 4.320 -0.000 0.000 0.293 145 A C -1.150 176.381 177.584 -0.089 0.000 1.075 145 A CA -0.548 51.446 52.037 -0.073 0.000 0.680 145 A CB 1.315 20.284 19.000 -0.051 0.000 1.279 145 A HN 0.248 nan 8.150 nan 0.000 0.411 146 c N -0.948 117.609 118.600 -0.072 0.000 3.321 146 c HA 1.056 5.626 4.570 -0.000 0.000 0.329 146 c C 0.080 174.143 174.090 -0.045 0.000 1.394 146 c CA -0.068 56.214 56.329 -0.077 0.000 1.291 146 c CB 1.219 43.658 42.510 -0.119 0.000 1.606 146 c HN 2.429 nan 8.230 nan 0.000 0.463 147 G N -0.129 108.648 108.800 -0.038 0.000 2.673 147 G HA2 0.622 4.582 3.960 -0.000 0.000 0.292 147 G HA3 0.622 4.582 3.960 -0.000 0.000 0.292 147 G C -1.617 173.264 174.900 -0.031 0.000 1.450 147 G CA -0.510 44.575 45.100 -0.025 0.000 0.837 147 G HN 1.251 nan 8.290 nan 0.000 0.505 148 V N 1.278 121.172 119.914 -0.033 0.000 2.583 148 V HA 0.275 4.395 4.120 -0.000 0.000 0.287 148 V C 0.539 176.594 176.094 -0.065 0.000 1.051 148 V CA -0.269 62.001 62.300 -0.050 0.000 1.010 148 V CB 1.239 33.037 31.823 -0.041 0.000 0.988 148 V HN 0.533 nan 8.190 nan 0.000 0.478 149 I N 4.428 124.928 120.570 -0.117 0.000 2.379 149 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 149 I C 0.947 176.975 176.117 -0.149 0.000 1.063 149 I CA 0.609 61.801 61.300 -0.180 0.000 1.351 149 I CB 0.630 38.409 38.000 -0.368 0.000 1.410 149 I HN 0.745 nan 8.210 nan 0.000 0.505 150 G N 6.470 115.212 108.800 -0.098 0.000 2.473 150 G HA2 0.668 4.628 3.960 -0.000 0.000 0.321 150 G HA3 0.668 4.628 3.960 -0.000 0.000 0.321 150 G C -0.454 174.413 174.900 -0.054 0.000 1.200 150 G CA -0.832 44.227 45.100 -0.068 0.000 0.963 150 G HN 0.462 nan 8.290 nan 0.000 0.483 151 I N 1.151 121.696 120.570 -0.042 0.000 2.683 151 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 151 I C 0.956 177.072 176.117 -0.002 0.000 1.175 151 I CA 0.267 61.555 61.300 -0.021 0.000 1.429 151 I CB 0.964 38.954 38.000 -0.016 0.000 1.371 151 I HN 0.503 nan 8.210 nan 0.000 0.569 152 A N 6.204 129.034 122.820 0.017 0.000 2.350 152 A HA 0.534 4.854 4.320 -0.000 0.000 0.318 152 A C -0.373 177.230 177.584 0.033 0.000 1.132 152 A CA -0.599 51.454 52.037 0.026 0.000 0.811 152 A CB 1.411 20.433 19.000 0.037 0.000 1.313 152 A HN 0.730 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.819 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481