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 1pnx_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 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 1.911 122.418 120.500 0.011 0.000 2.449 3 R HA 0.420 4.760 4.340 0.000 0.000 0.296 3 R C 0.140 176.454 176.300 0.025 0.000 1.047 3 R CA 0.231 56.342 56.100 0.018 0.000 1.018 3 R CB 0.400 30.709 30.300 0.015 0.000 0.962 3 R HN 0.698 nan 8.270 nan 0.000 0.428 4 I N 1.081 121.672 120.570 0.035 0.000 5.140 4 I HA 0.181 4.351 4.170 0.000 0.000 0.235 4 I C 0.908 177.050 176.117 0.041 0.000 0.959 4 I CA -0.221 61.103 61.300 0.040 0.000 1.873 4 I CB -0.223 37.810 38.000 0.056 0.000 1.501 4 I HN 0.590 nan 8.210 nan 0.000 0.467 5 A N 0.474 123.327 122.820 0.055 0.000 2.249 5 A HA 0.475 4.795 4.320 0.000 0.000 0.281 5 A C 0.587 178.200 177.584 0.049 0.000 1.127 5 A CA 0.205 52.275 52.037 0.055 0.000 0.833 5 A CB -0.619 18.428 19.000 0.078 0.000 1.140 5 A HN 0.579 nan 8.150 nan 0.000 0.502 6 G N -0.461 108.367 108.800 0.046 0.000 2.641 6 G HA2 0.338 4.298 3.960 0.000 0.000 0.293 6 G HA3 0.338 4.298 3.960 0.000 0.000 0.293 6 G C 0.699 175.620 174.900 0.034 0.000 0.541 6 G CA 1.325 46.446 45.100 0.035 0.000 1.196 6 G HN 2.446 nan 8.290 nan 0.000 0.237 7 V N -1.411 118.519 119.914 0.027 0.000 4.935 7 V HA -0.199 3.921 4.120 0.000 0.000 0.273 7 V C 0.022 176.137 176.094 0.035 0.000 0.517 7 V CA 1.512 63.827 62.300 0.025 0.000 0.745 7 V CB -2.110 29.722 31.823 0.016 0.000 0.647 7 V HN 0.716 nan 8.190 nan 0.000 1.220 8 E N 1.109 121.335 120.200 0.043 0.000 2.200 8 E HA 0.733 5.083 4.350 0.000 0.000 0.283 8 E C -0.010 176.614 176.600 0.040 0.000 1.015 8 E CA -0.458 55.975 56.400 0.056 0.000 0.819 8 E CB 1.630 31.373 29.700 0.071 0.000 1.081 8 E HN 0.756 nan 8.360 nan 0.000 0.397 9 I N 2.922 123.513 120.570 0.035 0.000 2.917 9 I HA 0.160 4.330 4.170 0.000 0.000 0.292 9 I C -2.328 173.776 176.117 -0.022 0.000 1.510 9 I CA -1.541 59.764 61.300 0.009 0.000 0.858 9 I CB 0.880 38.883 38.000 0.004 0.000 1.862 9 I HN 0.097 nan 8.210 nan 0.000 0.615 10 P HA 0.416 nan 4.420 nan 0.000 0.282 10 P C -0.496 176.729 177.300 -0.125 0.000 1.274 10 P CA -0.233 62.791 63.100 -0.126 0.000 0.770 10 P CB 1.666 33.328 31.700 -0.064 0.000 0.867 11 R N 3.018 123.416 120.500 -0.171 0.000 2.799 11 R HA 0.285 4.625 4.340 0.000 0.000 0.270 11 R C 0.397 176.627 176.300 -0.116 0.000 1.010 11 R CA -0.609 55.425 56.100 -0.111 0.000 0.916 11 R CB 1.012 31.270 30.300 -0.070 0.000 1.228 11 R HN 0.423 nan 8.270 nan 0.000 0.469 12 N N 0.890 119.547 118.700 -0.072 0.000 2.753 12 N HA -0.181 4.559 4.740 0.000 0.000 0.251 12 N C -1.342 174.134 175.510 -0.056 0.000 1.097 12 N CA 1.537 54.554 53.050 -0.055 0.000 0.786 12 N CB -0.155 38.303 38.487 -0.049 0.000 1.137 12 N HN 0.561 nan 8.380 nan 0.000 0.566 13 K N -0.009 120.349 120.400 -0.069 0.000 2.409 13 K HA 0.407 4.727 4.320 0.000 0.000 0.252 13 K C -0.162 176.423 176.600 -0.024 0.000 1.036 13 K CA -0.758 55.500 56.287 -0.049 0.000 0.871 13 K CB 1.501 33.952 32.500 -0.082 0.000 1.374 13 K HN 0.037 nan 8.250 nan 0.000 0.459 14 R N 0.583 121.084 120.500 0.002 0.000 2.640 14 R HA -0.041 4.299 4.340 0.000 0.000 0.270 14 R C 1.311 177.624 176.300 0.021 0.000 1.024 14 R CA -0.237 55.872 56.100 0.016 0.000 1.085 14 R CB 0.101 30.417 30.300 0.028 0.000 0.963 14 R HN 0.337 nan 8.270 nan 0.000 0.426 15 V N 2.589 122.518 119.914 0.026 0.000 2.332 15 V HA -0.324 3.796 4.120 0.000 0.000 0.248 15 V C 1.617 177.748 176.094 0.063 0.000 1.055 15 V CA 2.331 64.654 62.300 0.039 0.000 1.038 15 V CB -0.757 31.092 31.823 0.043 0.000 0.651 15 V HN 0.854 nan 8.190 nan 0.000 0.450 16 D N 0.917 121.356 120.400 0.066 0.000 2.095 16 D HA -0.192 4.448 4.640 0.000 0.000 0.192 16 D C 2.018 178.374 176.300 0.094 0.000 0.990 16 D CA 1.677 55.724 54.000 0.078 0.000 0.836 16 D CB -1.306 39.532 40.800 0.064 0.000 0.979 16 D HN 0.233 nan 8.370 nan 0.000 0.447 17 V N 1.355 121.326 119.914 0.094 0.000 2.252 17 V HA -0.359 3.761 4.120 0.000 0.000 0.255 17 V C 2.731 178.971 176.094 0.243 0.000 1.071 17 V CA 2.765 65.154 62.300 0.147 0.000 1.050 17 V CB -1.241 30.659 31.823 0.128 0.000 0.654 17 V HN 0.478 nan 8.190 nan 0.000 0.448 18 A N -0.657 122.240 122.820 0.128 0.000 1.908 18 A HA -0.208 4.112 4.320 0.000 0.000 0.218 18 A C 2.168 179.854 177.584 0.171 0.000 1.181 18 A CA 2.205 54.274 52.037 0.053 0.000 0.627 18 A CB -0.619 18.355 19.000 -0.044 0.000 0.818 18 A HN 0.548 nan 8.150 nan 0.000 0.445 19 L N -0.523 120.786 121.223 0.143 0.000 2.191 19 L HA -0.148 4.193 4.340 0.000 0.000 0.212 19 L C 2.615 179.576 176.870 0.151 0.000 1.103 19 L CA 1.483 56.409 54.840 0.142 0.000 0.769 19 L CB -0.740 41.400 42.059 0.134 0.000 0.908 19 L HN 0.350 nan 8.230 nan 0.000 0.438 20 T N -1.439 113.217 114.554 0.171 0.000 2.803 20 T HA -0.216 4.134 4.350 0.000 0.000 0.269 20 T C 1.384 176.127 174.700 0.073 0.000 1.052 20 T CA 1.201 63.353 62.100 0.086 0.000 1.136 20 T CB -0.362 68.539 68.868 0.056 0.000 0.864 20 T HN 0.243 nan 8.240 nan 0.000 0.467 21 Y N 0.977 121.288 120.300 0.018 0.000 2.716 21 Y HA 0.180 4.730 4.550 0.000 0.000 0.302 21 Y C 0.938 176.865 175.900 0.045 0.000 1.160 21 Y CA -0.416 57.701 58.100 0.029 0.000 1.362 21 Y CB -0.964 37.513 38.460 0.028 0.000 0.988 21 Y HN 0.274 nan 8.280 nan 0.000 0.546 22 I N -1.554 119.110 120.570 0.156 0.000 2.566 22 I HA -0.022 4.148 4.170 0.000 0.000 0.303 22 I C 1.206 177.391 176.117 0.113 0.000 0.983 22 I CA -0.828 60.552 61.300 0.133 0.000 1.235 22 I CB 0.855 38.924 38.000 0.115 0.000 1.386 22 I HN -0.072 nan 8.210 nan 0.000 0.494 23 Y N 4.168 124.471 120.300 0.005 0.000 2.097 23 Y HA -0.170 4.380 4.550 0.000 0.000 0.282 23 Y C 2.032 177.905 175.900 -0.044 0.000 1.152 23 Y CA 1.944 60.032 58.100 -0.020 0.000 1.136 23 Y CB -0.397 38.057 38.460 -0.011 0.000 0.975 23 Y HN 0.593 nan 8.280 nan 0.000 0.498 24 G N -0.333 108.351 108.800 -0.194 0.000 3.314 24 G HA2 0.218 4.178 3.960 0.000 0.000 0.238 24 G HA3 0.218 4.178 3.960 0.000 0.000 0.238 24 G C -0.008 174.703 174.900 -0.314 0.000 1.184 24 G CA -0.218 44.681 45.100 -0.334 0.000 0.806 24 G HN 0.250 nan 8.290 nan 0.000 0.536 25 I N 0.821 121.257 120.570 -0.223 0.000 2.433 25 I HA 0.569 4.739 4.170 0.000 0.000 0.292 25 I C 0.610 176.613 176.117 -0.190 0.000 1.001 25 I CA -0.879 60.276 61.300 -0.242 0.000 1.119 25 I CB 2.113 40.051 38.000 -0.103 0.000 1.289 25 I HN 0.026 nan 8.210 nan 0.000 0.438 26 G N 3.564 112.232 108.800 -0.219 0.000 2.788 26 G HA2 0.308 4.268 3.960 0.000 0.000 0.293 26 G HA3 0.308 4.268 3.960 0.000 0.000 0.293 26 G C 0.384 175.223 174.900 -0.102 0.000 1.305 26 G CA -0.431 44.578 45.100 -0.151 0.000 1.005 26 G HN 0.443 nan 8.290 nan 0.000 0.496 27 K N -0.397 119.963 120.400 -0.067 0.000 2.360 27 K HA -0.083 4.238 4.320 0.000 0.000 0.201 27 K C 2.300 178.883 176.600 -0.029 0.000 1.046 27 K CA 1.230 57.498 56.287 -0.031 0.000 0.940 27 K CB -0.281 32.205 32.500 -0.024 0.000 0.748 27 K HN 0.428 nan 8.250 nan 0.000 0.465 28 A N 0.944 123.726 122.820 -0.063 0.000 1.844 28 A HA -0.071 4.249 4.320 0.000 0.000 0.212 28 A C 2.053 179.612 177.584 -0.041 0.000 1.221 28 A CA 0.698 52.704 52.037 -0.051 0.000 0.607 28 A CB -0.366 18.586 19.000 -0.079 0.000 0.878 28 A HN 0.218 nan 8.150 nan 0.000 0.451 29 R N 0.048 120.452 120.500 -0.159 0.000 2.249 29 R HA -0.086 4.254 4.340 0.000 0.000 0.230 29 R C 2.229 178.583 176.300 0.090 0.000 1.121 29 R CA 0.843 56.824 56.100 -0.198 0.000 0.997 29 R CB -0.483 29.247 30.300 -0.950 0.000 0.867 29 R HN 0.543 nan 8.270 nan 0.000 0.465 30 A N 1.870 124.715 122.820 0.042 0.000 1.835 30 A HA -0.204 4.116 4.320 0.000 0.000 0.215 30 A C 1.894 179.561 177.584 0.137 0.000 1.199 30 A CA 1.401 53.500 52.037 0.104 0.000 0.615 30 A CB -0.339 18.696 19.000 0.059 0.000 0.838 30 A HN 0.179 nan 8.150 nan 0.000 0.444 31 K N -0.596 119.862 120.400 0.096 0.000 2.280 31 K HA -0.158 4.162 4.320 0.000 0.000 0.202 31 K C 2.072 178.741 176.600 0.116 0.000 1.047 31 K CA 1.388 57.728 56.287 0.088 0.000 0.942 31 K CB -0.048 32.486 32.500 0.058 0.000 0.739 31 K HN 0.718 nan 8.250 nan 0.000 0.457 32 E N 0.599 120.907 120.200 0.179 0.000 2.014 32 E HA -0.115 4.236 4.350 0.000 0.000 0.190 32 E C 1.989 178.743 176.600 0.257 0.000 0.980 32 E CA 0.769 57.302 56.400 0.223 0.000 0.807 32 E CB -0.054 29.848 29.700 0.336 0.000 0.770 32 E HN 0.251 nan 8.360 nan 0.000 0.451 33 A N 1.069 124.184 122.820 0.492 0.000 2.042 33 A HA -0.192 4.128 4.320 0.000 0.000 0.222 33 A C 2.133 179.849 177.584 0.219 0.000 1.167 33 A CA 1.303 53.660 52.037 0.534 0.000 0.649 33 A CB -0.589 18.789 19.000 0.630 0.000 0.809 33 A HN 0.322 nan 8.150 nan 0.000 0.457 34 L N -1.750 119.570 121.223 0.161 0.000 2.249 34 L HA -0.052 4.288 4.340 0.000 0.000 0.207 34 L C 2.493 179.378 176.870 0.025 0.000 1.090 34 L CA 1.099 55.988 54.840 0.082 0.000 0.802 34 L CB -0.344 41.763 42.059 0.081 0.000 0.947 34 L HN 0.440 nan 8.230 nan 0.000 0.453 35 E N 1.246 121.462 120.200 0.028 0.000 2.005 35 E HA -0.241 4.109 4.350 0.000 0.000 0.198 35 E C 2.047 178.604 176.600 -0.071 0.000 1.010 35 E CA 1.794 58.189 56.400 -0.008 0.000 0.825 35 E CB 0.031 29.739 29.700 0.013 0.000 0.769 35 E HN 0.189 nan 8.360 nan 0.000 0.456 36 K N -0.725 119.584 120.400 -0.151 0.000 2.001 36 K HA -0.117 4.203 4.320 0.000 0.000 0.214 36 K C 2.187 178.632 176.600 -0.260 0.000 1.050 36 K CA 1.881 57.998 56.287 -0.282 0.000 0.934 36 K CB -0.596 31.540 32.500 -0.606 0.000 0.718 36 K HN 0.141 nan 8.250 nan 0.000 0.443 37 T N 0.611 115.003 114.554 -0.270 0.000 3.155 37 T HA 0.016 4.366 4.350 0.000 0.000 0.264 37 T C 0.598 175.256 174.700 -0.070 0.000 1.160 37 T CA 0.746 62.759 62.100 -0.146 0.000 1.075 37 T CB -0.566 68.271 68.868 -0.052 0.000 0.921 37 T HN 0.584 nan 8.240 nan 0.000 0.533 38 G N 2.058 110.817 108.800 -0.068 0.000 2.290 38 G HA2 -0.230 3.730 3.960 0.000 0.000 0.270 38 G HA3 -0.230 3.730 3.960 0.000 0.000 0.270 38 G C -0.258 174.632 174.900 -0.016 0.000 0.891 38 G CA 0.027 45.105 45.100 -0.037 0.000 1.321 38 G HN 0.625 nan 8.290 nan 0.000 0.425 39 I N -0.000 120.569 120.570 -0.001 0.000 2.686 39 I HA 0.253 4.423 4.170 0.000 0.000 0.295 39 I C 0.383 176.509 176.117 0.015 0.000 1.114 39 I CA -1.072 60.234 61.300 0.010 0.000 1.038 39 I CB 2.151 40.164 38.000 0.022 0.000 1.238 39 I HN 0.386 nan 8.210 nan 0.000 0.420 40 N N 5.594 124.302 118.700 0.013 0.000 2.458 40 N HA 0.094 4.834 4.740 0.000 0.000 0.258 40 N C -1.921 173.602 175.510 0.023 0.000 1.219 40 N CA -1.034 52.025 53.050 0.015 0.000 0.902 40 N CB 1.315 39.809 38.487 0.012 0.000 1.076 40 N HN 0.294 nan 8.380 nan 0.000 0.455 41 P HA 0.031 nan 4.420 nan 0.000 0.224 41 P C 0.462 177.779 177.300 0.029 0.000 1.157 41 P CA 0.586 63.707 63.100 0.034 0.000 0.799 41 P CB 0.197 31.919 31.700 0.037 0.000 0.809 42 A N -0.257 122.577 122.820 0.022 0.000 2.121 42 A HA -0.037 4.283 4.320 0.000 0.000 0.218 42 A C 1.057 178.650 177.584 0.015 0.000 1.154 42 A CA 1.008 53.056 52.037 0.018 0.000 0.679 42 A CB -1.854 17.155 19.000 0.015 0.000 0.795 42 A HN 0.303 nan 8.150 nan 0.000 0.458 43 T N -0.741 113.821 114.554 0.014 0.000 2.908 43 T HA 0.314 4.664 4.350 0.000 0.000 0.301 43 T C 0.131 174.836 174.700 0.008 0.000 1.019 43 T CA -0.501 61.605 62.100 0.010 0.000 1.152 43 T CB 0.451 69.325 68.868 0.011 0.000 0.966 43 T HN 0.248 nan 8.240 nan 0.000 0.540 44 R N 2.611 123.112 120.500 0.003 0.000 2.489 44 R HA 0.246 4.586 4.340 0.000 0.000 0.287 44 R C 1.396 177.692 176.300 -0.005 0.000 1.053 44 R CA -0.307 55.791 56.100 -0.003 0.000 1.036 44 R CB -0.089 30.207 30.300 -0.006 0.000 0.966 44 R HN 0.627 nan 8.270 nan 0.000 0.432 45 V N 4.774 124.681 119.914 -0.012 0.000 2.363 45 V HA -0.404 3.716 4.120 0.000 0.000 0.254 45 V C 1.988 178.076 176.094 -0.011 0.000 1.074 45 V CA 2.539 64.832 62.300 -0.012 0.000 1.069 45 V CB -0.670 31.136 31.823 -0.029 0.000 0.659 45 V HN 0.818 nan 8.190 nan 0.000 0.455 46 K N 0.138 120.529 120.400 -0.014 0.000 2.057 46 K HA -0.160 4.160 4.320 0.000 0.000 0.206 46 K C 1.504 178.101 176.600 -0.005 0.000 1.050 46 K CA 2.003 58.283 56.287 -0.011 0.000 0.935 46 K CB -0.423 32.069 32.500 -0.013 0.000 0.715 46 K HN 0.346 nan 8.250 nan 0.000 0.439 47 D N 0.892 121.290 120.400 -0.004 0.000 2.378 47 D HA 0.042 4.682 4.640 0.000 0.000 0.227 47 D C 0.661 176.962 176.300 0.002 0.000 1.012 47 D CA 0.296 54.295 54.000 -0.001 0.000 0.905 47 D CB -0.006 40.794 40.800 -0.000 0.000 0.895 47 D HN 0.219 nan 8.370 nan 0.000 0.532 48 L N 0.244 121.469 121.223 0.003 0.000 2.461 48 L HA 0.023 4.363 4.340 0.000 0.000 0.259 48 L C 0.901 177.774 176.870 0.006 0.000 1.248 48 L CA 0.512 55.356 54.840 0.006 0.000 0.823 48 L CB 0.471 42.535 42.059 0.009 0.000 1.111 48 L HN -0.151 nan 8.230 nan 0.000 0.516 49 T N -0.606 113.952 114.554 0.007 0.000 2.918 49 T HA 0.104 4.454 4.350 0.000 0.000 0.286 49 T C 0.572 175.276 174.700 0.007 0.000 1.026 49 T CA -0.467 61.637 62.100 0.006 0.000 1.031 49 T CB 1.817 70.688 68.868 0.005 0.000 1.046 49 T HN 0.519 nan 8.240 nan 0.000 0.479 50 E N 1.701 121.905 120.200 0.006 0.000 2.265 50 E HA -0.024 4.326 4.350 0.000 0.000 0.196 50 E C 1.974 178.579 176.600 0.008 0.000 0.996 50 E CA 1.325 57.729 56.400 0.007 0.000 0.832 50 E CB -0.230 29.473 29.700 0.005 0.000 0.756 50 E HN 0.678 nan 8.360 nan 0.000 0.491 51 A N 0.454 123.277 122.820 0.006 0.000 1.897 51 A HA -0.131 4.189 4.320 0.000 0.000 0.215 51 A C 1.952 179.542 177.584 0.009 0.000 1.181 51 A CA 1.395 53.435 52.037 0.006 0.000 0.620 51 A CB -0.365 18.637 19.000 0.003 0.000 0.821 51 A HN 0.290 nan 8.150 nan 0.000 0.443 52 E N -0.158 120.049 120.200 0.011 0.000 2.107 52 E HA -0.085 4.265 4.350 0.000 0.000 0.191 52 E C 1.741 178.356 176.600 0.025 0.000 0.982 52 E CA 1.160 57.569 56.400 0.016 0.000 0.809 52 E CB -0.244 29.465 29.700 0.016 0.000 0.756 52 E HN 0.354 nan 8.360 nan 0.000 0.459 53 V N 1.179 121.106 119.914 0.022 0.000 2.913 53 V HA -0.160 3.960 4.120 0.000 0.000 0.260 53 V C 2.015 178.125 176.094 0.026 0.000 1.098 53 V CA 1.011 63.326 62.300 0.025 0.000 1.121 53 V CB -0.095 31.739 31.823 0.018 0.000 0.714 53 V HN 0.129 nan 8.190 nan 0.000 0.487 54 V N -0.338 119.589 119.914 0.022 0.000 2.685 54 V HA -0.047 4.073 4.120 0.000 0.000 0.244 54 V C 2.438 178.549 176.094 0.027 0.000 1.054 54 V CA 1.203 63.514 62.300 0.020 0.000 1.076 54 V CB -0.543 31.287 31.823 0.013 0.000 0.725 54 V HN 0.432 nan 8.190 nan 0.000 0.467 55 R N -0.096 120.422 120.500 0.030 0.000 2.092 55 R HA -0.015 4.325 4.340 0.000 0.000 0.231 55 R C 2.259 178.609 176.300 0.083 0.000 1.119 55 R CA 1.171 57.295 56.100 0.041 0.000 0.970 55 R CB -0.334 29.979 30.300 0.020 0.000 0.864 55 R HN 0.382 nan 8.270 nan 0.000 0.440 56 L N 0.251 121.521 121.223 0.079 0.000 2.007 56 L HA -0.119 4.221 4.340 0.000 0.000 0.205 56 L C 2.814 179.729 176.870 0.074 0.000 1.073 56 L CA 1.194 56.100 54.840 0.110 0.000 0.744 56 L CB -0.324 41.789 42.059 0.091 0.000 0.898 56 L HN 0.131 nan 8.230 nan 0.000 0.435 57 R N -0.233 120.296 120.500 0.048 0.000 2.117 57 R HA -0.203 4.137 4.340 0.000 0.000 0.243 57 R C 2.111 178.413 176.300 0.004 0.000 1.143 57 R CA 1.655 57.771 56.100 0.027 0.000 0.968 57 R CB 0.053 30.367 30.300 0.023 0.000 0.863 57 R HN 0.357 nan 8.270 nan 0.000 0.444 58 E N -0.684 119.524 120.200 0.014 0.000 2.086 58 E HA -0.162 4.188 4.350 0.000 0.000 0.190 58 E C 1.680 178.262 176.600 -0.030 0.000 0.975 58 E CA 0.778 57.176 56.400 -0.003 0.000 0.813 58 E CB -0.625 29.083 29.700 0.014 0.000 0.768 58 E HN 0.395 nan 8.360 nan 0.000 0.457 59 Y N 2.292 122.535 120.300 -0.094 0.000 2.145 59 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 59 Y C 2.159 177.900 175.900 -0.266 0.000 1.145 59 Y CA 1.188 59.187 58.100 -0.169 0.000 1.148 59 Y CB -0.524 37.838 38.460 -0.163 0.000 0.981 59 Y HN -0.208 nan 8.280 nan 0.000 0.507 60 V N 0.926 120.484 119.914 -0.593 0.000 2.229 60 V HA -0.280 3.840 4.120 0.000 0.000 0.243 60 V C 2.262 178.156 176.094 -0.334 0.000 1.042 60 V CA 2.286 64.229 62.300 -0.595 0.000 1.000 60 V CB -0.823 30.948 31.823 -0.087 0.000 0.637 60 V HN 0.369 nan 8.190 nan 0.000 0.446 61 E N 0.336 120.448 120.200 -0.147 0.000 2.187 61 E HA -0.200 4.150 4.350 0.000 0.000 0.199 61 E C 0.649 177.183 176.600 -0.110 0.000 1.004 61 E CA 1.167 57.525 56.400 -0.070 0.000 0.813 61 E CB -0.207 29.474 29.700 -0.032 0.000 0.736 61 E HN 0.652 nan 8.360 nan 0.000 0.468 62 N N -0.584 117.998 118.700 -0.196 0.000 2.800 62 N HA 0.095 4.835 4.740 0.000 0.000 0.240 62 N C -0.323 174.986 175.510 -0.334 0.000 1.096 62 N CA -0.028 52.913 53.050 -0.183 0.000 0.877 62 N CB 1.395 39.818 38.487 -0.107 0.000 1.138 62 N HN -0.096 nan 8.380 nan 0.000 0.509 63 T N -0.018 114.304 114.554 -0.387 0.000 3.515 63 T HA 0.018 4.368 4.350 0.000 0.000 0.280 63 T C -1.615 172.810 174.700 -0.459 0.000 0.886 63 T CA -0.024 61.723 62.100 -0.589 0.000 0.820 63 T CB -0.101 67.987 68.868 -1.300 0.000 1.163 63 T HN 0.351 nan 8.240 nan 0.000 0.805 64 W N 2.165 123.376 121.300 -0.147 0.000 3.033 64 W HA 0.648 5.308 4.660 -0.000 0.000 0.336 64 W C -0.474 176.006 176.519 -0.065 0.000 1.173 64 W CA -1.185 56.103 57.345 -0.095 0.000 1.185 64 W CB 1.530 30.926 29.460 -0.107 0.000 1.425 64 W HN 0.051 nan 8.180 nan 0.000 0.536 65 K N 2.336 122.859 120.400 0.205 0.000 2.263 65 K HA 0.537 4.857 4.320 0.000 0.000 0.282 65 K C -0.532 176.133 176.600 0.108 0.000 1.089 65 K CA 0.058 56.414 56.287 0.115 0.000 0.907 65 K CB 0.141 32.689 32.500 0.080 0.000 1.148 65 K HN 0.388 nan 8.250 nan 0.000 0.470 66 L N 2.275 123.568 121.223 0.118 0.000 2.267 66 L HA 0.429 4.769 4.340 0.000 0.000 0.264 66 L C 0.621 177.598 176.870 0.177 0.000 1.021 66 L CA -1.205 53.713 54.840 0.131 0.000 0.861 66 L CB 0.637 42.775 42.059 0.133 0.000 1.443 66 L HN 0.660 nan 8.230 nan 0.000 0.475 67 E N 0.467 120.820 120.200 0.256 0.000 3.771 67 E HA -0.320 4.030 4.350 0.000 0.000 0.271 67 E C 1.247 177.914 176.600 0.113 0.000 1.545 67 E CA 1.312 57.840 56.400 0.214 0.000 2.358 67 E CB -1.086 28.677 29.700 0.106 0.000 2.055 67 E HN 0.976 nan 8.360 nan 0.000 0.431 68 G N 0.682 109.482 108.800 0.000 0.000 2.740 68 G HA2 -0.432 3.528 3.960 0.000 0.000 0.224 68 G HA3 -0.432 3.528 3.960 0.000 0.000 0.224 68 G C 1.361 176.265 174.900 0.006 0.000 1.156 68 G CA 1.907 46.986 45.100 -0.034 0.000 0.766 68 G HN 0.651 nan 8.290 nan 0.000 0.623 69 E N -0.173 120.049 120.200 0.037 0.000 2.171 69 E HA -0.108 4.242 4.350 0.000 0.000 0.197 69 E C 2.392 179.030 176.600 0.063 0.000 0.997 69 E CA 0.796 57.221 56.400 0.041 0.000 0.810 69 E CB -0.195 29.532 29.700 0.044 0.000 0.738 69 E HN 0.531 nan 8.360 nan 0.000 0.467 70 L N 0.302 121.595 121.223 0.115 0.000 2.007 70 L HA -0.114 4.226 4.340 0.000 0.000 0.205 70 L C 2.568 179.542 176.870 0.173 0.000 1.073 70 L CA 1.193 56.132 54.840 0.164 0.000 0.744 70 L CB -0.196 42.025 42.059 0.270 0.000 0.898 70 L HN 0.109 nan 8.230 nan 0.000 0.435 71 R N -0.134 120.461 120.500 0.160 0.000 2.170 71 R HA -0.183 4.157 4.340 0.000 0.000 0.242 71 R C 2.196 178.501 176.300 0.008 0.000 1.145 71 R CA 1.216 57.335 56.100 0.032 0.000 0.984 71 R CB -0.491 29.689 30.300 -0.199 0.000 0.869 71 R HN 0.463 nan 8.270 nan 0.000 0.455 72 A N 1.071 123.897 122.820 0.010 0.000 1.873 72 A HA -0.209 4.111 4.320 0.000 0.000 0.215 72 A C 2.056 179.644 177.584 0.007 0.000 1.186 72 A CA 1.357 53.394 52.037 0.000 0.000 0.616 72 A CB -0.366 18.636 19.000 0.003 0.000 0.823 72 A HN 0.398 nan 8.150 nan 0.000 0.442 73 E N -0.212 120.002 120.200 0.024 0.000 2.001 73 E HA -0.152 4.198 4.350 0.000 0.000 0.195 73 E C 1.950 178.553 176.600 0.006 0.000 1.002 73 E CA 1.680 58.090 56.400 0.018 0.000 0.819 73 E CB -0.259 29.458 29.700 0.029 0.000 0.769 73 E HN 0.219 nan 8.360 nan 0.000 0.454 74 V N 1.531 121.458 119.914 0.020 0.000 2.233 74 V HA -0.392 3.728 4.120 0.000 0.000 0.252 74 V C 2.496 178.566 176.094 -0.040 0.000 1.063 74 V CA 2.323 64.622 62.300 -0.002 0.000 1.032 74 V CB -1.070 30.776 31.823 0.039 0.000 0.645 74 V HN 0.548 nan 8.190 nan 0.000 0.446 75 A N -0.367 122.434 122.820 -0.031 0.000 1.917 75 A HA -0.202 4.118 4.320 0.000 0.000 0.219 75 A C 2.430 179.983 177.584 -0.052 0.000 1.182 75 A CA 2.582 54.589 52.037 -0.051 0.000 0.633 75 A CB -0.927 18.050 19.000 -0.038 0.000 0.819 75 A HN 0.685 nan 8.150 nan 0.000 0.448 76 A N 0.121 122.922 122.820 -0.033 0.000 1.883 76 A HA -0.237 4.083 4.320 0.000 0.000 0.217 76 A C 2.028 179.591 177.584 -0.035 0.000 1.186 76 A CA 1.798 53.819 52.037 -0.027 0.000 0.624 76 A CB -0.715 18.277 19.000 -0.014 0.000 0.822 76 A HN 0.597 nan 8.150 nan 0.000 0.444 77 N N 0.188 118.864 118.700 -0.041 0.000 1.997 77 N HA -0.174 4.566 4.740 0.000 0.000 0.198 77 N C 1.797 177.264 175.510 -0.073 0.000 1.063 77 N CA 1.891 54.913 53.050 -0.047 0.000 0.860 77 N CB -0.609 37.849 38.487 -0.049 0.000 1.063 77 N HN 0.522 nan 8.380 nan 0.000 0.424 78 I N 1.589 122.076 120.570 -0.138 0.000 2.147 78 I HA -0.342 3.828 4.170 0.000 0.000 0.245 78 I C 2.543 178.599 176.117 -0.102 0.000 1.059 78 I CA 1.378 62.555 61.300 -0.205 0.000 1.320 78 I CB -0.302 37.492 38.000 -0.343 0.000 1.021 78 I HN 0.191 nan 8.210 nan 0.000 0.415 79 K N 0.875 121.230 120.400 -0.074 0.000 2.113 79 K HA -0.241 4.079 4.320 0.000 0.000 0.208 79 K C 2.138 178.723 176.600 -0.025 0.000 1.047 79 K CA 1.572 57.834 56.287 -0.041 0.000 0.928 79 K CB -0.334 32.146 32.500 -0.033 0.000 0.716 79 K HN 0.350 nan 8.250 nan 0.000 0.446 80 R N 1.197 121.683 120.500 -0.024 0.000 2.082 80 R HA -0.099 4.241 4.340 0.000 0.000 0.228 80 R C 2.436 178.735 176.300 -0.001 0.000 1.140 80 R CA 1.731 57.825 56.100 -0.010 0.000 0.920 80 R CB -0.625 29.670 30.300 -0.009 0.000 0.828 80 R HN 0.274 nan 8.270 nan 0.000 0.430 81 L N -0.724 120.500 121.223 0.001 0.000 2.549 81 L HA -0.012 4.328 4.340 0.000 0.000 0.230 81 L C 2.241 179.124 176.870 0.022 0.000 1.162 81 L CA 0.999 55.851 54.840 0.020 0.000 0.834 81 L CB -0.472 41.608 42.059 0.034 0.000 0.947 81 L HN 0.336 nan 8.230 nan 0.000 0.452 82 M N -0.172 119.433 119.600 0.008 0.000 2.466 82 M HA -0.020 4.460 4.480 0.000 0.000 0.265 82 M C 1.350 177.656 176.300 0.009 0.000 1.122 82 M CA 0.941 56.247 55.300 0.010 0.000 1.157 82 M CB 0.158 32.757 32.600 -0.001 0.000 1.352 82 M HN 0.205 nan 8.290 nan 0.000 0.464 83 D N 1.266 121.669 120.400 0.006 0.000 2.162 83 D HA 0.049 4.689 4.640 0.000 0.000 0.203 83 D C 0.863 177.170 176.300 0.011 0.000 0.967 83 D CA 0.785 54.788 54.000 0.006 0.000 0.840 83 D CB -0.073 40.729 40.800 0.003 0.000 0.972 83 D HN 0.464 nan 8.370 nan 0.000 0.482 84 I N -1.657 118.922 120.570 0.015 0.000 2.532 84 I HA 0.349 4.519 4.170 0.000 0.000 0.292 84 I C 1.559 177.692 176.117 0.026 0.000 1.014 84 I CA -0.653 60.658 61.300 0.019 0.000 1.340 84 I CB 1.338 39.350 38.000 0.020 0.000 1.422 84 I HN -0.195 nan 8.210 nan 0.000 0.528 85 G N 4.511 113.327 108.800 0.027 0.000 2.621 85 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 85 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 85 G C 0.873 175.804 174.900 0.051 0.000 1.127 85 G CA 0.320 45.440 45.100 0.034 0.000 0.747 85 G HN 0.878 nan 8.290 nan 0.000 0.561 86 C N -1.549 117.783 119.300 0.053 0.000 2.970 86 C HA 0.010 4.470 4.460 0.000 0.000 0.381 86 C C 1.721 176.774 174.990 0.105 0.000 1.234 86 C CA 0.687 59.751 59.018 0.077 0.000 1.851 86 C CB -0.008 27.771 27.740 0.065 0.000 2.576 86 C HN 0.570 nan 8.230 nan 0.000 0.714 87 Y N 0.836 121.148 120.300 0.021 0.000 2.447 87 Y HA 0.228 4.778 4.550 0.000 0.000 0.286 87 Y C 2.603 178.515 175.900 0.021 0.000 1.153 87 Y CA 1.491 59.600 58.100 0.015 0.000 1.241 87 Y CB -0.865 37.600 38.460 0.007 0.000 1.284 87 Y HN 0.742 nan 8.280 nan 0.000 0.520 88 R N 0.364 120.846 120.500 -0.030 0.000 2.154 88 R HA -0.164 4.176 4.340 0.000 0.000 0.248 88 R C 2.075 178.348 176.300 -0.044 0.000 1.155 88 R CA 1.786 57.818 56.100 -0.114 0.000 0.979 88 R CB -0.821 29.516 30.300 0.062 0.000 0.869 88 R HN 0.604 nan 8.270 nan 0.000 0.452 89 G N 0.346 109.164 108.800 0.031 0.000 2.430 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 1.438 176.359 174.900 0.035 0.000 1.146 89 G CA 0.223 45.380 45.100 0.095 0.000 0.793 89 G HN 0.226 nan 8.290 nan 0.000 0.537 90 L N 0.016 121.204 121.223 -0.058 0.000 2.093 90 L HA 0.011 4.351 4.340 0.000 0.000 0.208 90 L C 2.987 179.769 176.870 -0.148 0.000 1.085 90 L CA 0.490 55.284 54.840 -0.077 0.000 0.755 90 L CB -0.314 41.707 42.059 -0.064 0.000 0.904 90 L HN 0.032 nan 8.230 nan 0.000 0.435 91 R N -0.620 119.695 120.500 -0.307 0.000 2.193 91 R HA -0.110 4.230 4.340 0.000 0.000 0.229 91 R C 2.078 178.216 176.300 -0.270 0.000 1.110 91 R CA 0.979 56.869 56.100 -0.350 0.000 0.988 91 R CB -0.749 29.245 30.300 -0.509 0.000 0.871 91 R HN 0.517 nan 8.270 nan 0.000 0.458 92 H N 0.325 119.323 119.070 -0.119 0.000 2.343 92 H HA 0.102 4.658 4.556 0.000 0.000 0.303 92 H C 2.109 177.402 175.328 -0.058 0.000 1.068 92 H CA 1.016 57.020 56.048 -0.074 0.000 1.359 92 H CB 0.228 29.955 29.762 -0.058 0.000 1.402 92 H HN 0.127 nan 8.280 nan 0.000 0.515 93 R N 0.497 121.037 120.500 0.067 0.000 2.082 93 R HA -0.089 4.251 4.340 0.000 0.000 0.234 93 R C 2.291 178.591 176.300 -0.001 0.000 1.136 93 R CA 0.890 57.005 56.100 0.025 0.000 0.935 93 R CB -0.084 30.222 30.300 0.011 0.000 0.842 93 R HN 0.068 nan 8.270 nan 0.000 0.430 94 R N -0.021 120.464 120.500 -0.026 0.000 2.303 94 R HA -0.061 4.279 4.340 0.000 0.000 0.225 94 R C 1.170 177.449 176.300 -0.036 0.000 1.114 94 R CA 1.044 57.125 56.100 -0.033 0.000 1.007 94 R CB -0.780 29.491 30.300 -0.048 0.000 0.861 94 R HN 0.674 nan 8.270 nan 0.000 0.471 95 G N 0.533 109.308 108.800 -0.041 0.000 2.160 95 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 95 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 95 G C 0.081 174.944 174.900 -0.062 0.000 1.008 95 G CA 0.378 45.455 45.100 -0.039 0.000 0.724 95 G HN 0.258 nan 8.290 nan 0.000 0.514 96 L N 0.854 122.021 121.223 -0.095 0.000 2.358 96 L HA 0.536 4.876 4.340 0.000 0.000 0.268 96 L C -1.492 175.298 176.870 -0.133 0.000 1.032 96 L CA -2.652 52.132 54.840 -0.093 0.000 0.805 96 L CB 1.155 43.167 42.059 -0.078 0.000 1.253 96 L HN -0.113 nan 8.230 nan 0.000 0.452 97 P HA -0.038 nan 4.420 nan 0.000 0.264 97 P C 0.389 177.600 177.300 -0.148 0.000 1.183 97 P CA 0.040 63.076 63.100 -0.107 0.000 0.763 97 P CB 1.027 32.692 31.700 -0.058 0.000 0.807 98 V N 4.294 124.097 119.914 -0.185 0.000 2.575 98 V HA -0.021 4.099 4.120 0.000 0.000 0.242 98 V C 1.808 177.856 176.094 -0.076 0.000 1.045 98 V CA 1.242 63.418 62.300 -0.207 0.000 1.065 98 V CB -0.848 30.794 31.823 -0.302 0.000 0.717 98 V HN 0.495 nan 8.190 nan 0.000 0.467 99 R N 1.648 122.122 120.500 -0.045 0.000 4.054 99 R HA 0.256 4.596 4.340 0.000 0.000 0.227 99 R C 1.075 177.385 176.300 0.017 0.000 1.902 99 R CA 0.546 56.645 56.100 -0.002 0.000 1.590 99 R CB -0.835 29.462 30.300 -0.006 0.000 1.245 99 R HN 0.501 nan 8.270 nan 0.000 0.647 100 G N 1.988 110.813 108.800 0.041 0.000 2.352 100 G HA2 -0.308 3.652 3.960 0.000 0.000 0.283 100 G HA3 -0.308 3.652 3.960 0.000 0.000 0.283 100 G C -0.353 174.563 174.900 0.027 0.000 0.946 100 G CA 0.256 45.389 45.100 0.056 0.000 1.317 100 G HN 0.422 nan 8.290 nan 0.000 0.478 101 Q N -0.861 118.949 119.800 0.016 0.000 2.486 101 Q HA 0.707 5.047 4.340 0.000 0.000 0.274 101 Q C 0.656 176.662 176.000 0.009 0.000 1.076 101 Q CA -1.049 54.758 55.803 0.007 0.000 0.872 101 Q CB 1.000 29.735 28.738 -0.004 0.000 1.383 101 Q HN 0.680 nan 8.270 nan 0.000 0.478 102 R N -0.510 119.992 120.500 0.004 0.000 2.438 102 R HA 0.341 4.681 4.340 0.000 0.000 0.287 102 R C -0.014 176.287 176.300 0.002 0.000 1.077 102 R CA 0.007 56.110 56.100 0.005 0.000 1.034 102 R CB 0.046 30.347 30.300 0.002 0.000 0.993 102 R HN 0.722 nan 8.270 nan 0.000 0.459 103 T N -1.251 113.306 114.554 0.004 0.000 3.228 103 T HA 0.165 4.515 4.350 0.000 0.000 0.278 103 T C 1.166 175.866 174.700 0.000 0.000 1.014 103 T CA -0.581 61.519 62.100 -0.000 0.000 0.904 103 T CB 0.082 68.950 68.868 0.000 0.000 1.110 103 T HN 0.713 nan 8.240 nan 0.000 0.541 104 R N 1.625 122.125 120.500 0.001 0.000 2.189 104 R HA 0.170 4.510 4.340 0.000 0.000 0.203 104 R C 0.150 176.450 176.300 -0.001 0.000 1.012 104 R CA 1.157 57.257 56.100 0.001 0.000 1.015 104 R CB 0.340 30.641 30.300 0.002 0.000 0.938 104 R HN 0.544 nan 8.270 nan 0.000 0.472 105 T N -2.012 112.541 114.554 -0.002 0.000 2.885 105 T HA 0.270 4.620 4.350 0.000 0.000 0.322 105 T C -1.429 173.268 174.700 -0.004 0.000 1.387 105 T CA -0.999 61.100 62.100 -0.003 0.000 1.041 105 T CB 1.273 70.139 68.868 -0.002 0.000 1.287 105 T HN 0.243 nan 8.240 nan 0.000 0.491 106 N N 0.127 118.824 118.700 -0.005 0.000 2.522 106 N HA -0.074 4.666 4.740 0.000 0.000 0.281 106 N C 0.073 175.578 175.510 -0.008 0.000 1.267 106 N CA 0.826 53.873 53.050 -0.006 0.000 0.675 106 N CB -1.423 37.061 38.487 -0.005 0.000 0.890 106 N HN 1.481 nan 8.380 nan 0.000 0.542 107 A N 0.589 123.404 122.820 -0.010 0.000 2.449 107 A HA 0.181 4.501 4.320 0.000 0.000 0.238 107 A C 1.424 178.999 177.584 -0.014 0.000 1.009 107 A CA -0.335 51.694 52.037 -0.014 0.000 1.136 107 A CB 0.413 19.404 19.000 -0.015 0.000 1.152 107 A HN 0.209 nan 8.150 nan 0.000 0.469 108 R N -0.140 120.353 120.500 -0.011 0.000 2.120 108 R HA -0.073 4.267 4.340 0.000 0.000 0.234 108 R C 1.875 178.169 176.300 -0.010 0.000 1.123 108 R CA 1.788 57.883 56.100 -0.009 0.000 0.975 108 R CB -1.515 28.781 30.300 -0.007 0.000 0.866 108 R HN 0.441 nan 8.270 nan 0.000 0.446 109 T N 0.039 114.586 114.554 -0.011 0.000 2.929 109 T HA -0.100 4.250 4.350 0.000 0.000 0.271 109 T C 1.764 176.457 174.700 -0.012 0.000 1.085 109 T CA 1.311 63.405 62.100 -0.011 0.000 1.125 109 T CB 0.038 68.900 68.868 -0.011 0.000 0.874 109 T HN 0.128 nan 8.240 nan 0.000 0.494 110 R N -0.595 119.895 120.500 -0.016 0.000 2.279 110 R HA 0.343 4.683 4.340 0.000 0.000 0.195 110 R C 2.256 178.544 176.300 -0.019 0.000 0.905 110 R CA 0.465 56.553 56.100 -0.021 0.000 1.044 110 R CB 0.300 30.579 30.300 -0.034 0.000 1.056 110 R HN 0.176 nan 8.270 nan 0.000 0.535 111 K N -0.839 119.551 120.400 -0.016 0.000 2.202 111 K HA 0.286 4.606 4.320 0.000 0.000 0.201 111 K C 0.563 177.157 176.600 -0.010 0.000 1.051 111 K CA 0.777 57.056 56.287 -0.014 0.000 0.977 111 K CB 0.681 33.174 32.500 -0.013 0.000 0.792 111 K HN 0.285 nan 8.250 nan 0.000 0.469 112 G N 1.143 109.938 108.800 -0.008 0.000 2.384 112 G HA2 -0.151 3.809 3.960 0.000 0.000 0.200 112 G HA3 -0.151 3.809 3.960 0.000 0.000 0.200 112 G C -2.876 172.020 174.900 -0.006 0.000 1.205 112 G CA -1.075 44.021 45.100 -0.006 0.000 1.116 112 G HN -0.037 nan 8.290 nan 0.000 0.547 113 P HA 0.459 nan 4.420 nan 0.000 0.274 113 P C 0.062 177.360 177.300 -0.004 0.000 1.231 113 P CA -0.366 62.731 63.100 -0.004 0.000 0.790 113 P CB 0.453 32.151 31.700 -0.004 0.000 0.951 114 R N 1.842 122.339 120.500 -0.004 0.000 2.640 114 R HA 0.037 4.377 4.340 0.000 0.000 0.270 114 R C 0.240 176.538 176.300 -0.003 0.000 1.024 114 R CA 0.523 56.621 56.100 -0.004 0.000 1.085 114 R CB 0.155 30.453 30.300 -0.003 0.000 0.963 114 R HN 0.437 nan 8.270 nan 0.000 0.426 115 K N 1.906 122.304 120.400 -0.003 0.000 2.901 115 K HA 0.136 4.456 4.320 0.000 0.000 0.199 115 K C -0.529 176.070 176.600 -0.002 0.000 1.140 115 K CA -0.252 56.033 56.287 -0.003 0.000 1.030 115 K CB 1.083 33.582 32.500 -0.003 0.000 1.437 115 K HN 0.469 nan 8.250 nan 0.000 0.552 116 T N 1.170 115.722 114.554 -0.002 0.000 2.897 116 T HA -0.029 4.321 4.350 0.000 0.000 0.304 116 T C 0.429 175.128 174.700 -0.001 0.000 1.051 116 T CA 0.234 62.333 62.100 -0.002 0.000 1.132 116 T CB 0.358 69.225 68.868 -0.002 0.000 1.066 116 T HN 0.064 nan 8.240 nan 0.000 0.518 117 V N 1.116 121.030 119.914 -0.001 0.000 3.158 117 V HA 0.808 4.928 4.120 0.000 0.000 0.311 117 V C 0.425 176.518 176.094 -0.001 0.000 1.181 117 V CA -1.413 60.887 62.300 -0.001 0.000 1.054 117 V CB 1.885 33.707 31.823 -0.001 0.000 1.085 117 V HN 1.088 nan 8.190 nan 0.000 0.446 118 A N -0.103 122.717 122.820 -0.001 0.000 2.346 118 A HA 0.838 5.158 4.320 0.000 0.000 0.252 118 A C 0.450 178.034 177.584 -0.000 0.000 1.089 118 A CA 0.627 52.663 52.037 -0.001 0.000 0.797 118 A CB 0.256 19.256 19.000 -0.000 0.000 1.047 118 A HN 1.544 nan 8.150 nan 0.000 0.494 119 G N -0.604 108.196 108.800 -0.000 0.000 2.782 119 G HA2 0.521 4.481 3.960 0.000 0.000 0.304 119 G HA3 0.521 4.481 3.960 0.000 0.000 0.304 119 G C -1.124 173.776 174.900 -0.000 0.000 1.315 119 G CA -0.550 44.550 45.100 -0.000 0.000 0.791 119 G HN 0.770 nan 8.290 nan 0.000 0.519 120 K N 0.593 120.993 120.400 -0.000 0.000 2.334 120 K HA 0.434 4.754 4.320 0.000 0.000 0.265 120 K C 0.379 176.979 176.600 -0.000 0.000 1.039 120 K CA -0.559 55.727 56.287 -0.000 0.000 0.920 120 K CB 1.033 33.533 32.500 -0.000 0.000 1.160 120 K HN 0.259 nan 8.250 nan 0.000 0.451 121 K N 2.015 122.415 120.400 -0.000 0.000 1.996 121 K HA -0.065 4.255 4.320 0.000 0.000 0.216 121 K C -0.149 176.451 176.600 -0.000 0.000 1.022 121 K CA 0.933 57.219 56.287 -0.000 0.000 1.007 121 K CB -0.276 32.224 32.500 -0.000 0.000 0.946 121 K HN 0.314 nan 8.250 nan 0.000 0.447 122 K N 1.204 121.603 120.400 -0.000 0.000 2.166 122 K HA 0.073 4.393 4.320 0.000 0.000 0.258 122 K C -1.146 175.454 176.600 -0.000 0.000 1.207 122 K CA 0.855 57.142 56.287 -0.000 0.000 1.227 122 K CB -0.770 31.730 32.500 -0.000 0.000 0.872 122 K HN 0.461 nan 8.250 nan 0.000 0.426 123 A N 5.343 128.163 122.820 -0.000 0.000 2.051 123 A HA 0.211 4.531 4.320 0.000 0.000 0.234 123 A C -2.306 175.277 177.584 -0.000 0.000 2.211 123 A CA -0.871 51.166 52.037 -0.000 0.000 1.967 123 A CB -0.386 18.614 19.000 -0.000 0.000 0.646 123 A HN 0.564 nan 8.150 nan 0.000 0.933 124 P HA -0.173 nan 4.420 nan 0.000 0.035 124 P C 0.834 178.134 177.300 -0.001 0.000 0.507 124 P CA 1.166 64.266 63.100 -0.001 0.000 1.047 124 P CB -0.225 31.474 31.700 -0.001 0.000 1.842 125 R N 0.804 121.304 120.500 -0.001 0.000 2.325 125 R HA 0.085 4.425 4.340 0.000 0.000 0.214 125 R C 0.602 176.901 176.300 -0.001 0.000 0.961 125 R CA 0.283 56.383 56.100 -0.001 0.000 1.086 125 R CB -0.401 29.898 30.300 -0.001 0.000 1.037 125 R HN 0.244 nan 8.270 nan 0.000 0.493 126 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 56.286 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543