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 2z7y_1_B 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 0.029 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 T N -1.666 112.912 114.554 0.039 0.000 3.010 2 T HA 0.413 4.760 4.350 -0.005 0.000 0.257 2 T C 0.369 175.112 174.700 0.072 0.000 1.020 2 T CA 0.494 62.624 62.100 0.050 0.000 0.938 2 T CB -0.200 68.693 68.868 0.042 0.000 1.049 2 T HN 0.600 nan 8.240 nan 0.000 0.522 3 K N 0.549 120.995 120.400 0.077 0.000 2.464 3 K HA 0.804 5.121 4.320 -0.005 0.000 0.253 3 K C -1.381 175.295 176.600 0.127 0.000 0.933 3 K CA -0.802 55.554 56.287 0.115 0.000 0.801 3 K CB 2.603 35.163 32.500 0.099 0.000 1.271 3 K HN 0.231 nan 8.250 nan 0.000 0.430 4 A N 1.295 124.240 122.820 0.209 0.000 2.566 4 A HA 0.869 5.187 4.320 -0.005 0.000 0.292 4 A C -1.684 176.110 177.584 0.350 0.000 1.112 4 A CA -0.750 51.409 52.037 0.204 0.000 0.707 4 A CB 2.034 21.072 19.000 0.063 0.000 1.302 4 A HN 0.409 nan 8.150 nan 0.000 0.409 5 V N -0.806 119.264 119.914 0.261 0.000 3.087 5 V HA 0.702 4.820 4.120 -0.005 0.000 0.306 5 V C -1.523 174.669 176.094 0.164 0.000 1.187 5 V CA -0.277 62.138 62.300 0.191 0.000 0.999 5 V CB 1.863 33.741 31.823 0.092 0.000 1.049 5 V HN 1.729 nan 8.190 nan 0.000 0.431 6 C N 5.101 124.465 119.300 0.107 0.000 2.642 6 C HA 0.761 5.218 4.460 -0.005 0.000 0.344 6 C C -0.969 174.029 174.990 0.014 0.000 1.110 6 C CA -0.323 58.755 59.018 0.100 0.000 1.298 6 C CB 0.802 28.680 27.740 0.230 0.000 1.827 6 C HN 0.816 nan 8.230 nan 0.000 0.467 7 V N 7.520 127.438 119.914 0.007 0.000 2.350 7 V HA 0.386 4.503 4.120 -0.005 0.000 0.276 7 V C 0.074 176.169 176.094 0.001 0.000 1.028 7 V CA -0.240 62.054 62.300 -0.011 0.000 0.860 7 V CB 1.320 33.136 31.823 -0.010 0.000 0.990 7 V HN 0.742 nan 8.190 nan 0.000 0.453 8 L N 6.229 127.452 121.223 0.000 0.000 2.290 8 L HA 0.571 4.909 4.340 -0.005 0.000 0.284 8 L C 0.086 176.949 176.870 -0.012 0.000 1.078 8 L CA -0.187 54.654 54.840 0.003 0.000 0.815 8 L CB 0.679 42.747 42.059 0.016 0.000 1.162 8 L HN 0.578 nan 8.230 nan 0.000 0.435 9 K N 1.919 122.310 120.400 -0.016 0.000 2.508 9 K HA 0.814 5.131 4.320 -0.005 0.000 0.260 9 K C -0.381 176.204 176.600 -0.024 0.000 0.949 9 K CA -0.771 55.505 56.287 -0.019 0.000 0.834 9 K CB 2.707 35.198 32.500 -0.014 0.000 1.365 9 K HN 0.710 nan 8.250 nan 0.000 0.437 10 G N -0.029 108.757 108.800 -0.023 0.000 2.782 10 G HA2 0.168 4.125 3.960 -0.005 0.000 0.304 10 G HA3 0.168 4.125 3.960 -0.005 0.000 0.304 10 G C -0.669 174.221 174.900 -0.017 0.000 1.315 10 G CA -0.434 44.652 45.100 -0.024 0.000 0.791 10 G HN 0.485 nan 8.290 nan 0.000 0.519 11 D N -0.384 120.008 120.400 -0.014 0.000 2.289 11 D HA 0.137 4.774 4.640 -0.005 0.000 0.207 11 D C 1.561 177.857 176.300 -0.007 0.000 0.966 11 D CA 1.096 55.091 54.000 -0.008 0.000 0.868 11 D CB 0.374 41.172 40.800 -0.004 0.000 0.943 11 D HN 0.427 nan 8.370 nan 0.000 0.514 12 G N 0.872 109.666 108.800 -0.010 0.000 2.782 12 G HA2 0.295 4.253 3.960 -0.005 0.000 0.201 12 G HA3 0.295 4.253 3.960 -0.005 0.000 0.201 12 G C -1.547 173.344 174.900 -0.015 0.000 1.374 12 G CA -0.464 44.630 45.100 -0.009 0.000 1.039 12 G HN -0.066 nan 8.290 nan 0.000 0.576 13 P HA 0.112 nan 4.420 nan 0.000 0.245 13 P C 0.221 177.501 177.300 -0.033 0.000 1.206 13 P CA 0.059 63.146 63.100 -0.021 0.000 0.781 13 P CB 0.212 31.901 31.700 -0.018 0.000 0.994 14 V N 3.020 122.910 119.914 -0.041 0.000 2.521 14 V HA 0.111 4.228 4.120 -0.005 0.000 0.286 14 V C 0.659 176.724 176.094 -0.049 0.000 1.034 14 V CA 0.311 62.575 62.300 -0.059 0.000 1.045 14 V CB 0.231 32.008 31.823 -0.078 0.000 0.974 14 V HN 0.320 nan 8.190 nan 0.000 0.480 15 Q N 3.863 123.632 119.800 -0.052 0.000 2.565 15 Q HA 0.871 5.209 4.340 -0.005 0.000 0.294 15 Q C -0.483 175.489 176.000 -0.047 0.000 1.005 15 Q CA -0.831 54.948 55.803 -0.040 0.000 0.771 15 Q CB 2.853 31.573 28.738 -0.031 0.000 1.486 15 Q HN 0.864 nan 8.270 nan 0.000 0.422 16 G N -0.061 108.716 108.800 -0.039 0.000 2.338 16 G HA2 0.466 4.424 3.960 -0.005 0.000 0.295 16 G HA3 0.466 4.424 3.960 -0.005 0.000 0.295 16 G C -1.646 173.224 174.900 -0.050 0.000 1.461 16 G CA -0.489 44.582 45.100 -0.048 0.000 0.817 16 G HN 0.512 nan 8.290 nan 0.000 0.556 17 T N 1.267 115.775 114.554 -0.077 0.000 2.881 17 T HA 0.579 4.926 4.350 -0.005 0.000 0.291 17 T C -0.355 174.204 174.700 -0.235 0.000 0.990 17 T CA -0.430 61.582 62.100 -0.147 0.000 0.976 17 T CB 1.061 69.843 68.868 -0.143 0.000 0.970 17 T HN 0.461 nan 8.240 nan 0.000 0.438 18 I N 3.416 123.826 120.570 -0.267 0.000 2.441 18 I HA 0.439 4.606 4.170 -0.005 0.000 0.295 18 I C -0.080 175.716 176.117 -0.535 0.000 0.994 18 I CA -0.760 60.350 61.300 -0.316 0.000 1.144 18 I CB 1.385 39.299 38.000 -0.144 0.000 1.314 18 I HN 0.695 nan 8.210 nan 0.000 0.445 19 H N 5.276 124.156 119.070 -0.316 0.000 2.524 19 H HA 0.656 5.210 4.556 -0.005 0.000 0.353 19 H C -1.211 173.860 175.328 -0.428 0.000 1.136 19 H CA -0.287 55.635 56.048 -0.210 0.000 1.193 19 H CB 1.878 31.590 29.762 -0.083 0.000 1.558 19 H HN 0.311 nan 8.280 nan 0.000 0.515 20 F N 0.483 120.526 119.950 0.155 0.000 2.540 20 F HA 0.363 4.888 4.527 -0.003 0.000 0.317 20 F C -0.113 175.740 175.800 0.087 0.000 1.104 20 F CA -0.720 57.342 58.000 0.102 0.000 0.913 20 F CB 2.126 41.167 39.000 0.069 0.000 1.170 20 F HN 0.468 nan 8.300 nan 0.000 0.450 21 E N 1.655 121.993 120.200 0.231 0.000 2.290 21 E HA 0.703 5.050 4.350 -0.005 0.000 0.274 21 E C -1.546 175.126 176.600 0.119 0.000 0.889 21 E CA -0.977 55.511 56.400 0.146 0.000 0.760 21 E CB 1.873 31.627 29.700 0.090 0.000 1.206 21 E HN 0.757 nan 8.360 nan 0.000 0.419 22 A N 4.752 127.630 122.820 0.095 0.000 2.350 22 A HA 0.358 4.676 4.320 -0.005 0.000 0.293 22 A C -0.546 177.071 177.584 0.055 0.000 1.231 22 A CA -0.142 51.939 52.037 0.074 0.000 0.883 22 A CB 0.160 19.197 19.000 0.061 0.000 1.133 22 A HN 0.496 nan 8.150 nan 0.000 0.533 23 K N 2.489 122.918 120.400 0.050 0.000 2.463 23 K HA 0.568 4.886 4.320 -0.005 0.000 0.255 23 K C 0.806 177.424 176.600 0.030 0.000 0.942 23 K CA 0.168 56.477 56.287 0.036 0.000 0.814 23 K CB 1.848 34.368 32.500 0.033 0.000 1.122 23 K HN 1.274 nan 8.250 nan 0.000 0.425 24 G N 2.942 111.757 108.800 0.024 0.000 2.583 24 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.292 24 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.292 24 G C 0.040 174.953 174.900 0.021 0.000 1.203 24 G CA 0.315 45.427 45.100 0.019 0.000 0.987 24 G HN 0.687 nan 8.290 nan 0.000 0.554 25 D N 0.930 121.341 120.400 0.017 0.000 2.368 25 D HA 0.358 4.996 4.640 -0.005 0.000 0.218 25 D C 1.006 177.316 176.300 0.016 0.000 1.112 25 D CA 1.200 55.209 54.000 0.016 0.000 0.834 25 D CB 0.726 41.530 40.800 0.008 0.000 0.953 25 D HN 0.435 nan 8.370 nan 0.000 0.505 26 T N -0.872 113.696 114.554 0.024 0.000 2.724 26 T HA 0.535 4.883 4.350 -0.005 0.000 0.274 26 T C -1.177 173.554 174.700 0.053 0.000 0.984 26 T CA -0.557 61.561 62.100 0.030 0.000 1.024 26 T CB 1.723 70.606 68.868 0.025 0.000 1.320 26 T HN -0.325 nan 8.240 nan 0.000 0.555 27 V N 2.011 121.967 119.914 0.071 0.000 2.487 27 V HA 0.565 4.682 4.120 -0.005 0.000 0.298 27 V C -0.521 175.643 176.094 0.116 0.000 1.028 27 V CA -0.704 61.663 62.300 0.111 0.000 0.860 27 V CB 1.701 33.614 31.823 0.150 0.000 0.991 27 V HN 0.694 nan 8.190 nan 0.000 0.427 28 V N 5.748 125.729 119.914 0.110 0.000 2.394 28 V HA 0.458 4.575 4.120 -0.005 0.000 0.282 28 V C -0.140 175.999 176.094 0.076 0.000 1.031 28 V CA -0.493 61.855 62.300 0.080 0.000 0.881 28 V CB 1.817 33.671 31.823 0.051 0.000 0.982 28 V HN 0.617 nan 8.190 nan 0.000 0.451 29 V N 5.023 124.962 119.914 0.041 0.000 2.398 29 V HA 0.721 4.838 4.120 -0.005 0.000 0.286 29 V C 0.335 176.387 176.094 -0.069 0.000 1.026 29 V CA -0.229 62.026 62.300 -0.075 0.000 0.868 29 V CB 1.644 33.458 31.823 -0.016 0.000 0.982 29 V HN 1.057 nan 8.190 nan 0.000 0.443 30 T N 0.952 115.443 114.554 -0.104 0.000 2.804 30 T HA 0.999 5.346 4.350 -0.005 0.000 0.290 30 T C 0.014 174.701 174.700 -0.023 0.000 1.099 30 T CA -0.212 61.864 62.100 -0.040 0.000 1.011 30 T CB 2.062 70.929 68.868 -0.003 0.000 1.291 30 T HN 1.777 nan 8.240 nan 0.000 0.523 31 G N 0.134 108.944 108.800 0.017 0.000 2.316 31 G HA2 0.446 4.404 3.960 -0.005 0.000 0.349 31 G HA3 0.446 4.404 3.960 -0.005 0.000 0.349 31 G C -0.648 174.223 174.900 -0.049 0.000 1.274 31 G CA 0.017 45.134 45.100 0.027 0.000 1.018 31 G HN 2.145 nan 8.290 nan 0.000 0.486 32 S N -1.434 114.227 115.700 -0.066 0.000 2.570 32 S HA 0.827 5.295 4.470 -0.005 0.000 0.270 32 S C -0.998 173.539 174.600 -0.105 0.000 1.149 32 S CA -0.737 57.409 58.200 -0.090 0.000 0.837 32 S CB 2.026 65.193 63.200 -0.055 0.000 1.124 32 S HN 1.256 nan 8.310 nan 0.000 0.465 33 I N 1.996 122.489 120.570 -0.128 0.000 2.545 33 I HA 0.572 4.739 4.170 -0.005 0.000 0.292 33 I C -0.089 175.962 176.117 -0.109 0.000 1.040 33 I CA -0.598 60.626 61.300 -0.126 0.000 1.068 33 I CB 2.614 40.506 38.000 -0.180 0.000 1.251 33 I HN 0.971 nan 8.210 nan 0.000 0.424 34 T N 0.168 114.669 114.554 -0.089 0.000 2.926 34 T HA 0.689 5.036 4.350 -0.005 0.000 0.289 34 T C 0.726 175.379 174.700 -0.079 0.000 1.054 34 T CA -0.104 61.952 62.100 -0.074 0.000 1.015 34 T CB 1.809 70.647 68.868 -0.051 0.000 1.167 34 T HN 1.105 nan 8.240 nan 0.000 0.526 35 G N 0.237 108.998 108.800 -0.065 0.000 2.143 35 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.249 35 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.249 35 G C -0.089 174.765 174.900 -0.077 0.000 0.981 35 G CA 0.256 45.322 45.100 -0.058 0.000 0.665 35 G HN 0.862 nan 8.290 nan 0.000 0.528 36 L N 1.225 122.379 121.223 -0.115 0.000 2.421 36 L HA 0.597 4.934 4.340 -0.005 0.000 0.263 36 L C 1.465 178.315 176.870 -0.033 0.000 1.122 36 L CA -0.285 54.448 54.840 -0.179 0.000 0.804 36 L CB 0.997 42.828 42.059 -0.379 0.000 1.150 36 L HN 0.321 nan 8.230 nan 0.000 0.457 37 T N -1.978 112.624 114.554 0.081 0.000 2.910 37 T HA 0.147 4.495 4.350 -0.005 0.000 0.293 37 T C -0.050 174.775 174.700 0.209 0.000 1.015 37 T CA -0.823 61.366 62.100 0.148 0.000 1.094 37 T CB 1.097 70.069 68.868 0.173 0.000 0.968 37 T HN 0.614 nan 8.240 nan 0.000 0.521 38 E N 0.939 121.203 120.200 0.107 0.000 2.452 38 E HA 0.385 4.732 4.350 -0.005 0.000 0.261 38 E C 0.752 177.399 176.600 0.078 0.000 0.987 38 E CA 0.835 57.284 56.400 0.082 0.000 0.926 38 E CB -0.477 29.247 29.700 0.040 0.000 0.934 38 E HN 1.135 nan 8.360 nan 0.000 0.452 39 G N 3.755 112.596 108.800 0.068 0.000 2.362 39 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.517 39 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.517 39 G C -1.324 173.573 174.900 -0.005 0.000 1.256 39 G CA -0.491 44.612 45.100 0.005 0.000 1.027 39 G HN 0.604 nan 8.290 nan 0.000 0.491 40 D N 0.596 120.938 120.400 -0.096 0.000 2.304 40 D HA 0.638 5.276 4.640 -0.005 0.000 0.247 40 D C 0.016 176.131 176.300 -0.308 0.000 1.089 40 D CA 0.590 54.537 54.000 -0.087 0.000 0.910 40 D CB 0.808 41.582 40.800 -0.044 0.000 1.199 40 D HN 0.499 nan 8.370 nan 0.000 0.426 41 H N -0.848 118.242 119.070 0.033 0.000 2.877 41 H HA 0.492 5.045 4.556 -0.004 0.000 0.347 41 H C 0.429 175.813 175.328 0.092 0.000 1.042 41 H CA -0.828 55.260 56.048 0.067 0.000 1.276 41 H CB 1.637 31.427 29.762 0.047 0.000 1.681 41 H HN 0.406 nan 8.280 nan 0.000 0.521 42 G N 1.571 110.504 108.800 0.221 0.000 2.414 42 G HA2 0.228 4.185 3.960 -0.005 0.000 0.236 42 G HA3 0.228 4.185 3.960 -0.005 0.000 0.236 42 G C -1.001 173.945 174.900 0.078 0.000 1.293 42 G CA 0.202 45.371 45.100 0.115 0.000 0.869 42 G HN 0.422 nan 8.290 nan 0.000 0.556 43 F N 2.695 122.362 119.950 -0.471 0.000 2.671 43 F HA 0.516 5.041 4.527 -0.004 0.000 0.332 43 F C -0.526 175.032 175.800 -0.403 0.000 1.189 43 F CA -1.014 56.804 58.000 -0.304 0.000 0.988 43 F CB 1.133 40.083 39.000 -0.084 0.000 1.258 43 F HN 0.663 nan 8.300 nan 0.000 0.471 44 H N 2.583 121.600 119.070 -0.089 0.000 2.985 44 H HA 0.693 5.246 4.556 -0.005 0.000 0.360 44 H C -1.332 173.929 175.328 -0.113 0.000 1.221 44 H CA -1.422 54.520 56.048 -0.176 0.000 1.121 44 H CB 1.787 31.334 29.762 -0.359 0.000 1.854 44 H HN 0.223 nan 8.280 nan 0.000 0.551 45 V N 2.360 122.303 119.914 0.048 0.000 2.406 45 V HA 0.137 4.255 4.120 -0.005 0.000 0.272 45 V C 0.093 176.251 176.094 0.106 0.000 1.043 45 V CA -0.396 61.942 62.300 0.062 0.000 0.915 45 V CB 0.218 32.072 31.823 0.052 0.000 0.988 45 V HN 0.694 nan 8.190 nan 0.000 0.466 46 H N 2.861 121.939 119.070 0.012 0.000 2.483 46 H HA 0.220 4.773 4.556 -0.005 0.000 0.338 46 H C 0.686 175.961 175.328 -0.088 0.000 1.152 46 H CA -0.454 55.618 56.048 0.040 0.000 1.264 46 H CB 2.227 32.039 29.762 0.084 0.000 1.510 46 H HN 0.674 nan 8.280 nan 0.000 0.530 47 Q N 1.725 121.457 119.800 -0.113 0.000 2.045 47 Q HA -0.126 4.212 4.340 -0.005 0.000 0.206 47 Q C -0.425 175.242 176.000 -0.556 0.000 0.991 47 Q CA 1.617 57.148 55.803 -0.454 0.000 0.851 47 Q CB 0.197 28.418 28.738 -0.862 0.000 0.911 47 Q HN 0.325 nan 8.270 nan 0.000 0.418 48 F N -1.122 118.842 119.950 0.023 0.000 2.422 48 F HA 0.428 4.953 4.527 -0.004 0.000 0.333 48 F C 0.860 176.647 175.800 -0.022 0.000 1.095 48 F CA -0.903 57.089 58.000 -0.013 0.000 1.038 48 F CB 1.437 40.441 39.000 0.007 0.000 1.156 48 F HN -0.071 nan 8.300 nan 0.000 0.483 49 G N 1.250 110.137 108.800 0.145 0.000 3.741 49 G HA2 0.106 4.063 3.960 -0.005 0.000 0.263 49 G HA3 0.106 4.063 3.960 -0.005 0.000 0.263 49 G C -0.822 174.115 174.900 0.062 0.000 1.175 49 G CA -0.151 44.983 45.100 0.058 0.000 1.642 49 G HN 0.504 nan 8.290 nan 0.000 0.644 50 D N 0.378 120.835 120.400 0.094 0.000 2.414 50 D HA 0.140 4.777 4.640 -0.005 0.000 0.232 50 D C 0.144 176.465 176.300 0.034 0.000 1.070 50 D CA -0.675 53.354 54.000 0.048 0.000 0.839 50 D CB 1.252 42.071 40.800 0.031 0.000 1.079 50 D HN 0.096 nan 8.370 nan 0.000 0.521 51 N N 1.824 120.531 118.700 0.012 0.000 2.238 51 N HA -0.035 4.702 4.740 -0.005 0.000 0.222 51 N C 1.307 176.816 175.510 -0.002 0.000 1.133 51 N CA 0.274 53.327 53.050 0.005 0.000 0.854 51 N CB 0.333 38.819 38.487 -0.000 0.000 1.041 51 N HN 0.383 nan 8.380 nan 0.000 0.510 52 T N -2.433 112.118 114.554 -0.005 0.000 2.881 52 T HA -0.081 4.266 4.350 -0.005 0.000 0.270 52 T C 0.659 175.354 174.700 -0.007 0.000 1.068 52 T CA 1.103 63.197 62.100 -0.010 0.000 1.131 52 T CB -0.017 68.840 68.868 -0.018 0.000 0.871 52 T HN 0.045 nan 8.240 nan 0.000 0.479 53 Q N 1.339 121.138 119.800 -0.003 0.000 2.470 53 Q HA 0.466 4.803 4.340 -0.005 0.000 0.389 53 Q C 1.045 177.046 176.000 0.002 0.000 0.888 53 Q CA 0.149 55.952 55.803 0.000 0.000 1.106 53 Q CB 0.482 29.221 28.738 0.003 0.000 1.368 53 Q HN 0.639 nan 8.270 nan 0.000 0.403 54 G N 0.565 109.364 108.800 -0.002 0.000 2.564 54 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.273 54 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.273 54 G C 0.881 175.775 174.900 -0.010 0.000 1.242 54 G CA 0.028 45.124 45.100 -0.007 0.000 0.951 54 G HN 0.484 nan 8.290 nan 0.000 0.564 55 c N 0.377 118.963 118.600 -0.024 0.000 2.472 55 c HA 0.164 4.732 4.570 -0.005 0.000 0.278 55 c C 3.080 177.156 174.090 -0.024 0.000 1.447 55 c CA 1.603 57.903 56.329 -0.048 0.000 1.773 55 c CB -1.589 40.864 42.510 -0.095 0.000 1.793 55 c HN 0.820 nan 8.230 nan 0.000 0.544 56 T N 1.717 116.276 114.554 0.007 0.000 2.746 56 T HA -0.144 4.204 4.350 -0.005 0.000 0.267 56 T C 1.911 176.652 174.700 0.068 0.000 1.039 56 T CA 2.021 64.145 62.100 0.040 0.000 1.142 56 T CB -0.346 68.543 68.868 0.035 0.000 0.866 56 T HN 0.763 nan 8.240 nan 0.000 0.444 57 S N 1.533 117.265 115.700 0.054 0.000 2.595 57 S HA 0.199 4.666 4.470 -0.005 0.000 0.235 57 S C 2.087 176.778 174.600 0.151 0.000 0.974 57 S CA 0.480 58.723 58.200 0.071 0.000 0.942 57 S CB -0.398 62.818 63.200 0.025 0.000 0.766 57 S HN 0.499 nan 8.310 nan 0.000 0.536 58 A N 1.385 124.296 122.820 0.152 0.000 2.168 58 A HA 0.504 4.821 4.320 -0.005 0.000 0.215 58 A C 1.578 179.372 177.584 0.350 0.000 1.152 58 A CA 0.623 52.788 52.037 0.214 0.000 0.716 58 A CB -1.221 17.825 19.000 0.077 0.000 0.794 58 A HN 1.367 nan 8.150 nan 0.000 0.465 59 G N -0.649 108.364 108.800 0.354 0.000 2.642 59 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.231 59 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.231 59 G C -2.420 172.661 174.900 0.301 0.000 1.338 59 G CA -0.192 45.125 45.100 0.361 0.000 0.883 59 G HN 0.510 nan 8.290 nan 0.000 0.570 60 P HA 0.277 nan 4.420 nan 0.000 0.289 60 P C -0.134 177.072 177.300 -0.156 0.000 1.299 60 P CA -0.413 62.667 63.100 -0.033 0.000 0.766 60 P CB 0.345 31.970 31.700 -0.124 0.000 1.226 61 H N -1.098 117.686 119.070 -0.476 0.000 2.815 61 H HA 0.042 4.595 4.556 -0.005 0.000 0.350 61 H C 0.082 175.224 175.328 -0.309 0.000 1.080 61 H CA -0.652 55.087 56.048 -0.514 0.000 1.433 61 H CB -0.011 29.506 29.762 -0.408 0.000 1.432 61 H HN 0.285 nan 8.280 nan 0.000 0.592 62 F N 3.343 123.178 119.950 -0.192 0.000 2.571 62 F HA -0.029 4.497 4.527 -0.002 0.000 0.384 62 F C 0.199 175.921 175.800 -0.131 0.000 1.058 62 F CA -0.402 57.493 58.000 -0.174 0.000 1.200 62 F CB -0.097 38.833 39.000 -0.116 0.000 1.077 62 F HN 0.495 nan 8.300 nan 0.000 0.558 63 N N 7.887 126.327 118.700 -0.432 0.000 2.697 63 N HA 0.304 5.041 4.740 -0.005 0.000 0.253 63 N C -2.139 173.148 175.510 -0.371 0.000 1.604 63 N CA -1.409 51.407 53.050 -0.390 0.000 0.772 63 N CB 0.598 38.870 38.487 -0.359 0.000 1.267 63 N HN 0.273 nan 8.380 nan 0.000 0.510 64 P HA -0.039 nan 4.420 nan 0.000 0.226 64 P C 0.738 177.930 177.300 -0.180 0.000 1.153 64 P CA 0.689 63.578 63.100 -0.353 0.000 0.777 64 P CB 0.605 32.014 31.700 -0.487 0.000 0.794 65 L N -0.766 120.383 121.223 -0.124 0.000 2.628 65 L HA 0.161 4.499 4.340 -0.005 0.000 0.229 65 L C 0.417 177.271 176.870 -0.026 0.000 1.137 65 L CA -0.062 54.755 54.840 -0.039 0.000 0.909 65 L CB -0.523 41.545 42.059 0.014 0.000 1.137 65 L HN -0.183 nan 8.230 nan 0.000 0.470 66 S N 0.501 116.176 115.700 -0.041 0.000 3.628 66 S HA -0.181 4.286 4.470 -0.005 0.000 0.373 66 S C 0.235 174.850 174.600 0.025 0.000 0.968 66 S CA 0.913 59.105 58.200 -0.013 0.000 1.215 66 S CB -1.308 61.882 63.200 -0.017 0.000 0.912 66 S HN 0.459 nan 8.310 nan 0.000 0.495 67 K N 0.349 120.793 120.400 0.073 0.000 2.245 67 K HA 0.516 4.833 4.320 -0.005 0.000 0.234 67 K C 0.321 176.986 176.600 0.108 0.000 1.021 67 K CA -0.995 55.328 56.287 0.061 0.000 0.898 67 K CB 1.092 33.602 32.500 0.016 0.000 1.163 67 K HN 0.082 nan 8.250 nan 0.000 0.459 68 K N 0.639 121.028 120.400 -0.019 0.000 2.090 68 K HA 0.125 4.443 4.320 -0.005 0.000 0.250 68 K C -0.303 176.048 176.600 -0.415 0.000 1.004 68 K CA -0.531 55.715 56.287 -0.068 0.000 0.919 68 K CB 0.587 33.062 32.500 -0.041 0.000 1.045 68 K HN 0.458 nan 8.250 nan 0.000 0.471 69 H N -0.655 118.060 119.070 -0.592 0.000 2.815 69 H HA 0.271 4.824 4.556 -0.005 0.000 0.350 69 H C 0.024 175.157 175.328 -0.325 0.000 1.080 69 H CA 1.184 56.805 56.048 -0.711 0.000 1.433 69 H CB 0.577 30.156 29.762 -0.304 0.000 1.432 69 H HN 0.658 nan 8.280 nan 0.000 0.592 70 G N 1.625 109.889 108.800 -0.893 0.000 2.682 70 G HA2 0.488 4.445 3.960 -0.005 0.000 0.303 70 G HA3 0.488 4.445 3.960 -0.005 0.000 0.303 70 G C -0.524 174.091 174.900 -0.475 0.000 1.341 70 G CA -0.498 44.304 45.100 -0.496 0.000 0.784 70 G HN 0.886 nan 8.290 nan 0.000 0.497 71 G N -0.769 107.904 108.800 -0.212 0.000 2.477 71 G HA2 0.582 4.539 3.960 -0.005 0.000 0.304 71 G HA3 0.582 4.539 3.960 -0.005 0.000 0.304 71 G C -0.935 173.915 174.900 -0.082 0.000 1.175 71 G CA -0.958 44.078 45.100 -0.106 0.000 0.907 71 G HN 0.357 nan 8.290 nan 0.000 0.509 72 P HA -0.070 nan 4.420 nan 0.000 0.222 72 P C 1.007 178.296 177.300 -0.018 0.000 1.147 72 P CA 0.936 64.031 63.100 -0.008 0.000 0.790 72 P CB 0.359 32.080 31.700 0.034 0.000 0.780 73 K N -0.361 120.027 120.400 -0.021 0.000 2.404 73 K HA 0.111 4.428 4.320 -0.005 0.000 0.194 73 K C 0.274 176.854 176.600 -0.034 0.000 1.023 73 K CA 0.233 56.507 56.287 -0.021 0.000 1.094 73 K CB -0.100 32.393 32.500 -0.013 0.000 0.841 73 K HN 0.263 nan 8.250 nan 0.000 0.523 74 D N 1.027 121.397 120.400 -0.051 0.000 2.264 74 D HA -0.007 4.630 4.640 -0.005 0.000 0.249 74 D C 1.208 177.470 176.300 -0.062 0.000 1.070 74 D CA -0.026 53.938 54.000 -0.060 0.000 0.912 74 D CB 1.634 42.384 40.800 -0.083 0.000 1.193 74 D HN -0.076 nan 8.370 nan 0.000 0.427 75 E N 0.991 121.159 120.200 -0.054 0.000 2.072 75 E HA -0.181 4.166 4.350 -0.005 0.000 0.190 75 E C 0.149 176.713 176.600 -0.061 0.000 0.982 75 E CA 1.009 57.379 56.400 -0.051 0.000 0.803 75 E CB 0.128 29.805 29.700 -0.039 0.000 0.755 75 E HN 0.339 nan 8.360 nan 0.000 0.453 76 E N 0.797 120.956 120.200 -0.070 0.000 1.941 76 E HA 0.200 4.548 4.350 -0.005 0.000 0.275 76 E C -0.813 175.702 176.600 -0.141 0.000 1.113 76 E CA -0.263 56.085 56.400 -0.086 0.000 0.878 76 E CB -0.006 29.650 29.700 -0.074 0.000 1.070 76 E HN 0.253 nan 8.360 nan 0.000 0.399 77 R N 1.864 122.272 120.500 -0.153 0.000 2.728 77 R HA 0.440 4.777 4.340 -0.005 0.000 0.274 77 R C -0.935 175.277 176.300 -0.147 0.000 1.030 77 R CA -0.952 55.004 56.100 -0.240 0.000 0.876 77 R CB 0.690 30.879 30.300 -0.185 0.000 1.259 77 R HN 0.360 nan 8.270 nan 0.000 0.468 78 H N -0.390 118.631 119.070 -0.081 0.000 2.505 78 H HA 0.176 4.730 4.556 -0.004 0.000 0.351 78 H C 0.970 176.255 175.328 -0.071 0.000 1.151 78 H CA -0.800 55.211 56.048 -0.061 0.000 1.339 78 H CB 1.946 31.719 29.762 0.018 0.000 1.483 78 H HN 0.266 nan 8.280 nan 0.000 0.558 79 V N 2.262 122.184 119.914 0.014 0.000 2.469 79 V HA -0.197 3.920 4.120 -0.005 0.000 0.251 79 V C 2.217 178.367 176.094 0.093 0.000 1.064 79 V CA 2.352 64.649 62.300 -0.005 0.000 1.066 79 V CB -0.632 31.109 31.823 -0.136 0.000 0.667 79 V HN 1.066 nan 8.190 nan 0.000 0.461 80 G N -0.781 108.096 108.800 0.128 0.000 2.848 80 G HA2 -0.068 3.889 3.960 -0.005 0.000 0.208 80 G HA3 -0.068 3.889 3.960 -0.005 0.000 0.208 80 G C 0.173 175.128 174.900 0.092 0.000 1.152 80 G CA -0.102 45.081 45.100 0.138 0.000 0.789 80 G HN 0.449 nan 8.290 nan 0.000 0.531 81 D N 0.996 121.455 120.400 0.099 0.000 2.416 81 D HA 0.164 4.802 4.640 -0.005 0.000 0.240 81 D C 1.122 177.495 176.300 0.122 0.000 1.250 81 D CA 0.029 54.093 54.000 0.107 0.000 0.967 81 D CB 0.942 41.704 40.800 -0.063 0.000 1.059 81 D HN 0.149 nan 8.370 nan 0.000 0.512 82 L N 1.172 122.503 121.223 0.180 0.000 2.685 82 L HA 0.219 4.556 4.340 -0.005 0.000 0.233 82 L C 1.629 178.621 176.870 0.205 0.000 1.173 82 L CA -0.304 54.636 54.840 0.167 0.000 0.961 82 L CB -0.428 41.726 42.059 0.159 0.000 1.217 82 L HN 0.493 nan 8.230 nan 0.000 0.478 83 G N 1.214 110.138 108.800 0.208 0.000 2.561 83 G HA2 -0.280 3.677 3.960 -0.005 0.000 0.289 83 G HA3 -0.280 3.677 3.960 -0.005 0.000 0.289 83 G C -0.036 174.972 174.900 0.180 0.000 1.169 83 G CA -0.227 44.982 45.100 0.182 0.000 0.980 83 G HN 0.364 nan 8.290 nan 0.000 0.550 84 N N 0.266 119.048 118.700 0.136 0.000 2.269 84 N HA 0.581 5.318 4.740 -0.005 0.000 0.304 84 N C -0.045 175.499 175.510 0.056 0.000 1.072 84 N CA 0.251 53.365 53.050 0.107 0.000 0.802 84 N CB 2.322 40.854 38.487 0.074 0.000 1.348 84 N HN 1.152 nan 8.380 nan 0.000 0.484 85 V N -1.037 118.884 119.914 0.010 0.000 2.732 85 V HA 0.704 4.821 4.120 -0.005 0.000 0.310 85 V C 0.123 176.215 176.094 -0.002 0.000 1.053 85 V CA -0.419 61.823 62.300 -0.097 0.000 0.957 85 V CB 1.578 33.200 31.823 -0.335 0.000 1.018 85 V HN 0.538 nan 8.190 nan 0.000 0.452 86 T N 3.386 117.930 114.554 -0.016 0.000 2.786 86 T HA 0.754 5.101 4.350 -0.005 0.000 0.283 86 T C 0.049 174.761 174.700 0.019 0.000 0.992 86 T CA 0.052 62.167 62.100 0.024 0.000 0.954 86 T CB 1.267 70.139 68.868 0.006 0.000 0.934 86 T HN 1.307 nan 8.240 nan 0.000 0.440 87 A N 3.446 126.308 122.820 0.071 0.000 2.309 87 A HA 0.638 4.955 4.320 -0.005 0.000 0.298 87 A C 0.356 177.957 177.584 0.028 0.000 1.165 87 A CA -0.870 51.188 52.037 0.035 0.000 0.821 87 A CB 0.284 19.317 19.000 0.056 0.000 1.102 87 A HN 0.867 nan 8.150 nan 0.000 0.500 88 D N 1.158 121.561 120.400 0.005 0.000 2.440 88 D HA 0.070 4.707 4.640 -0.005 0.000 0.269 88 D C 0.902 177.207 176.300 0.009 0.000 1.249 88 D CA -0.380 53.623 54.000 0.004 0.000 1.055 88 D CB 0.384 41.181 40.800 -0.005 0.000 1.104 88 D HN 0.443 nan 8.370 nan 0.000 0.561 89 K N -1.101 119.302 120.400 0.006 0.000 2.280 89 K HA -0.078 4.240 4.320 -0.005 0.000 0.202 89 K C 0.653 177.256 176.600 0.005 0.000 1.047 89 K CA 0.643 56.935 56.287 0.008 0.000 0.942 89 K CB -0.068 32.435 32.500 0.005 0.000 0.739 89 K HN 0.288 nan 8.250 nan 0.000 0.457 90 N N -0.165 118.534 118.700 -0.001 0.000 2.398 90 N HA 0.009 4.747 4.740 -0.005 0.000 0.188 90 N C 0.644 176.148 175.510 -0.011 0.000 1.122 90 N CA 0.939 53.986 53.050 -0.006 0.000 0.866 90 N CB 1.007 39.489 38.487 -0.009 0.000 0.970 90 N HN 0.386 nan 8.380 nan 0.000 0.462 91 G N 0.075 108.870 108.800 -0.008 0.000 2.136 91 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.242 91 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.242 91 G C -0.200 174.674 174.900 -0.043 0.000 0.989 91 G CA 0.114 45.202 45.100 -0.020 0.000 0.682 91 G HN 0.179 nan 8.290 nan 0.000 0.522 92 V N 0.556 120.448 119.914 -0.037 0.000 2.398 92 V HA 0.799 4.916 4.120 -0.005 0.000 0.286 92 V C 0.540 176.601 176.094 -0.055 0.000 1.026 92 V CA -0.171 62.099 62.300 -0.050 0.000 0.868 92 V CB 1.590 33.390 31.823 -0.038 0.000 0.982 92 V HN 1.176 nan 8.190 nan 0.000 0.443 93 A N 6.353 129.122 122.820 -0.084 0.000 2.318 93 A HA 0.797 5.114 4.320 -0.005 0.000 0.317 93 A C -0.684 176.831 177.584 -0.113 0.000 1.159 93 A CA -0.539 51.439 52.037 -0.097 0.000 0.799 93 A CB 0.623 19.542 19.000 -0.135 0.000 1.194 93 A HN 0.605 nan 8.150 nan 0.000 0.479 94 I N 3.607 124.122 120.570 -0.092 0.000 2.325 94 I HA 0.192 4.359 4.170 -0.005 0.000 0.291 94 I C 0.066 176.116 176.117 -0.113 0.000 1.019 94 I CA -0.381 60.867 61.300 -0.086 0.000 1.302 94 I CB 1.022 38.990 38.000 -0.055 0.000 1.401 94 I HN 0.301 nan 8.210 nan 0.000 0.485 95 V N 6.444 126.274 119.914 -0.140 0.000 2.461 95 V HA 0.251 4.368 4.120 -0.005 0.000 0.275 95 V C 0.068 176.112 176.094 -0.083 0.000 1.047 95 V CA -0.122 62.079 62.300 -0.165 0.000 0.955 95 V CB 1.265 32.948 31.823 -0.233 0.000 0.988 95 V HN 0.681 nan 8.190 nan 0.000 0.471 96 D N 5.252 125.620 120.400 -0.053 0.000 2.337 96 D HA 0.432 5.070 4.640 -0.005 0.000 0.238 96 D C -1.040 175.265 176.300 0.008 0.000 1.331 96 D CA -0.161 53.827 54.000 -0.020 0.000 0.967 96 D CB 0.701 41.489 40.800 -0.020 0.000 1.382 96 D HN 0.415 nan 8.370 nan 0.000 0.549 97 I N 2.064 122.653 120.570 0.031 0.000 2.582 97 I HA 0.444 4.611 4.170 -0.005 0.000 0.292 97 I C -0.582 175.575 176.117 0.066 0.000 1.066 97 I CA -1.095 60.243 61.300 0.065 0.000 1.053 97 I CB 2.594 40.669 38.000 0.126 0.000 1.241 97 I HN -0.016 nan 8.210 nan 0.000 0.421 98 V N 3.959 123.909 119.914 0.059 0.000 2.487 98 V HA 0.438 4.555 4.120 -0.005 0.000 0.298 98 V C -1.062 175.068 176.094 0.059 0.000 1.028 98 V CA -0.437 61.897 62.300 0.057 0.000 0.860 98 V CB 1.988 33.833 31.823 0.037 0.000 0.991 98 V HN 0.706 nan 8.190 nan 0.000 0.427 99 D N 4.902 125.343 120.400 0.068 0.000 2.780 99 D HA 0.572 5.209 4.640 -0.005 0.000 0.242 99 D C -1.865 174.451 176.300 0.028 0.000 1.135 99 D CA -1.498 52.535 54.000 0.055 0.000 0.859 99 D CB 3.285 44.136 40.800 0.084 0.000 1.530 99 D HN 0.294 nan 8.370 nan 0.000 0.493 100 P HA 0.073 nan 4.420 nan 0.000 0.251 100 P C 0.879 178.122 177.300 -0.095 0.000 1.223 100 P CA 0.289 63.365 63.100 -0.040 0.000 0.796 100 P CB 0.710 32.383 31.700 -0.045 0.000 1.068 101 L N -0.305 120.868 121.223 -0.083 0.000 2.316 101 L HA 0.208 4.546 4.340 -0.005 0.000 0.207 101 L C 1.720 178.536 176.870 -0.089 0.000 1.070 101 L CA 0.025 54.765 54.840 -0.167 0.000 0.820 101 L CB -0.279 41.713 42.059 -0.112 0.000 0.992 101 L HN -0.108 nan 8.230 nan 0.000 0.466 102 I N -1.351 119.244 120.570 0.043 0.000 3.004 102 I HA 0.368 4.535 4.170 -0.005 0.000 0.287 102 I C 0.342 176.525 176.117 0.110 0.000 1.144 102 I CA -0.174 61.206 61.300 0.134 0.000 1.353 102 I CB 1.200 39.279 38.000 0.132 0.000 1.417 102 I HN 0.067 nan 8.210 nan 0.000 0.602 103 S N 3.679 119.462 115.700 0.137 0.000 2.656 103 S HA 0.541 5.008 4.470 -0.005 0.000 0.273 103 S C -0.349 174.278 174.600 0.045 0.000 1.168 103 S CA -0.951 57.310 58.200 0.102 0.000 0.817 103 S CB 1.596 64.886 63.200 0.150 0.000 1.146 103 S HN 0.724 nan 8.310 nan 0.000 0.475 104 L N 0.920 122.162 121.223 0.031 0.000 2.959 104 L HA 0.510 4.847 4.340 -0.005 0.000 0.259 104 L C 0.416 177.286 176.870 -0.000 0.000 1.185 104 L CA -0.012 54.820 54.840 -0.013 0.000 0.998 104 L CB 0.757 42.816 42.059 0.001 0.000 1.337 104 L HN 0.750 nan 8.230 nan 0.000 0.555 105 S N -0.302 115.415 115.700 0.028 0.000 2.563 105 S HA 0.672 5.139 4.470 -0.005 0.000 0.279 105 S C -0.287 174.343 174.600 0.049 0.000 1.155 105 S CA 0.254 58.470 58.200 0.026 0.000 0.928 105 S CB 1.466 64.682 63.200 0.026 0.000 1.107 105 S HN 0.514 nan 8.310 nan 0.000 0.462 106 G N 3.931 112.748 108.800 0.030 0.000 2.548 106 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.208 106 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.208 106 G C 0.333 175.239 174.900 0.010 0.000 1.308 106 G CA 0.800 45.919 45.100 0.031 0.000 0.924 106 G HN 1.074 nan 8.290 nan 0.000 0.540 107 E N -0.745 119.430 120.200 -0.042 0.000 2.114 107 E HA -0.145 4.202 4.350 -0.005 0.000 0.199 107 E C 1.865 178.322 176.600 -0.238 0.000 1.008 107 E CA 2.836 59.116 56.400 -0.201 0.000 0.810 107 E CB -0.300 29.167 29.700 -0.388 0.000 0.739 107 E HN 0.607 nan 8.360 nan 0.000 0.456 108 Y N 0.187 120.565 120.300 0.131 0.000 2.461 108 Y HA 0.321 4.868 4.550 -0.004 0.000 0.277 108 Y C 0.762 176.791 175.900 0.213 0.000 1.182 108 Y CA 0.187 58.416 58.100 0.216 0.000 1.276 108 Y CB 0.026 38.553 38.460 0.112 0.000 1.087 108 Y HN -0.112 nan 8.280 nan 0.000 0.519 109 S N 1.466 117.263 115.700 0.161 0.000 2.549 109 S HA 0.072 4.539 4.470 -0.005 0.000 0.286 109 S C 1.191 175.701 174.600 -0.150 0.000 1.314 109 S CA -0.305 57.905 58.200 0.016 0.000 1.062 109 S CB 0.089 63.270 63.200 -0.032 0.000 0.865 109 S HN 0.503 nan 8.310 nan 0.000 0.498 110 I N 3.028 123.479 120.570 -0.199 0.000 3.956 110 I HA 0.381 4.549 4.170 -0.005 0.000 0.333 110 I C -0.196 175.720 176.117 -0.335 0.000 1.302 110 I CA -0.568 60.520 61.300 -0.353 0.000 1.122 110 I CB 0.048 37.856 38.000 -0.320 0.000 1.013 110 I HN 0.360 nan 8.210 nan 0.000 0.405 111 I N 3.704 124.124 120.570 -0.249 0.000 2.683 111 I HA 0.119 4.286 4.170 -0.005 0.000 0.286 111 I C 1.565 177.579 176.117 -0.172 0.000 1.175 111 I CA 1.364 62.548 61.300 -0.193 0.000 1.429 111 I CB -0.130 37.798 38.000 -0.121 0.000 1.371 111 I HN 0.613 nan 8.210 nan 0.000 0.569 112 G N 6.189 114.906 108.800 -0.138 0.000 2.176 112 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.253 112 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.253 112 G C 0.680 175.512 174.900 -0.115 0.000 0.979 112 G CA -0.096 44.943 45.100 -0.102 0.000 0.641 112 G HN 0.581 nan 8.290 nan 0.000 0.530 113 R N -0.523 119.868 120.500 -0.181 0.000 2.740 113 R HA 0.721 5.058 4.340 -0.005 0.000 0.223 113 R C -0.441 175.795 176.300 -0.105 0.000 1.362 113 R CA -0.166 55.823 56.100 -0.185 0.000 1.069 113 R CB 0.522 30.607 30.300 -0.359 0.000 1.739 113 R HN 0.131 nan 8.270 nan 0.000 0.533 114 T N 1.386 115.905 114.554 -0.059 0.000 2.841 114 T HA 0.381 4.728 4.350 -0.005 0.000 0.283 114 T C -0.544 174.158 174.700 0.004 0.000 1.000 114 T CA -0.689 61.403 62.100 -0.014 0.000 0.977 114 T CB 1.336 70.213 68.868 0.015 0.000 0.979 114 T HN 0.140 nan 8.240 nan 0.000 0.446 115 M N 3.243 122.841 119.600 -0.004 0.000 2.264 115 M HA 0.539 5.016 4.480 -0.005 0.000 0.352 115 M C -0.631 175.643 176.300 -0.044 0.000 1.173 115 M CA -0.860 54.422 55.300 -0.030 0.000 1.075 115 M CB 1.137 33.757 32.600 0.032 0.000 1.621 115 M HN 0.297 nan 8.290 nan 0.000 0.457 116 V N 3.398 123.269 119.914 -0.072 0.000 2.709 116 V HA 0.593 4.710 4.120 -0.005 0.000 0.308 116 V C -0.825 175.250 176.094 -0.032 0.000 1.062 116 V CA -0.966 61.249 62.300 -0.142 0.000 0.901 116 V CB 2.549 34.114 31.823 -0.431 0.000 1.003 116 V HN 0.633 nan 8.190 nan 0.000 0.425 117 V N 4.680 124.581 119.914 -0.022 0.000 2.459 117 V HA 0.587 4.704 4.120 -0.005 0.000 0.295 117 V C -0.387 175.670 176.094 -0.062 0.000 1.029 117 V CA -0.242 62.121 62.300 0.106 0.000 0.874 117 V CB 1.424 33.316 31.823 0.115 0.000 0.985 117 V HN 0.915 nan 8.190 nan 0.000 0.438 118 H N 3.554 122.720 119.070 0.159 0.000 2.508 118 H HA 0.294 4.847 4.556 -0.004 0.000 0.344 118 H C 0.632 176.114 175.328 0.257 0.000 1.192 118 H CA 0.042 56.200 56.048 0.183 0.000 1.290 118 H CB 1.909 31.798 29.762 0.211 0.000 1.571 118 H HN 0.829 nan 8.280 nan 0.000 0.555 119 E N 0.921 121.327 120.200 0.344 0.000 2.106 119 E HA -0.073 4.274 4.350 -0.005 0.000 0.192 119 E C -0.319 176.422 176.600 0.235 0.000 0.984 119 E CA 1.060 57.635 56.400 0.292 0.000 0.806 119 E CB 0.411 30.218 29.700 0.178 0.000 0.750 119 E HN 0.406 nan 8.360 nan 0.000 0.458 120 K N 0.052 120.547 120.400 0.158 0.000 2.346 120 K HA 0.413 4.730 4.320 -0.005 0.000 0.238 120 K C -2.703 173.888 176.600 -0.016 0.000 1.039 120 K CA -2.394 53.895 56.287 0.003 0.000 0.861 120 K CB 1.744 34.258 32.500 0.024 0.000 1.278 120 K HN -0.182 nan 8.250 nan 0.000 0.460 121 P HA -0.049 nan 4.420 nan 0.000 0.269 121 P C -1.133 176.196 177.300 0.047 0.000 1.215 121 P CA 0.002 63.090 63.100 -0.020 0.000 0.780 121 P CB 0.418 32.097 31.700 -0.035 0.000 0.898 122 D N 1.575 122.035 120.400 0.100 0.000 2.280 122 D HA 0.027 4.664 4.640 -0.005 0.000 0.243 122 D C 0.226 176.610 176.300 0.140 0.000 1.129 122 D CA -0.288 53.816 54.000 0.173 0.000 0.848 122 D CB 0.500 41.487 40.800 0.312 0.000 1.107 122 D HN 0.297 nan 8.370 nan 0.000 0.471 123 D N 3.858 124.328 120.400 0.118 0.000 2.324 123 D HA -0.050 4.588 4.640 -0.005 0.000 0.235 123 D C 1.100 177.461 176.300 0.102 0.000 1.095 123 D CA -0.151 53.901 54.000 0.086 0.000 0.871 123 D CB -0.604 40.228 40.800 0.053 0.000 0.906 123 D HN 0.552 nan 8.370 nan 0.000 0.522 124 L N -1.222 120.098 121.223 0.162 0.000 3.843 124 L HA -0.240 4.097 4.340 -0.005 0.000 0.411 124 L C 1.327 178.229 176.870 0.053 0.000 1.205 124 L CA 0.215 55.107 54.840 0.087 0.000 0.945 124 L CB -2.261 39.817 42.059 0.031 0.000 1.929 124 L HN 0.437 nan 8.230 nan 0.000 0.934 125 G N -0.265 108.649 108.800 0.192 0.000 2.148 125 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.254 125 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.254 125 G C 0.695 175.625 174.900 0.049 0.000 0.981 125 G CA 0.631 45.814 45.100 0.137 0.000 0.670 125 G HN 0.569 nan 8.290 nan 0.000 0.528 126 R N -0.059 120.466 120.500 0.042 0.000 2.468 126 R HA 0.315 4.653 4.340 -0.005 0.000 0.280 126 R C 2.416 178.727 176.300 0.018 0.000 0.963 126 R CA 0.444 56.556 56.100 0.020 0.000 1.083 126 R CB 0.249 30.557 30.300 0.014 0.000 1.200 126 R HN 0.279 nan 8.270 nan 0.000 0.541 127 G N 0.193 109.007 108.800 0.023 0.000 2.471 127 G HA2 -0.042 3.916 3.960 -0.005 0.000 0.219 127 G HA3 -0.042 3.916 3.960 -0.005 0.000 0.219 127 G C 1.106 176.011 174.900 0.008 0.000 1.125 127 G CA 0.798 45.906 45.100 0.015 0.000 0.775 127 G HN 0.451 nan 8.290 nan 0.000 0.548 128 G N -0.309 108.494 108.800 0.006 0.000 2.175 128 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.244 128 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.244 128 G C 0.228 175.128 174.900 0.000 0.000 0.982 128 G CA 0.518 45.620 45.100 0.003 0.000 0.641 128 G HN 1.041 nan 8.290 nan 0.000 0.527 129 N N -0.305 118.394 118.700 -0.001 0.000 2.531 129 N HA 0.501 5.238 4.740 -0.005 0.000 0.290 129 N C 0.753 176.258 175.510 -0.007 0.000 1.257 129 N CA -0.379 52.668 53.050 -0.004 0.000 0.863 129 N CB 0.885 39.370 38.487 -0.005 0.000 1.320 129 N HN 0.104 nan 8.380 nan 0.000 0.538 130 E N -0.434 119.761 120.200 -0.009 0.000 2.077 130 E HA -0.264 4.083 4.350 -0.005 0.000 0.193 130 E C 0.812 177.399 176.600 -0.022 0.000 0.989 130 E CA 1.171 57.564 56.400 -0.012 0.000 0.800 130 E CB 0.083 29.777 29.700 -0.010 0.000 0.746 130 E HN 0.666 nan 8.360 nan 0.000 0.452 131 E N 0.429 120.612 120.200 -0.028 0.000 2.118 131 E HA -0.181 4.167 4.350 -0.005 0.000 0.195 131 E C 1.926 178.483 176.600 -0.071 0.000 0.992 131 E CA 1.383 57.753 56.400 -0.049 0.000 0.804 131 E CB -0.442 29.234 29.700 -0.039 0.000 0.741 131 E HN 0.123 nan 8.360 nan 0.000 0.458 132 S N -1.037 114.639 115.700 -0.041 0.000 2.383 132 S HA -0.171 4.297 4.470 -0.005 0.000 0.229 132 S C 1.949 176.544 174.600 -0.008 0.000 1.030 132 S CA 2.017 60.201 58.200 -0.027 0.000 1.002 132 S CB -0.731 62.474 63.200 0.009 0.000 0.829 132 S HN 0.613 nan 8.310 nan 0.000 0.467 133 T N -1.722 112.829 114.554 -0.004 0.000 3.113 133 T HA 0.176 4.523 4.350 -0.005 0.000 0.263 133 T C 1.379 176.096 174.700 0.028 0.000 1.143 133 T CA 0.583 62.695 62.100 0.020 0.000 1.090 133 T CB -0.096 68.777 68.868 0.007 0.000 0.922 133 T HN 0.437 nan 8.240 nan 0.000 0.521 134 K N 0.549 120.915 120.400 -0.057 0.000 2.325 134 K HA 0.131 4.448 4.320 -0.005 0.000 0.203 134 K C 2.035 178.412 176.600 -0.372 0.000 1.128 134 K CA 1.067 57.295 56.287 -0.098 0.000 0.931 134 K CB 0.561 32.989 32.500 -0.121 0.000 1.125 134 K HN 0.450 nan 8.250 nan 0.000 0.487 135 T N -3.337 110.917 114.554 -0.500 0.000 3.058 135 T HA 0.226 4.573 4.350 -0.005 0.000 0.278 135 T C 1.148 175.421 174.700 -0.711 0.000 0.974 135 T CA 0.405 62.095 62.100 -0.683 0.000 0.893 135 T CB 1.030 69.686 68.868 -0.354 0.000 1.138 135 T HN 0.299 nan 8.240 nan 0.000 0.529 136 G N 2.460 110.891 108.800 -0.615 0.000 2.168 136 G HA2 -0.366 3.592 3.960 -0.005 0.000 0.257 136 G HA3 -0.366 3.592 3.960 -0.005 0.000 0.257 136 G C 0.369 175.226 174.900 -0.071 0.000 0.997 136 G CA 0.216 45.205 45.100 -0.184 0.000 0.708 136 G HN 0.815 nan 8.290 nan 0.000 0.520 137 N N -2.302 116.335 118.700 -0.104 0.000 2.725 137 N HA -0.220 4.517 4.740 -0.005 0.000 0.249 137 N C 1.514 177.009 175.510 -0.025 0.000 1.103 137 N CA 1.439 54.462 53.050 -0.046 0.000 0.707 137 N CB -1.124 37.354 38.487 -0.016 0.000 1.043 137 N HN 1.433 nan 8.380 nan 0.000 0.553 138 A N -0.046 122.737 122.820 -0.061 0.000 2.168 138 A HA 0.427 4.745 4.320 -0.005 0.000 0.215 138 A C 1.756 179.370 177.584 0.050 0.000 1.152 138 A CA 1.539 53.552 52.037 -0.039 0.000 0.716 138 A CB -0.466 18.418 19.000 -0.194 0.000 0.794 138 A HN 1.127 nan 8.150 nan 0.000 0.465 139 G N -0.531 108.304 108.800 0.058 0.000 2.598 139 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.244 139 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.244 139 G C 0.391 175.469 174.900 0.296 0.000 1.302 139 G CA 0.459 45.645 45.100 0.144 0.000 0.903 139 G HN 1.803 nan 8.290 nan 0.000 0.575 140 S N -0.222 115.612 115.700 0.224 0.000 2.569 140 S HA 0.438 4.906 4.470 -0.005 0.000 0.274 140 S C 0.523 175.242 174.600 0.198 0.000 1.353 140 S CA 0.694 59.011 58.200 0.195 0.000 1.023 140 S CB 0.678 63.943 63.200 0.109 0.000 0.876 140 S HN 0.824 nan 8.310 nan 0.000 0.540 141 R N 1.790 122.315 120.500 0.042 0.000 2.204 141 R HA 0.333 4.671 4.340 -0.005 0.000 0.341 141 R C 0.610 176.860 176.300 -0.083 0.000 1.035 141 R CA -0.337 55.669 56.100 -0.157 0.000 0.887 141 R CB 0.330 30.518 30.300 -0.187 0.000 1.114 141 R HN 0.643 nan 8.270 nan 0.000 0.473 142 L N 1.351 122.531 121.223 -0.072 0.000 2.131 142 L HA 0.114 4.452 4.340 -0.005 0.000 0.206 142 L C 0.895 177.733 176.870 -0.053 0.000 1.087 142 L CA 0.794 55.611 54.840 -0.038 0.000 0.767 142 L CB -0.048 41.996 42.059 -0.024 0.000 0.917 142 L HN 0.618 nan 8.230 nan 0.000 0.441 143 A N -1.203 121.573 122.820 -0.074 0.000 2.604 143 A HA 0.611 4.929 4.320 -0.005 0.000 0.295 143 A C -1.135 176.409 177.584 -0.066 0.000 1.067 143 A CA -0.535 51.468 52.037 -0.057 0.000 0.683 143 A CB 1.281 20.256 19.000 -0.041 0.000 1.281 143 A HN 0.253 nan 8.150 nan 0.000 0.407 144 c N -0.957 117.614 118.600 -0.050 0.000 3.321 144 c HA 1.056 5.623 4.570 -0.005 0.000 0.329 144 c C 0.061 174.140 174.090 -0.019 0.000 1.394 144 c CA -0.095 56.206 56.329 -0.048 0.000 1.291 144 c CB 1.216 43.669 42.510 -0.094 0.000 1.606 144 c HN 2.469 nan 8.230 nan 0.000 0.463 145 G N -0.129 108.667 108.800 -0.007 0.000 2.703 145 G HA2 0.615 4.573 3.960 -0.005 0.000 0.294 145 G HA3 0.615 4.573 3.960 -0.005 0.000 0.294 145 G C -1.666 173.237 174.900 0.005 0.000 1.451 145 G CA -0.482 44.621 45.100 0.004 0.000 0.869 145 G HN 1.250 nan 8.290 nan 0.000 0.516 146 V N 1.482 121.396 119.914 0.001 0.000 2.583 146 V HA 0.303 4.421 4.120 -0.005 0.000 0.287 146 V C 0.557 176.645 176.094 -0.011 0.000 1.051 146 V CA -0.344 61.950 62.300 -0.010 0.000 1.010 146 V CB 1.290 33.107 31.823 -0.010 0.000 0.988 146 V HN 0.546 nan 8.190 nan 0.000 0.478 147 I N 4.407 124.948 120.570 -0.047 0.000 2.379 147 I HA 0.432 4.599 4.170 -0.005 0.000 0.290 147 I C 0.961 177.038 176.117 -0.066 0.000 1.063 147 I CA 0.543 61.801 61.300 -0.071 0.000 1.351 147 I CB 0.609 38.468 38.000 -0.235 0.000 1.410 147 I HN 0.742 nan 8.210 nan 0.000 0.505 148 G N 6.452 115.243 108.800 -0.016 0.000 2.489 148 G HA2 0.676 4.633 3.960 -0.005 0.000 0.327 148 G HA3 0.676 4.633 3.960 -0.005 0.000 0.327 148 G C -0.469 174.436 174.900 0.008 0.000 1.189 148 G CA -0.846 44.248 45.100 -0.009 0.000 0.962 148 G HN 0.467 nan 8.290 nan 0.000 0.486 149 I N 1.232 121.804 120.570 0.005 0.000 2.533 149 I HA 0.337 4.505 4.170 -0.005 0.000 0.284 149 I C 0.900 177.042 176.117 0.041 0.000 1.109 149 I CA 0.051 61.362 61.300 0.019 0.000 1.412 149 I CB 1.065 39.070 38.000 0.009 0.000 1.396 149 I HN 0.484 nan 8.210 nan 0.000 0.543 150 A N 7.189 130.047 122.820 0.064 0.000 2.330 150 A HA 0.526 4.843 4.320 -0.005 0.000 0.329 150 A C -0.126 177.494 177.584 0.061 0.000 1.135 150 A CA -0.756 51.327 52.037 0.076 0.000 0.817 150 A CB 1.187 20.261 19.000 0.122 0.000 1.269 150 A HN 0.735 nan 8.150 nan 0.000 0.469 151 K N 0.000 120.432 120.400 0.054 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 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