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 1cob_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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 T N -1.854 112.724 114.554 0.040 0.000 3.010 2 T HA 0.405 4.755 4.350 -0.000 0.000 0.257 2 T C 0.370 175.116 174.700 0.077 0.000 1.020 2 T CA 0.297 62.429 62.100 0.054 0.000 0.938 2 T CB -0.085 68.811 68.868 0.046 0.000 1.049 2 T HN 0.587 nan 8.240 nan 0.000 0.522 3 K N 0.570 121.019 120.400 0.081 0.000 2.523 3 K HA 0.788 5.108 4.320 -0.000 0.000 0.257 3 K C -1.450 175.221 176.600 0.117 0.000 0.932 3 K CA -0.895 55.464 56.287 0.120 0.000 0.812 3 K CB 2.651 35.223 32.500 0.119 0.000 1.326 3 K HN 0.170 nan 8.250 nan 0.000 0.433 4 A N 1.188 124.117 122.820 0.181 0.000 2.532 4 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 4 A C -1.577 176.155 177.584 0.247 0.000 1.143 4 A CA -0.806 51.322 52.037 0.151 0.000 0.728 4 A CB 2.183 21.196 19.000 0.021 0.000 1.317 4 A HN 0.423 nan 8.150 nan 0.000 0.414 5 V N -0.961 119.048 119.914 0.158 0.000 3.087 5 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 5 V C -1.492 174.652 176.094 0.085 0.000 1.187 5 V CA -0.261 62.074 62.300 0.058 0.000 0.999 5 V CB 1.741 33.503 31.823 -0.101 0.000 1.049 5 V HN 1.797 nan 8.190 nan 0.000 0.431 6 C N 4.947 124.283 119.300 0.059 0.000 2.686 6 C HA 0.808 5.268 4.460 -0.000 0.000 0.318 6 C C -1.073 173.926 174.990 0.015 0.000 1.160 6 C CA -0.259 58.810 59.018 0.084 0.000 1.396 6 C CB 1.027 28.915 27.740 0.245 0.000 1.924 6 C HN 0.864 nan 8.230 nan 0.000 0.471 7 V N 7.107 127.026 119.914 0.009 0.000 2.357 7 V HA 0.405 4.525 4.120 -0.000 0.000 0.284 7 V C -0.105 175.994 176.094 0.009 0.000 1.018 7 V CA -0.245 62.055 62.300 -0.000 0.000 0.841 7 V CB 1.353 33.172 31.823 -0.006 0.000 0.991 7 V HN 0.756 nan 8.190 nan 0.000 0.437 8 L N 6.408 127.639 121.223 0.014 0.000 2.290 8 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 8 L C 0.174 177.040 176.870 -0.005 0.000 1.078 8 L CA 0.027 54.873 54.840 0.011 0.000 0.815 8 L CB 0.616 42.694 42.059 0.032 0.000 1.162 8 L HN 0.552 nan 8.230 nan 0.000 0.435 9 K N 1.899 122.291 120.400 -0.014 0.000 2.512 9 K HA 0.820 5.140 4.320 -0.000 0.000 0.263 9 K C -0.352 176.233 176.600 -0.025 0.000 0.966 9 K CA -0.804 55.472 56.287 -0.018 0.000 0.851 9 K CB 2.710 35.202 32.500 -0.013 0.000 1.395 9 K HN 0.682 nan 8.250 nan 0.000 0.440 10 G N -0.162 108.623 108.800 -0.025 0.000 2.846 10 G HA2 0.154 4.114 3.960 -0.000 0.000 0.299 10 G HA3 0.154 4.114 3.960 -0.000 0.000 0.299 10 G C -0.829 174.059 174.900 -0.020 0.000 1.242 10 G CA -0.360 44.724 45.100 -0.028 0.000 0.800 10 G HN 0.507 nan 8.290 nan 0.000 0.538 11 D N -0.022 120.367 120.400 -0.019 0.000 2.339 11 D HA 0.236 4.876 4.640 -0.000 0.000 0.217 11 D C 1.137 177.431 176.300 -0.010 0.000 1.050 11 D CA 0.767 54.760 54.000 -0.012 0.000 0.856 11 D CB 1.175 41.969 40.800 -0.009 0.000 0.922 11 D HN 0.431 nan 8.370 nan 0.000 0.518 12 G N 0.925 109.717 108.800 -0.013 0.000 3.262 12 G HA2 0.347 4.307 3.960 -0.000 0.000 0.229 12 G HA3 0.347 4.307 3.960 -0.000 0.000 0.229 12 G C -1.812 173.079 174.900 -0.015 0.000 1.280 12 G CA -0.565 44.528 45.100 -0.011 0.000 0.951 12 G HN -0.172 nan 8.290 nan 0.000 0.589 13 P HA 0.123 nan 4.420 nan 0.000 0.241 13 P C 0.369 177.652 177.300 -0.028 0.000 1.191 13 P CA 0.036 63.125 63.100 -0.018 0.000 0.771 13 P CB 0.125 31.816 31.700 -0.016 0.000 0.929 14 V N 1.315 121.208 119.914 -0.036 0.000 2.479 14 V HA 0.079 4.199 4.120 -0.000 0.000 0.281 14 V C 0.473 176.542 176.094 -0.040 0.000 1.031 14 V CA 0.576 62.846 62.300 -0.051 0.000 1.038 14 V CB 0.052 31.831 31.823 -0.072 0.000 0.981 14 V HN 0.165 nan 8.190 nan 0.000 0.478 15 Q N 2.161 121.937 119.800 -0.040 0.000 2.456 15 Q HA 0.790 5.130 4.340 -0.000 0.000 0.284 15 Q C -0.257 175.727 176.000 -0.027 0.000 1.061 15 Q CA -0.460 55.327 55.803 -0.027 0.000 0.799 15 Q CB 2.911 31.636 28.738 -0.021 0.000 1.445 15 Q HN 0.938 nan 8.270 nan 0.000 0.411 16 G N -0.034 108.757 108.800 -0.014 0.000 2.338 16 G HA2 0.453 4.413 3.960 -0.000 0.000 0.295 16 G HA3 0.453 4.413 3.960 -0.000 0.000 0.295 16 G C -1.622 173.277 174.900 -0.001 0.000 1.461 16 G CA -0.505 44.588 45.100 -0.012 0.000 0.817 16 G HN 0.358 nan 8.290 nan 0.000 0.556 17 T N 1.098 115.649 114.554 -0.004 0.000 2.928 17 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 17 T C -0.537 174.135 174.700 -0.047 0.000 1.000 17 T CA -0.461 61.622 62.100 -0.029 0.000 0.989 17 T CB 1.283 70.146 68.868 -0.008 0.000 1.005 17 T HN 0.483 nan 8.240 nan 0.000 0.442 18 I N 2.958 123.464 120.570 -0.107 0.000 2.474 18 I HA 0.434 4.604 4.170 -0.000 0.000 0.294 18 I C -0.239 175.661 176.117 -0.362 0.000 1.005 18 I CA -0.803 60.399 61.300 -0.164 0.000 1.113 18 I CB 1.582 39.524 38.000 -0.096 0.000 1.289 18 I HN 0.693 nan 8.210 nan 0.000 0.436 19 H N 5.128 124.054 119.070 -0.239 0.000 2.469 19 H HA 0.595 5.151 4.556 -0.000 0.000 0.342 19 H C -1.181 173.962 175.328 -0.308 0.000 1.115 19 H CA -0.166 55.802 56.048 -0.134 0.000 1.204 19 H CB 1.641 31.373 29.762 -0.050 0.000 1.492 19 H HN 0.273 nan 8.280 nan 0.000 0.499 20 F N 1.032 121.067 119.950 0.141 0.000 2.467 20 F HA 0.322 4.849 4.527 -0.000 0.000 0.336 20 F C 0.057 175.915 175.800 0.096 0.000 1.123 20 F CA -0.651 57.410 58.000 0.102 0.000 0.964 20 F CB 1.770 40.807 39.000 0.062 0.000 1.136 20 F HN 0.472 nan 8.300 nan 0.000 0.447 21 E N 2.202 122.541 120.200 0.231 0.000 2.260 21 E HA 0.690 5.040 4.350 -0.000 0.000 0.266 21 E C -1.431 175.246 176.600 0.129 0.000 0.887 21 E CA -0.901 55.590 56.400 0.153 0.000 0.777 21 E CB 1.628 31.390 29.700 0.102 0.000 1.205 21 E HN 0.742 nan 8.360 nan 0.000 0.414 22 A N 4.942 127.828 122.820 0.111 0.000 2.409 22 A HA 0.344 4.664 4.320 -0.000 0.000 0.267 22 A C -0.353 177.273 177.584 0.070 0.000 1.127 22 A CA -0.060 52.032 52.037 0.092 0.000 0.795 22 A CB 0.372 19.419 19.000 0.079 0.000 1.061 22 A HN 0.537 nan 8.150 nan 0.000 0.502 23 K N 2.472 122.911 120.400 0.066 0.000 2.579 23 K HA 0.490 4.810 4.320 -0.000 0.000 0.250 23 K C 0.754 177.382 176.600 0.047 0.000 0.952 23 K CA 0.356 56.673 56.287 0.051 0.000 0.857 23 K CB 1.515 34.043 32.500 0.046 0.000 1.123 23 K HN 1.406 nan 8.250 nan 0.000 0.433 24 G N 3.359 112.184 108.800 0.041 0.000 2.596 24 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.304 24 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.304 24 G C 0.184 175.111 174.900 0.045 0.000 1.189 24 G CA 0.713 45.836 45.100 0.038 0.000 0.986 24 G HN 0.772 nan 8.290 nan 0.000 0.548 25 D N 1.355 121.783 120.400 0.047 0.000 2.388 25 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 25 D C 1.057 177.397 176.300 0.067 0.000 1.133 25 D CA 1.197 55.230 54.000 0.056 0.000 0.831 25 D CB -0.370 40.461 40.800 0.051 0.000 0.962 25 D HN 1.023 nan 8.370 nan 0.000 0.502 26 T N -3.092 111.502 114.554 0.067 0.000 2.907 26 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 26 T C -0.520 174.234 174.700 0.091 0.000 1.066 26 T CA -0.814 61.332 62.100 0.076 0.000 1.012 26 T CB 2.010 70.916 68.868 0.063 0.000 1.184 26 T HN -0.149 nan 8.240 nan 0.000 0.522 27 V N 1.793 121.774 119.914 0.112 0.000 2.495 27 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 27 V C -0.006 176.169 176.094 0.135 0.000 1.031 27 V CA -0.860 61.527 62.300 0.146 0.000 0.871 27 V CB 1.545 33.488 31.823 0.200 0.000 0.988 27 V HN 0.980 nan 8.190 nan 0.000 0.432 28 V N 5.684 125.670 119.914 0.120 0.000 2.370 28 V HA 0.692 4.812 4.120 -0.000 0.000 0.283 28 V C -0.488 175.639 176.094 0.055 0.000 1.023 28 V CA -0.241 62.106 62.300 0.079 0.000 0.857 28 V CB 1.605 33.458 31.823 0.051 0.000 0.985 28 V HN 0.557 nan 8.190 nan 0.000 0.443 29 V N 6.521 126.445 119.914 0.017 0.000 2.370 29 V HA 0.713 4.833 4.120 -0.000 0.000 0.279 29 V C 0.603 176.640 176.094 -0.095 0.000 1.029 29 V CA 0.400 62.632 62.300 -0.114 0.000 0.870 29 V CB 1.067 32.865 31.823 -0.043 0.000 0.984 29 V HN 1.177 nan 8.190 nan 0.000 0.451 30 T N 1.245 115.723 114.554 -0.127 0.000 2.865 30 T HA 0.992 5.342 4.350 -0.000 0.000 0.294 30 T C -0.032 174.641 174.700 -0.045 0.000 1.119 30 T CA -0.087 61.972 62.100 -0.069 0.000 1.007 30 T CB 2.280 71.126 68.868 -0.036 0.000 1.225 30 T HN 1.593 nan 8.240 nan 0.000 0.515 31 G N 0.346 109.129 108.800 -0.029 0.000 2.278 31 G HA2 0.474 4.434 3.960 -0.000 0.000 0.265 31 G HA3 0.474 4.434 3.960 -0.000 0.000 0.265 31 G C -0.758 174.111 174.900 -0.051 0.000 1.329 31 G CA 0.066 45.171 45.100 0.008 0.000 1.017 31 G HN 2.145 nan 8.290 nan 0.000 0.472 32 S N -1.392 114.278 115.700 -0.049 0.000 2.565 32 S HA 0.815 5.285 4.470 -0.000 0.000 0.269 32 S C -1.198 173.356 174.600 -0.076 0.000 1.153 32 S CA -0.686 57.469 58.200 -0.075 0.000 0.835 32 S CB 1.948 65.120 63.200 -0.048 0.000 1.122 32 S HN 1.250 nan 8.310 nan 0.000 0.462 33 I N 1.710 122.221 120.570 -0.099 0.000 2.647 33 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 33 I C -0.201 175.865 176.117 -0.086 0.000 1.078 33 I CA -0.501 60.743 61.300 -0.093 0.000 1.048 33 I CB 2.756 40.677 38.000 -0.132 0.000 1.239 33 I HN 0.985 nan 8.210 nan 0.000 0.421 34 T N 0.131 114.643 114.554 -0.070 0.000 2.916 34 T HA 0.693 5.043 4.350 -0.000 0.000 0.292 34 T C 0.529 175.191 174.700 -0.064 0.000 1.064 34 T CA -0.208 61.855 62.100 -0.060 0.000 1.011 34 T CB 1.784 70.628 68.868 -0.040 0.000 1.152 34 T HN 1.222 nan 8.240 nan 0.000 0.510 35 G N 0.554 109.322 108.800 -0.053 0.000 2.137 35 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.237 35 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.237 35 G C -0.183 174.679 174.900 -0.063 0.000 1.002 35 G CA 0.118 45.191 45.100 -0.045 0.000 0.702 35 G HN 0.878 nan 8.290 nan 0.000 0.515 36 L N 1.354 122.522 121.223 -0.093 0.000 2.357 36 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 36 L C 1.462 178.323 176.870 -0.015 0.000 1.080 36 L CA -0.304 54.445 54.840 -0.152 0.000 0.803 36 L CB 1.278 43.159 42.059 -0.297 0.000 1.174 36 L HN 0.351 nan 8.230 nan 0.000 0.443 37 T N -1.334 113.273 114.554 0.089 0.000 2.913 37 T HA 0.125 4.475 4.350 -0.000 0.000 0.297 37 T C 0.067 174.896 174.700 0.215 0.000 1.029 37 T CA -0.787 61.398 62.100 0.143 0.000 1.104 37 T CB 1.047 70.004 68.868 0.148 0.000 0.964 37 T HN 0.644 nan 8.240 nan 0.000 0.532 38 E N 1.079 121.347 120.200 0.113 0.000 2.508 38 E HA 0.335 4.685 4.350 -0.000 0.000 0.266 38 E C 0.869 177.518 176.600 0.082 0.000 1.010 38 E CA 1.009 57.462 56.400 0.089 0.000 0.955 38 E CB -0.439 29.286 29.700 0.042 0.000 0.946 38 E HN 1.166 nan 8.360 nan 0.000 0.454 39 G N 3.386 112.222 108.800 0.060 0.000 2.384 39 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.204 39 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.204 39 G C -1.318 173.574 174.900 -0.014 0.000 1.237 39 G CA -0.253 44.842 45.100 -0.009 0.000 1.060 39 G HN 0.629 nan 8.290 nan 0.000 0.514 40 D N 1.046 121.362 120.400 -0.139 0.000 2.193 40 D HA 0.698 5.338 4.640 -0.000 0.000 0.249 40 D C -0.010 176.072 176.300 -0.363 0.000 1.034 40 D CA 0.116 54.049 54.000 -0.112 0.000 0.902 40 D CB 0.728 41.494 40.800 -0.056 0.000 1.182 40 D HN 0.478 nan 8.370 nan 0.000 0.436 41 H N -0.167 118.922 119.070 0.031 0.000 2.865 41 H HA 0.417 4.973 4.556 0.000 0.000 0.362 41 H C 0.190 175.564 175.328 0.077 0.000 1.114 41 H CA -0.985 55.101 56.048 0.063 0.000 1.208 41 H CB 1.809 31.607 29.762 0.060 0.000 1.727 41 H HN 0.439 nan 8.280 nan 0.000 0.534 42 G N 1.582 110.497 108.800 0.192 0.000 2.340 42 G HA2 0.212 4.172 3.960 -0.000 0.000 0.245 42 G HA3 0.212 4.172 3.960 -0.000 0.000 0.245 42 G C -0.989 173.915 174.900 0.006 0.000 1.294 42 G CA 0.053 45.159 45.100 0.010 0.000 0.896 42 G HN 0.376 nan 8.290 nan 0.000 0.522 43 F N 3.314 123.036 119.950 -0.380 0.000 2.513 43 F HA 0.501 5.028 4.527 -0.000 0.000 0.358 43 F C -0.139 175.527 175.800 -0.222 0.000 1.118 43 F CA -1.046 56.832 58.000 -0.202 0.000 1.037 43 F CB 0.885 39.857 39.000 -0.047 0.000 1.276 43 F HN 0.616 nan 8.300 nan 0.000 0.446 44 H N 2.372 121.388 119.070 -0.090 0.000 2.894 44 H HA 0.692 5.248 4.556 -0.000 0.000 0.368 44 H C -1.211 174.026 175.328 -0.152 0.000 1.181 44 H CA -1.520 54.411 56.048 -0.194 0.000 1.146 44 H CB 2.053 31.546 29.762 -0.448 0.000 1.839 44 H HN 0.173 nan 8.280 nan 0.000 0.557 45 V N 2.333 122.265 119.914 0.031 0.000 2.364 45 V HA 0.110 4.230 4.120 -0.000 0.000 0.272 45 V C 0.074 176.234 176.094 0.111 0.000 1.036 45 V CA -0.459 61.866 62.300 0.042 0.000 0.880 45 V CB 0.220 32.054 31.823 0.019 0.000 0.991 45 V HN 0.696 nan 8.190 nan 0.000 0.460 46 H N 2.941 122.003 119.070 -0.014 0.000 2.505 46 H HA 0.175 4.731 4.556 -0.000 0.000 0.351 46 H C 0.791 176.043 175.328 -0.126 0.000 1.151 46 H CA -0.346 55.709 56.048 0.012 0.000 1.339 46 H CB 1.976 31.775 29.762 0.062 0.000 1.483 46 H HN 0.675 nan 8.280 nan 0.000 0.558 47 Q N 1.797 121.507 119.800 -0.151 0.000 2.077 47 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 47 Q C -0.400 175.233 176.000 -0.611 0.000 0.989 47 Q CA 1.597 57.104 55.803 -0.492 0.000 0.853 47 Q CB 0.195 28.416 28.738 -0.861 0.000 0.907 47 Q HN 0.323 nan 8.270 nan 0.000 0.418 48 F N -1.423 118.537 119.950 0.017 0.000 2.422 48 F HA 0.428 4.955 4.527 -0.000 0.000 0.333 48 F C 0.960 176.742 175.800 -0.031 0.000 1.095 48 F CA -0.943 57.047 58.000 -0.017 0.000 1.038 48 F CB 1.457 40.461 39.000 0.007 0.000 1.156 48 F HN -0.079 nan 8.300 nan 0.000 0.483 49 G N 0.783 109.677 108.800 0.157 0.000 3.782 49 G HA2 0.055 4.015 3.960 -0.000 0.000 0.288 49 G HA3 0.055 4.015 3.960 -0.000 0.000 0.288 49 G C -0.656 174.278 174.900 0.056 0.000 1.300 49 G CA -0.140 44.993 45.100 0.054 0.000 1.261 49 G HN 0.486 nan 8.290 nan 0.000 0.591 50 D N 0.028 120.484 120.400 0.093 0.000 2.329 50 D HA 0.170 4.810 4.640 -0.000 0.000 0.232 50 D C 0.427 176.748 176.300 0.034 0.000 1.088 50 D CA -0.513 53.515 54.000 0.047 0.000 0.835 50 D CB 1.137 41.954 40.800 0.029 0.000 1.078 50 D HN 0.071 nan 8.370 nan 0.000 0.495 51 N N 1.059 119.765 118.700 0.011 0.000 2.205 51 N HA -0.041 4.699 4.740 -0.000 0.000 0.201 51 N C 1.581 177.089 175.510 -0.002 0.000 1.128 51 N CA 0.342 53.394 53.050 0.002 0.000 0.867 51 N CB 0.537 39.022 38.487 -0.005 0.000 0.996 51 N HN 0.470 nan 8.380 nan 0.000 0.503 52 T N -1.611 112.941 114.554 -0.003 0.000 2.737 52 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 52 T C 1.227 175.925 174.700 -0.005 0.000 1.040 52 T CA 1.292 63.388 62.100 -0.007 0.000 1.142 52 T CB -0.133 68.727 68.868 -0.013 0.000 0.861 52 T HN 0.198 nan 8.240 nan 0.000 0.456 53 Q N 1.132 120.932 119.800 -0.000 0.000 2.206 53 Q HA 0.463 4.803 4.340 -0.000 0.000 0.265 53 Q C 1.098 177.098 176.000 -0.000 0.000 0.866 53 Q CA -0.077 55.727 55.803 0.001 0.000 1.073 53 Q CB 0.640 29.382 28.738 0.006 0.000 1.165 53 Q HN 0.755 nan 8.270 nan 0.000 0.465 54 G N 0.309 109.106 108.800 -0.005 0.000 2.498 54 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.251 54 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.251 54 G C 0.643 175.531 174.900 -0.020 0.000 1.170 54 G CA -0.055 45.038 45.100 -0.013 0.000 0.944 54 G HN 0.402 nan 8.290 nan 0.000 0.567 55 c N 0.933 119.512 118.600 -0.035 0.000 2.563 55 c HA 0.266 4.836 4.570 -0.000 0.000 0.268 55 c C 3.070 177.131 174.090 -0.049 0.000 1.365 55 c CA 1.738 58.027 56.329 -0.066 0.000 1.754 55 c CB -1.277 41.166 42.510 -0.110 0.000 1.932 55 c HN 0.821 nan 8.230 nan 0.000 0.536 56 T N 1.653 116.200 114.554 -0.012 0.000 2.788 56 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 56 T C 1.860 176.593 174.700 0.054 0.000 1.044 56 T CA 1.988 64.101 62.100 0.022 0.000 1.139 56 T CB -0.327 68.555 68.868 0.024 0.000 0.867 56 T HN 0.722 nan 8.240 nan 0.000 0.454 57 S N 1.756 117.485 115.700 0.048 0.000 2.515 57 S HA 0.222 4.692 4.470 -0.000 0.000 0.231 57 S C 2.242 176.932 174.600 0.151 0.000 0.987 57 S CA 0.454 58.701 58.200 0.078 0.000 0.936 57 S CB -0.395 62.830 63.200 0.041 0.000 0.766 57 S HN 0.529 nan 8.310 nan 0.000 0.528 58 A N 1.591 124.487 122.820 0.127 0.000 2.216 58 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 58 A C 1.602 179.355 177.584 0.282 0.000 1.160 58 A CA 0.757 52.900 52.037 0.176 0.000 0.725 58 A CB -1.327 17.704 19.000 0.053 0.000 0.784 58 A HN 1.226 nan 8.150 nan 0.000 0.472 59 G N -0.981 108.002 108.800 0.306 0.000 2.598 59 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.244 59 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.244 59 G C -2.604 172.473 174.900 0.295 0.000 1.302 59 G CA -0.136 45.140 45.100 0.293 0.000 0.903 59 G HN 0.501 nan 8.290 nan 0.000 0.575 60 P HA 0.368 nan 4.420 nan 0.000 0.306 60 P C -0.182 176.906 177.300 -0.353 0.000 1.309 60 P CA -0.616 62.402 63.100 -0.136 0.000 0.759 60 P CB 0.325 31.901 31.700 -0.207 0.000 1.314 61 H N -1.341 117.337 119.070 -0.653 0.000 2.790 61 H HA 0.063 4.619 4.556 -0.000 0.000 0.358 61 H C 0.013 175.144 175.328 -0.328 0.000 1.103 61 H CA -0.660 55.032 56.048 -0.595 0.000 1.426 61 H CB -0.017 29.475 29.762 -0.450 0.000 1.424 61 H HN 0.259 nan 8.280 nan 0.000 0.599 62 F N 3.091 122.917 119.950 -0.207 0.000 2.590 62 F HA -0.052 4.475 4.527 0.000 0.000 0.389 62 F C 0.265 175.965 175.800 -0.167 0.000 1.049 62 F CA -0.296 57.589 58.000 -0.192 0.000 1.199 62 F CB -0.244 38.682 39.000 -0.124 0.000 1.058 62 F HN 0.500 nan 8.300 nan 0.000 0.556 63 N N 7.881 126.367 118.700 -0.357 0.000 2.687 63 N HA 0.309 5.049 4.740 -0.000 0.000 0.275 63 N C -2.110 173.192 175.510 -0.347 0.000 1.789 63 N CA -1.472 51.352 53.050 -0.377 0.000 0.806 63 N CB 0.576 38.856 38.487 -0.345 0.000 1.256 63 N HN 0.192 nan 8.380 nan 0.000 0.500 64 P HA -0.082 nan 4.420 nan 0.000 0.217 64 P C 1.070 178.290 177.300 -0.133 0.000 1.150 64 P CA 0.774 63.708 63.100 -0.277 0.000 0.832 64 P CB 0.505 32.040 31.700 -0.274 0.000 0.787 65 L N -0.758 120.368 121.223 -0.161 0.000 2.627 65 L HA 0.084 4.424 4.340 -0.000 0.000 0.233 65 L C 0.393 177.230 176.870 -0.055 0.000 1.144 65 L CA 0.396 55.187 54.840 -0.083 0.000 0.892 65 L CB -1.055 40.940 42.059 -0.108 0.000 1.039 65 L HN -0.032 nan 8.230 nan 0.000 0.442 66 S N 0.664 116.330 115.700 -0.058 0.000 3.550 66 S HA -0.178 4.292 4.470 -0.000 0.000 0.372 66 S C 0.408 175.009 174.600 0.003 0.000 0.966 66 S CA 0.997 59.182 58.200 -0.025 0.000 1.229 66 S CB -0.908 62.282 63.200 -0.017 0.000 0.917 66 S HN 0.508 nan 8.310 nan 0.000 0.496 67 K N 0.283 120.704 120.400 0.035 0.000 2.303 67 K HA 0.502 4.822 4.320 -0.000 0.000 0.233 67 K C 0.242 176.885 176.600 0.072 0.000 1.046 67 K CA -1.060 55.241 56.287 0.023 0.000 0.895 67 K CB 0.952 33.431 32.500 -0.035 0.000 1.220 67 K HN 0.056 nan 8.250 nan 0.000 0.470 68 K N 0.836 121.201 120.400 -0.059 0.000 2.090 68 K HA 0.122 4.442 4.320 -0.000 0.000 0.250 68 K C -0.310 175.971 176.600 -0.531 0.000 1.004 68 K CA -0.549 55.658 56.287 -0.133 0.000 0.919 68 K CB 0.590 33.037 32.500 -0.088 0.000 1.045 68 K HN 0.470 nan 8.250 nan 0.000 0.471 69 H N -0.433 118.200 119.070 -0.728 0.000 2.848 69 H HA 0.253 4.809 4.556 -0.000 0.000 0.341 69 H C -0.012 175.085 175.328 -0.385 0.000 1.060 69 H CA 1.066 56.613 56.048 -0.836 0.000 1.444 69 H CB 0.527 30.067 29.762 -0.371 0.000 1.446 69 H HN 0.692 nan 8.280 nan 0.000 0.583 70 G N 1.901 110.134 108.800 -0.945 0.000 2.782 70 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 70 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 70 G C -0.453 174.143 174.900 -0.506 0.000 1.315 70 G CA -0.491 44.274 45.100 -0.559 0.000 0.791 70 G HN 0.879 nan 8.290 nan 0.000 0.519 71 G N -0.825 107.827 108.800 -0.247 0.000 2.477 71 G HA2 0.550 4.510 3.960 -0.000 0.000 0.304 71 G HA3 0.550 4.510 3.960 -0.000 0.000 0.304 71 G C -1.154 173.687 174.900 -0.097 0.000 1.175 71 G CA -1.004 44.018 45.100 -0.131 0.000 0.907 71 G HN 0.303 nan 8.290 nan 0.000 0.509 72 P HA -0.091 nan 4.420 nan 0.000 0.218 72 P C 1.359 178.644 177.300 -0.026 0.000 1.148 72 P CA 1.204 64.296 63.100 -0.015 0.000 0.822 72 P CB 0.295 32.013 31.700 0.030 0.000 0.784 73 K N -0.876 119.507 120.400 -0.027 0.000 2.400 73 K HA 0.058 4.378 4.320 -0.000 0.000 0.194 73 K C 0.265 176.841 176.600 -0.041 0.000 1.033 73 K CA 0.335 56.606 56.287 -0.026 0.000 1.021 73 K CB -0.184 32.307 32.500 -0.015 0.000 0.808 73 K HN 0.262 nan 8.250 nan 0.000 0.505 74 D N 1.385 121.748 120.400 -0.062 0.000 2.357 74 D HA 0.021 4.661 4.640 -0.000 0.000 0.242 74 D C 1.104 177.357 176.300 -0.078 0.000 1.153 74 D CA 0.074 54.030 54.000 -0.074 0.000 0.918 74 D CB 1.052 41.791 40.800 -0.102 0.000 1.181 74 D HN -0.033 nan 8.370 nan 0.000 0.435 75 E N 0.049 120.206 120.200 -0.072 0.000 2.190 75 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 75 E C 0.050 176.597 176.600 -0.088 0.000 0.978 75 E CA 0.475 56.834 56.400 -0.069 0.000 0.839 75 E CB 0.307 29.976 29.700 -0.051 0.000 0.787 75 E HN 0.304 nan 8.360 nan 0.000 0.473 76 E N 1.444 121.584 120.200 -0.100 0.000 1.998 76 E HA 0.068 4.418 4.350 -0.000 0.000 0.257 76 E C -0.831 175.658 176.600 -0.185 0.000 1.038 76 E CA -0.197 56.130 56.400 -0.121 0.000 0.869 76 E CB -0.041 29.597 29.700 -0.103 0.000 1.135 76 E HN 0.079 nan 8.360 nan 0.000 0.430 77 R N 1.303 121.687 120.500 -0.194 0.000 2.774 77 R HA 0.492 4.832 4.340 -0.000 0.000 0.272 77 R C -0.776 175.405 176.300 -0.198 0.000 1.000 77 R CA -0.920 55.019 56.100 -0.269 0.000 0.906 77 R CB 0.883 31.058 30.300 -0.208 0.000 1.227 77 R HN 0.275 nan 8.270 nan 0.000 0.468 78 H N -0.025 118.972 119.070 -0.122 0.000 2.690 78 H HA 0.024 4.580 4.556 0.000 0.000 0.365 78 H C 1.359 176.596 175.328 -0.151 0.000 1.142 78 H CA -0.113 55.869 56.048 -0.110 0.000 1.417 78 H CB 1.984 31.748 29.762 0.004 0.000 1.446 78 H HN 0.524 nan 8.280 nan 0.000 0.599 79 V N 2.122 121.967 119.914 -0.114 0.000 2.490 79 V HA -0.104 4.016 4.120 -0.000 0.000 0.250 79 V C 1.820 177.913 176.094 -0.001 0.000 1.061 79 V CA 2.202 64.399 62.300 -0.171 0.000 1.064 79 V CB -0.824 30.762 31.823 -0.396 0.000 0.670 79 V HN 0.915 nan 8.190 nan 0.000 0.461 80 G N -0.177 108.668 108.800 0.075 0.000 2.848 80 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.208 80 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.208 80 G C 0.114 175.046 174.900 0.054 0.000 1.152 80 G CA 0.249 45.411 45.100 0.104 0.000 0.789 80 G HN 0.576 nan 8.290 nan 0.000 0.531 81 D N 0.760 121.201 120.400 0.069 0.000 2.402 81 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 81 D C 1.184 177.555 176.300 0.119 0.000 1.226 81 D CA -0.041 54.010 54.000 0.086 0.000 0.918 81 D CB 1.250 42.012 40.800 -0.063 0.000 1.043 81 D HN 0.112 nan 8.370 nan 0.000 0.506 82 L N 1.210 122.560 121.223 0.212 0.000 2.640 82 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 82 L C 1.629 178.635 176.870 0.225 0.000 1.123 82 L CA -0.065 54.894 54.840 0.199 0.000 0.900 82 L CB -0.140 42.049 42.059 0.216 0.000 1.146 82 L HN 0.565 nan 8.230 nan 0.000 0.484 83 G N 1.151 110.096 108.800 0.242 0.000 2.536 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.277 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.277 83 G C -0.077 174.935 174.900 0.186 0.000 1.155 83 G CA -0.226 44.992 45.100 0.196 0.000 0.960 83 G HN 0.305 nan 8.290 nan 0.000 0.544 84 N N 0.065 118.846 118.700 0.136 0.000 2.240 84 N HA 0.598 5.338 4.740 -0.000 0.000 0.302 84 N C -0.411 175.123 175.510 0.039 0.000 1.106 84 N CA 0.295 53.405 53.050 0.101 0.000 0.778 84 N CB 2.539 41.068 38.487 0.069 0.000 1.431 84 N HN 1.299 nan 8.380 nan 0.000 0.479 85 V N -1.181 118.733 119.914 0.000 0.000 2.628 85 V HA 0.736 4.856 4.120 -0.000 0.000 0.306 85 V C -0.216 175.878 176.094 -0.001 0.000 1.045 85 V CA -0.371 61.870 62.300 -0.099 0.000 0.905 85 V CB 1.631 33.258 31.823 -0.326 0.000 0.997 85 V HN 0.568 nan 8.190 nan 0.000 0.436 86 T N 4.174 118.718 114.554 -0.018 0.000 2.791 86 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 86 T C 0.120 174.830 174.700 0.017 0.000 0.999 86 T CA 0.114 62.229 62.100 0.025 0.000 0.952 86 T CB 1.176 70.048 68.868 0.006 0.000 0.938 86 T HN 1.356 nan 8.240 nan 0.000 0.444 87 A N 3.628 126.487 122.820 0.066 0.000 2.363 87 A HA 0.569 4.889 4.320 -0.000 0.000 0.270 87 A C 0.529 178.129 177.584 0.028 0.000 1.121 87 A CA -0.804 51.254 52.037 0.034 0.000 0.800 87 A CB 0.141 19.176 19.000 0.060 0.000 1.052 87 A HN 0.865 nan 8.150 nan 0.000 0.493 88 D N 1.609 122.013 120.400 0.006 0.000 2.414 88 D HA 0.057 4.697 4.640 -0.000 0.000 0.259 88 D C 0.876 177.182 176.300 0.010 0.000 1.269 88 D CA -0.274 53.728 54.000 0.004 0.000 1.028 88 D CB 0.378 41.174 40.800 -0.006 0.000 1.093 88 D HN 0.428 nan 8.370 nan 0.000 0.545 89 K N -0.994 119.410 120.400 0.006 0.000 2.103 89 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 89 K C 1.125 177.729 176.600 0.007 0.000 1.048 89 K CA 1.394 57.686 56.287 0.008 0.000 0.930 89 K CB -0.088 32.415 32.500 0.005 0.000 0.716 89 K HN 0.353 nan 8.250 nan 0.000 0.444 90 N N -0.603 118.097 118.700 0.001 0.000 2.461 90 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 90 N C 0.684 176.191 175.510 -0.005 0.000 1.134 90 N CA 1.027 54.076 53.050 -0.002 0.000 0.878 90 N CB 0.721 39.204 38.487 -0.006 0.000 0.972 90 N HN 0.340 nan 8.380 nan 0.000 0.456 91 G N -0.422 108.377 108.800 -0.001 0.000 2.132 91 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.228 91 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.228 91 G C -0.407 174.475 174.900 -0.030 0.000 1.000 91 G CA 0.087 45.183 45.100 -0.007 0.000 0.693 91 G HN 0.208 nan 8.290 nan 0.000 0.515 92 V N 0.329 120.227 119.914 -0.027 0.000 2.435 92 V HA 0.835 4.955 4.120 -0.000 0.000 0.290 92 V C 0.549 176.614 176.094 -0.048 0.000 1.030 92 V CA -0.171 62.103 62.300 -0.042 0.000 0.881 92 V CB 1.709 33.511 31.823 -0.034 0.000 0.983 92 V HN 1.241 nan 8.190 nan 0.000 0.445 93 A N 5.835 128.610 122.820 -0.075 0.000 2.318 93 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 93 A C -0.813 176.704 177.584 -0.110 0.000 1.159 93 A CA -0.535 51.447 52.037 -0.092 0.000 0.799 93 A CB 0.718 19.642 19.000 -0.125 0.000 1.194 93 A HN 0.583 nan 8.150 nan 0.000 0.479 94 I N 3.252 123.764 120.570 -0.096 0.000 2.342 94 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 94 I C 0.023 176.062 176.117 -0.131 0.000 1.010 94 I CA -0.553 60.690 61.300 -0.097 0.000 1.308 94 I CB 1.114 39.075 38.000 -0.066 0.000 1.400 94 I HN 0.306 nan 8.210 nan 0.000 0.488 95 V N 6.361 126.181 119.914 -0.157 0.000 2.407 95 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 95 V C -0.257 175.771 176.094 -0.111 0.000 1.037 95 V CA -0.346 61.837 62.300 -0.195 0.000 0.900 95 V CB 1.513 33.159 31.823 -0.295 0.000 0.983 95 V HN 0.714 nan 8.190 nan 0.000 0.459 96 D N 4.289 124.639 120.400 -0.083 0.000 2.337 96 D HA 0.547 5.187 4.640 -0.000 0.000 0.238 96 D C -1.067 175.225 176.300 -0.015 0.000 1.331 96 D CA -0.111 53.864 54.000 -0.042 0.000 0.967 96 D CB 0.728 41.508 40.800 -0.034 0.000 1.382 96 D HN 0.424 nan 8.370 nan 0.000 0.549 97 I N 2.148 122.723 120.570 0.009 0.000 2.647 97 I HA 0.524 4.694 4.170 -0.000 0.000 0.295 97 I C -0.715 175.436 176.117 0.056 0.000 1.078 97 I CA -1.162 60.166 61.300 0.048 0.000 1.048 97 I CB 2.390 40.452 38.000 0.104 0.000 1.239 97 I HN -0.011 nan 8.210 nan 0.000 0.421 98 V N 3.685 123.633 119.914 0.057 0.000 2.487 98 V HA 0.452 4.572 4.120 -0.000 0.000 0.298 98 V C -1.155 174.980 176.094 0.069 0.000 1.028 98 V CA -0.413 61.923 62.300 0.060 0.000 0.860 98 V CB 1.862 33.711 31.823 0.043 0.000 0.991 98 V HN 0.735 nan 8.190 nan 0.000 0.427 99 D N 5.051 125.501 120.400 0.084 0.000 2.964 99 D HA 0.566 5.206 4.640 -0.000 0.000 0.234 99 D C -2.157 174.188 176.300 0.075 0.000 1.223 99 D CA -1.326 52.721 54.000 0.078 0.000 0.889 99 D CB 3.461 44.319 40.800 0.097 0.000 1.609 99 D HN 0.261 nan 8.370 nan 0.000 0.523 100 P HA 0.101 nan 4.420 nan 0.000 0.245 100 P C 1.149 178.480 177.300 0.051 0.000 1.203 100 P CA 0.095 63.227 63.100 0.053 0.000 0.792 100 P CB 0.751 32.472 31.700 0.035 0.000 0.997 101 L N -0.214 121.020 121.223 0.019 0.000 2.145 101 L HA 0.139 4.479 4.340 -0.000 0.000 0.201 101 L C 1.521 178.393 176.870 0.003 0.000 1.075 101 L CA 0.345 55.154 54.840 -0.051 0.000 0.773 101 L CB -0.291 41.692 42.059 -0.127 0.000 0.936 101 L HN -0.129 nan 8.230 nan 0.000 0.451 102 I N -1.792 118.817 120.570 0.065 0.000 2.938 102 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 102 I C 0.297 176.513 176.117 0.165 0.000 1.182 102 I CA -0.078 61.303 61.300 0.135 0.000 1.388 102 I CB 0.896 38.980 38.000 0.141 0.000 1.390 102 I HN 0.060 nan 8.210 nan 0.000 0.600 103 S N 3.902 119.708 115.700 0.178 0.000 2.638 103 S HA 0.527 4.997 4.470 -0.000 0.000 0.274 103 S C -0.301 174.343 174.600 0.072 0.000 1.157 103 S CA -0.796 57.489 58.200 0.141 0.000 0.826 103 S CB 1.769 65.071 63.200 0.171 0.000 1.139 103 S HN 0.599 nan 8.310 nan 0.000 0.474 104 L N 2.275 123.528 121.223 0.050 0.000 2.640 104 L HA 0.483 4.823 4.340 -0.000 0.000 0.230 104 L C 0.694 177.567 176.870 0.005 0.000 1.123 104 L CA 0.662 55.505 54.840 0.006 0.000 0.900 104 L CB -0.478 41.596 42.059 0.025 0.000 1.146 104 L HN 0.954 nan 8.230 nan 0.000 0.484 105 S N -3.684 112.030 115.700 0.023 0.000 2.615 105 S HA 0.732 5.202 4.470 -0.000 0.000 0.269 105 S C 0.447 175.052 174.600 0.008 0.000 1.161 105 S CA -0.314 57.892 58.200 0.010 0.000 0.817 105 S CB 1.296 64.501 63.200 0.010 0.000 1.131 105 S HN 0.357 nan 8.310 nan 0.000 0.467 106 G N 1.584 110.376 108.800 -0.012 0.000 2.661 106 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.327 106 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.327 106 G C 0.674 175.559 174.900 -0.025 0.000 1.320 106 G CA 0.984 46.065 45.100 -0.032 0.000 0.997 106 G HN 0.943 nan 8.290 nan 0.000 0.543 107 E N -0.956 119.176 120.200 -0.113 0.000 2.072 107 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 107 E C 1.937 178.599 176.600 0.104 0.000 0.985 107 E CA 1.452 57.782 56.400 -0.116 0.000 0.801 107 E CB -0.079 29.394 29.700 -0.379 0.000 0.750 107 E HN 0.522 nan 8.360 nan 0.000 0.452 108 Y N 0.526 120.908 120.300 0.137 0.000 2.537 108 Y HA 0.192 4.742 4.550 -0.000 0.000 0.303 108 Y C 0.710 176.768 175.900 0.263 0.000 1.176 108 Y CA -0.668 57.569 58.100 0.228 0.000 1.273 108 Y CB -0.321 38.204 38.460 0.108 0.000 1.110 108 Y HN -0.207 nan 8.280 nan 0.000 0.518 109 S N 1.397 117.256 115.700 0.264 0.000 2.533 109 S HA 0.131 4.601 4.470 -0.000 0.000 0.282 109 S C 1.382 175.949 174.600 -0.056 0.000 1.304 109 S CA -0.363 57.887 58.200 0.082 0.000 1.063 109 S CB 0.093 63.302 63.200 0.014 0.000 0.881 109 S HN 0.504 nan 8.310 nan 0.000 0.493 110 I N 3.264 123.758 120.570 -0.127 0.000 3.860 110 I HA 0.329 4.499 4.170 -0.000 0.000 0.319 110 I C -0.122 175.809 176.117 -0.309 0.000 1.279 110 I CA -0.479 60.647 61.300 -0.291 0.000 1.220 110 I CB -0.001 37.830 38.000 -0.283 0.000 1.027 110 I HN 0.369 nan 8.210 nan 0.000 0.428 111 I N 3.769 124.203 120.570 -0.227 0.000 2.752 111 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 111 I C 1.611 177.630 176.117 -0.162 0.000 1.197 111 I CA 1.254 62.442 61.300 -0.186 0.000 1.432 111 I CB -0.614 37.316 38.000 -0.117 0.000 1.359 111 I HN 0.610 nan 8.210 nan 0.000 0.571 112 G N 5.959 114.676 108.800 -0.138 0.000 2.179 112 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 112 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 112 G C 0.621 175.454 174.900 -0.112 0.000 0.977 112 G CA -0.040 45.001 45.100 -0.099 0.000 0.641 112 G HN 0.603 nan 8.290 nan 0.000 0.533 113 R N -0.454 119.937 120.500 -0.181 0.000 2.719 113 R HA 0.694 5.034 4.340 -0.000 0.000 0.233 113 R C -0.407 175.817 176.300 -0.127 0.000 1.257 113 R CA -0.273 55.712 56.100 -0.190 0.000 1.109 113 R CB 0.625 30.711 30.300 -0.356 0.000 1.447 113 R HN 0.125 nan 8.270 nan 0.000 0.537 114 T N 1.240 115.745 114.554 -0.082 0.000 2.823 114 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 114 T C -0.602 174.077 174.700 -0.035 0.000 0.998 114 T CA -0.574 61.501 62.100 -0.043 0.000 0.994 114 T CB 1.337 70.200 68.868 -0.009 0.000 0.960 114 T HN 0.245 nan 8.240 nan 0.000 0.448 115 M N 3.925 123.501 119.600 -0.041 0.000 2.209 115 M HA 0.567 5.047 4.480 -0.000 0.000 0.355 115 M C -1.307 174.945 176.300 -0.079 0.000 1.171 115 M CA -0.312 54.952 55.300 -0.059 0.000 1.069 115 M CB 0.700 33.306 32.600 0.010 0.000 1.622 115 M HN 0.363 nan 8.290 nan 0.000 0.459 116 V N 4.989 124.835 119.914 -0.114 0.000 2.735 116 V HA 0.641 4.761 4.120 -0.000 0.000 0.310 116 V C -1.294 174.748 176.094 -0.088 0.000 1.061 116 V CA -0.913 61.286 62.300 -0.168 0.000 0.913 116 V CB 2.147 33.741 31.823 -0.382 0.000 1.005 116 V HN 0.618 nan 8.190 nan 0.000 0.428 117 V N 4.777 124.645 119.914 -0.076 0.000 2.448 117 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 117 V C -0.341 175.707 176.094 -0.078 0.000 1.025 117 V CA -0.248 62.090 62.300 0.063 0.000 0.859 117 V CB 1.278 33.183 31.823 0.137 0.000 0.988 117 V HN 0.912 nan 8.190 nan 0.000 0.431 118 H N 3.666 122.803 119.070 0.111 0.000 2.508 118 H HA 0.296 4.852 4.556 0.000 0.000 0.344 118 H C 0.657 176.126 175.328 0.234 0.000 1.192 118 H CA 0.011 56.145 56.048 0.143 0.000 1.290 118 H CB 1.985 31.841 29.762 0.157 0.000 1.571 118 H HN 0.810 nan 8.280 nan 0.000 0.555 119 E N 1.244 121.641 120.200 0.329 0.000 2.028 119 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 119 E C -0.195 176.546 176.600 0.237 0.000 0.988 119 E CA 0.995 57.561 56.400 0.276 0.000 0.799 119 E CB 0.324 30.128 29.700 0.173 0.000 0.755 119 E HN 0.434 nan 8.360 nan 0.000 0.447 120 K N 0.605 121.097 120.400 0.153 0.000 2.210 120 K HA 0.386 4.706 4.320 -0.000 0.000 0.236 120 K C -2.471 174.130 176.600 0.000 0.000 1.016 120 K CA -2.071 54.230 56.287 0.024 0.000 0.913 120 K CB 0.871 33.391 32.500 0.034 0.000 1.141 120 K HN -0.000 nan 8.250 nan 0.000 0.462 121 P HA 0.042 nan 4.420 nan 0.000 0.276 121 P C -0.972 176.359 177.300 0.051 0.000 1.252 121 P CA -0.178 62.909 63.100 -0.021 0.000 0.802 121 P CB 0.421 32.094 31.700 -0.045 0.000 1.035 122 D N 0.643 121.102 120.400 0.097 0.000 2.249 122 D HA 0.049 4.689 4.640 -0.000 0.000 0.246 122 D C 0.374 176.756 176.300 0.137 0.000 1.114 122 D CA -0.177 53.928 54.000 0.174 0.000 0.854 122 D CB 0.609 41.592 40.800 0.305 0.000 1.132 122 D HN 0.278 nan 8.370 nan 0.000 0.461 123 D N 3.258 123.737 120.400 0.131 0.000 2.340 123 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 123 D C 0.986 177.337 176.300 0.085 0.000 1.039 123 D CA -0.171 53.881 54.000 0.087 0.000 0.866 123 D CB -0.062 40.774 40.800 0.060 0.000 0.913 123 D HN 0.227 nan 8.370 nan 0.000 0.523 124 L N -0.443 120.858 121.223 0.131 0.000 4.291 124 L HA -0.105 4.235 4.340 -0.000 0.000 0.413 124 L C 1.150 178.011 176.870 -0.014 0.000 1.162 124 L CA 0.706 55.557 54.840 0.017 0.000 0.961 124 L CB -2.672 39.380 42.059 -0.011 0.000 2.095 124 L HN 0.545 nan 8.230 nan 0.000 0.838 125 G N 0.348 109.212 108.800 0.105 0.000 2.333 125 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.296 125 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.296 125 G C 0.903 175.810 174.900 0.011 0.000 1.059 125 G CA 0.581 45.723 45.100 0.070 0.000 1.050 125 G HN 0.588 nan 8.290 nan 0.000 0.508 126 R N -0.545 119.969 120.500 0.023 0.000 2.590 126 R HA 0.248 4.588 4.340 -0.000 0.000 0.410 126 R C 2.106 178.414 176.300 0.013 0.000 1.010 126 R CA 0.209 56.314 56.100 0.008 0.000 1.155 126 R CB 0.630 30.931 30.300 0.002 0.000 1.455 126 R HN 0.368 nan 8.270 nan 0.000 0.567 127 G N 0.582 109.394 108.800 0.020 0.000 2.421 127 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 127 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 127 G C 1.105 176.009 174.900 0.008 0.000 1.143 127 G CA 1.013 46.121 45.100 0.015 0.000 0.784 127 G HN 0.457 nan 8.290 nan 0.000 0.541 128 G N -0.324 108.479 108.800 0.005 0.000 2.195 128 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.224 128 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.224 128 G C 0.090 174.990 174.900 0.000 0.000 0.990 128 G CA 0.332 45.432 45.100 0.001 0.000 0.639 128 G HN 1.067 nan 8.290 nan 0.000 0.514 129 N N 0.361 119.061 118.700 0.001 0.000 2.321 129 N HA 0.507 5.247 4.740 -0.000 0.000 0.299 129 N C 0.691 176.198 175.510 -0.005 0.000 1.048 129 N CA -0.306 52.743 53.050 -0.002 0.000 0.836 129 N CB 1.701 40.187 38.487 -0.002 0.000 1.269 129 N HN 0.125 nan 8.380 nan 0.000 0.486 130 E N 0.543 120.740 120.200 -0.006 0.000 2.246 130 E HA -0.409 3.941 4.350 -0.000 0.000 0.232 130 E C 0.700 177.291 176.600 -0.015 0.000 1.087 130 E CA 2.386 58.781 56.400 -0.009 0.000 0.964 130 E CB 0.038 29.733 29.700 -0.009 0.000 0.827 130 E HN 0.796 nan 8.360 nan 0.000 0.476 131 E N 0.207 120.395 120.200 -0.020 0.000 2.147 131 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 131 E C 1.966 178.537 176.600 -0.049 0.000 1.005 131 E CA 1.580 57.958 56.400 -0.037 0.000 0.810 131 E CB -0.386 29.297 29.700 -0.027 0.000 0.736 131 E HN 0.151 nan 8.360 nan 0.000 0.460 132 S N -1.172 114.518 115.700 -0.017 0.000 2.399 132 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 132 S C 1.903 176.531 174.600 0.047 0.000 1.022 132 S CA 1.864 60.072 58.200 0.012 0.000 0.983 132 S CB -0.634 62.581 63.200 0.026 0.000 0.803 132 S HN 0.567 nan 8.310 nan 0.000 0.480 133 T N -2.385 112.179 114.554 0.017 0.000 3.129 133 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 133 T C 1.351 176.070 174.700 0.031 0.000 1.117 133 T CA 0.279 62.394 62.100 0.026 0.000 1.034 133 T CB 0.048 68.917 68.868 0.000 0.000 0.968 133 T HN 0.358 nan 8.240 nan 0.000 0.526 134 K N -0.359 120.023 120.400 -0.030 0.000 2.353 134 K HA 0.232 4.552 4.320 -0.000 0.000 0.206 134 K C 2.044 178.452 176.600 -0.320 0.000 1.191 134 K CA 0.466 56.715 56.287 -0.064 0.000 0.897 134 K CB 0.440 32.886 32.500 -0.089 0.000 1.283 134 K HN 0.105 nan 8.250 nan 0.000 0.477 135 T N -1.426 112.854 114.554 -0.455 0.000 2.975 135 T HA 0.173 4.523 4.350 -0.000 0.000 0.257 135 T C 0.811 175.077 174.700 -0.723 0.000 1.003 135 T CA 0.736 62.436 62.100 -0.666 0.000 0.932 135 T CB 0.505 69.183 68.868 -0.317 0.000 1.087 135 T HN 0.468 nan 8.240 nan 0.000 0.512 136 G N 2.451 110.957 108.800 -0.490 0.000 2.162 136 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 136 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 136 G C 0.387 175.286 174.900 -0.000 0.000 0.976 136 G CA 0.335 45.412 45.100 -0.038 0.000 0.655 136 G HN 0.551 nan 8.290 nan 0.000 0.533 137 N N -1.926 116.739 118.700 -0.059 0.000 2.747 137 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 137 N C 1.433 176.949 175.510 0.009 0.000 1.107 137 N CA 1.436 54.477 53.050 -0.016 0.000 0.707 137 N CB -1.296 37.195 38.487 0.006 0.000 1.054 137 N HN 1.543 nan 8.380 nan 0.000 0.555 138 A N -0.099 122.714 122.820 -0.012 0.000 2.167 138 A HA 0.398 4.718 4.320 -0.000 0.000 0.214 138 A C 1.584 179.238 177.584 0.117 0.000 1.151 138 A CA 1.847 53.892 52.037 0.014 0.000 0.735 138 A CB -0.179 18.736 19.000 -0.142 0.000 0.802 138 A HN 1.186 nan 8.150 nan 0.000 0.467 139 G N -0.820 108.048 108.800 0.114 0.000 2.562 139 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.250 139 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.250 139 G C 0.359 175.436 174.900 0.296 0.000 1.269 139 G CA -0.127 45.072 45.100 0.165 0.000 0.919 139 G HN 0.872 nan 8.290 nan 0.000 0.574 140 S N 0.053 115.878 115.700 0.208 0.000 2.563 140 S HA 0.315 4.785 4.470 -0.000 0.000 0.269 140 S C 0.944 175.618 174.600 0.122 0.000 1.364 140 S CA 0.479 58.772 58.200 0.155 0.000 1.010 140 S CB 0.146 63.400 63.200 0.089 0.000 0.877 140 S HN 0.625 nan 8.310 nan 0.000 0.549 141 R N 2.056 122.544 120.500 -0.020 0.000 2.215 141 R HA 0.250 4.590 4.340 -0.000 0.000 0.337 141 R C 0.239 176.469 176.300 -0.116 0.000 1.010 141 R CA -0.598 55.379 56.100 -0.205 0.000 0.871 141 R CB 0.515 30.673 30.300 -0.237 0.000 1.134 141 R HN 0.368 nan 8.270 nan 0.000 0.477 142 L N 1.791 122.953 121.223 -0.101 0.000 2.056 142 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 142 L C 0.698 177.528 176.870 -0.067 0.000 1.078 142 L CA 1.371 56.177 54.840 -0.057 0.000 0.749 142 L CB -0.388 41.642 42.059 -0.048 0.000 0.901 142 L HN 0.738 nan 8.230 nan 0.000 0.433 143 A N -2.511 120.256 122.820 -0.089 0.000 2.608 143 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 143 A C -1.045 176.491 177.584 -0.081 0.000 1.066 143 A CA -0.278 51.718 52.037 -0.068 0.000 0.676 143 A CB 0.961 19.935 19.000 -0.043 0.000 1.277 143 A HN 0.235 nan 8.150 nan 0.000 0.413 144 c N -1.007 117.557 118.600 -0.061 0.000 3.320 144 c HA 1.067 5.637 4.570 -0.000 0.000 0.335 144 c C 0.079 174.151 174.090 -0.030 0.000 1.430 144 c CA -0.129 56.163 56.329 -0.062 0.000 1.271 144 c CB 1.204 43.651 42.510 -0.105 0.000 1.609 144 c HN 2.552 nan 8.230 nan 0.000 0.457 145 G N -0.177 108.611 108.800 -0.021 0.000 2.667 145 G HA2 0.594 4.554 3.960 -0.000 0.000 0.294 145 G HA3 0.594 4.554 3.960 -0.000 0.000 0.294 145 G C -1.614 173.278 174.900 -0.013 0.000 1.467 145 G CA -0.449 44.645 45.100 -0.009 0.000 0.852 145 G HN 1.295 nan 8.290 nan 0.000 0.521 146 V N 1.499 121.402 119.914 -0.017 0.000 2.614 146 V HA 0.279 4.399 4.120 -0.000 0.000 0.291 146 V C 0.672 176.740 176.094 -0.042 0.000 1.049 146 V CA -0.246 62.034 62.300 -0.033 0.000 1.038 146 V CB 1.204 33.010 31.823 -0.028 0.000 0.980 146 V HN 0.545 nan 8.190 nan 0.000 0.481 147 I N 4.309 124.825 120.570 -0.090 0.000 2.396 147 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 147 I C 0.939 176.991 176.117 -0.108 0.000 1.056 147 I CA 0.630 61.849 61.300 -0.136 0.000 1.365 147 I CB 0.670 38.472 38.000 -0.330 0.000 1.407 147 I HN 0.761 nan 8.210 nan 0.000 0.509 148 G N 6.381 115.146 108.800 -0.058 0.000 2.537 148 G HA2 0.669 4.629 3.960 -0.000 0.000 0.308 148 G HA3 0.669 4.629 3.960 -0.000 0.000 0.308 148 G C -0.539 174.349 174.900 -0.019 0.000 1.237 148 G CA -0.861 44.216 45.100 -0.039 0.000 0.968 148 G HN 0.456 nan 8.290 nan 0.000 0.481 149 I N 1.234 121.796 120.570 -0.012 0.000 2.598 149 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 149 I C 0.873 177.006 176.117 0.026 0.000 1.140 149 I CA 0.159 61.463 61.300 0.006 0.000 1.420 149 I CB 0.950 38.951 38.000 0.001 0.000 1.387 149 I HN 0.494 nan 8.210 nan 0.000 0.553 150 A N 6.581 129.430 122.820 0.049 0.000 2.350 150 A HA 0.618 4.938 4.320 -0.000 0.000 0.318 150 A C -0.222 177.399 177.584 0.061 0.000 1.132 150 A CA -0.794 51.282 52.037 0.064 0.000 0.811 150 A CB 1.341 20.403 19.000 0.103 0.000 1.313 150 A HN 0.679 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.435 120.400 0.059 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.316 56.287 0.048 0.000 0.838 151 K CB 0.000 32.524 32.500 0.040 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543