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 1e9p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATSAVCVLSG DGPVQGTIHF EASGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPSDDERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTSTGNAGS RLAcGVIGIA DATA SEQUENCE S 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 T N -1.946 112.632 114.554 0.040 0.000 2.985 2 T HA 0.481 4.831 4.350 0.000 0.000 0.254 2 T C 0.550 175.293 174.700 0.072 0.000 1.021 2 T CA 0.796 62.926 62.100 0.050 0.000 0.957 2 T CB 0.075 68.968 68.868 0.042 0.000 1.047 2 T HN 0.891 nan 8.240 nan 0.000 0.511 3 S N 0.425 116.171 115.700 0.077 0.000 2.541 3 S HA 0.852 5.322 4.470 0.000 0.000 0.280 3 S C -0.850 173.828 174.600 0.129 0.000 1.112 3 S CA -0.683 57.586 58.200 0.115 0.000 0.925 3 S CB 1.938 65.198 63.200 0.101 0.000 1.067 3 S HN 0.763 nan 8.310 nan 0.000 0.479 4 A N 1.422 124.371 122.820 0.215 0.000 2.569 4 A HA 0.972 5.292 4.320 0.000 0.000 0.290 4 A C -1.356 176.442 177.584 0.355 0.000 1.136 4 A CA -0.863 51.296 52.037 0.203 0.000 0.710 4 A CB 1.635 20.668 19.000 0.055 0.000 1.303 4 A HN 0.903 nan 8.150 nan 0.000 0.413 5 V N -0.907 119.163 119.914 0.261 0.000 3.087 5 V HA 0.697 4.818 4.120 0.000 0.000 0.306 5 V C -1.500 174.691 176.094 0.162 0.000 1.187 5 V CA -0.301 62.114 62.300 0.192 0.000 0.999 5 V CB 1.836 33.715 31.823 0.094 0.000 1.049 5 V HN 1.699 nan 8.190 nan 0.000 0.431 6 C N 4.939 124.301 119.300 0.105 0.000 2.608 6 C HA 0.781 5.241 4.460 0.000 0.000 0.325 6 C C -0.934 174.061 174.990 0.008 0.000 1.147 6 C CA -0.317 58.759 59.018 0.097 0.000 1.359 6 C CB 0.939 28.814 27.740 0.224 0.000 1.912 6 C HN 0.822 nan 8.230 nan 0.000 0.466 7 V N 7.349 127.265 119.914 0.003 0.000 2.370 7 V HA 0.394 4.514 4.120 0.000 0.000 0.279 7 V C 0.035 176.129 176.094 -0.000 0.000 1.029 7 V CA -0.252 62.041 62.300 -0.012 0.000 0.870 7 V CB 1.313 33.130 31.823 -0.011 0.000 0.984 7 V HN 0.741 nan 8.190 nan 0.000 0.451 8 L N 4.593 125.816 121.223 0.001 0.000 2.305 8 L HA 0.590 4.931 4.340 0.000 0.000 0.281 8 L C 0.344 177.208 176.870 -0.011 0.000 1.085 8 L CA 0.378 55.219 54.840 0.002 0.000 0.813 8 L CB 1.242 43.311 42.059 0.016 0.000 1.157 8 L HN 0.627 nan 8.230 nan 0.000 0.436 9 S N 0.794 116.485 115.700 -0.015 0.000 2.588 9 S HA 0.913 5.383 4.470 0.000 0.000 0.275 9 S C -0.108 174.478 174.600 -0.023 0.000 1.130 9 S CA -0.439 57.751 58.200 -0.018 0.000 0.855 9 S CB 2.312 65.503 63.200 -0.014 0.000 1.116 9 S HN 0.844 nan 8.310 nan 0.000 0.472 10 G N 0.079 108.866 108.800 -0.021 0.000 2.731 10 G HA2 0.454 4.414 3.960 0.000 0.000 0.309 10 G HA3 0.454 4.414 3.960 0.000 0.000 0.309 10 G C -1.150 173.741 174.900 -0.015 0.000 1.273 10 G CA -0.495 44.592 45.100 -0.022 0.000 0.798 10 G HN 0.521 nan 8.290 nan 0.000 0.509 11 D N -0.250 120.143 120.400 -0.012 0.000 2.349 11 D HA 0.190 4.831 4.640 0.000 0.000 0.215 11 D C 1.403 177.700 176.300 -0.006 0.000 1.016 11 D CA 0.928 54.923 54.000 -0.007 0.000 0.870 11 D CB 0.735 41.533 40.800 -0.004 0.000 0.917 11 D HN 0.443 nan 8.370 nan 0.000 0.524 12 G N 0.940 109.735 108.800 -0.008 0.000 2.890 12 G HA2 0.319 4.279 3.960 0.000 0.000 0.189 12 G HA3 0.319 4.279 3.960 0.000 0.000 0.189 12 G C -1.626 173.267 174.900 -0.012 0.000 1.342 12 G CA -0.500 44.596 45.100 -0.007 0.000 1.026 12 G HN -0.097 nan 8.290 nan 0.000 0.579 13 P HA 0.153 nan 4.420 nan 0.000 0.251 13 P C 0.180 177.463 177.300 -0.028 0.000 1.223 13 P CA 0.001 63.090 63.100 -0.018 0.000 0.796 13 P CB 0.315 32.005 31.700 -0.016 0.000 1.068 14 V N 1.462 121.355 119.914 -0.036 0.000 2.521 14 V HA 0.091 4.211 4.120 0.000 0.000 0.286 14 V C 0.413 176.483 176.094 -0.040 0.000 1.034 14 V CA 0.493 62.763 62.300 -0.051 0.000 1.045 14 V CB 0.148 31.930 31.823 -0.068 0.000 0.974 14 V HN 0.169 nan 8.190 nan 0.000 0.480 15 Q N 2.280 122.056 119.800 -0.041 0.000 2.501 15 Q HA 0.836 5.176 4.340 0.000 0.000 0.288 15 Q C -0.200 175.780 176.000 -0.034 0.000 1.051 15 Q CA -0.598 55.187 55.803 -0.031 0.000 0.788 15 Q CB 2.838 31.562 28.738 -0.024 0.000 1.469 15 Q HN 0.955 nan 8.270 nan 0.000 0.416 16 G N -0.091 108.693 108.800 -0.026 0.000 2.387 16 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 16 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 16 G C -1.580 173.299 174.900 -0.036 0.000 1.509 16 G CA -0.497 44.584 45.100 -0.032 0.000 0.806 16 G HN 0.323 nan 8.290 nan 0.000 0.546 17 T N 1.270 115.789 114.554 -0.059 0.000 2.879 17 T HA 0.591 4.941 4.350 0.000 0.000 0.290 17 T C -0.497 174.079 174.700 -0.206 0.000 0.993 17 T CA -0.432 61.592 62.100 -0.127 0.000 0.975 17 T CB 1.135 69.932 68.868 -0.118 0.000 0.981 17 T HN 0.439 nan 8.240 nan 0.000 0.439 18 I N 3.730 124.144 120.570 -0.259 0.000 2.433 18 I HA 0.392 4.562 4.170 0.000 0.000 0.292 18 I C 0.030 175.829 176.117 -0.530 0.000 1.001 18 I CA -0.801 60.317 61.300 -0.304 0.000 1.119 18 I CB 1.554 39.467 38.000 -0.146 0.000 1.289 18 I HN 0.624 nan 8.210 nan 0.000 0.438 19 H N 5.731 124.624 119.070 -0.294 0.000 2.492 19 H HA 0.545 5.102 4.556 0.000 0.000 0.345 19 H C -1.226 173.860 175.328 -0.403 0.000 1.136 19 H CA -0.336 55.595 56.048 -0.194 0.000 1.202 19 H CB 2.100 31.817 29.762 -0.073 0.000 1.524 19 H HN 0.274 nan 8.280 nan 0.000 0.506 20 F N 0.677 120.718 119.950 0.153 0.000 2.520 20 F HA 0.312 4.839 4.527 0.000 0.000 0.322 20 F C 0.338 176.191 175.800 0.088 0.000 1.103 20 F CA -0.674 57.388 58.000 0.103 0.000 0.926 20 F CB 2.263 41.305 39.000 0.070 0.000 1.154 20 F HN 0.450 nan 8.300 nan 0.000 0.453 21 E N 1.561 121.896 120.200 0.226 0.000 2.290 21 E HA 0.717 5.067 4.350 0.000 0.000 0.274 21 E C -1.528 175.143 176.600 0.119 0.000 0.889 21 E CA -0.992 55.495 56.400 0.145 0.000 0.760 21 E CB 1.891 31.645 29.700 0.090 0.000 1.206 21 E HN 0.758 nan 8.360 nan 0.000 0.419 22 A N 2.940 125.818 122.820 0.096 0.000 2.347 22 A HA 0.450 4.770 4.320 0.000 0.000 0.287 22 A C -0.578 177.039 177.584 0.055 0.000 1.199 22 A CA -0.261 51.820 52.037 0.075 0.000 0.851 22 A CB 0.581 19.619 19.000 0.063 0.000 1.118 22 A HN 0.398 nan 8.150 nan 0.000 0.525 23 S N 2.013 117.742 115.700 0.049 0.000 2.596 23 S HA 0.652 5.122 4.470 0.000 0.000 0.318 23 S C 0.942 175.560 174.600 0.029 0.000 1.097 23 S CA 0.189 58.410 58.200 0.035 0.000 1.080 23 S CB 1.079 64.298 63.200 0.032 0.000 0.991 23 S HN 2.125 nan 8.310 nan 0.000 0.471 24 G N 3.716 112.530 108.800 0.024 0.000 2.565 24 G HA2 -0.266 3.695 3.960 0.000 0.000 0.295 24 G HA3 -0.266 3.695 3.960 0.000 0.000 0.295 24 G C -0.142 174.770 174.900 0.021 0.000 1.165 24 G CA 0.534 45.646 45.100 0.019 0.000 0.977 24 G HN 0.626 nan 8.290 nan 0.000 0.546 25 D N 1.057 121.468 120.400 0.018 0.000 2.402 25 D HA 0.371 5.011 4.640 0.000 0.000 0.216 25 D C 0.860 177.170 176.300 0.017 0.000 1.128 25 D CA 1.099 55.109 54.000 0.016 0.000 0.833 25 D CB 0.845 41.650 40.800 0.008 0.000 0.971 25 D HN 0.421 nan 8.370 nan 0.000 0.503 26 T N -0.596 113.972 114.554 0.025 0.000 2.858 26 T HA 0.529 4.879 4.350 0.000 0.000 0.285 26 T C -1.127 173.604 174.700 0.053 0.000 1.052 26 T CA -0.551 61.567 62.100 0.030 0.000 1.009 26 T CB 1.887 70.769 68.868 0.025 0.000 1.241 26 T HN -0.317 nan 8.240 nan 0.000 0.542 27 V N 2.187 122.143 119.914 0.070 0.000 2.487 27 V HA 0.568 4.688 4.120 0.000 0.000 0.298 27 V C -0.467 175.696 176.094 0.114 0.000 1.028 27 V CA -0.720 61.646 62.300 0.111 0.000 0.860 27 V CB 1.692 33.604 31.823 0.149 0.000 0.991 27 V HN 0.698 nan 8.190 nan 0.000 0.427 28 V N 5.550 125.530 119.914 0.110 0.000 2.394 28 V HA 0.462 4.582 4.120 0.000 0.000 0.282 28 V C -0.161 175.975 176.094 0.070 0.000 1.031 28 V CA -0.509 61.837 62.300 0.078 0.000 0.881 28 V CB 1.792 33.645 31.823 0.051 0.000 0.982 28 V HN 0.622 nan 8.190 nan 0.000 0.451 29 V N 4.901 124.835 119.914 0.034 0.000 2.384 29 V HA 0.722 4.842 4.120 0.000 0.000 0.287 29 V C 0.267 176.313 176.094 -0.082 0.000 1.020 29 V CA -0.256 61.993 62.300 -0.085 0.000 0.850 29 V CB 1.662 33.479 31.823 -0.009 0.000 0.987 29 V HN 1.053 nan 8.190 nan 0.000 0.436 30 T N 1.032 115.515 114.554 -0.118 0.000 2.865 30 T HA 0.998 5.348 4.350 0.000 0.000 0.294 30 T C -0.062 174.615 174.700 -0.038 0.000 1.119 30 T CA -0.174 61.894 62.100 -0.053 0.000 1.007 30 T CB 2.259 71.119 68.868 -0.013 0.000 1.225 30 T HN 1.620 nan 8.240 nan 0.000 0.515 31 G N 0.271 109.062 108.800 -0.015 0.000 2.340 31 G HA2 0.481 4.441 3.960 0.000 0.000 0.282 31 G HA3 0.481 4.441 3.960 0.000 0.000 0.282 31 G C -0.914 173.956 174.900 -0.050 0.000 1.312 31 G CA -0.110 44.993 45.100 0.006 0.000 0.942 31 G HN 2.041 nan 8.290 nan 0.000 0.495 32 S N -1.422 114.244 115.700 -0.056 0.000 2.550 32 S HA 0.808 5.278 4.470 0.000 0.000 0.270 32 S C -1.160 173.392 174.600 -0.080 0.000 1.145 32 S CA -0.784 57.370 58.200 -0.076 0.000 0.852 32 S CB 1.981 65.153 63.200 -0.047 0.000 1.119 32 S HN 1.166 nan 8.310 nan 0.000 0.465 33 I N 2.134 122.644 120.570 -0.100 0.000 2.466 33 I HA 0.551 4.721 4.170 0.000 0.000 0.289 33 I C 0.112 176.176 176.117 -0.089 0.000 1.026 33 I CA -0.447 60.795 61.300 -0.096 0.000 1.078 33 I CB 2.572 40.494 38.000 -0.130 0.000 1.249 33 I HN 0.969 nan 8.210 nan 0.000 0.429 34 T N 0.611 115.122 114.554 -0.072 0.000 2.927 34 T HA 0.699 5.049 4.350 0.000 0.000 0.286 34 T C 0.849 175.507 174.700 -0.069 0.000 1.040 34 T CA -0.119 61.943 62.100 -0.063 0.000 1.010 34 T CB 1.713 70.556 68.868 -0.042 0.000 1.177 34 T HN 1.091 nan 8.240 nan 0.000 0.546 35 G N 0.016 108.782 108.800 -0.057 0.000 2.148 35 G HA2 -0.189 3.771 3.960 0.000 0.000 0.254 35 G HA3 -0.189 3.771 3.960 0.000 0.000 0.254 35 G C -0.079 174.778 174.900 -0.071 0.000 0.981 35 G CA 0.278 45.347 45.100 -0.052 0.000 0.670 35 G HN 0.843 nan 8.290 nan 0.000 0.528 36 L N 1.291 122.449 121.223 -0.109 0.000 2.421 36 L HA 0.571 4.911 4.340 0.000 0.000 0.263 36 L C 1.501 178.350 176.870 -0.036 0.000 1.122 36 L CA -0.271 54.464 54.840 -0.175 0.000 0.804 36 L CB 1.048 42.888 42.059 -0.364 0.000 1.150 36 L HN 0.333 nan 8.230 nan 0.000 0.457 37 T N -1.700 112.896 114.554 0.070 0.000 2.913 37 T HA 0.130 4.480 4.350 0.000 0.000 0.297 37 T C 0.009 174.830 174.700 0.202 0.000 1.029 37 T CA -0.793 61.392 62.100 0.141 0.000 1.104 37 T CB 1.042 70.008 68.868 0.164 0.000 0.964 37 T HN 0.637 nan 8.240 nan 0.000 0.532 38 E N 1.003 121.268 120.200 0.109 0.000 2.467 38 E HA 0.364 4.714 4.350 0.000 0.000 0.264 38 E C 0.774 177.429 176.600 0.092 0.000 1.020 38 E CA 0.858 57.311 56.400 0.088 0.000 0.945 38 E CB -0.440 29.286 29.700 0.044 0.000 0.942 38 E HN 1.188 nan 8.360 nan 0.000 0.449 39 G N 3.180 112.022 108.800 0.069 0.000 2.422 39 G HA2 -0.139 3.821 3.960 0.000 0.000 0.607 39 G HA3 -0.139 3.821 3.960 0.000 0.000 0.607 39 G C -1.378 173.513 174.900 -0.016 0.000 1.270 39 G CA -0.378 44.722 45.100 -0.001 0.000 0.992 39 G HN 0.616 nan 8.290 nan 0.000 0.499 40 D N 0.610 120.938 120.400 -0.119 0.000 2.255 40 D HA 0.648 5.289 4.640 0.000 0.000 0.249 40 D C -0.075 176.022 176.300 -0.338 0.000 1.078 40 D CA 0.413 54.353 54.000 -0.100 0.000 0.896 40 D CB 0.978 41.748 40.800 -0.049 0.000 1.194 40 D HN 0.471 nan 8.370 nan 0.000 0.429 41 H N -0.800 118.291 119.070 0.035 0.000 2.759 41 H HA 0.505 5.062 4.556 0.001 0.000 0.354 41 H C 0.505 175.888 175.328 0.092 0.000 1.074 41 H CA -0.807 55.281 56.048 0.067 0.000 1.226 41 H CB 1.690 31.485 29.762 0.054 0.000 1.648 41 H HN 0.391 nan 8.280 nan 0.000 0.529 42 G N 1.506 110.426 108.800 0.200 0.000 2.432 42 G HA2 0.250 4.210 3.960 0.000 0.000 0.239 42 G HA3 0.250 4.210 3.960 0.000 0.000 0.239 42 G C -1.040 173.893 174.900 0.054 0.000 1.291 42 G CA 0.111 45.263 45.100 0.087 0.000 0.863 42 G HN 0.441 nan 8.290 nan 0.000 0.560 43 F N 3.550 123.275 119.950 -0.374 0.000 2.745 43 F HA 0.438 4.965 4.527 -0.000 0.000 0.343 43 F C -0.785 174.923 175.800 -0.154 0.000 1.196 43 F CA -0.961 56.920 58.000 -0.197 0.000 1.021 43 F CB 1.068 40.049 39.000 -0.031 0.000 1.297 43 F HN 0.505 nan 8.300 nan 0.000 0.486 44 H N 3.818 122.837 119.070 -0.085 0.000 2.928 44 H HA 0.553 5.109 4.556 0.000 0.000 0.371 44 H C -1.128 174.141 175.328 -0.098 0.000 1.186 44 H CA -1.029 54.938 56.048 -0.135 0.000 1.134 44 H CB 2.051 31.698 29.762 -0.193 0.000 1.824 44 H HN 0.237 nan 8.280 nan 0.000 0.554 45 V N 3.085 123.024 119.914 0.043 0.000 2.385 45 V HA 0.136 4.256 4.120 0.000 0.000 0.269 45 V C 0.605 176.775 176.094 0.126 0.000 1.043 45 V CA -0.384 61.956 62.300 0.067 0.000 0.906 45 V CB 0.034 31.892 31.823 0.058 0.000 0.995 45 V HN 0.615 nan 8.190 nan 0.000 0.467 46 H N 2.909 122.000 119.070 0.035 0.000 2.496 46 H HA 0.202 4.758 4.556 0.000 0.000 0.342 46 H C 0.705 175.983 175.328 -0.084 0.000 1.170 46 H CA -0.399 55.688 56.048 0.065 0.000 1.274 46 H CB 2.204 32.032 29.762 0.110 0.000 1.538 46 H HN 0.667 nan 8.280 nan 0.000 0.542 47 Q N 1.737 121.467 119.800 -0.117 0.000 2.050 47 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 47 Q C -0.417 175.255 176.000 -0.547 0.000 0.980 47 Q CA 1.384 56.919 55.803 -0.448 0.000 0.840 47 Q CB 0.272 28.517 28.738 -0.820 0.000 0.898 47 Q HN 0.328 nan 8.270 nan 0.000 0.424 48 F N -1.096 118.860 119.950 0.010 0.000 2.425 48 F HA 0.450 4.977 4.527 0.000 0.000 0.331 48 F C 0.916 176.695 175.800 -0.035 0.000 1.085 48 F CA -0.927 57.058 58.000 -0.025 0.000 1.028 48 F CB 1.434 40.432 39.000 -0.002 0.000 1.177 48 F HN -0.076 nan 8.300 nan 0.000 0.487 49 G N 0.959 109.844 108.800 0.141 0.000 3.943 49 G HA2 0.120 4.080 3.960 0.000 0.000 0.275 49 G HA3 0.120 4.080 3.960 0.000 0.000 0.275 49 G C -0.900 174.033 174.900 0.055 0.000 1.234 49 G CA -0.151 44.979 45.100 0.050 0.000 1.522 49 G HN 0.491 nan 8.290 nan 0.000 0.636 50 D N 0.432 120.885 120.400 0.088 0.000 2.414 50 D HA 0.203 4.843 4.640 0.000 0.000 0.232 50 D C -0.047 176.272 176.300 0.030 0.000 1.070 50 D CA -0.630 53.395 54.000 0.042 0.000 0.839 50 D CB 0.975 41.789 40.800 0.023 0.000 1.079 50 D HN -0.018 nan 8.370 nan 0.000 0.521 51 N N 1.872 120.578 118.700 0.010 0.000 2.389 51 N HA 0.014 4.755 4.740 0.000 0.000 0.260 51 N C 1.282 176.790 175.510 -0.003 0.000 1.191 51 N CA 0.052 53.104 53.050 0.003 0.000 0.885 51 N CB 0.785 39.270 38.487 -0.003 0.000 1.162 51 N HN 0.485 nan 8.380 nan 0.000 0.512 52 T N -1.942 112.609 114.554 -0.006 0.000 2.867 52 T HA -0.091 4.259 4.350 0.000 0.000 0.268 52 T C 0.870 175.565 174.700 -0.008 0.000 1.057 52 T CA 1.094 63.187 62.100 -0.011 0.000 1.136 52 T CB 0.044 68.901 68.868 -0.018 0.000 0.874 52 T HN 0.088 nan 8.240 nan 0.000 0.466 53 Q N 1.645 121.443 119.800 -0.004 0.000 2.490 53 Q HA 0.461 4.801 4.340 0.000 0.000 0.397 53 Q C 1.126 177.126 176.000 -0.000 0.000 0.937 53 Q CA 0.042 55.844 55.803 -0.001 0.000 1.108 53 Q CB 0.584 29.323 28.738 0.002 0.000 1.336 53 Q HN 0.658 nan 8.270 nan 0.000 0.410 54 G N 0.714 109.511 108.800 -0.004 0.000 2.566 54 G HA2 -0.366 3.594 3.960 0.000 0.000 0.280 54 G HA3 -0.366 3.594 3.960 0.000 0.000 0.280 54 G C 0.767 175.659 174.900 -0.013 0.000 1.225 54 G CA 0.086 45.180 45.100 -0.009 0.000 0.966 54 G HN 0.506 nan 8.290 nan 0.000 0.560 55 c N 0.488 119.071 118.600 -0.027 0.000 2.539 55 c HA 0.239 4.809 4.570 0.000 0.000 0.268 55 c C 3.030 177.102 174.090 -0.030 0.000 1.395 55 c CA 1.469 57.768 56.329 -0.050 0.000 1.757 55 c CB -1.429 41.024 42.510 -0.095 0.000 1.851 55 c HN 0.809 nan 8.230 nan 0.000 0.545 56 T N 1.761 116.315 114.554 -0.000 0.000 2.788 56 T HA -0.136 4.214 4.350 0.000 0.000 0.268 56 T C 1.891 176.625 174.700 0.058 0.000 1.044 56 T CA 2.021 64.138 62.100 0.029 0.000 1.139 56 T CB -0.291 68.593 68.868 0.027 0.000 0.867 56 T HN 0.762 nan 8.240 nan 0.000 0.454 57 S N 1.219 116.948 115.700 0.048 0.000 2.607 57 S HA 0.300 4.770 4.470 0.000 0.000 0.224 57 S C 2.036 176.722 174.600 0.144 0.000 0.969 57 S CA 0.368 58.609 58.200 0.069 0.000 0.927 57 S CB -0.280 62.935 63.200 0.024 0.000 0.772 57 S HN 0.471 nan 8.310 nan 0.000 0.533 58 A N 1.360 124.264 122.820 0.140 0.000 2.168 58 A HA 0.516 4.837 4.320 0.000 0.000 0.215 58 A C 1.539 179.317 177.584 0.323 0.000 1.152 58 A CA 0.566 52.723 52.037 0.200 0.000 0.716 58 A CB -1.183 17.861 19.000 0.075 0.000 0.794 58 A HN 1.401 nan 8.150 nan 0.000 0.465 59 G N -0.828 108.169 108.800 0.327 0.000 2.693 59 G HA2 -0.140 3.821 3.960 0.000 0.000 0.226 59 G HA3 -0.140 3.821 3.960 0.000 0.000 0.226 59 G C -2.536 172.531 174.900 0.278 0.000 1.354 59 G CA -0.254 45.047 45.100 0.335 0.000 0.873 59 G HN 0.471 nan 8.290 nan 0.000 0.562 60 P HA 0.297 nan 4.420 nan 0.000 0.302 60 P C -0.099 177.070 177.300 -0.217 0.000 1.307 60 P CA -0.456 62.595 63.100 -0.082 0.000 0.754 60 P CB 0.403 32.015 31.700 -0.147 0.000 1.298 61 H N -1.339 117.431 119.070 -0.501 0.000 2.790 61 H HA 0.066 4.622 4.556 0.000 0.000 0.358 61 H C 0.062 175.206 175.328 -0.305 0.000 1.103 61 H CA -0.662 55.077 56.048 -0.515 0.000 1.426 61 H CB 0.009 29.483 29.762 -0.481 0.000 1.424 61 H HN 0.272 nan 8.280 nan 0.000 0.599 62 F N 3.172 123.012 119.950 -0.184 0.000 2.578 62 F HA -0.003 4.524 4.527 0.000 0.000 0.381 62 F C 0.139 175.862 175.800 -0.129 0.000 1.069 62 F CA -0.432 57.464 58.000 -0.173 0.000 1.231 62 F CB -0.039 38.890 39.000 -0.118 0.000 1.086 62 F HN 0.507 nan 8.300 nan 0.000 0.564 63 N N 7.734 126.211 118.700 -0.372 0.000 2.700 63 N HA 0.288 5.028 4.740 0.000 0.000 0.242 63 N C -2.221 173.109 175.510 -0.299 0.000 1.541 63 N CA -1.276 51.571 53.050 -0.338 0.000 0.764 63 N CB 0.607 38.921 38.487 -0.289 0.000 1.319 63 N HN 0.264 nan 8.380 nan 0.000 0.518 64 P HA -0.029 nan 4.420 nan 0.000 0.223 64 P C 0.807 178.017 177.300 -0.150 0.000 1.151 64 P CA 0.694 63.621 63.100 -0.289 0.000 0.787 64 P CB 0.610 32.057 31.700 -0.423 0.000 0.788 65 L N -0.831 120.332 121.223 -0.100 0.000 2.628 65 L HA 0.154 4.494 4.340 0.000 0.000 0.229 65 L C 0.426 177.287 176.870 -0.015 0.000 1.137 65 L CA -0.055 54.770 54.840 -0.027 0.000 0.909 65 L CB -0.582 41.488 42.059 0.017 0.000 1.137 65 L HN -0.175 nan 8.230 nan 0.000 0.470 66 S N 0.569 116.255 115.700 -0.023 0.000 3.628 66 S HA -0.176 4.295 4.470 0.000 0.000 0.373 66 S C 0.249 174.871 174.600 0.036 0.000 0.968 66 S CA 0.916 59.118 58.200 0.004 0.000 1.215 66 S CB -1.292 61.905 63.200 -0.005 0.000 0.912 66 S HN 0.456 nan 8.310 nan 0.000 0.495 67 K N 0.374 120.821 120.400 0.079 0.000 2.245 67 K HA 0.502 4.822 4.320 0.000 0.000 0.234 67 K C 0.359 177.016 176.600 0.095 0.000 1.021 67 K CA -0.985 55.337 56.287 0.059 0.000 0.898 67 K CB 1.069 33.578 32.500 0.014 0.000 1.163 67 K HN 0.095 nan 8.250 nan 0.000 0.459 68 K N 0.626 121.008 120.400 -0.031 0.000 2.090 68 K HA 0.125 4.445 4.320 0.000 0.000 0.250 68 K C -0.238 176.088 176.600 -0.458 0.000 1.004 68 K CA -0.516 55.721 56.287 -0.084 0.000 0.919 68 K CB 0.536 33.007 32.500 -0.048 0.000 1.045 68 K HN 0.453 nan 8.250 nan 0.000 0.471 69 H N -0.799 117.881 119.070 -0.650 0.000 2.790 69 H HA 0.302 4.858 4.556 -0.000 0.000 0.358 69 H C 0.036 175.161 175.328 -0.339 0.000 1.103 69 H CA 1.130 56.722 56.048 -0.761 0.000 1.426 69 H CB 0.682 30.279 29.762 -0.274 0.000 1.424 69 H HN 0.660 nan 8.280 nan 0.000 0.599 70 G N 1.380 109.694 108.800 -0.810 0.000 2.706 70 G HA2 0.483 4.443 3.960 0.000 0.000 0.307 70 G HA3 0.483 4.443 3.960 0.000 0.000 0.307 70 G C -0.524 174.109 174.900 -0.445 0.000 1.307 70 G CA -0.480 44.356 45.100 -0.440 0.000 0.790 70 G HN 0.888 nan 8.290 nan 0.000 0.503 71 G N -0.837 107.841 108.800 -0.204 0.000 2.502 71 G HA2 0.575 4.535 3.960 0.000 0.000 0.305 71 G HA3 0.575 4.535 3.960 0.000 0.000 0.305 71 G C -1.022 173.825 174.900 -0.088 0.000 1.190 71 G CA -0.938 44.096 45.100 -0.110 0.000 0.933 71 G HN 0.341 nan 8.290 nan 0.000 0.503 72 P HA -0.064 nan 4.420 nan 0.000 0.219 72 P C 1.469 178.755 177.300 -0.022 0.000 1.146 72 P CA 1.078 64.170 63.100 -0.013 0.000 0.808 72 P CB 0.300 32.019 31.700 0.032 0.000 0.779 73 S N -1.015 114.671 115.700 -0.022 0.000 2.593 73 S HA 0.044 4.515 4.470 0.000 0.000 0.217 73 S C 0.622 175.201 174.600 -0.036 0.000 0.966 73 S CA 0.059 58.245 58.200 -0.023 0.000 0.914 73 S CB -0.438 62.754 63.200 -0.014 0.000 0.776 73 S HN 0.198 nan 8.310 nan 0.000 0.523 74 D N 1.547 121.915 120.400 -0.052 0.000 2.313 74 D HA 0.133 4.773 4.640 0.000 0.000 0.247 74 D C 0.751 177.014 176.300 -0.063 0.000 1.094 74 D CA -0.240 53.724 54.000 -0.060 0.000 0.925 74 D CB 0.905 41.655 40.800 -0.083 0.000 1.188 74 D HN -0.040 nan 8.370 nan 0.000 0.430 75 D N 0.182 120.549 120.400 -0.055 0.000 2.162 75 D HA -0.147 4.493 4.640 0.000 0.000 0.203 75 D C 0.214 176.476 176.300 -0.063 0.000 0.967 75 D CA 0.780 54.749 54.000 -0.053 0.000 0.840 75 D CB 0.292 41.068 40.800 -0.041 0.000 0.972 75 D HN 0.284 nan 8.370 nan 0.000 0.482 76 E N 0.410 120.566 120.200 -0.073 0.000 1.963 76 E HA 0.245 4.595 4.350 0.000 0.000 0.274 76 E C -0.598 175.915 176.600 -0.145 0.000 1.061 76 E CA -0.344 56.003 56.400 -0.089 0.000 0.847 76 E CB 0.020 29.675 29.700 -0.075 0.000 1.083 76 E HN 0.237 nan 8.360 nan 0.000 0.402 77 R N 1.933 122.339 120.500 -0.155 0.000 2.752 77 R HA 0.460 4.800 4.340 0.000 0.000 0.271 77 R C -0.825 175.377 176.300 -0.164 0.000 1.026 77 R CA -0.978 54.976 56.100 -0.244 0.000 0.901 77 R CB 0.727 30.908 30.300 -0.198 0.000 1.243 77 R HN 0.351 nan 8.270 nan 0.000 0.463 78 H N -0.435 118.573 119.070 -0.103 0.000 2.547 78 H HA 0.134 4.691 4.556 0.000 0.000 0.362 78 H C 1.051 176.316 175.328 -0.104 0.000 1.181 78 H CA -0.734 55.265 56.048 -0.082 0.000 1.376 78 H CB 1.739 31.496 29.762 -0.007 0.000 1.488 78 H HN 0.258 nan 8.280 nan 0.000 0.583 79 V N 2.098 122.003 119.914 -0.015 0.000 2.469 79 V HA -0.199 3.921 4.120 0.000 0.000 0.251 79 V C 2.250 178.373 176.094 0.048 0.000 1.064 79 V CA 2.323 64.596 62.300 -0.046 0.000 1.066 79 V CB -0.683 31.015 31.823 -0.208 0.000 0.667 79 V HN 1.065 nan 8.190 nan 0.000 0.461 80 G N -0.762 108.083 108.800 0.076 0.000 2.848 80 G HA2 -0.080 3.880 3.960 0.000 0.000 0.208 80 G HA3 -0.080 3.880 3.960 0.000 0.000 0.208 80 G C 0.203 175.105 174.900 0.004 0.000 1.152 80 G CA -0.054 45.095 45.100 0.081 0.000 0.789 80 G HN 0.449 nan 8.290 nan 0.000 0.531 81 D N 0.858 121.263 120.400 0.009 0.000 2.435 81 D HA 0.198 4.839 4.640 0.000 0.000 0.230 81 D C 0.595 176.946 176.300 0.086 0.000 1.215 81 D CA -0.285 53.718 54.000 0.004 0.000 0.947 81 D CB 1.435 42.137 40.800 -0.163 0.000 1.048 81 D HN -0.095 nan 8.370 nan 0.000 0.512 82 L N 1.403 122.740 121.223 0.190 0.000 2.653 82 L HA 0.263 4.603 4.340 0.000 0.000 0.231 82 L C 1.586 178.603 176.870 0.245 0.000 1.153 82 L CA 0.156 55.117 54.840 0.200 0.000 0.933 82 L CB -0.695 41.498 42.059 0.224 0.000 1.175 82 L HN 0.568 nan 8.230 nan 0.000 0.473 83 G N 0.117 109.064 108.800 0.246 0.000 2.498 83 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 83 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 83 G C 0.090 175.124 174.900 0.223 0.000 1.170 83 G CA -0.287 44.938 45.100 0.208 0.000 0.944 83 G HN 0.267 nan 8.290 nan 0.000 0.567 84 N N 0.022 118.814 118.700 0.154 0.000 2.292 84 N HA 0.620 5.361 4.740 0.000 0.000 0.303 84 N C -0.041 175.500 175.510 0.052 0.000 1.140 84 N CA 0.238 53.360 53.050 0.120 0.000 0.788 84 N CB 2.302 40.838 38.487 0.081 0.000 1.361 84 N HN 1.241 nan 8.380 nan 0.000 0.489 85 V N -1.418 118.499 119.914 0.006 0.000 2.732 85 V HA 0.713 4.833 4.120 0.000 0.000 0.310 85 V C 0.051 176.148 176.094 0.005 0.000 1.053 85 V CA -0.433 61.806 62.300 -0.103 0.000 0.957 85 V CB 1.589 33.216 31.823 -0.327 0.000 1.018 85 V HN 0.549 nan 8.190 nan 0.000 0.452 86 T N 3.262 117.808 114.554 -0.014 0.000 2.786 86 T HA 0.765 5.115 4.350 0.000 0.000 0.283 86 T C 0.038 174.755 174.700 0.029 0.000 0.992 86 T CA 0.058 62.176 62.100 0.030 0.000 0.954 86 T CB 1.276 70.148 68.868 0.006 0.000 0.934 86 T HN 1.316 nan 8.240 nan 0.000 0.440 87 A N 3.347 126.216 122.820 0.083 0.000 2.306 87 A HA 0.663 4.983 4.320 0.000 0.000 0.314 87 A C 0.340 177.943 177.584 0.032 0.000 1.164 87 A CA -0.861 51.200 52.037 0.041 0.000 0.822 87 A CB 0.353 19.386 19.000 0.054 0.000 1.130 87 A HN 0.867 nan 8.150 nan 0.000 0.496 88 D N 1.844 122.248 120.400 0.008 0.000 2.425 88 D HA 0.418 5.058 4.640 0.000 0.000 0.274 88 D C 1.294 177.601 176.300 0.012 0.000 1.242 88 D CA 0.243 54.247 54.000 0.007 0.000 1.060 88 D CB 0.121 40.919 40.800 -0.003 0.000 1.112 88 D HN 0.449 nan 8.370 nan 0.000 0.561 89 K N -0.631 119.774 120.400 0.008 0.000 2.283 89 K HA -0.097 4.223 4.320 0.000 0.000 0.202 89 K C 1.687 178.291 176.600 0.006 0.000 1.048 89 K CA 1.569 57.862 56.287 0.009 0.000 0.948 89 K CB -1.350 31.153 32.500 0.006 0.000 0.742 89 K HN 0.599 nan 8.250 nan 0.000 0.458 90 N N -1.143 117.557 118.700 0.001 0.000 2.336 90 N HA 0.245 4.985 4.740 0.000 0.000 0.189 90 N C 0.931 176.436 175.510 -0.008 0.000 1.113 90 N CA 0.431 53.479 53.050 -0.004 0.000 0.858 90 N CB 0.717 39.200 38.487 -0.007 0.000 0.970 90 N HN 0.545 nan 8.380 nan 0.000 0.471 91 G N 0.105 108.902 108.800 -0.006 0.000 2.141 91 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 91 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 91 G C -0.180 174.697 174.900 -0.038 0.000 0.982 91 G CA -0.100 44.990 45.100 -0.017 0.000 0.662 91 G HN 0.146 nan 8.290 nan 0.000 0.527 92 V N 0.655 120.550 119.914 -0.032 0.000 2.394 92 V HA 0.787 4.908 4.120 0.000 0.000 0.282 92 V C 0.588 176.652 176.094 -0.050 0.000 1.031 92 V CA -0.128 62.145 62.300 -0.044 0.000 0.881 92 V CB 1.567 33.369 31.823 -0.034 0.000 0.982 92 V HN 1.178 nan 8.190 nan 0.000 0.451 93 A N 6.384 129.158 122.820 -0.077 0.000 2.318 93 A HA 0.803 5.123 4.320 0.000 0.000 0.317 93 A C -0.685 176.834 177.584 -0.109 0.000 1.159 93 A CA -0.547 51.435 52.037 -0.092 0.000 0.799 93 A CB 0.611 19.534 19.000 -0.128 0.000 1.194 93 A HN 0.606 nan 8.150 nan 0.000 0.479 94 I N 3.324 123.838 120.570 -0.093 0.000 2.331 94 I HA 0.269 4.440 4.170 0.000 0.000 0.292 94 I C -0.036 176.006 176.117 -0.126 0.000 0.998 94 I CA -0.430 60.815 61.300 -0.092 0.000 1.267 94 I CB 1.160 39.125 38.000 -0.059 0.000 1.386 94 I HN 0.293 nan 8.210 nan 0.000 0.476 95 V N 5.856 125.681 119.914 -0.149 0.000 2.439 95 V HA 0.375 4.495 4.120 0.000 0.000 0.282 95 V C -0.218 175.818 176.094 -0.098 0.000 1.039 95 V CA -0.290 61.901 62.300 -0.183 0.000 0.913 95 V CB 1.701 33.367 31.823 -0.261 0.000 0.983 95 V HN 0.713 nan 8.190 nan 0.000 0.460 96 D N 4.509 124.867 120.400 -0.069 0.000 2.411 96 D HA 0.426 5.066 4.640 0.000 0.000 0.239 96 D C -1.044 175.252 176.300 -0.006 0.000 1.307 96 D CA -0.104 53.877 54.000 -0.032 0.000 0.930 96 D CB 0.550 41.333 40.800 -0.029 0.000 1.395 96 D HN 0.411 nan 8.370 nan 0.000 0.536 97 I N 1.623 122.203 120.570 0.016 0.000 2.608 97 I HA 0.526 4.696 4.170 0.000 0.000 0.295 97 I C -0.462 175.688 176.117 0.056 0.000 1.049 97 I CA -1.216 60.114 61.300 0.050 0.000 1.063 97 I CB 2.540 40.603 38.000 0.105 0.000 1.248 97 I HN -0.040 nan 8.210 nan 0.000 0.424 98 V N 3.469 123.415 119.914 0.053 0.000 2.540 98 V HA 0.425 4.545 4.120 0.000 0.000 0.302 98 V C -1.098 175.030 176.094 0.057 0.000 1.035 98 V CA -0.431 61.901 62.300 0.053 0.000 0.873 98 V CB 1.998 33.842 31.823 0.034 0.000 0.992 98 V HN 0.724 nan 8.190 nan 0.000 0.428 99 D N 4.749 125.189 120.400 0.067 0.000 2.780 99 D HA 0.596 5.236 4.640 0.000 0.000 0.242 99 D C -2.017 174.300 176.300 0.027 0.000 1.135 99 D CA -1.482 52.550 54.000 0.054 0.000 0.859 99 D CB 3.323 44.174 40.800 0.085 0.000 1.530 99 D HN 0.302 nan 8.370 nan 0.000 0.493 100 P HA 0.135 nan 4.420 nan 0.000 0.261 100 P C 0.757 178.004 177.300 -0.089 0.000 1.268 100 P CA 0.176 63.254 63.100 -0.037 0.000 0.833 100 P CB 0.703 32.377 31.700 -0.042 0.000 1.231 101 L N -0.365 120.809 121.223 -0.081 0.000 2.425 101 L HA 0.234 4.575 4.340 0.000 0.000 0.215 101 L C 1.620 178.433 176.870 -0.095 0.000 1.065 101 L CA -0.066 54.674 54.840 -0.167 0.000 0.842 101 L CB -0.113 41.869 42.059 -0.128 0.000 1.033 101 L HN -0.124 nan 8.230 nan 0.000 0.474 102 I N -2.861 117.729 120.570 0.033 0.000 2.945 102 I HA 0.351 4.521 4.170 0.000 0.000 0.292 102 I C 0.221 176.404 176.117 0.109 0.000 1.093 102 I CA 0.056 61.433 61.300 0.128 0.000 1.336 102 I CB 1.312 39.398 38.000 0.142 0.000 1.435 102 I HN -0.118 nan 8.210 nan 0.000 0.593 103 S N 2.408 118.197 115.700 0.148 0.000 2.671 103 S HA 0.593 5.063 4.470 0.000 0.000 0.277 103 S C -0.093 174.543 174.600 0.061 0.000 1.165 103 S CA -0.887 57.380 58.200 0.112 0.000 0.822 103 S CB 1.674 64.971 63.200 0.162 0.000 1.150 103 S HN 0.712 nan 8.310 nan 0.000 0.479 104 L N 1.417 122.667 121.223 0.045 0.000 2.808 104 L HA 0.462 4.802 4.340 0.000 0.000 0.246 104 L C 0.295 177.172 176.870 0.011 0.000 1.153 104 L CA 0.052 54.894 54.840 0.003 0.000 0.956 104 L CB 0.906 42.973 42.059 0.014 0.000 1.270 104 L HN 0.467 nan 8.230 nan 0.000 0.528 105 S N -0.689 115.035 115.700 0.040 0.000 2.537 105 S HA 0.723 5.193 4.470 0.000 0.000 0.271 105 S C -0.231 174.405 174.600 0.061 0.000 1.148 105 S CA 0.241 58.463 58.200 0.037 0.000 0.868 105 S CB 1.722 64.944 63.200 0.036 0.000 1.115 105 S HN 0.475 nan 8.310 nan 0.000 0.461 106 G N 3.160 111.985 108.800 0.041 0.000 2.615 106 G HA2 -0.152 3.809 3.960 0.000 0.000 0.218 106 G HA3 -0.152 3.809 3.960 0.000 0.000 0.218 106 G C 0.358 175.273 174.900 0.025 0.000 1.339 106 G CA 0.337 45.463 45.100 0.044 0.000 0.884 106 G HN 0.691 nan 8.290 nan 0.000 0.559 107 E N -0.852 119.330 120.200 -0.030 0.000 2.160 107 E HA -0.115 4.235 4.350 0.000 0.000 0.195 107 E C 1.674 178.139 176.600 -0.225 0.000 0.991 107 E CA 1.671 57.960 56.400 -0.185 0.000 0.810 107 E CB -0.078 29.399 29.700 -0.372 0.000 0.742 107 E HN 0.527 nan 8.360 nan 0.000 0.466 108 Y N 0.021 120.397 120.300 0.128 0.000 2.493 108 Y HA 0.146 4.696 4.550 0.000 0.000 0.275 108 Y C 0.933 176.972 175.900 0.232 0.000 1.183 108 Y CA -0.233 57.993 58.100 0.210 0.000 1.258 108 Y CB 0.393 38.914 38.460 0.101 0.000 1.108 108 Y HN -0.195 nan 8.280 nan 0.000 0.521 109 S N 1.510 117.324 115.700 0.189 0.000 2.549 109 S HA 0.068 4.539 4.470 0.000 0.000 0.286 109 S C 1.195 175.734 174.600 -0.101 0.000 1.314 109 S CA -0.301 57.926 58.200 0.046 0.000 1.062 109 S CB 0.129 63.320 63.200 -0.015 0.000 0.865 109 S HN 0.517 nan 8.310 nan 0.000 0.498 110 I N 3.081 123.558 120.570 -0.156 0.000 3.956 110 I HA 0.377 4.547 4.170 0.000 0.000 0.333 110 I C -0.166 175.759 176.117 -0.319 0.000 1.302 110 I CA -0.564 60.546 61.300 -0.317 0.000 1.122 110 I CB 0.040 37.873 38.000 -0.279 0.000 1.013 110 I HN 0.368 nan 8.210 nan 0.000 0.405 111 I N 3.795 124.222 120.570 -0.237 0.000 2.683 111 I HA 0.098 4.268 4.170 0.000 0.000 0.286 111 I C 1.546 177.560 176.117 -0.172 0.000 1.175 111 I CA 1.389 62.574 61.300 -0.191 0.000 1.429 111 I CB -0.297 37.631 38.000 -0.119 0.000 1.371 111 I HN 0.616 nan 8.210 nan 0.000 0.569 112 G N 6.044 114.758 108.800 -0.143 0.000 2.157 112 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 112 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 112 G C 0.586 175.412 174.900 -0.123 0.000 0.979 112 G CA -0.113 44.924 45.100 -0.106 0.000 0.650 112 G HN 0.599 nan 8.290 nan 0.000 0.529 113 R N -0.708 119.678 120.500 -0.189 0.000 2.867 113 R HA 0.734 5.074 4.340 0.000 0.000 0.227 113 R C -0.517 175.712 176.300 -0.118 0.000 1.372 113 R CA -0.329 55.656 56.100 -0.193 0.000 1.083 113 R CB 0.681 30.760 30.300 -0.368 0.000 1.596 113 R HN 0.114 nan 8.270 nan 0.000 0.522 114 T N 1.277 115.789 114.554 -0.070 0.000 2.824 114 T HA 0.332 4.682 4.350 0.000 0.000 0.282 114 T C -0.763 173.927 174.700 -0.017 0.000 0.993 114 T CA -0.580 61.503 62.100 -0.028 0.000 0.967 114 T CB 1.374 70.243 68.868 0.002 0.000 0.960 114 T HN 0.210 nan 8.240 nan 0.000 0.441 115 M N 4.165 123.749 119.600 -0.027 0.000 2.233 115 M HA 0.555 5.035 4.480 0.000 0.000 0.355 115 M C -1.203 175.048 176.300 -0.082 0.000 1.191 115 M CA -0.423 54.843 55.300 -0.057 0.000 1.101 115 M CB 0.650 33.252 32.600 0.003 0.000 1.592 115 M HN 0.357 nan 8.290 nan 0.000 0.461 116 V N 5.075 124.915 119.914 -0.124 0.000 2.656 116 V HA 0.661 4.781 4.120 0.000 0.000 0.307 116 V C -1.175 174.838 176.094 -0.136 0.000 1.051 116 V CA -0.948 61.233 62.300 -0.198 0.000 0.893 116 V CB 1.998 33.558 31.823 -0.438 0.000 0.999 116 V HN 0.642 nan 8.190 nan 0.000 0.426 117 V N 4.539 124.400 119.914 -0.088 0.000 2.459 117 V HA 0.592 4.713 4.120 0.000 0.000 0.295 117 V C -0.499 175.554 176.094 -0.069 0.000 1.029 117 V CA -0.224 62.111 62.300 0.057 0.000 0.874 117 V CB 1.420 33.325 31.823 0.136 0.000 0.985 117 V HN 0.914 nan 8.190 nan 0.000 0.438 118 H N 3.904 123.051 119.070 0.129 0.000 2.544 118 H HA 0.320 4.876 4.556 0.001 0.000 0.342 118 H C 0.700 176.167 175.328 0.232 0.000 1.185 118 H CA 0.291 56.429 56.048 0.149 0.000 1.264 118 H CB 1.922 31.780 29.762 0.160 0.000 1.607 118 H HN 0.868 nan 8.280 nan 0.000 0.550 119 E N 0.841 121.244 120.200 0.338 0.000 2.106 119 E HA -0.033 4.317 4.350 0.000 0.000 0.192 119 E C -0.143 176.590 176.600 0.223 0.000 0.984 119 E CA 0.959 57.529 56.400 0.285 0.000 0.806 119 E CB 0.421 30.226 29.700 0.174 0.000 0.750 119 E HN 0.239 nan 8.360 nan 0.000 0.458 120 K N 0.916 121.397 120.400 0.136 0.000 2.306 120 K HA 0.412 4.733 4.320 0.000 0.000 0.236 120 K C -2.669 173.917 176.600 -0.024 0.000 1.013 120 K CA -2.702 53.584 56.287 -0.001 0.000 0.857 120 K CB 1.472 33.982 32.500 0.017 0.000 1.214 120 K HN -0.115 nan 8.250 nan 0.000 0.449 121 P HA -0.045 nan 4.420 nan 0.000 0.269 121 P C -0.739 176.586 177.300 0.043 0.000 1.209 121 P CA 0.089 63.171 63.100 -0.031 0.000 0.776 121 P CB 0.410 32.086 31.700 -0.040 0.000 0.876 122 D N 1.816 122.276 120.400 0.100 0.000 2.264 122 D HA 0.020 4.660 4.640 0.000 0.000 0.250 122 D C 0.345 176.728 176.300 0.138 0.000 1.113 122 D CA -0.271 53.834 54.000 0.175 0.000 0.871 122 D CB 0.608 41.604 40.800 0.328 0.000 1.167 122 D HN 0.317 nan 8.370 nan 0.000 0.447 123 D N 3.695 124.167 120.400 0.119 0.000 2.328 123 D HA -0.066 4.574 4.640 0.000 0.000 0.226 123 D C 0.887 177.249 176.300 0.103 0.000 1.066 123 D CA -0.268 53.783 54.000 0.086 0.000 0.861 123 D CB -0.161 40.671 40.800 0.053 0.000 0.912 123 D HN 0.260 nan 8.370 nan 0.000 0.521 124 L N -0.273 121.050 121.223 0.166 0.000 4.040 124 L HA -0.170 4.171 4.340 0.000 0.000 0.410 124 L C 1.445 178.357 176.870 0.071 0.000 1.187 124 L CA 0.975 55.873 54.840 0.097 0.000 0.956 124 L CB -2.506 39.577 42.059 0.040 0.000 2.022 124 L HN 0.559 nan 8.230 nan 0.000 0.897 125 G N -0.695 108.217 108.800 0.187 0.000 2.148 125 G HA2 -0.379 3.582 3.960 0.000 0.000 0.254 125 G HA3 -0.379 3.582 3.960 0.000 0.000 0.254 125 G C 0.966 175.895 174.900 0.049 0.000 0.981 125 G CA 0.580 45.757 45.100 0.128 0.000 0.670 125 G HN 0.501 nan 8.290 nan 0.000 0.528 126 R N -0.080 120.445 120.500 0.043 0.000 2.546 126 R HA 0.333 4.674 4.340 0.000 0.000 0.320 126 R C 2.308 178.619 176.300 0.019 0.000 1.021 126 R CA 0.450 56.563 56.100 0.021 0.000 1.088 126 R CB 0.336 30.645 30.300 0.015 0.000 1.278 126 R HN 0.271 nan 8.270 nan 0.000 0.557 127 G N -0.108 108.706 108.800 0.024 0.000 2.572 127 G HA2 0.036 3.996 3.960 0.000 0.000 0.216 127 G HA3 0.036 3.996 3.960 0.000 0.000 0.216 127 G C 1.075 175.980 174.900 0.008 0.000 1.133 127 G CA 0.635 45.744 45.100 0.015 0.000 0.791 127 G HN 0.429 nan 8.290 nan 0.000 0.538 128 G N -0.134 108.670 108.800 0.007 0.000 2.176 128 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 128 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 128 G C 0.230 175.131 174.900 0.001 0.000 0.979 128 G CA 0.482 45.584 45.100 0.003 0.000 0.641 128 G HN 0.995 nan 8.290 nan 0.000 0.530 129 N N -0.384 118.316 118.700 0.000 0.000 2.531 129 N HA 0.500 5.240 4.740 0.000 0.000 0.290 129 N C 0.794 176.301 175.510 -0.005 0.000 1.257 129 N CA -0.417 52.631 53.050 -0.003 0.000 0.863 129 N CB 0.822 39.307 38.487 -0.004 0.000 1.320 129 N HN 0.139 nan 8.380 nan 0.000 0.538 130 E N -0.459 119.737 120.200 -0.007 0.000 2.110 130 E HA -0.260 4.090 4.350 0.000 0.000 0.193 130 E C 0.856 177.445 176.600 -0.017 0.000 0.988 130 E CA 1.081 57.476 56.400 -0.008 0.000 0.804 130 E CB 0.076 29.772 29.700 -0.007 0.000 0.745 130 E HN 0.664 nan 8.360 nan 0.000 0.458 131 E N 0.360 120.546 120.200 -0.024 0.000 2.160 131 E HA -0.173 4.177 4.350 0.000 0.000 0.195 131 E C 1.911 178.473 176.600 -0.064 0.000 0.991 131 E CA 1.311 57.685 56.400 -0.044 0.000 0.810 131 E CB -0.386 29.291 29.700 -0.037 0.000 0.742 131 E HN 0.141 nan 8.360 nan 0.000 0.466 132 S N -1.053 114.625 115.700 -0.036 0.000 2.382 132 S HA -0.165 4.305 4.470 0.000 0.000 0.228 132 S C 1.966 176.564 174.600 -0.003 0.000 1.027 132 S CA 1.950 60.137 58.200 -0.022 0.000 0.991 132 S CB -0.684 62.522 63.200 0.010 0.000 0.823 132 S HN 0.608 nan 8.310 nan 0.000 0.469 133 T N -1.917 112.637 114.554 0.001 0.000 3.118 133 T HA 0.197 4.547 4.350 0.000 0.000 0.260 133 T C 1.584 176.308 174.700 0.040 0.000 1.139 133 T CA 1.144 63.260 62.100 0.026 0.000 1.085 133 T CB -0.062 68.814 68.868 0.013 0.000 0.934 133 T HN 0.278 nan 8.240 nan 0.000 0.518 134 S N 1.191 116.873 115.700 -0.031 0.000 2.620 134 S HA 0.126 4.597 4.470 0.000 0.000 0.234 134 S C 1.981 176.415 174.600 -0.277 0.000 1.064 134 S CA 0.648 58.817 58.200 -0.051 0.000 0.920 134 S CB 0.354 63.498 63.200 -0.094 0.000 0.826 134 S HN 0.808 nan 8.310 nan 0.000 0.557 135 T N -2.115 112.174 114.554 -0.441 0.000 3.058 135 T HA 0.451 4.801 4.350 0.000 0.000 0.278 135 T C 1.236 175.507 174.700 -0.715 0.000 0.974 135 T CA 0.731 62.446 62.100 -0.641 0.000 0.893 135 T CB 0.559 69.222 68.868 -0.341 0.000 1.138 135 T HN 0.599 nan 8.240 nan 0.000 0.529 136 G N 2.741 111.166 108.800 -0.625 0.000 2.168 136 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 136 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 136 G C 0.389 175.249 174.900 -0.067 0.000 0.997 136 G CA 0.117 45.107 45.100 -0.184 0.000 0.708 136 G HN 0.661 nan 8.290 nan 0.000 0.520 137 N N -2.307 116.333 118.700 -0.099 0.000 2.725 137 N HA -0.272 4.468 4.740 0.000 0.000 0.249 137 N C 1.415 176.905 175.510 -0.033 0.000 1.103 137 N CA 1.449 54.469 53.050 -0.050 0.000 0.707 137 N CB -1.309 37.167 38.487 -0.018 0.000 1.043 137 N HN 1.515 nan 8.380 nan 0.000 0.553 138 A N -0.159 122.618 122.820 -0.073 0.000 2.169 138 A HA 0.429 4.749 4.320 0.000 0.000 0.212 138 A C 1.565 179.146 177.584 -0.004 0.000 1.153 138 A CA 1.699 53.700 52.037 -0.059 0.000 0.756 138 A CB -0.114 18.793 19.000 -0.155 0.000 0.813 138 A HN 1.163 nan 8.150 nan 0.000 0.471 139 G N -0.346 108.458 108.800 0.007 0.000 2.598 139 G HA2 -0.111 3.849 3.960 0.000 0.000 0.244 139 G HA3 -0.111 3.849 3.960 0.000 0.000 0.244 139 G C 0.379 175.426 174.900 0.245 0.000 1.302 139 G CA 0.323 45.485 45.100 0.102 0.000 0.903 139 G HN 1.753 nan 8.290 nan 0.000 0.575 140 S N -0.247 115.574 115.700 0.202 0.000 2.584 140 S HA 0.510 4.981 4.470 0.000 0.000 0.270 140 S C 0.489 175.221 174.600 0.221 0.000 1.346 140 S CA 0.462 58.775 58.200 0.188 0.000 1.018 140 S CB 0.845 64.108 63.200 0.106 0.000 0.899 140 S HN 0.819 nan 8.310 nan 0.000 0.542 141 R N 1.702 122.250 120.500 0.080 0.000 2.205 141 R HA 0.334 4.674 4.340 0.000 0.000 0.342 141 R C 0.555 176.819 176.300 -0.061 0.000 1.058 141 R CA -0.321 55.718 56.100 -0.101 0.000 0.904 141 R CB 0.313 30.514 30.300 -0.166 0.000 1.089 141 R HN 0.641 nan 8.270 nan 0.000 0.471 142 L N 1.380 122.572 121.223 -0.051 0.000 2.131 142 L HA 0.127 4.467 4.340 0.000 0.000 0.206 142 L C 0.897 177.740 176.870 -0.046 0.000 1.087 142 L CA 0.766 55.591 54.840 -0.026 0.000 0.767 142 L CB -0.025 42.026 42.059 -0.013 0.000 0.917 142 L HN 0.632 nan 8.230 nan 0.000 0.441 143 A N -1.261 121.518 122.820 -0.068 0.000 2.612 143 A HA 0.632 4.953 4.320 0.000 0.000 0.293 143 A C -1.216 176.325 177.584 -0.072 0.000 1.075 143 A CA -0.461 51.544 52.037 -0.055 0.000 0.680 143 A CB 1.339 20.317 19.000 -0.037 0.000 1.279 143 A HN 0.245 nan 8.150 nan 0.000 0.411 144 c N -1.218 117.350 118.600 -0.054 0.000 3.306 144 c HA 1.041 5.611 4.570 0.000 0.000 0.335 144 c C 0.025 174.098 174.090 -0.028 0.000 1.382 144 c CA -0.070 56.224 56.329 -0.058 0.000 1.254 144 c CB 1.187 43.639 42.510 -0.097 0.000 1.555 144 c HN 2.500 nan 8.230 nan 0.000 0.463 145 G N -0.130 108.659 108.800 -0.018 0.000 2.673 145 G HA2 0.631 4.591 3.960 0.000 0.000 0.292 145 G HA3 0.631 4.591 3.960 0.000 0.000 0.292 145 G C -1.646 173.250 174.900 -0.006 0.000 1.450 145 G CA -0.488 44.609 45.100 -0.006 0.000 0.837 145 G HN 1.295 nan 8.290 nan 0.000 0.505 146 V N 1.198 121.107 119.914 -0.008 0.000 2.583 146 V HA 0.316 4.437 4.120 0.000 0.000 0.287 146 V C 0.524 176.603 176.094 -0.024 0.000 1.051 146 V CA -0.341 61.947 62.300 -0.021 0.000 1.010 146 V CB 1.313 33.125 31.823 -0.018 0.000 0.988 146 V HN 0.539 nan 8.190 nan 0.000 0.478 147 I N 4.178 124.710 120.570 -0.063 0.000 2.396 147 I HA 0.476 4.646 4.170 0.000 0.000 0.289 147 I C 0.918 176.987 176.117 -0.080 0.000 1.056 147 I CA 0.546 61.791 61.300 -0.091 0.000 1.365 147 I CB 0.714 38.555 38.000 -0.265 0.000 1.407 147 I HN 0.750 nan 8.210 nan 0.000 0.509 148 G N 6.370 115.155 108.800 -0.026 0.000 2.537 148 G HA2 0.684 4.645 3.960 0.000 0.000 0.308 148 G HA3 0.684 4.645 3.960 0.000 0.000 0.308 148 G C -0.542 174.361 174.900 0.005 0.000 1.237 148 G CA -0.844 44.247 45.100 -0.016 0.000 0.968 148 G HN 0.450 nan 8.290 nan 0.000 0.481 149 I N 1.060 121.632 120.570 0.004 0.000 2.556 149 I HA 0.367 4.537 4.170 0.000 0.000 0.284 149 I C 0.864 177.006 176.117 0.042 0.000 1.114 149 I CA 0.053 61.365 61.300 0.020 0.000 1.418 149 I CB 1.191 39.196 38.000 0.009 0.000 1.394 149 I HN 0.505 nan 8.210 nan 0.000 0.552 150 A N 4.546 127.404 122.820 0.064 0.000 2.350 150 A HA 0.843 5.163 4.320 0.000 0.000 0.318 150 A C 0.126 177.746 177.584 0.061 0.000 1.132 150 A CA -0.241 51.842 52.037 0.077 0.000 0.811 150 A CB 1.029 20.104 19.000 0.125 0.000 1.313 150 A HN 0.800 nan 8.150 nan 0.000 0.454 151 S N 0.000 115.733 115.700 0.054 0.000 2.498 151 S HA 0.000 4.470 4.470 0.000 0.000 0.327 151 S CA 0.000 58.224 58.200 0.040 0.000 1.107 151 S CB 0.000 63.220 63.200 0.033 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517