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 2ow8_1_n 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 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N 0.755 121.269 120.500 0.023 0.000 2.825 3 R HA 0.550 4.890 4.340 0.000 0.000 0.261 3 R C 0.233 176.559 176.300 0.043 0.000 1.341 3 R CA -0.254 55.864 56.100 0.030 0.000 1.353 3 R CB -0.330 29.987 30.300 0.029 0.000 1.191 3 R HN 0.325 nan 8.270 nan 0.000 0.590 4 I N 0.476 121.074 120.570 0.046 0.000 3.564 4 I HA 0.180 4.350 4.170 0.000 0.000 0.294 4 I C 0.654 176.818 176.117 0.078 0.000 1.289 4 I CA 0.333 61.672 61.300 0.065 0.000 1.325 4 I CB -0.354 37.679 38.000 0.054 0.000 1.039 4 I HN 0.550 nan 8.210 nan 0.000 0.474 5 A N -0.870 121.989 122.820 0.064 0.000 2.456 5 A HA 0.612 4.932 4.320 0.000 0.000 0.294 5 A C 0.190 177.804 177.584 0.051 0.000 1.057 5 A CA -0.335 51.743 52.037 0.067 0.000 0.623 5 A CB -0.588 18.457 19.000 0.075 0.000 1.338 5 A HN 0.063 nan 8.150 nan 0.000 0.464 6 G N 0.865 109.694 108.800 0.049 0.000 2.417 6 G HA2 0.489 4.449 3.960 0.000 0.000 0.285 6 G HA3 0.489 4.449 3.960 0.000 0.000 0.285 6 G C 0.721 175.640 174.900 0.031 0.000 0.715 6 G CA 1.321 46.443 45.100 0.037 0.000 1.206 6 G HN 2.413 nan 8.290 nan 0.000 0.292 7 V N -0.368 119.562 119.914 0.026 0.000 5.008 7 V HA -0.196 3.924 4.120 0.000 0.000 0.396 7 V C -0.113 175.995 176.094 0.024 0.000 0.688 7 V CA 0.644 62.957 62.300 0.021 0.000 1.527 7 V CB -1.068 30.764 31.823 0.015 0.000 1.817 7 V HN 0.750 nan 8.190 nan 0.000 0.473 8 E N 4.701 124.916 120.200 0.025 0.000 2.026 8 E HA 0.400 4.750 4.350 0.000 0.000 0.253 8 E C 0.964 177.574 176.600 0.017 0.000 1.056 8 E CA -0.609 55.806 56.400 0.025 0.000 0.927 8 E CB 1.125 30.841 29.700 0.026 0.000 1.172 8 E HN 0.782 nan 8.360 nan 0.000 0.445 9 I N 2.124 122.703 120.570 0.015 0.000 2.315 9 I HA -0.189 3.981 4.170 0.000 0.000 0.251 9 I C -1.149 174.969 176.117 0.003 0.000 1.125 9 I CA 0.686 61.990 61.300 0.007 0.000 1.392 9 I CB -1.605 36.398 38.000 0.005 0.000 1.065 9 I HN 0.265 nan 8.210 nan 0.000 0.424 10 P HA -0.001 nan 4.420 nan 0.000 0.255 10 P C -0.122 177.175 177.300 -0.004 0.000 1.161 10 P CA 0.698 63.800 63.100 0.002 0.000 0.768 10 P CB 0.225 31.932 31.700 0.012 0.000 0.746 11 R N 3.362 123.856 120.500 -0.010 0.000 3.170 11 R HA 0.241 4.581 4.340 0.000 0.000 0.257 11 R C -0.783 175.508 176.300 -0.016 0.000 1.139 11 R CA -0.433 55.660 56.100 -0.012 0.000 1.158 11 R CB 0.315 30.610 30.300 -0.008 0.000 1.269 11 R HN 0.443 nan 8.270 nan 0.000 0.459 12 N N 2.389 121.079 118.700 -0.016 0.000 3.826 12 N HA -0.062 4.678 4.740 0.000 0.000 0.123 12 N C -1.745 173.753 175.510 -0.019 0.000 0.851 12 N CA 0.675 53.714 53.050 -0.018 0.000 3.182 12 N CB -0.163 38.310 38.487 -0.023 0.000 1.179 12 N HN 0.703 nan 8.380 nan 0.000 0.801 13 K N -0.511 119.879 120.400 -0.016 0.000 1.710 13 K HA 0.456 4.776 4.320 0.000 0.000 0.264 13 K C -1.012 175.580 176.600 -0.013 0.000 0.680 13 K CA -0.726 55.552 56.287 -0.015 0.000 0.412 13 K CB 0.340 32.830 32.500 -0.016 0.000 2.242 13 K HN 0.121 nan 8.250 nan 0.000 0.759 14 R N 0.694 121.187 120.500 -0.012 0.000 2.892 14 R HA 0.383 4.723 4.340 0.000 0.000 0.265 14 R C 1.049 177.341 176.300 -0.013 0.000 1.025 14 R CA -0.300 55.792 56.100 -0.013 0.000 0.982 14 R CB 1.784 32.078 30.300 -0.011 0.000 1.185 14 R HN 0.450 nan 8.270 nan 0.000 0.484 15 V N -0.232 119.671 119.914 -0.018 0.000 2.317 15 V HA -0.190 3.930 4.120 0.000 0.000 0.251 15 V C 0.512 176.599 176.094 -0.012 0.000 1.065 15 V CA 1.968 64.255 62.300 -0.021 0.000 1.049 15 V CB -0.455 31.348 31.823 -0.034 0.000 0.651 15 V HN 0.739 nan 8.190 nan 0.000 0.450 16 D N 0.039 120.433 120.400 -0.010 0.000 2.826 16 D HA 0.264 4.904 4.640 0.000 0.000 0.247 16 D C 0.824 177.128 176.300 0.006 0.000 1.238 16 D CA 0.870 54.869 54.000 -0.002 0.000 0.894 16 D CB 0.557 41.354 40.800 -0.005 0.000 1.100 16 D HN 0.569 nan 8.370 nan 0.000 0.453 17 V N -1.066 118.853 119.914 0.009 0.000 3.474 17 V HA 0.131 4.251 4.120 0.000 0.000 0.195 17 V C 1.879 177.986 176.094 0.021 0.000 1.431 17 V CA 0.463 62.770 62.300 0.012 0.000 1.268 17 V CB -0.332 31.490 31.823 -0.003 0.000 1.195 17 V HN 0.230 nan 8.190 nan 0.000 0.542 18 A N 1.834 124.662 122.820 0.013 0.000 1.835 18 A HA 0.234 4.554 4.320 0.000 0.000 0.213 18 A C 1.639 179.256 177.584 0.056 0.000 1.210 18 A CA 1.430 53.479 52.037 0.020 0.000 0.605 18 A CB -0.661 18.341 19.000 0.004 0.000 0.860 18 A HN 0.773 nan 8.150 nan 0.000 0.447 19 L N -2.086 119.157 121.223 0.034 0.000 5.460 19 L HA -0.365 3.975 4.340 0.000 0.000 0.053 19 L C 1.470 178.376 176.870 0.061 0.000 1.851 19 L CA 1.944 56.802 54.840 0.031 0.000 1.968 19 L CB -2.026 40.041 42.059 0.014 0.000 2.385 19 L HN 0.410 nan 8.230 nan 0.000 0.852 20 T N -1.855 112.721 114.554 0.036 0.000 3.052 20 T HA -0.256 4.094 4.350 0.000 0.000 0.270 20 T C 1.243 175.969 174.700 0.043 0.000 1.181 20 T CA 1.693 63.805 62.100 0.020 0.000 1.079 20 T CB -0.736 68.117 68.868 -0.024 0.000 0.817 20 T HN 0.503 nan 8.240 nan 0.000 0.592 21 Y N 1.046 121.348 120.300 0.002 0.000 2.751 21 Y HA 0.190 4.740 4.550 -0.000 0.000 0.310 21 Y C 0.940 176.860 175.900 0.034 0.000 1.176 21 Y CA -0.565 57.544 58.100 0.014 0.000 1.360 21 Y CB -0.721 37.746 38.460 0.011 0.000 0.999 21 Y HN 0.401 nan 8.280 nan 0.000 0.532 22 I N -2.016 118.652 120.570 0.163 0.000 2.926 22 I HA -0.140 4.030 4.170 0.000 0.000 0.198 22 I C 1.174 177.392 176.117 0.168 0.000 1.339 22 I CA 0.045 61.437 61.300 0.154 0.000 0.659 22 I CB -0.231 37.832 38.000 0.105 0.000 1.805 22 I HN -0.069 nan 8.210 nan 0.000 0.995 23 Y N 0.982 121.297 120.300 0.025 0.000 2.504 23 Y HA 0.326 4.876 4.550 -0.000 0.000 0.235 23 Y C 1.561 177.459 175.900 -0.004 0.000 1.024 23 Y CA 0.254 58.359 58.100 0.008 0.000 1.161 23 Y CB -0.892 37.578 38.460 0.016 0.000 1.045 23 Y HN 0.388 nan 8.280 nan 0.000 0.480 24 G N 2.825 111.593 108.800 -0.053 0.000 2.687 24 G HA2 0.307 4.267 3.960 0.000 0.000 0.288 24 G HA3 0.307 4.267 3.960 0.000 0.000 0.288 24 G C -0.780 174.073 174.900 -0.077 0.000 0.713 24 G CA -0.061 44.954 45.100 -0.142 0.000 2.023 24 G HN 0.250 nan 8.290 nan 0.000 0.529 25 I N 1.889 122.390 120.570 -0.116 0.000 2.466 25 I HA 0.342 4.512 4.170 0.000 0.000 0.279 25 I C 0.483 176.551 176.117 -0.081 0.000 1.033 25 I CA -1.168 60.087 61.300 -0.075 0.000 1.123 25 I CB 1.174 39.143 38.000 -0.051 0.000 1.237 25 I HN 0.258 nan 8.210 nan 0.000 0.460 26 G N 6.409 115.167 108.800 -0.069 0.000 3.005 26 G HA2 0.221 4.181 3.960 0.000 0.000 0.342 26 G HA3 0.221 4.181 3.960 0.000 0.000 0.342 26 G C 1.036 175.904 174.900 -0.054 0.000 1.101 26 G CA -0.600 44.463 45.100 -0.061 0.000 1.225 26 G HN 0.707 nan 8.290 nan 0.000 0.462 27 K N 1.015 121.385 120.400 -0.050 0.000 2.476 27 K HA -0.303 4.017 4.320 0.000 0.000 0.200 27 K C 1.999 178.575 176.600 -0.039 0.000 1.043 27 K CA 1.356 57.617 56.287 -0.043 0.000 0.933 27 K CB -0.363 32.115 32.500 -0.038 0.000 0.752 27 K HN 0.397 nan 8.250 nan 0.000 0.499 28 A N 2.557 125.354 122.820 -0.038 0.000 1.829 28 A HA -0.182 4.138 4.320 0.000 0.000 0.216 28 A C 2.190 179.755 177.584 -0.033 0.000 1.207 28 A CA 1.737 53.756 52.037 -0.030 0.000 0.622 28 A CB -0.699 18.286 19.000 -0.025 0.000 0.846 28 A HN 0.391 nan 8.150 nan 0.000 0.447 29 R N -0.463 120.007 120.500 -0.049 0.000 2.244 29 R HA -0.220 4.120 4.340 0.000 0.000 0.252 29 R C 2.248 178.529 176.300 -0.031 0.000 1.177 29 R CA 1.081 57.147 56.100 -0.056 0.000 1.004 29 R CB -0.572 29.640 30.300 -0.147 0.000 0.873 29 R HN 0.590 nan 8.270 nan 0.000 0.469 30 A N 1.165 123.956 122.820 -0.049 0.000 1.873 30 A HA -0.152 4.168 4.320 0.000 0.000 0.215 30 A C 1.758 179.311 177.584 -0.052 0.000 1.186 30 A CA 1.287 53.287 52.037 -0.062 0.000 0.616 30 A CB -0.118 18.849 19.000 -0.056 0.000 0.823 30 A HN 0.037 nan 8.150 nan 0.000 0.442 31 K N 0.402 120.782 120.400 -0.033 0.000 2.551 31 K HA 0.087 4.407 4.320 0.000 0.000 0.192 31 K C 1.365 177.960 176.600 -0.008 0.000 1.027 31 K CA 0.665 56.938 56.287 -0.023 0.000 1.059 31 K CB -0.022 32.468 32.500 -0.017 0.000 0.831 31 K HN 0.697 nan 8.250 nan 0.000 0.508 32 E N -0.888 119.313 120.200 0.003 0.000 2.201 32 E HA 0.085 4.435 4.350 0.000 0.000 0.193 32 E C 1.803 178.450 176.600 0.077 0.000 0.957 32 E CA 0.483 56.911 56.400 0.047 0.000 0.858 32 E CB 0.095 29.833 29.700 0.063 0.000 0.816 32 E HN 0.254 nan 8.360 nan 0.000 0.475 33 A N 1.345 124.169 122.820 0.008 0.000 1.986 33 A HA -0.176 4.144 4.320 0.000 0.000 0.220 33 A C 2.082 179.605 177.584 -0.102 0.000 1.171 33 A CA 1.203 53.126 52.037 -0.189 0.000 0.640 33 A CB -0.262 18.455 19.000 -0.471 0.000 0.811 33 A HN 0.237 nan 8.150 nan 0.000 0.451 34 L N -1.362 119.825 121.223 -0.060 0.000 2.554 34 L HA 0.254 4.594 4.340 0.000 0.000 0.225 34 L C 1.649 178.515 176.870 -0.006 0.000 1.104 34 L CA 1.588 56.406 54.840 -0.037 0.000 0.866 34 L CB -0.141 41.893 42.059 -0.041 0.000 1.047 34 L HN 0.530 nan 8.230 nan 0.000 0.468 35 E N -0.724 119.483 120.200 0.011 0.000 2.045 35 E HA -0.106 4.244 4.350 0.000 0.000 0.195 35 E C 1.731 178.353 176.600 0.036 0.000 0.953 35 E CA -0.100 56.313 56.400 0.021 0.000 0.859 35 E CB -0.057 29.656 29.700 0.023 0.000 0.854 35 E HN 0.065 nan 8.360 nan 0.000 0.471 36 K N -0.045 120.390 120.400 0.059 0.000 2.089 36 K HA -0.144 4.176 4.320 0.000 0.000 0.210 36 K C 1.723 178.365 176.600 0.071 0.000 1.048 36 K CA 2.056 58.387 56.287 0.072 0.000 0.926 36 K CB -0.308 32.255 32.500 0.105 0.000 0.714 36 K HN 0.257 nan 8.250 nan 0.000 0.448 37 T N -2.867 111.732 114.554 0.076 0.000 3.571 37 T HA 0.298 4.648 4.350 0.000 0.000 0.217 37 T C 0.906 175.619 174.700 0.022 0.000 0.925 37 T CA 0.553 62.687 62.100 0.057 0.000 1.376 37 T CB 0.517 69.433 68.868 0.079 0.000 1.375 37 T HN 0.278 nan 8.240 nan 0.000 0.404 38 G N 0.714 109.513 108.800 -0.002 0.000 3.216 38 G HA2 0.008 3.968 3.960 0.000 0.000 0.221 38 G HA3 0.008 3.968 3.960 0.000 0.000 0.221 38 G C 0.017 174.892 174.900 -0.041 0.000 0.949 38 G CA -0.695 44.394 45.100 -0.018 0.000 0.952 38 G HN 0.378 nan 8.290 nan 0.000 0.657 39 I N 3.624 124.149 120.570 -0.075 0.000 2.906 39 I HA 0.013 4.183 4.170 0.000 0.000 0.312 39 I C 1.062 177.127 176.117 -0.087 0.000 1.169 39 I CA -0.456 60.785 61.300 -0.098 0.000 2.267 39 I CB -2.394 35.502 38.000 -0.173 0.000 1.624 39 I HN 0.436 nan 8.210 nan 0.000 1.067 40 N N 6.885 125.552 118.700 -0.056 0.000 2.146 40 N HA -0.055 4.685 4.740 0.000 0.000 0.215 40 N C -1.929 173.552 175.510 -0.048 0.000 1.313 40 N CA -0.455 52.569 53.050 -0.045 0.000 0.877 40 N CB -0.448 38.021 38.487 -0.031 0.000 1.076 40 N HN 0.177 nan 8.380 nan 0.000 0.437 41 P HA 0.129 nan 4.420 nan 0.000 0.224 41 P C 0.009 177.293 177.300 -0.026 0.000 1.159 41 P CA 0.982 64.062 63.100 -0.033 0.000 0.824 41 P CB 0.081 31.765 31.700 -0.027 0.000 0.833 42 A N 0.231 123.038 122.820 -0.022 0.000 3.004 42 A HA 0.284 4.604 4.320 0.000 0.000 0.252 42 A C -0.112 177.461 177.584 -0.018 0.000 1.802 42 A CA 0.593 52.620 52.037 -0.018 0.000 1.424 42 A CB -1.551 17.440 19.000 -0.014 0.000 1.005 42 A HN 0.065 nan 8.150 nan 0.000 0.631 43 T N 0.316 114.857 114.554 -0.021 0.000 3.050 43 T HA 0.277 4.627 4.350 0.000 0.000 0.310 43 T C -0.211 174.477 174.700 -0.020 0.000 0.978 43 T CA -0.636 61.452 62.100 -0.021 0.000 1.013 43 T CB 0.899 69.752 68.868 -0.026 0.000 1.000 43 T HN 0.443 nan 8.240 nan 0.000 0.447 44 R N 3.062 123.552 120.500 -0.016 0.000 2.507 44 R HA 0.147 4.487 4.340 0.000 0.000 0.341 44 R C 1.471 177.762 176.300 -0.016 0.000 0.960 44 R CA 0.143 56.234 56.100 -0.014 0.000 1.032 44 R CB -1.065 29.228 30.300 -0.012 0.000 0.933 44 R HN 0.565 nan 8.270 nan 0.000 0.418 45 V N 4.552 124.455 119.914 -0.017 0.000 2.265 45 V HA -0.522 3.598 4.120 0.000 0.000 0.260 45 V C 2.041 178.126 176.094 -0.014 0.000 1.084 45 V CA 2.619 64.909 62.300 -0.017 0.000 1.086 45 V CB -0.493 31.321 31.823 -0.015 0.000 0.704 45 V HN 0.849 nan 8.190 nan 0.000 0.457 46 K N 0.315 120.707 120.400 -0.013 0.000 2.097 46 K HA -0.269 4.051 4.320 0.000 0.000 0.214 46 K C 1.505 178.099 176.600 -0.010 0.000 1.052 46 K CA 2.110 58.390 56.287 -0.011 0.000 0.932 46 K CB -0.493 32.001 32.500 -0.010 0.000 0.716 46 K HN 0.863 nan 8.250 nan 0.000 0.455 47 D N 0.345 120.739 120.400 -0.011 0.000 2.398 47 D HA -0.037 4.603 4.640 0.000 0.000 0.210 47 D C 0.580 176.873 176.300 -0.013 0.000 1.094 47 D CA -0.209 53.785 54.000 -0.010 0.000 0.839 47 D CB -0.098 40.696 40.800 -0.010 0.000 0.963 47 D HN 0.001 nan 8.370 nan 0.000 0.506 48 L N 3.382 124.595 121.223 -0.016 0.000 2.949 48 L HA -0.073 4.267 4.340 0.000 0.000 0.293 48 L C -0.396 176.462 176.870 -0.019 0.000 1.021 48 L CA 1.168 55.995 54.840 -0.021 0.000 1.064 48 L CB -1.498 40.546 42.059 -0.025 0.000 1.524 48 L HN -0.073 nan 8.230 nan 0.000 0.435 49 T N 5.498 120.041 114.554 -0.018 0.000 2.588 49 T HA -0.137 4.213 4.350 0.000 0.000 0.236 49 T C 1.363 176.056 174.700 -0.012 0.000 1.027 49 T CA 0.276 62.368 62.100 -0.014 0.000 1.167 49 T CB 0.152 69.011 68.868 -0.014 0.000 1.014 49 T HN 0.574 nan 8.240 nan 0.000 0.476 50 E N 2.616 122.812 120.200 -0.007 0.000 2.219 50 E HA -0.152 4.198 4.350 0.000 0.000 0.198 50 E C 2.249 178.849 176.600 -0.000 0.000 0.998 50 E CA 1.449 57.847 56.400 -0.003 0.000 0.818 50 E CB -0.496 29.205 29.700 0.001 0.000 0.741 50 E HN 0.786 nan 8.360 nan 0.000 0.477 51 A N 0.874 123.694 122.820 -0.001 0.000 1.877 51 A HA -0.244 4.076 4.320 0.000 0.000 0.216 51 A C 2.026 179.609 177.584 -0.003 0.000 1.186 51 A CA 1.735 53.773 52.037 0.003 0.000 0.620 51 A CB -0.463 18.539 19.000 0.003 0.000 0.822 51 A HN 0.278 nan 8.150 nan 0.000 0.443 52 E N -0.204 119.986 120.200 -0.017 0.000 2.031 52 E HA -0.133 4.216 4.350 0.000 0.000 0.193 52 E C 2.013 178.589 176.600 -0.039 0.000 0.994 52 E CA 1.335 57.711 56.400 -0.039 0.000 0.800 52 E CB -0.526 29.143 29.700 -0.051 0.000 0.752 52 E HN 0.349 nan 8.360 nan 0.000 0.447 53 V N 1.990 121.889 119.914 -0.026 0.000 2.226 53 V HA -0.361 3.759 4.120 0.000 0.000 0.254 53 V C 2.634 178.728 176.094 -0.000 0.000 1.065 53 V CA 2.399 64.689 62.300 -0.017 0.000 1.039 53 V CB -1.336 30.483 31.823 -0.007 0.000 0.653 53 V HN 0.328 nan 8.190 nan 0.000 0.450 54 V N 1.606 121.528 119.914 0.014 0.000 2.214 54 V HA -0.324 3.796 4.120 0.000 0.000 0.245 54 V C 2.597 178.727 176.094 0.060 0.000 1.047 54 V CA 2.652 64.974 62.300 0.035 0.000 0.998 54 V CB -1.406 30.438 31.823 0.034 0.000 0.633 54 V HN 0.650 nan 8.190 nan 0.000 0.446 55 R N 0.456 120.994 120.500 0.062 0.000 2.174 55 R HA -0.186 4.154 4.340 0.000 0.000 0.253 55 R C 2.088 178.489 176.300 0.169 0.000 1.165 55 R CA 2.116 58.286 56.100 0.116 0.000 0.984 55 R CB -1.060 29.295 30.300 0.093 0.000 0.873 55 R HN 0.481 nan 8.270 nan 0.000 0.456 56 L N 1.082 122.320 121.223 0.026 0.000 2.068 56 L HA 0.044 4.384 4.340 0.000 0.000 0.204 56 L C 2.570 179.505 176.870 0.108 0.000 1.076 56 L CA 1.286 56.083 54.840 -0.072 0.000 0.753 56 L CB -1.093 40.857 42.059 -0.182 0.000 0.910 56 L HN 0.136 nan 8.230 nan 0.000 0.439 57 R N 0.277 120.824 120.500 0.079 0.000 2.326 57 R HA -0.226 4.114 4.340 0.000 0.000 0.216 57 R C 1.876 178.267 176.300 0.152 0.000 1.064 57 R CA 1.816 57.972 56.100 0.093 0.000 0.827 57 R CB -0.772 29.569 30.300 0.068 0.000 0.809 57 R HN 0.284 nan 8.270 nan 0.000 0.430 58 E N 0.307 120.598 120.200 0.152 0.000 2.267 58 E HA -0.201 4.149 4.350 0.000 0.000 0.197 58 E C 1.569 178.325 176.600 0.261 0.000 0.998 58 E CA 0.762 57.263 56.400 0.169 0.000 0.830 58 E CB -0.647 29.128 29.700 0.125 0.000 0.751 58 E HN 0.401 nan 8.360 nan 0.000 0.491 59 Y N 1.609 121.989 120.300 0.133 0.000 1.929 59 Y HA -0.334 4.216 4.550 0.000 0.000 0.247 59 Y C 2.058 178.141 175.900 0.306 0.000 1.176 59 Y CA 2.642 60.841 58.100 0.164 0.000 1.075 59 Y CB -0.230 38.241 38.460 0.019 0.000 0.907 59 Y HN 0.042 nan 8.280 nan 0.000 0.499 60 V N -1.223 118.873 119.914 0.305 0.000 3.121 60 V HA 0.290 4.410 4.120 0.000 0.000 0.344 60 V C 1.147 177.429 176.094 0.313 0.000 1.390 60 V CA 0.784 63.237 62.300 0.255 0.000 1.177 60 V CB 0.287 32.019 31.823 -0.152 0.000 1.163 60 V HN 0.435 nan 8.190 nan 0.000 0.484 61 E N 1.691 122.051 120.200 0.266 0.000 2.030 61 E HA 0.043 4.393 4.350 0.000 0.000 0.189 61 E C 1.239 177.941 176.600 0.169 0.000 0.974 61 E CA 0.861 57.369 56.400 0.180 0.000 0.807 61 E CB -0.107 29.671 29.700 0.130 0.000 0.771 61 E HN 0.710 nan 8.360 nan 0.000 0.451 62 N N -0.533 118.259 118.700 0.154 0.000 2.445 62 N HA -0.013 4.727 4.740 0.000 0.000 0.264 62 N C 0.397 175.911 175.510 0.007 0.000 1.227 62 N CA 1.154 54.244 53.050 0.066 0.000 0.963 62 N CB 1.062 39.565 38.487 0.025 0.000 1.188 62 N HN 0.338 nan 8.380 nan 0.000 0.491 63 T N 0.668 115.162 114.554 -0.100 0.000 12.001 63 T HA -0.237 4.113 4.350 0.000 0.000 0.418 63 T C -0.197 174.362 174.700 -0.236 0.000 1.451 63 T CA 1.330 63.273 62.100 -0.261 0.000 2.406 63 T CB -1.421 67.124 68.868 -0.539 0.000 2.860 63 T HN 0.602 nan 8.240 nan 0.000 0.883 64 W N 4.708 125.995 121.300 -0.022 0.000 2.666 64 W HA 0.360 5.020 4.660 0.000 0.000 0.365 64 W C 0.453 176.973 176.519 0.002 0.000 1.224 64 W CA -0.333 57.004 57.345 -0.014 0.000 1.515 64 W CB 0.055 29.506 29.460 -0.015 0.000 1.562 64 W HN 0.271 nan 8.180 nan 0.000 0.455 65 K N 5.012 125.508 120.400 0.160 0.000 2.249 65 K HA 0.491 4.811 4.320 0.000 0.000 0.280 65 K C 0.044 176.719 176.600 0.125 0.000 1.033 65 K CA -0.377 55.975 56.287 0.107 0.000 0.946 65 K CB 1.210 33.743 32.500 0.055 0.000 1.005 65 K HN 0.423 nan 8.250 nan 0.000 0.469 66 L N -1.602 119.683 121.223 0.104 0.000 2.948 66 L HA 0.219 4.559 4.340 0.000 0.000 0.315 66 L C 0.726 177.657 176.870 0.102 0.000 0.800 66 L CA -0.670 54.229 54.840 0.098 0.000 1.109 66 L CB -0.339 41.781 42.059 0.101 0.000 1.717 66 L HN 0.493 nan 8.230 nan 0.000 0.349 67 E N 0.392 120.668 120.200 0.127 0.000 3.989 67 E HA -0.276 4.074 4.350 0.000 0.000 0.213 67 E C 1.402 178.083 176.600 0.135 0.000 1.243 67 E CA 3.653 60.154 56.400 0.169 0.000 2.156 67 E CB -1.898 27.877 29.700 0.125 0.000 1.852 67 E HN 1.421 nan 8.360 nan 0.000 0.298 68 G N 0.123 108.972 108.800 0.081 0.000 2.408 68 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 68 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 68 G C 1.299 176.232 174.900 0.054 0.000 1.150 68 G CA 1.021 46.152 45.100 0.051 0.000 0.776 68 G HN 0.501 nan 8.290 nan 0.000 0.542 69 E N 0.208 120.445 120.200 0.061 0.000 2.274 69 E HA 0.002 4.352 4.350 0.000 0.000 0.194 69 E C 2.534 179.169 176.600 0.059 0.000 0.996 69 E CA 0.126 56.557 56.400 0.052 0.000 0.840 69 E CB -0.120 29.610 29.700 0.050 0.000 0.772 69 E HN 0.446 nan 8.360 nan 0.000 0.491 70 L N 0.694 121.969 121.223 0.086 0.000 2.012 70 L HA -0.207 4.133 4.340 0.000 0.000 0.210 70 L C 2.530 179.456 176.870 0.093 0.000 1.073 70 L CA 1.043 55.941 54.840 0.097 0.000 0.748 70 L CB -0.664 41.493 42.059 0.163 0.000 0.891 70 L HN 0.040 nan 8.230 nan 0.000 0.431 71 R N 0.534 121.093 120.500 0.099 0.000 2.117 71 R HA -0.183 4.157 4.340 0.000 0.000 0.243 71 R C 2.332 178.652 176.300 0.033 0.000 1.143 71 R CA 1.525 57.662 56.100 0.061 0.000 0.968 71 R CB -1.106 29.214 30.300 0.033 0.000 0.863 71 R HN 0.453 nan 8.270 nan 0.000 0.444 72 A N 1.467 124.305 122.820 0.031 0.000 1.863 72 A HA -0.296 4.024 4.320 0.000 0.000 0.218 72 A C 2.184 179.772 177.584 0.008 0.000 1.233 72 A CA 2.105 54.152 52.037 0.016 0.000 0.655 72 A CB -0.699 18.312 19.000 0.019 0.000 0.839 72 A HN 0.281 nan 8.150 nan 0.000 0.454 73 E N -0.272 119.935 120.200 0.012 0.000 2.070 73 E HA -0.140 4.210 4.350 0.000 0.000 0.197 73 E C 1.883 178.480 176.600 -0.005 0.000 1.004 73 E CA 1.408 57.810 56.400 0.003 0.000 0.805 73 E CB -0.791 28.913 29.700 0.007 0.000 0.744 73 E HN 0.307 nan 8.360 nan 0.000 0.451 74 V N 1.123 121.040 119.914 0.005 0.000 2.255 74 V HA -0.439 3.681 4.120 0.000 0.000 0.258 74 V C 2.326 178.399 176.094 -0.035 0.000 1.069 74 V CA 2.893 65.191 62.300 -0.003 0.000 1.082 74 V CB -1.631 30.200 31.823 0.014 0.000 0.707 74 V HN 0.483 nan 8.190 nan 0.000 0.466 75 A N -0.087 122.712 122.820 -0.035 0.000 1.834 75 A HA -0.144 4.176 4.320 0.000 0.000 0.216 75 A C 2.484 180.030 177.584 -0.062 0.000 1.203 75 A CA 3.306 55.309 52.037 -0.056 0.000 0.621 75 A CB -1.362 17.615 19.000 -0.038 0.000 0.841 75 A HN 0.916 nan 8.150 nan 0.000 0.446 76 A N 0.454 123.251 122.820 -0.037 0.000 1.893 76 A HA -0.378 3.942 4.320 0.000 0.000 0.222 76 A C 1.955 179.516 177.584 -0.038 0.000 1.309 76 A CA 2.428 54.447 52.037 -0.030 0.000 0.681 76 A CB -1.289 17.701 19.000 -0.016 0.000 0.842 76 A HN 0.707 nan 8.150 nan 0.000 0.468 77 N N 0.405 119.084 118.700 -0.036 0.000 2.004 77 N HA -0.229 4.511 4.740 0.000 0.000 0.196 77 N C 1.964 177.438 175.510 -0.059 0.000 1.080 77 N CA 2.180 55.211 53.050 -0.032 0.000 0.881 77 N CB -1.031 37.443 38.487 -0.022 0.000 1.073 77 N HN 0.793 nan 8.380 nan 0.000 0.439 78 I N -0.147 120.346 120.570 -0.128 0.000 2.044 78 I HA -0.303 3.867 4.170 0.000 0.000 0.234 78 I C 2.441 178.321 176.117 -0.396 0.000 1.031 78 I CA 1.785 62.848 61.300 -0.395 0.000 1.305 78 I CB -0.637 37.057 38.000 -0.510 0.000 1.026 78 I HN 0.065 nan 8.210 nan 0.000 0.392 79 K N 1.364 121.601 120.400 -0.272 0.000 2.089 79 K HA -0.276 4.044 4.320 0.000 0.000 0.210 79 K C 2.378 178.936 176.600 -0.070 0.000 1.048 79 K CA 2.306 58.501 56.287 -0.154 0.000 0.926 79 K CB -0.491 31.951 32.500 -0.096 0.000 0.714 79 K HN 0.464 nan 8.250 nan 0.000 0.448 80 R N 0.052 120.521 120.500 -0.051 0.000 2.193 80 R HA -0.087 4.253 4.340 0.000 0.000 0.229 80 R C 2.029 178.335 176.300 0.010 0.000 1.110 80 R CA 0.686 56.776 56.100 -0.016 0.000 0.988 80 R CB 0.018 30.309 30.300 -0.015 0.000 0.871 80 R HN 0.070 nan 8.270 nan 0.000 0.458 81 L N 0.260 121.504 121.223 0.034 0.000 2.209 81 L HA -0.048 4.292 4.340 0.000 0.000 0.207 81 L C 2.188 179.129 176.870 0.118 0.000 1.094 81 L CA 1.220 56.120 54.840 0.101 0.000 0.790 81 L CB -0.337 41.865 42.059 0.238 0.000 0.932 81 L HN 0.269 nan 8.230 nan 0.000 0.447 82 M N -2.577 117.101 119.600 0.130 0.000 2.476 82 M HA 0.071 4.551 4.480 0.000 0.000 0.262 82 M C 1.396 177.729 176.300 0.055 0.000 1.111 82 M CA 1.188 56.558 55.300 0.116 0.000 1.127 82 M CB -1.071 31.622 32.600 0.155 0.000 1.376 82 M HN 0.063 nan 8.290 nan 0.000 0.465 83 D N 1.869 122.289 120.400 0.032 0.000 2.312 83 D HA 0.072 4.712 4.640 0.000 0.000 0.211 83 D C 1.334 177.647 176.300 0.020 0.000 0.964 83 D CA 0.762 54.773 54.000 0.019 0.000 0.877 83 D CB 0.232 41.036 40.800 0.007 0.000 0.924 83 D HN 0.674 nan 8.370 nan 0.000 0.515 84 I N -4.510 116.076 120.570 0.027 0.000 4.787 84 I HA 0.578 4.748 4.170 0.000 0.000 0.181 84 I C 0.852 176.986 176.117 0.029 0.000 1.094 84 I CA -0.761 60.553 61.300 0.024 0.000 1.670 84 I CB 0.716 38.728 38.000 0.020 0.000 1.325 84 I HN -0.219 nan 8.210 nan 0.000 0.439 85 G N 0.941 109.758 108.800 0.027 0.000 4.849 85 G HA2 0.373 4.333 3.960 0.000 0.000 0.247 85 G HA3 0.373 4.333 3.960 0.000 0.000 0.247 85 G C -0.923 173.996 174.900 0.032 0.000 1.128 85 G CA -0.091 45.027 45.100 0.031 0.000 0.864 85 G HN 0.654 nan 8.290 nan 0.000 0.567 86 C N 1.343 120.652 119.300 0.015 0.000 2.388 86 C HA 0.565 5.025 4.460 0.000 0.000 0.362 86 C C 1.955 176.919 174.990 -0.043 0.000 1.266 86 C CA -0.876 58.124 59.018 -0.029 0.000 2.028 86 C CB -0.167 27.522 27.740 -0.086 0.000 2.440 86 C HN 0.706 nan 8.230 nan 0.000 0.547 87 Y N 3.683 123.961 120.300 -0.037 0.000 2.200 87 Y HA 0.027 4.577 4.550 0.000 0.000 0.290 87 Y C 2.330 178.166 175.900 -0.106 0.000 1.137 87 Y CA 1.791 59.856 58.100 -0.058 0.000 1.163 87 Y CB -0.757 37.680 38.460 -0.039 0.000 0.988 87 Y HN 0.719 nan 8.280 nan 0.000 0.518 88 R N 0.919 120.877 120.500 -0.903 0.000 2.211 88 R HA -0.114 4.226 4.340 0.000 0.000 0.240 88 R C 2.296 178.272 176.300 -0.541 0.000 1.144 88 R CA 1.074 56.797 56.100 -0.629 0.000 0.992 88 R CB -0.778 29.141 30.300 -0.635 0.000 0.869 88 R HN 0.675 nan 8.270 nan 0.000 0.462 89 G N 0.357 108.891 108.800 -0.444 0.000 2.422 89 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 89 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 89 G C 1.233 175.830 174.900 -0.505 0.000 1.140 89 G CA 0.172 44.958 45.100 -0.524 0.000 0.775 89 G HN 0.274 nan 8.290 nan 0.000 0.545 90 L N -0.034 121.051 121.223 -0.230 0.000 2.627 90 L HA 0.203 4.543 4.340 0.000 0.000 0.233 90 L C 2.552 179.347 176.870 -0.126 0.000 1.144 90 L CA -0.226 54.548 54.840 -0.110 0.000 0.892 90 L CB 0.018 42.069 42.059 -0.013 0.000 1.039 90 L HN 0.105 nan 8.230 nan 0.000 0.442 91 R N -0.544 119.796 120.500 -0.266 0.000 1.986 91 R HA -0.009 4.331 4.340 0.000 0.000 0.208 91 R C 2.185 178.413 176.300 -0.120 0.000 1.376 91 R CA 1.209 57.213 56.100 -0.160 0.000 1.075 91 R CB -1.009 29.209 30.300 -0.138 0.000 0.925 91 R HN 0.394 nan 8.270 nan 0.000 0.475 92 H N 0.893 119.962 119.070 -0.002 0.000 2.357 92 H HA -0.096 4.460 4.556 0.000 0.000 0.296 92 H C 0.995 176.325 175.328 0.003 0.000 1.108 92 H CA 1.287 57.334 56.048 -0.002 0.000 1.273 92 H CB -0.470 29.284 29.762 -0.013 0.000 1.367 92 H HN -0.029 nan 8.280 nan 0.000 0.498 93 R N 0.946 121.683 120.500 0.395 0.000 3.266 93 R HA 0.181 4.521 4.340 0.000 0.000 0.224 93 R C -0.464 175.882 176.300 0.076 0.000 1.525 93 R CA -0.117 56.134 56.100 0.253 0.000 1.364 93 R CB -0.088 30.375 30.300 0.271 0.000 1.276 93 R HN 0.307 nan 8.270 nan 0.000 0.660 94 R N 0.996 121.533 120.500 0.062 0.000 2.551 94 R HA -0.011 4.329 4.340 0.000 0.000 0.038 94 R C 0.444 176.763 176.300 0.032 0.000 0.500 94 R CA 0.575 56.694 56.100 0.033 0.000 0.753 94 R CB -0.612 29.695 30.300 0.013 0.000 0.841 94 R HN 0.715 nan 8.270 nan 0.000 0.586 95 G N 1.597 110.425 108.800 0.046 0.000 2.168 95 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 95 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 95 G C 0.159 175.080 174.900 0.036 0.000 0.977 95 G CA 0.774 45.898 45.100 0.040 0.000 0.659 95 G HN 0.147 nan 8.290 nan 0.000 0.533 96 L N 1.718 122.961 121.223 0.032 0.000 2.290 96 L HA 0.365 4.705 4.340 0.000 0.000 0.284 96 L C -1.587 175.302 176.870 0.032 0.000 1.078 96 L CA -2.167 52.687 54.840 0.023 0.000 0.815 96 L CB 0.911 42.975 42.059 0.008 0.000 1.162 96 L HN -0.078 nan 8.230 nan 0.000 0.435 97 P HA -0.024 nan 4.420 nan 0.000 0.263 97 P C 0.258 177.577 177.300 0.031 0.000 1.276 97 P CA -0.182 62.939 63.100 0.035 0.000 0.986 97 P CB 0.357 32.074 31.700 0.028 0.000 1.105 98 V N 1.816 121.755 119.914 0.041 0.000 2.107 98 V HA 0.059 4.179 4.120 0.000 0.000 0.229 98 V C 1.245 177.350 176.094 0.018 0.000 1.545 98 V CA 0.604 62.919 62.300 0.024 0.000 1.546 98 V CB -1.609 30.259 31.823 0.074 0.000 1.542 98 V HN 0.352 nan 8.190 nan 0.000 0.492 99 R N 2.173 122.685 120.500 0.020 0.000 2.561 99 R HA 0.424 4.764 4.340 0.000 0.000 0.213 99 R C 1.161 177.481 176.300 0.032 0.000 0.885 99 R CA 0.646 56.758 56.100 0.021 0.000 1.002 99 R CB 0.462 30.774 30.300 0.021 0.000 1.432 99 R HN 1.209 nan 8.270 nan 0.000 0.651 100 G N 1.901 110.729 108.800 0.047 0.000 2.636 100 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 100 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 100 G C -0.362 174.566 174.900 0.048 0.000 1.018 100 G CA 0.652 45.794 45.100 0.071 0.000 1.308 100 G HN 0.371 nan 8.290 nan 0.000 0.514 101 Q N 0.207 120.029 119.800 0.036 0.000 1.915 101 Q HA 0.454 4.794 4.340 0.000 0.000 0.153 101 Q C 1.462 177.473 176.000 0.018 0.000 0.480 101 Q CA -0.101 55.717 55.803 0.024 0.000 0.723 101 Q CB 0.438 29.187 28.738 0.019 0.000 0.940 101 Q HN 0.457 nan 8.270 nan 0.000 0.357 102 R N 0.479 120.988 120.500 0.015 0.000 2.981 102 R HA 0.713 5.053 4.340 0.000 0.000 0.228 102 R C -0.595 175.710 176.300 0.010 0.000 1.421 102 R CA -0.159 55.947 56.100 0.010 0.000 1.073 102 R CB 1.079 31.384 30.300 0.008 0.000 1.568 102 R HN 0.521 nan 8.270 nan 0.000 0.514 103 T N -2.497 112.060 114.554 0.006 0.000 2.952 103 T HA 0.398 4.748 4.350 0.000 0.000 0.305 103 T C -0.338 174.364 174.700 0.004 0.000 1.064 103 T CA -0.942 61.160 62.100 0.005 0.000 1.008 103 T CB 1.901 70.769 68.868 0.000 0.000 1.078 103 T HN 0.647 nan 8.240 nan 0.000 0.459 104 R N 1.130 121.632 120.500 0.004 0.000 2.974 104 R HA -0.206 4.134 4.340 0.000 0.000 0.258 104 R C 0.044 176.346 176.300 0.004 0.000 0.892 104 R CA 1.318 57.421 56.100 0.004 0.000 0.664 104 R CB -1.626 28.675 30.300 0.002 0.000 1.478 104 R HN 1.188 nan 8.270 nan 0.000 0.498 105 T N -0.159 114.398 114.554 0.006 0.000 3.345 105 T HA 0.143 4.493 4.350 0.000 0.000 0.273 105 T C -0.759 173.945 174.700 0.007 0.000 0.853 105 T CA 0.329 62.432 62.100 0.006 0.000 0.812 105 T CB 0.102 68.973 68.868 0.005 0.000 1.246 105 T HN 0.567 nan 8.240 nan 0.000 0.737 106 N N -0.500 118.205 118.700 0.008 0.000 5.360 106 N HA 0.424 5.164 4.740 0.000 0.000 0.154 106 N C -0.099 175.418 175.510 0.011 0.000 1.009 106 N CA 0.534 53.589 53.050 0.009 0.000 1.167 106 N CB 1.205 39.698 38.487 0.009 0.000 1.517 106 N HN 0.202 nan 8.380 nan 0.000 0.911 107 A N 2.501 125.328 122.820 0.012 0.000 1.969 107 A HA 0.204 4.524 4.320 0.000 0.000 0.205 107 A C 0.723 178.317 177.584 0.016 0.000 1.364 107 A CA 0.262 52.308 52.037 0.014 0.000 0.756 107 A CB -0.093 18.916 19.000 0.014 0.000 0.988 107 A HN 0.580 nan 8.150 nan 0.000 0.490 108 R N 1.747 122.256 120.500 0.015 0.000 0.940 108 R HA -0.114 4.226 4.340 0.000 0.000 0.157 108 R C 0.146 176.457 176.300 0.018 0.000 0.371 108 R CA 1.167 57.277 56.100 0.016 0.000 0.233 108 R CB -1.911 28.398 30.300 0.014 0.000 1.763 108 R HN 0.673 nan 8.270 nan 0.000 0.593 109 T N -1.894 112.672 114.554 0.020 0.000 3.272 109 T HA 0.145 4.495 4.350 0.000 0.000 0.247 109 T C 1.487 176.204 174.700 0.028 0.000 0.990 109 T CA -0.044 62.070 62.100 0.024 0.000 1.213 109 T CB 0.186 69.069 68.868 0.024 0.000 1.124 109 T HN 0.155 nan 8.240 nan 0.000 0.401 110 R N 1.224 121.743 120.500 0.031 0.000 2.015 110 R HA 0.419 4.759 4.340 0.000 0.000 0.212 110 R C 2.305 178.622 176.300 0.029 0.000 1.304 110 R CA 0.897 57.018 56.100 0.035 0.000 1.040 110 R CB -0.278 30.050 30.300 0.046 0.000 0.915 110 R HN 0.158 nan 8.270 nan 0.000 0.465 111 K N -0.816 119.600 120.400 0.027 0.000 1.986 111 K HA 0.223 4.543 4.320 0.000 0.000 0.215 111 K C 0.883 177.494 176.600 0.018 0.000 1.033 111 K CA 1.264 57.564 56.287 0.022 0.000 0.962 111 K CB -0.270 32.242 32.500 0.020 0.000 0.755 111 K HN 0.359 nan 8.250 nan 0.000 0.444 112 G N -0.566 108.244 108.800 0.017 0.000 2.233 112 G HA2 -0.092 3.868 3.960 0.000 0.000 0.162 112 G HA3 -0.092 3.868 3.960 0.000 0.000 0.162 112 G C -2.408 172.500 174.900 0.013 0.000 1.327 112 G CA -0.554 44.555 45.100 0.015 0.000 1.187 112 G HN 0.126 nan 8.290 nan 0.000 0.479 113 P HA 0.077 nan 4.420 nan 0.000 0.242 113 P C 0.290 177.596 177.300 0.009 0.000 1.395 113 P CA 1.692 64.798 63.100 0.010 0.000 1.126 113 P CB -0.120 31.586 31.700 0.009 0.000 0.577 114 R N -3.435 117.070 120.500 0.008 0.000 2.709 114 R HA 0.656 4.996 4.340 0.000 0.000 0.270 114 R C -1.513 174.791 176.300 0.007 0.000 1.038 114 R CA -1.146 54.958 56.100 0.008 0.000 0.872 114 R CB 0.901 31.206 30.300 0.007 0.000 1.259 114 R HN -0.045 nan 8.270 nan 0.000 0.473 115 K N 1.556 121.960 120.400 0.006 0.000 2.471 115 K HA 0.403 4.723 4.320 0.000 0.000 0.252 115 K C -1.093 175.510 176.600 0.005 0.000 0.938 115 K CA -0.498 55.793 56.287 0.006 0.000 0.796 115 K CB 2.558 35.062 32.500 0.006 0.000 1.161 115 K HN 0.773 nan 8.250 nan 0.000 0.425 116 T N 1.265 115.822 114.554 0.005 0.000 2.881 116 T HA 0.390 4.740 4.350 0.000 0.000 0.278 116 T C 1.127 175.829 174.700 0.004 0.000 0.982 116 T CA -0.541 61.562 62.100 0.004 0.000 0.989 116 T CB 1.438 70.308 68.868 0.004 0.000 1.058 116 T HN 0.302 nan 8.240 nan 0.000 0.529 117 V N -0.685 119.231 119.914 0.003 0.000 3.671 117 V HA 0.775 4.895 4.120 0.000 0.000 0.202 117 V C 0.673 176.769 176.094 0.002 0.000 1.188 117 V CA 0.512 62.814 62.300 0.003 0.000 1.325 117 V CB -0.470 31.355 31.823 0.003 0.000 1.470 117 V HN 1.053 nan 8.190 nan 0.000 0.520 118 A N -1.021 121.800 122.820 0.002 0.000 5.972 118 A HA 0.756 5.076 4.320 0.000 0.000 0.138 118 A C -0.275 177.310 177.584 0.002 0.000 0.987 118 A CA 0.259 52.297 52.037 0.002 0.000 1.278 118 A CB 0.224 19.225 19.000 0.002 0.000 2.349 118 A HN 1.776 nan 8.150 nan 0.000 1.122 119 G N -0.037 108.764 108.800 0.001 0.000 2.473 119 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 119 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 119 G C -1.393 173.507 174.900 0.001 0.000 1.575 119 G CA -0.643 44.458 45.100 0.001 0.000 0.846 119 G HN 0.611 nan 8.290 nan 0.000 0.585 120 K N 1.362 121.763 120.400 0.001 0.000 2.434 120 K HA -0.062 4.258 4.320 0.000 0.000 0.266 120 K C 0.318 176.918 176.600 0.001 0.000 1.096 120 K CA 0.295 56.583 56.287 0.000 0.000 1.182 120 K CB 0.265 32.765 32.500 0.000 0.000 0.813 120 K HN 0.361 nan 8.250 nan 0.000 0.490 121 K N 3.810 124.210 120.400 0.001 0.000 2.264 121 K HA -0.172 4.148 4.320 0.000 0.000 0.262 121 K C 0.693 177.294 176.600 0.000 0.000 1.247 121 K CA 0.659 56.947 56.287 0.001 0.000 1.248 121 K CB -0.317 32.184 32.500 0.001 0.000 0.825 121 K HN 0.569 nan 8.250 nan 0.000 0.468 122 K N -0.272 120.128 120.400 0.001 0.000 3.115 122 K HA -0.109 4.211 4.320 0.000 0.000 0.241 122 K C -0.854 175.746 176.600 0.000 0.000 1.362 122 K CA 0.915 57.202 56.287 0.001 0.000 0.754 122 K CB -1.653 30.848 32.500 0.000 0.000 2.065 122 K HN 0.537 nan 8.250 nan 0.000 0.543 123 A N 1.883 124.703 122.820 0.001 0.000 2.438 123 A HA 0.478 4.798 4.320 0.000 0.000 0.280 123 A C -1.255 176.329 177.584 0.001 0.000 1.160 123 A CA -0.631 51.406 52.037 0.001 0.000 0.821 123 A CB -0.233 18.767 19.000 0.001 0.000 1.101 123 A HN 0.313 nan 8.150 nan 0.000 0.515 124 P HA 0.178 nan 4.420 nan 0.000 0.323 124 P C 0.926 178.227 177.300 0.001 0.000 1.374 124 P CA 0.077 63.177 63.100 0.001 0.000 0.798 124 P CB 0.333 32.033 31.700 0.000 0.000 1.763 125 R N -1.769 118.731 120.500 0.001 0.000 2.551 125 R HA 0.187 4.527 4.340 0.000 0.000 0.202 125 R C 0.412 176.713 176.300 0.001 0.000 0.861 125 R CA 0.202 56.303 56.100 0.001 0.000 1.018 125 R CB 0.392 30.692 30.300 0.001 0.000 1.435 125 R HN 0.449 nan 8.270 nan 0.000 0.659 126 K N 0.000 120.400 120.400 0.001 0.000 2.780 126 K HA 0.000 4.320 4.320 0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543