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 2z7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -1.782 112.790 114.554 0.030 0.000 3.001 2 T HA 0.388 4.879 4.350 0.234 0.000 0.251 2 T C 0.420 175.159 174.700 0.064 0.000 1.040 2 T CA 0.546 62.671 62.100 0.042 0.000 0.985 2 T CB -0.120 68.770 68.868 0.037 0.000 1.011 2 T HN 0.567 nan 8.240 nan 0.000 0.509 3 K N 0.676 121.116 120.400 0.066 0.000 2.427 3 K HA 0.797 5.257 4.320 0.234 0.000 0.252 3 K C -1.335 175.328 176.600 0.105 0.000 0.931 3 K CA -0.780 55.569 56.287 0.103 0.000 0.793 3 K CB 2.535 35.091 32.500 0.093 0.000 1.211 3 K HN 0.259 nan 8.250 nan 0.000 0.426 4 A N 1.451 124.376 122.820 0.176 0.000 2.532 4 A HA 0.865 5.325 4.320 0.234 0.000 0.290 4 A C -1.655 176.113 177.584 0.307 0.000 1.143 4 A CA -0.724 51.400 52.037 0.145 0.000 0.728 4 A CB 2.045 21.023 19.000 -0.037 0.000 1.317 4 A HN 0.413 nan 8.150 nan 0.000 0.414 5 V N -0.972 119.077 119.914 0.225 0.000 3.120 5 V HA 0.668 4.928 4.120 0.234 0.000 0.303 5 V C -1.584 174.598 176.094 0.147 0.000 1.238 5 V CA -0.282 62.130 62.300 0.187 0.000 1.008 5 V CB 1.808 33.679 31.823 0.080 0.000 1.064 5 V HN 1.714 nan 8.190 nan 0.000 0.434 6 C N 5.146 124.514 119.300 0.114 0.000 2.551 6 C HA 0.771 5.372 4.460 0.234 0.000 0.332 6 C C -0.939 174.058 174.990 0.011 0.000 1.139 6 C CA -0.309 58.766 59.018 0.095 0.000 1.328 6 C CB 0.891 28.766 27.740 0.224 0.000 1.903 6 C HN 0.816 nan 8.230 nan 0.000 0.459 7 V N 7.660 127.574 119.914 -0.001 0.000 2.328 7 V HA 0.360 4.621 4.120 0.234 0.000 0.278 7 V C 0.121 176.211 176.094 -0.007 0.000 1.021 7 V CA -0.227 62.064 62.300 -0.014 0.000 0.838 7 V CB 1.167 32.981 31.823 -0.014 0.000 0.999 7 V HN 0.745 nan 8.190 nan 0.000 0.447 8 L N 4.955 126.175 121.223 -0.006 0.000 2.331 8 L HA 0.584 5.064 4.340 0.234 0.000 0.278 8 L C -0.030 176.830 176.870 -0.017 0.000 1.106 8 L CA -0.134 54.701 54.840 -0.008 0.000 0.824 8 L CB 0.845 42.907 42.059 0.004 0.000 1.142 8 L HN 0.526 nan 8.230 nan 0.000 0.443 9 K N 1.522 121.909 120.400 -0.022 0.000 2.498 9 K HA 0.786 5.246 4.320 0.234 0.000 0.254 9 K C -0.734 175.852 176.600 -0.024 0.000 0.933 9 K CA -0.366 55.909 56.287 -0.021 0.000 0.806 9 K CB 2.289 34.779 32.500 -0.016 0.000 1.301 9 K HN 0.620 nan 8.250 nan 0.000 0.432 10 G N 0.591 109.379 108.800 -0.021 0.000 2.975 10 G HA2 0.227 4.327 3.960 0.234 0.000 0.291 10 G HA3 0.227 4.327 3.960 0.234 0.000 0.291 10 G C -0.721 174.172 174.900 -0.011 0.000 1.334 10 G CA -0.540 44.549 45.100 -0.019 0.000 0.843 10 G HN 0.587 nan 8.290 nan 0.000 0.548 11 D N -0.447 119.949 120.400 -0.006 0.000 2.349 11 D HA 0.148 4.929 4.640 0.234 0.000 0.215 11 D C 1.411 177.711 176.300 -0.000 0.000 1.016 11 D CA 0.873 54.872 54.000 -0.001 0.000 0.870 11 D CB 0.855 41.657 40.800 0.003 0.000 0.917 11 D HN 0.379 nan 8.370 nan 0.000 0.524 12 G N 1.107 109.906 108.800 -0.002 0.000 3.247 12 G HA2 0.257 4.358 3.960 0.234 0.000 0.163 12 G HA3 0.257 4.358 3.960 0.234 0.000 0.163 12 G C -1.512 173.385 174.900 -0.006 0.000 1.206 12 G CA -0.311 44.789 45.100 -0.001 0.000 0.918 12 G HN -0.055 nan 8.290 nan 0.000 0.625 13 P HA 0.193 nan 4.420 nan 0.000 0.245 13 P C 0.233 177.518 177.300 -0.024 0.000 1.199 13 P CA 0.074 63.166 63.100 -0.014 0.000 0.807 13 P CB 0.366 32.060 31.700 -0.011 0.000 1.002 14 V N 3.190 123.086 119.914 -0.030 0.000 2.585 14 V HA 0.124 4.385 4.120 0.234 0.000 0.296 14 V C 0.520 176.590 176.094 -0.041 0.000 1.035 14 V CA 0.398 62.669 62.300 -0.048 0.000 1.084 14 V CB -0.005 31.782 31.823 -0.060 0.000 0.953 14 V HN 0.361 nan 8.190 nan 0.000 0.483 15 Q N 3.569 123.342 119.800 -0.045 0.000 2.472 15 Q HA 0.801 5.282 4.340 0.234 0.000 0.281 15 Q C -0.647 175.329 176.000 -0.040 0.000 0.997 15 Q CA -0.859 54.923 55.803 -0.035 0.000 0.828 15 Q CB 2.603 31.325 28.738 -0.026 0.000 1.443 15 Q HN 0.844 nan 8.270 nan 0.000 0.390 16 G N 0.300 109.082 108.800 -0.031 0.000 2.576 16 G HA2 0.574 4.675 3.960 0.234 0.000 0.290 16 G HA3 0.574 4.675 3.960 0.234 0.000 0.290 16 G C -1.578 173.300 174.900 -0.037 0.000 1.442 16 G CA -0.539 44.539 45.100 -0.037 0.000 0.792 16 G HN 0.465 nan 8.290 nan 0.000 0.491 17 T N 1.461 115.981 114.554 -0.057 0.000 2.809 17 T HA 0.568 5.058 4.350 0.234 0.000 0.284 17 T C -0.343 174.239 174.700 -0.196 0.000 0.992 17 T CA -0.377 61.653 62.100 -0.116 0.000 0.957 17 T CB 1.016 69.829 68.868 -0.092 0.000 0.942 17 T HN 0.382 nan 8.240 nan 0.000 0.439 18 I N 3.311 123.735 120.570 -0.243 0.000 2.441 18 I HA 0.425 4.736 4.170 0.234 0.000 0.295 18 I C -0.053 175.758 176.117 -0.509 0.000 0.994 18 I CA -0.800 60.324 61.300 -0.293 0.000 1.144 18 I CB 1.490 39.406 38.000 -0.141 0.000 1.314 18 I HN 0.687 nan 8.210 nan 0.000 0.445 19 H N 5.248 124.164 119.070 -0.256 0.000 2.492 19 H HA 0.647 5.340 4.556 0.229 0.000 0.345 19 H C -1.231 173.895 175.328 -0.336 0.000 1.136 19 H CA -0.232 55.728 56.048 -0.146 0.000 1.202 19 H CB 1.820 31.549 29.762 -0.056 0.000 1.524 19 H HN 0.314 nan 8.280 nan 0.000 0.506 20 F N 0.603 120.643 119.950 0.149 0.000 2.547 20 F HA 0.328 4.982 4.527 0.211 0.000 0.316 20 F C -0.146 175.705 175.800 0.085 0.000 1.121 20 F CA -0.690 57.368 58.000 0.098 0.000 0.911 20 F CB 2.060 41.095 39.000 0.059 0.000 1.179 20 F HN 0.458 nan 8.300 nan 0.000 0.443 21 E N 1.900 122.240 120.200 0.233 0.000 2.275 21 E HA 0.722 5.212 4.350 0.234 0.000 0.270 21 E C -1.366 175.309 176.600 0.125 0.000 0.882 21 E CA -0.947 55.541 56.400 0.148 0.000 0.758 21 E CB 1.891 31.647 29.700 0.094 0.000 1.195 21 E HN 0.755 nan 8.360 nan 0.000 0.419 22 A N 4.373 127.252 122.820 0.098 0.000 2.409 22 A HA 0.373 4.833 4.320 0.234 0.000 0.262 22 A C -0.351 177.270 177.584 0.062 0.000 1.113 22 A CA -0.015 52.069 52.037 0.079 0.000 0.790 22 A CB 0.391 19.428 19.000 0.061 0.000 1.046 22 A HN 0.522 nan 8.150 nan 0.000 0.496 23 K N 2.603 123.038 120.400 0.058 0.000 2.668 23 K HA 0.501 4.961 4.320 0.234 0.000 0.246 23 K C 0.574 177.198 176.600 0.041 0.000 0.976 23 K CA 0.382 56.696 56.287 0.045 0.000 0.902 23 K CB 0.804 33.330 32.500 0.043 0.000 1.172 23 K HN 1.801 nan 8.250 nan 0.000 0.452 24 G N 3.302 112.122 108.800 0.034 0.000 2.596 24 G HA2 -0.351 3.750 3.960 0.234 0.000 0.295 24 G HA3 -0.351 3.750 3.960 0.234 0.000 0.295 24 G C 0.011 174.933 174.900 0.036 0.000 1.240 24 G CA 0.548 45.667 45.100 0.031 0.000 0.985 24 G HN 0.832 nan 8.290 nan 0.000 0.555 25 D N 1.328 121.749 120.400 0.036 0.000 2.561 25 D HA 0.328 5.109 4.640 0.234 0.000 0.232 25 D C 1.042 177.371 176.300 0.049 0.000 1.198 25 D CA 1.066 55.091 54.000 0.041 0.000 0.826 25 D CB -0.607 40.214 40.800 0.036 0.000 0.992 25 D HN 0.969 nan 8.370 nan 0.000 0.490 26 T N -3.392 111.194 114.554 0.053 0.000 2.907 26 T HA 0.651 5.141 4.350 0.234 0.000 0.290 26 T C -0.607 174.142 174.700 0.081 0.000 1.066 26 T CA -0.821 61.317 62.100 0.064 0.000 1.012 26 T CB 2.066 70.968 68.868 0.057 0.000 1.184 26 T HN -0.139 nan 8.240 nan 0.000 0.522 27 V N 1.720 121.696 119.914 0.103 0.000 2.525 27 V HA 0.458 4.719 4.120 0.234 0.000 0.299 27 V C -0.385 175.792 176.094 0.139 0.000 1.034 27 V CA -0.845 61.539 62.300 0.140 0.000 0.863 27 V CB 1.803 33.739 31.823 0.189 0.000 0.999 27 V HN 0.911 nan 8.190 nan 0.000 0.423 28 V N 6.080 126.065 119.914 0.118 0.000 2.432 28 V HA 0.351 4.611 4.120 0.234 0.000 0.271 28 V C 0.048 176.179 176.094 0.062 0.000 1.046 28 V CA -0.376 61.972 62.300 0.080 0.000 0.945 28 V CB 1.495 33.350 31.823 0.055 0.000 0.992 28 V HN 0.604 nan 8.190 nan 0.000 0.471 29 V N 5.333 125.258 119.914 0.018 0.000 2.398 29 V HA 0.726 4.987 4.120 0.234 0.000 0.286 29 V C 0.372 176.410 176.094 -0.094 0.000 1.026 29 V CA -0.170 62.055 62.300 -0.124 0.000 0.868 29 V CB 1.496 33.276 31.823 -0.072 0.000 0.982 29 V HN 1.064 nan 8.190 nan 0.000 0.443 30 T N 1.010 115.491 114.554 -0.122 0.000 2.778 30 T HA 0.984 5.475 4.350 0.234 0.000 0.293 30 T C 0.002 174.686 174.700 -0.027 0.000 1.144 30 T CA -0.093 61.976 62.100 -0.052 0.000 1.010 30 T CB 2.031 70.894 68.868 -0.008 0.000 1.325 30 T HN 1.775 nan 8.240 nan 0.000 0.515 31 G N 0.258 109.064 108.800 0.010 0.000 2.280 31 G HA2 0.449 4.549 3.960 0.234 0.000 0.277 31 G HA3 0.449 4.549 3.960 0.234 0.000 0.277 31 G C -0.517 174.357 174.900 -0.042 0.000 1.288 31 G CA 0.307 45.429 45.100 0.038 0.000 1.075 31 G HN 2.296 nan 8.290 nan 0.000 0.480 32 S N -1.437 114.229 115.700 -0.058 0.000 2.588 32 S HA 0.803 5.413 4.470 0.234 0.000 0.269 32 S C -1.199 173.344 174.600 -0.095 0.000 1.157 32 S CA -0.545 57.604 58.200 -0.086 0.000 0.824 32 S CB 1.882 65.049 63.200 -0.055 0.000 1.126 32 S HN 1.358 nan 8.310 nan 0.000 0.464 33 I N 1.887 122.386 120.570 -0.119 0.000 2.533 33 I HA 0.563 4.873 4.170 0.234 0.000 0.290 33 I C -0.328 175.725 176.117 -0.107 0.000 1.056 33 I CA -0.549 60.682 61.300 -0.115 0.000 1.057 33 I CB 2.617 40.520 38.000 -0.161 0.000 1.240 33 I HN 0.959 nan 8.210 nan 0.000 0.423 34 T N 0.478 114.982 114.554 -0.083 0.000 2.908 34 T HA 0.718 5.208 4.350 0.234 0.000 0.290 34 T C 0.581 175.239 174.700 -0.071 0.000 1.034 34 T CA -0.067 61.990 62.100 -0.072 0.000 1.010 34 T CB 1.909 70.748 68.868 -0.048 0.000 1.068 34 T HN 1.123 nan 8.240 nan 0.000 0.481 35 G N 0.887 109.649 108.800 -0.062 0.000 2.144 35 G HA2 -0.160 3.940 3.960 0.234 0.000 0.218 35 G HA3 -0.160 3.940 3.960 0.234 0.000 0.218 35 G C -0.149 174.712 174.900 -0.065 0.000 0.988 35 G CA -0.068 45.001 45.100 -0.051 0.000 0.659 35 G HN 0.870 nan 8.290 nan 0.000 0.522 36 L N 1.574 122.731 121.223 -0.109 0.000 2.421 36 L HA 0.590 5.071 4.340 0.234 0.000 0.263 36 L C 1.527 178.378 176.870 -0.032 0.000 1.122 36 L CA -0.205 54.534 54.840 -0.168 0.000 0.804 36 L CB 1.036 42.852 42.059 -0.404 0.000 1.150 36 L HN 0.356 nan 8.230 nan 0.000 0.457 37 T N -1.789 112.823 114.554 0.096 0.000 2.899 37 T HA 0.162 4.652 4.350 0.234 0.000 0.295 37 T C -0.052 174.772 174.700 0.207 0.000 1.033 37 T CA -0.824 61.365 62.100 0.149 0.000 1.084 37 T CB 1.191 70.163 68.868 0.174 0.000 0.979 37 T HN 0.638 nan 8.240 nan 0.000 0.532 38 E N 0.778 121.046 120.200 0.113 0.000 2.437 38 E HA 0.413 4.903 4.350 0.234 0.000 0.263 38 E C 0.810 177.472 176.600 0.104 0.000 1.030 38 E CA 0.739 57.194 56.400 0.093 0.000 0.934 38 E CB -0.450 29.277 29.700 0.045 0.000 0.943 38 E HN 1.176 nan 8.360 nan 0.000 0.444 39 G N 3.377 112.232 108.800 0.092 0.000 2.396 39 G HA2 -0.161 3.940 3.960 0.234 0.000 0.254 39 G HA3 -0.161 3.940 3.960 0.234 0.000 0.254 39 G C -1.290 173.658 174.900 0.080 0.000 1.248 39 G CA -0.331 44.797 45.100 0.046 0.000 1.033 39 G HN 0.633 nan 8.290 nan 0.000 0.502 40 D N 0.577 120.967 120.400 -0.017 0.000 2.225 40 D HA 0.688 5.468 4.640 0.234 0.000 0.249 40 D C -0.165 176.045 176.300 -0.149 0.000 1.052 40 D CA 0.336 54.343 54.000 0.012 0.000 0.909 40 D CB 1.000 41.806 40.800 0.009 0.000 1.186 40 D HN 0.505 nan 8.370 nan 0.000 0.431 41 H N -0.816 118.274 119.070 0.034 0.000 2.934 41 H HA 0.489 5.182 4.556 0.229 0.000 0.340 41 H C 0.416 175.801 175.328 0.094 0.000 1.008 41 H CA -0.830 55.258 56.048 0.066 0.000 1.317 41 H CB 1.577 31.364 29.762 0.042 0.000 1.670 41 H HN 0.411 nan 8.280 nan 0.000 0.516 42 G N 1.564 110.495 108.800 0.218 0.000 2.391 42 G HA2 0.174 4.275 3.960 0.234 0.000 0.234 42 G HA3 0.174 4.275 3.960 0.234 0.000 0.234 42 G C -0.886 174.043 174.900 0.048 0.000 1.284 42 G CA 0.174 45.351 45.100 0.127 0.000 0.873 42 G HN 0.441 nan 8.290 nan 0.000 0.549 43 F N 2.788 122.531 119.950 -0.345 0.000 2.716 43 F HA 0.469 5.034 4.527 0.065 0.000 0.354 43 F C -0.204 175.493 175.800 -0.171 0.000 1.168 43 F CA -1.045 56.824 58.000 -0.218 0.000 1.045 43 F CB 0.913 39.890 39.000 -0.039 0.000 1.311 43 F HN 0.630 nan 8.300 nan 0.000 0.477 44 H N 2.694 121.731 119.070 -0.054 0.000 2.797 44 H HA 0.729 5.417 4.556 0.220 0.000 0.372 44 H C -1.208 174.062 175.328 -0.098 0.000 1.168 44 H CA -1.582 54.398 56.048 -0.114 0.000 1.163 44 H CB 2.199 31.841 29.762 -0.200 0.000 1.778 44 H HN 0.186 nan 8.280 nan 0.000 0.551 45 V N 2.337 122.319 119.914 0.113 0.000 2.370 45 V HA 0.126 4.386 4.120 0.234 0.000 0.279 45 V C 0.038 176.279 176.094 0.246 0.000 1.029 45 V CA -0.456 61.904 62.300 0.100 0.000 0.870 45 V CB 0.381 32.238 31.823 0.057 0.000 0.984 45 V HN 0.734 nan 8.190 nan 0.000 0.451 46 H N 2.624 121.704 119.070 0.017 0.000 2.488 46 H HA 0.212 4.904 4.556 0.226 0.000 0.347 46 H C 0.701 175.987 175.328 -0.070 0.000 1.174 46 H CA -0.511 55.571 56.048 0.056 0.000 1.307 46 H CB 2.047 31.864 29.762 0.092 0.000 1.517 46 H HN 0.645 nan 8.280 nan 0.000 0.554 47 Q N 1.360 121.119 119.800 -0.068 0.000 2.030 47 Q HA -0.121 4.359 4.340 0.234 0.000 0.204 47 Q C -0.417 175.250 176.000 -0.556 0.000 0.986 47 Q CA 1.557 57.118 55.803 -0.403 0.000 0.843 47 Q CB 0.207 28.471 28.738 -0.789 0.000 0.904 47 Q HN 0.329 nan 8.270 nan 0.000 0.420 48 F N -1.349 118.627 119.950 0.043 0.000 2.422 48 F HA 0.423 5.095 4.527 0.241 0.000 0.333 48 F C 0.887 176.681 175.800 -0.011 0.000 1.095 48 F CA -0.891 57.111 58.000 0.004 0.000 1.038 48 F CB 1.394 40.409 39.000 0.024 0.000 1.156 48 F HN -0.088 nan 8.300 nan 0.000 0.483 49 G N 1.007 109.902 108.800 0.158 0.000 3.741 49 G HA2 0.092 4.192 3.960 0.234 0.000 0.263 49 G HA3 0.092 4.192 3.960 0.234 0.000 0.263 49 G C -0.799 174.142 174.900 0.068 0.000 1.175 49 G CA -0.151 44.986 45.100 0.061 0.000 1.642 49 G HN 0.492 nan 8.290 nan 0.000 0.644 50 D N 0.400 120.863 120.400 0.105 0.000 2.427 50 D HA 0.124 4.905 4.640 0.234 0.000 0.226 50 D C 0.254 176.581 176.300 0.045 0.000 1.076 50 D CA -0.643 53.393 54.000 0.059 0.000 0.849 50 D CB 1.111 41.940 40.800 0.047 0.000 1.052 50 D HN 0.128 nan 8.370 nan 0.000 0.515 51 N N 1.821 120.533 118.700 0.020 0.000 2.273 51 N HA -0.038 4.843 4.740 0.234 0.000 0.231 51 N C 1.177 176.691 175.510 0.006 0.000 1.134 51 N CA 0.165 53.221 53.050 0.011 0.000 0.856 51 N CB 0.312 38.800 38.487 0.001 0.000 1.068 51 N HN 0.327 nan 8.380 nan 0.000 0.510 52 T N -2.478 112.079 114.554 0.005 0.000 2.977 52 T HA -0.087 4.404 4.350 0.234 0.000 0.271 52 T C 0.472 175.174 174.700 0.004 0.000 1.105 52 T CA 0.964 63.064 62.100 -0.000 0.000 1.116 52 T CB -0.073 68.790 68.868 -0.008 0.000 0.878 52 T HN 0.207 nan 8.240 nan 0.000 0.509 53 Q N 1.090 120.897 119.800 0.010 0.000 3.048 53 Q HA 0.454 4.935 4.340 0.234 0.000 0.337 53 Q C 0.875 176.884 176.000 0.016 0.000 0.845 53 Q CA -0.240 55.572 55.803 0.013 0.000 0.942 53 Q CB 0.975 29.724 28.738 0.019 0.000 1.454 53 Q HN 0.498 nan 8.270 nan 0.000 0.392 54 G N 0.680 109.485 108.800 0.008 0.000 2.581 54 G HA2 -0.379 3.722 3.960 0.234 0.000 0.291 54 G HA3 -0.379 3.722 3.960 0.234 0.000 0.291 54 G C 0.751 175.653 174.900 0.003 0.000 1.277 54 G CA 0.269 45.371 45.100 0.003 0.000 0.959 54 G HN 0.575 nan 8.290 nan 0.000 0.554 55 c N 0.385 118.980 118.600 -0.007 0.000 2.562 55 c HA 0.247 4.957 4.570 0.234 0.000 0.266 55 c C 2.967 177.076 174.090 0.031 0.000 1.382 55 c CA 1.274 57.589 56.329 -0.023 0.000 1.742 55 c CB -1.521 40.941 42.510 -0.081 0.000 1.812 55 c HN 0.798 nan 8.230 nan 0.000 0.559 56 T N 1.952 116.539 114.554 0.055 0.000 2.737 56 T HA -0.137 4.353 4.350 0.234 0.000 0.265 56 T C 1.949 176.717 174.700 0.114 0.000 1.038 56 T CA 2.080 64.234 62.100 0.090 0.000 1.144 56 T CB -0.360 68.548 68.868 0.066 0.000 0.866 56 T HN 0.742 nan 8.240 nan 0.000 0.434 57 S N 1.748 117.501 115.700 0.087 0.000 2.595 57 S HA 0.162 4.773 4.470 0.234 0.000 0.235 57 S C 2.148 176.849 174.600 0.170 0.000 0.974 57 S CA 0.513 58.771 58.200 0.096 0.000 0.942 57 S CB -0.463 62.766 63.200 0.049 0.000 0.766 57 S HN 0.510 nan 8.310 nan 0.000 0.536 58 A N 1.524 124.461 122.820 0.194 0.000 2.066 58 A HA 0.475 4.936 4.320 0.234 0.000 0.218 58 A C 1.605 179.421 177.584 0.385 0.000 1.157 58 A CA 0.789 52.985 52.037 0.265 0.000 0.670 58 A CB -1.188 17.918 19.000 0.177 0.000 0.804 58 A HN 1.383 nan 8.150 nan 0.000 0.453 59 G N -0.968 108.049 108.800 0.361 0.000 2.632 59 G HA2 -0.140 3.960 3.960 0.234 0.000 0.224 59 G HA3 -0.140 3.960 3.960 0.234 0.000 0.224 59 G C -2.549 172.435 174.900 0.140 0.000 1.341 59 G CA -0.248 45.035 45.100 0.306 0.000 0.880 59 G HN 0.510 nan 8.290 nan 0.000 0.566 60 P HA 0.245 nan 4.420 nan 0.000 0.279 60 P C -0.192 176.928 177.300 -0.300 0.000 1.282 60 P CA -0.298 62.680 63.100 -0.203 0.000 0.788 60 P CB 0.300 31.890 31.700 -0.183 0.000 1.139 61 H N -0.885 117.896 119.070 -0.483 0.000 2.848 61 H HA 0.042 4.750 4.556 0.255 0.000 0.341 61 H C 0.095 175.269 175.328 -0.256 0.000 1.060 61 H CA -0.668 55.143 56.048 -0.395 0.000 1.444 61 H CB -0.005 29.594 29.762 -0.271 0.000 1.446 61 H HN 0.278 nan 8.280 nan 0.000 0.583 62 F N 3.672 123.538 119.950 -0.139 0.000 2.571 62 F HA -0.075 4.584 4.527 0.219 0.000 0.390 62 F C 0.272 175.969 175.800 -0.172 0.000 1.043 62 F CA -0.175 57.725 58.000 -0.166 0.000 1.164 62 F CB -0.217 38.722 39.000 -0.102 0.000 1.049 62 F HN 0.500 nan 8.300 nan 0.000 0.552 63 N N 7.916 126.283 118.700 -0.556 0.000 2.711 63 N HA 0.298 5.179 4.740 0.234 0.000 0.263 63 N C -2.033 173.135 175.510 -0.571 0.000 1.667 63 N CA -1.421 51.305 53.050 -0.540 0.000 0.785 63 N CB 0.591 38.773 38.487 -0.508 0.000 1.231 63 N HN 0.256 nan 8.380 nan 0.000 0.503 64 P HA -0.069 nan 4.420 nan 0.000 0.220 64 P C 0.687 177.621 177.300 -0.609 0.000 1.148 64 P CA 0.796 63.408 63.100 -0.813 0.000 0.803 64 P CB 0.542 31.299 31.700 -1.571 0.000 0.782 65 L N -0.447 120.467 121.223 -0.515 0.000 2.629 65 L HA 0.148 4.629 4.340 0.234 0.000 0.230 65 L C 0.296 177.059 176.870 -0.179 0.000 1.151 65 L CA -0.171 54.485 54.840 -0.308 0.000 0.924 65 L CB -0.737 41.163 42.059 -0.265 0.000 1.137 65 L HN -0.161 nan 8.230 nan 0.000 0.457 66 S N 0.557 116.153 115.700 -0.172 0.000 3.405 66 S HA -0.194 4.416 4.470 0.234 0.000 0.373 66 S C 0.158 174.734 174.600 -0.041 0.000 0.939 66 S CA 0.950 59.093 58.200 -0.094 0.000 1.295 66 S CB -1.356 61.798 63.200 -0.076 0.000 0.919 66 S HN 0.508 nan 8.310 nan 0.000 0.535 67 K N 0.424 120.827 120.400 0.005 0.000 2.316 67 K HA 0.525 4.986 4.320 0.234 0.000 0.234 67 K C 0.146 176.787 176.600 0.068 0.000 1.054 67 K CA -1.160 55.133 56.287 0.010 0.000 0.879 67 K CB 1.204 33.683 32.500 -0.036 0.000 1.252 67 K HN 0.118 nan 8.250 nan 0.000 0.471 68 K N 0.767 121.137 120.400 -0.049 0.000 2.090 68 K HA 0.123 4.584 4.320 0.234 0.000 0.250 68 K C -0.297 176.013 176.600 -0.484 0.000 1.004 68 K CA -0.521 55.700 56.287 -0.110 0.000 0.919 68 K CB 0.571 33.028 32.500 -0.072 0.000 1.045 68 K HN 0.500 nan 8.250 nan 0.000 0.471 69 H N -0.530 118.119 119.070 -0.701 0.000 2.848 69 H HA 0.271 4.968 4.556 0.235 0.000 0.341 69 H C 0.025 175.145 175.328 -0.348 0.000 1.060 69 H CA 0.843 56.417 56.048 -0.790 0.000 1.444 69 H CB 0.588 30.144 29.762 -0.343 0.000 1.446 69 H HN 0.661 nan 8.280 nan 0.000 0.583 70 G N 1.974 110.221 108.800 -0.922 0.000 2.846 70 G HA2 0.514 4.614 3.960 0.234 0.000 0.299 70 G HA3 0.514 4.614 3.960 0.234 0.000 0.299 70 G C -0.493 174.077 174.900 -0.550 0.000 1.242 70 G CA -0.533 44.225 45.100 -0.570 0.000 0.800 70 G HN 0.913 nan 8.290 nan 0.000 0.538 71 G N -0.797 107.855 108.800 -0.247 0.000 2.509 71 G HA2 0.615 4.716 3.960 0.234 0.000 0.328 71 G HA3 0.615 4.716 3.960 0.234 0.000 0.328 71 G C -1.013 173.840 174.900 -0.079 0.000 1.194 71 G CA -0.900 44.127 45.100 -0.121 0.000 0.967 71 G HN 0.335 nan 8.290 nan 0.000 0.488 72 P HA -0.168 nan 4.420 nan 0.000 0.216 72 P C 1.149 178.445 177.300 -0.006 0.000 1.153 72 P CA 1.442 64.546 63.100 0.007 0.000 0.858 72 P CB 0.248 31.977 31.700 0.047 0.000 0.789 73 K N -0.835 119.561 120.400 -0.008 0.000 2.439 73 K HA -0.006 4.455 4.320 0.234 0.000 0.197 73 K C 0.468 177.053 176.600 -0.025 0.000 1.041 73 K CA 0.344 56.625 56.287 -0.010 0.000 0.970 73 K CB -0.322 32.175 32.500 -0.004 0.000 0.773 73 K HN 0.255 nan 8.250 nan 0.000 0.479 74 D N 1.113 121.486 120.400 -0.045 0.000 2.341 74 D HA -0.030 4.751 4.640 0.234 0.000 0.245 74 D C 0.824 177.089 176.300 -0.057 0.000 1.106 74 D CA 0.094 54.060 54.000 -0.057 0.000 0.905 74 D CB 1.471 42.218 40.800 -0.087 0.000 1.202 74 D HN 0.109 nan 8.370 nan 0.000 0.426 75 E N 0.729 120.899 120.200 -0.050 0.000 2.158 75 E HA -0.167 4.324 4.350 0.234 0.000 0.191 75 E C 0.023 176.585 176.600 -0.063 0.000 0.982 75 E CA 0.509 56.881 56.400 -0.047 0.000 0.823 75 E CB 0.321 29.999 29.700 -0.036 0.000 0.766 75 E HN 0.256 nan 8.360 nan 0.000 0.468 76 E N 1.031 121.185 120.200 -0.077 0.000 1.986 76 E HA 0.146 4.636 4.350 0.234 0.000 0.264 76 E C -1.044 175.467 176.600 -0.150 0.000 1.023 76 E CA -0.367 55.975 56.400 -0.096 0.000 0.834 76 E CB 0.213 29.863 29.700 -0.083 0.000 1.111 76 E HN 0.241 nan 8.360 nan 0.000 0.417 77 R N 1.703 122.105 120.500 -0.162 0.000 2.752 77 R HA 0.492 4.973 4.340 0.234 0.000 0.271 77 R C -0.837 175.363 176.300 -0.166 0.000 1.026 77 R CA -0.966 54.989 56.100 -0.241 0.000 0.901 77 R CB 0.806 30.997 30.300 -0.183 0.000 1.243 77 R HN 0.325 nan 8.270 nan 0.000 0.463 78 H N -0.445 118.559 119.070 -0.110 0.000 2.505 78 H HA 0.165 4.857 4.556 0.228 0.000 0.351 78 H C 1.011 176.269 175.328 -0.117 0.000 1.151 78 H CA -0.844 55.136 56.048 -0.112 0.000 1.339 78 H CB 1.952 31.696 29.762 -0.030 0.000 1.483 78 H HN 0.267 nan 8.280 nan 0.000 0.558 79 V N 2.289 122.171 119.914 -0.054 0.000 2.392 79 V HA -0.222 4.039 4.120 0.234 0.000 0.249 79 V C 2.291 178.432 176.094 0.078 0.000 1.059 79 V CA 2.361 64.630 62.300 -0.051 0.000 1.051 79 V CB -0.711 30.988 31.823 -0.207 0.000 0.658 79 V HN 1.078 nan 8.190 nan 0.000 0.455 80 G N -0.663 108.208 108.800 0.120 0.000 2.776 80 G HA2 -0.096 4.005 3.960 0.234 0.000 0.209 80 G HA3 -0.096 4.005 3.960 0.234 0.000 0.209 80 G C 0.254 175.202 174.900 0.079 0.000 1.145 80 G CA -0.012 45.174 45.100 0.143 0.000 0.791 80 G HN 0.458 nan 8.290 nan 0.000 0.530 81 D N 0.836 121.276 120.400 0.067 0.000 2.416 81 D HA 0.172 4.952 4.640 0.234 0.000 0.240 81 D C 1.181 177.547 176.300 0.109 0.000 1.250 81 D CA 0.026 54.055 54.000 0.049 0.000 0.967 81 D CB 0.977 41.722 40.800 -0.093 0.000 1.059 81 D HN 0.153 nan 8.370 nan 0.000 0.512 82 L N 1.076 122.421 121.223 0.203 0.000 2.628 82 L HA 0.217 4.698 4.340 0.234 0.000 0.229 82 L C 1.596 178.622 176.870 0.260 0.000 1.137 82 L CA -0.177 54.794 54.840 0.218 0.000 0.909 82 L CB -0.240 41.963 42.059 0.240 0.000 1.137 82 L HN 0.515 nan 8.230 nan 0.000 0.470 83 G N 0.952 109.912 108.800 0.267 0.000 2.509 83 G HA2 -0.252 3.849 3.960 0.234 0.000 0.256 83 G HA3 -0.252 3.849 3.960 0.234 0.000 0.256 83 G C -0.215 174.837 174.900 0.254 0.000 1.152 83 G CA -0.401 44.837 45.100 0.231 0.000 0.951 83 G HN 0.286 nan 8.290 nan 0.000 0.559 84 N N 0.240 119.043 118.700 0.170 0.000 2.238 84 N HA 0.598 5.479 4.740 0.234 0.000 0.302 84 N C -0.173 175.363 175.510 0.044 0.000 1.072 84 N CA 0.274 53.401 53.050 0.128 0.000 0.792 84 N CB 2.400 40.945 38.487 0.096 0.000 1.425 84 N HN 1.239 nan 8.380 nan 0.000 0.478 85 V N -1.076 118.829 119.914 -0.016 0.000 2.667 85 V HA 0.678 4.938 4.120 0.234 0.000 0.308 85 V C 0.141 176.222 176.094 -0.022 0.000 1.048 85 V CA -0.447 61.770 62.300 -0.138 0.000 0.928 85 V CB 1.627 33.201 31.823 -0.415 0.000 1.004 85 V HN 0.517 nan 8.190 nan 0.000 0.444 86 T N 3.737 118.271 114.554 -0.034 0.000 2.758 86 T HA 0.738 5.229 4.350 0.234 0.000 0.285 86 T C 0.119 174.818 174.700 -0.001 0.000 0.981 86 T CA 0.127 62.237 62.100 0.016 0.000 0.965 86 T CB 1.158 70.028 68.868 0.003 0.000 0.927 86 T HN 1.311 nan 8.240 nan 0.000 0.448 87 A N 3.679 126.527 122.820 0.047 0.000 2.309 87 A HA 0.624 5.085 4.320 0.234 0.000 0.298 87 A C 0.450 178.045 177.584 0.018 0.000 1.165 87 A CA -0.901 51.139 52.037 0.005 0.000 0.821 87 A CB 0.341 19.341 19.000 -0.000 0.000 1.102 87 A HN 0.863 nan 8.150 nan 0.000 0.500 88 D N 1.824 122.222 120.400 -0.004 0.000 2.348 88 D HA 0.101 4.882 4.640 0.234 0.000 0.272 88 D C 0.781 177.086 176.300 0.008 0.000 1.237 88 D CA -0.084 53.916 54.000 0.000 0.000 1.042 88 D CB 0.254 41.049 40.800 -0.009 0.000 1.117 88 D HN 0.430 nan 8.370 nan 0.000 0.548 89 K N -1.044 119.359 120.400 0.005 0.000 2.217 89 K HA -0.023 4.438 4.320 0.234 0.000 0.202 89 K C 0.997 177.599 176.600 0.004 0.000 1.051 89 K CA 0.746 57.037 56.287 0.007 0.000 0.952 89 K CB -0.313 32.189 32.500 0.004 0.000 0.736 89 K HN 0.280 nan 8.250 nan 0.000 0.453 90 N N 0.333 119.031 118.700 -0.003 0.000 2.461 90 N HA 0.010 4.891 4.740 0.234 0.000 0.188 90 N C 0.714 176.215 175.510 -0.014 0.000 1.134 90 N CA 0.779 53.824 53.050 -0.008 0.000 0.878 90 N CB 0.565 39.046 38.487 -0.011 0.000 0.972 90 N HN 0.364 nan 8.380 nan 0.000 0.456 91 G N -0.347 108.446 108.800 -0.012 0.000 2.176 91 G HA2 -0.254 3.846 3.960 0.234 0.000 0.252 91 G HA3 -0.254 3.846 3.960 0.234 0.000 0.252 91 G C -0.338 174.529 174.900 -0.056 0.000 1.024 91 G CA 0.322 45.407 45.100 -0.026 0.000 0.755 91 G HN 0.202 nan 8.290 nan 0.000 0.507 92 V N 0.119 120.004 119.914 -0.049 0.000 2.435 92 V HA 0.819 5.079 4.120 0.234 0.000 0.290 92 V C 0.505 176.556 176.094 -0.072 0.000 1.030 92 V CA -0.253 62.009 62.300 -0.063 0.000 0.881 92 V CB 1.740 33.535 31.823 -0.047 0.000 0.983 92 V HN 1.180 nan 8.190 nan 0.000 0.445 93 A N 6.272 129.029 122.820 -0.103 0.000 2.304 93 A HA 0.804 5.264 4.320 0.234 0.000 0.314 93 A C -0.672 176.835 177.584 -0.128 0.000 1.187 93 A CA -0.530 51.435 52.037 -0.119 0.000 0.810 93 A CB 0.586 19.486 19.000 -0.168 0.000 1.183 93 A HN 0.629 nan 8.150 nan 0.000 0.487 94 I N 3.794 124.301 120.570 -0.105 0.000 2.315 94 I HA 0.217 4.528 4.170 0.234 0.000 0.291 94 I C 0.024 176.065 176.117 -0.128 0.000 1.006 94 I CA -0.349 60.892 61.300 -0.098 0.000 1.265 94 I CB 1.005 38.967 38.000 -0.064 0.000 1.387 94 I HN 0.288 nan 8.210 nan 0.000 0.475 95 V N 6.148 125.966 119.914 -0.160 0.000 2.530 95 V HA 0.301 4.562 4.120 0.234 0.000 0.282 95 V C 0.286 176.314 176.094 -0.110 0.000 1.048 95 V CA -0.156 62.025 62.300 -0.198 0.000 0.997 95 V CB 1.289 32.944 31.823 -0.279 0.000 0.987 95 V HN 0.729 nan 8.190 nan 0.000 0.477 96 D N 4.805 125.155 120.400 -0.082 0.000 2.312 96 D HA 0.378 5.159 4.640 0.234 0.000 0.229 96 D C -1.320 174.974 176.300 -0.010 0.000 1.337 96 D CA -0.196 53.781 54.000 -0.038 0.000 0.964 96 D CB 1.111 41.892 40.800 -0.031 0.000 1.456 96 D HN 0.420 nan 8.370 nan 0.000 0.547 97 I N 1.752 122.331 120.570 0.015 0.000 2.647 97 I HA 0.428 4.738 4.170 0.234 0.000 0.295 97 I C -0.407 175.745 176.117 0.057 0.000 1.078 97 I CA -1.082 60.249 61.300 0.051 0.000 1.048 97 I CB 2.734 40.798 38.000 0.107 0.000 1.239 97 I HN -0.023 nan 8.210 nan 0.000 0.421 98 V N 3.775 123.724 119.914 0.058 0.000 2.407 98 V HA 0.345 4.606 4.120 0.234 0.000 0.291 98 V C -1.020 175.115 176.094 0.069 0.000 1.018 98 V CA -0.400 61.936 62.300 0.060 0.000 0.842 98 V CB 1.734 33.583 31.823 0.044 0.000 0.996 98 V HN 0.694 nan 8.190 nan 0.000 0.426 99 D N 5.798 126.250 120.400 0.087 0.000 2.362 99 D HA 0.593 5.373 4.640 0.234 0.000 0.247 99 D C -1.882 174.464 176.300 0.076 0.000 1.050 99 D CA -1.670 52.381 54.000 0.085 0.000 0.839 99 D CB 3.292 44.159 40.800 0.112 0.000 1.283 99 D HN 0.283 nan 8.370 nan 0.000 0.477 100 P HA 0.071 nan 4.420 nan 0.000 0.267 100 P C 0.689 178.021 177.300 0.053 0.000 1.289 100 P CA -0.062 63.068 63.100 0.051 0.000 0.866 100 P CB 0.777 32.498 31.700 0.035 0.000 1.309 101 L N 0.377 121.635 121.223 0.058 0.000 2.362 101 L HA 0.281 4.762 4.340 0.234 0.000 0.204 101 L C 1.328 178.251 176.870 0.088 0.000 1.060 101 L CA 0.317 55.189 54.840 0.055 0.000 0.827 101 L CB -0.572 41.504 42.059 0.029 0.000 1.027 101 L HN -0.171 nan 8.230 nan 0.000 0.474 102 I N -2.027 118.610 120.570 0.112 0.000 2.779 102 I HA 0.377 4.688 4.170 0.234 0.000 0.285 102 I C 0.344 176.534 176.117 0.121 0.000 1.134 102 I CA 0.035 61.421 61.300 0.142 0.000 1.398 102 I CB 0.812 38.900 38.000 0.147 0.000 1.404 102 I HN 0.015 nan 8.210 nan 0.000 0.587 103 S N 3.722 119.491 115.700 0.115 0.000 2.595 103 S HA 0.579 5.189 4.470 0.234 0.000 0.281 103 S C 0.031 174.649 174.600 0.031 0.000 1.117 103 S CA -0.895 57.355 58.200 0.082 0.000 0.873 103 S CB 1.729 64.987 63.200 0.098 0.000 1.108 103 S HN 0.721 nan 8.310 nan 0.000 0.477 104 L N 2.499 123.732 121.223 0.016 0.000 2.667 104 L HA 0.347 4.828 4.340 0.234 0.000 0.232 104 L C 0.340 177.198 176.870 -0.021 0.000 1.138 104 L CA -0.059 54.766 54.840 -0.026 0.000 0.921 104 L CB -0.004 42.050 42.059 -0.010 0.000 1.180 104 L HN 0.710 nan 8.230 nan 0.000 0.487 105 S N -1.774 113.925 115.700 -0.001 0.000 2.625 105 S HA 0.821 5.432 4.470 0.234 0.000 0.271 105 S C -0.117 174.481 174.600 -0.003 0.000 1.161 105 S CA -0.187 58.008 58.200 -0.008 0.000 0.820 105 S CB 2.076 65.274 63.200 -0.003 0.000 1.137 105 S HN 0.292 nan 8.310 nan 0.000 0.470 106 G N 0.874 109.659 108.800 -0.025 0.000 2.782 106 G HA2 -0.160 3.941 3.960 0.234 0.000 0.228 106 G HA3 -0.160 3.941 3.960 0.234 0.000 0.228 106 G C 0.136 174.977 174.900 -0.097 0.000 1.372 106 G CA 0.135 45.207 45.100 -0.047 0.000 0.862 106 G HN 0.968 nan 8.290 nan 0.000 0.547 107 E N -0.717 119.354 120.200 -0.214 0.000 2.483 107 E HA -0.132 4.359 4.350 0.234 0.000 0.205 107 E C 0.034 176.233 176.600 -0.669 0.000 1.075 107 E CA 1.466 57.527 56.400 -0.565 0.000 0.889 107 E CB -0.145 28.983 29.700 -0.955 0.000 0.816 107 E HN 0.423 nan 8.360 nan 0.000 0.567 108 Y N -1.288 119.095 120.300 0.139 0.000 2.911 108 Y HA 0.132 4.821 4.550 0.232 0.000 0.257 108 Y C -0.131 175.909 175.900 0.233 0.000 0.920 108 Y CA -0.684 57.608 58.100 0.319 0.000 1.134 108 Y CB 0.211 38.801 38.460 0.217 0.000 1.200 108 Y HN -0.204 nan 8.280 nan 0.000 0.625 109 S N 0.998 116.777 115.700 0.132 0.000 2.592 109 S HA 0.376 4.987 4.470 0.234 0.000 0.271 109 S C 1.230 175.752 174.600 -0.130 0.000 1.326 109 S CA -0.351 57.852 58.200 0.004 0.000 1.024 109 S CB 0.463 63.633 63.200 -0.050 0.000 0.921 109 S HN 0.530 nan 8.310 nan 0.000 0.527 110 I N 1.890 122.349 120.570 -0.186 0.000 3.956 110 I HA 0.439 4.749 4.170 0.234 0.000 0.333 110 I C 0.027 175.944 176.117 -0.335 0.000 1.302 110 I CA -0.304 60.791 61.300 -0.342 0.000 1.122 110 I CB -0.033 37.797 38.000 -0.285 0.000 1.013 110 I HN 0.411 nan 8.210 nan 0.000 0.405 111 I N 3.631 124.049 120.570 -0.254 0.000 2.598 111 I HA 0.177 4.488 4.170 0.234 0.000 0.284 111 I C 1.429 177.441 176.117 -0.175 0.000 1.140 111 I CA 1.222 62.395 61.300 -0.210 0.000 1.420 111 I CB 0.551 38.465 38.000 -0.144 0.000 1.387 111 I HN 0.574 nan 8.210 nan 0.000 0.553 112 G N 5.254 113.963 108.800 -0.151 0.000 2.175 112 G HA2 -0.215 3.885 3.960 0.234 0.000 0.244 112 G HA3 -0.215 3.885 3.960 0.234 0.000 0.244 112 G C 0.399 175.232 174.900 -0.112 0.000 0.982 112 G CA -0.361 44.676 45.100 -0.105 0.000 0.641 112 G HN 0.593 nan 8.290 nan 0.000 0.527 113 R N -0.408 119.982 120.500 -0.183 0.000 2.719 113 R HA 0.706 5.186 4.340 0.234 0.000 0.233 113 R C -0.494 175.731 176.300 -0.124 0.000 1.257 113 R CA -0.299 55.688 56.100 -0.188 0.000 1.109 113 R CB 0.662 30.741 30.300 -0.368 0.000 1.447 113 R HN 0.116 nan 8.270 nan 0.000 0.537 114 T N 1.465 115.973 114.554 -0.077 0.000 2.797 114 T HA 0.322 4.812 4.350 0.234 0.000 0.279 114 T C -0.429 174.223 174.700 -0.079 0.000 0.991 114 T CA -0.605 61.460 62.100 -0.059 0.000 0.979 114 T CB 1.129 69.982 68.868 -0.026 0.000 0.943 114 T HN 0.095 nan 8.240 nan 0.000 0.444 115 M N 3.572 123.114 119.600 -0.096 0.000 2.188 115 M HA 0.478 5.099 4.480 0.234 0.000 0.357 115 M C -0.779 175.406 176.300 -0.193 0.000 1.204 115 M CA -1.080 54.136 55.300 -0.139 0.000 1.095 115 M CB 0.860 33.429 32.600 -0.052 0.000 1.604 115 M HN 0.315 nan 8.290 nan 0.000 0.464 116 V N 4.557 124.306 119.914 -0.276 0.000 2.531 116 V HA 0.529 4.789 4.120 0.234 0.000 0.301 116 V C -0.962 174.979 176.094 -0.255 0.000 1.034 116 V CA -0.917 61.179 62.300 -0.341 0.000 0.865 116 V CB 2.385 33.815 31.823 -0.654 0.000 0.995 116 V HN 0.599 nan 8.190 nan 0.000 0.424 117 V N 5.748 125.567 119.914 -0.159 0.000 2.398 117 V HA 0.563 4.824 4.120 0.234 0.000 0.286 117 V C -0.196 175.818 176.094 -0.133 0.000 1.026 117 V CA -0.304 61.995 62.300 -0.001 0.000 0.868 117 V CB 1.288 33.172 31.823 0.101 0.000 0.982 117 V HN 0.878 nan 8.190 nan 0.000 0.443 118 H N 3.849 122.979 119.070 0.101 0.000 2.495 118 H HA 0.264 4.956 4.556 0.226 0.000 0.350 118 H C 0.792 176.258 175.328 0.230 0.000 1.202 118 H CA 0.183 56.313 56.048 0.136 0.000 1.322 118 H CB 1.723 31.562 29.762 0.128 0.000 1.544 118 H HN 0.825 nan 8.280 nan 0.000 0.565 119 E N 1.371 121.766 120.200 0.326 0.000 2.072 119 E HA -0.080 4.411 4.350 0.234 0.000 0.191 119 E C -0.350 176.305 176.600 0.092 0.000 0.985 119 E CA 1.008 57.551 56.400 0.237 0.000 0.801 119 E CB 0.359 30.154 29.700 0.158 0.000 0.750 119 E HN 0.429 nan 8.360 nan 0.000 0.452 120 K N 0.466 120.901 120.400 0.059 0.000 2.258 120 K HA 0.417 4.878 4.320 0.234 0.000 0.236 120 K C -2.618 173.950 176.600 -0.053 0.000 1.008 120 K CA -2.381 53.870 56.287 -0.060 0.000 0.869 120 K CB 1.637 34.128 32.500 -0.015 0.000 1.171 120 K HN -0.092 nan 8.250 nan 0.000 0.447 121 P HA -0.023 nan 4.420 nan 0.000 0.272 121 P C -1.166 176.166 177.300 0.052 0.000 1.223 121 P CA -0.090 63.001 63.100 -0.014 0.000 0.784 121 P CB 0.462 32.145 31.700 -0.028 0.000 0.923 122 D N 1.217 121.689 120.400 0.120 0.000 2.295 122 D HA 0.022 4.803 4.640 0.234 0.000 0.248 122 D C 0.467 176.859 176.300 0.153 0.000 1.154 122 D CA -0.223 53.892 54.000 0.193 0.000 0.857 122 D CB 0.426 41.444 40.800 0.364 0.000 1.117 122 D HN 0.319 nan 8.370 nan 0.000 0.468 123 D N 3.599 124.075 120.400 0.128 0.000 2.363 123 D HA -0.057 4.723 4.640 0.234 0.000 0.226 123 D C 0.922 177.290 176.300 0.113 0.000 1.020 123 D CA 0.024 54.080 54.000 0.093 0.000 0.892 123 D CB -0.474 40.358 40.800 0.053 0.000 0.900 123 D HN 0.532 nan 8.370 nan 0.000 0.531 124 L N -1.247 120.093 121.223 0.195 0.000 3.717 124 L HA -0.192 4.288 4.340 0.234 0.000 0.411 124 L C 1.169 178.071 176.870 0.054 0.000 1.233 124 L CA 0.058 54.956 54.840 0.096 0.000 0.917 124 L CB -2.360 39.717 42.059 0.029 0.000 1.902 124 L HN 0.405 nan 8.230 nan 0.000 0.894 125 G N 0.225 109.143 108.800 0.197 0.000 2.198 125 G HA2 -0.329 3.771 3.960 0.234 0.000 0.260 125 G HA3 -0.329 3.771 3.960 0.234 0.000 0.260 125 G C 0.578 175.504 174.900 0.042 0.000 1.025 125 G CA 0.691 45.867 45.100 0.127 0.000 0.769 125 G HN 0.636 nan 8.290 nan 0.000 0.507 126 R N -0.862 119.663 120.500 0.042 0.000 2.615 126 R HA 0.319 4.799 4.340 0.234 0.000 0.448 126 R C 1.935 178.246 176.300 0.018 0.000 1.009 126 R CA 0.250 56.361 56.100 0.020 0.000 1.111 126 R CB 0.568 30.876 30.300 0.014 0.000 1.461 126 R HN 0.263 nan 8.270 nan 0.000 0.587 127 G N -0.275 108.538 108.800 0.020 0.000 2.777 127 G HA2 0.175 4.275 3.960 0.234 0.000 0.211 127 G HA3 0.175 4.275 3.960 0.234 0.000 0.211 127 G C 1.051 175.953 174.900 0.003 0.000 1.149 127 G CA 0.626 45.733 45.100 0.011 0.000 0.785 127 G HN 0.433 nan 8.290 nan 0.000 0.536 128 G N -0.292 108.510 108.800 0.002 0.000 2.175 128 G HA2 -0.270 3.830 3.960 0.234 0.000 0.244 128 G HA3 -0.270 3.830 3.960 0.234 0.000 0.244 128 G C 0.255 175.152 174.900 -0.005 0.000 0.982 128 G CA 0.603 45.702 45.100 -0.002 0.000 0.641 128 G HN 1.007 nan 8.290 nan 0.000 0.527 129 N N -1.468 117.227 118.700 -0.007 0.000 3.294 129 N HA 0.681 5.562 4.740 0.234 0.000 0.355 129 N C 0.665 176.165 175.510 -0.015 0.000 1.497 129 N CA -0.264 52.780 53.050 -0.011 0.000 0.707 129 N CB 0.410 38.889 38.487 -0.013 0.000 1.732 129 N HN -0.103 nan 8.380 nan 0.000 0.640 130 E N -0.901 119.287 120.200 -0.020 0.000 2.250 130 E HA -0.001 4.490 4.350 0.234 0.000 0.192 130 E C 0.891 177.468 176.600 -0.039 0.000 0.986 130 E CA 0.515 56.900 56.400 -0.024 0.000 0.849 130 E CB -0.008 29.679 29.700 -0.021 0.000 0.797 130 E HN 0.619 nan 8.360 nan 0.000 0.482 131 E N 0.086 120.259 120.200 -0.046 0.000 2.427 131 E HA -0.014 4.477 4.350 0.234 0.000 0.196 131 E C 1.727 178.267 176.600 -0.101 0.000 1.028 131 E CA 0.515 56.871 56.400 -0.073 0.000 0.864 131 E CB -0.124 29.540 29.700 -0.059 0.000 0.813 131 E HN 0.099 nan 8.360 nan 0.000 0.514 132 S N -1.008 114.654 115.700 -0.063 0.000 2.414 132 S HA -0.070 4.540 4.470 0.234 0.000 0.227 132 S C 1.422 176.011 174.600 -0.018 0.000 1.022 132 S CA 1.363 59.535 58.200 -0.045 0.000 0.958 132 S CB -0.222 62.976 63.200 -0.004 0.000 0.797 132 S HN 0.373 nan 8.310 nan 0.000 0.493 133 T N -1.444 113.101 114.554 -0.014 0.000 3.258 133 T HA 0.517 5.007 4.350 0.234 0.000 0.259 133 T C 0.527 175.237 174.700 0.016 0.000 0.963 133 T CA -0.533 61.587 62.100 0.033 0.000 0.919 133 T CB 0.477 69.351 68.868 0.010 0.000 1.110 133 T HN 0.266 nan 8.240 nan 0.000 0.550 134 K N 0.301 120.648 120.400 -0.088 0.000 2.770 134 K HA 0.104 4.565 4.320 0.234 0.000 0.195 134 K C 1.645 178.023 176.600 -0.370 0.000 1.515 134 K CA 0.729 56.967 56.287 -0.082 0.000 1.199 134 K CB 0.874 33.308 32.500 -0.110 0.000 1.681 134 K HN 0.331 nan 8.250 nan 0.000 0.586 135 T N -3.759 110.464 114.554 -0.553 0.000 3.041 135 T HA 0.220 4.711 4.350 0.234 0.000 0.276 135 T C 1.122 175.381 174.700 -0.736 0.000 0.948 135 T CA 0.593 62.300 62.100 -0.656 0.000 0.885 135 T CB 1.173 69.823 68.868 -0.364 0.000 1.175 135 T HN 0.253 nan 8.240 nan 0.000 0.529 136 G N 2.578 110.914 108.800 -0.775 0.000 2.168 136 G HA2 -0.360 3.741 3.960 0.234 0.000 0.257 136 G HA3 -0.360 3.741 3.960 0.234 0.000 0.257 136 G C 0.324 175.164 174.900 -0.099 0.000 0.997 136 G CA 0.231 45.151 45.100 -0.300 0.000 0.708 136 G HN 0.838 nan 8.290 nan 0.000 0.520 137 N N -2.325 116.295 118.700 -0.133 0.000 2.725 137 N HA -0.214 4.666 4.740 0.234 0.000 0.249 137 N C 1.467 176.949 175.510 -0.048 0.000 1.103 137 N CA 1.266 54.273 53.050 -0.071 0.000 0.707 137 N CB -1.099 37.366 38.487 -0.036 0.000 1.043 137 N HN 1.408 nan 8.380 nan 0.000 0.553 138 A N 0.008 122.778 122.820 -0.084 0.000 2.168 138 A HA 0.443 4.904 4.320 0.234 0.000 0.215 138 A C 1.708 179.282 177.584 -0.018 0.000 1.152 138 A CA 1.466 53.458 52.037 -0.075 0.000 0.716 138 A CB -0.390 18.485 19.000 -0.208 0.000 0.794 138 A HN 1.139 nan 8.150 nan 0.000 0.465 139 G N -0.601 108.196 108.800 -0.006 0.000 2.593 139 G HA2 -0.060 4.041 3.960 0.234 0.000 0.237 139 G HA3 -0.060 4.041 3.960 0.234 0.000 0.237 139 G C 0.365 175.409 174.900 0.241 0.000 1.312 139 G CA 0.330 45.487 45.100 0.095 0.000 0.896 139 G HN 1.765 nan 8.290 nan 0.000 0.574 140 S N -0.383 115.444 115.700 0.212 0.000 2.587 140 S HA 0.505 5.116 4.470 0.234 0.000 0.260 140 S C 0.508 175.269 174.600 0.268 0.000 1.353 140 S CA 0.644 58.973 58.200 0.215 0.000 0.995 140 S CB 0.737 64.011 63.200 0.123 0.000 0.912 140 S HN 0.837 nan 8.310 nan 0.000 0.568 141 R N 1.384 121.957 120.500 0.122 0.000 2.207 141 R HA 0.388 4.869 4.340 0.234 0.000 0.334 141 R C 0.494 176.769 176.300 -0.041 0.000 1.013 141 R CA -0.356 55.699 56.100 -0.074 0.000 0.858 141 R CB 0.576 30.811 30.300 -0.108 0.000 1.094 141 R HN 0.633 nan 8.270 nan 0.000 0.457 142 L N 1.397 122.591 121.223 -0.048 0.000 2.127 142 L HA 0.225 4.706 4.340 0.234 0.000 0.203 142 L C 0.815 177.660 176.870 -0.040 0.000 1.080 142 L CA 0.604 55.434 54.840 -0.017 0.000 0.768 142 L CB 0.076 42.139 42.059 0.007 0.000 0.924 142 L HN 0.616 nan 8.230 nan 0.000 0.444 143 A N -0.984 121.794 122.820 -0.070 0.000 2.594 143 A HA 0.639 5.099 4.320 0.234 0.000 0.295 143 A C -1.124 176.408 177.584 -0.086 0.000 1.071 143 A CA -0.588 51.413 52.037 -0.060 0.000 0.685 143 A CB 1.369 20.344 19.000 -0.042 0.000 1.285 143 A HN 0.270 nan 8.150 nan 0.000 0.405 144 c N -0.827 117.730 118.600 -0.072 0.000 3.321 144 c HA 1.051 5.762 4.570 0.234 0.000 0.329 144 c C 0.044 174.104 174.090 -0.050 0.000 1.394 144 c CA -0.058 56.219 56.329 -0.086 0.000 1.291 144 c CB 1.221 43.652 42.510 -0.132 0.000 1.606 144 c HN 2.428 nan 8.230 nan 0.000 0.463 145 G N -0.081 108.692 108.800 -0.046 0.000 2.673 145 G HA2 0.620 4.720 3.960 0.234 0.000 0.292 145 G HA3 0.620 4.720 3.960 0.234 0.000 0.292 145 G C -1.698 173.183 174.900 -0.030 0.000 1.450 145 G CA -0.489 44.596 45.100 -0.027 0.000 0.837 145 G HN 1.290 nan 8.290 nan 0.000 0.505 146 V N 1.390 121.288 119.914 -0.027 0.000 2.546 146 V HA 0.298 4.559 4.120 0.234 0.000 0.284 146 V C 0.612 176.676 176.094 -0.049 0.000 1.050 146 V CA -0.376 61.900 62.300 -0.040 0.000 0.981 146 V CB 1.282 33.087 31.823 -0.029 0.000 0.990 146 V HN 0.549 nan 8.190 nan 0.000 0.474 147 I N 4.540 125.053 120.570 -0.096 0.000 2.436 147 I HA 0.368 4.678 4.170 0.234 0.000 0.289 147 I C 1.014 177.062 176.117 -0.115 0.000 1.083 147 I CA 0.623 61.839 61.300 -0.141 0.000 1.372 147 I CB 0.460 38.263 38.000 -0.329 0.000 1.408 147 I HN 0.747 nan 8.210 nan 0.000 0.516 148 G N 6.625 115.389 108.800 -0.060 0.000 2.454 148 G HA2 0.655 4.755 3.960 0.234 0.000 0.329 148 G HA3 0.655 4.755 3.960 0.234 0.000 0.329 148 G C -0.369 174.517 174.900 -0.023 0.000 1.177 148 G CA -0.842 44.234 45.100 -0.039 0.000 0.951 148 G HN 0.472 nan 8.290 nan 0.000 0.485 149 I N 1.109 121.668 120.570 -0.018 0.000 2.618 149 I HA 0.298 4.609 4.170 0.234 0.000 0.284 149 I C 0.919 177.052 176.117 0.026 0.000 1.146 149 I CA 0.103 61.402 61.300 -0.001 0.000 1.425 149 I CB 1.018 39.014 38.000 -0.006 0.000 1.383 149 I HN 0.479 nan 8.210 nan 0.000 0.562 150 A N 7.080 129.930 122.820 0.050 0.000 2.330 150 A HA 0.496 4.957 4.320 0.234 0.000 0.329 150 A C -0.097 177.520 177.584 0.056 0.000 1.135 150 A CA -0.772 51.307 52.037 0.070 0.000 0.817 150 A CB 1.197 20.271 19.000 0.123 0.000 1.269 150 A HN 0.754 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.431 120.400 0.051 0.000 2.780 151 K HA 0.000 4.461 4.320 0.234 0.000 0.191 151 K CA 0.000 56.309 56.287 0.037 0.000 0.838 151 K CB 0.000 32.519 32.500 0.031 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543