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 2j00_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 R N 2.838 123.358 120.500 0.034 0.000 2.413 3 R HA 0.123 4.463 4.340 -0.000 0.000 0.333 3 R C 0.614 176.939 176.300 0.042 0.000 1.074 3 R CA -0.208 55.915 56.100 0.039 0.000 0.982 3 R CB -0.015 30.304 30.300 0.033 0.000 0.981 3 R HN 0.641 nan 8.270 nan 0.000 0.452 4 I N 1.048 121.649 120.570 0.052 0.000 2.339 4 I HA -0.018 4.152 4.170 -0.000 0.000 0.245 4 I C 1.268 177.422 176.117 0.062 0.000 1.096 4 I CA 1.042 62.376 61.300 0.057 0.000 1.408 4 I CB -0.803 37.238 38.000 0.068 0.000 1.092 4 I HN 0.453 nan 8.210 nan 0.000 0.423 5 A N -0.478 122.385 122.820 0.071 0.000 2.387 5 A HA 0.657 4.977 4.320 -0.000 0.000 0.303 5 A C 1.126 178.748 177.584 0.063 0.000 1.145 5 A CA 0.030 52.112 52.037 0.075 0.000 0.801 5 A CB 0.524 19.585 19.000 0.102 0.000 1.342 5 A HN 0.387 nan 8.150 nan 0.000 0.440 6 G N -0.522 108.313 108.800 0.059 0.000 3.465 6 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.274 6 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.274 6 G C 0.663 175.584 174.900 0.035 0.000 0.930 6 G CA 1.952 47.078 45.100 0.043 0.000 0.808 6 G HN 1.649 nan 8.290 nan 0.000 1.233 7 V N 1.067 121.002 119.914 0.035 0.000 2.841 7 V HA 0.367 4.487 4.120 -0.000 0.000 0.363 7 V C -0.133 175.984 176.094 0.039 0.000 1.330 7 V CA -0.031 62.286 62.300 0.029 0.000 1.207 7 V CB 0.667 32.500 31.823 0.015 0.000 1.318 7 V HN 0.522 nan 8.190 nan 0.000 0.603 8 E N 1.309 121.542 120.200 0.055 0.000 2.183 8 E HA 0.708 5.058 4.350 -0.000 0.000 0.271 8 E C -1.364 175.282 176.600 0.077 0.000 0.919 8 E CA -0.785 55.659 56.400 0.072 0.000 0.781 8 E CB 2.706 32.463 29.700 0.096 0.000 1.140 8 E HN 0.248 nan 8.360 nan 0.000 0.402 9 I N 3.776 124.397 120.570 0.084 0.000 2.560 9 I HA 0.207 4.377 4.170 -0.000 0.000 0.278 9 I C -2.239 173.939 176.117 0.101 0.000 1.089 9 I CA -1.771 59.576 61.300 0.077 0.000 1.086 9 I CB 1.019 39.052 38.000 0.056 0.000 1.202 9 I HN 0.315 nan 8.210 nan 0.000 0.471 10 P HA 0.485 nan 4.420 nan 0.000 0.274 10 P C -0.527 176.808 177.300 0.059 0.000 1.256 10 P CA -0.444 62.720 63.100 0.107 0.000 0.795 10 P CB 1.388 33.090 31.700 0.004 0.000 1.038 11 R N -0.561 119.969 120.500 0.049 0.000 2.831 11 R HA 0.243 4.583 4.340 -0.000 0.000 0.266 11 R C 0.168 176.475 176.300 0.012 0.000 1.051 11 R CA -0.961 55.158 56.100 0.033 0.000 0.943 11 R CB 0.637 30.967 30.300 0.050 0.000 1.228 11 R HN 0.382 nan 8.270 nan 0.000 0.467 12 N N 1.713 120.420 118.700 0.012 0.000 2.694 12 N HA -0.233 4.506 4.740 -0.000 0.000 0.264 12 N C -0.768 174.740 175.510 -0.005 0.000 0.971 12 N CA 1.477 54.531 53.050 0.005 0.000 0.859 12 N CB -0.578 37.917 38.487 0.013 0.000 0.952 12 N HN 0.322 nan 8.380 nan 0.000 0.575 13 K N -0.136 120.250 120.400 -0.023 0.000 2.283 13 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 13 K C -0.115 176.455 176.600 -0.050 0.000 1.066 13 K CA -0.928 55.333 56.287 -0.042 0.000 0.891 13 K CB 1.815 34.267 32.500 -0.080 0.000 1.438 13 K HN 0.106 nan 8.250 nan 0.000 0.464 14 R N 0.606 121.072 120.500 -0.056 0.000 2.308 14 R HA 0.128 4.468 4.340 -0.000 0.000 0.305 14 R C 1.229 177.491 176.300 -0.063 0.000 1.053 14 R CA -0.446 55.626 56.100 -0.047 0.000 0.957 14 R CB 0.433 30.712 30.300 -0.035 0.000 1.022 14 R HN 0.526 nan 8.270 nan 0.000 0.461 15 V N 0.001 119.888 119.914 -0.044 0.000 2.311 15 V HA -0.403 3.717 4.120 -0.000 0.000 0.256 15 V C 1.709 177.779 176.094 -0.041 0.000 1.077 15 V CA 2.300 64.577 62.300 -0.038 0.000 1.067 15 V CB -0.843 30.973 31.823 -0.012 0.000 0.659 15 V HN 0.957 nan 8.190 nan 0.000 0.451 16 D N 0.646 121.026 120.400 -0.033 0.000 2.221 16 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 16 D C 1.882 178.152 176.300 -0.050 0.000 0.982 16 D CA 1.914 55.899 54.000 -0.025 0.000 0.857 16 D CB -0.620 40.169 40.800 -0.017 0.000 0.934 16 D HN 0.517 nan 8.370 nan 0.000 0.475 17 V N 0.464 120.321 119.914 -0.095 0.000 2.795 17 V HA 0.155 4.275 4.120 -0.000 0.000 0.243 17 V C 2.611 178.518 176.094 -0.311 0.000 1.069 17 V CA 0.703 62.907 62.300 -0.160 0.000 1.089 17 V CB -0.258 31.469 31.823 -0.161 0.000 0.756 17 V HN 0.336 nan 8.190 nan 0.000 0.471 18 A N 1.213 123.869 122.820 -0.275 0.000 1.862 18 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 18 A C 2.097 179.559 177.584 -0.205 0.000 1.228 18 A CA 2.056 53.905 52.037 -0.314 0.000 0.665 18 A CB -1.029 17.886 19.000 -0.142 0.000 0.845 18 A HN 0.319 nan 8.150 nan 0.000 0.459 19 L N -0.189 120.999 121.223 -0.058 0.000 2.149 19 L HA -0.317 4.023 4.340 -0.000 0.000 0.223 19 L C 2.625 179.527 176.870 0.053 0.000 1.089 19 L CA 2.781 57.638 54.840 0.028 0.000 0.800 19 L CB -2.408 39.687 42.059 0.059 0.000 0.897 19 L HN 0.555 nan 8.230 nan 0.000 0.443 20 T N -1.340 113.221 114.554 0.013 0.000 2.714 20 T HA -0.279 4.071 4.350 -0.000 0.000 0.268 20 T C 1.476 176.325 174.700 0.249 0.000 1.036 20 T CA 1.335 63.486 62.100 0.085 0.000 1.148 20 T CB -0.495 68.411 68.868 0.063 0.000 0.856 20 T HN 0.419 nan 8.240 nan 0.000 0.462 21 Y N 0.613 120.929 120.300 0.028 0.000 2.542 21 Y HA 0.237 4.787 4.550 -0.000 0.000 0.349 21 Y C 0.289 176.220 175.900 0.051 0.000 1.215 21 Y CA -0.720 57.401 58.100 0.035 0.000 1.253 21 Y CB -0.618 37.861 38.460 0.033 0.000 1.120 21 Y HN 0.212 nan 8.280 nan 0.000 0.487 22 I N -1.290 119.401 120.570 0.201 0.000 2.569 22 I HA 0.115 4.285 4.170 -0.000 0.000 0.296 22 I C -0.570 175.626 176.117 0.132 0.000 1.028 22 I CA -1.052 60.343 61.300 0.158 0.000 1.082 22 I CB 1.488 39.569 38.000 0.136 0.000 1.264 22 I HN -0.094 nan 8.210 nan 0.000 0.429 23 Y N 5.180 125.497 120.300 0.028 0.000 2.587 23 Y HA 0.415 4.965 4.550 -0.000 0.000 0.344 23 Y C 1.142 177.028 175.900 -0.024 0.000 1.061 23 Y CA 1.419 59.518 58.100 -0.001 0.000 1.370 23 Y CB 0.327 38.786 38.460 -0.002 0.000 1.163 23 Y HN 0.794 nan 8.280 nan 0.000 0.527 24 G N 4.610 113.193 108.800 -0.362 0.000 2.278 24 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.210 24 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.210 24 G C -0.539 174.176 174.900 -0.308 0.000 1.000 24 G CA -0.116 44.786 45.100 -0.331 0.000 0.635 24 G HN 0.501 nan 8.290 nan 0.000 0.495 25 I N 2.718 123.189 120.570 -0.165 0.000 2.328 25 I HA 0.655 4.825 4.170 -0.000 0.000 0.287 25 I C 1.100 177.169 176.117 -0.081 0.000 1.012 25 I CA 0.090 61.323 61.300 -0.112 0.000 1.195 25 I CB 1.156 39.174 38.000 0.030 0.000 1.350 25 I HN 0.264 nan 8.210 nan 0.000 0.464 26 G N 4.063 112.798 108.800 -0.109 0.000 2.782 26 G HA2 0.278 4.238 3.960 -0.000 0.000 0.201 26 G HA3 0.278 4.238 3.960 -0.000 0.000 0.201 26 G C 0.633 175.517 174.900 -0.026 0.000 1.374 26 G CA -0.203 44.857 45.100 -0.067 0.000 1.039 26 G HN 0.402 nan 8.290 nan 0.000 0.576 27 K N -0.626 119.762 120.400 -0.020 0.000 2.186 27 K HA 0.256 4.576 4.320 -0.000 0.000 0.202 27 K C 2.494 179.097 176.600 0.005 0.000 1.052 27 K CA 1.406 57.692 56.287 -0.003 0.000 0.965 27 K CB -0.549 31.950 32.500 -0.002 0.000 0.746 27 K HN 0.367 nan 8.250 nan 0.000 0.457 28 A N 1.142 123.955 122.820 -0.011 0.000 1.821 28 A HA -0.173 4.147 4.320 -0.000 0.000 0.215 28 A C 1.975 179.582 177.584 0.038 0.000 1.216 28 A CA 1.811 53.849 52.037 0.002 0.000 0.615 28 A CB -0.724 18.259 19.000 -0.028 0.000 0.862 28 A HN 0.321 nan 8.150 nan 0.000 0.450 29 R N -0.263 120.236 120.500 -0.001 0.000 2.276 29 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 29 R C 2.227 178.662 176.300 0.225 0.000 1.161 29 R CA 0.913 57.071 56.100 0.097 0.000 1.007 29 R CB -0.575 29.585 30.300 -0.234 0.000 0.867 29 R HN 0.580 nan 8.270 nan 0.000 0.472 30 A N 1.736 124.627 122.820 0.118 0.000 1.835 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 30 A C 1.813 179.467 177.584 0.117 0.000 1.199 30 A CA 1.310 53.414 52.037 0.113 0.000 0.615 30 A CB -0.253 18.779 19.000 0.053 0.000 0.838 30 A HN 0.193 nan 8.150 nan 0.000 0.444 31 K N -0.310 120.140 120.400 0.084 0.000 2.504 31 K HA -0.048 4.272 4.320 -0.000 0.000 0.195 31 K C 1.644 178.298 176.600 0.091 0.000 1.036 31 K CA 0.724 57.050 56.287 0.065 0.000 0.984 31 K CB 0.084 32.608 32.500 0.041 0.000 0.788 31 K HN 0.481 nan 8.250 nan 0.000 0.488 32 E N 0.864 121.163 120.200 0.165 0.000 2.427 32 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 32 E C -0.139 176.613 176.600 0.253 0.000 1.028 32 E CA 0.247 56.786 56.400 0.232 0.000 0.864 32 E CB 0.327 30.246 29.700 0.364 0.000 0.813 32 E HN 0.183 nan 8.360 nan 0.000 0.514 33 A N 1.004 123.963 122.820 0.231 0.000 3.232 33 A HA 0.448 4.768 4.320 -0.000 0.000 0.312 33 A C 0.464 178.028 177.584 -0.032 0.000 1.185 33 A CA -0.341 51.770 52.037 0.123 0.000 1.011 33 A CB -0.128 19.105 19.000 0.388 0.000 1.096 33 A HN 0.238 nan 8.150 nan 0.000 0.543 34 L N -1.328 119.837 121.223 -0.097 0.000 3.927 34 L HA 0.077 4.417 4.340 -0.000 0.000 0.388 34 L C 1.918 178.725 176.870 -0.104 0.000 1.022 34 L CA 0.732 55.524 54.840 -0.081 0.000 1.497 34 L CB 0.057 42.101 42.059 -0.024 0.000 2.031 34 L HN 0.650 nan 8.230 nan 0.000 0.625 35 E N 0.398 120.533 120.200 -0.108 0.000 2.385 35 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 35 E C 1.327 177.827 176.600 -0.166 0.000 1.013 35 E CA 0.472 56.815 56.400 -0.094 0.000 0.866 35 E CB 0.352 30.026 29.700 -0.044 0.000 0.832 35 E HN 0.169 nan 8.360 nan 0.000 0.500 36 K N 0.443 120.650 120.400 -0.321 0.000 2.435 36 K HA 0.097 4.417 4.320 -0.000 0.000 0.199 36 K C 2.063 178.362 176.600 -0.501 0.000 1.153 36 K CA 1.301 57.300 56.287 -0.480 0.000 0.974 36 K CB 0.838 32.821 32.500 -0.861 0.000 0.997 36 K HN 0.304 nan 8.250 nan 0.000 0.547 37 T N -1.998 112.285 114.554 -0.452 0.000 2.904 37 T HA 0.189 4.539 4.350 -0.000 0.000 0.243 37 T C 1.029 175.638 174.700 -0.150 0.000 1.024 37 T CA 0.806 62.740 62.100 -0.276 0.000 1.158 37 T CB -0.168 68.588 68.868 -0.187 0.000 0.867 37 T HN 0.209 nan 8.240 nan 0.000 0.429 38 G N 1.415 110.143 108.800 -0.120 0.000 2.894 38 G HA2 0.088 4.048 3.960 -0.000 0.000 0.263 38 G HA3 0.088 4.048 3.960 -0.000 0.000 0.263 38 G C -0.613 174.257 174.900 -0.051 0.000 1.013 38 G CA -0.330 44.725 45.100 -0.076 0.000 1.226 38 G HN 0.787 nan 8.290 nan 0.000 0.563 39 I N 0.094 120.640 120.570 -0.040 0.000 2.908 39 I HA 0.286 4.456 4.170 -0.000 0.000 0.300 39 I C -0.385 175.720 176.117 -0.020 0.000 1.385 39 I CA -1.278 60.007 61.300 -0.026 0.000 1.004 39 I CB 2.318 40.306 38.000 -0.020 0.000 1.309 39 I HN 0.309 nan 8.210 nan 0.000 0.449 40 N N 5.308 123.999 118.700 -0.016 0.000 2.406 40 N HA 0.320 5.060 4.740 -0.000 0.000 0.251 40 N C -2.045 173.458 175.510 -0.011 0.000 1.069 40 N CA -1.854 51.188 53.050 -0.013 0.000 0.947 40 N CB 1.375 39.855 38.487 -0.012 0.000 1.111 40 N HN 0.188 nan 8.380 nan 0.000 0.497 41 P HA -0.175 nan 4.420 nan 0.000 0.217 41 P C 0.610 177.902 177.300 -0.013 0.000 1.151 41 P CA 1.370 64.463 63.100 -0.011 0.000 0.849 41 P CB 0.095 31.790 31.700 -0.009 0.000 0.787 42 A N -0.835 121.978 122.820 -0.012 0.000 2.272 42 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 42 A C 1.042 178.619 177.584 -0.012 0.000 1.183 42 A CA 1.290 53.320 52.037 -0.012 0.000 0.719 42 A CB -1.669 17.325 19.000 -0.009 0.000 0.771 42 A HN 0.348 nan 8.150 nan 0.000 0.484 43 T N -1.171 113.375 114.554 -0.012 0.000 2.856 43 T HA 0.502 4.852 4.350 -0.000 0.000 0.292 43 T C 0.123 174.815 174.700 -0.014 0.000 0.980 43 T CA -0.913 61.180 62.100 -0.011 0.000 1.091 43 T CB 0.993 69.856 68.868 -0.009 0.000 0.936 43 T HN 0.237 nan 8.240 nan 0.000 0.503 44 R N 2.578 123.071 120.500 -0.012 0.000 2.582 44 R HA 0.235 4.575 4.340 -0.000 0.000 0.271 44 R C 1.340 177.634 176.300 -0.010 0.000 1.078 44 R CA -0.646 55.446 56.100 -0.013 0.000 1.127 44 R CB 0.498 30.793 30.300 -0.009 0.000 1.038 44 R HN 0.627 nan 8.270 nan 0.000 0.500 45 V N 2.626 122.532 119.914 -0.012 0.000 3.305 45 V HA -0.213 3.907 4.120 -0.000 0.000 0.269 45 V C 2.150 178.245 176.094 0.001 0.000 1.157 45 V CA 1.684 63.981 62.300 -0.005 0.000 1.157 45 V CB -0.909 30.910 31.823 -0.007 0.000 0.772 45 V HN 0.716 nan 8.190 nan 0.000 0.498 46 K N 2.513 122.914 120.400 0.001 0.000 2.007 46 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 46 K C 0.210 176.812 176.600 0.003 0.000 1.047 46 K CA 1.403 57.692 56.287 0.004 0.000 0.937 46 K CB -0.318 32.185 32.500 0.004 0.000 0.718 46 K HN 0.597 nan 8.250 nan 0.000 0.438 47 D N 1.607 122.007 120.400 0.001 0.000 2.256 47 D HA 0.515 5.155 4.640 -0.000 0.000 0.240 47 D C -0.403 175.897 176.300 -0.001 0.000 1.062 47 D CA -0.761 53.239 54.000 0.000 0.000 0.832 47 D CB 1.511 42.311 40.800 -0.000 0.000 1.135 47 D HN 0.453 nan 8.370 nan 0.000 0.484 48 L N -2.022 119.201 121.223 -0.000 0.000 3.976 48 L HA 0.341 4.681 4.340 -0.000 0.000 0.253 48 L C -0.919 175.951 176.870 0.000 0.000 1.011 48 L CA -1.185 53.654 54.840 -0.001 0.000 1.069 48 L CB 0.638 42.696 42.059 -0.001 0.000 1.791 48 L HN 0.256 nan 8.230 nan 0.000 0.481 49 T N 2.183 116.736 114.554 -0.001 0.000 2.828 49 T HA -0.034 4.316 4.350 -0.000 0.000 0.282 49 T C 1.259 175.960 174.700 0.001 0.000 1.031 49 T CA 0.650 62.749 62.100 -0.001 0.000 1.136 49 T CB 0.454 69.320 68.868 -0.003 0.000 1.057 49 T HN 0.765 nan 8.240 nan 0.000 0.499 50 E N 2.235 122.436 120.200 0.002 0.000 2.118 50 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 50 E C 2.443 179.046 176.600 0.004 0.000 0.992 50 E CA 1.405 57.807 56.400 0.004 0.000 0.804 50 E CB -0.507 29.195 29.700 0.004 0.000 0.741 50 E HN 0.794 nan 8.360 nan 0.000 0.458 51 A N 1.569 124.390 122.820 0.002 0.000 1.898 51 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 51 A C 2.068 179.653 177.584 0.001 0.000 1.181 51 A CA 1.280 53.318 52.037 0.001 0.000 0.620 51 A CB -0.415 18.584 19.000 -0.002 0.000 0.819 51 A HN 0.202 nan 8.150 nan 0.000 0.442 52 E N -0.195 120.004 120.200 -0.001 0.000 2.070 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 52 E C 1.988 178.592 176.600 0.006 0.000 1.004 52 E CA 1.580 57.979 56.400 -0.002 0.000 0.805 52 E CB -0.422 29.276 29.700 -0.004 0.000 0.744 52 E HN 0.403 nan 8.360 nan 0.000 0.451 53 V N 1.090 121.009 119.914 0.010 0.000 2.282 53 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 53 V C 2.398 178.505 176.094 0.021 0.000 1.057 53 V CA 1.714 64.025 62.300 0.017 0.000 1.032 53 V CB -0.557 31.276 31.823 0.016 0.000 0.645 53 V HN 0.131 nan 8.190 nan 0.000 0.447 54 V N 0.013 119.937 119.914 0.016 0.000 2.223 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.244 54 V C 2.479 178.586 176.094 0.021 0.000 1.045 54 V CA 2.447 64.757 62.300 0.017 0.000 1.000 54 V CB -0.916 30.913 31.823 0.011 0.000 0.635 54 V HN 0.459 nan 8.190 nan 0.000 0.445 55 R N -0.393 120.115 120.500 0.014 0.000 2.170 55 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 55 R C 2.201 178.522 176.300 0.036 0.000 1.145 55 R CA 1.361 57.469 56.100 0.014 0.000 0.984 55 R CB -0.202 30.094 30.300 -0.007 0.000 0.869 55 R HN 0.451 nan 8.270 nan 0.000 0.455 56 L N 0.758 122.004 121.223 0.038 0.000 2.013 56 L HA -0.123 4.217 4.340 -0.000 0.000 0.204 56 L C 2.386 179.307 176.870 0.085 0.000 1.081 56 L CA 1.850 56.729 54.840 0.065 0.000 0.751 56 L CB -1.138 40.950 42.059 0.048 0.000 0.901 56 L HN 0.204 nan 8.230 nan 0.000 0.440 57 R N -0.210 120.325 120.500 0.058 0.000 2.119 57 R HA -0.223 4.117 4.340 -0.000 0.000 0.246 57 R C 1.993 178.312 176.300 0.032 0.000 1.146 57 R CA 1.806 57.936 56.100 0.049 0.000 0.962 57 R CB -0.079 30.243 30.300 0.036 0.000 0.863 57 R HN 0.448 nan 8.270 nan 0.000 0.442 58 E N 0.038 120.258 120.200 0.033 0.000 2.013 58 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 58 E C 1.733 178.330 176.600 -0.004 0.000 1.018 58 E CA 1.650 58.059 56.400 0.015 0.000 0.834 58 E CB -0.966 28.749 29.700 0.026 0.000 0.770 58 E HN 0.399 nan 8.360 nan 0.000 0.459 59 Y N 2.002 122.239 120.300 -0.104 0.000 1.977 59 Y HA -0.330 4.220 4.550 -0.000 0.000 0.264 59 Y C 2.424 178.163 175.900 -0.268 0.000 1.167 59 Y CA 1.878 59.868 58.100 -0.183 0.000 1.102 59 Y CB -0.848 37.517 38.460 -0.159 0.000 0.948 59 Y HN -0.153 nan 8.280 nan 0.000 0.489 60 V N 0.632 120.451 119.914 -0.159 0.000 2.227 60 V HA -0.438 3.682 4.120 -0.000 0.000 0.249 60 V C 2.364 178.338 176.094 -0.198 0.000 1.046 60 V CA 2.540 64.749 62.300 -0.152 0.000 1.015 60 V CB -1.114 30.774 31.823 0.109 0.000 0.648 60 V HN 0.566 nan 8.190 nan 0.000 0.460 61 E N -0.068 120.100 120.200 -0.052 0.000 2.070 61 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 61 E C 2.072 178.610 176.600 -0.103 0.000 1.004 61 E CA 1.953 58.342 56.400 -0.018 0.000 0.805 61 E CB -0.223 29.483 29.700 0.011 0.000 0.744 61 E HN 0.614 nan 8.360 nan 0.000 0.451 62 N N -0.422 118.179 118.700 -0.165 0.000 2.025 62 N HA -0.145 4.595 4.740 -0.000 0.000 0.194 62 N C 1.530 176.865 175.510 -0.292 0.000 1.044 62 N CA 2.339 55.282 53.050 -0.179 0.000 0.851 62 N CB -0.524 37.876 38.487 -0.144 0.000 1.036 62 N HN 0.079 nan 8.380 nan 0.000 0.422 63 T N 0.020 114.224 114.554 -0.583 0.000 2.399 63 T HA -0.195 4.155 4.350 -0.000 0.000 0.242 63 T C 0.958 175.389 174.700 -0.449 0.000 1.348 63 T CA 2.476 64.111 62.100 -0.775 0.000 1.200 63 T CB -0.645 67.195 68.868 -1.712 0.000 0.862 63 T HN 0.545 nan 8.240 nan 0.000 0.404 64 W N 1.961 123.159 121.300 -0.171 0.000 1.931 64 W HA 0.622 5.282 4.660 0.000 0.000 0.642 64 W C -0.148 176.335 176.519 -0.061 0.000 1.377 64 W CA -0.772 56.515 57.345 -0.096 0.000 1.021 64 W CB -0.215 29.192 29.460 -0.089 0.000 3.491 64 W HN 0.261 nan 8.180 nan 0.000 0.756 65 K N 0.794 121.450 120.400 0.428 0.000 2.767 65 K HA 0.491 4.811 4.320 -0.000 0.000 0.286 65 K C -1.396 175.273 176.600 0.114 0.000 1.177 65 K CA -0.615 55.806 56.287 0.224 0.000 1.078 65 K CB 0.105 32.683 32.500 0.130 0.000 1.358 65 K HN 0.732 nan 8.250 nan 0.000 0.531 66 L N 1.153 122.400 121.223 0.041 0.000 1.990 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.618 66 L C 0.010 176.992 176.870 0.186 0.000 1.001 66 L CA 0.148 55.079 54.840 0.151 0.000 1.310 66 L CB -0.901 41.273 42.059 0.191 0.000 2.076 66 L HN 0.914 nan 8.230 nan 0.000 1.017 67 E N 2.831 123.180 120.200 0.247 0.000 2.677 67 E HA 0.181 4.531 4.350 -0.000 0.000 0.283 67 E C 1.423 178.062 176.600 0.064 0.000 1.105 67 E CA 2.223 58.743 56.400 0.200 0.000 1.043 67 E CB 0.261 30.022 29.700 0.101 0.000 1.073 67 E HN 0.944 nan 8.360 nan 0.000 0.467 68 G N 1.987 110.748 108.800 -0.065 0.000 2.698 68 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.337 68 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.337 68 G C 0.272 175.174 174.900 0.003 0.000 1.196 68 G CA 1.485 46.552 45.100 -0.054 0.000 0.965 68 G HN 1.196 nan 8.290 nan 0.000 0.550 69 E N -2.870 117.342 120.200 0.019 0.000 5.791 69 E HA 0.028 4.378 4.350 -0.000 0.000 0.540 69 E C 0.682 177.294 176.600 0.020 0.000 1.275 69 E CA 0.246 56.665 56.400 0.031 0.000 2.925 69 E CB -0.875 28.844 29.700 0.031 0.000 0.825 69 E HN 0.950 nan 8.360 nan 0.000 0.274 70 L N 2.362 123.645 121.223 0.100 0.000 1.948 70 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 70 L C 2.571 179.535 176.870 0.156 0.000 1.074 70 L CA 2.151 57.075 54.840 0.140 0.000 0.753 70 L CB -0.386 41.797 42.059 0.207 0.000 0.888 70 L HN 0.774 nan 8.230 nan 0.000 0.432 71 R N -0.110 120.493 120.500 0.172 0.000 2.244 71 R HA -0.246 4.094 4.340 -0.000 0.000 0.252 71 R C 1.899 178.194 176.300 -0.008 0.000 1.177 71 R CA 1.657 57.756 56.100 -0.001 0.000 1.004 71 R CB -0.333 29.668 30.300 -0.499 0.000 0.873 71 R HN 0.628 nan 8.270 nan 0.000 0.469 72 A N -0.071 122.750 122.820 0.001 0.000 1.935 72 A HA -0.108 4.212 4.320 -0.000 0.000 0.214 72 A C 2.015 179.610 177.584 0.019 0.000 1.178 72 A CA 1.135 53.171 52.037 -0.000 0.000 0.640 72 A CB -0.457 18.541 19.000 -0.003 0.000 0.825 72 A HN 0.565 nan 8.150 nan 0.000 0.447 73 E N 0.435 120.655 120.200 0.034 0.000 2.031 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 73 E C 1.901 178.521 176.600 0.034 0.000 0.994 73 E CA 1.902 58.321 56.400 0.032 0.000 0.800 73 E CB -0.296 29.427 29.700 0.037 0.000 0.752 73 E HN 0.286 nan 8.360 nan 0.000 0.447 74 V N 1.976 121.921 119.914 0.053 0.000 2.257 74 V HA -0.409 3.711 4.120 -0.000 0.000 0.257 74 V C 2.546 178.667 176.094 0.044 0.000 1.077 74 V CA 2.352 64.687 62.300 0.058 0.000 1.063 74 V CB -1.569 30.309 31.823 0.092 0.000 0.664 74 V HN 0.511 nan 8.190 nan 0.000 0.450 75 A N 0.354 123.195 122.820 0.035 0.000 1.837 75 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 75 A C 2.541 180.136 177.584 0.018 0.000 1.210 75 A CA 3.483 55.536 52.037 0.027 0.000 0.632 75 A CB -1.490 17.518 19.000 0.012 0.000 0.843 75 A HN 0.924 nan 8.150 nan 0.000 0.448 76 A N 0.065 122.891 122.820 0.011 0.000 1.920 76 A HA -0.420 3.900 4.320 -0.000 0.000 0.229 76 A C 1.920 179.502 177.584 -0.003 0.000 1.516 76 A CA 2.736 54.776 52.037 0.004 0.000 0.714 76 A CB -1.353 17.651 19.000 0.006 0.000 0.845 76 A HN 0.698 nan 8.150 nan 0.000 0.493 77 N N 0.044 118.744 118.700 -0.000 0.000 2.021 77 N HA -0.197 4.543 4.740 -0.000 0.000 0.198 77 N C 1.771 177.259 175.510 -0.037 0.000 1.041 77 N CA 2.038 55.080 53.050 -0.014 0.000 0.862 77 N CB -0.688 37.796 38.487 -0.006 0.000 1.048 77 N HN 0.660 nan 8.380 nan 0.000 0.427 78 I N 1.531 122.086 120.570 -0.026 0.000 2.163 78 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 78 I C 2.223 178.313 176.117 -0.045 0.000 1.085 78 I CA 1.306 62.574 61.300 -0.053 0.000 1.347 78 I CB -0.271 37.767 38.000 0.062 0.000 1.044 78 I HN 0.162 nan 8.210 nan 0.000 0.408 79 K N 0.510 120.902 120.400 -0.014 0.000 2.020 79 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 79 K C 2.274 178.859 176.600 -0.025 0.000 1.050 79 K CA 1.660 57.939 56.287 -0.012 0.000 0.929 79 K CB -0.389 32.108 32.500 -0.005 0.000 0.714 79 K HN 0.230 nan 8.250 nan 0.000 0.443 80 R N 1.363 121.847 120.500 -0.027 0.000 2.117 80 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 80 R C 2.216 178.490 176.300 -0.044 0.000 1.143 80 R CA 1.292 57.374 56.100 -0.029 0.000 0.968 80 R CB -0.323 29.963 30.300 -0.025 0.000 0.863 80 R HN 0.178 nan 8.270 nan 0.000 0.444 81 L N 1.045 122.225 121.223 -0.073 0.000 2.261 81 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 81 L C 2.725 179.549 176.870 -0.077 0.000 1.114 81 L CA 0.856 55.635 54.840 -0.101 0.000 0.777 81 L CB -0.480 41.456 42.059 -0.204 0.000 0.910 81 L HN 0.417 nan 8.230 nan 0.000 0.440 82 M N 0.858 120.424 119.600 -0.056 0.000 2.213 82 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 82 M C 1.373 177.659 176.300 -0.023 0.000 1.062 82 M CA 1.909 57.188 55.300 -0.034 0.000 1.105 82 M CB -1.061 31.527 32.600 -0.020 0.000 1.385 82 M HN 0.390 nan 8.290 nan 0.000 0.417 83 D N 1.954 122.341 120.400 -0.022 0.000 2.464 83 D HA -0.326 4.314 4.640 -0.000 0.000 0.614 83 D C 1.530 177.825 176.300 -0.008 0.000 0.600 83 D CA 2.666 56.657 54.000 -0.014 0.000 1.524 83 D CB -1.186 39.606 40.800 -0.014 0.000 0.341 83 D HN 0.451 nan 8.370 nan 0.000 0.194 84 I N -0.174 120.393 120.570 -0.005 0.000 3.030 84 I HA 0.227 4.397 4.170 -0.000 0.000 0.270 84 I C 1.827 177.946 176.117 0.002 0.000 1.211 84 I CA 1.279 62.580 61.300 0.000 0.000 1.479 84 I CB -0.522 37.480 38.000 0.003 0.000 1.105 84 I HN 0.802 nan 8.210 nan 0.000 0.447 85 G N 1.993 110.792 108.800 -0.002 0.000 2.338 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.115 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.115 85 G C 0.391 175.298 174.900 0.012 0.000 1.053 85 G CA -0.250 44.849 45.100 -0.001 0.000 0.733 85 G HN 0.403 nan 8.290 nan 0.000 0.482 86 C N -1.218 118.088 119.300 0.010 0.000 2.692 86 C HA 0.408 4.868 4.460 -0.000 0.000 0.409 86 C C 1.878 176.906 174.990 0.063 0.000 1.284 86 C CA 0.172 59.214 59.018 0.041 0.000 1.909 86 C CB -0.354 27.401 27.740 0.025 0.000 2.713 86 C HN 0.882 nan 8.230 nan 0.000 0.649 87 Y N 2.268 122.563 120.300 -0.008 0.000 1.977 87 Y HA -0.267 4.283 4.550 0.000 0.000 0.264 87 Y C 2.867 178.768 175.900 0.002 0.000 1.167 87 Y CA 2.863 60.963 58.100 0.000 0.000 1.102 87 Y CB -0.603 37.859 38.460 0.003 0.000 0.948 87 Y HN 0.833 nan 8.280 nan 0.000 0.489 88 R N 0.101 120.587 120.500 -0.023 0.000 2.211 88 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 88 R C 2.365 178.546 176.300 -0.198 0.000 1.144 88 R CA 1.304 57.319 56.100 -0.142 0.000 0.992 88 R CB -0.869 29.431 30.300 0.001 0.000 0.869 88 R HN 0.624 nan 8.270 nan 0.000 0.462 89 G N 1.019 109.734 108.800 -0.142 0.000 2.421 89 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 89 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 89 G C 0.942 175.764 174.900 -0.129 0.000 1.171 89 G CA 0.563 45.572 45.100 -0.153 0.000 0.775 89 G HN 0.144 nan 8.290 nan 0.000 0.543 90 L N -1.734 119.418 121.223 -0.118 0.000 2.636 90 L HA 0.193 4.533 4.340 -0.000 0.000 0.163 90 L C 2.060 178.872 176.870 -0.098 0.000 1.052 90 L CA -0.408 54.377 54.840 -0.091 0.000 1.170 90 L CB -0.023 41.978 42.059 -0.097 0.000 1.864 90 L HN 0.196 nan 8.230 nan 0.000 0.472 91 R N -1.018 119.415 120.500 -0.111 0.000 1.732 91 R HA -0.329 4.011 4.340 -0.000 0.000 0.091 91 R C 1.712 178.013 176.300 0.002 0.000 0.933 91 R CA 2.314 58.358 56.100 -0.093 0.000 1.938 91 R CB -2.004 28.186 30.300 -0.184 0.000 0.530 91 R HN 0.662 nan 8.270 nan 0.000 0.704 92 H N 0.337 119.343 119.070 -0.107 0.000 2.389 92 H HA 0.107 4.663 4.556 -0.000 0.000 0.299 92 H C 2.199 177.494 175.328 -0.055 0.000 1.081 92 H CA 1.889 57.896 56.048 -0.068 0.000 1.345 92 H CB -0.043 29.684 29.762 -0.058 0.000 1.393 92 H HN 0.145 nan 8.280 nan 0.000 0.520 93 R N 0.049 120.595 120.500 0.077 0.000 2.066 93 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 93 R C 1.725 178.027 176.300 0.003 0.000 1.131 93 R CA 1.050 57.165 56.100 0.025 0.000 0.955 93 R CB -0.007 30.295 30.300 0.003 0.000 0.851 93 R HN -0.011 nan 8.270 nan 0.000 0.432 94 R N -0.555 119.938 120.500 -0.011 0.000 2.334 94 R HA 0.200 4.540 4.340 -0.000 0.000 0.220 94 R C 0.024 176.307 176.300 -0.029 0.000 0.917 94 R CA 0.582 56.670 56.100 -0.019 0.000 1.073 94 R CB 0.000 30.287 30.300 -0.022 0.000 1.056 94 R HN 0.370 nan 8.270 nan 0.000 0.506 95 G N 0.847 109.624 108.800 -0.039 0.000 2.356 95 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.296 95 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.296 95 G C -0.300 174.560 174.900 -0.066 0.000 1.022 95 G CA 0.649 45.711 45.100 -0.063 0.000 0.961 95 G HN 0.272 nan 8.290 nan 0.000 0.510 96 L N 0.193 121.375 121.223 -0.069 0.000 2.319 96 L HA 0.540 4.880 4.340 -0.000 0.000 0.267 96 L C -1.751 175.078 176.870 -0.069 0.000 1.011 96 L CA -2.771 52.035 54.840 -0.056 0.000 0.818 96 L CB 2.278 44.315 42.059 -0.037 0.000 1.316 96 L HN -0.100 nan 8.230 nan 0.000 0.432 97 P HA -0.017 nan 4.420 nan 0.000 0.258 97 P C -0.890 176.401 177.300 -0.016 0.000 1.187 97 P CA 0.166 63.246 63.100 -0.034 0.000 0.767 97 P CB 0.566 32.259 31.700 -0.011 0.000 0.770 98 V N 6.473 126.403 119.914 0.027 0.000 2.325 98 V HA 0.357 4.477 4.120 -0.000 0.000 0.280 98 V C 0.670 176.807 176.094 0.070 0.000 1.016 98 V CA -0.276 62.048 62.300 0.041 0.000 0.818 98 V CB 0.800 32.668 31.823 0.074 0.000 1.019 98 V HN 0.482 nan 8.190 nan 0.000 0.434 99 R N 3.197 123.735 120.500 0.064 0.000 2.684 99 R HA 0.408 4.748 4.340 -0.000 0.000 0.252 99 R C 0.619 176.970 176.300 0.085 0.000 1.628 99 R CA -0.436 55.713 56.100 0.082 0.000 1.622 99 R CB 1.700 32.034 30.300 0.056 0.000 1.418 99 R HN 0.911 nan 8.270 nan 0.000 0.697 100 G N 2.249 111.127 108.800 0.130 0.000 2.432 100 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 100 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 100 G C -0.266 174.673 174.900 0.066 0.000 0.217 100 G CA 0.546 45.715 45.100 0.115 0.000 1.074 100 G HN 0.500 nan 8.290 nan 0.000 0.486 101 Q N 0.802 120.636 119.800 0.057 0.000 3.093 101 Q HA 0.550 4.890 4.340 -0.000 0.000 0.330 101 Q C 0.209 176.228 176.000 0.032 0.000 0.947 101 Q CA -1.154 54.670 55.803 0.035 0.000 0.801 101 Q CB 1.476 30.229 28.738 0.025 0.000 1.470 101 Q HN 0.493 nan 8.270 nan 0.000 0.498 102 R N 1.603 122.116 120.500 0.022 0.000 2.565 102 R HA 0.143 4.483 4.340 -0.000 0.000 0.286 102 R C 0.654 176.964 176.300 0.016 0.000 1.256 102 R CA 0.206 56.318 56.100 0.019 0.000 1.238 102 R CB 0.299 30.607 30.300 0.013 0.000 1.153 102 R HN 0.776 nan 8.270 nan 0.000 0.553 103 T N -0.994 113.572 114.554 0.020 0.000 2.929 103 T HA -0.213 4.137 4.350 -0.000 0.000 0.271 103 T C 1.834 176.540 174.700 0.011 0.000 1.085 103 T CA 0.756 62.865 62.100 0.015 0.000 1.125 103 T CB -0.016 68.863 68.868 0.019 0.000 0.874 103 T HN 0.468 nan 8.240 nan 0.000 0.494 104 R N 1.698 122.206 120.500 0.013 0.000 2.115 104 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 104 R C 2.370 178.674 176.300 0.007 0.000 1.133 104 R CA 2.574 58.680 56.100 0.010 0.000 0.935 104 R CB -0.789 29.517 30.300 0.010 0.000 0.853 104 R HN 0.698 nan 8.270 nan 0.000 0.433 105 T N -1.665 112.893 114.554 0.006 0.000 3.555 105 T HA 0.166 4.516 4.350 -0.000 0.000 0.201 105 T C 1.116 175.818 174.700 0.002 0.000 0.850 105 T CA -0.007 62.095 62.100 0.003 0.000 1.646 105 T CB -0.653 68.217 68.868 0.003 0.000 1.774 105 T HN 0.173 nan 8.240 nan 0.000 0.447 106 N N 2.056 120.757 118.700 0.002 0.000 2.168 106 N HA 0.383 5.123 4.740 -0.000 0.000 0.241 106 N C 1.287 176.796 175.510 -0.002 0.000 1.239 106 N CA 1.397 54.447 53.050 -0.001 0.000 0.906 106 N CB -0.965 37.522 38.487 -0.000 0.000 0.948 106 N HN 1.030 nan 8.380 nan 0.000 0.399 107 A N -2.223 120.594 122.820 -0.004 0.000 3.028 107 A HA -0.213 4.107 4.320 -0.000 0.000 0.248 107 A C 1.357 178.934 177.584 -0.013 0.000 1.316 107 A CA 1.214 53.246 52.037 -0.008 0.000 1.003 107 A CB -1.954 17.042 19.000 -0.006 0.000 1.148 107 A HN 0.407 nan 8.150 nan 0.000 0.828 108 R N -0.131 120.363 120.500 -0.011 0.000 2.293 108 R HA 0.015 4.355 4.340 -0.000 0.000 0.219 108 R C 2.011 178.301 176.300 -0.016 0.000 1.091 108 R CA 1.854 57.947 56.100 -0.012 0.000 1.004 108 R CB -0.777 29.518 30.300 -0.009 0.000 0.865 108 R HN 0.695 nan 8.270 nan 0.000 0.469 109 T N -0.612 113.931 114.554 -0.018 0.000 2.942 109 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 109 T C 1.541 176.222 174.700 -0.031 0.000 1.062 109 T CA 0.962 63.049 62.100 -0.022 0.000 1.139 109 T CB 0.053 68.908 68.868 -0.021 0.000 0.883 109 T HN 0.222 nan 8.240 nan 0.000 0.468 110 R N 0.107 120.586 120.500 -0.035 0.000 2.254 110 R HA 0.234 4.574 4.340 -0.000 0.000 0.193 110 R C 0.662 176.937 176.300 -0.041 0.000 0.929 110 R CA 0.154 56.224 56.100 -0.049 0.000 1.038 110 R CB 0.433 30.694 30.300 -0.065 0.000 1.009 110 R HN 0.221 nan 8.270 nan 0.000 0.512 111 K N 0.535 120.917 120.400 -0.030 0.000 2.168 111 K HA 0.151 4.471 4.320 -0.000 0.000 0.258 111 K C 0.217 176.804 176.600 -0.022 0.000 1.010 111 K CA -0.212 56.061 56.287 -0.024 0.000 0.929 111 K CB 0.866 33.356 32.500 -0.016 0.000 0.998 111 K HN 0.034 nan 8.250 nan 0.000 0.479 112 G N 3.862 112.650 108.800 -0.019 0.000 2.334 112 G HA2 0.146 4.106 3.960 -0.000 0.000 0.261 112 G HA3 0.146 4.106 3.960 -0.000 0.000 0.261 112 G C -2.162 172.730 174.900 -0.014 0.000 1.257 112 G CA -0.554 44.536 45.100 -0.017 0.000 0.935 112 G HN 0.561 nan 8.290 nan 0.000 0.480 113 P HA -0.196 nan 4.420 nan 0.000 0.228 113 P C -0.474 176.821 177.300 -0.008 0.000 1.027 113 P CA 0.447 63.541 63.100 -0.009 0.000 0.766 113 P CB 0.180 31.875 31.700 -0.009 0.000 0.556 114 R N 2.978 123.474 120.500 -0.007 0.000 2.441 114 R HA 0.050 4.390 4.340 -0.000 0.000 0.300 114 R C 0.912 177.209 176.300 -0.005 0.000 1.284 114 R CA -0.231 55.866 56.100 -0.006 0.000 1.069 114 R CB 0.078 30.375 30.300 -0.005 0.000 1.087 114 R HN 0.353 nan 8.270 nan 0.000 0.519 115 K N 2.341 122.738 120.400 -0.005 0.000 2.307 115 K HA -0.039 4.281 4.320 -0.000 0.000 0.219 115 K C 0.963 177.561 176.600 -0.004 0.000 1.220 115 K CA -0.011 56.273 56.287 -0.005 0.000 1.208 115 K CB -0.253 32.244 32.500 -0.005 0.000 1.270 115 K HN 0.440 nan 8.250 nan 0.000 0.225 116 T N 0.600 115.152 114.554 -0.003 0.000 2.067 116 T HA -0.284 4.066 4.350 -0.000 0.000 0.177 116 T C 0.610 175.309 174.700 -0.002 0.000 1.812 116 T CA 1.438 63.536 62.100 -0.002 0.000 1.130 116 T CB -0.349 68.518 68.868 -0.002 0.000 0.859 116 T HN 0.445 nan 8.240 nan 0.000 0.386 117 V N 0.072 119.985 119.914 -0.002 0.000 3.576 117 V HA 0.228 4.348 4.120 -0.000 0.000 0.511 117 V C -0.194 175.900 176.094 -0.001 0.000 0.682 117 V CA 0.343 62.642 62.300 -0.001 0.000 2.064 117 V CB -1.670 30.152 31.823 -0.001 0.000 2.487 117 V HN 1.676 nan 8.190 nan 0.000 0.511 118 A N 2.869 125.689 122.820 -0.001 0.000 2.332 118 A HA 0.922 5.242 4.320 -0.000 0.000 0.293 118 A C 0.390 177.974 177.584 -0.000 0.000 1.014 118 A CA 0.421 52.458 52.037 -0.000 0.000 0.566 118 A CB 0.117 19.117 19.000 -0.000 0.000 1.483 118 A HN 2.407 nan 8.150 nan 0.000 0.603 119 G N -0.568 108.232 108.800 0.000 0.000 2.465 119 G HA2 0.418 4.378 3.960 -0.000 0.000 0.178 119 G HA3 0.418 4.378 3.960 -0.000 0.000 0.178 119 G C -0.118 174.782 174.900 0.000 0.000 1.591 119 G CA 0.024 45.124 45.100 0.000 0.000 0.689 119 G HN 0.597 nan 8.290 nan 0.000 0.708 120 K N 1.488 121.888 120.400 0.001 0.000 2.319 120 K HA 0.420 4.740 4.320 -0.000 0.000 0.265 120 K C -0.527 176.074 176.600 0.000 0.000 1.000 120 K CA 0.408 56.696 56.287 0.001 0.000 0.943 120 K CB 1.136 33.636 32.500 0.001 0.000 0.950 120 K HN 0.295 nan 8.250 nan 0.000 0.485 121 K N 1.839 122.240 120.400 0.000 0.000 2.435 121 K HA 0.406 4.726 4.320 -0.000 0.000 0.251 121 K C -0.788 175.812 176.600 0.000 0.000 0.954 121 K CA -0.802 55.485 56.287 0.000 0.000 0.820 121 K CB 2.189 34.689 32.500 0.000 0.000 1.292 121 K HN 0.247 nan 8.250 nan 0.000 0.436 122 K N 1.078 121.478 120.400 0.000 0.000 2.345 122 K HA 0.481 4.801 4.320 -0.000 0.000 0.255 122 K C -0.840 175.760 176.600 0.000 0.000 0.934 122 K CA -0.876 55.411 56.287 0.000 0.000 0.801 122 K CB 2.098 34.598 32.500 0.000 0.000 1.137 122 K HN 0.719 nan 8.250 nan 0.000 0.424 123 A N 3.970 126.790 122.820 0.000 0.000 2.546 123 A HA 0.088 4.408 4.320 -0.000 0.000 0.243 123 A C -0.916 176.668 177.584 0.000 0.000 1.063 123 A CA -0.711 51.326 52.037 0.000 0.000 0.757 123 A CB -0.289 18.711 19.000 0.000 0.000 0.991 123 A HN 0.681 nan 8.150 nan 0.000 0.503 124 P HA -0.087 nan 4.420 nan 0.000 0.215 124 P C 0.320 177.620 177.300 0.000 0.000 1.157 124 P CA 0.687 63.787 63.100 0.000 0.000 0.856 124 P CB 0.053 31.753 31.700 0.000 0.000 0.786 125 R N 1.330 121.830 120.500 0.000 0.000 4.510 125 R HA 0.402 4.742 4.340 -0.000 0.000 0.170 125 R C 0.758 177.058 176.300 0.000 0.000 1.906 125 R CA 0.347 56.447 56.100 0.000 0.000 1.492 125 R CB -0.974 29.326 30.300 0.000 0.000 1.383 125 R HN 0.258 nan 8.270 nan 0.000 0.823 126 K N 0.000 120.400 120.400 0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543