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 1cb4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDDERHVG 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 0.953 115.530 114.554 0.038 0.000 3.000 2 T HA 0.266 4.615 4.350 -0.000 0.000 0.248 2 T C 0.474 175.216 174.700 0.071 0.000 1.034 2 T CA 1.085 63.215 62.100 0.049 0.000 1.060 2 T CB -0.096 68.796 68.868 0.040 0.000 0.983 2 T HN 0.574 nan 8.240 nan 0.000 0.482 3 K N 0.753 121.199 120.400 0.078 0.000 2.464 3 K HA 0.782 5.102 4.320 -0.000 0.000 0.253 3 K C -1.332 175.346 176.600 0.130 0.000 0.933 3 K CA -0.689 55.668 56.287 0.117 0.000 0.801 3 K CB 2.657 35.219 32.500 0.104 0.000 1.271 3 K HN 0.113 nan 8.250 nan 0.000 0.430 4 A N 1.335 124.282 122.820 0.212 0.000 2.527 4 A HA 0.859 5.179 4.320 -0.000 0.000 0.293 4 A C -1.632 176.160 177.584 0.348 0.000 1.117 4 A CA -0.756 51.397 52.037 0.194 0.000 0.723 4 A CB 2.119 21.141 19.000 0.037 0.000 1.313 4 A HN 0.405 nan 8.150 nan 0.000 0.411 5 V N -0.791 119.273 119.914 0.251 0.000 3.120 5 V HA 0.664 4.784 4.120 -0.000 0.000 0.303 5 V C -1.488 174.696 176.094 0.151 0.000 1.238 5 V CA -0.339 62.069 62.300 0.180 0.000 1.008 5 V CB 1.760 33.630 31.823 0.079 0.000 1.064 5 V HN 1.639 nan 8.190 nan 0.000 0.434 6 C N 5.042 124.407 119.300 0.109 0.000 2.535 6 C HA 0.814 5.274 4.460 -0.000 0.000 0.319 6 C C -0.831 174.167 174.990 0.014 0.000 1.171 6 C CA -0.297 58.780 59.018 0.098 0.000 1.394 6 C CB 1.140 29.016 27.740 0.226 0.000 1.990 6 C HN 0.823 nan 8.230 nan 0.000 0.466 7 V N 7.099 127.018 119.914 0.008 0.000 2.370 7 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 7 V C -0.094 176.002 176.094 0.004 0.000 1.023 7 V CA -0.257 62.039 62.300 -0.007 0.000 0.857 7 V CB 1.417 33.235 31.823 -0.007 0.000 0.985 7 V HN 0.734 nan 8.190 nan 0.000 0.443 8 L N 6.412 127.638 121.223 0.005 0.000 2.276 8 L HA 0.613 4.953 4.340 -0.000 0.000 0.286 8 L C 0.112 176.978 176.870 -0.007 0.000 1.061 8 L CA -0.263 54.582 54.840 0.008 0.000 0.807 8 L CB 0.628 42.701 42.059 0.024 0.000 1.177 8 L HN 0.425 nan 8.230 nan 0.000 0.429 9 K N 1.972 122.365 120.400 -0.012 0.000 2.477 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.255 9 K C -0.224 176.363 176.600 -0.022 0.000 0.952 9 K CA -0.607 55.670 56.287 -0.016 0.000 0.826 9 K CB 2.544 35.036 32.500 -0.013 0.000 1.331 9 K HN 0.728 nan 8.250 nan 0.000 0.437 10 G N -0.070 108.717 108.800 -0.022 0.000 2.846 10 G HA2 0.216 4.176 3.960 -0.000 0.000 0.299 10 G HA3 0.216 4.176 3.960 -0.000 0.000 0.299 10 G C -0.583 174.306 174.900 -0.018 0.000 1.242 10 G CA -0.362 44.723 45.100 -0.024 0.000 0.800 10 G HN 0.394 nan 8.290 nan 0.000 0.538 11 D N -0.204 120.187 120.400 -0.016 0.000 2.348 11 D HA 0.154 4.793 4.640 -0.000 0.000 0.211 11 D C 1.424 177.718 176.300 -0.009 0.000 0.998 11 D CA 0.915 54.909 54.000 -0.010 0.000 0.873 11 D CB 0.829 41.624 40.800 -0.007 0.000 0.925 11 D HN 0.393 nan 8.370 nan 0.000 0.524 12 G N 1.187 109.980 108.800 -0.012 0.000 2.890 12 G HA2 0.302 4.262 3.960 -0.000 0.000 0.189 12 G HA3 0.302 4.262 3.960 -0.000 0.000 0.189 12 G C -1.660 173.231 174.900 -0.016 0.000 1.342 12 G CA -0.474 44.619 45.100 -0.011 0.000 1.026 12 G HN -0.098 nan 8.290 nan 0.000 0.579 13 P HA 0.166 nan 4.420 nan 0.000 0.249 13 P C 0.071 177.352 177.300 -0.031 0.000 1.229 13 P CA -0.043 63.044 63.100 -0.021 0.000 0.788 13 P CB 0.282 31.971 31.700 -0.019 0.000 1.072 14 V N 2.735 122.625 119.914 -0.040 0.000 2.508 14 V HA 0.143 4.263 4.120 -0.000 0.000 0.281 14 V C 0.603 176.672 176.094 -0.042 0.000 1.041 14 V CA 0.322 62.589 62.300 -0.055 0.000 1.016 14 V CB 0.303 32.081 31.823 -0.075 0.000 0.984 14 V HN 0.328 nan 8.190 nan 0.000 0.478 15 Q N 3.993 123.768 119.800 -0.043 0.000 2.590 15 Q HA 0.854 5.194 4.340 -0.000 0.000 0.295 15 Q C -0.544 175.437 176.000 -0.032 0.000 0.973 15 Q CA -0.764 55.021 55.803 -0.030 0.000 0.768 15 Q CB 2.710 31.434 28.738 -0.023 0.000 1.479 15 Q HN 0.859 nan 8.270 nan 0.000 0.419 16 G N -0.069 108.718 108.800 -0.023 0.000 2.328 16 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 16 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 16 G C -1.649 173.234 174.900 -0.028 0.000 1.413 16 G CA -0.474 44.610 45.100 -0.027 0.000 0.817 16 G HN 0.509 nan 8.290 nan 0.000 0.546 17 T N 1.194 115.719 114.554 -0.049 0.000 2.840 17 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 17 T C -0.411 174.182 174.700 -0.178 0.000 0.991 17 T CA -0.396 61.640 62.100 -0.107 0.000 0.964 17 T CB 1.029 69.846 68.868 -0.085 0.000 0.954 17 T HN 0.429 nan 8.240 nan 0.000 0.438 18 I N 3.788 124.220 120.570 -0.230 0.000 2.404 18 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 18 I C 0.094 175.895 176.117 -0.528 0.000 0.992 18 I CA -0.789 60.340 61.300 -0.285 0.000 1.149 18 I CB 1.522 39.452 38.000 -0.118 0.000 1.315 18 I HN 0.604 nan 8.210 nan 0.000 0.446 19 H N 5.585 124.499 119.070 -0.260 0.000 2.569 19 H HA 0.547 5.103 4.556 -0.000 0.000 0.357 19 H C -1.261 173.831 175.328 -0.393 0.000 1.153 19 H CA -0.351 55.593 56.048 -0.174 0.000 1.193 19 H CB 2.190 31.911 29.762 -0.067 0.000 1.602 19 H HN 0.270 nan 8.280 nan 0.000 0.523 20 F N 0.650 120.699 119.950 0.166 0.000 2.529 20 F HA 0.307 4.834 4.527 0.000 0.000 0.320 20 F C 0.312 176.168 175.800 0.093 0.000 1.118 20 F CA -0.652 57.412 58.000 0.108 0.000 0.915 20 F CB 2.232 41.274 39.000 0.071 0.000 1.161 20 F HN 0.435 nan 8.300 nan 0.000 0.445 21 E N 1.580 121.914 120.200 0.225 0.000 2.275 21 E HA 0.720 5.070 4.350 -0.000 0.000 0.270 21 E C -1.430 175.241 176.600 0.118 0.000 0.882 21 E CA -0.969 55.518 56.400 0.145 0.000 0.758 21 E CB 1.823 31.576 29.700 0.088 0.000 1.195 21 E HN 0.750 nan 8.360 nan 0.000 0.419 22 A N 4.376 127.253 122.820 0.095 0.000 2.350 22 A HA 0.349 4.669 4.320 -0.000 0.000 0.293 22 A C -0.383 177.233 177.584 0.054 0.000 1.231 22 A CA -0.111 51.970 52.037 0.074 0.000 0.883 22 A CB 0.178 19.214 19.000 0.060 0.000 1.133 22 A HN 0.444 nan 8.150 nan 0.000 0.533 23 K N 2.552 122.981 120.400 0.048 0.000 2.559 23 K HA 0.547 4.867 4.320 -0.000 0.000 0.249 23 K C 0.800 177.417 176.600 0.028 0.000 0.958 23 K CA 0.810 57.117 56.287 0.035 0.000 0.901 23 K CB 1.072 33.591 32.500 0.032 0.000 1.124 23 K HN 1.457 nan 8.250 nan 0.000 0.437 24 G N 2.838 111.652 108.800 0.024 0.000 2.536 24 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 24 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 24 G C 0.203 175.116 174.900 0.021 0.000 1.152 24 G CA 0.268 45.380 45.100 0.019 0.000 0.970 24 G HN 0.621 nan 8.290 nan 0.000 0.549 25 D N 0.963 121.373 120.400 0.017 0.000 2.349 25 D HA 0.317 4.957 4.640 -0.000 0.000 0.214 25 D C 1.040 177.350 176.300 0.018 0.000 1.063 25 D CA 1.243 55.252 54.000 0.016 0.000 0.847 25 D CB 0.625 41.430 40.800 0.008 0.000 0.933 25 D HN 0.387 nan 8.370 nan 0.000 0.513 26 T N -0.665 113.904 114.554 0.025 0.000 2.905 26 T HA 0.513 4.863 4.350 -0.000 0.000 0.283 26 T C -0.887 173.846 174.700 0.054 0.000 1.031 26 T CA -0.558 61.561 62.100 0.032 0.000 1.002 26 T CB 1.843 70.726 68.868 0.025 0.000 1.200 26 T HN -0.352 nan 8.240 nan 0.000 0.560 27 V N 2.227 122.184 119.914 0.073 0.000 2.448 27 V HA 0.557 4.677 4.120 -0.000 0.000 0.295 27 V C -0.465 175.696 176.094 0.111 0.000 1.025 27 V CA -0.700 61.667 62.300 0.112 0.000 0.859 27 V CB 1.698 33.618 31.823 0.161 0.000 0.988 27 V HN 0.689 nan 8.190 nan 0.000 0.431 28 V N 5.444 125.420 119.914 0.104 0.000 2.398 28 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 28 V C -0.138 175.992 176.094 0.059 0.000 1.026 28 V CA -0.578 61.766 62.300 0.072 0.000 0.868 28 V CB 1.843 33.693 31.823 0.046 0.000 0.982 28 V HN 0.677 nan 8.190 nan 0.000 0.443 29 V N 5.497 125.424 119.914 0.021 0.000 2.409 29 V HA 0.895 5.015 4.120 -0.000 0.000 0.291 29 V C -0.038 176.007 176.094 -0.082 0.000 1.020 29 V CA 0.268 62.504 62.300 -0.106 0.000 0.848 29 V CB 1.722 33.452 31.823 -0.156 0.000 0.990 29 V HN 1.067 nan 8.190 nan 0.000 0.430 30 T N 2.887 117.379 114.554 -0.105 0.000 2.887 30 T HA 1.032 5.382 4.350 -0.000 0.000 0.292 30 T C 0.157 174.841 174.700 -0.026 0.000 1.087 30 T CA -0.241 61.834 62.100 -0.043 0.000 1.009 30 T CB 1.686 70.551 68.868 -0.005 0.000 1.203 30 T HN 2.059 nan 8.240 nan 0.000 0.518 31 G N 0.233 109.027 108.800 -0.010 0.000 2.339 31 G HA2 0.495 4.455 3.960 -0.000 0.000 0.275 31 G HA3 0.495 4.455 3.960 -0.000 0.000 0.275 31 G C -0.900 173.973 174.900 -0.045 0.000 1.323 31 G CA -0.052 45.054 45.100 0.009 0.000 0.927 31 G HN 2.060 nan 8.290 nan 0.000 0.486 32 S N -1.439 114.228 115.700 -0.055 0.000 2.547 32 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 32 S C -1.275 173.278 174.600 -0.078 0.000 1.150 32 S CA -0.753 57.402 58.200 -0.074 0.000 0.850 32 S CB 1.738 64.911 63.200 -0.046 0.000 1.118 32 S HN 1.230 nan 8.310 nan 0.000 0.461 33 I N 2.062 122.574 120.570 -0.096 0.000 2.533 33 I HA 0.570 4.740 4.170 -0.000 0.000 0.290 33 I C -0.041 176.026 176.117 -0.084 0.000 1.056 33 I CA -0.583 60.662 61.300 -0.092 0.000 1.057 33 I CB 2.605 40.529 38.000 -0.127 0.000 1.240 33 I HN 0.964 nan 8.210 nan 0.000 0.423 34 T N 0.293 114.806 114.554 -0.068 0.000 2.940 34 T HA 0.703 5.053 4.350 -0.000 0.000 0.288 34 T C 0.765 175.425 174.700 -0.066 0.000 1.045 34 T CA -0.108 61.956 62.100 -0.059 0.000 1.018 34 T CB 1.795 70.639 68.868 -0.039 0.000 1.151 34 T HN 1.101 nan 8.240 nan 0.000 0.529 35 G N 0.096 108.862 108.800 -0.056 0.000 2.159 35 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 35 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 35 G C -0.104 174.751 174.900 -0.075 0.000 0.977 35 G CA 0.168 45.236 45.100 -0.053 0.000 0.652 35 G HN 0.833 nan 8.290 nan 0.000 0.531 36 L N 1.222 122.380 121.223 -0.108 0.000 2.439 36 L HA 0.613 4.953 4.340 -0.000 0.000 0.259 36 L C 1.544 178.389 176.870 -0.042 0.000 1.129 36 L CA -0.257 54.476 54.840 -0.179 0.000 0.803 36 L CB 1.071 42.932 42.059 -0.330 0.000 1.161 36 L HN 0.349 nan 8.230 nan 0.000 0.462 37 T N -2.049 112.539 114.554 0.057 0.000 2.904 37 T HA 0.166 4.516 4.350 -0.000 0.000 0.290 37 T C -0.012 174.819 174.700 0.218 0.000 1.018 37 T CA -0.804 61.380 62.100 0.141 0.000 1.075 37 T CB 1.148 70.110 68.868 0.157 0.000 0.986 37 T HN 0.613 nan 8.240 nan 0.000 0.523 38 E N 0.513 120.782 120.200 0.115 0.000 2.467 38 E HA 0.380 4.730 4.350 -0.000 0.000 0.264 38 E C 0.865 177.516 176.600 0.085 0.000 1.020 38 E CA 0.993 57.445 56.400 0.087 0.000 0.945 38 E CB -0.412 29.314 29.700 0.044 0.000 0.942 38 E HN 1.186 nan 8.360 nan 0.000 0.449 39 G N 3.171 112.005 108.800 0.056 0.000 2.610 39 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.304 39 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.304 39 G C -1.228 173.651 174.900 -0.036 0.000 1.309 39 G CA -0.330 44.767 45.100 -0.007 0.000 0.906 39 G HN 0.630 nan 8.290 nan 0.000 0.521 40 D N 0.997 121.319 120.400 -0.130 0.000 2.255 40 D HA 0.602 5.242 4.640 -0.000 0.000 0.249 40 D C 0.124 176.192 176.300 -0.387 0.000 1.078 40 D CA 0.319 54.242 54.000 -0.128 0.000 0.896 40 D CB 0.561 41.322 40.800 -0.064 0.000 1.194 40 D HN 0.430 nan 8.370 nan 0.000 0.429 41 H N 0.151 119.242 119.070 0.036 0.000 2.689 41 H HA 0.365 4.921 4.556 0.000 0.000 0.346 41 H C 0.462 175.847 175.328 0.094 0.000 1.037 41 H CA -0.783 55.306 56.048 0.068 0.000 1.234 41 H CB 1.768 31.560 29.762 0.049 0.000 1.572 41 H HN 0.428 nan 8.280 nan 0.000 0.524 42 G N 1.699 110.611 108.800 0.188 0.000 2.484 42 G HA2 0.163 4.123 3.960 -0.000 0.000 0.235 42 G HA3 0.163 4.123 3.960 -0.000 0.000 0.235 42 G C -0.909 174.029 174.900 0.063 0.000 1.282 42 G CA 0.133 45.278 45.100 0.073 0.000 0.857 42 G HN 0.416 nan 8.290 nan 0.000 0.571 43 F N 2.550 122.281 119.950 -0.366 0.000 2.828 43 F HA 0.474 5.001 4.527 0.000 0.000 0.355 43 F C -0.428 175.310 175.800 -0.104 0.000 1.200 43 F CA -0.914 56.988 58.000 -0.162 0.000 1.062 43 F CB 0.875 39.867 39.000 -0.014 0.000 1.351 43 F HN 0.638 nan 8.300 nan 0.000 0.504 44 H N 2.639 121.671 119.070 -0.063 0.000 2.946 44 H HA 0.710 5.266 4.556 -0.000 0.000 0.365 44 H C -1.239 174.015 175.328 -0.123 0.000 1.197 44 H CA -1.563 54.392 56.048 -0.157 0.000 1.131 44 H CB 2.247 31.818 29.762 -0.319 0.000 1.849 44 H HN 0.203 nan 8.280 nan 0.000 0.555 45 V N 2.003 121.932 119.914 0.024 0.000 2.383 45 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 45 V C -0.318 175.843 176.094 0.113 0.000 1.036 45 V CA -0.423 61.912 62.300 0.059 0.000 0.889 45 V CB 0.333 32.184 31.823 0.045 0.000 0.985 45 V HN 0.665 nan 8.190 nan 0.000 0.459 46 H N 2.028 121.130 119.070 0.054 0.000 2.502 46 H HA 0.301 4.856 4.556 -0.000 0.000 0.338 46 H C 0.823 176.114 175.328 -0.061 0.000 1.155 46 H CA -0.323 55.779 56.048 0.090 0.000 1.237 46 H CB 1.384 31.226 29.762 0.133 0.000 1.534 46 H HN 0.640 nan 8.280 nan 0.000 0.523 47 Q N 1.193 120.948 119.800 -0.074 0.000 2.096 47 Q HA -0.070 4.270 4.340 -0.000 0.000 0.204 47 Q C -0.433 175.221 176.000 -0.578 0.000 0.982 47 Q CA 1.381 56.932 55.803 -0.419 0.000 0.850 47 Q CB 0.217 28.496 28.738 -0.766 0.000 0.901 47 Q HN 0.382 nan 8.270 nan 0.000 0.422 48 F N -1.308 118.657 119.950 0.024 0.000 2.450 48 F HA 0.432 4.959 4.527 -0.000 0.000 0.332 48 F C 0.900 176.684 175.800 -0.027 0.000 1.093 48 F CA -0.905 57.087 58.000 -0.014 0.000 1.003 48 F CB 1.570 40.573 39.000 0.005 0.000 1.151 48 F HN -0.107 nan 8.300 nan 0.000 0.474 49 G N 1.010 109.896 108.800 0.143 0.000 3.882 49 G HA2 0.072 4.032 3.960 -0.000 0.000 0.283 49 G HA3 0.072 4.032 3.960 -0.000 0.000 0.283 49 G C -0.727 174.208 174.900 0.058 0.000 1.283 49 G CA -0.162 44.969 45.100 0.052 0.000 1.402 49 G HN 0.490 nan 8.290 nan 0.000 0.618 50 D N 0.289 120.742 120.400 0.089 0.000 2.454 50 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 50 D C 0.314 176.630 176.300 0.026 0.000 1.081 50 D CA -0.431 53.596 54.000 0.044 0.000 0.864 50 D CB 0.213 41.030 40.800 0.029 0.000 1.040 50 D HN 0.225 nan 8.370 nan 0.000 0.517 51 N N 1.926 120.631 118.700 0.008 0.000 2.320 51 N HA -0.018 4.722 4.740 -0.000 0.000 0.237 51 N C 1.306 176.813 175.510 -0.005 0.000 1.129 51 N CA -0.015 53.035 53.050 0.000 0.000 0.854 51 N CB 0.686 39.171 38.487 -0.004 0.000 1.083 51 N HN 0.427 nan 8.380 nan 0.000 0.504 52 T N -1.955 112.594 114.554 -0.008 0.000 2.867 52 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 52 T C 1.200 175.894 174.700 -0.011 0.000 1.057 52 T CA 1.030 63.122 62.100 -0.013 0.000 1.136 52 T CB 0.009 68.865 68.868 -0.020 0.000 0.874 52 T HN 0.152 nan 8.240 nan 0.000 0.466 53 Q N 1.315 121.110 119.800 -0.009 0.000 2.404 53 Q HA 0.510 4.850 4.340 -0.000 0.000 0.368 53 Q C 1.032 177.027 176.000 -0.007 0.000 0.939 53 Q CA -0.174 55.625 55.803 -0.007 0.000 1.099 53 Q CB 0.524 29.259 28.738 -0.005 0.000 1.284 53 Q HN 0.685 nan 8.270 nan 0.000 0.421 54 G N 0.122 108.916 108.800 -0.010 0.000 2.564 54 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.273 54 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.273 54 G C 0.790 175.678 174.900 -0.020 0.000 1.242 54 G CA -0.046 45.045 45.100 -0.015 0.000 0.951 54 G HN 0.498 nan 8.290 nan 0.000 0.564 55 c N 0.296 118.875 118.600 -0.035 0.000 2.481 55 c HA 0.174 4.744 4.570 -0.000 0.000 0.275 55 c C 3.078 177.139 174.090 -0.049 0.000 1.419 55 c CA 1.578 57.870 56.329 -0.062 0.000 1.773 55 c CB -1.542 40.907 42.510 -0.102 0.000 1.862 55 c HN 0.823 nan 8.230 nan 0.000 0.530 56 T N 1.764 116.307 114.554 -0.018 0.000 2.788 56 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 56 T C 1.882 176.602 174.700 0.033 0.000 1.044 56 T CA 2.024 64.128 62.100 0.007 0.000 1.139 56 T CB -0.330 68.545 68.868 0.012 0.000 0.867 56 T HN 0.764 nan 8.240 nan 0.000 0.454 57 S N 1.341 117.058 115.700 0.028 0.000 2.607 57 S HA 0.297 4.767 4.470 -0.000 0.000 0.224 57 S C 2.063 176.731 174.600 0.113 0.000 0.969 57 S CA 0.378 58.606 58.200 0.047 0.000 0.927 57 S CB -0.325 62.882 63.200 0.011 0.000 0.772 57 S HN 0.480 nan 8.310 nan 0.000 0.533 58 A N 1.427 124.310 122.820 0.105 0.000 2.168 58 A HA 0.487 4.807 4.320 -0.000 0.000 0.215 58 A C 1.596 179.363 177.584 0.305 0.000 1.152 58 A CA 0.639 52.779 52.037 0.173 0.000 0.716 58 A CB -1.286 17.743 19.000 0.048 0.000 0.794 58 A HN 1.378 nan 8.150 nan 0.000 0.465 59 G N -0.805 108.177 108.800 0.303 0.000 2.645 59 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.239 59 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.239 59 G C -2.480 172.611 174.900 0.318 0.000 1.331 59 G CA -0.178 45.128 45.100 0.344 0.000 0.890 59 G HN 0.506 nan 8.290 nan 0.000 0.572 60 P HA 0.321 nan 4.420 nan 0.000 0.293 60 P C -0.092 177.132 177.300 -0.126 0.000 1.304 60 P CA -0.508 62.596 63.100 0.006 0.000 0.767 60 P CB 0.329 31.971 31.700 -0.097 0.000 1.247 61 H N -1.251 117.556 119.070 -0.439 0.000 2.897 61 H HA 0.027 4.583 4.556 -0.000 0.000 0.347 61 H C 0.032 175.185 175.328 -0.293 0.000 1.068 61 H CA -0.605 55.144 56.048 -0.498 0.000 1.426 61 H CB -0.086 29.374 29.762 -0.504 0.000 1.410 61 H HN 0.269 nan 8.280 nan 0.000 0.597 62 F N 3.273 123.120 119.950 -0.173 0.000 2.533 62 F HA 0.008 4.535 4.527 -0.000 0.000 0.378 62 F C 0.125 175.858 175.800 -0.111 0.000 1.070 62 F CA -0.478 57.426 58.000 -0.160 0.000 1.172 62 F CB -0.103 38.830 39.000 -0.112 0.000 1.085 62 F HN 0.485 nan 8.300 nan 0.000 0.552 63 N N 7.878 126.332 118.700 -0.411 0.000 2.673 63 N HA 0.296 5.036 4.740 -0.000 0.000 0.265 63 N C -2.137 173.177 175.510 -0.327 0.000 1.709 63 N CA -1.345 51.507 53.050 -0.331 0.000 0.792 63 N CB 0.590 38.928 38.487 -0.248 0.000 1.286 63 N HN 0.253 nan 8.380 nan 0.000 0.506 64 P HA -0.018 nan 4.420 nan 0.000 0.223 64 P C 0.816 178.019 177.300 -0.162 0.000 1.151 64 P CA 0.683 63.593 63.100 -0.317 0.000 0.787 64 P CB 0.587 32.021 31.700 -0.442 0.000 0.788 65 L N -0.784 120.377 121.223 -0.105 0.000 2.611 65 L HA 0.151 4.491 4.340 -0.000 0.000 0.229 65 L C 0.324 177.182 176.870 -0.019 0.000 1.137 65 L CA -0.081 54.741 54.840 -0.030 0.000 0.901 65 L CB -0.644 41.425 42.059 0.018 0.000 1.098 65 L HN -0.166 nan 8.230 nan 0.000 0.456 66 S N 0.464 116.149 115.700 -0.026 0.000 3.628 66 S HA -0.176 4.294 4.470 -0.000 0.000 0.373 66 S C 0.304 174.923 174.600 0.032 0.000 0.968 66 S CA 0.896 59.097 58.200 0.002 0.000 1.215 66 S CB -1.282 61.916 63.200 -0.004 0.000 0.912 66 S HN 0.467 nan 8.310 nan 0.000 0.495 67 K N 0.214 120.657 120.400 0.071 0.000 2.393 67 K HA 0.549 4.869 4.320 -0.000 0.000 0.241 67 K C 0.395 177.041 176.600 0.077 0.000 1.055 67 K CA -0.965 55.349 56.287 0.045 0.000 0.951 67 K CB 0.853 33.355 32.500 0.003 0.000 1.285 67 K HN 0.061 nan 8.250 nan 0.000 0.500 68 K N 0.312 120.688 120.400 -0.039 0.000 2.109 68 K HA 0.153 4.473 4.320 -0.000 0.000 0.243 68 K C -0.520 175.809 176.600 -0.452 0.000 1.006 68 K CA -0.477 55.754 56.287 -0.093 0.000 0.917 68 K CB 0.637 33.102 32.500 -0.058 0.000 1.081 68 K HN 0.399 nan 8.250 nan 0.000 0.468 69 H N -0.743 117.972 119.070 -0.593 0.000 2.815 69 H HA 0.343 4.898 4.556 -0.000 0.000 0.350 69 H C 0.065 175.191 175.328 -0.336 0.000 1.080 69 H CA 1.224 56.850 56.048 -0.704 0.000 1.433 69 H CB 0.521 30.130 29.762 -0.255 0.000 1.432 69 H HN 0.626 nan 8.280 nan 0.000 0.592 70 G N 1.564 109.837 108.800 -0.878 0.000 2.782 70 G HA2 0.492 4.452 3.960 -0.000 0.000 0.304 70 G HA3 0.492 4.452 3.960 -0.000 0.000 0.304 70 G C -0.468 174.162 174.900 -0.451 0.000 1.315 70 G CA -0.479 44.336 45.100 -0.475 0.000 0.791 70 G HN 0.882 nan 8.290 nan 0.000 0.519 71 G N -0.873 107.803 108.800 -0.207 0.000 2.502 71 G HA2 0.566 4.526 3.960 -0.000 0.000 0.305 71 G HA3 0.566 4.526 3.960 -0.000 0.000 0.305 71 G C -1.046 173.800 174.900 -0.091 0.000 1.190 71 G CA -0.962 44.074 45.100 -0.107 0.000 0.933 71 G HN 0.339 nan 8.290 nan 0.000 0.503 72 P HA -0.046 nan 4.420 nan 0.000 0.222 72 P C 0.997 178.282 177.300 -0.025 0.000 1.147 72 P CA 1.173 64.263 63.100 -0.016 0.000 0.790 72 P CB 0.319 32.036 31.700 0.028 0.000 0.780 73 K N -0.995 119.389 120.400 -0.027 0.000 2.374 73 K HA 0.082 4.402 4.320 -0.000 0.000 0.196 73 K C 0.334 176.910 176.600 -0.039 0.000 1.023 73 K CA -0.098 56.173 56.287 -0.027 0.000 1.103 73 K CB 0.103 32.593 32.500 -0.016 0.000 0.848 73 K HN 0.170 nan 8.250 nan 0.000 0.528 74 D N 0.880 121.246 120.400 -0.057 0.000 2.329 74 D HA -0.044 4.596 4.640 -0.000 0.000 0.246 74 D C 0.572 176.832 176.300 -0.066 0.000 1.111 74 D CA 0.109 54.071 54.000 -0.064 0.000 0.941 74 D CB 1.460 42.207 40.800 -0.088 0.000 1.169 74 D HN -0.015 nan 8.370 nan 0.000 0.441 75 D N -0.089 120.276 120.400 -0.059 0.000 2.162 75 D HA -0.149 4.491 4.640 -0.000 0.000 0.203 75 D C 0.200 176.459 176.300 -0.068 0.000 0.967 75 D CA 0.633 54.598 54.000 -0.057 0.000 0.840 75 D CB 0.326 41.099 40.800 -0.044 0.000 0.972 75 D HN 0.215 nan 8.370 nan 0.000 0.482 76 E N 0.403 120.557 120.200 -0.077 0.000 1.963 76 E HA 0.240 4.590 4.350 -0.000 0.000 0.274 76 E C -0.639 175.871 176.600 -0.149 0.000 1.061 76 E CA -0.319 56.026 56.400 -0.092 0.000 0.847 76 E CB 0.049 29.702 29.700 -0.079 0.000 1.083 76 E HN 0.305 nan 8.360 nan 0.000 0.402 77 R N 1.920 122.323 120.500 -0.162 0.000 2.733 77 R HA 0.459 4.799 4.340 -0.000 0.000 0.272 77 R C -0.798 175.387 176.300 -0.192 0.000 1.029 77 R CA -0.988 54.954 56.100 -0.263 0.000 0.888 77 R CB 0.690 30.860 30.300 -0.217 0.000 1.251 77 R HN 0.358 nan 8.270 nan 0.000 0.464 78 H N -0.550 118.453 119.070 -0.112 0.000 2.547 78 H HA 0.141 4.697 4.556 0.000 0.000 0.362 78 H C 1.059 176.325 175.328 -0.105 0.000 1.181 78 H CA -0.691 55.305 56.048 -0.087 0.000 1.376 78 H CB 1.611 31.364 29.762 -0.015 0.000 1.488 78 H HN 0.257 nan 8.280 nan 0.000 0.583 79 V N 1.871 121.780 119.914 -0.009 0.000 2.392 79 V HA -0.197 3.923 4.120 -0.000 0.000 0.249 79 V C 2.270 178.400 176.094 0.061 0.000 1.059 79 V CA 2.323 64.607 62.300 -0.028 0.000 1.051 79 V CB -0.709 31.029 31.823 -0.142 0.000 0.658 79 V HN 1.065 nan 8.190 nan 0.000 0.455 80 G N -0.496 108.356 108.800 0.087 0.000 2.956 80 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.207 80 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.207 80 G C 0.130 175.028 174.900 -0.005 0.000 1.162 80 G CA -0.065 45.082 45.100 0.077 0.000 0.796 80 G HN 0.454 nan 8.290 nan 0.000 0.527 81 D N 0.859 121.260 120.400 0.001 0.000 2.422 81 D HA 0.208 4.848 4.640 -0.000 0.000 0.227 81 D C 0.960 177.306 176.300 0.077 0.000 1.190 81 D CA -0.065 53.932 54.000 -0.004 0.000 0.905 81 D CB 1.299 41.998 40.800 -0.168 0.000 1.034 81 D HN 0.116 nan 8.370 nan 0.000 0.507 82 L N 1.496 122.823 121.223 0.173 0.000 2.791 82 L HA 0.249 4.589 4.340 -0.000 0.000 0.239 82 L C 1.476 178.489 176.870 0.238 0.000 1.203 82 L CA -0.354 54.601 54.840 0.192 0.000 1.002 82 L CB -0.336 41.850 42.059 0.212 0.000 1.295 82 L HN 0.514 nan 8.230 nan 0.000 0.504 83 G N 1.081 110.019 108.800 0.230 0.000 2.528 83 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.262 83 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.262 83 G C -0.215 174.812 174.900 0.212 0.000 1.200 83 G CA -0.439 44.778 45.100 0.195 0.000 0.951 83 G HN 0.329 nan 8.290 nan 0.000 0.566 84 N N 0.032 118.818 118.700 0.145 0.000 2.384 84 N HA 0.613 5.353 4.740 -0.000 0.000 0.301 84 N C 0.080 175.620 175.510 0.050 0.000 1.133 84 N CA 0.258 53.374 53.050 0.111 0.000 0.853 84 N CB 2.108 40.636 38.487 0.068 0.000 1.241 84 N HN 1.229 nan 8.380 nan 0.000 0.502 85 V N -1.401 118.511 119.914 -0.003 0.000 2.667 85 V HA 0.696 4.816 4.120 -0.000 0.000 0.308 85 V C 0.019 176.108 176.094 -0.008 0.000 1.048 85 V CA -0.478 61.755 62.300 -0.110 0.000 0.928 85 V CB 1.591 33.206 31.823 -0.348 0.000 1.004 85 V HN 0.537 nan 8.190 nan 0.000 0.444 86 T N 3.503 118.046 114.554 -0.017 0.000 2.786 86 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 86 T C 0.115 174.829 174.700 0.023 0.000 0.992 86 T CA 0.091 62.204 62.100 0.022 0.000 0.954 86 T CB 1.210 70.079 68.868 0.001 0.000 0.934 86 T HN 1.320 nan 8.240 nan 0.000 0.440 87 A N 3.463 126.330 122.820 0.078 0.000 2.327 87 A HA 0.615 4.935 4.320 -0.000 0.000 0.283 87 A C 0.500 178.101 177.584 0.029 0.000 1.127 87 A CA -0.819 51.243 52.037 0.042 0.000 0.810 87 A CB 0.272 19.313 19.000 0.068 0.000 1.066 87 A HN 0.870 nan 8.150 nan 0.000 0.492 88 D N 1.101 121.506 120.400 0.008 0.000 2.425 88 D HA 0.041 4.681 4.640 -0.000 0.000 0.274 88 D C 1.180 177.486 176.300 0.011 0.000 1.242 88 D CA 0.073 54.077 54.000 0.006 0.000 1.060 88 D CB 0.226 41.024 40.800 -0.003 0.000 1.112 88 D HN 0.532 nan 8.370 nan 0.000 0.561 89 K N -0.748 119.656 120.400 0.007 0.000 2.283 89 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 89 K C 0.584 177.188 176.600 0.006 0.000 1.048 89 K CA 0.726 57.019 56.287 0.009 0.000 0.948 89 K CB -0.328 32.176 32.500 0.006 0.000 0.742 89 K HN 0.201 nan 8.250 nan 0.000 0.458 90 N N 0.778 119.479 118.700 0.001 0.000 2.467 90 N HA 0.006 4.746 4.740 -0.000 0.000 0.184 90 N C 0.999 176.505 175.510 -0.007 0.000 1.106 90 N CA 1.103 54.151 53.050 -0.003 0.000 0.892 90 N CB 0.744 39.226 38.487 -0.007 0.000 0.969 90 N HN 0.571 nan 8.380 nan 0.000 0.454 91 G N -0.052 108.745 108.800 -0.005 0.000 2.159 91 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 91 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 91 G C -0.244 174.635 174.900 -0.035 0.000 0.986 91 G CA -0.031 45.060 45.100 -0.016 0.000 0.651 91 G HN 0.174 nan 8.290 nan 0.000 0.523 92 V N 1.021 120.917 119.914 -0.029 0.000 2.407 92 V HA 0.771 4.891 4.120 -0.000 0.000 0.278 92 V C 0.594 176.661 176.094 -0.044 0.000 1.037 92 V CA -0.029 62.247 62.300 -0.040 0.000 0.900 92 V CB 1.438 33.242 31.823 -0.031 0.000 0.983 92 V HN 1.186 nan 8.190 nan 0.000 0.459 93 A N 6.536 129.314 122.820 -0.069 0.000 2.318 93 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 93 A C -0.685 176.837 177.584 -0.103 0.000 1.159 93 A CA -0.561 51.425 52.037 -0.085 0.000 0.799 93 A CB 0.654 19.583 19.000 -0.117 0.000 1.194 93 A HN 0.603 nan 8.150 nan 0.000 0.479 94 I N 3.231 123.748 120.570 -0.088 0.000 2.342 94 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 94 I C -0.119 175.929 176.117 -0.115 0.000 1.010 94 I CA -0.445 60.804 61.300 -0.084 0.000 1.308 94 I CB 1.090 39.057 38.000 -0.054 0.000 1.400 94 I HN 0.278 nan 8.210 nan 0.000 0.488 95 V N 6.188 126.024 119.914 -0.131 0.000 2.398 95 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 95 V C -0.047 175.995 176.094 -0.087 0.000 1.026 95 V CA -0.450 61.753 62.300 -0.162 0.000 0.868 95 V CB 1.806 33.486 31.823 -0.238 0.000 0.982 95 V HN 0.716 nan 8.190 nan 0.000 0.443 96 D N 5.541 125.904 120.400 -0.062 0.000 2.323 96 D HA 0.429 5.069 4.640 -0.000 0.000 0.242 96 D C -1.369 174.930 176.300 -0.003 0.000 1.347 96 D CA -0.143 53.840 54.000 -0.028 0.000 0.988 96 D CB 1.296 42.081 40.800 -0.025 0.000 1.314 96 D HN 0.421 nan 8.370 nan 0.000 0.564 97 I N 2.404 122.985 120.570 0.020 0.000 2.619 97 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 97 I C -0.446 175.702 176.117 0.053 0.000 1.100 97 I CA -0.987 60.343 61.300 0.049 0.000 1.043 97 I CB 2.685 40.746 38.000 0.101 0.000 1.239 97 I HN 0.028 nan 8.210 nan 0.000 0.420 98 V N 4.123 124.066 119.914 0.048 0.000 2.459 98 V HA 0.436 4.555 4.120 -0.000 0.000 0.295 98 V C -0.909 175.217 176.094 0.053 0.000 1.029 98 V CA -0.381 61.949 62.300 0.049 0.000 0.874 98 V CB 1.886 33.728 31.823 0.031 0.000 0.985 98 V HN 0.700 nan 8.190 nan 0.000 0.438 99 D N 4.723 125.161 120.400 0.063 0.000 2.780 99 D HA 0.592 5.232 4.640 -0.000 0.000 0.242 99 D C -2.114 174.202 176.300 0.027 0.000 1.135 99 D CA -1.482 52.548 54.000 0.051 0.000 0.859 99 D CB 3.226 44.074 40.800 0.081 0.000 1.530 99 D HN 0.284 nan 8.370 nan 0.000 0.493 100 P HA 0.165 nan 4.420 nan 0.000 0.261 100 P C 0.717 177.967 177.300 -0.084 0.000 1.268 100 P CA 0.161 63.240 63.100 -0.035 0.000 0.833 100 P CB 0.640 32.315 31.700 -0.042 0.000 1.231 101 L N -0.636 120.541 121.223 -0.078 0.000 2.467 101 L HA 0.236 4.576 4.340 -0.000 0.000 0.213 101 L C 1.620 178.439 176.870 -0.084 0.000 1.053 101 L CA 0.030 54.776 54.840 -0.157 0.000 0.847 101 L CB -0.108 41.881 42.059 -0.118 0.000 1.075 101 L HN -0.125 nan 8.230 nan 0.000 0.479 102 I N -2.119 118.475 120.570 0.040 0.000 3.156 102 I HA 0.479 4.649 4.170 -0.000 0.000 0.306 102 I C 0.584 176.766 176.117 0.108 0.000 1.048 102 I CA -0.218 61.161 61.300 0.132 0.000 1.207 102 I CB 1.323 39.407 38.000 0.140 0.000 1.456 102 I HN 0.126 nan 8.210 nan 0.000 0.616 103 S N 1.586 117.364 115.700 0.131 0.000 3.241 103 S HA 0.370 4.840 4.470 -0.000 0.000 0.305 103 S C -0.257 174.368 174.600 0.041 0.000 1.234 103 S CA -0.883 57.368 58.200 0.086 0.000 1.238 103 S CB 0.512 63.759 63.200 0.079 0.000 1.504 103 S HN 0.655 nan 8.310 nan 0.000 0.508 104 L N 1.583 122.828 121.223 0.037 0.000 3.014 104 L HA 0.517 4.857 4.340 -0.000 0.000 0.263 104 L C -0.164 176.712 176.870 0.009 0.000 1.207 104 L CA -0.036 54.804 54.840 -0.001 0.000 1.017 104 L CB 0.246 42.311 42.059 0.010 0.000 1.360 104 L HN 0.762 nan 8.230 nan 0.000 0.560 105 S N -1.573 114.148 115.700 0.035 0.000 2.578 105 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 105 S C -0.166 174.467 174.600 0.055 0.000 1.145 105 S CA -0.293 57.925 58.200 0.030 0.000 0.835 105 S CB 2.053 65.269 63.200 0.028 0.000 1.104 105 S HN 0.359 nan 8.310 nan 0.000 0.458 106 G N 1.360 110.181 108.800 0.035 0.000 2.681 106 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 106 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 106 G C 0.435 175.342 174.900 0.012 0.000 1.353 106 G CA 0.521 45.642 45.100 0.035 0.000 0.872 106 G HN 1.189 nan 8.290 nan 0.000 0.557 107 E N -0.981 119.187 120.200 -0.052 0.000 2.160 107 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 107 E C 1.729 178.195 176.600 -0.224 0.000 0.991 107 E CA 1.965 58.239 56.400 -0.210 0.000 0.810 107 E CB -0.149 29.285 29.700 -0.443 0.000 0.742 107 E HN 0.589 nan 8.360 nan 0.000 0.466 108 Y N 0.426 120.804 120.300 0.130 0.000 2.461 108 Y HA 0.217 4.767 4.550 0.000 0.000 0.277 108 Y C 0.882 176.925 175.900 0.238 0.000 1.182 108 Y CA -0.123 58.103 58.100 0.210 0.000 1.276 108 Y CB 0.365 38.886 38.460 0.101 0.000 1.087 108 Y HN -0.127 nan 8.280 nan 0.000 0.519 109 S N 1.407 117.215 115.700 0.181 0.000 2.549 109 S HA 0.067 4.537 4.470 -0.000 0.000 0.286 109 S C 1.223 175.745 174.600 -0.129 0.000 1.314 109 S CA -0.294 57.927 58.200 0.034 0.000 1.062 109 S CB 0.139 63.322 63.200 -0.029 0.000 0.865 109 S HN 0.504 nan 8.310 nan 0.000 0.498 110 I N 2.869 123.330 120.570 -0.180 0.000 3.956 110 I HA 0.375 4.545 4.170 -0.000 0.000 0.333 110 I C -0.237 175.679 176.117 -0.334 0.000 1.302 110 I CA -0.545 60.554 61.300 -0.334 0.000 1.122 110 I CB 0.063 37.887 38.000 -0.293 0.000 1.013 110 I HN 0.351 nan 8.210 nan 0.000 0.405 111 I N 3.858 124.278 120.570 -0.251 0.000 2.668 111 I HA 0.105 4.275 4.170 -0.000 0.000 0.285 111 I C 1.564 177.575 176.117 -0.176 0.000 1.168 111 I CA 1.249 62.430 61.300 -0.198 0.000 1.424 111 I CB -0.421 37.504 38.000 -0.125 0.000 1.377 111 I HN 0.617 nan 8.210 nan 0.000 0.560 112 G N 6.095 114.808 108.800 -0.145 0.000 2.159 112 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 112 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 112 G C 0.639 175.464 174.900 -0.126 0.000 0.977 112 G CA -0.092 44.943 45.100 -0.107 0.000 0.652 112 G HN 0.585 nan 8.290 nan 0.000 0.531 113 R N -0.711 119.676 120.500 -0.188 0.000 2.867 113 R HA 0.714 5.054 4.340 -0.000 0.000 0.227 113 R C -0.509 175.724 176.300 -0.111 0.000 1.372 113 R CA -0.306 55.680 56.100 -0.191 0.000 1.083 113 R CB 0.634 30.719 30.300 -0.359 0.000 1.596 113 R HN 0.119 nan 8.270 nan 0.000 0.522 114 T N 1.442 115.960 114.554 -0.059 0.000 2.792 114 T HA 0.292 4.642 4.350 -0.000 0.000 0.280 114 T C -0.614 174.091 174.700 0.007 0.000 0.990 114 T CA -0.579 61.513 62.100 -0.014 0.000 0.960 114 T CB 1.234 70.112 68.868 0.017 0.000 0.939 114 T HN 0.195 nan 8.240 nan 0.000 0.439 115 M N 4.400 123.995 119.600 -0.008 0.000 2.185 115 M HA 0.463 4.943 4.480 -0.000 0.000 0.357 115 M C -1.126 175.146 176.300 -0.047 0.000 1.260 115 M CA -0.403 54.874 55.300 -0.037 0.000 1.124 115 M CB 0.346 32.961 32.600 0.026 0.000 1.600 115 M HN 0.354 nan 8.290 nan 0.000 0.467 116 V N 5.510 125.381 119.914 -0.073 0.000 2.588 116 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 116 V C -1.070 174.981 176.094 -0.071 0.000 1.042 116 V CA -0.975 61.248 62.300 -0.128 0.000 0.877 116 V CB 1.934 33.589 31.823 -0.280 0.000 0.996 116 V HN 0.637 nan 8.190 nan 0.000 0.425 117 V N 4.903 124.804 119.914 -0.022 0.000 2.483 117 V HA 0.587 4.707 4.120 -0.000 0.000 0.295 117 V C -0.371 175.688 176.094 -0.058 0.000 1.035 117 V CA -0.189 62.177 62.300 0.109 0.000 0.896 117 V CB 1.394 33.312 31.823 0.159 0.000 0.986 117 V HN 0.905 nan 8.190 nan 0.000 0.447 118 H N 3.421 122.579 119.070 0.146 0.000 2.559 118 H HA 0.310 4.866 4.556 -0.000 0.000 0.343 118 H C 0.594 176.074 175.328 0.253 0.000 1.209 118 H CA 0.090 56.234 56.048 0.161 0.000 1.287 118 H CB 2.047 31.907 29.762 0.162 0.000 1.650 118 H HN 0.856 nan 8.280 nan 0.000 0.567 119 E N 1.088 121.497 120.200 0.348 0.000 2.072 119 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 119 E C -0.182 176.572 176.600 0.256 0.000 0.985 119 E CA 1.134 57.713 56.400 0.298 0.000 0.801 119 E CB 0.401 30.211 29.700 0.182 0.000 0.750 119 E HN 0.365 nan 8.360 nan 0.000 0.452 120 K N 0.072 120.566 120.400 0.157 0.000 2.280 120 K HA 0.379 4.699 4.320 -0.000 0.000 0.234 120 K C -2.662 173.923 176.600 -0.024 0.000 1.028 120 K CA -2.480 53.813 56.287 0.009 0.000 0.882 120 K CB 1.606 34.126 32.500 0.034 0.000 1.194 120 K HN -0.140 nan 8.250 nan 0.000 0.458 121 P HA -0.046 nan 4.420 nan 0.000 0.268 121 P C -1.096 176.228 177.300 0.040 0.000 1.205 121 P CA 0.010 63.089 63.100 -0.035 0.000 0.771 121 P CB 0.419 32.094 31.700 -0.041 0.000 0.858 122 D N 1.993 122.451 120.400 0.096 0.000 2.312 122 D HA 0.003 4.643 4.640 -0.000 0.000 0.252 122 D C 0.394 176.776 176.300 0.137 0.000 1.150 122 D CA -0.159 53.947 54.000 0.176 0.000 0.870 122 D CB 0.527 41.529 40.800 0.336 0.000 1.153 122 D HN 0.315 nan 8.370 nan 0.000 0.457 123 D N 3.522 123.993 120.400 0.119 0.000 2.328 123 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 123 D C 1.020 177.380 176.300 0.099 0.000 1.066 123 D CA -0.162 53.887 54.000 0.083 0.000 0.861 123 D CB -0.644 40.187 40.800 0.052 0.000 0.912 123 D HN 0.545 nan 8.370 nan 0.000 0.521 124 L N -1.037 120.282 121.223 0.161 0.000 3.717 124 L HA -0.195 4.145 4.340 -0.000 0.000 0.411 124 L C 1.243 178.151 176.870 0.063 0.000 1.233 124 L CA 0.123 55.021 54.840 0.096 0.000 0.917 124 L CB -2.316 39.762 42.059 0.031 0.000 1.902 124 L HN 0.381 nan 8.230 nan 0.000 0.894 125 G N -0.366 108.540 108.800 0.177 0.000 2.148 125 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 125 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 125 G C 0.649 175.575 174.900 0.045 0.000 0.981 125 G CA 0.572 45.739 45.100 0.113 0.000 0.670 125 G HN 0.561 nan 8.290 nan 0.000 0.528 126 R N -0.210 120.314 120.500 0.041 0.000 2.577 126 R HA 0.327 4.667 4.340 -0.000 0.000 0.344 126 R C 2.272 178.583 176.300 0.020 0.000 1.037 126 R CA 0.417 56.529 56.100 0.021 0.000 1.102 126 R CB 0.368 30.677 30.300 0.014 0.000 1.313 126 R HN 0.263 nan 8.270 nan 0.000 0.561 127 G N -0.002 108.812 108.800 0.024 0.000 2.448 127 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 127 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 127 G C 1.048 175.954 174.900 0.010 0.000 1.135 127 G CA 0.777 45.887 45.100 0.016 0.000 0.784 127 G HN 0.444 nan 8.290 nan 0.000 0.543 128 G N -0.294 108.511 108.800 0.009 0.000 2.159 128 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 128 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 128 G C 0.149 175.051 174.900 0.004 0.000 0.986 128 G CA 0.380 45.483 45.100 0.006 0.000 0.651 128 G HN 0.977 nan 8.290 nan 0.000 0.523 129 N N -0.367 118.335 118.700 0.003 0.000 2.619 129 N HA 0.505 5.245 4.740 -0.000 0.000 0.294 129 N C 0.831 176.341 175.510 -0.000 0.000 1.279 129 N CA -0.404 52.647 53.050 0.001 0.000 0.867 129 N CB 0.756 39.242 38.487 -0.000 0.000 1.329 129 N HN 0.117 nan 8.380 nan 0.000 0.557 130 E N -0.436 119.763 120.200 -0.002 0.000 2.072 130 E HA -0.261 4.089 4.350 -0.000 0.000 0.191 130 E C 0.945 177.539 176.600 -0.010 0.000 0.985 130 E CA 1.090 57.489 56.400 -0.003 0.000 0.801 130 E CB 0.044 29.743 29.700 -0.003 0.000 0.750 130 E HN 0.657 nan 8.360 nan 0.000 0.452 131 E N 0.591 120.781 120.200 -0.016 0.000 2.097 131 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 131 E C 1.979 178.549 176.600 -0.050 0.000 1.000 131 E CA 1.572 57.952 56.400 -0.034 0.000 0.804 131 E CB -0.590 29.093 29.700 -0.028 0.000 0.740 131 E HN 0.129 nan 8.360 nan 0.000 0.454 132 S N -1.096 114.587 115.700 -0.028 0.000 2.392 132 S HA -0.225 4.245 4.470 -0.000 0.000 0.232 132 S C 1.921 176.528 174.600 0.012 0.000 1.041 132 S CA 2.214 60.407 58.200 -0.011 0.000 1.026 132 S CB -0.777 62.434 63.200 0.018 0.000 0.845 132 S HN 0.668 nan 8.310 nan 0.000 0.465 133 T N -2.158 112.405 114.554 0.015 0.000 3.148 133 T HA 0.221 4.571 4.350 -0.000 0.000 0.253 133 T C 1.304 176.042 174.700 0.063 0.000 1.134 133 T CA 0.504 62.629 62.100 0.042 0.000 1.051 133 T CB -0.014 68.867 68.868 0.022 0.000 0.959 133 T HN 0.413 nan 8.240 nan 0.000 0.525 134 K N 0.754 121.152 120.400 -0.004 0.000 2.325 134 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 134 K C 2.074 178.532 176.600 -0.237 0.000 1.128 134 K CA 0.975 57.251 56.287 -0.018 0.000 0.931 134 K CB 0.567 33.023 32.500 -0.074 0.000 1.125 134 K HN 0.425 nan 8.250 nan 0.000 0.487 135 T N -3.492 110.810 114.554 -0.420 0.000 3.058 135 T HA 0.235 4.585 4.350 -0.000 0.000 0.278 135 T C 1.221 175.513 174.700 -0.679 0.000 0.974 135 T CA 0.283 62.022 62.100 -0.603 0.000 0.893 135 T CB 1.034 69.712 68.868 -0.317 0.000 1.138 135 T HN 0.274 nan 8.240 nan 0.000 0.529 136 G N 2.815 111.253 108.800 -0.603 0.000 2.168 136 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 136 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 136 G C 0.415 175.276 174.900 -0.065 0.000 0.997 136 G CA 0.165 45.160 45.100 -0.176 0.000 0.708 136 G HN 0.648 nan 8.290 nan 0.000 0.520 137 N N -2.293 116.353 118.700 -0.090 0.000 2.725 137 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 137 N C 1.434 176.931 175.510 -0.022 0.000 1.103 137 N CA 1.482 54.508 53.050 -0.040 0.000 0.707 137 N CB -1.322 37.159 38.487 -0.011 0.000 1.043 137 N HN 1.536 nan 8.380 nan 0.000 0.553 138 A N -0.126 122.660 122.820 -0.057 0.000 2.235 138 A HA 0.410 4.730 4.320 -0.000 0.000 0.208 138 A C 1.602 179.205 177.584 0.031 0.000 1.172 138 A CA 1.684 53.695 52.037 -0.043 0.000 0.786 138 A CB -0.226 18.672 19.000 -0.171 0.000 0.804 138 A HN 1.139 nan 8.150 nan 0.000 0.479 139 G N -0.373 108.458 108.800 0.052 0.000 2.539 139 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.256 139 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.256 139 G C 0.383 175.442 174.900 0.266 0.000 1.233 139 G CA 0.379 45.556 45.100 0.127 0.000 0.936 139 G HN 1.758 nan 8.290 nan 0.000 0.571 140 S N -0.171 115.659 115.700 0.217 0.000 2.603 140 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 140 S C 0.422 175.132 174.600 0.183 0.000 1.317 140 S CA 0.032 58.344 58.200 0.187 0.000 1.012 140 S CB 1.203 64.463 63.200 0.101 0.000 0.926 140 S HN 0.803 nan 8.310 nan 0.000 0.539 141 R N 1.748 122.276 120.500 0.046 0.000 2.248 141 R HA 0.288 4.628 4.340 -0.000 0.000 0.337 141 R C 0.550 176.802 176.300 -0.080 0.000 1.106 141 R CA -0.243 55.776 56.100 -0.135 0.000 0.959 141 R CB 0.092 30.291 30.300 -0.169 0.000 1.075 141 R HN 0.651 nan 8.270 nan 0.000 0.480 142 L N 1.480 122.662 121.223 -0.069 0.000 2.156 142 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 142 L C 0.871 177.709 176.870 -0.053 0.000 1.095 142 L CA 0.721 55.538 54.840 -0.039 0.000 0.770 142 L CB -0.033 42.008 42.059 -0.031 0.000 0.914 142 L HN 0.621 nan 8.230 nan 0.000 0.439 143 A N -1.134 121.643 122.820 -0.071 0.000 2.605 143 A HA 0.598 4.918 4.320 -0.000 0.000 0.294 143 A C -1.179 176.368 177.584 -0.062 0.000 1.062 143 A CA -0.578 51.427 52.037 -0.053 0.000 0.682 143 A CB 1.085 20.063 19.000 -0.035 0.000 1.278 143 A HN 0.216 nan 8.150 nan 0.000 0.410 144 c N -0.761 117.811 118.600 -0.046 0.000 3.321 144 c HA 1.052 5.622 4.570 -0.000 0.000 0.329 144 c C 0.057 174.136 174.090 -0.019 0.000 1.394 144 c CA -0.075 56.227 56.329 -0.046 0.000 1.291 144 c CB 1.223 43.684 42.510 -0.083 0.000 1.606 144 c HN 2.505 nan 8.230 nan 0.000 0.463 145 G N -0.039 108.756 108.800 -0.008 0.000 2.673 145 G HA2 0.617 4.576 3.960 -0.000 0.000 0.292 145 G HA3 0.617 4.576 3.960 -0.000 0.000 0.292 145 G C -1.575 173.324 174.900 -0.001 0.000 1.450 145 G CA -0.520 44.580 45.100 0.000 0.000 0.837 145 G HN 1.265 nan 8.290 nan 0.000 0.505 146 V N 1.486 121.396 119.914 -0.006 0.000 2.555 146 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 146 V C 0.595 176.675 176.094 -0.023 0.000 1.044 146 V CA -0.169 62.119 62.300 -0.019 0.000 1.026 146 V CB 1.059 32.872 31.823 -0.017 0.000 0.981 146 V HN 0.522 nan 8.190 nan 0.000 0.480 147 I N 4.690 125.221 120.570 -0.064 0.000 2.436 147 I HA 0.422 4.592 4.170 -0.000 0.000 0.289 147 I C 0.987 177.053 176.117 -0.085 0.000 1.083 147 I CA 0.676 61.918 61.300 -0.097 0.000 1.372 147 I CB 0.540 38.374 38.000 -0.276 0.000 1.408 147 I HN 0.735 nan 8.210 nan 0.000 0.516 148 G N 6.439 115.219 108.800 -0.033 0.000 2.511 148 G HA2 0.681 4.641 3.960 -0.000 0.000 0.318 148 G HA3 0.681 4.641 3.960 -0.000 0.000 0.318 148 G C -0.472 174.428 174.900 -0.001 0.000 1.210 148 G CA -0.852 44.236 45.100 -0.020 0.000 0.969 148 G HN 0.459 nan 8.290 nan 0.000 0.484 149 I N 1.125 121.695 120.570 -0.001 0.000 2.556 149 I HA 0.351 4.521 4.170 -0.000 0.000 0.284 149 I C 0.882 177.023 176.117 0.040 0.000 1.114 149 I CA 0.073 61.383 61.300 0.016 0.000 1.418 149 I CB 1.109 39.113 38.000 0.007 0.000 1.394 149 I HN 0.504 nan 8.210 nan 0.000 0.552 150 A N 7.024 129.882 122.820 0.063 0.000 2.350 150 A HA 0.579 4.899 4.320 -0.000 0.000 0.318 150 A C -0.287 177.335 177.584 0.062 0.000 1.132 150 A CA -0.768 51.316 52.037 0.078 0.000 0.811 150 A CB 1.360 20.436 19.000 0.128 0.000 1.313 150 A HN 0.729 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.434 120.400 0.057 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.311 56.287 0.041 0.000 0.838 151 K CB 0.000 32.520 32.500 0.033 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543