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 3sod_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 2 T N -0.426 114.141 114.554 0.022 0.000 2.999 2 T HA 0.321 4.667 4.350 -0.006 0.000 0.247 2 T C 0.485 175.219 174.700 0.058 0.000 1.012 2 T CA 1.165 63.286 62.100 0.035 0.000 1.048 2 T CB -0.083 68.803 68.868 0.030 0.000 1.020 2 T HN 0.577 nan 8.240 nan 0.000 0.478 3 K N 0.184 120.623 120.400 0.065 0.000 2.527 3 K HA 0.724 5.041 4.320 -0.006 0.000 0.260 3 K C -1.859 174.802 176.600 0.103 0.000 0.937 3 K CA -0.642 55.712 56.287 0.110 0.000 0.826 3 K CB 2.321 34.883 32.500 0.103 0.000 1.359 3 K HN 0.152 nan 8.250 nan 0.000 0.434 4 A N 1.365 124.278 122.820 0.155 0.000 2.564 4 A HA 0.846 5.162 4.320 -0.006 0.000 0.288 4 A C -1.748 176.014 177.584 0.295 0.000 1.164 4 A CA -0.676 51.434 52.037 0.122 0.000 0.712 4 A CB 2.024 20.970 19.000 -0.090 0.000 1.303 4 A HN 0.446 nan 8.150 nan 0.000 0.418 5 V N -0.808 119.245 119.914 0.231 0.000 2.969 5 V HA 0.780 4.896 4.120 -0.006 0.000 0.304 5 V C -0.981 175.224 176.094 0.184 0.000 1.192 5 V CA 0.230 62.638 62.300 0.179 0.000 0.962 5 V CB 1.854 33.667 31.823 -0.018 0.000 1.045 5 V HN 2.201 nan 8.190 nan 0.000 0.428 6 A N 5.010 127.945 122.820 0.191 0.000 2.355 6 A HA 0.854 5.171 4.320 -0.006 0.000 0.317 6 A C -1.115 176.492 177.584 0.038 0.000 1.094 6 A CA -0.556 51.570 52.037 0.149 0.000 0.764 6 A CB 1.912 21.081 19.000 0.282 0.000 1.230 6 A HN 1.167 nan 8.150 nan 0.000 0.448 7 V N 3.838 123.762 119.914 0.017 0.000 2.333 7 V HA 0.256 4.373 4.120 -0.006 0.000 0.274 7 V C -0.679 175.418 176.094 0.005 0.000 1.028 7 V CA -0.331 61.968 62.300 -0.002 0.000 0.851 7 V CB 0.746 32.566 31.823 -0.005 0.000 1.000 7 V HN 0.715 nan 8.190 nan 0.000 0.456 8 L N 6.439 127.665 121.223 0.005 0.000 2.305 8 L HA 0.614 4.951 4.340 -0.006 0.000 0.281 8 L C 0.184 177.049 176.870 -0.008 0.000 1.085 8 L CA 0.455 55.297 54.840 0.003 0.000 0.813 8 L CB 0.802 42.871 42.059 0.017 0.000 1.157 8 L HN 0.437 nan 8.230 nan 0.000 0.436 9 K N 1.270 121.663 120.400 -0.013 0.000 2.532 9 K HA 0.858 5.175 4.320 -0.006 0.000 0.265 9 K C -0.638 175.950 176.600 -0.020 0.000 0.948 9 K CA -0.475 55.803 56.287 -0.015 0.000 0.842 9 K CB 2.478 34.972 32.500 -0.011 0.000 1.392 9 K HN 0.654 nan 8.250 nan 0.000 0.436 10 G N 0.268 109.056 108.800 -0.018 0.000 2.788 10 G HA2 0.259 4.216 3.960 -0.006 0.000 0.293 10 G HA3 0.259 4.216 3.960 -0.006 0.000 0.293 10 G C -0.443 174.450 174.900 -0.013 0.000 1.392 10 G CA -0.566 44.522 45.100 -0.019 0.000 0.810 10 G HN 0.579 nan 8.290 nan 0.000 0.508 11 D N -0.406 119.988 120.400 -0.010 0.000 2.340 11 D HA 0.140 4.777 4.640 -0.006 0.000 0.220 11 D C 1.042 177.340 176.300 -0.004 0.000 1.039 11 D CA 0.304 54.300 54.000 -0.006 0.000 0.866 11 D CB 0.920 41.718 40.800 -0.004 0.000 0.913 11 D HN 0.469 nan 8.370 nan 0.000 0.523 12 G N 1.230 110.026 108.800 -0.006 0.000 2.820 12 G HA2 0.387 4.343 3.960 -0.006 0.000 0.291 12 G HA3 0.387 4.343 3.960 -0.006 0.000 0.291 12 G C -2.002 172.892 174.900 -0.009 0.000 1.323 12 G CA -1.131 43.966 45.100 -0.005 0.000 1.055 12 G HN -0.236 nan 8.290 nan 0.000 0.520 13 P HA 0.046 nan 4.420 nan 0.000 0.226 13 P C 0.609 177.896 177.300 -0.022 0.000 1.153 13 P CA 0.095 63.187 63.100 -0.014 0.000 0.777 13 P CB 0.112 31.805 31.700 -0.013 0.000 0.794 14 V N 1.826 121.722 119.914 -0.030 0.000 2.655 14 V HA 0.111 4.227 4.120 -0.006 0.000 0.300 14 V C 0.571 176.644 176.094 -0.036 0.000 1.044 14 V CA 0.531 62.804 62.300 -0.045 0.000 1.095 14 V CB 0.147 31.934 31.823 -0.059 0.000 0.952 14 V HN 0.242 nan 8.190 nan 0.000 0.485 15 Q N 3.489 123.265 119.800 -0.040 0.000 2.633 15 Q HA 0.784 5.121 4.340 -0.006 0.000 0.289 15 Q C -0.660 175.322 176.000 -0.030 0.000 0.940 15 Q CA -0.702 55.084 55.803 -0.028 0.000 0.785 15 Q CB 2.460 31.186 28.738 -0.021 0.000 1.467 15 Q HN 0.944 nan 8.270 nan 0.000 0.401 16 G N 0.131 108.919 108.800 -0.021 0.000 2.368 16 G HA2 0.495 4.452 3.960 -0.006 0.000 0.293 16 G HA3 0.495 4.452 3.960 -0.006 0.000 0.293 16 G C -1.623 173.264 174.900 -0.022 0.000 1.467 16 G CA -0.462 44.624 45.100 -0.023 0.000 0.804 16 G HN 0.522 nan 8.290 nan 0.000 0.535 17 T N 1.365 115.901 114.554 -0.031 0.000 2.812 17 T HA 0.597 4.944 4.350 -0.006 0.000 0.282 17 T C -0.228 174.389 174.700 -0.137 0.000 0.990 17 T CA -0.416 61.638 62.100 -0.077 0.000 0.960 17 T CB 1.094 69.933 68.868 -0.049 0.000 0.948 17 T HN 0.432 nan 8.240 nan 0.000 0.438 18 I N 3.586 124.025 120.570 -0.218 0.000 2.404 18 I HA 0.413 4.580 4.170 -0.006 0.000 0.293 18 I C -0.186 175.600 176.117 -0.552 0.000 0.992 18 I CA -0.692 60.421 61.300 -0.312 0.000 1.149 18 I CB 1.414 39.281 38.000 -0.222 0.000 1.315 18 I HN 0.681 nan 8.210 nan 0.000 0.446 19 H N 5.579 124.456 119.070 -0.321 0.000 2.529 19 H HA 0.690 5.245 4.556 -0.002 0.000 0.348 19 H C -1.159 174.000 175.328 -0.282 0.000 1.152 19 H CA -0.261 55.695 56.048 -0.153 0.000 1.202 19 H CB 1.752 31.492 29.762 -0.037 0.000 1.562 19 H HN 0.280 nan 8.280 nan 0.000 0.515 20 F N 0.064 120.103 119.950 0.148 0.000 2.569 20 F HA 0.394 4.919 4.527 -0.004 0.000 0.312 20 F C -0.175 175.677 175.800 0.087 0.000 1.109 20 F CA -0.831 57.230 58.000 0.102 0.000 0.919 20 F CB 2.113 41.152 39.000 0.066 0.000 1.211 20 F HN 0.473 nan 8.300 nan 0.000 0.446 21 E N 1.416 121.761 120.200 0.242 0.000 2.308 21 E HA 0.733 5.080 4.350 -0.006 0.000 0.275 21 E C -1.468 175.206 176.600 0.123 0.000 0.890 21 E CA -1.005 55.488 56.400 0.154 0.000 0.754 21 E CB 1.990 31.756 29.700 0.109 0.000 1.207 21 E HN 0.818 nan 8.360 nan 0.000 0.426 22 A N 4.659 127.535 122.820 0.094 0.000 2.454 22 A HA 0.346 4.663 4.320 -0.006 0.000 0.260 22 A C -0.571 177.048 177.584 0.057 0.000 1.106 22 A CA 0.002 52.081 52.037 0.069 0.000 0.780 22 A CB 0.254 19.285 19.000 0.052 0.000 1.044 22 A HN 0.434 nan 8.150 nan 0.000 0.498 23 K N 3.055 123.486 120.400 0.052 0.000 2.790 23 K HA 0.445 4.762 4.320 -0.006 0.000 0.253 23 K C 0.476 177.098 176.600 0.037 0.000 1.082 23 K CA 0.246 56.557 56.287 0.041 0.000 1.067 23 K CB 0.972 33.496 32.500 0.040 0.000 1.284 23 K HN 1.635 nan 8.250 nan 0.000 0.529 24 G N 3.596 112.414 108.800 0.030 0.000 2.556 24 G HA2 -0.370 3.587 3.960 -0.006 0.000 0.283 24 G HA3 -0.370 3.587 3.960 -0.006 0.000 0.283 24 G C 0.411 175.327 174.900 0.026 0.000 1.177 24 G CA 0.570 45.684 45.100 0.024 0.000 0.978 24 G HN 0.657 nan 8.290 nan 0.000 0.554 25 D N 1.175 121.590 120.400 0.026 0.000 2.349 25 D HA 0.094 4.731 4.640 -0.006 0.000 0.224 25 D C 1.374 177.700 176.300 0.043 0.000 1.029 25 D CA 1.553 55.569 54.000 0.027 0.000 0.879 25 D CB -0.318 40.495 40.800 0.022 0.000 0.906 25 D HN 0.929 nan 8.370 nan 0.000 0.528 26 T N -2.081 112.503 114.554 0.050 0.000 2.949 26 T HA 0.586 4.933 4.350 -0.006 0.000 0.287 26 T C -0.224 174.524 174.700 0.081 0.000 1.034 26 T CA -0.847 61.293 62.100 0.066 0.000 1.018 26 T CB 2.353 71.258 68.868 0.061 0.000 1.135 26 T HN -0.132 nan 8.240 nan 0.000 0.532 27 V N 1.235 121.212 119.914 0.105 0.000 2.540 27 V HA 0.554 4.671 4.120 -0.006 0.000 0.302 27 V C -0.424 175.756 176.094 0.144 0.000 1.035 27 V CA -0.868 61.516 62.300 0.140 0.000 0.873 27 V CB 1.796 33.725 31.823 0.177 0.000 0.992 27 V HN 0.888 nan 8.190 nan 0.000 0.428 28 V N 5.196 125.191 119.914 0.136 0.000 2.398 28 V HA 0.510 4.627 4.120 -0.006 0.000 0.286 28 V C -0.204 175.952 176.094 0.103 0.000 1.026 28 V CA -0.545 61.813 62.300 0.098 0.000 0.868 28 V CB 1.809 33.673 31.823 0.068 0.000 0.982 28 V HN 0.626 nan 8.190 nan 0.000 0.443 29 V N 4.563 124.511 119.914 0.057 0.000 2.417 29 V HA 0.785 4.901 4.120 -0.006 0.000 0.291 29 V C 0.253 176.308 176.094 -0.065 0.000 1.024 29 V CA -0.216 62.052 62.300 -0.054 0.000 0.861 29 V CB 1.689 33.539 31.823 0.045 0.000 0.985 29 V HN 1.071 nan 8.190 nan 0.000 0.436 30 T N 0.886 115.382 114.554 -0.097 0.000 2.812 30 T HA 0.987 5.334 4.350 -0.006 0.000 0.294 30 T C -0.092 174.584 174.700 -0.039 0.000 1.159 30 T CA -0.130 61.938 62.100 -0.053 0.000 1.008 30 T CB 2.071 70.928 68.868 -0.019 0.000 1.289 30 T HN 1.922 nan 8.240 nan 0.000 0.514 31 G N 0.253 109.043 108.800 -0.017 0.000 2.331 31 G HA2 0.456 4.412 3.960 -0.006 0.000 0.402 31 G HA3 0.456 4.412 3.960 -0.006 0.000 0.402 31 G C -0.698 174.174 174.900 -0.047 0.000 1.275 31 G CA -0.092 45.016 45.100 0.014 0.000 1.003 31 G HN 2.030 nan 8.290 nan 0.000 0.500 32 S N -1.370 114.302 115.700 -0.046 0.000 2.618 32 S HA 0.862 5.328 4.470 -0.006 0.000 0.277 32 S C -0.846 173.709 174.600 -0.076 0.000 1.138 32 S CA -0.907 57.250 58.200 -0.072 0.000 0.844 32 S CB 2.231 65.403 63.200 -0.046 0.000 1.127 32 S HN 1.192 nan 8.310 nan 0.000 0.474 33 I N 1.742 122.257 120.570 -0.092 0.000 2.499 33 I HA 0.514 4.681 4.170 -0.006 0.000 0.288 33 I C -0.342 175.723 176.117 -0.086 0.000 1.048 33 I CA -0.551 60.694 61.300 -0.092 0.000 1.062 33 I CB 2.369 40.290 38.000 -0.133 0.000 1.238 33 I HN 0.971 nan 8.210 nan 0.000 0.426 34 T N 0.076 114.588 114.554 -0.070 0.000 2.926 34 T HA 0.713 5.059 4.350 -0.006 0.000 0.289 34 T C 0.684 175.346 174.700 -0.062 0.000 1.054 34 T CA -0.130 61.935 62.100 -0.059 0.000 1.015 34 T CB 1.917 70.761 68.868 -0.039 0.000 1.167 34 T HN 1.094 nan 8.240 nan 0.000 0.526 35 G N -0.177 108.592 108.800 -0.051 0.000 2.136 35 G HA2 -0.130 3.826 3.960 -0.006 0.000 0.242 35 G HA3 -0.130 3.826 3.960 -0.006 0.000 0.242 35 G C -0.414 174.449 174.900 -0.062 0.000 0.989 35 G CA 0.180 45.254 45.100 -0.045 0.000 0.682 35 G HN 0.871 nan 8.290 nan 0.000 0.522 36 L N 0.173 121.344 121.223 -0.086 0.000 2.332 36 L HA 0.848 5.185 4.340 -0.006 0.000 0.269 36 L C 0.840 177.699 176.870 -0.019 0.000 1.016 36 L CA -0.346 54.417 54.840 -0.129 0.000 0.809 36 L CB 1.801 43.682 42.059 -0.297 0.000 1.280 36 L HN 0.073 nan 8.230 nan 0.000 0.447 37 T N 1.823 116.413 114.554 0.061 0.000 2.856 37 T HA 0.125 4.471 4.350 -0.006 0.000 0.292 37 T C -0.304 174.534 174.700 0.230 0.000 0.980 37 T CA -0.318 61.871 62.100 0.148 0.000 1.091 37 T CB 0.137 69.113 68.868 0.180 0.000 0.936 37 T HN 0.628 nan 8.240 nan 0.000 0.503 38 E N 2.727 123.004 120.200 0.128 0.000 2.480 38 E HA 0.347 4.694 4.350 -0.006 0.000 0.258 38 E C 0.561 177.216 176.600 0.091 0.000 0.984 38 E CA 0.568 57.022 56.400 0.090 0.000 0.930 38 E CB -0.163 29.566 29.700 0.048 0.000 0.936 38 E HN 0.937 nan 8.360 nan 0.000 0.466 39 G N 4.044 112.897 108.800 0.088 0.000 2.352 39 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.324 39 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.324 39 G C -1.389 173.551 174.900 0.066 0.000 1.249 39 G CA -0.430 44.689 45.100 0.032 0.000 1.053 39 G HN 0.610 nan 8.290 nan 0.000 0.492 40 D N 0.903 121.267 120.400 -0.061 0.000 2.255 40 D HA 0.659 5.296 4.640 -0.006 0.000 0.249 40 D C 0.013 176.087 176.300 -0.377 0.000 1.078 40 D CA 0.228 54.184 54.000 -0.073 0.000 0.896 40 D CB 0.666 41.442 40.800 -0.039 0.000 1.194 40 D HN 0.442 nan 8.370 nan 0.000 0.429 41 H N 0.147 119.243 119.070 0.044 0.000 2.667 41 H HA 0.428 4.981 4.556 -0.005 0.000 0.353 41 H C 0.391 175.787 175.328 0.113 0.000 1.072 41 H CA -0.844 55.251 56.048 0.078 0.000 1.214 41 H CB 1.833 31.626 29.762 0.052 0.000 1.600 41 H HN 0.455 nan 8.280 nan 0.000 0.527 42 G N 1.434 110.372 108.800 0.230 0.000 2.554 42 G HA2 0.204 4.161 3.960 -0.006 0.000 0.238 42 G HA3 0.204 4.161 3.960 -0.006 0.000 0.238 42 G C -1.024 173.946 174.900 0.117 0.000 1.259 42 G CA 0.006 45.204 45.100 0.163 0.000 0.843 42 G HN 0.386 nan 8.290 nan 0.000 0.582 43 F N 1.821 121.565 119.950 -0.342 0.000 2.577 43 F HA 0.518 5.042 4.527 -0.005 0.000 0.344 43 F C -0.309 175.247 175.800 -0.408 0.000 1.145 43 F CA -0.937 56.914 58.000 -0.248 0.000 0.996 43 F CB 1.002 39.962 39.000 -0.066 0.000 1.248 43 F HN 0.610 nan 8.300 nan 0.000 0.447 44 H N 2.434 121.505 119.070 0.002 0.000 2.949 44 H HA 0.693 5.246 4.556 -0.005 0.000 0.356 44 H C -1.252 174.018 175.328 -0.096 0.000 1.212 44 H CA -1.452 54.525 56.048 -0.120 0.000 1.136 44 H CB 2.219 31.789 29.762 -0.321 0.000 1.869 44 H HN 0.363 nan 8.280 nan 0.000 0.556 45 V N 0.676 120.611 119.914 0.035 0.000 2.394 45 V HA 0.326 4.443 4.120 -0.006 0.000 0.282 45 V C -0.497 175.676 176.094 0.133 0.000 1.031 45 V CA -0.316 62.023 62.300 0.065 0.000 0.881 45 V CB 0.737 32.555 31.823 -0.008 0.000 0.982 45 V HN 0.748 nan 8.190 nan 0.000 0.451 46 H N 3.940 123.038 119.070 0.048 0.000 2.481 46 H HA 0.215 4.767 4.556 -0.006 0.000 0.339 46 H C 0.535 175.832 175.328 -0.052 0.000 1.131 46 H CA 0.108 56.210 56.048 0.091 0.000 1.301 46 H CB 2.234 32.070 29.762 0.124 0.000 1.476 46 H HN 0.870 nan 8.280 nan 0.000 0.529 47 Q N 2.571 122.322 119.800 -0.081 0.000 2.170 47 Q HA -0.074 4.262 4.340 -0.006 0.000 0.203 47 Q C -0.500 175.160 176.000 -0.566 0.000 0.976 47 Q CA 1.269 56.852 55.803 -0.367 0.000 0.858 47 Q CB 0.276 28.686 28.738 -0.546 0.000 0.907 47 Q HN 0.342 nan 8.270 nan 0.000 0.433 48 F N -0.983 118.994 119.950 0.044 0.000 2.450 48 F HA 0.472 4.996 4.527 -0.006 0.000 0.332 48 F C 0.885 176.678 175.800 -0.012 0.000 1.093 48 F CA -0.905 57.095 58.000 0.001 0.000 1.003 48 F CB 1.491 40.500 39.000 0.014 0.000 1.151 48 F HN -0.127 nan 8.300 nan 0.000 0.474 49 G N 1.044 109.946 108.800 0.169 0.000 3.943 49 G HA2 0.117 4.073 3.960 -0.006 0.000 0.275 49 G HA3 0.117 4.073 3.960 -0.006 0.000 0.275 49 G C -0.935 174.009 174.900 0.072 0.000 1.234 49 G CA -0.193 44.950 45.100 0.072 0.000 1.522 49 G HN 0.509 nan 8.290 nan 0.000 0.636 50 D N 0.596 121.060 120.400 0.108 0.000 2.392 50 D HA 0.182 4.818 4.640 -0.006 0.000 0.228 50 D C 0.084 176.411 176.300 0.045 0.000 1.074 50 D CA -0.542 53.495 54.000 0.061 0.000 0.838 50 D CB 0.908 41.734 40.800 0.043 0.000 1.067 50 D HN 0.027 nan 8.370 nan 0.000 0.511 51 N N 1.846 120.558 118.700 0.020 0.000 2.273 51 N HA -0.012 4.725 4.740 -0.006 0.000 0.231 51 N C 1.309 176.821 175.510 0.003 0.000 1.134 51 N CA 0.101 53.157 53.050 0.010 0.000 0.856 51 N CB 0.736 39.226 38.487 0.005 0.000 1.068 51 N HN 0.478 nan 8.380 nan 0.000 0.510 52 T N -2.133 112.421 114.554 -0.000 0.000 2.881 52 T HA -0.127 4.219 4.350 -0.006 0.000 0.270 52 T C 1.138 175.834 174.700 -0.005 0.000 1.068 52 T CA 1.019 63.115 62.100 -0.007 0.000 1.131 52 T CB 0.191 69.049 68.868 -0.016 0.000 0.871 52 T HN 0.157 nan 8.240 nan 0.000 0.479 53 Q N 0.589 120.388 119.800 -0.002 0.000 2.333 53 Q HA 0.453 4.789 4.340 -0.006 0.000 0.365 53 Q C 0.800 176.802 176.000 0.003 0.000 0.882 53 Q CA -0.032 55.771 55.803 0.001 0.000 1.124 53 Q CB 0.002 28.743 28.738 0.004 0.000 1.345 53 Q HN 0.620 nan 8.270 nan 0.000 0.409 54 G N 0.282 109.081 108.800 -0.001 0.000 2.581 54 G HA2 -0.398 3.558 3.960 -0.006 0.000 0.291 54 G HA3 -0.398 3.558 3.960 -0.006 0.000 0.291 54 G C 0.804 175.700 174.900 -0.006 0.000 1.277 54 G CA 0.096 45.193 45.100 -0.005 0.000 0.959 54 G HN 0.517 nan 8.290 nan 0.000 0.554 55 c N 0.135 118.723 118.600 -0.019 0.000 2.432 55 c HA 0.108 4.674 4.570 -0.006 0.000 0.282 55 c C 3.173 177.252 174.090 -0.019 0.000 1.388 55 c CA 1.811 58.114 56.329 -0.043 0.000 1.777 55 c CB -1.589 40.875 42.510 -0.076 0.000 1.882 55 c HN 0.819 nan 8.230 nan 0.000 0.520 56 T N 1.371 115.930 114.554 0.008 0.000 2.708 56 T HA -0.149 4.198 4.350 -0.006 0.000 0.266 56 T C 1.940 176.680 174.700 0.066 0.000 1.037 56 T CA 2.071 64.192 62.100 0.035 0.000 1.146 56 T CB -0.379 68.507 68.868 0.030 0.000 0.865 56 T HN 0.751 nan 8.240 nan 0.000 0.435 57 S N 1.538 117.271 115.700 0.055 0.000 2.595 57 S HA 0.202 4.669 4.470 -0.006 0.000 0.235 57 S C 2.039 176.738 174.600 0.165 0.000 0.974 57 S CA 0.540 58.785 58.200 0.076 0.000 0.942 57 S CB -0.400 62.815 63.200 0.026 0.000 0.766 57 S HN 0.467 nan 8.310 nan 0.000 0.536 58 A N 1.300 124.229 122.820 0.181 0.000 2.239 58 A HA 0.494 4.811 4.320 -0.006 0.000 0.209 58 A C 1.597 179.408 177.584 0.377 0.000 1.171 58 A CA 0.591 52.775 52.037 0.245 0.000 0.768 58 A CB -1.437 17.645 19.000 0.138 0.000 0.790 58 A HN 1.416 nan 8.150 nan 0.000 0.478 59 G N -0.540 108.503 108.800 0.404 0.000 2.641 59 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.254 59 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.254 59 G C -2.345 172.729 174.900 0.289 0.000 1.315 59 G CA -0.150 45.185 45.100 0.392 0.000 0.907 59 G HN 0.451 nan 8.290 nan 0.000 0.572 60 P HA 0.247 nan 4.420 nan 0.000 0.289 60 P C 0.044 177.204 177.300 -0.233 0.000 1.299 60 P CA -0.355 62.695 63.100 -0.083 0.000 0.766 60 P CB 0.208 31.818 31.700 -0.151 0.000 1.226 61 H N -1.287 117.473 119.070 -0.518 0.000 2.871 61 H HA 0.055 4.608 4.556 -0.005 0.000 0.355 61 H C -0.108 175.005 175.328 -0.358 0.000 1.092 61 H CA -0.513 55.204 56.048 -0.552 0.000 1.420 61 H CB 0.013 29.486 29.762 -0.483 0.000 1.400 61 H HN 0.291 nan 8.280 nan 0.000 0.604 62 F N 3.311 123.130 119.950 -0.218 0.000 2.444 62 F HA 0.120 4.644 4.527 -0.006 0.000 0.360 62 F C -0.076 175.591 175.800 -0.222 0.000 1.106 62 F CA -0.727 57.132 58.000 -0.235 0.000 1.170 62 F CB 0.217 39.101 39.000 -0.193 0.000 1.113 62 F HN 0.459 nan 8.300 nan 0.000 0.521 63 N N 7.940 126.258 118.700 -0.637 0.000 2.673 63 N HA 0.287 5.023 4.740 -0.006 0.000 0.265 63 N C -2.071 173.122 175.510 -0.529 0.000 1.709 63 N CA -1.487 51.236 53.050 -0.545 0.000 0.792 63 N CB 0.577 38.793 38.487 -0.451 0.000 1.286 63 N HN 0.315 nan 8.380 nan 0.000 0.506 64 P HA -0.106 nan 4.420 nan 0.000 0.221 64 P C 0.665 177.800 177.300 -0.276 0.000 1.145 64 P CA 0.854 63.674 63.100 -0.465 0.000 0.795 64 P CB 0.483 31.875 31.700 -0.513 0.000 0.775 65 L N -0.988 120.046 121.223 -0.315 0.000 2.611 65 L HA 0.177 4.513 4.340 -0.006 0.000 0.229 65 L C 0.786 177.589 176.870 -0.113 0.000 1.137 65 L CA -0.127 54.613 54.840 -0.167 0.000 0.901 65 L CB -0.717 41.240 42.059 -0.170 0.000 1.098 65 L HN -0.187 nan 8.230 nan 0.000 0.456 66 S N 0.658 116.289 115.700 -0.116 0.000 3.559 66 S HA -0.172 4.295 4.470 -0.006 0.000 0.369 66 S C 0.564 175.151 174.600 -0.022 0.000 0.987 66 S CA 0.923 59.084 58.200 -0.065 0.000 1.187 66 S CB -1.034 62.138 63.200 -0.046 0.000 0.914 66 S HN 0.442 nan 8.310 nan 0.000 0.480 67 K N 0.364 120.767 120.400 0.004 0.000 2.148 67 K HA 0.414 4.731 4.320 -0.006 0.000 0.239 67 K C 0.325 176.969 176.600 0.072 0.000 1.018 67 K CA -0.820 55.475 56.287 0.014 0.000 0.923 67 K CB 0.404 32.891 32.500 -0.022 0.000 1.117 67 K HN -0.067 nan 8.250 nan 0.000 0.477 68 K N 1.099 121.488 120.400 -0.017 0.000 2.095 68 K HA 0.167 4.483 4.320 -0.006 0.000 0.252 68 K C -0.285 176.099 176.600 -0.361 0.000 0.977 68 K CA -0.527 55.726 56.287 -0.057 0.000 0.900 68 K CB 0.781 33.247 32.500 -0.057 0.000 1.060 68 K HN 0.527 nan 8.250 nan 0.000 0.449 69 H N -0.604 118.091 119.070 -0.625 0.000 2.897 69 H HA 0.357 4.910 4.556 -0.006 0.000 0.347 69 H C 0.292 175.390 175.328 -0.385 0.000 1.068 69 H CA 1.334 56.883 56.048 -0.830 0.000 1.426 69 H CB 0.461 29.995 29.762 -0.379 0.000 1.410 69 H HN 0.701 nan 8.280 nan 0.000 0.597 70 G N 1.613 109.885 108.800 -0.880 0.000 2.782 70 G HA2 0.496 4.453 3.960 -0.006 0.000 0.304 70 G HA3 0.496 4.453 3.960 -0.006 0.000 0.304 70 G C -0.505 174.083 174.900 -0.520 0.000 1.315 70 G CA -0.488 44.294 45.100 -0.530 0.000 0.791 70 G HN 0.879 nan 8.290 nan 0.000 0.519 71 G N -0.790 107.859 108.800 -0.252 0.000 2.462 71 G HA2 0.565 4.521 3.960 -0.006 0.000 0.319 71 G HA3 0.565 4.521 3.960 -0.006 0.000 0.319 71 G C -1.163 173.682 174.900 -0.092 0.000 1.171 71 G CA -1.067 43.957 45.100 -0.126 0.000 0.920 71 G HN 0.311 nan 8.290 nan 0.000 0.499 72 P HA -0.045 nan 4.420 nan 0.000 0.221 72 P C 1.162 178.458 177.300 -0.006 0.000 1.145 72 P CA 0.929 64.029 63.100 -0.001 0.000 0.795 72 P CB 0.375 32.101 31.700 0.044 0.000 0.775 73 K N -0.497 119.895 120.400 -0.012 0.000 2.400 73 K HA 0.074 4.390 4.320 -0.006 0.000 0.194 73 K C 0.405 176.989 176.600 -0.027 0.000 1.033 73 K CA 0.242 56.522 56.287 -0.011 0.000 1.021 73 K CB -0.497 31.997 32.500 -0.009 0.000 0.808 73 K HN 0.206 nan 8.250 nan 0.000 0.505 74 D N 0.469 120.840 120.400 -0.049 0.000 2.339 74 D HA -0.031 4.606 4.640 -0.006 0.000 0.245 74 D C 0.945 177.214 176.300 -0.053 0.000 1.115 74 D CA -0.048 53.918 54.000 -0.057 0.000 0.917 74 D CB 1.204 41.952 40.800 -0.086 0.000 1.192 74 D HN 0.065 nan 8.370 nan 0.000 0.428 75 E N 0.672 120.846 120.200 -0.043 0.000 2.076 75 E HA -0.128 4.219 4.350 -0.006 0.000 0.190 75 E C -0.150 176.417 176.600 -0.055 0.000 0.979 75 E CA 0.641 57.019 56.400 -0.036 0.000 0.807 75 E CB 0.350 30.035 29.700 -0.026 0.000 0.761 75 E HN 0.359 nan 8.360 nan 0.000 0.454 76 E N 1.630 121.791 120.200 -0.065 0.000 1.941 76 E HA 0.088 4.434 4.350 -0.006 0.000 0.275 76 E C -0.371 176.145 176.600 -0.141 0.000 1.113 76 E CA 0.039 56.387 56.400 -0.087 0.000 0.878 76 E CB 0.408 30.064 29.700 -0.073 0.000 1.070 76 E HN 0.260 nan 8.360 nan 0.000 0.399 77 R N 1.401 121.806 120.500 -0.158 0.000 2.747 77 R HA 0.411 4.748 4.340 -0.006 0.000 0.272 77 R C -0.726 175.474 176.300 -0.167 0.000 1.032 77 R CA -0.858 55.095 56.100 -0.245 0.000 0.896 77 R CB 0.980 31.151 30.300 -0.215 0.000 1.253 77 R HN 0.253 nan 8.270 nan 0.000 0.461 78 H N -0.503 118.483 119.070 -0.141 0.000 2.551 78 H HA 0.150 4.703 4.556 -0.006 0.000 0.358 78 H C 0.989 176.199 175.328 -0.198 0.000 1.151 78 H CA -0.732 55.226 56.048 -0.149 0.000 1.374 78 H CB 1.848 31.568 29.762 -0.071 0.000 1.473 78 H HN 0.256 nan 8.280 nan 0.000 0.574 79 V N 2.226 122.035 119.914 -0.176 0.000 2.407 79 V HA -0.183 3.933 4.120 -0.006 0.000 0.248 79 V C 2.157 178.226 176.094 -0.041 0.000 1.055 79 V CA 2.324 64.498 62.300 -0.209 0.000 1.049 79 V CB -0.564 30.971 31.823 -0.481 0.000 0.662 79 V HN 1.051 nan 8.190 nan 0.000 0.455 80 G N -0.684 108.107 108.800 -0.016 0.000 3.181 80 G HA2 -0.029 3.928 3.960 -0.006 0.000 0.219 80 G HA3 -0.029 3.928 3.960 -0.006 0.000 0.219 80 G C 0.046 174.937 174.900 -0.016 0.000 1.182 80 G CA -0.220 44.890 45.100 0.017 0.000 0.791 80 G HN 0.427 nan 8.290 nan 0.000 0.537 81 D N 0.931 121.328 120.400 -0.005 0.000 2.348 81 D HA 0.142 4.779 4.640 -0.006 0.000 0.259 81 D C 0.904 177.272 176.300 0.113 0.000 1.296 81 D CA 0.161 54.185 54.000 0.041 0.000 0.931 81 D CB 1.269 41.983 40.800 -0.143 0.000 1.067 81 D HN 0.138 nan 8.370 nan 0.000 0.503 82 L N 1.608 122.959 121.223 0.214 0.000 2.965 82 L HA 0.238 4.575 4.340 -0.006 0.000 0.254 82 L C 1.534 178.546 176.870 0.236 0.000 1.220 82 L CA -0.366 54.596 54.840 0.203 0.000 1.023 82 L CB -0.031 42.159 42.059 0.218 0.000 1.355 82 L HN 0.541 nan 8.230 nan 0.000 0.545 83 G N 1.193 110.130 108.800 0.229 0.000 2.574 83 G HA2 -0.284 3.673 3.960 -0.006 0.000 0.286 83 G HA3 -0.284 3.673 3.960 -0.006 0.000 0.286 83 G C -0.073 174.955 174.900 0.213 0.000 1.212 83 G CA -0.235 44.986 45.100 0.203 0.000 0.979 83 G HN 0.350 nan 8.290 nan 0.000 0.557 84 N N 0.174 118.965 118.700 0.150 0.000 2.430 84 N HA 0.585 5.322 4.740 -0.006 0.000 0.298 84 N C -0.152 175.384 175.510 0.044 0.000 1.130 84 N CA 0.319 53.437 53.050 0.113 0.000 0.894 84 N CB 2.113 40.648 38.487 0.079 0.000 1.209 84 N HN 1.356 nan 8.380 nan 0.000 0.503 85 V N -1.380 118.535 119.914 0.001 0.000 2.588 85 V HA 0.627 4.743 4.120 -0.006 0.000 0.304 85 V C -0.248 175.860 176.094 0.022 0.000 1.042 85 V CA -0.493 61.744 62.300 -0.106 0.000 0.877 85 V CB 1.472 33.086 31.823 -0.348 0.000 0.996 85 V HN 0.531 nan 8.190 nan 0.000 0.425 86 T N 5.108 119.659 114.554 -0.005 0.000 2.749 86 T HA 0.768 5.114 4.350 -0.006 0.000 0.287 86 T C 0.366 175.088 174.700 0.037 0.000 0.970 86 T CA 0.282 62.408 62.100 0.043 0.000 0.980 86 T CB 1.236 70.113 68.868 0.014 0.000 0.924 86 T HN 1.378 nan 8.240 nan 0.000 0.456 87 A N 3.437 126.296 122.820 0.065 0.000 2.304 87 A HA 0.631 4.948 4.320 -0.006 0.000 0.271 87 A C 0.419 178.015 177.584 0.020 0.000 1.091 87 A CA -0.763 51.284 52.037 0.017 0.000 0.812 87 A CB 0.322 19.332 19.000 0.017 0.000 1.056 87 A HN 0.863 nan 8.150 nan 0.000 0.489 88 D N -0.164 120.237 120.400 0.002 0.000 2.567 88 D HA 0.182 4.818 4.640 -0.006 0.000 0.275 88 D C 0.618 176.923 176.300 0.008 0.000 1.195 88 D CA -0.463 53.539 54.000 0.003 0.000 1.087 88 D CB 0.294 41.090 40.800 -0.007 0.000 1.165 88 D HN 0.385 nan 8.370 nan 0.000 0.609 89 K N -0.570 119.833 120.400 0.006 0.000 2.505 89 K HA 0.045 4.361 4.320 -0.006 0.000 0.192 89 K C -0.327 176.275 176.600 0.004 0.000 1.025 89 K CA 0.175 56.467 56.287 0.008 0.000 1.086 89 K CB -0.666 31.838 32.500 0.007 0.000 0.840 89 K HN 0.226 nan 8.250 nan 0.000 0.514 90 N N 0.571 119.270 118.700 -0.002 0.000 2.205 90 N HA 0.113 4.850 4.740 -0.006 0.000 0.201 90 N C 0.595 176.099 175.510 -0.010 0.000 1.128 90 N CA 0.624 53.670 53.050 -0.006 0.000 0.867 90 N CB 1.233 39.715 38.487 -0.008 0.000 0.996 90 N HN 0.441 nan 8.380 nan 0.000 0.503 91 G N -0.409 108.385 108.800 -0.010 0.000 2.141 91 G HA2 -0.237 3.720 3.960 -0.006 0.000 0.231 91 G HA3 -0.237 3.720 3.960 -0.006 0.000 0.231 91 G C -0.376 174.498 174.900 -0.043 0.000 0.984 91 G CA -0.061 45.026 45.100 -0.023 0.000 0.660 91 G HN 0.147 nan 8.290 nan 0.000 0.525 92 V N 0.932 120.824 119.914 -0.036 0.000 2.407 92 V HA 0.759 4.875 4.120 -0.006 0.000 0.278 92 V C 0.738 176.797 176.094 -0.058 0.000 1.037 92 V CA -0.103 62.167 62.300 -0.049 0.000 0.900 92 V CB 1.397 33.197 31.823 -0.039 0.000 0.983 92 V HN 1.107 nan 8.190 nan 0.000 0.459 93 A N 6.365 129.132 122.820 -0.088 0.000 2.305 93 A HA 0.806 5.123 4.320 -0.006 0.000 0.322 93 A C -0.598 176.919 177.584 -0.112 0.000 1.187 93 A CA -0.541 51.434 52.037 -0.104 0.000 0.825 93 A CB 0.642 19.553 19.000 -0.148 0.000 1.164 93 A HN 0.619 nan 8.150 nan 0.000 0.498 94 I N 3.694 124.203 120.570 -0.103 0.000 2.328 94 I HA 0.230 4.397 4.170 -0.006 0.000 0.287 94 I C -0.222 175.816 176.117 -0.132 0.000 1.012 94 I CA -0.328 60.915 61.300 -0.096 0.000 1.195 94 I CB 1.003 38.965 38.000 -0.065 0.000 1.350 94 I HN 0.311 nan 8.210 nan 0.000 0.464 95 V N 6.026 125.837 119.914 -0.172 0.000 2.465 95 V HA 0.329 4.446 4.120 -0.006 0.000 0.279 95 V C -0.128 175.891 176.094 -0.126 0.000 1.045 95 V CA -0.353 61.813 62.300 -0.223 0.000 0.938 95 V CB 1.645 33.262 31.823 -0.343 0.000 0.986 95 V HN 0.713 nan 8.190 nan 0.000 0.467 96 D N 4.287 124.632 120.400 -0.092 0.000 2.323 96 D HA 0.534 5.171 4.640 -0.006 0.000 0.242 96 D C -1.001 175.289 176.300 -0.017 0.000 1.347 96 D CA -0.154 53.820 54.000 -0.044 0.000 0.988 96 D CB 0.610 41.386 40.800 -0.040 0.000 1.314 96 D HN 0.442 nan 8.370 nan 0.000 0.564 97 I N 2.135 122.713 120.570 0.014 0.000 2.730 97 I HA 0.536 4.703 4.170 -0.006 0.000 0.298 97 I C -0.722 175.431 176.117 0.060 0.000 1.089 97 I CA -1.340 59.989 61.300 0.048 0.000 1.041 97 I CB 2.429 40.491 38.000 0.104 0.000 1.235 97 I HN 0.032 nan 8.210 nan 0.000 0.423 98 V N 2.959 122.910 119.914 0.062 0.000 2.531 98 V HA 0.386 4.503 4.120 -0.006 0.000 0.301 98 V C -1.222 174.918 176.094 0.077 0.000 1.034 98 V CA -0.331 62.008 62.300 0.066 0.000 0.865 98 V CB 2.044 33.896 31.823 0.048 0.000 0.995 98 V HN 0.770 nan 8.190 nan 0.000 0.424 99 D N 5.678 126.135 120.400 0.095 0.000 2.787 99 D HA 0.554 5.191 4.640 -0.006 0.000 0.246 99 D C -2.052 174.301 176.300 0.089 0.000 1.150 99 D CA -1.527 52.528 54.000 0.092 0.000 0.864 99 D CB 3.295 44.164 40.800 0.114 0.000 1.481 99 D HN 0.295 nan 8.370 nan 0.000 0.509 100 P HA 0.061 nan 4.420 nan 0.000 0.255 100 P C 0.741 178.095 177.300 0.091 0.000 1.248 100 P CA -0.041 63.103 63.100 0.074 0.000 0.807 100 P CB 0.584 32.317 31.700 0.055 0.000 1.150 101 L N 0.338 121.621 121.223 0.101 0.000 2.316 101 L HA 0.272 4.609 4.340 -0.006 0.000 0.207 101 L C 1.327 178.308 176.870 0.184 0.000 1.070 101 L CA 0.223 55.143 54.840 0.133 0.000 0.820 101 L CB -0.407 41.693 42.059 0.067 0.000 0.992 101 L HN -0.176 nan 8.230 nan 0.000 0.466 102 I N -2.280 118.382 120.570 0.152 0.000 2.945 102 I HA 0.419 4.586 4.170 -0.006 0.000 0.292 102 I C 0.279 176.493 176.117 0.162 0.000 1.093 102 I CA -0.178 61.226 61.300 0.174 0.000 1.336 102 I CB 0.899 38.984 38.000 0.140 0.000 1.435 102 I HN 0.016 nan 8.210 nan 0.000 0.593 103 S N 2.423 118.210 115.700 0.145 0.000 2.556 103 S HA 0.536 5.003 4.470 -0.006 0.000 0.271 103 S C -0.066 174.553 174.600 0.032 0.000 1.135 103 S CA -0.868 57.388 58.200 0.093 0.000 0.858 103 S CB 1.642 64.920 63.200 0.131 0.000 1.114 103 S HN 0.704 nan 8.310 nan 0.000 0.468 104 L N 2.510 123.738 121.223 0.007 0.000 2.667 104 L HA 0.350 4.687 4.340 -0.006 0.000 0.232 104 L C 0.125 176.981 176.870 -0.023 0.000 1.138 104 L CA -0.048 54.771 54.840 -0.035 0.000 0.921 104 L CB -0.065 41.980 42.059 -0.023 0.000 1.180 104 L HN 0.659 nan 8.230 nan 0.000 0.487 105 S N -1.624 114.072 115.700 -0.007 0.000 2.588 105 S HA 0.799 5.266 4.470 -0.006 0.000 0.269 105 S C -0.084 174.512 174.600 -0.008 0.000 1.157 105 S CA -0.296 57.897 58.200 -0.011 0.000 0.824 105 S CB 2.103 65.295 63.200 -0.012 0.000 1.126 105 S HN 0.295 nan 8.310 nan 0.000 0.464 106 G N 1.020 109.812 108.800 -0.013 0.000 2.750 106 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.228 106 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.228 106 G C 0.403 175.314 174.900 0.018 0.000 1.367 106 G CA 0.454 45.541 45.100 -0.022 0.000 0.871 106 G HN 1.040 nan 8.290 nan 0.000 0.560 107 E N -1.332 118.867 120.200 -0.002 0.000 2.132 107 E HA -0.279 4.068 4.350 -0.006 0.000 0.218 107 E C 1.510 178.339 176.600 0.381 0.000 1.058 107 E CA 2.463 58.928 56.400 0.108 0.000 0.882 107 E CB -0.231 29.449 29.700 -0.035 0.000 0.774 107 E HN 0.512 nan 8.360 nan 0.000 0.467 108 Y N 0.361 120.753 120.300 0.153 0.000 2.496 108 Y HA 0.241 4.787 4.550 -0.006 0.000 0.313 108 Y C 0.671 176.683 175.900 0.186 0.000 1.184 108 Y CA -0.370 57.892 58.100 0.270 0.000 1.275 108 Y CB -0.735 37.825 38.460 0.166 0.000 1.103 108 Y HN -0.139 nan 8.280 nan 0.000 0.513 109 S N 1.325 117.142 115.700 0.195 0.000 2.562 109 S HA 0.158 4.624 4.470 -0.006 0.000 0.281 109 S C 1.174 175.696 174.600 -0.130 0.000 1.333 109 S CA -0.430 57.782 58.200 0.019 0.000 1.052 109 S CB 0.254 63.444 63.200 -0.017 0.000 0.884 109 S HN 0.448 nan 8.310 nan 0.000 0.506 110 I N 3.083 123.549 120.570 -0.174 0.000 3.956 110 I HA 0.453 4.619 4.170 -0.006 0.000 0.333 110 I C 0.254 176.185 176.117 -0.309 0.000 1.302 110 I CA -0.248 60.872 61.300 -0.300 0.000 1.122 110 I CB -0.010 37.855 38.000 -0.224 0.000 1.013 110 I HN 0.426 nan 8.210 nan 0.000 0.405 111 I N 3.404 123.826 120.570 -0.247 0.000 2.618 111 I HA 0.233 4.399 4.170 -0.006 0.000 0.284 111 I C 1.469 177.480 176.117 -0.176 0.000 1.146 111 I CA 1.219 62.395 61.300 -0.207 0.000 1.425 111 I CB 0.599 38.513 38.000 -0.144 0.000 1.383 111 I HN 0.557 nan 8.210 nan 0.000 0.562 112 G N 5.064 113.776 108.800 -0.147 0.000 2.176 112 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.253 112 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.253 112 G C 0.370 175.207 174.900 -0.105 0.000 0.979 112 G CA -0.218 44.821 45.100 -0.102 0.000 0.641 112 G HN 0.597 nan 8.290 nan 0.000 0.530 113 R N -0.541 119.864 120.500 -0.158 0.000 2.867 113 R HA 0.759 5.095 4.340 -0.006 0.000 0.227 113 R C -0.502 175.746 176.300 -0.086 0.000 1.372 113 R CA -0.317 55.691 56.100 -0.154 0.000 1.083 113 R CB 0.572 30.700 30.300 -0.287 0.000 1.596 113 R HN 0.121 nan 8.270 nan 0.000 0.522 114 T N 1.047 115.577 114.554 -0.040 0.000 2.829 114 T HA 0.352 4.698 4.350 -0.006 0.000 0.280 114 T C -0.757 173.949 174.700 0.009 0.000 0.999 114 T CA -0.647 61.451 62.100 -0.004 0.000 0.983 114 T CB 1.474 70.357 68.868 0.025 0.000 0.968 114 T HN 0.184 nan 8.240 nan 0.000 0.446 115 M N 4.248 123.842 119.600 -0.010 0.000 2.157 115 M HA 0.603 5.079 4.480 -0.006 0.000 0.354 115 M C -0.764 175.491 176.300 -0.075 0.000 1.170 115 M CA -1.352 53.920 55.300 -0.047 0.000 1.060 115 M CB 0.603 33.218 32.600 0.026 0.000 1.615 115 M HN 0.530 nan 8.290 nan 0.000 0.460 116 V N 5.099 124.941 119.914 -0.120 0.000 2.789 116 V HA 0.865 4.982 4.120 -0.006 0.000 0.311 116 V C -1.940 174.067 176.094 -0.144 0.000 1.073 116 V CA -0.784 61.398 62.300 -0.196 0.000 0.921 116 V CB 2.147 33.705 31.823 -0.442 0.000 1.009 116 V HN 0.653 nan 8.190 nan 0.000 0.426 117 V N 5.897 125.756 119.914 -0.092 0.000 2.417 117 V HA 0.643 4.760 4.120 -0.006 0.000 0.291 117 V C -0.419 175.630 176.094 -0.075 0.000 1.024 117 V CA -0.230 62.104 62.300 0.057 0.000 0.861 117 V CB 1.274 33.167 31.823 0.117 0.000 0.985 117 V HN 1.083 nan 8.190 nan 0.000 0.436 118 H N 3.811 122.968 119.070 0.146 0.000 2.525 118 H HA 0.298 4.850 4.556 -0.006 0.000 0.340 118 H C 0.690 176.177 175.328 0.266 0.000 1.168 118 H CA -0.055 56.096 56.048 0.171 0.000 1.247 118 H CB 2.051 31.924 29.762 0.186 0.000 1.568 118 H HN 0.827 nan 8.280 nan 0.000 0.536 119 E N 1.578 121.974 120.200 0.326 0.000 2.085 119 E HA -0.130 4.216 4.350 -0.006 0.000 0.194 119 E C -0.391 176.317 176.600 0.181 0.000 0.994 119 E CA 1.222 57.773 56.400 0.252 0.000 0.801 119 E CB 0.323 30.124 29.700 0.168 0.000 0.743 119 E HN 0.480 nan 8.360 nan 0.000 0.453 120 K N 0.251 120.722 120.400 0.119 0.000 2.346 120 K HA 0.467 4.783 4.320 -0.006 0.000 0.238 120 K C -2.694 173.886 176.600 -0.033 0.000 1.039 120 K CA -2.390 53.883 56.287 -0.022 0.000 0.861 120 K CB 1.283 33.786 32.500 0.005 0.000 1.278 120 K HN -0.161 nan 8.250 nan 0.000 0.460 121 P HA 0.001 nan 4.420 nan 0.000 0.272 121 P C -0.990 176.336 177.300 0.045 0.000 1.230 121 P CA -0.097 62.981 63.100 -0.037 0.000 0.788 121 P CB 0.412 32.080 31.700 -0.053 0.000 0.949 122 D N 0.943 121.408 120.400 0.107 0.000 2.225 122 D HA 0.033 4.669 4.640 -0.006 0.000 0.248 122 D C 0.400 176.779 176.300 0.132 0.000 1.096 122 D CA -0.148 53.961 54.000 0.182 0.000 0.863 122 D CB 0.756 41.757 40.800 0.335 0.000 1.156 122 D HN 0.311 nan 8.370 nan 0.000 0.450 123 D N 3.431 123.905 120.400 0.122 0.000 2.348 123 D HA -0.037 4.600 4.640 -0.006 0.000 0.211 123 D C 1.157 177.514 176.300 0.095 0.000 0.998 123 D CA 0.005 54.053 54.000 0.081 0.000 0.873 123 D CB -0.358 40.472 40.800 0.049 0.000 0.925 123 D HN 0.521 nan 8.370 nan 0.000 0.524 124 L N -0.874 120.451 121.223 0.171 0.000 3.938 124 L HA -0.175 4.162 4.340 -0.006 0.000 0.405 124 L C 1.177 178.079 176.870 0.053 0.000 1.202 124 L CA 0.044 54.929 54.840 0.075 0.000 0.920 124 L CB -2.170 39.900 42.059 0.017 0.000 2.054 124 L HN 0.415 nan 8.230 nan 0.000 0.815 125 G N 0.094 109.007 108.800 0.189 0.000 2.153 125 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.252 125 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.252 125 G C 0.623 175.544 174.900 0.036 0.000 0.994 125 G CA 0.648 45.814 45.100 0.109 0.000 0.698 125 G HN 0.577 nan 8.290 nan 0.000 0.521 126 R N -0.248 120.273 120.500 0.034 0.000 2.700 126 R HA 0.346 4.683 4.340 -0.006 0.000 0.377 126 R C 1.870 178.178 176.300 0.013 0.000 1.130 126 R CA 0.330 56.438 56.100 0.013 0.000 1.055 126 R CB 0.645 30.950 30.300 0.008 0.000 1.387 126 R HN 0.259 nan 8.270 nan 0.000 0.580 127 G N -0.245 108.564 108.800 0.015 0.000 2.838 127 G HA2 0.137 4.093 3.960 -0.006 0.000 0.210 127 G HA3 0.137 4.093 3.960 -0.006 0.000 0.210 127 G C 0.981 175.883 174.900 0.003 0.000 1.153 127 G CA 0.502 45.608 45.100 0.009 0.000 0.778 127 G HN 0.422 nan 8.290 nan 0.000 0.539 128 G N -0.025 108.776 108.800 0.001 0.000 2.136 128 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.242 128 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.242 128 G C -0.029 174.869 174.900 -0.004 0.000 0.989 128 G CA 0.409 45.508 45.100 -0.002 0.000 0.682 128 G HN 1.101 nan 8.290 nan 0.000 0.522 129 N N -1.737 116.960 118.700 -0.005 0.000 2.647 129 N HA 0.624 5.361 4.740 -0.006 0.000 0.266 129 N C 0.599 176.102 175.510 -0.012 0.000 1.373 129 N CA -0.681 52.364 53.050 -0.008 0.000 0.807 129 N CB 0.812 39.293 38.487 -0.010 0.000 1.513 129 N HN -0.168 nan 8.380 nan 0.000 0.505 130 E N 0.306 120.498 120.200 -0.014 0.000 2.051 130 E HA -0.232 4.115 4.350 -0.006 0.000 0.192 130 E C 1.065 177.649 176.600 -0.027 0.000 0.991 130 E CA 1.450 57.840 56.400 -0.016 0.000 0.799 130 E CB -0.157 29.533 29.700 -0.017 0.000 0.748 130 E HN 0.834 nan 8.360 nan 0.000 0.449 131 E N 0.765 120.946 120.200 -0.032 0.000 2.118 131 E HA -0.162 4.185 4.350 -0.006 0.000 0.195 131 E C 2.056 178.615 176.600 -0.068 0.000 0.992 131 E CA 1.455 57.824 56.400 -0.053 0.000 0.804 131 E CB -0.298 29.374 29.700 -0.045 0.000 0.741 131 E HN 0.059 nan 8.360 nan 0.000 0.458 132 S N -0.931 114.743 115.700 -0.042 0.000 2.370 132 S HA -0.194 4.273 4.470 -0.006 0.000 0.226 132 S C 2.068 176.656 174.600 -0.021 0.000 1.033 132 S CA 2.143 60.323 58.200 -0.034 0.000 1.011 132 S CB -0.894 62.305 63.200 -0.001 0.000 0.852 132 S HN 0.634 nan 8.310 nan 0.000 0.457 133 T N -0.261 114.288 114.554 -0.007 0.000 3.051 133 T HA 0.002 4.349 4.350 -0.006 0.000 0.269 133 T C 1.414 176.129 174.700 0.024 0.000 1.127 133 T CA 1.225 63.333 62.100 0.014 0.000 1.107 133 T CB -0.310 68.559 68.868 0.001 0.000 0.898 133 T HN 0.762 nan 8.240 nan 0.000 0.517 134 K N 0.526 120.905 120.400 -0.034 0.000 2.403 134 K HA 0.167 4.484 4.320 -0.006 0.000 0.199 134 K C 1.735 178.204 176.600 -0.218 0.000 1.199 134 K CA 0.789 57.065 56.287 -0.018 0.000 0.924 134 K CB 0.265 32.724 32.500 -0.068 0.000 1.137 134 K HN 0.430 nan 8.250 nan 0.000 0.510 135 T N -3.372 110.928 114.554 -0.424 0.000 3.087 135 T HA 0.306 4.653 4.350 -0.006 0.000 0.283 135 T C 1.240 175.487 174.700 -0.755 0.000 0.956 135 T CA 0.281 61.980 62.100 -0.669 0.000 0.894 135 T CB 0.891 69.516 68.868 -0.406 0.000 1.160 135 T HN 0.365 nan 8.240 nan 0.000 0.532 136 G N 2.614 111.034 108.800 -0.633 0.000 2.168 136 G HA2 -0.338 3.619 3.960 -0.006 0.000 0.263 136 G HA3 -0.338 3.619 3.960 -0.006 0.000 0.263 136 G C 0.349 175.197 174.900 -0.086 0.000 0.977 136 G CA 0.078 45.048 45.100 -0.215 0.000 0.659 136 G HN 0.718 nan 8.290 nan 0.000 0.533 137 N N -2.197 116.434 118.700 -0.116 0.000 2.758 137 N HA -0.211 4.525 4.740 -0.006 0.000 0.248 137 N C 1.164 176.651 175.510 -0.038 0.000 1.076 137 N CA 1.448 54.463 53.050 -0.057 0.000 0.696 137 N CB -1.407 37.064 38.487 -0.027 0.000 0.979 137 N HN 1.587 nan 8.380 nan 0.000 0.550 138 A N -0.378 122.396 122.820 -0.077 0.000 2.251 138 A HA 0.493 4.809 4.320 -0.006 0.000 0.209 138 A C 1.642 179.255 177.584 0.047 0.000 1.187 138 A CA 1.477 53.495 52.037 -0.032 0.000 0.823 138 A CB -0.080 18.848 19.000 -0.120 0.000 0.846 138 A HN 1.179 nan 8.150 nan 0.000 0.486 139 G N -0.284 108.538 108.800 0.035 0.000 2.550 139 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.277 139 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.277 139 G C 0.509 175.531 174.900 0.204 0.000 1.190 139 G CA 0.167 45.322 45.100 0.092 0.000 0.971 139 G HN 1.192 nan 8.290 nan 0.000 0.559 140 S N 0.663 116.477 115.700 0.190 0.000 2.549 140 S HA 0.403 4.869 4.470 -0.006 0.000 0.286 140 S C 0.841 175.554 174.600 0.189 0.000 1.314 140 S CA 0.330 58.631 58.200 0.168 0.000 1.062 140 S CB 0.017 63.281 63.200 0.106 0.000 0.865 140 S HN 0.592 nan 8.310 nan 0.000 0.498 141 R N 5.060 125.607 120.500 0.078 0.000 2.204 141 R HA 0.294 4.631 4.340 -0.006 0.000 0.341 141 R C 1.005 177.262 176.300 -0.072 0.000 1.035 141 R CA -0.376 55.650 56.100 -0.123 0.000 0.887 141 R CB 0.525 30.706 30.300 -0.198 0.000 1.114 141 R HN 0.663 nan 8.270 nan 0.000 0.473 142 L N 1.404 122.593 121.223 -0.056 0.000 2.072 142 L HA 0.056 4.393 4.340 -0.006 0.000 0.205 142 L C 0.828 177.670 176.870 -0.048 0.000 1.079 142 L CA 1.058 55.881 54.840 -0.028 0.000 0.752 142 L CB -0.012 42.044 42.059 -0.004 0.000 0.906 142 L HN 0.655 nan 8.230 nan 0.000 0.436 143 A N -1.573 121.202 122.820 -0.075 0.000 2.594 143 A HA 0.592 4.909 4.320 -0.006 0.000 0.295 143 A C -1.095 176.446 177.584 -0.073 0.000 1.071 143 A CA -0.465 51.537 52.037 -0.057 0.000 0.685 143 A CB 1.433 20.411 19.000 -0.036 0.000 1.285 143 A HN 0.322 nan 8.150 nan 0.000 0.405 144 c N -1.110 117.456 118.600 -0.057 0.000 3.321 144 c HA 1.044 5.611 4.570 -0.006 0.000 0.329 144 c C -0.038 174.037 174.090 -0.025 0.000 1.394 144 c CA -0.127 56.166 56.329 -0.059 0.000 1.291 144 c CB 1.190 43.639 42.510 -0.102 0.000 1.606 144 c HN 2.527 nan 8.230 nan 0.000 0.463 145 G N 0.288 109.081 108.800 -0.011 0.000 2.716 145 G HA2 0.572 4.528 3.960 -0.006 0.000 0.299 145 G HA3 0.572 4.528 3.960 -0.006 0.000 0.299 145 G C -1.295 173.608 174.900 0.005 0.000 1.450 145 G CA -0.376 44.724 45.100 0.001 0.000 0.968 145 G HN 1.429 nan 8.290 nan 0.000 0.566 146 V N 2.417 122.330 119.914 -0.003 0.000 2.694 146 V HA 0.110 4.227 4.120 -0.006 0.000 0.306 146 V C 0.886 176.968 176.094 -0.020 0.000 1.054 146 V CA 0.239 62.529 62.300 -0.016 0.000 1.161 146 V CB 0.686 32.502 31.823 -0.013 0.000 0.916 146 V HN 0.528 nan 8.190 nan 0.000 0.490 147 I N 4.369 124.900 120.570 -0.066 0.000 2.352 147 I HA 0.535 4.702 4.170 -0.006 0.000 0.290 147 I C 0.876 176.932 176.117 -0.102 0.000 1.036 147 I CA 0.397 61.627 61.300 -0.116 0.000 1.336 147 I CB 0.768 38.585 38.000 -0.305 0.000 1.407 147 I HN 0.742 nan 8.210 nan 0.000 0.497 148 G N 6.187 114.954 108.800 -0.056 0.000 2.600 148 G HA2 0.697 4.654 3.960 -0.006 0.000 0.303 148 G HA3 0.697 4.654 3.960 -0.006 0.000 0.303 148 G C -0.527 174.358 174.900 -0.024 0.000 1.253 148 G CA -0.876 44.200 45.100 -0.040 0.000 0.974 148 G HN 0.455 nan 8.290 nan 0.000 0.483 149 I N 0.673 121.233 120.570 -0.017 0.000 2.754 149 I HA 0.388 4.555 4.170 -0.006 0.000 0.285 149 I C 0.857 176.992 176.117 0.029 0.000 1.166 149 I CA 0.164 61.465 61.300 0.002 0.000 1.417 149 I CB 1.208 39.207 38.000 -0.003 0.000 1.382 149 I HN 0.568 nan 8.210 nan 0.000 0.588 150 A N 4.912 127.763 122.820 0.052 0.000 2.486 150 A HA 0.685 5.002 4.320 -0.006 0.000 0.289 150 A C -0.465 177.156 177.584 0.061 0.000 1.176 150 A CA -0.995 51.084 52.037 0.070 0.000 0.757 150 A CB 0.963 20.034 19.000 0.119 0.000 1.337 150 A HN 0.636 nan 8.150 nan 0.000 0.423 151 K N 0.000 120.437 120.400 0.061 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 151 K CA 0.000 56.315 56.287 0.046 0.000 0.838 151 K CB 0.000 32.531 32.500 0.052 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543