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 1m8n_1_D DATA FIRST_RESID 2 DATA SEQUENCE GTcVNTNSQI TANSQcVKST ATNcYIDNSQ LVDTSIcTRS QYSDANVKKS DATA SEQUENCE VTTDcNIDKS QVYLTTcTGS QYNGIYIRSS TTTGTSISGP GcSISTcTIT DATA SEQUENCE RGVATPAAAc KISGcSLSAM 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.903 174.900 0.005 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 T N -1.914 112.644 114.554 0.007 0.000 3.186 3 T HA 0.280 4.630 4.350 -0.000 0.000 0.257 3 T C 0.682 175.388 174.700 0.010 0.000 1.029 3 T CA -0.162 61.943 62.100 0.009 0.000 0.916 3 T CB -0.212 68.662 68.868 0.011 0.000 1.041 3 T HN 0.787 nan 8.240 nan 0.000 0.562 4 c N 2.324 120.929 118.600 0.008 0.000 2.325 4 c HA 0.627 5.196 4.570 -0.000 0.000 0.347 4 c C 0.433 174.525 174.090 0.003 0.000 1.263 4 c CA -0.604 55.730 56.329 0.008 0.000 1.806 4 c CB -0.584 41.929 42.510 0.006 0.000 2.405 4 c HN 0.461 nan 8.230 nan 0.000 0.537 5 V N 8.174 128.091 119.914 0.004 0.000 2.313 5 V HA 0.185 4.305 4.120 -0.000 0.000 0.252 5 V C 0.466 176.558 176.094 -0.004 0.000 1.112 5 V CA 0.084 62.385 62.300 0.001 0.000 0.984 5 V CB -0.233 31.591 31.823 0.002 0.000 1.157 5 V HN 0.850 nan 8.190 nan 0.000 0.493 6 N N 3.424 122.119 118.700 -0.007 0.000 2.434 6 N HA 0.273 5.013 4.740 -0.000 0.000 0.272 6 N C -0.479 175.023 175.510 -0.013 0.000 1.040 6 N CA -0.065 52.977 53.050 -0.014 0.000 0.956 6 N CB 1.572 40.049 38.487 -0.016 0.000 1.108 6 N HN 0.522 nan 8.380 nan 0.000 0.481 7 T N 3.371 117.915 114.554 -0.017 0.000 2.963 7 T HA 0.220 4.570 4.350 -0.000 0.000 0.328 7 T C -0.219 174.471 174.700 -0.017 0.000 1.048 7 T CA -0.473 61.618 62.100 -0.014 0.000 1.033 7 T CB -0.244 68.616 68.868 -0.012 0.000 1.010 7 T HN 0.611 nan 8.240 nan 0.000 0.469 8 N N 1.739 120.431 118.700 -0.014 0.000 2.714 8 N HA -0.164 4.576 4.740 -0.000 0.000 0.253 8 N C -0.818 174.684 175.510 -0.015 0.000 1.024 8 N CA 0.720 53.764 53.050 -0.011 0.000 0.726 8 N CB -0.572 37.911 38.487 -0.008 0.000 0.908 8 N HN 0.469 nan 8.380 nan 0.000 0.542 9 S N 0.302 115.988 115.700 -0.024 0.000 2.500 9 S HA 0.401 4.871 4.470 -0.000 0.000 0.301 9 S C -0.320 174.250 174.600 -0.049 0.000 1.092 9 S CA -0.664 57.513 58.200 -0.039 0.000 1.030 9 S CB 2.082 65.245 63.200 -0.061 0.000 1.031 9 S HN 0.310 nan 8.310 nan 0.000 0.483 10 Q N 3.018 122.780 119.800 -0.062 0.000 2.377 10 Q HA 0.498 4.838 4.340 -0.000 0.000 0.249 10 Q C -1.374 174.492 176.000 -0.224 0.000 1.005 10 Q CA 0.171 55.902 55.803 -0.120 0.000 0.912 10 Q CB -0.039 28.642 28.738 -0.094 0.000 1.223 10 Q HN 0.625 nan 8.270 nan 0.000 0.459 11 I N 4.134 124.607 120.570 -0.160 0.000 2.411 11 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 11 I C 0.379 176.420 176.117 -0.127 0.000 1.012 11 I CA -0.971 60.239 61.300 -0.148 0.000 1.119 11 I CB 1.644 39.594 38.000 -0.085 0.000 1.261 11 I HN 0.658 nan 8.210 nan 0.000 0.448 12 T N 2.283 116.747 114.554 -0.150 0.000 2.855 12 T HA 0.189 4.539 4.350 -0.000 0.000 0.314 12 T C 1.310 175.976 174.700 -0.057 0.000 1.077 12 T CA 0.063 62.101 62.100 -0.103 0.000 1.095 12 T CB 1.486 70.293 68.868 -0.100 0.000 0.987 12 T HN 0.658 nan 8.240 nan 0.000 0.546 13 A N 2.219 125.016 122.820 -0.040 0.000 1.930 13 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 13 A C 2.191 179.765 177.584 -0.016 0.000 1.175 13 A CA 1.292 53.315 52.037 -0.023 0.000 0.627 13 A CB -0.858 18.132 19.000 -0.017 0.000 0.815 13 A HN 0.979 nan 8.150 nan 0.000 0.443 14 N N -0.226 118.465 118.700 -0.015 0.000 2.515 14 N HA 0.040 4.779 4.740 -0.000 0.000 0.191 14 N C 0.238 175.746 175.510 -0.003 0.000 1.182 14 N CA 0.584 53.630 53.050 -0.006 0.000 0.879 14 N CB -0.057 38.429 38.487 -0.003 0.000 0.984 14 N HN 0.257 nan 8.380 nan 0.000 0.453 15 S N -0.286 115.408 115.700 -0.010 0.000 2.767 15 S HA 0.446 4.916 4.470 -0.000 0.000 0.300 15 S C -0.856 173.748 174.600 0.006 0.000 1.123 15 S CA -0.640 57.560 58.200 0.000 0.000 0.992 15 S CB 2.072 65.261 63.200 -0.017 0.000 1.138 15 S HN 0.362 nan 8.310 nan 0.000 0.550 16 Q N 0.019 119.831 119.800 0.021 0.000 2.352 16 Q HA 0.446 4.786 4.340 -0.000 0.000 0.270 16 Q C -2.119 173.903 176.000 0.036 0.000 1.006 16 Q CA -0.437 55.379 55.803 0.021 0.000 0.880 16 Q CB 1.698 30.449 28.738 0.022 0.000 1.392 16 Q HN 0.753 nan 8.270 nan 0.000 0.401 17 c N 4.414 123.030 118.600 0.027 0.000 2.407 17 c HA 0.815 5.385 4.570 -0.000 0.000 0.328 17 c C -1.320 172.787 174.090 0.028 0.000 1.137 17 c CA -0.092 56.259 56.329 0.036 0.000 1.390 17 c CB 0.211 42.736 42.510 0.025 0.000 1.989 17 c HN 0.602 nan 8.230 nan 0.000 0.432 18 V N 7.433 127.367 119.914 0.034 0.000 2.604 18 V HA 0.608 4.728 4.120 -0.000 0.000 0.305 18 V C -0.077 176.035 176.094 0.030 0.000 1.043 18 V CA -0.730 61.586 62.300 0.028 0.000 0.888 18 V CB 1.940 33.779 31.823 0.026 0.000 0.995 18 V HN 0.834 nan 8.190 nan 0.000 0.429 19 K N 1.218 121.633 120.400 0.024 0.000 3.012 19 K HA -0.165 4.155 4.320 -0.000 0.000 0.259 19 K C 0.146 176.762 176.600 0.027 0.000 0.989 19 K CA 0.780 57.081 56.287 0.023 0.000 0.728 19 K CB -1.473 31.042 32.500 0.025 0.000 1.260 19 K HN 0.787 nan 8.250 nan 0.000 0.480 20 S N -1.085 114.632 115.700 0.028 0.000 2.685 20 S HA 0.607 5.077 4.470 -0.000 0.000 0.282 20 S C -0.406 174.209 174.600 0.025 0.000 1.159 20 S CA -0.756 57.463 58.200 0.032 0.000 0.833 20 S CB 2.392 65.622 63.200 0.050 0.000 1.151 20 S HN 0.119 nan 8.310 nan 0.000 0.485 21 T N 1.625 116.195 114.554 0.026 0.000 2.824 21 T HA 0.765 5.115 4.350 -0.000 0.000 0.282 21 T C -0.981 173.726 174.700 0.012 0.000 0.993 21 T CA -0.495 61.613 62.100 0.015 0.000 0.967 21 T CB 1.501 70.376 68.868 0.011 0.000 0.960 21 T HN 0.794 nan 8.240 nan 0.000 0.441 22 A N 2.609 125.425 122.820 -0.006 0.000 2.411 22 A HA 0.679 4.999 4.320 -0.000 0.000 0.285 22 A C -0.146 177.416 177.584 -0.038 0.000 1.129 22 A CA -0.720 51.298 52.037 -0.032 0.000 0.736 22 A CB 0.875 19.843 19.000 -0.054 0.000 1.186 22 A HN 0.662 nan 8.150 nan 0.000 0.445 23 T N 2.915 117.447 114.554 -0.038 0.000 2.770 23 T HA 0.382 4.732 4.350 -0.000 0.000 0.283 23 T C 0.126 174.801 174.700 -0.041 0.000 0.988 23 T CA -0.355 61.727 62.100 -0.031 0.000 0.957 23 T CB 0.394 69.250 68.868 -0.020 0.000 0.930 23 T HN 0.704 nan 8.240 nan 0.000 0.443 24 N N 1.081 119.760 118.700 -0.034 0.000 2.714 24 N HA -0.157 4.583 4.740 -0.000 0.000 0.253 24 N C -0.661 174.823 175.510 -0.045 0.000 1.024 24 N CA 0.385 53.418 53.050 -0.028 0.000 0.726 24 N CB -1.488 36.986 38.487 -0.023 0.000 0.908 24 N HN 0.535 nan 8.380 nan 0.000 0.542 25 c N 0.564 119.122 118.600 -0.070 0.000 2.493 25 c HA 0.454 5.024 4.570 -0.000 0.000 0.326 25 c C 0.511 174.561 174.090 -0.068 0.000 1.200 25 c CA -0.824 55.426 56.329 -0.131 0.000 1.739 25 c CB 1.069 43.419 42.510 -0.266 0.000 2.300 25 c HN 0.451 nan 8.230 nan 0.000 0.500 26 Y N 3.101 123.279 120.300 -0.203 0.000 2.721 26 Y HA 0.614 5.164 4.550 -0.000 0.000 0.328 26 Y C -0.290 175.525 175.900 -0.142 0.000 1.003 26 Y CA -0.464 57.558 58.100 -0.129 0.000 1.275 26 Y CB 0.051 38.462 38.460 -0.081 0.000 1.097 26 Y HN 0.558 nan 8.280 nan 0.000 0.514 27 I N 5.146 125.534 120.570 -0.303 0.000 2.307 27 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 27 I C -0.790 175.204 176.117 -0.205 0.000 1.021 27 I CA -0.411 60.785 61.300 -0.173 0.000 1.224 27 I CB 1.061 38.996 38.000 -0.108 0.000 1.376 27 I HN 0.506 nan 8.210 nan 0.000 0.470 28 D N 5.522 125.866 120.400 -0.093 0.000 2.391 28 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 28 D C 0.284 176.591 176.300 0.013 0.000 1.069 28 D CA -0.391 53.560 54.000 -0.081 0.000 0.831 28 D CB 0.866 41.645 40.800 -0.035 0.000 1.204 28 D HN 0.419 nan 8.370 nan 0.000 0.503 29 N N 2.084 120.785 118.700 0.000 0.000 2.699 29 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 29 N C -1.554 173.982 175.510 0.043 0.000 0.993 29 N CA 1.190 54.253 53.050 0.021 0.000 0.759 29 N CB -0.679 37.824 38.487 0.027 0.000 0.906 29 N HN 0.280 nan 8.380 nan 0.000 0.541 30 S N -0.147 115.585 115.700 0.054 0.000 2.638 30 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 30 S C -1.213 173.433 174.600 0.077 0.000 1.157 30 S CA -0.863 57.384 58.200 0.079 0.000 0.826 30 S CB 1.805 65.094 63.200 0.148 0.000 1.139 30 S HN 0.258 nan 8.310 nan 0.000 0.474 31 Q N 1.100 120.941 119.800 0.069 0.000 2.330 31 Q HA 0.644 4.984 4.340 -0.000 0.000 0.269 31 Q C -1.516 174.532 176.000 0.080 0.000 1.022 31 Q CA -0.427 55.415 55.803 0.065 0.000 0.796 31 Q CB 1.926 30.689 28.738 0.041 0.000 1.271 31 Q HN 0.431 nan 8.270 nan 0.000 0.450 32 L N 4.178 125.469 121.223 0.114 0.000 2.313 32 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 32 L C -1.129 175.795 176.870 0.089 0.000 1.028 32 L CA -0.637 54.287 54.840 0.140 0.000 0.871 32 L CB 0.874 43.071 42.059 0.230 0.000 1.242 32 L HN 0.577 nan 8.230 nan 0.000 0.434 33 V N 0.388 120.344 119.914 0.071 0.000 3.126 33 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 33 V C -0.774 175.359 176.094 0.065 0.000 1.138 33 V CA -0.881 61.455 62.300 0.061 0.000 1.034 33 V CB 1.930 33.785 31.823 0.053 0.000 1.075 33 V HN 0.633 nan 8.190 nan 0.000 0.442 34 D N 1.100 121.534 120.400 0.057 0.000 2.956 34 D HA -0.154 4.486 4.640 -0.000 0.000 0.240 34 D C 0.349 176.676 176.300 0.045 0.000 1.141 34 D CA 1.306 55.341 54.000 0.058 0.000 0.820 34 D CB -1.379 39.473 40.800 0.087 0.000 0.988 34 D HN 1.434 nan 8.370 nan 0.000 0.417 35 T N -0.694 113.881 114.554 0.035 0.000 3.704 35 T HA -0.205 4.145 4.350 -0.000 0.000 0.388 35 T C 0.211 174.925 174.700 0.025 0.000 0.763 35 T CA 1.216 63.331 62.100 0.025 0.000 2.005 35 T CB -0.732 68.145 68.868 0.016 0.000 1.752 35 T HN 0.377 nan 8.240 nan 0.000 0.747 36 S N 0.482 116.205 115.700 0.039 0.000 2.593 36 S HA 0.791 5.261 4.470 -0.000 0.000 0.297 36 S C 0.328 174.960 174.600 0.054 0.000 1.112 36 S CA -0.870 57.359 58.200 0.047 0.000 1.043 36 S CB 1.207 64.449 63.200 0.070 0.000 1.054 36 S HN 0.476 nan 8.310 nan 0.000 0.516 37 I N 1.646 122.251 120.570 0.058 0.000 2.439 37 I HA 0.319 4.489 4.170 -0.000 0.000 0.283 37 I C -0.663 175.500 176.117 0.076 0.000 1.023 37 I CA -0.405 60.926 61.300 0.051 0.000 1.100 37 I CB 1.394 39.411 38.000 0.028 0.000 1.238 37 I HN 0.520 nan 8.210 nan 0.000 0.445 38 c N 5.243 123.883 118.600 0.067 0.000 2.355 38 c HA 0.793 5.363 4.570 -0.000 0.000 0.332 38 c C 0.160 174.238 174.090 -0.019 0.000 1.255 38 c CA 0.216 56.572 56.329 0.045 0.000 1.792 38 c CB 0.769 43.249 42.510 -0.049 0.000 2.300 38 c HN 0.834 nan 8.230 nan 0.000 0.515 39 T N 5.437 119.977 114.554 -0.023 0.000 3.031 39 T HA 0.440 4.790 4.350 -0.000 0.000 0.305 39 T C -0.153 174.523 174.700 -0.041 0.000 0.985 39 T CA -0.538 61.544 62.100 -0.031 0.000 1.008 39 T CB 0.915 69.775 68.868 -0.012 0.000 1.005 39 T HN 0.809 nan 8.240 nan 0.000 0.444 40 R N 1.107 121.576 120.500 -0.052 0.000 3.387 40 R HA -0.134 4.206 4.340 -0.000 0.000 0.254 40 R C -0.411 175.856 176.300 -0.054 0.000 1.006 40 R CA 0.426 56.498 56.100 -0.047 0.000 0.677 40 R CB -1.677 28.604 30.300 -0.031 0.000 1.063 40 R HN 0.550 nan 8.270 nan 0.000 0.453 41 S N -0.210 115.431 115.700 -0.099 0.000 2.566 41 S HA 0.378 4.848 4.470 -0.000 0.000 0.298 41 S C -0.489 174.019 174.600 -0.154 0.000 1.083 41 S CA -0.847 57.301 58.200 -0.087 0.000 0.978 41 S CB 2.586 65.780 63.200 -0.010 0.000 1.073 41 S HN 0.319 nan 8.310 nan 0.000 0.491 42 Q N 1.659 121.456 119.800 -0.005 0.000 2.333 42 Q HA 0.438 4.778 4.340 -0.000 0.000 0.265 42 Q C -1.950 174.218 176.000 0.280 0.000 0.989 42 Q CA -0.560 55.291 55.803 0.080 0.000 0.842 42 Q CB 0.630 29.422 28.738 0.090 0.000 1.262 42 Q HN 0.613 nan 8.270 nan 0.000 0.451 43 Y N 1.374 121.724 120.300 0.083 0.000 2.328 43 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 43 Y C -0.209 175.732 175.900 0.068 0.000 0.966 43 Y CA -1.341 56.791 58.100 0.053 0.000 1.136 43 Y CB 2.088 40.566 38.460 0.030 0.000 1.170 43 Y HN 0.479 nan 8.280 nan 0.000 0.470 44 S N 2.931 118.762 115.700 0.219 0.000 2.596 44 S HA 0.320 4.790 4.470 -0.000 0.000 0.318 44 S C -0.478 174.186 174.600 0.105 0.000 1.097 44 S CA -0.549 57.741 58.200 0.151 0.000 1.080 44 S CB 0.184 63.464 63.200 0.133 0.000 0.991 44 S HN 0.739 nan 8.310 nan 0.000 0.471 45 D N 2.694 123.146 120.400 0.087 0.000 2.704 45 D HA -0.189 4.451 4.640 -0.000 0.000 0.232 45 D C -0.284 176.049 176.300 0.055 0.000 1.183 45 D CA 1.349 55.386 54.000 0.062 0.000 0.647 45 D CB -1.011 39.821 40.800 0.054 0.000 1.013 45 D HN 0.770 nan 8.370 nan 0.000 0.415 46 A N 0.944 123.795 122.820 0.052 0.000 2.430 46 A HA 0.747 5.067 4.320 -0.000 0.000 0.300 46 A C -0.324 177.252 177.584 -0.014 0.000 1.124 46 A CA -0.724 51.320 52.037 0.012 0.000 0.766 46 A CB 1.524 20.506 19.000 -0.031 0.000 1.328 46 A HN 0.230 nan 8.150 nan 0.000 0.424 47 N N -0.220 118.461 118.700 -0.031 0.000 2.442 47 N HA 0.539 5.279 4.740 -0.000 0.000 0.274 47 N C -1.792 173.677 175.510 -0.068 0.000 1.002 47 N CA -0.114 52.922 53.050 -0.023 0.000 0.910 47 N CB 1.665 40.165 38.487 0.022 0.000 1.244 47 N HN 0.323 nan 8.380 nan 0.000 0.492 48 V N 3.699 123.548 119.914 -0.108 0.000 2.350 48 V HA 0.429 4.549 4.120 -0.000 0.000 0.285 48 V C -0.133 175.961 176.094 -0.001 0.000 1.014 48 V CA -0.736 61.487 62.300 -0.129 0.000 0.831 48 V CB 1.068 32.680 31.823 -0.352 0.000 1.000 48 V HN 0.553 nan 8.190 nan 0.000 0.433 49 K N 3.481 123.919 120.400 0.062 0.000 2.324 49 K HA 0.482 4.802 4.320 -0.000 0.000 0.253 49 K C -0.020 176.643 176.600 0.106 0.000 0.932 49 K CA -0.810 55.555 56.287 0.131 0.000 0.799 49 K CB 1.065 33.705 32.500 0.232 0.000 1.154 49 K HN 0.534 nan 8.250 nan 0.000 0.425 50 K N 1.577 122.015 120.400 0.063 0.000 3.356 50 K HA -0.164 4.155 4.320 -0.000 0.000 0.270 50 K C -1.102 175.452 176.600 -0.077 0.000 0.901 50 K CA 0.690 56.962 56.287 -0.025 0.000 0.688 50 K CB -1.280 31.160 32.500 -0.101 0.000 1.460 50 K HN 0.580 nan 8.250 nan 0.000 0.458 51 S N -0.674 115.011 115.700 -0.024 0.000 2.627 51 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 51 S C -0.610 173.996 174.600 0.010 0.000 1.127 51 S CA -0.947 57.237 58.200 -0.026 0.000 0.863 51 S CB 2.761 65.948 63.200 -0.021 0.000 1.121 51 S HN 0.080 nan 8.310 nan 0.000 0.479 52 V N 2.061 121.982 119.914 0.012 0.000 2.483 52 V HA 0.745 4.865 4.120 -0.000 0.000 0.297 52 V C -0.334 175.785 176.094 0.041 0.000 1.027 52 V CA -0.655 61.663 62.300 0.030 0.000 0.855 52 V CB 1.420 33.250 31.823 0.012 0.000 0.995 52 V HN 1.042 nan 8.190 nan 0.000 0.424 53 T N 0.302 114.900 114.554 0.073 0.000 2.879 53 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 53 T C -0.530 174.199 174.700 0.048 0.000 0.993 53 T CA -0.556 61.584 62.100 0.066 0.000 0.975 53 T CB 1.727 70.680 68.868 0.142 0.000 0.981 53 T HN 0.505 nan 8.240 nan 0.000 0.439 54 T N 3.126 117.686 114.554 0.011 0.000 2.809 54 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 54 T C -0.592 174.098 174.700 -0.016 0.000 0.992 54 T CA -0.500 61.599 62.100 -0.002 0.000 0.957 54 T CB 0.847 69.713 68.868 -0.004 0.000 0.942 54 T HN 0.805 nan 8.240 nan 0.000 0.439 55 D N 1.034 121.422 120.400 -0.019 0.000 2.689 55 D HA -0.152 4.488 4.640 -0.000 0.000 0.237 55 D C -0.312 175.966 176.300 -0.037 0.000 1.148 55 D CA 0.567 54.551 54.000 -0.027 0.000 0.656 55 D CB -1.168 39.617 40.800 -0.024 0.000 1.050 55 D HN 0.454 nan 8.370 nan 0.000 0.426 56 c N 0.988 119.568 118.600 -0.034 0.000 2.493 56 c HA 0.455 5.025 4.570 -0.000 0.000 0.326 56 c C 0.605 174.677 174.090 -0.031 0.000 1.200 56 c CA -0.905 55.377 56.329 -0.077 0.000 1.739 56 c CB 1.889 44.315 42.510 -0.140 0.000 2.300 56 c HN 0.338 nan 8.230 nan 0.000 0.500 57 N N 2.880 121.537 118.700 -0.071 0.000 2.511 57 N HA 0.498 5.237 4.740 -0.000 0.000 0.249 57 N C -1.348 174.146 175.510 -0.026 0.000 0.971 57 N CA -0.102 52.946 53.050 -0.003 0.000 0.938 57 N CB 0.521 39.008 38.487 -0.002 0.000 1.131 57 N HN 0.629 nan 8.380 nan 0.000 0.505 58 I N 2.019 122.622 120.570 0.056 0.000 2.362 58 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 58 I C -0.298 175.878 176.117 0.099 0.000 0.994 58 I CA -0.691 60.633 61.300 0.039 0.000 1.158 58 I CB 1.636 39.602 38.000 -0.057 0.000 1.315 58 I HN 0.268 nan 8.210 nan 0.000 0.451 59 D N 7.276 127.738 120.400 0.104 0.000 2.629 59 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 59 D C -0.413 175.937 176.300 0.084 0.000 1.126 59 D CA -0.452 53.604 54.000 0.093 0.000 0.852 59 D CB 1.538 42.388 40.800 0.083 0.000 1.335 59 D HN 0.437 nan 8.370 nan 0.000 0.518 60 K N 1.354 121.796 120.400 0.071 0.000 3.278 60 K HA -0.140 4.180 4.320 -0.000 0.000 0.270 60 K C -0.668 175.971 176.600 0.065 0.000 0.955 60 K CA 0.541 56.864 56.287 0.060 0.000 0.723 60 K CB -1.183 31.349 32.500 0.053 0.000 1.382 60 K HN 0.309 nan 8.250 nan 0.000 0.461 61 S N 0.207 115.946 115.700 0.066 0.000 2.651 61 S HA 0.505 4.975 4.470 -0.000 0.000 0.279 61 S C -1.243 173.391 174.600 0.057 0.000 1.148 61 S CA -1.133 57.111 58.200 0.074 0.000 0.837 61 S CB 2.189 65.452 63.200 0.105 0.000 1.138 61 S HN 0.228 nan 8.310 nan 0.000 0.478 62 Q N 1.298 121.141 119.800 0.072 0.000 2.325 62 Q HA 0.619 4.959 4.340 -0.000 0.000 0.270 62 Q C -0.978 174.995 176.000 -0.046 0.000 1.020 62 Q CA -0.739 55.106 55.803 0.070 0.000 0.785 62 Q CB 1.818 30.689 28.738 0.221 0.000 1.259 62 Q HN 0.568 nan 8.270 nan 0.000 0.452 63 V N -0.033 119.857 119.914 -0.039 0.000 2.540 63 V HA 0.788 4.908 4.120 -0.000 0.000 0.302 63 V C -1.481 174.627 176.094 0.022 0.000 1.035 63 V CA -0.822 61.438 62.300 -0.066 0.000 0.873 63 V CB 1.411 33.247 31.823 0.021 0.000 0.992 63 V HN 0.738 nan 8.190 nan 0.000 0.428 64 Y N 4.841 125.038 120.300 -0.171 0.000 2.442 64 Y HA 0.642 5.192 4.550 -0.000 0.000 0.344 64 Y C 0.308 176.165 175.900 -0.072 0.000 0.976 64 Y CA -1.562 56.484 58.100 -0.089 0.000 1.040 64 Y CB 1.857 40.286 38.460 -0.052 0.000 1.228 64 Y HN 0.852 nan 8.280 nan 0.000 0.451 65 L N 4.248 125.077 121.223 -0.656 0.000 3.851 65 L HA -0.284 4.056 4.340 -0.000 0.000 0.438 65 L C -0.616 176.103 176.870 -0.252 0.000 1.171 65 L CA 1.241 55.750 54.840 -0.551 0.000 0.895 65 L CB -1.771 39.829 42.059 -0.765 0.000 1.800 65 L HN 0.769 nan 8.230 nan 0.000 0.960 66 T N -1.241 113.224 114.554 -0.149 0.000 2.887 66 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 66 T C 0.190 174.878 174.700 -0.020 0.000 1.021 66 T CA -0.398 61.661 62.100 -0.067 0.000 1.000 66 T CB 2.204 71.050 68.868 -0.037 0.000 1.034 66 T HN 0.010 nan 8.240 nan 0.000 0.467 67 T N 1.607 116.163 114.554 0.003 0.000 2.797 67 T HA 0.485 4.835 4.350 -0.000 0.000 0.279 67 T C -0.771 173.959 174.700 0.050 0.000 0.991 67 T CA -0.415 61.695 62.100 0.016 0.000 0.979 67 T CB 0.676 69.545 68.868 0.003 0.000 0.943 67 T HN 0.730 nan 8.240 nan 0.000 0.444 68 c N 3.986 122.608 118.600 0.036 0.000 2.340 68 c HA 0.756 5.326 4.570 -0.000 0.000 0.323 68 c C -0.201 173.878 174.090 -0.019 0.000 1.260 68 c CA -0.178 56.157 56.329 0.009 0.000 1.464 68 c CB -0.268 42.183 42.510 -0.098 0.000 2.156 68 c HN 0.928 nan 8.230 nan 0.000 0.476 69 T N 3.456 118.002 114.554 -0.013 0.000 2.840 69 T HA 0.565 4.915 4.350 -0.000 0.000 0.287 69 T C 0.500 175.186 174.700 -0.023 0.000 0.991 69 T CA 0.599 62.690 62.100 -0.015 0.000 0.964 69 T CB 1.330 70.197 68.868 -0.001 0.000 0.954 69 T HN 1.599 nan 8.240 nan 0.000 0.438 70 G N 3.078 111.858 108.800 -0.033 0.000 2.412 70 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.297 70 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.297 70 G C 0.062 174.941 174.900 -0.035 0.000 0.965 70 G CA 0.325 45.406 45.100 -0.031 0.000 1.134 70 G HN 0.747 nan 8.290 nan 0.000 0.511 71 S N -0.692 114.959 115.700 -0.083 0.000 2.632 71 S HA 0.716 5.186 4.470 -0.000 0.000 0.289 71 S C -0.348 174.159 174.600 -0.154 0.000 1.115 71 S CA -0.854 57.297 58.200 -0.081 0.000 0.889 71 S CB 2.141 65.313 63.200 -0.048 0.000 1.116 71 S HN 0.479 nan 8.310 nan 0.000 0.486 72 Q N 0.846 120.625 119.800 -0.036 0.000 2.340 72 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 72 Q C -1.814 174.322 176.000 0.226 0.000 1.031 72 Q CA -0.658 55.147 55.803 0.003 0.000 0.804 72 Q CB 1.706 30.470 28.738 0.043 0.000 1.286 72 Q HN 0.554 nan 8.270 nan 0.000 0.448 73 Y N 1.268 121.578 120.300 0.016 0.000 2.376 73 Y HA 0.419 4.969 4.550 0.000 0.000 0.340 73 Y C -0.171 175.738 175.900 0.015 0.000 0.965 73 Y CA -1.588 56.516 58.100 0.007 0.000 1.078 73 Y CB 1.642 40.095 38.460 -0.010 0.000 1.193 73 Y HN 0.524 nan 8.280 nan 0.000 0.452 74 N N 1.238 120.040 118.700 0.169 0.000 2.504 74 N HA 0.340 5.080 4.740 -0.000 0.000 0.280 74 N C 0.311 175.866 175.510 0.075 0.000 1.052 74 N CA 0.387 53.500 53.050 0.105 0.000 0.887 74 N CB 1.627 40.161 38.487 0.078 0.000 1.323 74 N HN 0.878 nan 8.380 nan 0.000 0.509 75 G N 3.251 112.094 108.800 0.071 0.000 2.273 75 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.280 75 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.280 75 G C 0.190 175.119 174.900 0.047 0.000 1.047 75 G CA 1.064 46.196 45.100 0.054 0.000 0.869 75 G HN 0.729 nan 8.290 nan 0.000 0.502 76 I N -3.200 117.396 120.570 0.044 0.000 3.067 76 I HA 0.939 5.109 4.170 -0.000 0.000 0.312 76 I C -0.668 175.477 176.117 0.048 0.000 1.073 76 I CA -2.144 59.165 61.300 0.016 0.000 1.016 76 I CB 2.229 40.181 38.000 -0.080 0.000 1.227 76 I HN 0.063 nan 8.210 nan 0.000 0.456 77 Y N 4.278 124.532 120.300 -0.077 0.000 2.350 77 Y HA 0.765 5.315 4.550 -0.000 0.000 0.338 77 Y C -1.501 174.341 175.900 -0.095 0.000 0.961 77 Y CA -0.952 57.110 58.100 -0.063 0.000 1.100 77 Y CB 1.495 39.931 38.460 -0.041 0.000 1.179 77 Y HN 0.687 nan 8.280 nan 0.000 0.454 78 I N 7.643 127.714 120.570 -0.831 0.000 2.656 78 I HA 0.604 4.774 4.170 -0.000 0.000 0.292 78 I C -1.766 173.968 176.117 -0.638 0.000 1.144 78 I CA -0.854 60.072 61.300 -0.625 0.000 1.038 78 I CB 1.524 39.228 38.000 -0.493 0.000 1.244 78 I HN 0.871 nan 8.210 nan 0.000 0.420 79 R N 3.284 123.553 120.500 -0.385 0.000 2.771 79 R HA 0.608 4.948 4.340 -0.000 0.000 0.274 79 R C -0.295 175.965 176.300 -0.067 0.000 0.987 79 R CA -0.556 55.456 56.100 -0.147 0.000 0.908 79 R CB 1.513 31.847 30.300 0.056 0.000 1.213 79 R HN 0.489 nan 8.270 nan 0.000 0.468 80 S N -0.289 115.369 115.700 -0.069 0.000 3.462 80 S HA -0.203 4.267 4.470 -0.000 0.000 0.370 80 S C -0.351 174.214 174.600 -0.058 0.000 1.028 80 S CA 1.304 59.460 58.200 -0.073 0.000 1.119 80 S CB -1.521 61.667 63.200 -0.020 0.000 0.906 80 S HN 0.670 nan 8.310 nan 0.000 0.471 81 S N -0.152 115.507 115.700 -0.068 0.000 2.715 81 S HA 0.820 5.290 4.470 -0.000 0.000 0.307 81 S C 0.048 174.634 174.600 -0.024 0.000 1.119 81 S CA -0.771 57.401 58.200 -0.048 0.000 0.937 81 S CB 2.114 65.274 63.200 -0.068 0.000 1.150 81 S HN 0.282 nan 8.310 nan 0.000 0.521 82 T N 2.048 116.599 114.554 -0.006 0.000 3.031 82 T HA 0.585 4.935 4.350 -0.000 0.000 0.305 82 T C -0.844 173.877 174.700 0.036 0.000 0.985 82 T CA -0.724 61.386 62.100 0.016 0.000 1.008 82 T CB 1.302 70.173 68.868 0.005 0.000 1.005 82 T HN 0.717 nan 8.240 nan 0.000 0.444 83 T N 0.114 114.714 114.554 0.077 0.000 2.861 83 T HA 0.782 5.132 4.350 -0.000 0.000 0.287 83 T C -0.621 174.125 174.700 0.075 0.000 1.003 83 T CA -0.758 61.399 62.100 0.095 0.000 0.977 83 T CB 1.767 70.750 68.868 0.192 0.000 0.996 83 T HN 0.368 nan 8.240 nan 0.000 0.448 84 T N 1.640 116.225 114.554 0.053 0.000 2.879 84 T HA 0.638 4.988 4.350 -0.000 0.000 0.290 84 T C 0.894 175.612 174.700 0.031 0.000 0.993 84 T CA 0.006 62.126 62.100 0.032 0.000 0.975 84 T CB 1.112 69.992 68.868 0.020 0.000 0.981 84 T HN 1.581 nan 8.240 nan 0.000 0.439 85 G N 2.907 111.720 108.800 0.022 0.000 2.356 85 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.296 85 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.296 85 G C 0.201 175.120 174.900 0.032 0.000 1.022 85 G CA 0.633 45.745 45.100 0.019 0.000 0.961 85 G HN 1.198 nan 8.290 nan 0.000 0.510 86 T N -3.145 111.441 114.554 0.054 0.000 2.906 86 T HA 0.736 5.086 4.350 -0.000 0.000 0.295 86 T C -0.326 174.431 174.700 0.094 0.000 1.061 86 T CA 0.224 62.364 62.100 0.067 0.000 1.000 86 T CB 2.329 71.241 68.868 0.073 0.000 1.103 86 T HN 1.075 nan 8.240 nan 0.000 0.486 87 S N 2.024 117.772 115.700 0.080 0.000 2.456 87 S HA 0.694 5.163 4.470 -0.000 0.000 0.316 87 S C -0.697 173.960 174.600 0.095 0.000 1.089 87 S CA -0.864 57.392 58.200 0.093 0.000 1.101 87 S CB -0.311 62.924 63.200 0.058 0.000 0.995 87 S HN 0.641 nan 8.310 nan 0.000 0.468 88 I N 4.334 124.986 120.570 0.137 0.000 2.436 88 I HA 0.493 4.663 4.170 -0.000 0.000 0.289 88 I C -0.019 176.137 176.117 0.065 0.000 1.010 88 I CA -0.469 60.873 61.300 0.070 0.000 1.098 88 I CB 2.167 40.163 38.000 -0.007 0.000 1.266 88 I HN 0.725 nan 8.210 nan 0.000 0.434 89 S N 3.263 118.984 115.700 0.035 0.000 2.794 89 S HA 0.992 5.462 4.470 -0.000 0.000 0.299 89 S C -0.358 174.254 174.600 0.019 0.000 1.179 89 S CA -0.671 57.550 58.200 0.035 0.000 0.838 89 S CB 2.098 65.322 63.200 0.040 0.000 1.206 89 S HN 1.318 nan 8.310 nan 0.000 0.523 90 G N 0.994 109.807 108.800 0.022 0.000 3.305 90 G HA2 0.197 4.157 3.960 -0.000 0.000 0.649 90 G HA3 0.197 4.157 3.960 -0.000 0.000 0.649 90 G C -2.429 172.482 174.900 0.018 0.000 1.255 90 G CA -0.405 44.705 45.100 0.016 0.000 1.137 90 G HN 0.513 nan 8.290 nan 0.000 0.535 91 P HA -0.140 nan 4.420 nan 0.000 0.220 91 P C 1.701 179.011 177.300 0.017 0.000 1.155 91 P CA 2.416 65.527 63.100 0.018 0.000 0.880 91 P CB 0.284 31.992 31.700 0.014 0.000 0.790 92 G N -2.287 106.521 108.800 0.013 0.000 3.805 92 G HA2 0.100 4.060 3.960 -0.000 0.000 0.290 92 G HA3 0.100 4.060 3.960 -0.000 0.000 0.290 92 G C -0.284 174.626 174.900 0.016 0.000 1.077 92 G CA -0.196 44.910 45.100 0.011 0.000 0.852 92 G HN 0.367 nan 8.290 nan 0.000 0.531 93 c N 0.946 119.558 118.600 0.019 0.000 2.653 93 c HA 0.657 5.227 4.570 -0.000 0.000 0.421 93 c C 0.627 174.740 174.090 0.038 0.000 1.334 93 c CA 0.015 56.352 56.329 0.014 0.000 1.885 93 c CB 0.348 42.855 42.510 -0.006 0.000 2.645 93 c HN 0.287 nan 8.230 nan 0.000 0.601 94 S N 5.671 121.396 115.700 0.042 0.000 2.736 94 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 94 S C -1.007 173.629 174.600 0.061 0.000 1.163 94 S CA -0.536 57.728 58.200 0.107 0.000 1.025 94 S CB 0.409 63.674 63.200 0.108 0.000 1.030 94 S HN 0.720 nan 8.310 nan 0.000 0.486 95 I N 3.037 123.622 120.570 0.024 0.000 2.509 95 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 95 I C -0.351 175.751 176.117 -0.025 0.000 1.020 95 I CA -0.633 60.649 61.300 -0.030 0.000 1.088 95 I CB 2.279 40.214 38.000 -0.109 0.000 1.267 95 I HN 0.559 nan 8.210 nan 0.000 0.430 96 S N 3.189 118.890 115.700 0.002 0.000 2.677 96 S HA 0.408 4.878 4.470 -0.000 0.000 0.283 96 S C -0.356 174.248 174.600 0.007 0.000 1.159 96 S CA -0.262 57.950 58.200 0.019 0.000 1.001 96 S CB 0.937 64.186 63.200 0.082 0.000 1.032 96 S HN 0.791 nan 8.310 nan 0.000 0.487 97 T N 2.113 116.664 114.554 -0.005 0.000 3.967 97 T HA -0.141 4.209 4.350 -0.000 0.000 0.366 97 T C 0.059 174.753 174.700 -0.010 0.000 0.759 97 T CA 0.913 63.010 62.100 -0.005 0.000 1.971 97 T CB -2.657 66.217 68.868 0.009 0.000 1.806 97 T HN 0.753 nan 8.240 nan 0.000 0.825 98 c N 0.820 119.408 118.600 -0.021 0.000 2.779 98 c HA 0.795 5.365 4.570 -0.000 0.000 0.314 98 c C 0.672 174.752 174.090 -0.015 0.000 1.231 98 c CA -0.798 55.521 56.329 -0.017 0.000 1.652 98 c CB 2.266 44.763 42.510 -0.022 0.000 2.198 98 c HN 0.655 nan 8.230 nan 0.000 0.483 99 T N 2.432 116.981 114.554 -0.008 0.000 2.791 99 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 99 T C -0.670 174.031 174.700 0.002 0.000 0.999 99 T CA -0.031 62.068 62.100 -0.002 0.000 0.952 99 T CB 0.279 69.146 68.868 -0.001 0.000 0.938 99 T HN 0.455 nan 8.240 nan 0.000 0.444 100 I N 2.797 123.373 120.570 0.010 0.000 2.447 100 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 100 I C -0.158 175.974 176.117 0.025 0.000 1.023 100 I CA -0.737 60.572 61.300 0.015 0.000 1.083 100 I CB 2.114 40.122 38.000 0.014 0.000 1.245 100 I HN 0.458 nan 8.210 nan 0.000 0.434 101 T N 4.946 119.512 114.554 0.019 0.000 2.807 101 T HA 0.392 4.742 4.350 -0.000 0.000 0.279 101 T C 0.191 174.903 174.700 0.020 0.000 0.993 101 T CA -0.674 61.438 62.100 0.020 0.000 0.970 101 T CB 1.272 70.148 68.868 0.014 0.000 0.950 101 T HN 0.566 nan 8.240 nan 0.000 0.441 102 R N 2.052 122.565 120.500 0.022 0.000 3.109 102 R HA -0.263 4.077 4.340 -0.000 0.000 0.241 102 R C 1.284 177.596 176.300 0.020 0.000 0.882 102 R CA 0.664 56.776 56.100 0.020 0.000 0.604 102 R CB -2.081 28.228 30.300 0.014 0.000 1.040 102 R HN 1.282 nan 8.270 nan 0.000 0.480 103 G N -1.290 107.525 108.800 0.025 0.000 2.245 103 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 103 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 103 G C 0.102 175.011 174.900 0.015 0.000 0.985 103 G CA 0.187 45.300 45.100 0.021 0.000 0.625 103 G HN 0.712 nan 8.290 nan 0.000 0.536 104 V N 0.792 120.713 119.914 0.013 0.000 2.370 104 V HA 0.840 4.960 4.120 -0.000 0.000 0.283 104 V C 0.423 176.522 176.094 0.007 0.000 1.023 104 V CA 0.103 62.409 62.300 0.009 0.000 0.857 104 V CB 1.110 32.937 31.823 0.008 0.000 0.985 104 V HN 1.572 nan 8.190 nan 0.000 0.443 105 A N 4.570 127.393 122.820 0.004 0.000 2.320 105 A HA 0.566 4.886 4.320 -0.000 0.000 0.287 105 A C 0.488 178.073 177.584 0.002 0.000 1.181 105 A CA 0.203 52.241 52.037 0.001 0.000 0.831 105 A CB 0.635 19.634 19.000 -0.003 0.000 1.102 105 A HN 1.212 nan 8.150 nan 0.000 0.513 106 T N 4.176 118.731 114.554 0.001 0.000 2.769 106 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 106 T C -2.258 172.442 174.700 0.000 0.000 0.931 106 T CA -1.154 60.947 62.100 0.001 0.000 1.139 106 T CB -0.526 68.343 68.868 0.001 0.000 0.881 106 T HN 0.443 nan 8.240 nan 0.000 0.532 107 P HA 0.360 nan 4.420 nan 0.000 0.260 107 P C -1.095 176.206 177.300 0.001 0.000 1.172 107 P CA 0.127 63.227 63.100 0.001 0.000 0.760 107 P CB 0.306 32.006 31.700 0.001 0.000 0.773 108 A N 2.741 125.562 122.820 0.001 0.000 2.589 108 A HA 0.625 4.944 4.320 -0.000 0.000 0.296 108 A C 0.804 178.389 177.584 0.002 0.000 1.062 108 A CA -0.027 52.011 52.037 0.001 0.000 0.686 108 A CB 1.066 20.066 19.000 0.001 0.000 1.282 108 A HN 0.374 nan 8.150 nan 0.000 0.404 109 A N 0.765 123.587 122.820 0.003 0.000 1.898 109 A HA 0.287 4.607 4.320 -0.000 0.000 0.216 109 A C 2.101 179.689 177.584 0.006 0.000 1.181 109 A CA 2.436 54.475 52.037 0.004 0.000 0.620 109 A CB -0.712 18.290 19.000 0.004 0.000 0.819 109 A HN 2.055 nan 8.150 nan 0.000 0.442 110 A N -1.476 121.347 122.820 0.006 0.000 2.119 110 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 110 A C 1.353 178.942 177.584 0.009 0.000 1.152 110 A CA 0.730 52.772 52.037 0.009 0.000 0.708 110 A CB -1.067 17.938 19.000 0.008 0.000 0.805 110 A HN 0.704 nan 8.150 nan 0.000 0.460 111 c N 1.283 119.886 118.600 0.005 0.000 2.624 111 c HA 0.497 5.067 4.570 -0.000 0.000 0.397 111 c C 0.320 174.413 174.090 0.005 0.000 1.331 111 c CA -0.469 55.862 56.329 0.003 0.000 1.716 111 c CB -1.448 41.061 42.510 -0.001 0.000 2.452 111 c HN 0.437 nan 8.230 nan 0.000 0.586 112 K N 6.060 126.465 120.400 0.009 0.000 2.358 112 K HA 0.730 5.050 4.320 -0.000 0.000 0.260 112 K C -1.135 175.471 176.600 0.010 0.000 0.956 112 K CA -0.390 55.904 56.287 0.012 0.000 0.834 112 K CB 0.756 33.269 32.500 0.023 0.000 1.102 112 K HN 0.789 nan 8.250 nan 0.000 0.431 113 I N 2.835 123.408 120.570 0.005 0.000 2.569 113 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 113 I C -0.848 175.271 176.117 0.004 0.000 1.088 113 I CA -0.687 60.614 61.300 0.001 0.000 1.047 113 I CB 2.195 40.191 38.000 -0.007 0.000 1.237 113 I HN 0.654 nan 8.210 nan 0.000 0.421 114 S N 2.549 118.252 115.700 0.006 0.000 2.537 114 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 114 S C 0.213 174.816 174.600 0.005 0.000 1.142 114 S CA -0.130 58.073 58.200 0.005 0.000 0.870 114 S CB 1.811 65.015 63.200 0.006 0.000 1.112 114 S HN 1.383 nan 8.310 nan 0.000 0.466 115 G N 0.435 109.237 108.800 0.003 0.000 2.225 115 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 115 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 115 G C 0.303 175.205 174.900 0.003 0.000 1.024 115 G CA 0.243 45.346 45.100 0.004 0.000 0.784 115 G HN 1.199 nan 8.290 nan 0.000 0.507 116 c N -0.418 118.182 118.600 -0.000 0.000 2.562 116 c HA 0.857 5.427 4.570 -0.000 0.000 0.332 116 c C 0.593 174.683 174.090 0.001 0.000 1.201 116 c CA -0.521 55.806 56.329 -0.003 0.000 1.803 116 c CB 2.065 44.566 42.510 -0.015 0.000 2.328 116 c HN 0.469 nan 8.230 nan 0.000 0.500 117 S N 1.524 117.226 115.700 0.004 0.000 2.640 117 S HA 0.599 5.069 4.470 -0.000 0.000 0.320 117 S C -0.817 173.790 174.600 0.012 0.000 1.097 117 S CA -0.319 57.886 58.200 0.009 0.000 1.092 117 S CB 0.319 63.527 63.200 0.013 0.000 0.988 117 S HN 0.477 nan 8.310 nan 0.000 0.470 118 L N 3.498 124.727 121.223 0.010 0.000 2.307 118 L HA 0.732 5.072 4.340 -0.000 0.000 0.284 118 L C 0.289 177.169 176.870 0.018 0.000 1.023 118 L CA -0.370 54.478 54.840 0.015 0.000 0.810 118 L CB 1.590 43.654 42.059 0.009 0.000 1.231 118 L HN 0.730 nan 8.230 nan 0.000 0.423 119 S N 1.687 117.402 115.700 0.025 0.000 2.671 119 S HA 0.867 5.337 4.470 -0.000 0.000 0.277 119 S C -0.769 173.847 174.600 0.026 0.000 1.165 119 S CA -0.771 57.442 58.200 0.022 0.000 0.822 119 S CB 1.874 65.087 63.200 0.021 0.000 1.150 119 S HN 0.672 nan 8.310 nan 0.000 0.479 120 A N 0.885 123.717 122.820 0.021 0.000 2.293 120 A HA 0.834 5.154 4.320 -0.000 0.000 0.302 120 A C -0.247 177.349 177.584 0.019 0.000 1.119 120 A CA -0.818 51.231 52.037 0.020 0.000 0.823 120 A CB 0.490 19.499 19.000 0.015 0.000 1.097 120 A HN 0.861 nan 8.150 nan 0.000 0.491 121 M N 0.000 119.611 119.600 0.018 0.000 2.572 121 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 121 M CA 0.000 55.308 55.300 0.014 0.000 0.988 121 M CB 0.000 32.609 32.600 0.015 0.000 1.302 121 M HN 0.000 nan 8.290 nan 0.000 0.411